REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1q3s_1_G DATA FIRST_RESID 10 DATA SEQUENCE VILPEGTQRY VGRDAQRLNI LAARIIAETV RTTLGPKGMD KMLVDSLGDI DATA SEQUENCE VVTNDCATIL DKIDLQHPAA KMMVEVAKTQ DKEAGDGTTT AVVIAGELLR DATA SEQUENCE KAEELLDQNI HPSIIIKGYA LAAEKAQEIL DEIAIRVDPD DEETLLKIAA DATA SEQUENCE TSITGKNAES HKELLAKLAV EAVKQVAEKK DGKYVVDLDN IKFEKKAGEG DATA SEQUENCE VEESELVRGV VIDKEVVHPR MPKRVENAKI ALINEALEVK KTETDAKINI DATA SEQUENCE TSPDQLMSFL EQEEKMLKDM VDHIAQTGAN VVFVQKGIDD LAQHYLAKYG DATA SEQUENCE IMAVRRVKKS DMEKLAKATG AKIVTNVKDL TPEDLGYAEV VEERKLAGEN DATA SEQUENCE MIFVEGCKNP KAVTILIRGG TEHVIDEVER ALEDAVKVVK DVMEDGAVLP DATA SEQUENCE AGGAPEIELA IRLDEYAKQV GGKEALAIEN FADALKIIPK TLAENAGLDT DATA SEQUENCE VEMLVKVISE HKNRGLGIGI DVFEGKPADM LEKGIIEPLR VKKQAIKSAS DATA SEQUENCE EAAIMILRID DVIAAKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.089 176.094 -0.008 0.000 1.182 10 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 10 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 11 I N -1.011 119.553 120.570 -0.009 0.000 3.918 11 I HA 0.400 4.570 4.170 0.000 0.000 0.272 11 I C -0.751 175.360 176.117 -0.010 0.000 1.070 11 I CA 0.445 61.740 61.300 -0.009 0.000 1.366 11 I CB 0.873 38.866 38.000 -0.011 0.000 1.983 11 I HN 0.315 nan 8.210 nan 0.000 0.392 12 L N 2.505 123.720 121.223 -0.012 0.000 2.319 12 L HA 0.503 4.843 4.340 0.000 0.000 0.267 12 L C -2.277 174.586 176.870 -0.012 0.000 1.011 12 L CA -1.498 53.335 54.840 -0.013 0.000 0.818 12 L CB 1.917 43.965 42.059 -0.018 0.000 1.316 12 L HN 0.019 nan 8.230 nan 0.000 0.432 13 P HA 0.118 nan 4.420 nan 0.000 0.272 13 P C -1.133 176.161 177.300 -0.010 0.000 1.223 13 P CA -0.475 62.620 63.100 -0.008 0.000 0.784 13 P CB 0.456 32.153 31.700 -0.006 0.000 0.923 14 E N 0.679 120.874 120.200 -0.008 0.000 2.409 14 E HA 0.333 4.683 4.350 0.000 0.000 0.257 14 E C 0.865 177.460 176.600 -0.007 0.000 1.150 14 E CA -0.123 56.272 56.400 -0.009 0.000 0.942 14 E CB -0.679 29.016 29.700 -0.007 0.000 0.979 14 E HN 0.693 nan 8.360 nan 0.000 0.447 15 G N 1.077 109.873 108.800 -0.007 0.000 2.283 15 G HA2 -0.259 3.701 3.960 0.000 0.000 0.280 15 G HA3 -0.259 3.701 3.960 0.000 0.000 0.280 15 G C -0.201 174.698 174.900 -0.001 0.000 1.029 15 G CA 0.656 45.754 45.100 -0.002 0.000 0.840 15 G HN 0.649 nan 8.290 nan 0.000 0.505 16 T N 0.411 114.960 114.554 -0.009 0.000 2.833 16 T HA 0.539 4.889 4.350 0.000 0.000 0.297 16 T C 0.116 174.800 174.700 -0.027 0.000 1.015 16 T CA -0.464 61.630 62.100 -0.009 0.000 0.963 16 T CB 1.472 70.333 68.868 -0.012 0.000 0.955 16 T HN 0.355 nan 8.240 nan 0.000 0.449 17 Q N 2.022 121.813 119.800 -0.015 0.000 2.212 17 Q HA 0.728 5.068 4.340 0.000 0.000 0.238 17 Q C -0.005 175.928 176.000 -0.112 0.000 0.955 17 Q CA -0.644 55.115 55.803 -0.074 0.000 0.906 17 Q CB 1.257 30.006 28.738 0.019 0.000 1.215 17 Q HN 0.485 nan 8.270 nan 0.000 0.478 18 R N 0.469 120.755 120.500 -0.357 0.000 2.594 18 R HA 0.503 4.843 4.340 0.000 0.000 0.265 18 R C -1.709 174.205 176.300 -0.644 0.000 1.070 18 R CA -0.448 55.482 56.100 -0.283 0.000 0.909 18 R CB 1.086 31.300 30.300 -0.143 0.000 1.243 18 R HN 0.666 nan 8.270 nan 0.000 0.455 19 Y N 1.109 121.414 120.300 0.008 0.000 2.576 19 Y HA 0.689 5.239 4.550 0.000 0.000 0.346 19 Y C -0.468 175.435 175.900 0.006 0.000 1.018 19 Y CA -0.777 57.329 58.100 0.011 0.000 1.050 19 Y CB 2.483 40.956 38.460 0.022 0.000 1.280 19 Y HN 0.209 nan 8.280 nan 0.000 0.474 20 V N -0.102 119.897 119.914 0.142 0.000 3.114 20 V HA 0.743 4.863 4.120 0.000 0.000 0.308 20 V C 0.580 176.713 176.094 0.064 0.000 1.168 20 V CA -0.620 61.727 62.300 0.078 0.000 1.015 20 V CB 1.207 33.050 31.823 0.034 0.000 1.050 20 V HN 1.078 nan 8.190 nan 0.000 0.433 21 G N 1.940 110.760 108.800 0.035 0.000 2.693 21 G HA2 -0.413 3.547 3.960 0.000 0.000 0.354 21 G HA3 -0.413 3.547 3.960 0.000 0.000 0.354 21 G C 1.243 176.153 174.900 0.016 0.000 1.207 21 G CA 1.758 46.865 45.100 0.012 0.000 0.958 21 G HN 1.007 nan 8.290 nan 0.000 0.560 22 R N 0.579 121.088 120.500 0.014 0.000 2.132 22 R HA -0.170 4.170 4.340 0.000 0.000 0.233 22 R C 2.340 178.659 176.300 0.031 0.000 1.125 22 R CA 2.865 58.973 56.100 0.014 0.000 0.914 22 R CB -0.926 29.383 30.300 0.015 0.000 0.845 22 R HN 0.639 nan 8.270 nan 0.000 0.431 23 D N -0.088 120.353 120.400 0.067 0.000 2.242 23 D HA -0.252 4.388 4.640 0.000 0.000 0.193 23 D C 1.822 178.168 176.300 0.076 0.000 1.005 23 D CA 2.323 56.391 54.000 0.113 0.000 0.856 23 D CB -0.554 40.393 40.800 0.245 0.000 1.001 23 D HN 0.479 nan 8.370 nan 0.000 0.452 24 A N 0.492 123.390 122.820 0.130 0.000 1.882 24 A HA -0.387 3.933 4.320 0.000 0.000 0.220 24 A C 2.105 179.698 177.584 0.015 0.000 1.253 24 A CA 2.708 54.795 52.037 0.083 0.000 0.664 24 A CB -1.109 17.955 19.000 0.106 0.000 0.838 24 A HN 0.363 nan 8.150 nan 0.000 0.460 25 Q N -1.563 118.245 119.800 0.014 0.000 2.061 25 Q HA -0.250 4.090 4.340 0.000 0.000 0.204 25 Q C 2.404 178.395 176.000 -0.017 0.000 0.984 25 Q CA 1.862 57.664 55.803 -0.002 0.000 0.846 25 Q CB -0.229 28.503 28.738 -0.011 0.000 0.902 25 Q HN 0.715 nan 8.270 nan 0.000 0.421 26 R N 0.842 121.330 120.500 -0.020 0.000 2.081 26 R HA -0.132 4.208 4.340 0.000 0.000 0.235 26 R C 2.128 178.389 176.300 -0.066 0.000 1.131 26 R CA 1.126 57.206 56.100 -0.034 0.000 0.960 26 R CB -0.202 30.084 30.300 -0.023 0.000 0.856 26 R HN 0.195 nan 8.270 nan 0.000 0.436 27 L N 0.096 121.263 121.223 -0.093 0.000 2.005 27 L HA -0.117 4.223 4.340 0.000 0.000 0.207 27 L C 2.084 178.855 176.870 -0.165 0.000 1.072 27 L CA 1.946 56.685 54.840 -0.169 0.000 0.744 27 L CB -0.879 41.026 42.059 -0.257 0.000 0.895 27 L HN 0.372 nan 8.230 nan 0.000 0.433 28 N N 0.553 119.227 118.700 -0.043 0.000 2.061 28 N HA -0.206 4.535 4.740 0.000 0.000 0.193 28 N C 1.916 177.412 175.510 -0.023 0.000 1.030 28 N CA 1.266 54.342 53.050 0.042 0.000 0.856 28 N CB -0.152 38.372 38.487 0.061 0.000 1.023 28 N HN 0.297 nan 8.380 nan 0.000 0.424 29 I N 0.482 121.032 120.570 -0.034 0.000 2.394 29 I HA -0.197 3.973 4.170 0.000 0.000 0.251 29 I C 2.217 178.297 176.117 -0.062 0.000 1.136 29 I CA 0.540 61.821 61.300 -0.033 0.000 1.425 29 I CB -0.130 37.857 38.000 -0.022 0.000 1.079 29 I HN 0.176 nan 8.210 nan 0.000 0.425 30 L N 1.365 122.528 121.223 -0.099 0.000 2.005 30 L HA -0.077 4.263 4.340 0.000 0.000 0.207 30 L C 2.670 179.451 176.870 -0.147 0.000 1.072 30 L CA 2.088 56.858 54.840 -0.117 0.000 0.744 30 L CB -0.787 41.190 42.059 -0.137 0.000 0.895 30 L HN 0.160 nan 8.230 nan 0.000 0.433 31 A N -0.247 122.427 122.820 -0.244 0.000 1.892 31 A HA -0.230 4.090 4.320 0.000 0.000 0.218 31 A C 2.460 179.981 177.584 -0.105 0.000 1.188 31 A CA 2.379 54.254 52.037 -0.269 0.000 0.631 31 A CB -1.387 17.288 19.000 -0.542 0.000 0.822 31 A HN 0.610 nan 8.150 nan 0.000 0.447 32 A N -0.370 122.414 122.820 -0.061 0.000 1.883 32 A HA -0.202 4.118 4.320 0.000 0.000 0.217 32 A C 2.252 179.814 177.584 -0.037 0.000 1.186 32 A CA 1.689 53.711 52.037 -0.025 0.000 0.624 32 A CB -0.525 18.469 19.000 -0.010 0.000 0.822 32 A HN 0.573 nan 8.150 nan 0.000 0.444 33 R N -0.576 119.896 120.500 -0.047 0.000 2.096 33 R HA -0.053 4.288 4.340 0.000 0.000 0.235 33 R C 2.022 178.294 176.300 -0.046 0.000 1.127 33 R CA 1.445 57.519 56.100 -0.045 0.000 0.968 33 R CB -0.536 29.737 30.300 -0.045 0.000 0.861 33 R HN 0.594 nan 8.270 nan 0.000 0.440 34 I N 0.746 121.282 120.570 -0.057 0.000 2.099 34 I HA -0.317 3.853 4.170 0.000 0.000 0.239 34 I C 2.286 178.379 176.117 -0.040 0.000 1.066 34 I CA 1.211 62.479 61.300 -0.052 0.000 1.324 34 I CB -0.357 37.603 38.000 -0.067 0.000 1.037 34 I HN 0.109 nan 8.210 nan 0.000 0.401 35 I N 1.157 121.705 120.570 -0.035 0.000 2.194 35 I HA -0.319 3.851 4.170 0.000 0.000 0.246 35 I C 2.852 178.953 176.117 -0.027 0.000 1.093 35 I CA 1.889 63.174 61.300 -0.025 0.000 1.355 35 I CB -1.453 36.537 38.000 -0.016 0.000 1.046 35 I HN 0.241 nan 8.210 nan 0.000 0.413 36 A N 0.403 123.204 122.820 -0.031 0.000 1.877 36 A HA -0.212 4.109 4.320 0.000 0.000 0.216 36 A C 2.202 179.765 177.584 -0.034 0.000 1.186 36 A CA 1.583 53.599 52.037 -0.034 0.000 0.620 36 A CB -0.661 18.316 19.000 -0.039 0.000 0.822 36 A HN 0.489 nan 8.150 nan 0.000 0.443 37 E N -0.828 119.352 120.200 -0.034 0.000 2.338 37 E HA -0.088 4.262 4.350 0.000 0.000 0.197 37 E C 1.867 178.449 176.600 -0.029 0.000 1.007 37 E CA 1.209 57.589 56.400 -0.033 0.000 0.849 37 E CB -0.194 29.486 29.700 -0.033 0.000 0.774 37 E HN 0.633 nan 8.360 nan 0.000 0.506 38 T N 0.586 115.123 114.554 -0.028 0.000 2.701 38 T HA -0.127 4.223 4.350 0.000 0.000 0.263 38 T C 2.203 176.889 174.700 -0.023 0.000 1.040 38 T CA 1.559 63.645 62.100 -0.024 0.000 1.147 38 T CB -0.169 68.686 68.868 -0.021 0.000 0.865 38 T HN 0.202 nan 8.240 nan 0.000 0.426 39 V N 2.095 121.994 119.914 -0.024 0.000 2.719 39 V HA -0.013 4.107 4.120 0.000 0.000 0.252 39 V C 2.345 178.422 176.094 -0.028 0.000 1.065 39 V CA 1.367 63.653 62.300 -0.025 0.000 1.086 39 V CB -1.054 30.754 31.823 -0.025 0.000 0.700 39 V HN 0.480 nan 8.190 nan 0.000 0.467 40 R N 2.605 123.086 120.500 -0.031 0.000 2.249 40 R HA -0.137 4.203 4.340 0.000 0.000 0.230 40 R C 1.972 178.251 176.300 -0.034 0.000 1.121 40 R CA 1.832 57.911 56.100 -0.035 0.000 0.997 40 R CB -1.568 28.710 30.300 -0.037 0.000 0.867 40 R HN 0.656 nan 8.270 nan 0.000 0.465 41 T N -2.246 112.289 114.554 -0.030 0.000 3.118 41 T HA -0.041 4.309 4.350 0.000 0.000 0.260 41 T C 1.615 176.297 174.700 -0.030 0.000 1.139 41 T CA 0.934 63.016 62.100 -0.030 0.000 1.085 41 T CB -0.031 68.822 68.868 -0.025 0.000 0.934 41 T HN 0.480 nan 8.240 nan 0.000 0.518 42 T N -0.986 113.550 114.554 -0.029 0.000 3.054 42 T HA 0.378 4.728 4.350 0.000 0.000 0.255 42 T C 0.382 175.063 174.700 -0.031 0.000 1.035 42 T CA -0.624 61.460 62.100 -0.027 0.000 0.941 42 T CB -0.368 68.487 68.868 -0.022 0.000 1.026 42 T HN 0.320 nan 8.240 nan 0.000 0.533 43 L N 2.758 123.959 121.223 -0.036 0.000 2.410 43 L HA 0.537 4.877 4.340 0.000 0.000 0.273 43 L C 0.813 177.654 176.870 -0.049 0.000 1.144 43 L CA 1.663 56.479 54.840 -0.039 0.000 0.863 43 L CB -0.462 41.572 42.059 -0.042 0.000 1.140 43 L HN 0.681 nan 8.230 nan 0.000 0.463 44 G N 4.056 112.830 108.800 -0.043 0.000 2.728 44 G HA2 -0.203 3.757 3.960 0.000 0.000 0.294 44 G HA3 -0.203 3.757 3.960 0.000 0.000 0.294 44 G C -2.145 172.721 174.900 -0.057 0.000 1.342 44 G CA -0.424 44.644 45.100 -0.054 0.000 0.866 44 G HN 0.493 nan 8.290 nan 0.000 0.534 45 P HA -0.031 nan 4.420 nan 0.000 0.216 45 P C 1.661 178.901 177.300 -0.099 0.000 1.150 45 P CA 1.733 64.795 63.100 -0.063 0.000 0.837 45 P CB 0.092 31.677 31.700 -0.191 0.000 0.786 46 K N -0.865 119.432 120.400 -0.171 0.000 2.404 46 K HA 0.176 4.496 4.320 0.000 0.000 0.194 46 K C 1.223 177.779 176.600 -0.073 0.000 1.023 46 K CA 0.106 56.316 56.287 -0.127 0.000 1.094 46 K CB -0.483 31.916 32.500 -0.168 0.000 0.841 46 K HN 0.106 nan 8.250 nan 0.000 0.523 47 G N 1.706 110.469 108.800 -0.062 0.000 2.562 47 G HA2 0.048 4.009 3.960 0.000 0.000 0.233 47 G HA3 0.048 4.009 3.960 0.000 0.000 0.233 47 G C 0.296 175.179 174.900 -0.029 0.000 1.266 47 G CA -0.216 44.858 45.100 -0.043 0.000 0.852 47 G HN -0.052 nan 8.290 nan 0.000 0.581 48 M N 0.618 120.203 119.600 -0.025 0.000 2.369 48 M HA 0.337 4.817 4.480 0.000 0.000 0.291 48 M C -0.033 176.260 176.300 -0.012 0.000 1.178 48 M CA -0.482 54.807 55.300 -0.017 0.000 0.996 48 M CB 1.196 33.786 32.600 -0.017 0.000 1.472 48 M HN 0.420 nan 8.290 nan 0.000 0.496 49 D N 0.678 121.074 120.400 -0.006 0.000 2.385 49 D HA 0.513 5.153 4.640 0.000 0.000 0.254 49 D C -0.507 175.793 176.300 -0.000 0.000 1.053 49 D CA -0.383 53.617 54.000 -0.001 0.000 0.992 49 D CB 1.463 42.267 40.800 0.007 0.000 1.145 49 D HN 0.270 nan 8.370 nan 0.000 0.523 50 K N 0.270 120.672 120.400 0.003 0.000 2.385 50 K HA 0.511 4.832 4.320 0.000 0.000 0.248 50 K C -0.692 175.915 176.600 0.012 0.000 0.955 50 K CA -0.804 55.484 56.287 0.003 0.000 0.816 50 K CB 2.785 35.283 32.500 -0.003 0.000 1.250 50 K HN 0.288 nan 8.250 nan 0.000 0.434 51 M N 3.924 123.532 119.600 0.013 0.000 2.114 51 M HA 0.342 4.823 4.480 0.000 0.000 0.332 51 M C -1.702 174.608 176.300 0.017 0.000 1.014 51 M CA -0.615 54.699 55.300 0.023 0.000 0.956 51 M CB 0.519 33.133 32.600 0.023 0.000 1.551 51 M HN 0.463 nan 8.290 nan 0.000 0.427 52 L N 6.291 127.525 121.223 0.018 0.000 2.294 52 L HA 0.529 4.869 4.340 0.000 0.000 0.283 52 L C -0.970 175.909 176.870 0.014 0.000 1.015 52 L CA -0.957 53.889 54.840 0.010 0.000 0.831 52 L CB 1.429 43.489 42.059 0.001 0.000 1.217 52 L HN 0.419 nan 8.230 nan 0.000 0.420 53 V N 3.170 123.091 119.914 0.012 0.000 2.311 53 V HA 0.134 4.254 4.120 0.000 0.000 0.275 53 V C 0.112 176.211 176.094 0.008 0.000 1.022 53 V CA -0.750 61.558 62.300 0.014 0.000 0.830 53 V CB 1.213 33.044 31.823 0.014 0.000 1.012 53 V HN 0.747 nan 8.190 nan 0.000 0.452 54 D N 3.771 124.175 120.400 0.006 0.000 2.358 54 D HA 0.026 4.666 4.640 0.000 0.000 0.244 54 D C 1.479 177.781 176.300 0.004 0.000 1.163 54 D CA 0.294 54.295 54.000 0.003 0.000 0.945 54 D CB 1.484 42.284 40.800 -0.001 0.000 1.152 54 D HN 0.461 nan 8.370 nan 0.000 0.451 55 S N 1.039 116.741 115.700 0.003 0.000 2.428 55 S HA -0.235 4.235 4.470 0.000 0.000 0.240 55 S C 1.681 176.283 174.600 0.004 0.000 1.036 55 S CA 0.944 59.147 58.200 0.003 0.000 1.009 55 S CB -0.632 62.569 63.200 0.003 0.000 0.803 55 S HN 0.585 nan 8.310 nan 0.000 0.486 56 L N 1.081 122.306 121.223 0.004 0.000 2.728 56 L HA 0.425 4.765 4.340 0.000 0.000 0.235 56 L C 1.849 178.723 176.870 0.007 0.000 1.197 56 L CA 0.141 54.984 54.840 0.005 0.000 0.992 56 L CB -0.500 41.561 42.059 0.004 0.000 1.263 56 L HN 0.533 nan 8.230 nan 0.000 0.484 57 G N -0.382 108.424 108.800 0.009 0.000 2.353 57 G HA2 -0.350 3.610 3.960 0.000 0.000 0.258 57 G HA3 -0.350 3.610 3.960 0.000 0.000 0.258 57 G C 0.407 175.318 174.900 0.018 0.000 1.013 57 G CA 0.387 45.495 45.100 0.013 0.000 0.622 57 G HN 0.501 nan 8.290 nan 0.000 0.535 58 D N 0.927 121.336 120.400 0.015 0.000 2.583 58 D HA 0.195 4.835 4.640 0.000 0.000 0.232 58 D C 0.128 176.442 176.300 0.023 0.000 1.128 58 D CA 0.413 54.423 54.000 0.017 0.000 0.859 58 D CB 0.145 40.947 40.800 0.003 0.000 1.169 58 D HN 0.233 nan 8.370 nan 0.000 0.481 59 I N 3.798 124.396 120.570 0.047 0.000 2.354 59 I HA 0.163 4.333 4.170 0.000 0.000 0.292 59 I C -0.052 176.094 176.117 0.048 0.000 0.989 59 I CA -0.762 60.583 61.300 0.076 0.000 1.188 59 I CB 1.938 40.025 38.000 0.145 0.000 1.342 59 I HN 0.042 nan 8.210 nan 0.000 0.457 60 V N 7.027 126.951 119.914 0.017 0.000 2.376 60 V HA 0.391 4.511 4.120 0.000 0.000 0.287 60 V C -0.249 175.855 176.094 0.016 0.000 1.015 60 V CA -0.711 61.564 62.300 -0.042 0.000 0.834 60 V CB 1.683 33.477 31.823 -0.049 0.000 1.001 60 V HN 0.418 nan 8.190 nan 0.000 0.428 61 V N 4.654 124.606 119.914 0.063 0.000 2.333 61 V HA 0.660 4.781 4.120 0.000 0.000 0.274 61 V C 0.248 176.369 176.094 0.045 0.000 1.028 61 V CA 0.163 62.521 62.300 0.096 0.000 0.851 61 V CB 1.425 33.365 31.823 0.195 0.000 1.000 61 V HN 0.957 nan 8.190 nan 0.000 0.456 62 T N 2.984 117.548 114.554 0.017 0.000 2.816 62 T HA 0.368 4.718 4.350 0.000 0.000 0.299 62 T C 0.354 175.053 174.700 -0.003 0.000 1.230 62 T CA -0.353 61.747 62.100 -0.000 0.000 1.007 62 T CB 2.109 70.965 68.868 -0.020 0.000 1.289 62 T HN 0.572 nan 8.240 nan 0.000 0.508 63 N N 0.299 118.994 118.700 -0.008 0.000 2.332 63 N HA 0.173 4.913 4.740 0.000 0.000 0.190 63 N C -0.291 175.209 175.510 -0.016 0.000 1.117 63 N CA -0.065 52.979 53.050 -0.010 0.000 0.883 63 N CB 0.368 38.850 38.487 -0.007 0.000 1.089 63 N HN 0.618 nan 8.380 nan 0.000 0.480 64 D N -0.283 120.105 120.400 -0.021 0.000 2.450 64 D HA -0.050 4.590 4.640 0.000 0.000 0.247 64 D C 1.297 177.583 176.300 -0.023 0.000 1.162 64 D CA 0.032 54.017 54.000 -0.025 0.000 0.879 64 D CB 0.865 41.645 40.800 -0.033 0.000 1.163 64 D HN 0.268 nan 8.370 nan 0.000 0.472 65 C N 4.100 123.387 119.300 -0.022 0.000 2.453 65 C HA -0.003 4.457 4.460 0.000 0.000 0.277 65 C C 2.598 177.575 174.990 -0.020 0.000 1.262 65 C CA 1.205 60.210 59.018 -0.021 0.000 1.718 65 C CB -1.395 26.332 27.740 -0.021 0.000 2.031 65 C HN 0.785 nan 8.230 nan 0.000 0.480 66 A N 0.191 122.998 122.820 -0.021 0.000 1.892 66 A HA -0.192 4.128 4.320 0.000 0.000 0.218 66 A C 2.309 179.880 177.584 -0.021 0.000 1.188 66 A CA 2.900 54.925 52.037 -0.020 0.000 0.631 66 A CB -1.450 17.537 19.000 -0.022 0.000 0.822 66 A HN 0.663 nan 8.150 nan 0.000 0.447 67 T N 0.281 114.819 114.554 -0.026 0.000 2.737 67 T HA -0.080 4.270 4.350 0.000 0.000 0.265 67 T C 1.821 176.508 174.700 -0.022 0.000 1.038 67 T CA 1.511 63.594 62.100 -0.027 0.000 1.144 67 T CB -0.430 68.418 68.868 -0.034 0.000 0.866 67 T HN 0.446 nan 8.240 nan 0.000 0.434 68 I N 0.877 121.435 120.570 -0.020 0.000 2.179 68 I HA -0.130 4.040 4.170 0.000 0.000 0.242 68 I C 2.288 178.397 176.117 -0.013 0.000 1.088 68 I CA 1.280 62.571 61.300 -0.016 0.000 1.357 68 I CB -0.474 37.517 38.000 -0.015 0.000 1.051 68 I HN 0.186 nan 8.210 nan 0.000 0.409 69 L N 0.296 121.511 121.223 -0.013 0.000 2.141 69 L HA -0.215 4.125 4.340 0.000 0.000 0.209 69 L C 2.139 179.004 176.870 -0.009 0.000 1.094 69 L CA 1.566 56.400 54.840 -0.010 0.000 0.763 69 L CB -0.642 41.411 42.059 -0.011 0.000 0.908 69 L HN 0.336 nan 8.230 nan 0.000 0.437 70 D N -0.263 120.130 120.400 -0.012 0.000 2.162 70 D HA -0.151 4.489 4.640 0.000 0.000 0.203 70 D C 2.235 178.528 176.300 -0.011 0.000 0.967 70 D CA 0.863 54.856 54.000 -0.011 0.000 0.840 70 D CB 0.314 41.106 40.800 -0.014 0.000 0.972 70 D HN -0.089 nan 8.370 nan 0.000 0.482 71 K N 0.159 120.552 120.400 -0.013 0.000 2.076 71 K HA 0.074 4.394 4.320 0.000 0.000 0.204 71 K C 0.687 177.283 176.600 -0.008 0.000 1.051 71 K CA 0.199 56.478 56.287 -0.012 0.000 0.949 71 K CB -0.194 32.297 32.500 -0.015 0.000 0.726 71 K HN 0.317 nan 8.250 nan 0.000 0.443 72 I N 2.592 123.158 120.570 -0.007 0.000 2.648 72 I HA -0.110 4.060 4.170 0.000 0.000 0.284 72 I C 0.431 176.547 176.117 -0.001 0.000 1.153 72 I CA -0.091 61.207 61.300 -0.004 0.000 1.426 72 I CB 0.275 38.272 38.000 -0.004 0.000 1.381 72 I HN -0.006 nan 8.210 nan 0.000 0.571 73 D N 7.933 128.333 120.400 0.001 0.000 2.453 73 D HA 0.254 4.894 4.640 0.000 0.000 0.223 73 D C -0.381 175.923 176.300 0.007 0.000 1.183 73 D CA -0.197 53.805 54.000 0.003 0.000 0.933 73 D CB 0.172 40.974 40.800 0.003 0.000 1.038 73 D HN 0.256 nan 8.370 nan 0.000 0.513 74 L N 3.134 124.362 121.223 0.009 0.000 2.349 74 L HA 0.183 4.523 4.340 0.000 0.000 0.275 74 L C 1.570 178.454 176.870 0.022 0.000 1.115 74 L CA -0.493 54.358 54.840 0.019 0.000 0.820 74 L CB 1.314 43.386 42.059 0.021 0.000 1.135 74 L HN 0.314 nan 8.230 nan 0.000 0.445 75 Q N 0.434 120.256 119.800 0.037 0.000 2.462 75 Q HA 0.029 4.369 4.340 0.000 0.000 0.224 75 Q C 0.327 176.349 176.000 0.036 0.000 0.911 75 Q CA 0.385 56.207 55.803 0.033 0.000 0.925 75 Q CB 0.152 28.912 28.738 0.037 0.000 1.063 75 Q HN 0.585 nan 8.270 nan 0.000 0.572 76 H N 3.269 122.327 119.070 -0.019 0.000 2.929 76 H HA 0.024 4.580 4.556 0.000 0.000 0.317 76 H C -1.654 173.659 175.328 -0.025 0.000 1.031 76 H CA -1.080 54.950 56.048 -0.029 0.000 1.466 76 H CB 1.214 30.949 29.762 -0.044 0.000 1.482 76 H HN -0.124 nan 8.280 nan 0.000 0.561 77 P HA -0.278 nan 4.420 nan 0.000 0.215 77 P C 1.036 178.284 177.300 -0.086 0.000 1.163 77 P CA 2.480 65.433 63.100 -0.244 0.000 0.894 77 P CB 0.011 31.527 31.700 -0.308 0.000 0.791 78 A N -0.606 122.210 122.820 -0.006 0.000 2.024 78 A HA -0.119 4.201 4.320 0.000 0.000 0.220 78 A C 2.256 179.921 177.584 0.134 0.000 1.164 78 A CA 2.051 54.174 52.037 0.144 0.000 0.643 78 A CB -1.501 17.647 19.000 0.247 0.000 0.806 78 A HN 0.231 nan 8.150 nan 0.000 0.451 79 A N -0.422 122.507 122.820 0.182 0.000 1.970 79 A HA -0.001 4.319 4.320 0.000 0.000 0.216 79 A C 2.017 179.627 177.584 0.044 0.000 1.170 79 A CA 1.378 53.465 52.037 0.085 0.000 0.645 79 A CB -0.267 18.782 19.000 0.082 0.000 0.816 79 A HN 0.509 nan 8.150 nan 0.000 0.447 80 K N -0.756 119.665 120.400 0.036 0.000 2.148 80 K HA -0.003 4.317 4.320 0.000 0.000 0.204 80 K C 1.763 178.368 176.600 0.008 0.000 1.050 80 K CA 1.476 57.771 56.287 0.012 0.000 0.942 80 K CB -0.232 32.267 32.500 -0.003 0.000 0.724 80 K HN 0.470 nan 8.250 nan 0.000 0.446 81 M N -0.079 119.529 119.600 0.012 0.000 2.394 81 M HA -0.036 4.444 4.480 0.000 0.000 0.264 81 M C 1.577 177.881 176.300 0.007 0.000 1.073 81 M CA 0.896 56.201 55.300 0.009 0.000 1.111 81 M CB 0.135 32.742 32.600 0.012 0.000 1.401 81 M HN 0.076 nan 8.290 nan 0.000 0.448 82 M N -0.826 118.779 119.600 0.009 0.000 2.562 82 M HA -0.038 4.442 4.480 0.000 0.000 0.257 82 M C 1.922 178.219 176.300 -0.004 0.000 1.099 82 M CA 0.948 56.249 55.300 0.000 0.000 1.099 82 M CB -0.814 31.785 32.600 -0.001 0.000 1.427 82 M HN 0.118 nan 8.290 nan 0.000 0.489 83 V N 0.264 120.177 119.914 -0.001 0.000 2.346 83 V HA -0.193 3.927 4.120 0.000 0.000 0.244 83 V C 2.096 178.187 176.094 -0.004 0.000 1.037 83 V CA 1.407 63.705 62.300 -0.004 0.000 1.029 83 V CB -0.560 31.261 31.823 -0.002 0.000 0.663 83 V HN 0.446 nan 8.190 nan 0.000 0.454 84 E N 0.087 120.286 120.200 -0.002 0.000 2.171 84 E HA -0.202 4.148 4.350 0.000 0.000 0.197 84 E C 2.205 178.803 176.600 -0.002 0.000 0.997 84 E CA 1.513 57.913 56.400 -0.001 0.000 0.810 84 E CB -0.256 29.445 29.700 0.001 0.000 0.738 84 E HN 0.474 nan 8.360 nan 0.000 0.467 85 V N 1.463 121.374 119.914 -0.004 0.000 2.261 85 V HA -0.285 3.835 4.120 0.000 0.000 0.246 85 V C 2.379 178.467 176.094 -0.010 0.000 1.047 85 V CA 2.006 64.302 62.300 -0.007 0.000 1.015 85 V CB -0.753 31.062 31.823 -0.012 0.000 0.642 85 V HN 0.337 nan 8.190 nan 0.000 0.446 86 A N -0.455 122.358 122.820 -0.011 0.000 1.969 86 A HA -0.220 4.100 4.320 0.000 0.000 0.218 86 A C 2.195 179.773 177.584 -0.010 0.000 1.169 86 A CA 2.056 54.086 52.037 -0.013 0.000 0.635 86 A CB -0.443 18.549 19.000 -0.015 0.000 0.810 86 A HN 0.476 nan 8.150 nan 0.000 0.445 87 K N -0.429 119.967 120.400 -0.007 0.000 2.002 87 K HA -0.087 4.233 4.320 0.000 0.000 0.209 87 K C 2.038 178.636 176.600 -0.003 0.000 1.048 87 K CA 2.296 58.580 56.287 -0.005 0.000 0.930 87 K CB -0.722 31.776 32.500 -0.004 0.000 0.714 87 K HN 0.386 nan 8.250 nan 0.000 0.438 88 T N 0.320 114.873 114.554 -0.002 0.000 2.777 88 T HA -0.153 4.197 4.350 0.000 0.000 0.266 88 T C 1.715 176.414 174.700 -0.001 0.000 1.040 88 T CA 1.537 63.637 62.100 0.000 0.000 1.141 88 T CB -0.305 68.564 68.868 0.002 0.000 0.868 88 T HN 0.296 nan 8.240 nan 0.000 0.444 89 Q N 1.456 121.254 119.800 -0.004 0.000 2.084 89 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 89 Q C 1.827 177.825 176.000 -0.003 0.000 0.978 89 Q CA 2.044 57.844 55.803 -0.005 0.000 0.844 89 Q CB -0.589 28.143 28.738 -0.009 0.000 0.898 89 Q HN 0.540 nan 8.270 nan 0.000 0.426 90 D N -0.708 119.689 120.400 -0.005 0.000 2.178 90 D HA -0.146 4.494 4.640 0.000 0.000 0.202 90 D C 1.600 177.900 176.300 0.001 0.000 0.974 90 D CA 1.200 55.198 54.000 -0.004 0.000 0.841 90 D CB -0.032 40.763 40.800 -0.008 0.000 0.953 90 D HN 0.300 nan 8.370 nan 0.000 0.478 91 K N -0.338 120.063 120.400 0.002 0.000 2.305 91 K HA -0.045 4.275 4.320 0.000 0.000 0.199 91 K C 1.222 177.826 176.600 0.008 0.000 1.047 91 K CA 0.793 57.083 56.287 0.006 0.000 0.976 91 K CB 0.315 32.818 32.500 0.005 0.000 0.765 91 K HN 0.047 nan 8.250 nan 0.000 0.474 92 E N -0.813 119.390 120.200 0.006 0.000 2.330 92 E HA 0.078 4.428 4.350 0.000 0.000 0.200 92 E C 1.128 177.732 176.600 0.007 0.000 0.922 92 E CA 0.768 57.172 56.400 0.007 0.000 0.935 92 E CB 0.932 30.635 29.700 0.006 0.000 0.917 92 E HN 0.327 nan 8.360 nan 0.000 0.491 93 A N -0.220 122.603 122.820 0.005 0.000 2.390 93 A HA 0.488 4.808 4.320 0.000 0.000 0.225 93 A C 1.683 179.270 177.584 0.005 0.000 1.232 93 A CA 0.871 52.910 52.037 0.005 0.000 0.964 93 A CB 0.391 19.393 19.000 0.002 0.000 1.064 93 A HN 0.206 nan 8.150 nan 0.000 0.525 94 G N -0.387 108.416 108.800 0.004 0.000 2.322 94 G HA2 -0.316 3.645 3.960 0.000 0.000 0.264 94 G HA3 -0.316 3.645 3.960 0.000 0.000 0.264 94 G C 0.153 175.052 174.900 -0.001 0.000 0.992 94 G CA 0.991 46.093 45.100 0.004 0.000 0.624 94 G HN 0.710 nan 8.290 nan 0.000 0.543 95 D N -1.690 118.709 120.400 -0.002 0.000 2.566 95 D HA 0.567 5.207 4.640 0.000 0.000 0.254 95 D C 0.953 177.249 176.300 -0.007 0.000 1.090 95 D CA 0.790 54.787 54.000 -0.005 0.000 1.034 95 D CB 0.833 41.632 40.800 -0.001 0.000 1.434 95 D HN 1.285 nan 8.370 nan 0.000 0.509 96 G N 0.303 109.097 108.800 -0.010 0.000 2.221 96 G HA2 -0.289 3.671 3.960 0.000 0.000 0.265 96 G HA3 -0.289 3.671 3.960 0.000 0.000 0.265 96 G C 0.900 175.790 174.900 -0.018 0.000 1.041 96 G CA 1.298 46.390 45.100 -0.014 0.000 0.807 96 G HN 0.643 nan 8.290 nan 0.000 0.502 97 T N -3.361 111.183 114.554 -0.017 0.000 2.821 97 T HA -0.090 4.260 4.350 0.000 0.000 0.267 97 T C 2.251 176.937 174.700 -0.023 0.000 1.046 97 T CA 2.305 64.394 62.100 -0.019 0.000 1.139 97 T CB -0.365 68.493 68.868 -0.018 0.000 0.871 97 T HN 0.324 nan 8.240 nan 0.000 0.454 98 T N 2.128 116.668 114.554 -0.024 0.000 2.701 98 T HA -0.087 4.263 4.350 0.000 0.000 0.263 98 T C 2.288 176.968 174.700 -0.034 0.000 1.040 98 T CA 1.796 63.879 62.100 -0.028 0.000 1.147 98 T CB -1.067 67.784 68.868 -0.028 0.000 0.865 98 T HN 0.460 nan 8.240 nan 0.000 0.426 99 T N 2.159 116.693 114.554 -0.033 0.000 2.680 99 T HA -0.189 4.161 4.350 0.000 0.000 0.268 99 T C 2.291 176.963 174.700 -0.047 0.000 1.033 99 T CA 1.466 63.542 62.100 -0.039 0.000 1.152 99 T CB -0.584 68.264 68.868 -0.033 0.000 0.859 99 T HN 0.460 nan 8.240 nan 0.000 0.452 100 A N 0.481 123.277 122.820 -0.040 0.000 1.897 100 A HA 0.021 4.341 4.320 0.000 0.000 0.215 100 A C 2.589 180.143 177.584 -0.050 0.000 1.181 100 A CA 1.211 53.222 52.037 -0.044 0.000 0.620 100 A CB -0.720 18.262 19.000 -0.031 0.000 0.821 100 A HN 0.379 nan 8.150 nan 0.000 0.443 101 V N -0.401 119.488 119.914 -0.042 0.000 2.323 101 V HA -0.187 3.933 4.120 0.000 0.000 0.244 101 V C 2.567 178.630 176.094 -0.051 0.000 1.041 101 V CA 1.764 64.039 62.300 -0.041 0.000 1.025 101 V CB -0.792 31.013 31.823 -0.031 0.000 0.656 101 V HN 0.347 nan 8.190 nan 0.000 0.451 102 V N 0.254 120.136 119.914 -0.052 0.000 2.252 102 V HA -0.303 3.817 4.120 0.000 0.000 0.249 102 V C 2.220 178.267 176.094 -0.079 0.000 1.056 102 V CA 2.461 64.725 62.300 -0.059 0.000 1.022 102 V CB -0.578 31.212 31.823 -0.055 0.000 0.641 102 V HN 0.447 nan 8.190 nan 0.000 0.445 103 I N 0.321 120.833 120.570 -0.096 0.000 2.454 103 I HA -0.220 3.950 4.170 0.000 0.000 0.254 103 I C 2.483 178.497 176.117 -0.171 0.000 1.156 103 I CA 1.279 62.494 61.300 -0.143 0.000 1.433 103 I CB -0.467 37.439 38.000 -0.155 0.000 1.082 103 I HN 0.309 nan 8.210 nan 0.000 0.432 104 A N 0.518 123.264 122.820 -0.123 0.000 2.016 104 A HA 0.040 4.360 4.320 0.000 0.000 0.217 104 A C 2.379 179.914 177.584 -0.081 0.000 1.162 104 A CA 1.395 53.366 52.037 -0.110 0.000 0.662 104 A CB -0.884 18.076 19.000 -0.068 0.000 0.812 104 A HN 0.429 nan 8.150 nan 0.000 0.450 105 G N -0.480 108.278 108.800 -0.069 0.000 2.411 105 G HA2 -0.085 3.875 3.960 0.000 0.000 0.213 105 G HA3 -0.085 3.875 3.960 0.000 0.000 0.213 105 G C 1.402 176.270 174.900 -0.053 0.000 1.166 105 G CA 1.026 46.096 45.100 -0.050 0.000 0.802 105 G HN 0.513 nan 8.290 nan 0.000 0.533 106 E N 0.062 120.217 120.200 -0.075 0.000 2.110 106 E HA -0.078 4.272 4.350 0.000 0.000 0.193 106 E C 2.277 178.829 176.600 -0.080 0.000 0.988 106 E CA 0.533 56.888 56.400 -0.075 0.000 0.804 106 E CB -0.337 29.305 29.700 -0.096 0.000 0.745 106 E HN 0.244 nan 8.360 nan 0.000 0.458 107 L N 0.087 121.228 121.223 -0.136 0.000 2.056 107 L HA -0.053 4.288 4.340 0.000 0.000 0.207 107 L C 2.190 179.093 176.870 0.054 0.000 1.078 107 L CA 1.495 56.237 54.840 -0.164 0.000 0.749 107 L CB -0.538 41.316 42.059 -0.341 0.000 0.901 107 L HN 0.281 nan 8.230 nan 0.000 0.433 108 L N -1.351 119.890 121.223 0.031 0.000 2.291 108 L HA -0.167 4.173 4.340 0.000 0.000 0.214 108 L C 2.637 179.532 176.870 0.042 0.000 1.120 108 L CA 0.680 55.558 54.840 0.064 0.000 0.799 108 L CB -0.283 41.791 42.059 0.026 0.000 0.925 108 L HN 0.286 nan 8.230 nan 0.000 0.446 109 R N 0.242 120.754 120.500 0.021 0.000 2.051 109 R HA -0.102 4.238 4.340 0.000 0.000 0.225 109 R C 2.203 178.521 176.300 0.029 0.000 1.155 109 R CA 0.867 56.973 56.100 0.010 0.000 0.945 109 R CB 0.082 30.378 30.300 -0.007 0.000 0.840 109 R HN 0.022 nan 8.270 nan 0.000 0.432 110 K N 0.556 120.984 120.400 0.047 0.000 2.286 110 K HA -0.128 4.192 4.320 0.000 0.000 0.203 110 K C 1.758 178.410 176.600 0.087 0.000 1.045 110 K CA 1.314 57.643 56.287 0.071 0.000 0.935 110 K CB -0.283 32.275 32.500 0.095 0.000 0.737 110 K HN 0.328 nan 8.250 nan 0.000 0.460 111 A N 0.972 123.857 122.820 0.107 0.000 2.016 111 A HA -0.117 4.203 4.320 0.000 0.000 0.217 111 A C 2.127 179.699 177.584 -0.019 0.000 1.162 111 A CA 1.117 53.170 52.037 0.026 0.000 0.662 111 A CB -0.187 18.862 19.000 0.083 0.000 0.812 111 A HN 0.394 nan 8.150 nan 0.000 0.450 112 E N 0.045 120.246 120.200 0.002 0.000 2.158 112 E HA -0.155 4.195 4.350 0.000 0.000 0.191 112 E C 1.744 178.336 176.600 -0.013 0.000 0.982 112 E CA 0.840 57.232 56.400 -0.013 0.000 0.823 112 E CB -0.065 29.629 29.700 -0.010 0.000 0.766 112 E HN 0.725 nan 8.360 nan 0.000 0.468 113 E N 0.526 120.724 120.200 -0.003 0.000 2.070 113 E HA -0.225 4.125 4.350 0.000 0.000 0.197 113 E C 2.211 178.806 176.600 -0.009 0.000 1.004 113 E CA 1.216 57.615 56.400 -0.002 0.000 0.805 113 E CB -0.133 29.573 29.700 0.009 0.000 0.744 113 E HN 0.335 nan 8.360 nan 0.000 0.451 114 L N 0.638 121.851 121.223 -0.017 0.000 2.201 114 L HA -0.166 4.174 4.340 0.000 0.000 0.212 114 L C 2.422 179.271 176.870 -0.034 0.000 1.105 114 L CA 0.609 55.432 54.840 -0.029 0.000 0.775 114 L CB -0.247 41.778 42.059 -0.056 0.000 0.913 114 L HN 0.161 nan 8.230 nan 0.000 0.440 115 L N -0.693 120.507 121.223 -0.040 0.000 2.072 115 L HA -0.178 4.163 4.340 0.000 0.000 0.205 115 L C 2.171 179.025 176.870 -0.027 0.000 1.079 115 L CA 0.928 55.742 54.840 -0.042 0.000 0.752 115 L CB -0.480 41.551 42.059 -0.046 0.000 0.906 115 L HN 0.251 nan 8.230 nan 0.000 0.436 116 D N -0.230 120.158 120.400 -0.020 0.000 2.144 116 D HA -0.237 4.403 4.640 0.000 0.000 0.199 116 D C 2.022 178.316 176.300 -0.009 0.000 0.984 116 D CA 1.041 55.033 54.000 -0.013 0.000 0.834 116 D CB -0.063 40.731 40.800 -0.010 0.000 0.955 116 D HN 0.302 nan 8.370 nan 0.000 0.465 117 Q N 0.101 119.895 119.800 -0.009 0.000 2.541 117 Q HA -0.041 4.299 4.340 0.000 0.000 0.215 117 Q C -0.160 175.839 176.000 -0.003 0.000 0.977 117 Q CA 0.262 56.062 55.803 -0.005 0.000 0.934 117 Q CB -0.192 28.543 28.738 -0.005 0.000 0.988 117 Q HN 0.298 nan 8.270 nan 0.000 0.521 118 N N -1.183 117.514 118.700 -0.005 0.000 2.925 118 N HA -0.172 4.569 4.740 0.000 0.000 0.244 118 N C -0.944 174.573 175.510 0.011 0.000 1.000 118 N CA 0.081 53.132 53.050 0.001 0.000 0.895 118 N CB -0.898 37.593 38.487 0.006 0.000 1.119 118 N HN 0.233 nan 8.380 nan 0.000 0.569 119 I N 1.833 122.405 120.570 0.004 0.000 2.533 119 I HA -0.019 4.151 4.170 0.000 0.000 0.284 119 I C 1.292 177.429 176.117 0.032 0.000 1.109 119 I CA -0.118 61.193 61.300 0.018 0.000 1.412 119 I CB 0.273 38.270 38.000 -0.005 0.000 1.396 119 I HN 0.181 nan 8.210 nan 0.000 0.543 120 H N 9.851 128.905 119.070 -0.026 0.000 3.064 120 H HA 0.001 4.557 4.556 0.000 0.000 0.329 120 H C -1.472 173.836 175.328 -0.033 0.000 1.020 120 H CA -0.885 55.150 56.048 -0.023 0.000 1.402 120 H CB 1.298 31.050 29.762 -0.017 0.000 1.379 120 H HN 0.425 nan 8.280 nan 0.000 0.594 121 P HA -0.235 nan 4.420 nan 0.000 0.217 121 P C 1.684 179.004 177.300 0.033 0.000 1.151 121 P CA 1.660 64.683 63.100 -0.128 0.000 0.849 121 P CB 0.151 31.728 31.700 -0.206 0.000 0.787 122 S N -0.423 115.446 115.700 0.281 0.000 2.365 122 S HA -0.163 4.307 4.470 0.000 0.000 0.225 122 S C 2.004 176.669 174.600 0.107 0.000 1.039 122 S CA 1.444 59.789 58.200 0.241 0.000 1.033 122 S CB -0.802 62.573 63.200 0.291 0.000 0.887 122 S HN -0.098 nan 8.310 nan 0.000 0.447 123 I N 1.664 122.294 120.570 0.101 0.000 2.286 123 I HA -0.142 4.028 4.170 0.000 0.000 0.248 123 I C 2.275 178.378 176.117 -0.023 0.000 1.115 123 I CA 1.248 62.564 61.300 0.027 0.000 1.392 123 I CB -1.367 36.647 38.000 0.023 0.000 1.065 123 I HN 0.413 nan 8.210 nan 0.000 0.418 124 I N 0.585 121.113 120.570 -0.071 0.000 2.233 124 I HA -0.243 3.927 4.170 0.000 0.000 0.243 124 I C 2.587 178.582 176.117 -0.203 0.000 1.093 124 I CA 1.219 62.381 61.300 -0.229 0.000 1.380 124 I CB -0.334 37.483 38.000 -0.303 0.000 1.067 124 I HN 0.041 nan 8.210 nan 0.000 0.413 125 I N 0.785 121.319 120.570 -0.060 0.000 2.118 125 I HA -0.310 3.860 4.170 0.000 0.000 0.241 125 I C 2.671 178.847 176.117 0.100 0.000 1.070 125 I CA 1.424 62.756 61.300 0.052 0.000 1.327 125 I CB -0.512 37.526 38.000 0.062 0.000 1.034 125 I HN 0.173 nan 8.210 nan 0.000 0.405 126 K N 0.914 121.351 120.400 0.062 0.000 2.032 126 K HA -0.138 4.182 4.320 0.000 0.000 0.209 126 K C 2.109 178.759 176.600 0.083 0.000 1.048 126 K CA 1.755 58.082 56.287 0.065 0.000 0.927 126 K CB -1.000 31.523 32.500 0.040 0.000 0.712 126 K HN 0.477 nan 8.250 nan 0.000 0.441 127 G N -0.652 108.190 108.800 0.070 0.000 2.443 127 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 127 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 127 G C 1.544 176.570 174.900 0.209 0.000 1.131 127 G CA 0.355 45.513 45.100 0.097 0.000 0.775 127 G HN 0.336 nan 8.290 nan 0.000 0.547 128 Y N 0.545 120.880 120.300 0.059 0.000 2.243 128 Y HA 0.021 4.571 4.550 0.000 0.000 0.293 128 Y C 3.183 179.078 175.900 -0.009 0.000 1.124 128 Y CA 0.290 58.452 58.100 0.103 0.000 1.159 128 Y CB 0.167 38.772 38.460 0.242 0.000 1.008 128 Y HN 0.295 nan 8.280 nan 0.000 0.527 129 A N 0.319 123.253 122.820 0.191 0.000 1.933 129 A HA -0.168 4.152 4.320 0.000 0.000 0.218 129 A C 2.095 179.685 177.584 0.009 0.000 1.175 129 A CA 1.306 53.397 52.037 0.090 0.000 0.628 129 A CB -0.921 18.132 19.000 0.089 0.000 0.814 129 A HN 0.457 nan 8.150 nan 0.000 0.444 130 L N -1.078 120.166 121.223 0.034 0.000 2.072 130 L HA -0.111 4.229 4.340 0.000 0.000 0.205 130 L C 3.037 179.868 176.870 -0.066 0.000 1.079 130 L CA 1.003 55.879 54.840 0.061 0.000 0.752 130 L CB -0.685 41.501 42.059 0.212 0.000 0.906 130 L HN 0.408 nan 8.230 nan 0.000 0.436 131 A N 0.192 122.891 122.820 -0.202 0.000 1.972 131 A HA -0.078 4.242 4.320 0.000 0.000 0.219 131 A C 2.498 179.597 177.584 -0.807 0.000 1.169 131 A CA 1.635 53.319 52.037 -0.589 0.000 0.635 131 A CB -0.457 17.905 19.000 -1.063 0.000 0.810 131 A HN 0.401 nan 8.150 nan 0.000 0.446 132 A N -0.796 121.670 122.820 -0.589 0.000 1.874 132 A HA -0.037 4.283 4.320 0.000 0.000 0.214 132 A C 2.009 179.503 177.584 -0.150 0.000 1.189 132 A CA 1.423 53.316 52.037 -0.240 0.000 0.615 132 A CB -0.413 18.578 19.000 -0.015 0.000 0.830 132 A HN 0.350 nan 8.150 nan 0.000 0.443 133 E N 0.083 120.200 120.200 -0.138 0.000 2.058 133 E HA -0.213 4.137 4.350 0.000 0.000 0.194 133 E C 1.956 178.448 176.600 -0.179 0.000 0.997 133 E CA 1.598 57.928 56.400 -0.116 0.000 0.801 133 E CB -0.189 29.460 29.700 -0.085 0.000 0.746 133 E HN 0.472 nan 8.360 nan 0.000 0.450 134 K N 0.430 120.647 120.400 -0.305 0.000 2.211 134 K HA 0.014 4.334 4.320 0.000 0.000 0.203 134 K C 1.740 178.176 176.600 -0.273 0.000 1.050 134 K CA 1.046 57.079 56.287 -0.423 0.000 0.945 134 K CB -0.275 31.682 32.500 -0.904 0.000 0.732 134 K HN 0.087 nan 8.250 nan 0.000 0.451 135 A N 0.404 123.096 122.820 -0.213 0.000 1.898 135 A HA -0.163 4.157 4.320 0.000 0.000 0.216 135 A C 1.955 179.502 177.584 -0.060 0.000 1.181 135 A CA 1.234 53.209 52.037 -0.104 0.000 0.620 135 A CB -0.444 18.538 19.000 -0.031 0.000 0.819 135 A HN 0.298 nan 8.150 nan 0.000 0.442 136 Q N -0.303 119.461 119.800 -0.060 0.000 2.030 136 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 136 Q C 1.958 177.931 176.000 -0.045 0.000 0.986 136 Q CA 1.811 57.591 55.803 -0.038 0.000 0.843 136 Q CB -0.627 28.091 28.738 -0.035 0.000 0.904 136 Q HN 0.860 nan 8.270 nan 0.000 0.420 137 E N 0.428 120.586 120.200 -0.071 0.000 2.065 137 E HA -0.208 4.142 4.350 0.000 0.000 0.201 137 E C 2.066 178.632 176.600 -0.055 0.000 1.016 137 E CA 1.383 57.741 56.400 -0.070 0.000 0.818 137 E CB -0.156 29.478 29.700 -0.110 0.000 0.749 137 E HN 0.341 nan 8.360 nan 0.000 0.453 138 I N 0.597 121.128 120.570 -0.064 0.000 2.361 138 I HA -0.282 3.888 4.170 0.000 0.000 0.251 138 I C 2.322 178.431 176.117 -0.014 0.000 1.133 138 I CA 0.736 62.014 61.300 -0.037 0.000 1.413 138 I CB -0.247 37.732 38.000 -0.035 0.000 1.073 138 I HN 0.190 nan 8.210 nan 0.000 0.424 139 L N 0.222 121.437 121.223 -0.014 0.000 2.023 139 L HA -0.178 4.162 4.340 0.000 0.000 0.205 139 L C 2.281 179.150 176.870 -0.002 0.000 1.073 139 L CA 1.248 56.086 54.840 -0.002 0.000 0.745 139 L CB -0.714 41.344 42.059 -0.001 0.000 0.900 139 L HN 0.211 nan 8.230 nan 0.000 0.435 140 D N -0.137 120.258 120.400 -0.008 0.000 2.158 140 D HA -0.243 4.397 4.640 0.000 0.000 0.197 140 D C 1.930 178.228 176.300 -0.005 0.000 0.995 140 D CA 1.338 55.334 54.000 -0.006 0.000 0.846 140 D CB -0.000 40.793 40.800 -0.011 0.000 0.941 140 D HN 0.414 nan 8.370 nan 0.000 0.456 141 E N 0.496 120.692 120.200 -0.008 0.000 2.001 141 E HA -0.119 4.231 4.350 0.000 0.000 0.193 141 E C 2.463 179.063 176.600 0.001 0.000 0.994 141 E CA 0.669 57.066 56.400 -0.005 0.000 0.815 141 E CB -0.097 29.597 29.700 -0.009 0.000 0.770 141 E HN 0.344 nan 8.360 nan 0.000 0.453 142 I N -0.168 120.405 120.570 0.005 0.000 2.530 142 I HA -0.053 4.117 4.170 0.000 0.000 0.257 142 I C 1.014 177.138 176.117 0.011 0.000 1.179 142 I CA 0.504 61.811 61.300 0.011 0.000 1.440 142 I CB -0.740 37.275 38.000 0.024 0.000 1.087 142 I HN -0.068 nan 8.210 nan 0.000 0.440 143 A N 2.520 125.346 122.820 0.009 0.000 2.573 143 A HA 0.179 4.499 4.320 0.000 0.000 0.250 143 A C 0.407 177.995 177.584 0.007 0.000 1.049 143 A CA 0.128 52.170 52.037 0.009 0.000 0.767 143 A CB -0.576 18.427 19.000 0.006 0.000 0.965 143 A HN 0.486 nan 8.150 nan 0.000 0.514 144 I N 4.758 125.333 120.570 0.008 0.000 2.349 144 I HA 0.039 4.209 4.170 0.000 0.000 0.302 144 I C 0.443 176.563 176.117 0.005 0.000 1.180 144 I CA -0.372 60.931 61.300 0.006 0.000 1.405 144 I CB -0.185 37.819 38.000 0.007 0.000 1.474 144 I HN 0.518 nan 8.210 nan 0.000 0.632 145 R N 4.262 124.765 120.500 0.005 0.000 2.480 145 R HA 0.134 4.474 4.340 0.000 0.000 0.303 145 R C -0.247 176.056 176.300 0.005 0.000 0.985 145 R CA 0.056 56.159 56.100 0.005 0.000 1.051 145 R CB 0.542 30.846 30.300 0.007 0.000 0.935 145 R HN 0.373 nan 8.270 nan 0.000 0.410 146 V N 1.783 121.699 119.914 0.003 0.000 3.166 146 V HA 0.234 4.354 4.120 0.000 0.000 0.317 146 V C -0.508 175.588 176.094 0.003 0.000 1.136 146 V CA -0.941 61.359 62.300 0.001 0.000 1.035 146 V CB 2.401 34.221 31.823 -0.005 0.000 1.110 146 V HN 0.646 nan 8.190 nan 0.000 0.450 147 D N 3.292 123.693 120.400 0.002 0.000 2.338 147 D HA 0.309 4.950 4.640 0.000 0.000 0.255 147 D C -1.650 174.648 176.300 -0.003 0.000 1.237 147 D CA -1.722 52.284 54.000 0.010 0.000 0.883 147 D CB 1.626 42.434 40.800 0.013 0.000 1.087 147 D HN 0.284 nan 8.370 nan 0.000 0.485 148 P HA -0.211 nan 4.420 nan 0.000 0.222 148 P C -0.115 177.088 177.300 -0.162 0.000 1.152 148 P CA 1.397 64.481 63.100 -0.026 0.000 0.838 148 P CB 0.180 31.946 31.700 0.110 0.000 0.771 149 D N -4.551 115.795 120.400 -0.090 0.000 2.594 149 D HA 0.036 4.676 4.640 0.000 0.000 0.256 149 D C -0.282 175.984 176.300 -0.057 0.000 1.393 149 D CA -0.435 53.484 54.000 -0.134 0.000 0.797 149 D CB -1.060 39.705 40.800 -0.059 0.000 1.110 149 D HN -0.042 nan 8.370 nan 0.000 0.495 150 D N 1.621 121.998 120.400 -0.038 0.000 2.479 150 D HA -0.082 4.558 4.640 0.000 0.000 0.257 150 D C 1.307 177.591 176.300 -0.026 0.000 1.230 150 D CA 0.323 54.311 54.000 -0.020 0.000 0.912 150 D CB 1.097 41.889 40.800 -0.014 0.000 1.130 150 D HN 0.129 nan 8.370 nan 0.000 0.515 151 E N 3.460 123.650 120.200 -0.017 0.000 2.085 151 E HA -0.272 4.078 4.350 0.000 0.000 0.194 151 E C 1.367 177.959 176.600 -0.013 0.000 0.994 151 E CA 1.805 58.196 56.400 -0.015 0.000 0.801 151 E CB -0.043 29.653 29.700 -0.006 0.000 0.743 151 E HN 0.595 nan 8.360 nan 0.000 0.453 152 E N -0.054 120.141 120.200 -0.009 0.000 2.007 152 E HA -0.233 4.117 4.350 0.000 0.000 0.203 152 E C 2.148 178.743 176.600 -0.008 0.000 1.020 152 E CA 3.005 59.402 56.400 -0.006 0.000 0.845 152 E CB -1.145 28.552 29.700 -0.004 0.000 0.779 152 E HN 0.397 nan 8.360 nan 0.000 0.466 153 T N -1.017 113.532 114.554 -0.010 0.000 2.737 153 T HA -0.188 4.162 4.350 0.000 0.000 0.269 153 T C 1.921 176.612 174.700 -0.014 0.000 1.040 153 T CA 1.507 63.601 62.100 -0.010 0.000 1.142 153 T CB -0.490 68.371 68.868 -0.011 0.000 0.861 153 T HN 0.140 nan 8.240 nan 0.000 0.456 154 L N 0.132 121.341 121.223 -0.023 0.000 2.191 154 L HA 0.138 4.478 4.340 0.000 0.000 0.212 154 L C 2.528 179.389 176.870 -0.016 0.000 1.103 154 L CA 1.061 55.884 54.840 -0.029 0.000 0.769 154 L CB -0.765 41.266 42.059 -0.046 0.000 0.908 154 L HN 0.308 nan 8.230 nan 0.000 0.438 155 L N -1.079 120.138 121.223 -0.010 0.000 2.179 155 L HA -0.140 4.200 4.340 0.000 0.000 0.208 155 L C 2.333 179.203 176.870 -0.000 0.000 1.096 155 L CA 1.314 56.152 54.840 -0.003 0.000 0.779 155 L CB -0.731 41.326 42.059 -0.003 0.000 0.922 155 L HN 0.325 nan 8.230 nan 0.000 0.443 156 K N -0.217 120.182 120.400 -0.002 0.000 1.984 156 K HA -0.126 4.194 4.320 0.000 0.000 0.209 156 K C 1.987 178.590 176.600 0.006 0.000 1.046 156 K CA 0.931 57.219 56.287 0.002 0.000 0.934 156 K CB -0.056 32.445 32.500 0.002 0.000 0.717 156 K HN 0.049 nan 8.250 nan 0.000 0.438 157 I N 1.589 122.161 120.570 0.003 0.000 2.181 157 I HA -0.335 3.835 4.170 0.000 0.000 0.247 157 I C 2.439 178.561 176.117 0.009 0.000 1.081 157 I CA 1.725 63.027 61.300 0.004 0.000 1.340 157 I CB -1.240 36.758 38.000 -0.003 0.000 1.036 157 I HN 0.219 nan 8.210 nan 0.000 0.417 158 A N 0.449 123.274 122.820 0.008 0.000 1.872 158 A HA 0.009 4.329 4.320 0.000 0.000 0.214 158 A C 2.568 180.163 177.584 0.018 0.000 1.187 158 A CA 1.629 53.675 52.037 0.014 0.000 0.614 158 A CB -0.772 18.237 19.000 0.015 0.000 0.826 158 A HN 0.407 nan 8.150 nan 0.000 0.442 159 A N -0.934 121.895 122.820 0.015 0.000 1.933 159 A HA -0.078 4.242 4.320 0.000 0.000 0.218 159 A C 2.261 179.857 177.584 0.021 0.000 1.175 159 A CA 2.268 54.313 52.037 0.014 0.000 0.628 159 A CB -1.212 17.790 19.000 0.004 0.000 0.814 159 A HN 0.420 nan 8.150 nan 0.000 0.444 160 T N -0.711 113.857 114.554 0.024 0.000 2.821 160 T HA -0.114 4.236 4.350 0.000 0.000 0.267 160 T C 2.265 176.989 174.700 0.040 0.000 1.046 160 T CA 1.636 63.759 62.100 0.038 0.000 1.139 160 T CB -0.250 68.638 68.868 0.033 0.000 0.871 160 T HN 0.539 nan 8.240 nan 0.000 0.454 161 S N 0.693 116.409 115.700 0.028 0.000 2.368 161 S HA -0.006 4.464 4.470 0.000 0.000 0.224 161 S C 2.014 176.630 174.600 0.025 0.000 1.029 161 S CA 0.764 58.977 58.200 0.023 0.000 0.988 161 S CB -0.442 62.768 63.200 0.017 0.000 0.838 161 S HN 0.477 nan 8.310 nan 0.000 0.462 162 I N 1.171 121.757 120.570 0.028 0.000 2.493 162 I HA -0.075 4.095 4.170 0.000 0.000 0.254 162 I C 0.438 176.578 176.117 0.039 0.000 1.160 162 I CA 0.661 61.978 61.300 0.028 0.000 1.445 162 I CB -0.537 37.481 38.000 0.030 0.000 1.086 162 I HN 0.209 nan 8.210 nan 0.000 0.433 163 T N 1.422 116.009 114.554 0.056 0.000 2.738 163 T HA 0.448 4.799 4.350 0.000 0.000 0.294 163 T C 0.794 175.552 174.700 0.097 0.000 0.914 163 T CA 0.397 62.559 62.100 0.103 0.000 1.052 163 T CB 0.887 69.842 68.868 0.144 0.000 0.897 163 T HN 0.564 nan 8.240 nan 0.000 0.522 164 G N 2.856 111.702 108.800 0.077 0.000 3.272 164 G HA2 -0.036 3.924 3.960 0.000 0.000 0.219 164 G HA3 -0.036 3.924 3.960 0.000 0.000 0.219 164 G C 0.085 174.998 174.900 0.021 0.000 0.952 164 G CA -0.500 44.622 45.100 0.037 0.000 0.833 164 G HN 0.531 nan 8.290 nan 0.000 0.608 165 K N -0.462 119.955 120.400 0.029 0.000 2.149 165 K HA 0.408 4.728 4.320 0.000 0.000 0.241 165 K C 0.845 177.457 176.600 0.020 0.000 1.083 165 K CA -0.509 55.788 56.287 0.016 0.000 0.885 165 K CB 0.995 33.500 32.500 0.008 0.000 1.374 165 K HN 0.026 nan 8.250 nan 0.000 0.511 166 N N 0.527 119.234 118.700 0.013 0.000 2.047 166 N HA -0.137 4.603 4.740 0.000 0.000 0.193 166 N C 1.321 176.833 175.510 0.003 0.000 1.055 166 N CA 1.188 54.245 53.050 0.011 0.000 0.847 166 N CB -0.106 38.391 38.487 0.016 0.000 1.038 166 N HN 0.550 nan 8.380 nan 0.000 0.427 167 A N 1.373 124.201 122.820 0.013 0.000 2.292 167 A HA -0.125 4.195 4.320 0.000 0.000 0.205 167 A C 1.361 178.940 177.584 -0.008 0.000 1.243 167 A CA 0.729 52.778 52.037 0.020 0.000 0.783 167 A CB -0.829 18.214 19.000 0.073 0.000 0.760 167 A HN 0.710 nan 8.150 nan 0.000 0.498 168 E N 0.315 120.506 120.200 -0.014 0.000 2.510 168 E HA -0.152 4.198 4.350 0.000 0.000 0.202 168 E C 1.352 177.902 176.600 -0.082 0.000 1.072 168 E CA 1.056 57.447 56.400 -0.016 0.000 0.883 168 E CB -0.524 29.191 29.700 0.026 0.000 0.818 168 E HN 0.685 nan 8.360 nan 0.000 0.548 169 S N 0.052 115.642 115.700 -0.184 0.000 2.555 169 S HA -0.088 4.382 4.470 0.000 0.000 0.230 169 S C 0.588 174.885 174.600 -0.505 0.000 0.978 169 S CA 0.526 58.515 58.200 -0.353 0.000 0.934 169 S CB -0.414 62.506 63.200 -0.466 0.000 0.766 169 S HN 0.541 nan 8.310 nan 0.000 0.533 170 H N 0.216 119.285 119.070 -0.001 0.000 2.885 170 H HA 0.274 4.830 4.556 0.000 0.000 0.237 170 H C 1.167 176.495 175.328 -0.001 0.000 1.229 170 H CA -0.340 55.708 56.048 -0.001 0.000 0.947 170 H CB 0.390 30.156 29.762 0.007 0.000 2.223 170 H HN 0.448 nan 8.280 nan 0.000 0.628 171 K N 0.670 121.102 120.400 0.053 0.000 2.218 171 K HA -0.242 4.078 4.320 0.000 0.000 0.205 171 K C 1.662 178.286 176.600 0.039 0.000 1.046 171 K CA 1.916 58.224 56.287 0.036 0.000 0.933 171 K CB 0.341 32.840 32.500 -0.002 0.000 0.728 171 K HN 0.151 nan 8.250 nan 0.000 0.454 172 E N 1.577 121.802 120.200 0.042 0.000 2.005 172 E HA -0.228 4.123 4.350 0.000 0.000 0.198 172 E C 1.861 178.484 176.600 0.039 0.000 1.010 172 E CA 1.547 57.967 56.400 0.033 0.000 0.825 172 E CB -0.531 29.190 29.700 0.034 0.000 0.769 172 E HN 0.316 nan 8.360 nan 0.000 0.456 173 L N 0.545 121.799 121.223 0.052 0.000 1.955 173 L HA -0.148 4.192 4.340 0.000 0.000 0.213 173 L C 2.425 179.319 176.870 0.041 0.000 1.072 173 L CA 2.029 56.891 54.840 0.036 0.000 0.755 173 L CB -1.121 40.949 42.059 0.019 0.000 0.888 173 L HN 0.403 nan 8.230 nan 0.000 0.432 174 L N -0.231 121.026 121.223 0.057 0.000 2.089 174 L HA -0.298 4.043 4.340 0.000 0.000 0.213 174 L C 2.681 179.583 176.870 0.052 0.000 1.079 174 L CA 1.414 56.291 54.840 0.061 0.000 0.758 174 L CB -1.190 40.912 42.059 0.072 0.000 0.891 174 L HN 0.508 nan 8.230 nan 0.000 0.433 175 A N 0.166 123.011 122.820 0.042 0.000 1.858 175 A HA -0.270 4.051 4.320 0.000 0.000 0.216 175 A C 2.417 180.016 177.584 0.026 0.000 1.190 175 A CA 2.114 54.169 52.037 0.031 0.000 0.617 175 A CB -0.508 18.505 19.000 0.021 0.000 0.827 175 A HN 0.367 nan 8.150 nan 0.000 0.443 176 K N -0.181 120.233 120.400 0.024 0.000 2.001 176 K HA -0.152 4.168 4.320 0.000 0.000 0.214 176 K C 1.942 178.554 176.600 0.021 0.000 1.050 176 K CA 1.848 58.146 56.287 0.018 0.000 0.934 176 K CB -0.465 32.044 32.500 0.016 0.000 0.718 176 K HN 0.466 nan 8.250 nan 0.000 0.443 177 L N 0.455 121.695 121.223 0.028 0.000 2.043 177 L HA -0.217 4.124 4.340 0.000 0.000 0.212 177 L C 2.696 179.587 176.870 0.035 0.000 1.075 177 L CA 1.395 56.254 54.840 0.031 0.000 0.752 177 L CB -0.763 41.324 42.059 0.046 0.000 0.891 177 L HN 0.345 nan 8.230 nan 0.000 0.432 178 A N -0.188 122.661 122.820 0.049 0.000 1.933 178 A HA -0.101 4.219 4.320 0.000 0.000 0.218 178 A C 2.328 179.928 177.584 0.026 0.000 1.175 178 A CA 1.737 53.807 52.037 0.055 0.000 0.628 178 A CB -0.662 18.376 19.000 0.064 0.000 0.814 178 A HN 0.214 nan 8.150 nan 0.000 0.444 179 V N -0.139 119.784 119.914 0.014 0.000 2.283 179 V HA -0.226 3.894 4.120 0.000 0.000 0.243 179 V C 2.333 178.424 176.094 -0.006 0.000 1.039 179 V CA 2.031 64.329 62.300 -0.002 0.000 1.016 179 V CB -1.017 30.802 31.823 -0.006 0.000 0.650 179 V HN 0.602 nan 8.190 nan 0.000 0.449 180 E N 0.732 120.933 120.200 0.000 0.000 2.033 180 E HA -0.290 4.060 4.350 0.000 0.000 0.199 180 E C 2.359 178.956 176.600 -0.007 0.000 1.011 180 E CA 1.592 57.992 56.400 -0.000 0.000 0.815 180 E CB -0.459 29.243 29.700 0.003 0.000 0.755 180 E HN 0.561 nan 8.360 nan 0.000 0.451 181 A N 0.818 123.631 122.820 -0.012 0.000 1.927 181 A HA -0.218 4.102 4.320 0.000 0.000 0.220 181 A C 2.486 180.052 177.584 -0.029 0.000 1.185 181 A CA 1.875 53.892 52.037 -0.033 0.000 0.639 181 A CB -0.719 18.251 19.000 -0.050 0.000 0.820 181 A HN 0.161 nan 8.150 nan 0.000 0.451 182 V N -0.436 119.468 119.914 -0.016 0.000 2.535 182 V HA -0.173 3.947 4.120 0.000 0.000 0.246 182 V C 2.300 178.392 176.094 -0.003 0.000 1.045 182 V CA 1.970 64.262 62.300 -0.012 0.000 1.058 182 V CB -0.628 31.186 31.823 -0.014 0.000 0.689 182 V HN 0.525 nan 8.190 nan 0.000 0.461 183 K N 0.123 120.519 120.400 -0.007 0.000 2.026 183 K HA -0.257 4.063 4.320 0.000 0.000 0.208 183 K C 2.276 178.902 176.600 0.044 0.000 1.048 183 K CA 1.765 58.061 56.287 0.015 0.000 0.929 183 K CB -0.217 32.288 32.500 0.008 0.000 0.713 183 K HN 0.318 nan 8.250 nan 0.000 0.439 184 Q N 1.133 120.946 119.800 0.021 0.000 1.975 184 Q HA -0.156 4.185 4.340 0.000 0.000 0.205 184 Q C 2.004 178.016 176.000 0.021 0.000 0.990 184 Q CA 2.235 58.049 55.803 0.019 0.000 0.845 184 Q CB -0.405 28.333 28.738 0.000 0.000 0.913 184 Q HN 0.269 nan 8.270 nan 0.000 0.420 185 V N -1.104 118.814 119.914 0.005 0.000 3.026 185 V HA 0.186 4.306 4.120 0.000 0.000 0.265 185 V C 0.989 177.102 176.094 0.031 0.000 1.121 185 V CA 0.530 62.832 62.300 0.004 0.000 1.142 185 V CB -1.956 29.855 31.823 -0.019 0.000 0.730 185 V HN 0.395 nan 8.190 nan 0.000 0.503 186 A N 0.740 123.599 122.820 0.064 0.000 2.561 186 A HA 0.347 4.667 4.320 0.000 0.000 0.234 186 A C 0.201 177.854 177.584 0.115 0.000 1.055 186 A CA 0.362 52.479 52.037 0.132 0.000 0.756 186 A CB -0.063 19.074 19.000 0.229 0.000 0.986 186 A HN 0.646 nan 8.150 nan 0.000 0.505 187 E N 0.640 120.903 120.200 0.105 0.000 2.218 187 E HA 0.493 4.843 4.350 0.000 0.000 0.263 187 E C -0.710 175.862 176.600 -0.047 0.000 0.879 187 E CA -0.344 56.068 56.400 0.020 0.000 0.762 187 E CB 1.107 30.814 29.700 0.012 0.000 1.166 187 E HN 0.502 nan 8.360 nan 0.000 0.415 188 K N 4.422 124.713 120.400 -0.182 0.000 2.790 188 K HA 0.167 4.487 4.320 0.000 0.000 0.253 188 K C -0.557 175.898 176.600 -0.242 0.000 1.082 188 K CA -0.290 55.795 56.287 -0.336 0.000 1.067 188 K CB 0.306 32.227 32.500 -0.965 0.000 1.284 188 K HN 0.363 nan 8.250 nan 0.000 0.529 189 K N 1.119 121.435 120.400 -0.141 0.000 2.435 189 K HA 0.076 4.397 4.320 0.000 0.000 0.199 189 K C 0.525 177.077 176.600 -0.079 0.000 1.153 189 K CA 0.568 56.795 56.287 -0.100 0.000 0.974 189 K CB 0.200 32.661 32.500 -0.066 0.000 0.997 189 K HN 0.395 nan 8.250 nan 0.000 0.547 190 D N 0.406 120.763 120.400 -0.072 0.000 2.325 190 D HA 0.182 4.822 4.640 0.000 0.000 0.234 190 D C 0.903 177.174 176.300 -0.048 0.000 1.122 190 D CA 0.561 54.532 54.000 -0.048 0.000 0.850 190 D CB 0.514 41.295 40.800 -0.032 0.000 0.921 190 D HN 0.412 nan 8.370 nan 0.000 0.513 191 G N 0.945 109.701 108.800 -0.074 0.000 3.349 191 G HA2 -0.232 3.728 3.960 0.000 0.000 0.202 191 G HA3 -0.232 3.728 3.960 0.000 0.000 0.202 191 G C 0.111 174.964 174.900 -0.078 0.000 1.588 191 G CA -0.394 44.670 45.100 -0.060 0.000 1.198 191 G HN 0.331 nan 8.290 nan 0.000 0.588 192 K N 0.144 120.521 120.400 -0.038 0.000 2.132 192 K HA 0.646 4.966 4.320 0.000 0.000 0.241 192 K C -0.428 176.166 176.600 -0.011 0.000 1.000 192 K CA -0.738 55.566 56.287 0.029 0.000 0.911 192 K CB 1.028 33.579 32.500 0.084 0.000 1.093 192 K HN 0.262 nan 8.250 nan 0.000 0.460 193 Y N -0.138 120.163 120.300 0.001 0.000 2.281 193 Y HA 0.285 4.835 4.550 0.000 0.000 0.337 193 Y C 0.236 176.136 175.900 0.001 0.000 1.304 193 Y CA -0.522 57.578 58.100 0.001 0.000 1.465 193 Y CB 0.789 39.250 38.460 0.002 0.000 1.350 193 Y HN 0.033 nan 8.280 nan 0.000 0.575 194 V N 1.646 121.668 119.914 0.181 0.000 2.671 194 V HA 0.226 4.346 4.120 0.000 0.000 0.292 194 V C -1.300 174.848 176.094 0.090 0.000 1.115 194 V CA -0.875 61.483 62.300 0.097 0.000 0.918 194 V CB 1.484 33.337 31.823 0.049 0.000 1.036 194 V HN 0.474 nan 8.190 nan 0.000 0.445 195 V N 3.482 123.440 119.914 0.074 0.000 2.370 195 V HA 0.452 4.572 4.120 0.000 0.000 0.283 195 V C -0.163 175.951 176.094 0.033 0.000 1.023 195 V CA -0.389 61.943 62.300 0.054 0.000 0.857 195 V CB 1.896 33.745 31.823 0.043 0.000 0.985 195 V HN 0.880 nan 8.190 nan 0.000 0.443 196 D N 4.790 125.204 120.400 0.023 0.000 2.467 196 D HA 0.237 4.877 4.640 0.000 0.000 0.220 196 D C 0.957 177.261 176.300 0.007 0.000 1.103 196 D CA -0.285 53.723 54.000 0.013 0.000 0.886 196 D CB 1.348 42.152 40.800 0.006 0.000 1.025 196 D HN 0.484 nan 8.370 nan 0.000 0.514 197 L N 2.424 123.655 121.223 0.014 0.000 2.549 197 L HA -0.105 4.235 4.340 0.000 0.000 0.230 197 L C 1.365 178.236 176.870 0.001 0.000 1.162 197 L CA 0.482 55.331 54.840 0.014 0.000 0.834 197 L CB -0.055 42.030 42.059 0.043 0.000 0.947 197 L HN 0.301 nan 8.230 nan 0.000 0.452 198 D N 0.134 120.533 120.400 -0.002 0.000 2.310 198 D HA -0.106 4.534 4.640 0.000 0.000 0.212 198 D C 1.371 177.647 176.300 -0.040 0.000 0.965 198 D CA 0.720 54.713 54.000 -0.012 0.000 0.879 198 D CB -0.045 40.751 40.800 -0.008 0.000 0.921 198 D HN 0.355 nan 8.370 nan 0.000 0.510 199 N N 0.289 118.961 118.700 -0.046 0.000 2.449 199 N HA 0.066 4.806 4.740 0.000 0.000 0.191 199 N C 0.156 175.601 175.510 -0.108 0.000 1.161 199 N CA 0.175 53.186 53.050 -0.065 0.000 0.863 199 N CB 0.974 39.434 38.487 -0.045 0.000 0.980 199 N HN 0.286 nan 8.380 nan 0.000 0.458 200 I N 0.908 121.390 120.570 -0.147 0.000 2.382 200 I HA 0.189 4.359 4.170 0.000 0.000 0.285 200 I C 0.077 175.954 176.117 -0.401 0.000 1.007 200 I CA -0.685 60.447 61.300 -0.281 0.000 1.142 200 I CB 1.637 39.447 38.000 -0.316 0.000 1.289 200 I HN -0.246 nan 8.210 nan 0.000 0.453 201 K N 6.669 126.839 120.400 -0.383 0.000 2.159 201 K HA 0.573 4.893 4.320 0.000 0.000 0.266 201 K C -1.445 174.893 176.600 -0.436 0.000 0.975 201 K CA -0.403 55.697 56.287 -0.312 0.000 0.865 201 K CB 1.208 33.606 32.500 -0.170 0.000 1.087 201 K HN 0.277 nan 8.250 nan 0.000 0.446 202 F N 1.883 121.812 119.950 -0.036 0.000 2.422 202 F HA 0.291 4.818 4.527 0.000 0.000 0.333 202 F C 0.047 175.824 175.800 -0.038 0.000 1.095 202 F CA -0.665 57.317 58.000 -0.030 0.000 1.038 202 F CB 1.794 40.782 39.000 -0.020 0.000 1.156 202 F HN 0.522 nan 8.300 nan 0.000 0.483 203 E N 2.851 123.131 120.200 0.133 0.000 2.216 203 E HA 0.345 4.695 4.350 0.000 0.000 0.260 203 E C -1.556 175.085 176.600 0.068 0.000 0.880 203 E CA -0.743 55.688 56.400 0.053 0.000 0.765 203 E CB 1.035 30.719 29.700 -0.026 0.000 1.174 203 E HN 0.431 nan 8.360 nan 0.000 0.417 204 K N 3.654 124.086 120.400 0.054 0.000 2.235 204 K HA 0.510 4.830 4.320 0.000 0.000 0.266 204 K C -0.750 175.872 176.600 0.038 0.000 0.980 204 K CA -1.042 55.272 56.287 0.046 0.000 0.849 204 K CB 1.232 33.751 32.500 0.031 0.000 1.098 204 K HN 0.102 nan 8.250 nan 0.000 0.445 205 K N 1.925 122.352 120.400 0.045 0.000 2.578 205 K HA 0.339 4.659 4.320 0.000 0.000 0.250 205 K C -0.855 175.772 176.600 0.044 0.000 0.955 205 K CA -0.593 55.721 56.287 0.046 0.000 0.825 205 K CB 1.953 34.490 32.500 0.061 0.000 1.151 205 K HN 0.795 nan 8.250 nan 0.000 0.432 206 A N 1.457 124.301 122.820 0.040 0.000 2.483 206 A HA 0.601 4.921 4.320 0.000 0.000 0.238 206 A C 0.668 178.274 177.584 0.036 0.000 1.070 206 A CA 1.215 53.276 52.037 0.039 0.000 0.770 206 A CB -0.125 18.898 19.000 0.039 0.000 1.008 206 A HN 0.902 nan 8.150 nan 0.000 0.497 207 G N 0.457 109.277 108.800 0.032 0.000 2.515 207 G HA2 0.433 4.393 3.960 0.000 0.000 0.686 207 G HA3 0.433 4.393 3.960 0.000 0.000 0.686 207 G C -0.491 174.423 174.900 0.023 0.000 1.274 207 G CA -0.101 45.015 45.100 0.027 0.000 0.874 207 G HN 1.675 nan 8.290 nan 0.000 0.631 208 E N -2.219 117.991 120.200 0.017 0.000 6.884 208 E HA -0.050 4.300 4.350 0.000 0.000 0.172 208 E C 0.862 177.466 176.600 0.007 0.000 1.455 208 E CA 1.432 57.837 56.400 0.009 0.000 2.484 208 E CB -1.338 28.366 29.700 0.007 0.000 1.770 208 E HN 2.022 nan 8.360 nan 0.000 0.475 209 G N -0.958 107.837 108.800 -0.009 0.000 2.705 209 G HA2 0.480 4.440 3.960 0.000 0.000 0.299 209 G HA3 0.480 4.440 3.960 0.000 0.000 0.299 209 G C 0.737 175.601 174.900 -0.060 0.000 1.315 209 G CA -0.009 45.080 45.100 -0.018 0.000 1.045 209 G HN 0.237 nan 8.290 nan 0.000 0.517 210 V N 0.475 120.314 119.914 -0.126 0.000 3.461 210 V HA -0.014 4.106 4.120 0.000 0.000 0.267 210 V C 2.350 178.245 176.094 -0.332 0.000 1.186 210 V CA 1.010 63.192 62.300 -0.197 0.000 1.154 210 V CB -0.191 31.546 31.823 -0.145 0.000 0.802 210 V HN 0.599 nan 8.190 nan 0.000 0.474 211 E N 0.670 120.666 120.200 -0.341 0.000 2.110 211 E HA -0.173 4.178 4.350 0.000 0.000 0.193 211 E C 1.918 178.446 176.600 -0.119 0.000 0.988 211 E CA 0.928 57.180 56.400 -0.246 0.000 0.804 211 E CB -0.113 29.496 29.700 -0.151 0.000 0.745 211 E HN 0.641 nan 8.360 nan 0.000 0.458 212 E N 0.898 121.050 120.200 -0.081 0.000 2.511 212 E HA 0.052 4.402 4.350 0.000 0.000 0.196 212 E C 0.468 177.058 176.600 -0.016 0.000 1.066 212 E CA 0.009 56.387 56.400 -0.036 0.000 0.871 212 E CB -0.177 29.512 29.700 -0.018 0.000 0.863 212 E HN -0.074 nan 8.360 nan 0.000 0.520 213 S N 1.710 117.392 115.700 -0.029 0.000 2.568 213 S HA 0.159 4.629 4.470 0.000 0.000 0.282 213 S C 0.478 175.087 174.600 0.015 0.000 1.338 213 S CA -0.016 58.188 58.200 0.005 0.000 1.045 213 S CB 0.494 63.696 63.200 0.004 0.000 0.873 213 S HN 0.331 nan 8.310 nan 0.000 0.516 214 E N 0.393 120.616 120.200 0.038 0.000 2.437 214 E HA 0.587 4.937 4.350 0.000 0.000 0.280 214 E C -1.689 174.935 176.600 0.040 0.000 1.044 214 E CA -1.047 55.374 56.400 0.036 0.000 0.826 214 E CB 0.681 30.405 29.700 0.039 0.000 1.358 214 E HN 0.306 nan 8.360 nan 0.000 0.459 215 L N 1.240 122.480 121.223 0.028 0.000 2.295 215 L HA 0.485 4.825 4.340 0.000 0.000 0.285 215 L C -1.332 175.552 176.870 0.022 0.000 1.035 215 L CA -0.620 54.228 54.840 0.014 0.000 0.806 215 L CB 1.717 43.779 42.059 0.005 0.000 1.214 215 L HN 0.529 nan 8.230 nan 0.000 0.426 216 V N 6.271 126.192 119.914 0.012 0.000 2.275 216 V HA 0.380 4.500 4.120 0.000 0.000 0.272 216 V C 0.444 176.535 176.094 -0.005 0.000 1.028 216 V CA -0.595 61.722 62.300 0.029 0.000 0.810 216 V CB 0.690 32.543 31.823 0.050 0.000 1.043 216 V HN 0.652 nan 8.190 nan 0.000 0.453 217 R N 4.068 124.569 120.500 0.002 0.000 3.572 217 R HA 0.417 4.757 4.340 0.000 0.000 0.186 217 R C 0.934 177.223 176.300 -0.017 0.000 1.727 217 R CA 0.524 56.618 56.100 -0.009 0.000 1.267 217 R CB -0.124 30.178 30.300 0.004 0.000 1.318 217 R HN 0.919 nan 8.270 nan 0.000 0.718 218 G N -0.520 108.257 108.800 -0.038 0.000 2.600 218 G HA2 0.190 4.150 3.960 0.000 0.000 0.103 218 G HA3 0.190 4.150 3.960 0.000 0.000 0.103 218 G C -1.363 173.484 174.900 -0.089 0.000 1.090 218 G CA -0.506 44.561 45.100 -0.055 0.000 1.090 218 G HN 0.147 nan 8.290 nan 0.000 0.500 219 V N -0.568 119.280 119.914 -0.110 0.000 3.147 219 V HA 0.757 4.877 4.120 0.000 0.000 0.306 219 V C -0.829 175.136 176.094 -0.214 0.000 1.209 219 V CA -0.704 61.498 62.300 -0.164 0.000 1.023 219 V CB 2.017 33.721 31.823 -0.198 0.000 1.059 219 V HN 0.863 nan 8.190 nan 0.000 0.435 220 V N 3.394 123.144 119.914 -0.273 0.000 2.483 220 V HA 0.559 4.679 4.120 0.000 0.000 0.297 220 V C -0.617 175.300 176.094 -0.294 0.000 1.027 220 V CA -0.265 61.779 62.300 -0.427 0.000 0.855 220 V CB 1.680 33.148 31.823 -0.592 0.000 0.995 220 V HN 0.655 nan 8.190 nan 0.000 0.424 221 I N 2.998 123.423 120.570 -0.242 0.000 2.441 221 I HA 0.408 4.578 4.170 0.000 0.000 0.295 221 I C -0.409 175.659 176.117 -0.082 0.000 0.994 221 I CA -0.468 60.752 61.300 -0.133 0.000 1.144 221 I CB 2.202 40.152 38.000 -0.083 0.000 1.314 221 I HN 0.565 nan 8.210 nan 0.000 0.445 222 D N 6.529 126.898 120.400 -0.051 0.000 2.741 222 D HA 0.241 4.881 4.640 0.000 0.000 0.233 222 D C -0.481 175.827 176.300 0.014 0.000 1.160 222 D CA 0.222 54.211 54.000 -0.018 0.000 1.003 222 D CB 0.269 41.059 40.800 -0.017 0.000 1.064 222 D HN 0.221 nan 8.370 nan 0.000 0.503 223 K N 0.885 121.307 120.400 0.037 0.000 2.499 223 K HA 0.442 4.762 4.320 0.000 0.000 0.277 223 K C -0.386 176.254 176.600 0.066 0.000 1.025 223 K CA -0.804 55.516 56.287 0.056 0.000 0.900 223 K CB 2.356 34.906 32.500 0.083 0.000 1.494 223 K HN 0.199 nan 8.250 nan 0.000 0.442 224 E N -0.331 119.904 120.200 0.059 0.000 2.393 224 E HA 0.435 4.785 4.350 0.000 0.000 0.265 224 E C -0.621 176.004 176.600 0.043 0.000 0.941 224 E CA -1.136 55.297 56.400 0.055 0.000 0.801 224 E CB 1.113 30.839 29.700 0.043 0.000 1.313 224 E HN 0.056 nan 8.360 nan 0.000 0.435 225 V N 1.818 121.751 119.914 0.033 0.000 2.529 225 V HA -0.083 4.037 4.120 0.000 0.000 0.292 225 V C 1.361 177.473 176.094 0.030 0.000 1.028 225 V CA 0.113 62.423 62.300 0.017 0.000 1.074 225 V CB 1.094 32.927 31.823 0.016 0.000 0.958 225 V HN 0.692 nan 8.190 nan 0.000 0.481 226 V N 4.411 124.345 119.914 0.033 0.000 2.568 226 V HA -0.135 3.985 4.120 0.000 0.000 0.253 226 V C 0.951 177.094 176.094 0.082 0.000 1.072 226 V CA 1.805 64.136 62.300 0.052 0.000 1.084 226 V CB -0.421 31.435 31.823 0.055 0.000 0.676 226 V HN 0.955 nan 8.190 nan 0.000 0.469 227 H N -1.197 117.871 119.070 -0.003 0.000 2.572 227 H HA 0.362 4.918 4.556 0.000 0.000 0.359 227 H C -2.055 173.272 175.328 -0.002 0.000 1.134 227 H CA -1.708 54.341 56.048 0.001 0.000 1.187 227 H CB 2.386 32.148 29.762 -0.001 0.000 1.597 227 H HN 0.001 nan 8.280 nan 0.000 0.524 228 P HA -0.045 nan 4.420 nan 0.000 0.218 228 P C 1.060 178.435 177.300 0.125 0.000 1.149 228 P CA 0.962 64.058 63.100 -0.005 0.000 0.817 228 P CB 0.414 32.050 31.700 -0.106 0.000 0.785 229 R N -1.451 119.260 120.500 0.352 0.000 2.310 229 R HA 0.226 4.566 4.340 0.000 0.000 0.202 229 R C 0.867 177.217 176.300 0.084 0.000 0.933 229 R CA 0.254 56.471 56.100 0.195 0.000 1.054 229 R CB -0.466 29.937 30.300 0.172 0.000 0.985 229 R HN 0.368 nan 8.270 nan 0.000 0.489 230 M N 1.280 120.939 119.600 0.099 0.000 2.288 230 M HA 0.256 4.737 4.480 0.000 0.000 0.334 230 M C -2.117 174.195 176.300 0.020 0.000 1.150 230 M CA -1.847 53.469 55.300 0.027 0.000 1.118 230 M CB 0.413 33.028 32.600 0.025 0.000 1.501 230 M HN -0.332 nan 8.290 nan 0.000 0.462 231 P HA 0.021 nan 4.420 nan 0.000 0.268 231 P C -0.356 176.948 177.300 0.006 0.000 1.204 231 P CA 0.026 63.128 63.100 0.004 0.000 0.768 231 P CB 0.436 32.135 31.700 -0.001 0.000 0.842 232 K N 2.257 122.664 120.400 0.011 0.000 2.410 232 K HA 0.156 4.476 4.320 0.000 0.000 0.200 232 K C 0.438 177.049 176.600 0.018 0.000 1.023 232 K CA 0.233 56.530 56.287 0.017 0.000 1.149 232 K CB 0.256 32.767 32.500 0.019 0.000 0.859 232 K HN 0.435 nan 8.250 nan 0.000 0.514 233 R N -0.171 120.336 120.500 0.012 0.000 2.647 233 R HA 0.223 4.563 4.340 0.000 0.000 0.260 233 R C -1.894 174.412 176.300 0.011 0.000 1.154 233 R CA -0.254 55.854 56.100 0.014 0.000 1.029 233 R CB 1.176 31.481 30.300 0.009 0.000 1.262 233 R HN -0.182 nan 8.270 nan 0.000 0.437 234 V N 4.162 124.084 119.914 0.013 0.000 2.555 234 V HA 0.296 4.416 4.120 0.000 0.000 0.302 234 V C 0.532 176.638 176.094 0.020 0.000 1.038 234 V CA -0.673 61.636 62.300 0.015 0.000 0.887 234 V CB 1.870 33.699 31.823 0.010 0.000 0.991 234 V HN 0.818 nan 8.190 nan 0.000 0.434 235 E N 2.188 122.406 120.200 0.031 0.000 2.011 235 E HA 0.040 4.390 4.350 0.000 0.000 0.191 235 E C 0.369 177.010 176.600 0.069 0.000 0.980 235 E CA 1.001 57.427 56.400 0.043 0.000 0.814 235 E CB 0.065 29.794 29.700 0.049 0.000 0.775 235 E HN 0.586 nan 8.360 nan 0.000 0.454 236 N N 1.223 119.991 118.700 0.113 0.000 3.114 236 N HA 0.298 5.038 4.740 0.000 0.000 0.289 236 N C -0.762 174.868 175.510 0.200 0.000 1.519 236 N CA -0.044 53.148 53.050 0.236 0.000 1.026 236 N CB 1.157 39.819 38.487 0.291 0.000 1.306 236 N HN 0.029 nan 8.380 nan 0.000 0.495 237 A N 1.464 124.327 122.820 0.071 0.000 2.587 237 A HA -0.022 4.298 4.320 0.000 0.000 0.233 237 A C 0.415 178.071 177.584 0.119 0.000 1.049 237 A CA 0.563 52.632 52.037 0.054 0.000 0.754 237 A CB 0.260 19.260 19.000 0.000 0.000 0.977 237 A HN 0.391 nan 8.150 nan 0.000 0.509 238 K N 2.453 122.915 120.400 0.103 0.000 2.540 238 K HA 0.355 4.675 4.320 0.000 0.000 0.218 238 K C -1.326 175.323 176.600 0.081 0.000 1.017 238 K CA -0.268 56.088 56.287 0.115 0.000 1.029 238 K CB 0.807 33.362 32.500 0.091 0.000 1.348 238 K HN 0.575 nan 8.250 nan 0.000 0.508 239 I N 2.143 122.771 120.570 0.095 0.000 2.588 239 I HA 0.092 4.262 4.170 0.000 0.000 0.283 239 I C 0.425 176.606 176.117 0.107 0.000 1.119 239 I CA 0.195 61.566 61.300 0.117 0.000 1.419 239 I CB 1.096 39.210 38.000 0.190 0.000 1.394 239 I HN 0.470 nan 8.210 nan 0.000 0.562 240 A N 6.865 129.746 122.820 0.102 0.000 2.331 240 A HA 0.791 5.111 4.320 0.000 0.000 0.320 240 A C -1.116 176.540 177.584 0.121 0.000 1.138 240 A CA -0.523 51.561 52.037 0.080 0.000 0.790 240 A CB 0.700 19.721 19.000 0.037 0.000 1.206 240 A HN 0.469 nan 8.150 nan 0.000 0.470 241 L N 4.235 125.517 121.223 0.098 0.000 2.283 241 L HA 0.409 4.749 4.340 0.000 0.000 0.281 241 L C -0.593 176.314 176.870 0.062 0.000 1.033 241 L CA -0.166 54.736 54.840 0.102 0.000 0.848 241 L CB 0.910 43.008 42.059 0.065 0.000 1.226 241 L HN 0.497 nan 8.230 nan 0.000 0.429 242 I N 2.873 123.483 120.570 0.066 0.000 2.330 242 I HA 0.253 4.423 4.170 0.000 0.000 0.289 242 I C 0.429 176.568 176.117 0.037 0.000 1.001 242 I CA -0.385 60.938 61.300 0.038 0.000 1.193 242 I CB 1.310 39.328 38.000 0.029 0.000 1.345 242 I HN 0.478 nan 8.210 nan 0.000 0.461 243 N N 5.865 124.579 118.700 0.023 0.000 3.170 243 N HA 0.173 4.913 4.740 0.000 0.000 0.305 243 N C -0.483 175.035 175.510 0.013 0.000 1.499 243 N CA -0.055 53.006 53.050 0.019 0.000 1.110 243 N CB 0.434 38.929 38.487 0.012 0.000 1.390 243 N HN 0.712 nan 8.380 nan 0.000 0.508 244 E N 0.002 120.212 120.200 0.016 0.000 2.366 244 E HA 0.590 4.940 4.350 0.000 0.000 0.278 244 E C -1.420 175.191 176.600 0.019 0.000 0.923 244 E CA -1.070 55.338 56.400 0.012 0.000 0.761 244 E CB 1.445 31.148 29.700 0.005 0.000 1.231 244 E HN 0.275 nan 8.360 nan 0.000 0.443 245 A N 3.820 126.652 122.820 0.019 0.000 2.347 245 A HA 0.294 4.614 4.320 0.000 0.000 0.287 245 A C -0.348 177.252 177.584 0.028 0.000 1.199 245 A CA -0.375 51.677 52.037 0.024 0.000 0.851 245 A CB 0.016 19.030 19.000 0.023 0.000 1.118 245 A HN 0.484 nan 8.150 nan 0.000 0.525 246 L N 4.050 125.293 121.223 0.033 0.000 2.416 246 L HA 0.193 4.533 4.340 0.000 0.000 0.243 246 L C 0.611 177.510 176.870 0.049 0.000 1.373 246 L CA 0.827 55.690 54.840 0.039 0.000 1.227 246 L CB -1.386 40.697 42.059 0.040 0.000 1.428 246 L HN 0.839 nan 8.230 nan 0.000 0.425 247 E N -0.876 119.351 120.200 0.044 0.000 2.430 247 E HA 0.323 4.673 4.350 0.000 0.000 0.279 247 E C -0.883 175.743 176.600 0.044 0.000 1.003 247 E CA -1.149 55.280 56.400 0.048 0.000 0.801 247 E CB 1.296 31.021 29.700 0.042 0.000 1.313 247 E HN -0.222 nan 8.360 nan 0.000 0.459 248 V N 2.546 122.488 119.914 0.047 0.000 2.536 248 V HA -0.104 4.016 4.120 0.000 0.000 0.287 248 V C 0.618 176.732 176.094 0.035 0.000 0.979 248 V CA 0.734 63.060 62.300 0.045 0.000 1.161 248 V CB -1.243 30.608 31.823 0.047 0.000 0.915 248 V HN 0.497 nan 8.190 nan 0.000 0.467 249 K N 4.947 125.367 120.400 0.033 0.000 2.230 249 K HA 0.430 4.750 4.320 0.000 0.000 0.253 249 K C -0.225 176.389 176.600 0.024 0.000 1.008 249 K CA -0.324 55.978 56.287 0.026 0.000 0.910 249 K CB 0.691 33.206 32.500 0.024 0.000 0.994 249 K HN 0.582 nan 8.250 nan 0.000 0.495 250 K N 0.426 120.837 120.400 0.019 0.000 2.508 250 K HA 0.190 4.510 4.320 0.000 0.000 0.260 250 K C -0.838 175.770 176.600 0.013 0.000 0.949 250 K CA -0.752 55.544 56.287 0.015 0.000 0.834 250 K CB 2.017 34.523 32.500 0.010 0.000 1.365 250 K HN 0.691 nan 8.250 nan 0.000 0.437 251 T N -1.161 113.401 114.554 0.012 0.000 2.913 251 T HA 0.083 4.433 4.350 0.000 0.000 0.297 251 T C 0.993 175.698 174.700 0.007 0.000 1.029 251 T CA -0.401 61.706 62.100 0.011 0.000 1.104 251 T CB 1.169 70.045 68.868 0.012 0.000 0.964 251 T HN 0.577 nan 8.240 nan 0.000 0.532 252 E N 1.228 121.432 120.200 0.007 0.000 2.150 252 E HA 0.013 4.363 4.350 0.000 0.000 0.193 252 E C 0.631 177.233 176.600 0.004 0.000 0.985 252 E CA 0.800 57.203 56.400 0.005 0.000 0.814 252 E CB -0.335 29.368 29.700 0.005 0.000 0.752 252 E HN 0.811 nan 8.360 nan 0.000 0.466 253 T N 1.446 116.003 114.554 0.005 0.000 2.884 253 T HA 0.043 4.393 4.350 0.000 0.000 0.298 253 T C -0.187 174.514 174.700 0.002 0.000 0.998 253 T CA -0.563 61.539 62.100 0.004 0.000 1.124 253 T CB 0.831 69.702 68.868 0.005 0.000 0.931 253 T HN 0.002 nan 8.240 nan 0.000 0.531 254 D N 1.669 122.069 120.400 0.000 0.000 2.533 254 D HA 0.328 4.968 4.640 0.000 0.000 0.236 254 D C -0.344 175.954 176.300 -0.004 0.000 1.137 254 D CA 0.500 54.498 54.000 -0.002 0.000 0.867 254 D CB 0.270 41.068 40.800 -0.003 0.000 1.170 254 D HN 0.758 nan 8.370 nan 0.000 0.474 255 A N 3.351 126.166 122.820 -0.008 0.000 2.572 255 A HA 0.668 4.988 4.320 0.000 0.000 0.295 255 A C -1.028 176.541 177.584 -0.026 0.000 1.072 255 A CA -0.818 51.212 52.037 -0.012 0.000 0.691 255 A CB 1.679 20.676 19.000 -0.005 0.000 1.291 255 A HN 0.485 nan 8.150 nan 0.000 0.404 256 K N 2.273 122.652 120.400 -0.036 0.000 2.565 256 K HA 0.514 4.834 4.320 0.000 0.000 0.251 256 K C -1.449 175.095 176.600 -0.092 0.000 0.956 256 K CA -0.562 55.688 56.287 -0.062 0.000 0.809 256 K CB 1.246 33.717 32.500 -0.049 0.000 1.267 256 K HN 0.711 nan 8.250 nan 0.000 0.438 257 I N 3.420 123.889 120.570 -0.169 0.000 2.634 257 I HA 0.039 4.209 4.170 0.000 0.000 0.284 257 I C -0.120 175.878 176.117 -0.199 0.000 1.124 257 I CA -0.222 60.910 61.300 -0.282 0.000 1.417 257 I CB 0.492 38.121 38.000 -0.618 0.000 1.396 257 I HN 0.464 nan 8.210 nan 0.000 0.571 258 N N 7.462 126.086 118.700 -0.127 0.000 2.569 258 N HA 0.336 5.076 4.740 0.000 0.000 0.254 258 N C -0.683 174.823 175.510 -0.008 0.000 1.004 258 N CA -0.597 52.421 53.050 -0.054 0.000 0.904 258 N CB 1.655 40.136 38.487 -0.011 0.000 1.165 258 N HN 0.315 nan 8.380 nan 0.000 0.513 259 I N 1.840 122.399 120.570 -0.017 0.000 2.556 259 I HA 0.067 4.237 4.170 0.000 0.000 0.284 259 I C 1.384 177.534 176.117 0.056 0.000 1.114 259 I CA 0.299 61.632 61.300 0.055 0.000 1.418 259 I CB 0.075 38.096 38.000 0.035 0.000 1.394 259 I HN 0.472 nan 8.210 nan 0.000 0.552 260 T N 0.209 114.811 114.554 0.079 0.000 3.111 260 T HA 0.240 4.590 4.350 0.000 0.000 0.284 260 T C 0.247 174.975 174.700 0.047 0.000 0.983 260 T CA -0.284 61.847 62.100 0.053 0.000 0.900 260 T CB 0.007 68.905 68.868 0.051 0.000 1.132 260 T HN 0.665 nan 8.240 nan 0.000 0.531 261 S N -0.262 115.472 115.700 0.056 0.000 2.579 261 S HA 0.447 4.917 4.470 0.000 0.000 0.290 261 S C -2.957 171.672 174.600 0.049 0.000 1.123 261 S CA -0.947 57.279 58.200 0.042 0.000 0.894 261 S CB 1.628 64.847 63.200 0.033 0.000 1.095 261 S HN -0.180 nan 8.310 nan 0.000 0.450 262 P HA -0.261 nan 4.420 nan 0.000 0.219 262 P C 1.205 178.529 177.300 0.039 0.000 1.158 262 P CA 2.229 65.350 63.100 0.035 0.000 0.895 262 P CB -0.170 31.544 31.700 0.024 0.000 0.792 263 D N -0.631 119.786 120.400 0.028 0.000 2.228 263 D HA -0.228 4.412 4.640 0.000 0.000 0.203 263 D C 1.599 177.915 176.300 0.027 0.000 0.988 263 D CA 1.142 55.153 54.000 0.018 0.000 0.864 263 D CB -0.906 39.894 40.800 0.001 0.000 0.928 263 D HN 0.360 nan 8.370 nan 0.000 0.469 264 Q N 0.305 120.142 119.800 0.061 0.000 2.124 264 Q HA -0.049 4.291 4.340 0.000 0.000 0.202 264 Q C 2.745 178.880 176.000 0.225 0.000 0.977 264 Q CA 0.634 56.515 55.803 0.130 0.000 0.850 264 Q CB -0.179 28.703 28.738 0.241 0.000 0.901 264 Q HN 0.416 nan 8.270 nan 0.000 0.429 265 L N -0.181 121.135 121.223 0.156 0.000 2.127 265 L HA -0.199 4.141 4.340 0.000 0.000 0.211 265 L C 2.374 179.317 176.870 0.121 0.000 1.089 265 L CA 0.771 55.693 54.840 0.136 0.000 0.757 265 L CB -0.314 41.790 42.059 0.076 0.000 0.899 265 L HN 0.313 nan 8.230 nan 0.000 0.434 266 M N -0.910 118.739 119.600 0.082 0.000 2.447 266 M HA -0.038 4.442 4.480 0.000 0.000 0.266 266 M C 2.699 179.024 176.300 0.041 0.000 1.120 266 M CA 1.516 56.848 55.300 0.054 0.000 1.166 266 M CB -0.743 31.874 32.600 0.028 0.000 1.349 266 M HN 0.321 nan 8.290 nan 0.000 0.463 267 S N -0.027 115.673 115.700 -0.000 0.000 2.382 267 S HA -0.100 4.370 4.470 0.000 0.000 0.228 267 S C 1.991 176.533 174.600 -0.096 0.000 1.027 267 S CA 1.046 59.194 58.200 -0.087 0.000 0.991 267 S CB -1.051 62.033 63.200 -0.192 0.000 0.823 267 S HN 0.364 nan 8.310 nan 0.000 0.469 268 F N 1.055 121.011 119.950 0.011 0.000 2.206 268 F HA 0.125 4.652 4.527 0.000 0.000 0.298 268 F C 2.023 177.833 175.800 0.017 0.000 1.090 268 F CA 0.490 58.498 58.000 0.013 0.000 1.323 268 F CB -0.261 38.746 39.000 0.011 0.000 1.028 268 F HN 0.182 nan 8.300 nan 0.000 0.492 269 L N -0.021 121.322 121.223 0.201 0.000 2.141 269 L HA -0.165 4.175 4.340 0.000 0.000 0.209 269 L C 2.067 178.995 176.870 0.096 0.000 1.094 269 L CA 1.644 56.559 54.840 0.125 0.000 0.763 269 L CB -0.854 41.258 42.059 0.088 0.000 0.908 269 L HN 0.108 nan 8.230 nan 0.000 0.437 270 E N -1.172 119.072 120.200 0.073 0.000 2.152 270 E HA -0.252 4.098 4.350 0.000 0.000 0.192 270 E C 2.084 178.713 176.600 0.048 0.000 0.983 270 E CA 0.645 57.076 56.400 0.052 0.000 0.818 270 E CB 0.012 29.727 29.700 0.024 0.000 0.758 270 E HN 0.359 nan 8.360 nan 0.000 0.467 271 Q N 1.469 121.296 119.800 0.045 0.000 2.050 271 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 271 Q C 1.590 177.630 176.000 0.067 0.000 0.980 271 Q CA 1.724 57.552 55.803 0.040 0.000 0.840 271 Q CB 0.031 28.795 28.738 0.044 0.000 0.898 271 Q HN 0.282 nan 8.270 nan 0.000 0.424 272 E N -0.002 120.256 120.200 0.097 0.000 2.150 272 E HA -0.171 4.179 4.350 0.000 0.000 0.193 272 E C 1.984 178.639 176.600 0.092 0.000 0.985 272 E CA 0.969 57.423 56.400 0.091 0.000 0.814 272 E CB -0.067 29.691 29.700 0.096 0.000 0.752 272 E HN 0.524 nan 8.360 nan 0.000 0.466 273 E N 1.212 121.474 120.200 0.105 0.000 2.058 273 E HA -0.214 4.136 4.350 0.000 0.000 0.194 273 E C 2.098 178.757 176.600 0.099 0.000 0.997 273 E CA 0.938 57.431 56.400 0.155 0.000 0.801 273 E CB -0.061 29.742 29.700 0.172 0.000 0.746 273 E HN 0.115 nan 8.360 nan 0.000 0.450 274 K N 0.651 121.076 120.400 0.041 0.000 2.009 274 K HA -0.171 4.149 4.320 0.000 0.000 0.210 274 K C 2.294 178.872 176.600 -0.036 0.000 1.049 274 K CA 1.472 57.744 56.287 -0.025 0.000 0.929 274 K CB -0.075 32.416 32.500 -0.014 0.000 0.714 274 K HN 0.057 nan 8.250 nan 0.000 0.440 275 M N 0.454 120.058 119.600 0.007 0.000 2.088 275 M HA -0.265 4.215 4.480 0.000 0.000 0.256 275 M C 2.249 178.555 176.300 0.009 0.000 1.071 275 M CA 1.537 56.846 55.300 0.014 0.000 1.097 275 M CB -0.551 32.072 32.600 0.039 0.000 1.315 275 M HN 0.130 nan 8.290 nan 0.000 0.406 276 L N 0.404 121.649 121.223 0.038 0.000 2.012 276 L HA -0.193 4.147 4.340 0.000 0.000 0.210 276 L C 2.482 179.343 176.870 -0.016 0.000 1.073 276 L CA 1.887 56.766 54.840 0.064 0.000 0.748 276 L CB -0.897 41.258 42.059 0.159 0.000 0.891 276 L HN 0.289 nan 8.230 nan 0.000 0.431 277 K N -0.806 119.481 120.400 -0.187 0.000 2.209 277 K HA -0.175 4.145 4.320 0.000 0.000 0.204 277 K C 1.511 177.930 176.600 -0.303 0.000 1.048 277 K CA 1.383 57.330 56.287 -0.566 0.000 0.940 277 K CB 0.001 31.922 32.500 -0.965 0.000 0.729 277 K HN 0.307 nan 8.250 nan 0.000 0.451 278 D N 0.599 120.894 120.400 -0.175 0.000 2.149 278 D HA -0.123 4.517 4.640 0.000 0.000 0.201 278 D C 1.917 178.166 176.300 -0.085 0.000 0.972 278 D CA 1.136 55.050 54.000 -0.142 0.000 0.835 278 D CB -0.014 40.734 40.800 -0.086 0.000 0.966 278 D HN 0.334 nan 8.370 nan 0.000 0.476 279 M N 0.189 119.780 119.600 -0.015 0.000 2.099 279 M HA -0.109 4.371 4.480 0.000 0.000 0.262 279 M C 2.313 178.611 176.300 -0.004 0.000 1.067 279 M CA 0.899 56.229 55.300 0.049 0.000 1.124 279 M CB -0.213 32.410 32.600 0.039 0.000 1.353 279 M HN -0.127 nan 8.290 nan 0.000 0.410 280 V N 0.447 120.317 119.914 -0.073 0.000 2.490 280 V HA -0.245 3.875 4.120 0.000 0.000 0.250 280 V C 1.742 177.658 176.094 -0.296 0.000 1.061 280 V CA 1.643 63.851 62.300 -0.152 0.000 1.064 280 V CB -0.813 30.942 31.823 -0.115 0.000 0.670 280 V HN 0.390 nan 8.190 nan 0.000 0.461 281 D N -1.062 119.179 120.400 -0.266 0.000 2.117 281 D HA -0.142 4.498 4.640 0.000 0.000 0.198 281 D C 2.161 178.341 176.300 -0.199 0.000 0.982 281 D CA 1.142 54.972 54.000 -0.282 0.000 0.828 281 D CB -0.269 40.394 40.800 -0.229 0.000 0.967 281 D HN 0.445 nan 8.370 nan 0.000 0.464 282 H N 0.323 119.320 119.070 -0.121 0.000 2.387 282 H HA -0.008 4.548 4.556 0.000 0.000 0.299 282 H C 2.331 177.605 175.328 -0.090 0.000 1.090 282 H CA 0.669 56.667 56.048 -0.083 0.000 1.332 282 H CB -0.048 29.678 29.762 -0.060 0.000 1.386 282 H HN 0.230 nan 8.280 nan 0.000 0.516 283 I N -0.046 120.530 120.570 0.009 0.000 2.439 283 I HA -0.152 4.018 4.170 0.000 0.000 0.251 283 I C 2.630 178.694 176.117 -0.088 0.000 1.139 283 I CA 0.789 62.064 61.300 -0.041 0.000 1.438 283 I CB -0.137 37.824 38.000 -0.065 0.000 1.085 283 I HN 0.129 nan 8.210 nan 0.000 0.427 284 A N 0.057 122.766 122.820 -0.185 0.000 1.930 284 A HA -0.150 4.170 4.320 0.000 0.000 0.215 284 A C 2.115 179.658 177.584 -0.068 0.000 1.176 284 A CA 0.794 52.716 52.037 -0.191 0.000 0.632 284 A CB -0.438 18.278 19.000 -0.473 0.000 0.819 284 A HN 0.393 nan 8.150 nan 0.000 0.445 285 Q N -0.005 119.763 119.800 -0.053 0.000 2.561 285 Q HA -0.091 4.250 4.340 0.000 0.000 0.217 285 Q C 1.525 177.533 176.000 0.013 0.000 0.980 285 Q CA 1.375 57.175 55.803 -0.006 0.000 0.927 285 Q CB -0.299 28.437 28.738 -0.004 0.000 0.980 285 Q HN 0.881 nan 8.270 nan 0.000 0.525 286 T N -5.818 108.741 114.554 0.009 0.000 3.022 286 T HA 0.308 4.658 4.350 0.000 0.000 0.250 286 T C 1.335 176.046 174.700 0.018 0.000 1.060 286 T CA 0.376 62.486 62.100 0.017 0.000 1.013 286 T CB 0.823 69.701 68.868 0.017 0.000 0.982 286 T HN 0.304 nan 8.240 nan 0.000 0.508 287 G N 1.437 110.246 108.800 0.015 0.000 2.157 287 G HA2 0.000 3.960 3.960 0.000 0.000 0.239 287 G HA3 0.000 3.960 3.960 0.000 0.000 0.239 287 G C 0.256 175.170 174.900 0.025 0.000 0.982 287 G CA -0.216 44.899 45.100 0.024 0.000 0.650 287 G HN 1.161 nan 8.290 nan 0.000 0.527 288 A N 0.443 123.270 122.820 0.013 0.000 2.491 288 A HA 0.555 4.875 4.320 0.000 0.000 0.261 288 A C 1.102 178.687 177.584 0.002 0.000 1.101 288 A CA 0.808 52.852 52.037 0.012 0.000 0.772 288 A CB 0.040 19.041 19.000 0.001 0.000 1.043 288 A HN 1.001 nan 8.150 nan 0.000 0.501 289 N N 1.220 119.927 118.700 0.011 0.000 2.236 289 N HA 0.217 4.957 4.740 0.000 0.000 0.196 289 N C -0.607 174.885 175.510 -0.029 0.000 1.114 289 N CA 0.057 53.108 53.050 0.003 0.000 0.859 289 N CB 0.593 39.093 38.487 0.021 0.000 0.982 289 N HN 0.218 nan 8.380 nan 0.000 0.493 290 V N 0.545 120.431 119.914 -0.046 0.000 2.655 290 V HA 0.433 4.553 4.120 0.000 0.000 0.301 290 V C -1.122 174.882 176.094 -0.149 0.000 1.082 290 V CA -0.908 61.318 62.300 -0.124 0.000 0.899 290 V CB 2.270 34.035 31.823 -0.097 0.000 1.014 290 V HN -0.093 nan 8.190 nan 0.000 0.429 291 V N 4.740 124.502 119.914 -0.254 0.000 2.588 291 V HA 0.592 4.712 4.120 0.000 0.000 0.304 291 V C -0.997 174.899 176.094 -0.329 0.000 1.042 291 V CA -0.598 61.593 62.300 -0.182 0.000 0.877 291 V CB 1.954 33.720 31.823 -0.095 0.000 0.996 291 V HN 0.679 nan 8.190 nan 0.000 0.425 292 F N 3.112 123.062 119.950 0.001 0.000 2.426 292 F HA 0.654 5.181 4.527 0.000 0.000 0.348 292 F C -0.006 175.794 175.800 0.000 0.000 1.124 292 F CA -0.785 57.215 58.000 -0.000 0.000 1.008 292 F CB 2.035 41.031 39.000 -0.007 0.000 1.139 292 F HN 0.222 nan 8.300 nan 0.000 0.452 293 V N 4.168 124.170 119.914 0.146 0.000 2.384 293 V HA 0.198 4.318 4.120 0.000 0.000 0.287 293 V C 0.671 176.817 176.094 0.086 0.000 1.020 293 V CA -0.602 61.752 62.300 0.091 0.000 0.850 293 V CB 1.450 33.303 31.823 0.051 0.000 0.987 293 V HN 0.870 nan 8.190 nan 0.000 0.436 294 Q N 3.320 123.159 119.800 0.066 0.000 2.084 294 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 294 Q C 1.195 177.218 176.000 0.038 0.000 0.978 294 Q CA 1.332 57.163 55.803 0.047 0.000 0.844 294 Q CB 0.301 29.057 28.738 0.031 0.000 0.898 294 Q HN 0.650 nan 8.270 nan 0.000 0.426 295 K N -0.561 119.860 120.400 0.035 0.000 2.836 295 K HA 0.335 4.655 4.320 0.000 0.000 0.300 295 K C 0.372 176.992 176.600 0.034 0.000 1.004 295 K CA 0.110 56.414 56.287 0.029 0.000 1.140 295 K CB -0.491 32.023 32.500 0.025 0.000 1.458 295 K HN 0.160 nan 8.250 nan 0.000 0.550 296 G N 0.089 108.908 108.800 0.031 0.000 2.547 296 G HA2 0.576 4.536 3.960 0.000 0.000 0.291 296 G HA3 0.576 4.536 3.960 0.000 0.000 0.291 296 G C -0.558 174.365 174.900 0.038 0.000 1.211 296 G CA -0.649 44.472 45.100 0.034 0.000 0.950 296 G HN 0.329 nan 8.290 nan 0.000 0.504 297 I N 0.275 120.870 120.570 0.043 0.000 2.468 297 I HA 0.153 4.323 4.170 0.000 0.000 0.285 297 I C -0.598 175.555 176.117 0.059 0.000 1.039 297 I CA -0.591 60.740 61.300 0.051 0.000 1.074 297 I CB 2.087 40.118 38.000 0.052 0.000 1.228 297 I HN 0.449 nan 8.210 nan 0.000 0.436 298 D N 3.821 124.260 120.400 0.065 0.000 2.370 298 D HA -0.073 4.567 4.640 0.000 0.000 0.235 298 D C 0.990 177.339 176.300 0.082 0.000 1.228 298 D CA 0.550 54.591 54.000 0.069 0.000 0.884 298 D CB 0.929 41.774 40.800 0.076 0.000 1.201 298 D HN 0.475 nan 8.370 nan 0.000 0.456 299 D N 0.558 121.002 120.400 0.074 0.000 2.144 299 D HA -0.104 4.536 4.640 0.000 0.000 0.200 299 D C 2.040 178.398 176.300 0.096 0.000 0.978 299 D CA 0.736 54.787 54.000 0.085 0.000 0.833 299 D CB 0.099 40.933 40.800 0.056 0.000 0.961 299 D HN 0.354 nan 8.370 nan 0.000 0.470 300 L N 0.771 122.043 121.223 0.080 0.000 2.044 300 L HA -0.100 4.240 4.340 0.000 0.000 0.205 300 L C 2.617 179.576 176.870 0.149 0.000 1.075 300 L CA 0.820 55.693 54.840 0.056 0.000 0.747 300 L CB -0.317 41.803 42.059 0.102 0.000 0.903 300 L HN -0.053 nan 8.230 nan 0.000 0.435 301 A N -0.499 122.450 122.820 0.215 0.000 1.948 301 A HA -0.306 4.015 4.320 0.000 0.000 0.220 301 A C 2.154 179.839 177.584 0.168 0.000 1.177 301 A CA 1.861 54.043 52.037 0.242 0.000 0.636 301 A CB -0.503 18.585 19.000 0.146 0.000 0.815 301 A HN 0.523 nan 8.150 nan 0.000 0.449 302 Q N -1.807 118.064 119.800 0.119 0.000 2.079 302 Q HA -0.184 4.156 4.340 0.000 0.000 0.200 302 Q C 2.194 178.147 176.000 -0.080 0.000 0.974 302 Q CA 1.346 57.194 55.803 0.076 0.000 0.840 302 Q CB -0.315 28.539 28.738 0.193 0.000 0.898 302 Q HN 0.915 nan 8.270 nan 0.000 0.430 303 H N -0.265 118.705 119.070 -0.165 0.000 2.321 303 H HA -0.156 4.400 4.556 0.000 0.000 0.300 303 H C 1.567 176.744 175.328 -0.252 0.000 1.087 303 H CA 1.624 57.473 56.048 -0.331 0.000 1.319 303 H CB 0.035 29.605 29.762 -0.319 0.000 1.379 303 H HN 0.258 nan 8.280 nan 0.000 0.501 304 Y N 0.899 121.244 120.300 0.074 0.000 2.114 304 Y HA -0.191 4.359 4.550 0.000 0.000 0.284 304 Y C 3.133 179.136 175.900 0.173 0.000 1.143 304 Y CA 1.050 59.240 58.100 0.151 0.000 1.135 304 Y CB -0.877 37.722 38.460 0.232 0.000 0.980 304 Y HN 0.104 nan 8.280 nan 0.000 0.499 305 L N -0.746 120.596 121.223 0.199 0.000 2.089 305 L HA -0.343 3.997 4.340 0.000 0.000 0.213 305 L C 2.554 179.437 176.870 0.021 0.000 1.079 305 L CA 1.307 56.192 54.840 0.076 0.000 0.758 305 L CB -0.680 41.381 42.059 0.004 0.000 0.891 305 L HN 0.311 nan 8.230 nan 0.000 0.433 306 A N -0.467 122.265 122.820 -0.146 0.000 1.897 306 A HA -0.198 4.122 4.320 0.000 0.000 0.215 306 A C 2.291 179.770 177.584 -0.175 0.000 1.181 306 A CA 1.485 53.375 52.037 -0.245 0.000 0.620 306 A CB -0.283 18.359 19.000 -0.597 0.000 0.821 306 A HN 0.299 nan 8.150 nan 0.000 0.443 307 K N -1.265 119.003 120.400 -0.219 0.000 2.032 307 K HA -0.161 4.159 4.320 0.000 0.000 0.209 307 K C 1.584 178.113 176.600 -0.119 0.000 1.048 307 K CA 1.783 57.944 56.287 -0.208 0.000 0.927 307 K CB -0.391 31.945 32.500 -0.273 0.000 0.712 307 K HN 0.610 nan 8.250 nan 0.000 0.441 308 Y N 0.149 120.409 120.300 -0.067 0.000 2.639 308 Y HA -0.048 4.502 4.550 0.000 0.000 0.297 308 Y C 1.509 177.384 175.900 -0.042 0.000 1.151 308 Y CA 0.932 59.010 58.100 -0.036 0.000 1.335 308 Y CB -0.160 38.289 38.460 -0.018 0.000 0.994 308 Y HN 0.323 nan 8.280 nan 0.000 0.548 309 G N 0.482 109.323 108.800 0.069 0.000 2.143 309 G HA2 -0.297 3.663 3.960 0.000 0.000 0.248 309 G HA3 -0.297 3.663 3.960 0.000 0.000 0.248 309 G C 0.070 174.986 174.900 0.026 0.000 0.991 309 G CA 0.072 45.188 45.100 0.026 0.000 0.689 309 G HN 0.331 nan 8.290 nan 0.000 0.522 310 I N 0.554 121.143 120.570 0.032 0.000 2.428 310 I HA 0.420 4.590 4.170 0.000 0.000 0.289 310 I C 0.875 176.970 176.117 -0.037 0.000 1.019 310 I CA -0.576 60.721 61.300 -0.006 0.000 1.351 310 I CB 1.572 39.561 38.000 -0.018 0.000 1.412 310 I HN 0.248 nan 8.210 nan 0.000 0.513 311 M N 6.755 126.316 119.600 -0.064 0.000 2.063 311 M HA 0.594 5.074 4.480 0.000 0.000 0.348 311 M C -0.820 175.382 176.300 -0.162 0.000 1.180 311 M CA -0.205 55.041 55.300 -0.091 0.000 1.059 311 M CB 0.663 33.208 32.600 -0.091 0.000 1.544 311 M HN 0.712 nan 8.290 nan 0.000 0.447 312 A N 4.950 127.693 122.820 -0.128 0.000 2.355 312 A HA 0.852 5.172 4.320 0.000 0.000 0.324 312 A C -1.289 176.216 177.584 -0.132 0.000 1.117 312 A CA -0.662 51.281 52.037 -0.156 0.000 0.785 312 A CB 1.661 20.614 19.000 -0.077 0.000 1.254 312 A HN 0.660 nan 8.150 nan 0.000 0.453 313 V N 1.981 121.798 119.914 -0.161 0.000 2.789 313 V HA 0.669 4.789 4.120 0.000 0.000 0.311 313 V C 0.000 176.107 176.094 0.022 0.000 1.073 313 V CA -0.753 61.518 62.300 -0.049 0.000 0.921 313 V CB 1.807 33.619 31.823 -0.017 0.000 1.009 313 V HN 1.169 nan 8.190 nan 0.000 0.426 314 R N 2.159 122.688 120.500 0.048 0.000 2.923 314 R HA 0.852 5.192 4.340 0.000 0.000 0.252 314 R C -0.390 175.947 176.300 0.063 0.000 1.130 314 R CA -1.084 55.049 56.100 0.055 0.000 1.043 314 R CB 0.668 30.994 30.300 0.043 0.000 1.205 314 R HN 0.337 nan 8.270 nan 0.000 0.495 315 R N -0.442 120.090 120.500 0.053 0.000 3.188 315 R HA -0.113 4.227 4.340 0.000 0.000 0.247 315 R C -1.067 175.264 176.300 0.051 0.000 0.918 315 R CA 0.692 56.819 56.100 0.045 0.000 0.629 315 R CB -1.833 28.488 30.300 0.035 0.000 1.087 315 R HN 0.423 nan 8.270 nan 0.000 0.462 316 V N 1.249 121.202 119.914 0.065 0.000 2.509 316 V HA 0.159 4.279 4.120 0.000 0.000 0.284 316 V C 1.050 177.157 176.094 0.022 0.000 1.047 316 V CA -0.628 61.708 62.300 0.060 0.000 0.952 316 V CB 1.685 33.570 31.823 0.105 0.000 0.988 316 V HN 0.253 nan 8.190 nan 0.000 0.469 317 K N 3.222 123.623 120.400 0.001 0.000 2.484 317 K HA -0.008 4.313 4.320 0.000 0.000 0.280 317 K C 1.271 177.859 176.600 -0.021 0.000 1.013 317 K CA 0.073 56.353 56.287 -0.011 0.000 1.029 317 K CB 0.537 33.025 32.500 -0.020 0.000 0.902 317 K HN 0.615 nan 8.250 nan 0.000 0.481 318 K N 2.127 122.519 120.400 -0.014 0.000 2.127 318 K HA -0.256 4.064 4.320 0.000 0.000 0.208 318 K C 1.737 178.319 176.600 -0.030 0.000 1.047 318 K CA 2.279 58.556 56.287 -0.017 0.000 0.927 318 K CB -0.015 32.478 32.500 -0.011 0.000 0.716 318 K HN 0.686 nan 8.250 nan 0.000 0.450 319 S N 0.119 115.800 115.700 -0.032 0.000 2.402 319 S HA -0.132 4.338 4.470 0.000 0.000 0.229 319 S C 1.490 176.053 174.600 -0.062 0.000 1.021 319 S CA 1.297 59.473 58.200 -0.040 0.000 0.974 319 S CB -0.163 63.017 63.200 -0.032 0.000 0.800 319 S HN 0.310 nan 8.310 nan 0.000 0.484 320 D N 1.177 121.533 120.400 -0.074 0.000 2.137 320 D HA 0.088 4.728 4.640 0.000 0.000 0.202 320 D C 2.050 178.261 176.300 -0.148 0.000 0.970 320 D CA 0.809 54.738 54.000 -0.117 0.000 0.837 320 D CB -0.228 40.501 40.800 -0.119 0.000 0.981 320 D HN 0.240 nan 8.370 nan 0.000 0.475 321 M N 0.744 120.279 119.600 -0.108 0.000 2.073 321 M HA -0.162 4.318 4.480 0.000 0.000 0.258 321 M C 1.983 178.226 176.300 -0.095 0.000 1.070 321 M CA 1.486 56.726 55.300 -0.099 0.000 1.103 321 M CB -1.106 31.468 32.600 -0.042 0.000 1.321 321 M HN 0.098 nan 8.290 nan 0.000 0.405 322 E N -0.176 119.982 120.200 -0.071 0.000 2.153 322 E HA -0.178 4.172 4.350 0.000 0.000 0.194 322 E C 2.017 178.572 176.600 -0.075 0.000 0.988 322 E CA 1.028 57.392 56.400 -0.060 0.000 0.811 322 E CB -0.122 29.552 29.700 -0.045 0.000 0.746 322 E HN 0.514 nan 8.360 nan 0.000 0.466 323 K N 0.322 120.663 120.400 -0.098 0.000 2.217 323 K HA -0.048 4.273 4.320 0.000 0.000 0.202 323 K C 2.043 178.565 176.600 -0.129 0.000 1.051 323 K CA 0.613 56.835 56.287 -0.108 0.000 0.952 323 K CB 0.075 32.501 32.500 -0.123 0.000 0.736 323 K HN 0.112 nan 8.250 nan 0.000 0.453 324 L N 0.219 121.342 121.223 -0.167 0.000 2.095 324 L HA -0.084 4.256 4.340 0.000 0.000 0.204 324 L C 2.523 179.328 176.870 -0.109 0.000 1.080 324 L CA 0.798 55.520 54.840 -0.197 0.000 0.759 324 L CB -0.443 41.414 42.059 -0.336 0.000 0.914 324 L HN 0.148 nan 8.230 nan 0.000 0.439 325 A N 0.260 123.031 122.820 -0.082 0.000 1.883 325 A HA -0.239 4.081 4.320 0.000 0.000 0.217 325 A C 2.308 179.871 177.584 -0.034 0.000 1.186 325 A CA 1.812 53.825 52.037 -0.042 0.000 0.624 325 A CB -0.353 18.627 19.000 -0.033 0.000 0.822 325 A HN 0.307 nan 8.150 nan 0.000 0.444 326 K N -0.714 119.659 120.400 -0.045 0.000 2.217 326 K HA 0.096 4.416 4.320 0.000 0.000 0.202 326 K C 2.171 178.750 176.600 -0.035 0.000 1.051 326 K CA 0.821 57.087 56.287 -0.035 0.000 0.952 326 K CB -0.167 32.309 32.500 -0.040 0.000 0.736 326 K HN 0.452 nan 8.250 nan 0.000 0.453 327 A N 0.966 123.755 122.820 -0.053 0.000 1.930 327 A HA -0.096 4.224 4.320 0.000 0.000 0.215 327 A C 2.176 179.743 177.584 -0.029 0.000 1.176 327 A CA 1.800 53.806 52.037 -0.050 0.000 0.632 327 A CB -0.459 18.492 19.000 -0.081 0.000 0.819 327 A HN 0.400 nan 8.150 nan 0.000 0.445 328 T N -5.606 108.933 114.554 -0.025 0.000 3.023 328 T HA 0.417 4.767 4.350 0.000 0.000 0.249 328 T C 1.440 176.163 174.700 0.039 0.000 1.050 328 T CA 1.245 63.349 62.100 0.006 0.000 1.088 328 T CB 0.305 69.176 68.868 0.005 0.000 0.946 328 T HN 1.650 nan 8.240 nan 0.000 0.480 329 G N 1.363 110.176 108.800 0.022 0.000 2.159 329 G HA2 0.064 4.024 3.960 0.000 0.000 0.227 329 G HA3 0.064 4.024 3.960 0.000 0.000 0.227 329 G C 0.299 175.217 174.900 0.029 0.000 0.986 329 G CA -0.053 45.064 45.100 0.029 0.000 0.651 329 G HN 1.098 nan 8.290 nan 0.000 0.523 330 A N -0.113 122.724 122.820 0.029 0.000 2.346 330 A HA 0.686 5.006 4.320 0.000 0.000 0.252 330 A C 0.475 178.070 177.584 0.018 0.000 1.089 330 A CA 0.359 52.415 52.037 0.033 0.000 0.797 330 A CB 0.446 19.473 19.000 0.045 0.000 1.047 330 A HN 0.398 nan 8.150 nan 0.000 0.494 331 K N 1.056 121.467 120.400 0.019 0.000 2.323 331 K HA 0.472 4.792 4.320 0.000 0.000 0.259 331 K C -0.926 175.680 176.600 0.011 0.000 0.947 331 K CA -0.257 56.036 56.287 0.010 0.000 0.819 331 K CB 1.816 34.320 32.500 0.007 0.000 1.109 331 K HN 0.619 nan 8.250 nan 0.000 0.429 332 I N 2.750 123.323 120.570 0.005 0.000 2.692 332 I HA 0.014 4.184 4.170 0.000 0.000 0.284 332 I C -0.060 176.059 176.117 0.003 0.000 1.159 332 I CA -0.132 61.173 61.300 0.007 0.000 1.423 332 I CB 0.636 38.636 38.000 0.001 0.000 1.380 332 I HN 0.197 nan 8.210 nan 0.000 0.580 333 V N 5.049 124.966 119.914 0.005 0.000 2.735 333 V HA 0.236 4.357 4.120 0.000 0.000 0.310 333 V C 0.421 176.511 176.094 -0.006 0.000 1.061 333 V CA -0.460 61.837 62.300 -0.005 0.000 0.913 333 V CB 1.803 33.620 31.823 -0.011 0.000 1.005 333 V HN 0.828 nan 8.190 nan 0.000 0.428 334 T N 1.404 115.950 114.554 -0.013 0.000 3.040 334 T HA 0.104 4.454 4.350 0.000 0.000 0.252 334 T C 0.657 175.345 174.700 -0.020 0.000 1.064 334 T CA 0.564 62.657 62.100 -0.012 0.000 1.110 334 T CB -0.093 68.768 68.868 -0.011 0.000 0.921 334 T HN 0.523 nan 8.240 nan 0.000 0.480 335 N N 1.612 120.291 118.700 -0.035 0.000 2.442 335 N HA 0.180 4.920 4.740 0.000 0.000 0.274 335 N C 1.142 176.599 175.510 -0.088 0.000 1.002 335 N CA -0.158 52.859 53.050 -0.055 0.000 0.910 335 N CB 2.065 40.516 38.487 -0.061 0.000 1.244 335 N HN -0.028 nan 8.380 nan 0.000 0.492 336 V N 2.883 122.743 119.914 -0.090 0.000 2.490 336 V HA -0.165 3.955 4.120 0.000 0.000 0.250 336 V C 1.982 177.882 176.094 -0.323 0.000 1.061 336 V CA 1.334 63.562 62.300 -0.120 0.000 1.064 336 V CB -0.590 31.207 31.823 -0.044 0.000 0.670 336 V HN 0.532 nan 8.190 nan 0.000 0.461 337 K N 0.537 120.670 120.400 -0.444 0.000 2.286 337 K HA -0.183 4.137 4.320 0.000 0.000 0.203 337 K C 1.227 177.534 176.600 -0.488 0.000 1.045 337 K CA 1.960 57.762 56.287 -0.808 0.000 0.935 337 K CB -0.233 32.045 32.500 -0.370 0.000 0.737 337 K HN 0.544 nan 8.250 nan 0.000 0.460 338 D N -0.362 119.887 120.400 -0.252 0.000 2.395 338 D HA 0.049 4.689 4.640 0.000 0.000 0.213 338 D C -0.650 175.595 176.300 -0.093 0.000 1.110 338 D CA -0.210 53.709 54.000 -0.135 0.000 0.835 338 D CB 0.309 41.058 40.800 -0.085 0.000 0.965 338 D HN -0.037 nan 8.370 nan 0.000 0.505 339 L N 1.673 122.832 121.223 -0.106 0.000 2.453 339 L HA 0.306 4.646 4.340 0.000 0.000 0.272 339 L C 0.392 177.250 176.870 -0.020 0.000 1.182 339 L CA 0.553 55.364 54.840 -0.048 0.000 0.858 339 L CB 0.435 42.472 42.059 -0.036 0.000 1.120 339 L HN 0.072 nan 8.230 nan 0.000 0.474 340 T N 1.363 115.913 114.554 -0.006 0.000 2.864 340 T HA 0.587 4.937 4.350 0.000 0.000 0.289 340 T C -2.268 172.439 174.700 0.012 0.000 1.082 340 T CA -1.618 60.486 62.100 0.006 0.000 1.009 340 T CB 1.622 70.492 68.868 0.003 0.000 1.234 340 T HN 0.385 nan 8.240 nan 0.000 0.526 341 P HA 0.091 nan 4.420 nan 0.000 0.226 341 P C 0.742 178.055 177.300 0.020 0.000 1.153 341 P CA 0.660 63.772 63.100 0.020 0.000 0.777 341 P CB 0.045 31.756 31.700 0.018 0.000 0.794 342 E N -0.835 119.374 120.200 0.015 0.000 2.358 342 E HA -0.082 4.268 4.350 0.000 0.000 0.195 342 E C 1.012 177.622 176.600 0.017 0.000 1.010 342 E CA 0.749 57.157 56.400 0.014 0.000 0.856 342 E CB -0.608 29.097 29.700 0.008 0.000 0.795 342 E HN 0.254 nan 8.360 nan 0.000 0.504 343 D N -0.314 120.096 120.400 0.017 0.000 2.340 343 D HA 0.050 4.690 4.640 0.000 0.000 0.220 343 D C 0.209 176.527 176.300 0.030 0.000 1.039 343 D CA 0.185 54.195 54.000 0.018 0.000 0.866 343 D CB 0.229 41.035 40.800 0.010 0.000 0.913 343 D HN 0.170 nan 8.370 nan 0.000 0.523 344 L N 0.162 121.408 121.223 0.038 0.000 2.421 344 L HA 0.544 4.884 4.340 0.000 0.000 0.263 344 L C 1.133 178.044 176.870 0.069 0.000 1.122 344 L CA -0.655 54.218 54.840 0.055 0.000 0.804 344 L CB 1.202 43.295 42.059 0.057 0.000 1.150 344 L HN -0.105 nan 8.230 nan 0.000 0.457 345 G N -0.293 108.559 108.800 0.087 0.000 2.685 345 G HA2 0.483 4.443 3.960 0.000 0.000 0.298 345 G HA3 0.483 4.443 3.960 0.000 0.000 0.298 345 G C -2.186 172.809 174.900 0.158 0.000 1.277 345 G CA -0.293 44.869 45.100 0.103 0.000 0.986 345 G HN 0.414 nan 8.290 nan 0.000 0.487 346 Y N 0.022 120.341 120.300 0.032 0.000 2.468 346 Y HA 0.696 5.246 4.550 0.000 0.000 0.342 346 Y C -0.291 175.633 175.900 0.040 0.000 1.021 346 Y CA -1.218 56.903 58.100 0.035 0.000 1.079 346 Y CB 2.128 40.602 38.460 0.025 0.000 1.226 346 Y HN 0.797 nan 8.280 nan 0.000 0.460 347 A N 5.068 127.269 122.820 -1.032 0.000 2.429 347 A HA 0.298 4.618 4.320 0.000 0.000 0.289 347 A C 0.350 177.329 177.584 -1.008 0.000 1.043 347 A CA -0.443 51.115 52.037 -0.798 0.000 0.722 347 A CB 0.985 19.820 19.000 -0.276 0.000 1.243 347 A HN 0.966 nan 8.150 nan 0.000 0.415 348 E N 1.226 120.951 120.200 -0.792 0.000 2.331 348 E HA 0.021 4.371 4.350 0.000 0.000 0.199 348 E C -0.392 176.148 176.600 -0.100 0.000 1.008 348 E CA 1.355 57.599 56.400 -0.259 0.000 0.843 348 E CB 0.082 29.776 29.700 -0.009 0.000 0.761 348 E HN 0.513 nan 8.360 nan 0.000 0.507 349 V N 0.173 120.016 119.914 -0.119 0.000 2.871 349 V HA 0.101 4.221 4.120 0.000 0.000 0.283 349 V C -1.281 174.809 176.094 -0.006 0.000 1.422 349 V CA -0.833 61.446 62.300 -0.034 0.000 0.943 349 V CB 2.150 33.969 31.823 -0.006 0.000 1.125 349 V HN -0.157 nan 8.190 nan 0.000 0.440 350 V N 4.436 124.362 119.914 0.021 0.000 2.380 350 V HA 0.613 4.733 4.120 0.000 0.000 0.286 350 V C -0.289 175.851 176.094 0.078 0.000 1.015 350 V CA -0.336 62.009 62.300 0.076 0.000 0.834 350 V CB 1.616 33.490 31.823 0.085 0.000 1.009 350 V HN 0.935 nan 8.190 nan 0.000 0.428 351 E N 3.344 123.613 120.200 0.114 0.000 2.317 351 E HA 0.495 4.845 4.350 0.000 0.000 0.270 351 E C -0.881 175.808 176.600 0.147 0.000 0.885 351 E CA -0.758 55.696 56.400 0.089 0.000 0.760 351 E CB 2.310 32.029 29.700 0.031 0.000 1.227 351 E HN 0.719 nan 8.360 nan 0.000 0.434 352 E N 3.909 124.172 120.200 0.104 0.000 2.089 352 E HA 0.248 4.598 4.350 0.000 0.000 0.284 352 E C -0.898 175.762 176.600 0.100 0.000 1.023 352 E CA -0.366 56.109 56.400 0.126 0.000 0.819 352 E CB 0.711 30.459 29.700 0.081 0.000 1.076 352 E HN 0.349 nan 8.360 nan 0.000 0.396 353 R N 3.385 123.979 120.500 0.156 0.000 2.778 353 R HA 0.353 4.693 4.340 0.000 0.000 0.277 353 R C -0.601 175.769 176.300 0.117 0.000 0.977 353 R CA -0.910 55.231 56.100 0.068 0.000 0.950 353 R CB 1.676 31.913 30.300 -0.105 0.000 1.165 353 R HN 0.295 nan 8.270 nan 0.000 0.474 354 K N 2.533 122.969 120.400 0.060 0.000 2.292 354 K HA 0.259 4.579 4.320 0.000 0.000 0.270 354 K C -1.314 175.324 176.600 0.063 0.000 1.062 354 K CA -0.507 55.818 56.287 0.063 0.000 0.916 354 K CB 0.615 33.136 32.500 0.036 0.000 1.166 354 K HN 0.217 nan 8.250 nan 0.000 0.458 355 L N 4.137 125.419 121.223 0.098 0.000 2.318 355 L HA 0.396 4.736 4.340 0.000 0.000 0.277 355 L C -0.372 176.540 176.870 0.070 0.000 1.008 355 L CA 0.460 55.356 54.840 0.094 0.000 0.846 355 L CB 1.163 43.323 42.059 0.169 0.000 1.220 355 L HN 0.833 nan 8.230 nan 0.000 0.423 356 A N 3.615 126.464 122.820 0.048 0.000 2.971 356 A HA 0.141 4.461 4.320 0.000 0.000 0.280 356 A C 1.404 179.009 177.584 0.035 0.000 1.430 356 A CA 1.045 53.105 52.037 0.039 0.000 0.749 356 A CB -2.151 16.874 19.000 0.042 0.000 1.038 356 A HN 2.178 nan 8.150 nan 0.000 0.510 357 G N -1.926 106.893 108.800 0.032 0.000 2.205 357 G HA2 -0.208 3.752 3.960 0.000 0.000 0.269 357 G HA3 -0.208 3.752 3.960 0.000 0.000 0.269 357 G C 0.005 174.924 174.900 0.033 0.000 0.977 357 G CA 1.473 46.590 45.100 0.028 0.000 0.652 357 G HN 1.505 nan 8.290 nan 0.000 0.539 358 E N 0.410 120.635 120.200 0.043 0.000 2.204 358 E HA 0.559 4.909 4.350 0.000 0.000 0.276 358 E C -0.139 176.500 176.600 0.064 0.000 0.974 358 E CA -0.830 55.599 56.400 0.048 0.000 0.815 358 E CB 0.518 30.247 29.700 0.049 0.000 1.119 358 E HN 0.179 nan 8.360 nan 0.000 0.393 359 N N 3.111 121.847 118.700 0.059 0.000 2.426 359 N HA 0.419 5.159 4.740 0.000 0.000 0.275 359 N C -0.859 174.701 175.510 0.084 0.000 1.019 359 N CA -0.084 53.010 53.050 0.074 0.000 0.941 359 N CB 0.709 39.230 38.487 0.056 0.000 1.123 359 N HN 0.420 nan 8.380 nan 0.000 0.486 360 M N 1.612 121.291 119.600 0.132 0.000 2.593 360 M HA 0.532 5.012 4.480 0.000 0.000 0.290 360 M C -0.703 175.708 176.300 0.185 0.000 1.244 360 M CA -0.632 54.734 55.300 0.109 0.000 0.857 360 M CB 2.471 35.111 32.600 0.067 0.000 1.738 360 M HN 0.147 nan 8.290 nan 0.000 0.461 361 I N 1.565 122.194 120.570 0.099 0.000 2.378 361 I HA 0.396 4.566 4.170 0.000 0.000 0.291 361 I C -1.393 174.774 176.117 0.083 0.000 0.992 361 I CA -0.379 61.030 61.300 0.181 0.000 1.154 361 I CB 1.186 39.311 38.000 0.207 0.000 1.315 361 I HN 0.471 nan 8.210 nan 0.000 0.448 362 F N 6.008 125.989 119.950 0.052 0.000 2.332 362 F HA 0.299 4.826 4.527 0.000 0.000 0.368 362 F C 0.230 176.045 175.800 0.026 0.000 1.110 362 F CA -0.673 57.342 58.000 0.024 0.000 1.087 362 F CB 1.288 40.294 39.000 0.009 0.000 1.235 362 F HN 0.038 nan 8.300 nan 0.000 0.470 363 V N 4.795 124.766 119.914 0.096 0.000 2.221 363 V HA 0.161 4.281 4.120 0.000 0.000 0.258 363 V C 0.192 176.300 176.094 0.024 0.000 1.179 363 V CA -0.413 61.923 62.300 0.060 0.000 1.022 363 V CB -0.600 31.217 31.823 -0.010 0.000 1.228 363 V HN 0.728 nan 8.190 nan 0.000 0.487 364 E N 2.269 122.503 120.200 0.056 0.000 2.281 364 E HA 0.670 5.020 4.350 0.000 0.000 0.257 364 E C 0.775 177.361 176.600 -0.023 0.000 0.971 364 E CA -0.315 56.106 56.400 0.036 0.000 0.839 364 E CB 1.903 31.663 29.700 0.100 0.000 1.238 364 E HN 0.505 nan 8.360 nan 0.000 0.412 365 G N -0.060 108.732 108.800 -0.012 0.000 2.148 365 G HA2 -0.303 3.658 3.960 0.000 0.000 0.254 365 G HA3 -0.303 3.658 3.960 0.000 0.000 0.254 365 G C 0.381 175.259 174.900 -0.037 0.000 0.981 365 G CA 0.080 45.170 45.100 -0.017 0.000 0.670 365 G HN 0.636 nan 8.290 nan 0.000 0.528 366 C N 0.092 119.359 119.300 -0.054 0.000 2.812 366 C HA 0.297 4.758 4.460 0.000 0.000 0.395 366 C C 2.291 177.323 174.990 0.070 0.000 1.256 366 C CA 0.943 59.938 59.018 -0.037 0.000 1.962 366 C CB 0.828 28.551 27.740 -0.030 0.000 2.701 366 C HN 0.746 nan 8.230 nan 0.000 0.702 367 K N 1.143 121.629 120.400 0.143 0.000 1.993 367 K HA -0.110 4.210 4.320 0.000 0.000 0.220 367 K C 0.686 177.334 176.600 0.081 0.000 1.028 367 K CA 1.544 57.926 56.287 0.159 0.000 0.994 367 K CB -0.206 32.402 32.500 0.180 0.000 0.788 367 K HN 0.705 nan 8.250 nan 0.000 0.445 368 N N 1.480 120.216 118.700 0.060 0.000 3.012 368 N HA 0.242 4.982 4.740 0.000 0.000 0.270 368 N C -2.717 172.807 175.510 0.023 0.000 1.469 368 N CA -2.101 50.971 53.050 0.036 0.000 0.928 368 N CB 1.052 39.556 38.487 0.030 0.000 1.219 368 N HN 0.095 nan 8.380 nan 0.000 0.492 369 P HA 0.006 nan 4.420 nan 0.000 0.261 369 P C -0.120 177.175 177.300 -0.009 0.000 1.183 369 P CA 0.052 63.149 63.100 -0.004 0.000 0.761 369 P CB 1.202 32.893 31.700 -0.015 0.000 0.785 370 K N 1.782 122.174 120.400 -0.014 0.000 2.404 370 K HA 0.372 4.692 4.320 0.000 0.000 0.194 370 K C 0.346 176.929 176.600 -0.029 0.000 1.023 370 K CA 0.017 56.295 56.287 -0.015 0.000 1.094 370 K CB 0.253 32.745 32.500 -0.012 0.000 0.841 370 K HN 0.605 nan 8.250 nan 0.000 0.523 371 A N -0.561 122.233 122.820 -0.043 0.000 2.486 371 A HA 0.720 5.040 4.320 0.000 0.000 0.300 371 A C -1.548 175.991 177.584 -0.076 0.000 1.048 371 A CA -0.679 51.318 52.037 -0.066 0.000 0.696 371 A CB 1.799 20.754 19.000 -0.075 0.000 1.278 371 A HN -0.051 nan 8.150 nan 0.000 0.405 372 V N 0.651 120.504 119.914 -0.101 0.000 3.147 372 V HA 0.847 4.967 4.120 0.000 0.000 0.306 372 V C -0.850 175.152 176.094 -0.153 0.000 1.209 372 V CA -0.197 62.040 62.300 -0.105 0.000 1.023 372 V CB 2.675 34.449 31.823 -0.082 0.000 1.059 372 V HN 1.085 nan 8.190 nan 0.000 0.435 373 T N 5.562 120.033 114.554 -0.137 0.000 2.841 373 T HA 0.631 4.981 4.350 0.000 0.000 0.283 373 T C -0.632 173.991 174.700 -0.129 0.000 1.000 373 T CA -0.162 61.838 62.100 -0.166 0.000 0.977 373 T CB 1.212 69.991 68.868 -0.148 0.000 0.979 373 T HN 0.511 nan 8.240 nan 0.000 0.446 374 I N 3.480 123.953 120.570 -0.161 0.000 2.339 374 I HA 0.338 4.508 4.170 0.000 0.000 0.290 374 I C -0.686 175.454 176.117 0.038 0.000 0.994 374 I CA -0.948 60.326 61.300 -0.043 0.000 1.191 374 I CB 1.481 39.481 38.000 0.000 0.000 1.343 374 I HN 0.314 nan 8.210 nan 0.000 0.458 375 L N 8.809 130.065 121.223 0.054 0.000 2.260 375 L HA 0.483 4.823 4.340 0.000 0.000 0.289 375 L C -0.449 176.473 176.870 0.086 0.000 1.057 375 L CA 0.145 55.029 54.840 0.074 0.000 0.811 375 L CB 0.496 42.618 42.059 0.105 0.000 1.184 375 L HN 0.371 nan 8.230 nan 0.000 0.429 376 I N 6.023 126.647 120.570 0.091 0.000 2.321 376 I HA 0.454 4.624 4.170 0.000 0.000 0.291 376 I C -0.087 176.063 176.117 0.055 0.000 0.998 376 I CA -0.635 60.710 61.300 0.075 0.000 1.227 376 I CB 0.637 38.686 38.000 0.081 0.000 1.368 376 I HN 0.473 nan 8.210 nan 0.000 0.466 377 R N 4.660 125.183 120.500 0.037 0.000 2.637 377 R HA 0.853 5.193 4.340 0.000 0.000 0.291 377 R C -0.274 176.038 176.300 0.021 0.000 0.963 377 R CA -0.914 55.203 56.100 0.029 0.000 0.901 377 R CB 2.006 32.317 30.300 0.018 0.000 1.160 377 R HN 0.872 nan 8.270 nan 0.000 0.457 378 G N -0.718 108.099 108.800 0.029 0.000 2.579 378 G HA2 0.374 4.334 3.960 0.000 0.000 0.292 378 G HA3 0.374 4.334 3.960 0.000 0.000 0.292 378 G C 0.365 175.290 174.900 0.040 0.000 1.484 378 G CA -0.259 44.864 45.100 0.037 0.000 0.813 378 G HN 0.458 nan 8.290 nan 0.000 0.515 379 G N -0.708 108.119 108.800 0.044 0.000 2.511 379 G HA2 0.197 4.157 3.960 0.000 0.000 0.216 379 G HA3 0.197 4.157 3.960 0.000 0.000 0.216 379 G C 0.981 175.905 174.900 0.040 0.000 1.218 379 G CA 2.054 47.177 45.100 0.038 0.000 0.788 379 G HN 1.018 nan 8.290 nan 0.000 0.560 380 T N -1.608 112.976 114.554 0.050 0.000 2.937 380 T HA 0.396 4.746 4.350 0.000 0.000 0.283 380 T C 1.215 175.976 174.700 0.103 0.000 1.012 380 T CA -0.076 62.063 62.100 0.065 0.000 0.997 380 T CB 1.874 70.768 68.868 0.044 0.000 1.136 380 T HN 0.139 nan 8.240 nan 0.000 0.551 381 E N -0.052 120.236 120.200 0.147 0.000 2.077 381 E HA -0.126 4.224 4.350 0.000 0.000 0.193 381 E C 1.636 178.309 176.600 0.121 0.000 0.989 381 E CA 1.833 58.311 56.400 0.130 0.000 0.800 381 E CB -0.207 29.581 29.700 0.147 0.000 0.746 381 E HN 0.707 nan 8.360 nan 0.000 0.452 382 H N -0.914 118.159 119.070 0.004 0.000 2.293 382 H HA -0.058 4.499 4.556 0.000 0.000 0.300 382 H C 2.143 177.474 175.328 0.004 0.000 1.082 382 H CA 1.485 57.534 56.048 0.001 0.000 1.308 382 H CB -0.708 29.055 29.762 0.002 0.000 1.375 382 H HN 0.012 nan 8.280 nan 0.000 0.495 383 V N 0.882 120.885 119.914 0.149 0.000 2.317 383 V HA -0.297 3.823 4.120 0.000 0.000 0.251 383 V C 2.372 178.503 176.094 0.061 0.000 1.065 383 V CA 2.092 64.446 62.300 0.090 0.000 1.049 383 V CB -0.635 31.235 31.823 0.079 0.000 0.651 383 V HN 0.354 nan 8.190 nan 0.000 0.450 384 I N -0.325 120.276 120.570 0.051 0.000 2.133 384 I HA -0.195 3.975 4.170 0.000 0.000 0.238 384 I C 2.351 178.463 176.117 -0.008 0.000 1.074 384 I CA 1.688 63.004 61.300 0.026 0.000 1.342 384 I CB -0.693 37.324 38.000 0.028 0.000 1.053 384 I HN 0.295 nan 8.210 nan 0.000 0.404 385 D N 0.627 121.011 120.400 -0.026 0.000 2.158 385 D HA -0.249 4.391 4.640 0.000 0.000 0.197 385 D C 2.023 178.282 176.300 -0.068 0.000 0.995 385 D CA 1.500 55.461 54.000 -0.065 0.000 0.846 385 D CB -0.205 40.533 40.800 -0.103 0.000 0.941 385 D HN 0.307 nan 8.370 nan 0.000 0.456 386 E N 0.201 120.379 120.200 -0.036 0.000 2.158 386 E HA -0.057 4.293 4.350 0.000 0.000 0.191 386 E C 2.055 178.637 176.600 -0.031 0.000 0.982 386 E CA 0.191 56.574 56.400 -0.029 0.000 0.823 386 E CB 0.075 29.777 29.700 0.005 0.000 0.766 386 E HN 0.018 nan 8.360 nan 0.000 0.468 387 V N 0.756 120.661 119.914 -0.016 0.000 2.453 387 V HA -0.173 3.947 4.120 0.000 0.000 0.247 387 V C 2.342 178.393 176.094 -0.072 0.000 1.048 387 V CA 1.954 64.249 62.300 -0.009 0.000 1.049 387 V CB -0.427 31.413 31.823 0.028 0.000 0.672 387 V HN 0.363 nan 8.190 nan 0.000 0.457 388 E N 0.382 120.509 120.200 -0.121 0.000 2.051 388 E HA -0.254 4.096 4.350 0.000 0.000 0.192 388 E C 2.470 178.859 176.600 -0.351 0.000 0.991 388 E CA 1.343 57.571 56.400 -0.286 0.000 0.799 388 E CB -0.058 29.478 29.700 -0.272 0.000 0.748 388 E HN 0.483 nan 8.360 nan 0.000 0.449 389 R N -0.066 120.307 120.500 -0.211 0.000 2.083 389 R HA -0.157 4.183 4.340 0.000 0.000 0.237 389 R C 2.446 178.666 176.300 -0.134 0.000 1.137 389 R CA 1.263 57.263 56.100 -0.168 0.000 0.951 389 R CB -0.361 29.877 30.300 -0.103 0.000 0.851 389 R HN 0.207 nan 8.270 nan 0.000 0.434 390 A N 1.046 123.810 122.820 -0.093 0.000 1.883 390 A HA -0.166 4.154 4.320 0.000 0.000 0.217 390 A C 2.169 179.722 177.584 -0.052 0.000 1.186 390 A CA 1.290 53.297 52.037 -0.050 0.000 0.624 390 A CB -0.582 18.408 19.000 -0.017 0.000 0.822 390 A HN 0.216 nan 8.150 nan 0.000 0.444 391 L N -0.648 120.523 121.223 -0.087 0.000 2.083 391 L HA -0.191 4.149 4.340 0.000 0.000 0.209 391 L C 2.520 179.372 176.870 -0.029 0.000 1.083 391 L CA 1.494 56.316 54.840 -0.029 0.000 0.752 391 L CB -0.548 41.521 42.059 0.017 0.000 0.899 391 L HN 0.482 nan 8.230 nan 0.000 0.433 392 E N -0.155 119.920 120.200 -0.209 0.000 2.204 392 E HA -0.202 4.148 4.350 0.000 0.000 0.195 392 E C 1.364 177.958 176.600 -0.009 0.000 0.990 392 E CA 1.034 57.367 56.400 -0.111 0.000 0.821 392 E CB -0.009 29.560 29.700 -0.219 0.000 0.750 392 E HN 0.523 nan 8.360 nan 0.000 0.477 393 D N 0.354 120.738 120.400 -0.026 0.000 2.201 393 D HA 0.006 4.646 4.640 0.000 0.000 0.209 393 D C 1.924 178.233 176.300 0.016 0.000 0.961 393 D CA 0.946 54.943 54.000 -0.005 0.000 0.861 393 D CB -0.170 40.621 40.800 -0.014 0.000 0.997 393 D HN 0.107 nan 8.370 nan 0.000 0.486 394 A N 0.744 123.577 122.820 0.023 0.000 1.933 394 A HA -0.116 4.204 4.320 0.000 0.000 0.218 394 A C 2.429 180.041 177.584 0.046 0.000 1.175 394 A CA 1.075 53.132 52.037 0.034 0.000 0.628 394 A CB -0.648 18.377 19.000 0.041 0.000 0.814 394 A HN 0.140 nan 8.150 nan 0.000 0.444 395 V N -0.468 119.493 119.914 0.078 0.000 2.488 395 V HA -0.147 3.973 4.120 0.000 0.000 0.246 395 V C 2.411 178.541 176.094 0.059 0.000 1.046 395 V CA 2.103 64.456 62.300 0.088 0.000 1.053 395 V CB -0.397 31.532 31.823 0.176 0.000 0.679 395 V HN 0.544 nan 8.190 nan 0.000 0.458 396 K N -0.136 120.296 120.400 0.055 0.000 2.217 396 K HA -0.111 4.209 4.320 0.000 0.000 0.202 396 K C 1.938 178.550 176.600 0.020 0.000 1.051 396 K CA 1.515 57.823 56.287 0.036 0.000 0.952 396 K CB 0.027 32.545 32.500 0.031 0.000 0.736 396 K HN 0.560 nan 8.250 nan 0.000 0.453 397 V N -2.815 117.109 119.914 0.016 0.000 2.446 397 V HA -0.075 4.045 4.120 0.000 0.000 0.244 397 V C 1.895 177.988 176.094 -0.002 0.000 1.039 397 V CA 0.932 63.236 62.300 0.006 0.000 1.045 397 V CB -0.347 31.480 31.823 0.007 0.000 0.681 397 V HN -0.075 nan 8.190 nan 0.000 0.459 398 V N 1.053 120.966 119.914 -0.002 0.000 2.720 398 V HA -0.204 3.916 4.120 0.000 0.000 0.256 398 V C 2.671 178.745 176.094 -0.034 0.000 1.082 398 V CA 2.450 64.739 62.300 -0.020 0.000 1.101 398 V CB -0.863 30.951 31.823 -0.014 0.000 0.693 398 V HN 0.728 nan 8.190 nan 0.000 0.479 399 K N 0.134 120.525 120.400 -0.014 0.000 2.062 399 K HA -0.180 4.140 4.320 0.000 0.000 0.205 399 K C 1.755 178.347 176.600 -0.014 0.000 1.051 399 K CA 1.703 57.983 56.287 -0.012 0.000 0.941 399 K CB -0.187 32.319 32.500 0.010 0.000 0.719 399 K HN 0.439 nan 8.250 nan 0.000 0.440 400 D N 0.833 121.229 120.400 -0.008 0.000 2.092 400 D HA -0.159 4.481 4.640 0.000 0.000 0.193 400 D C 2.107 178.398 176.300 -0.015 0.000 0.994 400 D CA 1.414 55.411 54.000 -0.005 0.000 0.828 400 D CB -0.387 40.412 40.800 -0.001 0.000 0.963 400 D HN 0.081 nan 8.370 nan 0.000 0.450 401 V N 1.455 121.352 119.914 -0.028 0.000 2.287 401 V HA -0.273 3.847 4.120 0.000 0.000 0.248 401 V C 2.613 178.667 176.094 -0.067 0.000 1.053 401 V CA 1.542 63.819 62.300 -0.039 0.000 1.027 401 V CB -0.487 31.309 31.823 -0.043 0.000 0.646 401 V HN 0.202 nan 8.190 nan 0.000 0.447 402 M N -0.780 118.751 119.600 -0.115 0.000 2.229 402 M HA -0.169 4.311 4.480 0.000 0.000 0.264 402 M C 2.145 178.402 176.300 -0.072 0.000 1.063 402 M CA 1.735 56.902 55.300 -0.221 0.000 1.114 402 M CB -0.399 31.971 32.600 -0.384 0.000 1.387 402 M HN 0.412 nan 8.290 nan 0.000 0.420 403 E N -0.113 120.084 120.200 -0.004 0.000 2.230 403 E HA -0.114 4.236 4.350 0.000 0.000 0.192 403 E C 1.114 177.740 176.600 0.043 0.000 0.987 403 E CA 0.713 57.146 56.400 0.055 0.000 0.841 403 E CB 0.203 29.930 29.700 0.046 0.000 0.783 403 E HN 0.465 nan 8.360 nan 0.000 0.481 404 D N -0.669 119.742 120.400 0.018 0.000 2.431 404 D HA 0.052 4.692 4.640 0.000 0.000 0.235 404 D C 1.114 177.422 176.300 0.014 0.000 0.980 404 D CA 1.035 55.044 54.000 0.016 0.000 0.912 404 D CB 0.214 41.019 40.800 0.008 0.000 1.056 404 D HN 0.202 nan 8.370 nan 0.000 0.494 405 G N 0.737 109.537 108.800 0.000 0.000 2.246 405 G HA2 -0.004 3.956 3.960 0.000 0.000 0.273 405 G HA3 -0.004 3.956 3.960 0.000 0.000 0.273 405 G C 0.095 174.996 174.900 0.002 0.000 1.055 405 G CA 0.436 45.535 45.100 -0.001 0.000 0.851 405 G HN 0.662 nan 8.290 nan 0.000 0.500 406 A N -1.096 121.724 122.820 -0.000 0.000 2.414 406 A HA 0.914 5.235 4.320 0.000 0.000 0.286 406 A C 0.153 177.737 177.584 0.001 0.000 1.073 406 A CA 0.106 52.144 52.037 0.002 0.000 0.727 406 A CB 1.701 20.703 19.000 0.005 0.000 1.215 406 A HN 1.907 nan 8.150 nan 0.000 0.430 407 V N 0.819 120.734 119.914 0.002 0.000 3.345 407 V HA 0.949 5.069 4.120 0.000 0.000 0.308 407 V C -0.308 175.791 176.094 0.008 0.000 1.168 407 V CA -0.925 61.376 62.300 0.003 0.000 1.024 407 V CB 1.491 33.315 31.823 0.002 0.000 1.211 407 V HN 0.849 nan 8.190 nan 0.000 0.461 408 L N 0.207 121.437 121.223 0.011 0.000 2.568 408 L HA 0.612 4.953 4.340 0.000 0.000 0.257 408 L C -2.756 174.127 176.870 0.022 0.000 1.024 408 L CA -1.760 53.090 54.840 0.018 0.000 0.854 408 L CB 3.290 45.359 42.059 0.018 0.000 1.460 408 L HN 0.550 nan 8.230 nan 0.000 0.409 409 P HA 0.312 nan 4.420 nan 0.000 0.279 409 P C -1.115 176.204 177.300 0.032 0.000 1.252 409 P CA -0.243 62.877 63.100 0.034 0.000 0.811 409 P CB 1.843 33.571 31.700 0.047 0.000 1.035 410 A N 1.022 123.860 122.820 0.031 0.000 3.068 410 A HA 0.674 4.994 4.320 0.000 0.000 0.229 410 A C 1.042 178.639 177.584 0.022 0.000 1.561 410 A CA -0.185 51.867 52.037 0.025 0.000 0.876 410 A CB -0.937 18.081 19.000 0.028 0.000 1.700 410 A HN 0.718 nan 8.150 nan 0.000 0.535 411 G N -2.168 106.638 108.800 0.011 0.000 2.273 411 G HA2 0.204 4.164 3.960 0.000 0.000 0.280 411 G HA3 0.204 4.164 3.960 0.000 0.000 0.280 411 G C 1.622 176.514 174.900 -0.014 0.000 1.047 411 G CA 1.238 46.337 45.100 -0.001 0.000 0.869 411 G HN 2.627 nan 8.290 nan 0.000 0.502 412 G N -1.465 107.323 108.800 -0.021 0.000 2.189 412 G HA2 0.009 3.970 3.960 0.000 0.000 0.267 412 G HA3 0.009 3.970 3.960 0.000 0.000 0.267 412 G C 1.835 176.703 174.900 -0.055 0.000 0.975 412 G CA 1.478 46.554 45.100 -0.040 0.000 0.644 412 G HN 2.139 nan 8.290 nan 0.000 0.537 413 A N 1.107 123.915 122.820 -0.019 0.000 1.903 413 A HA 0.052 4.372 4.320 0.000 0.000 0.219 413 A C 0.653 178.231 177.584 -0.009 0.000 1.191 413 A CA 2.632 54.675 52.037 0.010 0.000 0.638 413 A CB -1.176 17.880 19.000 0.093 0.000 0.823 413 A HN 0.487 nan 8.150 nan 0.000 0.451 414 P HA -0.147 nan 4.420 nan 0.000 0.217 414 P C 1.218 178.507 177.300 -0.019 0.000 1.150 414 P CA 1.404 64.513 63.100 0.016 0.000 0.832 414 P CB -0.068 31.641 31.700 0.015 0.000 0.787 415 E N -0.205 119.967 120.200 -0.047 0.000 2.107 415 E HA -0.081 4.270 4.350 0.000 0.000 0.191 415 E C 2.109 178.653 176.600 -0.093 0.000 0.982 415 E CA 0.974 57.343 56.400 -0.052 0.000 0.809 415 E CB -1.109 28.559 29.700 -0.054 0.000 0.756 415 E HN 0.305 nan 8.360 nan 0.000 0.459 416 I N 1.455 121.911 120.570 -0.189 0.000 2.286 416 I HA -0.248 3.922 4.170 0.000 0.000 0.248 416 I C 2.666 178.584 176.117 -0.330 0.000 1.115 416 I CA 1.512 62.622 61.300 -0.317 0.000 1.392 416 I CB -0.190 37.478 38.000 -0.554 0.000 1.065 416 I HN 0.086 nan 8.210 nan 0.000 0.418 417 E N 1.451 121.486 120.200 -0.277 0.000 2.106 417 E HA -0.157 4.193 4.350 0.000 0.000 0.192 417 E C 2.157 178.787 176.600 0.049 0.000 0.984 417 E CA 1.219 57.659 56.400 0.067 0.000 0.806 417 E CB -0.174 29.664 29.700 0.230 0.000 0.750 417 E HN 0.409 nan 8.360 nan 0.000 0.458 418 L N -0.253 120.979 121.223 0.016 0.000 2.217 418 L HA -0.020 4.321 4.340 0.000 0.000 0.211 418 L C 2.327 179.227 176.870 0.049 0.000 1.107 418 L CA 0.738 55.600 54.840 0.036 0.000 0.783 418 L CB -0.407 41.679 42.059 0.044 0.000 0.919 418 L HN 0.240 nan 8.230 nan 0.000 0.442 419 A N 0.741 123.576 122.820 0.024 0.000 1.832 419 A HA -0.157 4.163 4.320 0.000 0.000 0.214 419 A C 2.142 179.755 177.584 0.048 0.000 1.204 419 A CA 1.235 53.295 52.037 0.038 0.000 0.606 419 A CB -0.649 18.350 19.000 -0.001 0.000 0.849 419 A HN 0.235 nan 8.150 nan 0.000 0.445 420 I N -0.732 119.859 120.570 0.036 0.000 2.087 420 I HA -0.354 3.816 4.170 0.000 0.000 0.240 420 I C 2.759 178.917 176.117 0.068 0.000 1.054 420 I CA 2.263 63.598 61.300 0.058 0.000 1.311 420 I CB -0.421 37.632 38.000 0.088 0.000 1.024 420 I HN 0.392 nan 8.210 nan 0.000 0.402 421 R N 1.511 122.054 120.500 0.071 0.000 2.082 421 R HA -0.148 4.192 4.340 0.000 0.000 0.234 421 R C 2.232 178.581 176.300 0.082 0.000 1.136 421 R CA 1.705 57.846 56.100 0.069 0.000 0.935 421 R CB -0.796 29.537 30.300 0.055 0.000 0.842 421 R HN 0.268 nan 8.270 nan 0.000 0.430 422 L N 0.945 122.215 121.223 0.077 0.000 2.351 422 L HA -0.209 4.131 4.340 0.000 0.000 0.220 422 L C 2.031 178.987 176.870 0.145 0.000 1.127 422 L CA 1.376 56.279 54.840 0.106 0.000 0.786 422 L CB -0.500 41.609 42.059 0.083 0.000 0.914 422 L HN 0.485 nan 8.230 nan 0.000 0.443 423 D N -0.379 120.085 120.400 0.108 0.000 2.194 423 D HA -0.154 4.486 4.640 0.000 0.000 0.204 423 D C 1.845 178.191 176.300 0.077 0.000 0.964 423 D CA 0.727 54.780 54.000 0.089 0.000 0.846 423 D CB 0.384 41.225 40.800 0.069 0.000 0.962 423 D HN 0.243 nan 8.370 nan 0.000 0.490 424 E N 0.224 120.477 120.200 0.089 0.000 2.031 424 E HA -0.189 4.161 4.350 0.000 0.000 0.193 424 E C 1.950 178.603 176.600 0.089 0.000 0.994 424 E CA 0.598 57.044 56.400 0.076 0.000 0.800 424 E CB -1.048 28.701 29.700 0.081 0.000 0.752 424 E HN 0.434 nan 8.360 nan 0.000 0.447 425 Y N 1.540 121.840 120.300 -0.000 0.000 2.193 425 Y HA -0.275 4.275 4.550 0.000 0.000 0.285 425 Y C 2.200 178.095 175.900 -0.008 0.000 1.166 425 Y CA 1.485 59.578 58.100 -0.011 0.000 1.181 425 Y CB -0.644 37.800 38.460 -0.027 0.000 0.976 425 Y HN 0.029 nan 8.280 nan 0.000 0.520 426 A N 0.678 123.478 122.820 -0.035 0.000 1.873 426 A HA -0.233 4.088 4.320 0.000 0.000 0.218 426 A C 2.277 179.788 177.584 -0.122 0.000 1.193 426 A CA 2.096 54.079 52.037 -0.090 0.000 0.629 426 A CB -0.555 18.453 19.000 0.013 0.000 0.826 426 A HN 0.348 nan 8.150 nan 0.000 0.447 427 K N 0.362 120.722 120.400 -0.066 0.000 1.969 427 K HA -0.242 4.078 4.320 0.000 0.000 0.223 427 K C 2.139 178.682 176.600 -0.096 0.000 1.048 427 K CA 1.994 58.247 56.287 -0.057 0.000 0.983 427 K CB -1.343 31.144 32.500 -0.022 0.000 0.738 427 K HN 0.858 nan 8.250 nan 0.000 0.446 428 Q N 0.753 120.493 119.800 -0.100 0.000 2.242 428 Q HA -0.155 4.185 4.340 0.000 0.000 0.211 428 Q C 1.974 177.867 176.000 -0.178 0.000 0.992 428 Q CA 1.862 57.598 55.803 -0.111 0.000 0.889 428 Q CB -0.675 28.019 28.738 -0.073 0.000 0.913 428 Q HN 0.069 nan 8.270 nan 0.000 0.422 429 V N 0.714 120.443 119.914 -0.309 0.000 2.488 429 V HA 0.017 4.138 4.120 0.000 0.000 0.246 429 V C 1.419 177.413 176.094 -0.168 0.000 1.046 429 V CA 1.035 63.153 62.300 -0.304 0.000 1.053 429 V CB -1.205 30.333 31.823 -0.474 0.000 0.679 429 V HN 0.681 nan 8.190 nan 0.000 0.458 430 G N -0.342 108.373 108.800 -0.142 0.000 2.915 430 G HA2 0.222 4.182 3.960 0.000 0.000 0.291 430 G HA3 0.222 4.182 3.960 0.000 0.000 0.291 430 G C 0.629 175.490 174.900 -0.065 0.000 1.445 430 G CA -0.060 44.989 45.100 -0.083 0.000 0.938 430 G HN 1.723 nan 8.290 nan 0.000 0.556 431 G N -0.928 107.847 108.800 -0.043 0.000 2.542 431 G HA2 -0.050 3.911 3.960 0.000 0.000 0.235 431 G HA3 -0.050 3.911 3.960 0.000 0.000 0.235 431 G C 0.982 175.866 174.900 -0.026 0.000 1.286 431 G CA 0.872 45.953 45.100 -0.033 0.000 0.904 431 G HN 1.268 nan 8.290 nan 0.000 0.577 432 K N 0.491 120.878 120.400 -0.022 0.000 2.057 432 K HA -0.019 4.301 4.320 0.000 0.000 0.206 432 K C 2.479 179.068 176.600 -0.018 0.000 1.050 432 K CA 2.032 58.310 56.287 -0.016 0.000 0.935 432 K CB -0.469 32.024 32.500 -0.012 0.000 0.715 432 K HN 0.536 nan 8.250 nan 0.000 0.439 433 E N 0.986 121.172 120.200 -0.024 0.000 2.160 433 E HA -0.147 4.203 4.350 0.000 0.000 0.195 433 E C 1.826 178.415 176.600 -0.019 0.000 0.991 433 E CA 1.272 57.660 56.400 -0.020 0.000 0.810 433 E CB -0.356 29.325 29.700 -0.032 0.000 0.742 433 E HN 0.325 nan 8.360 nan 0.000 0.466 434 A N 0.224 123.021 122.820 -0.037 0.000 1.940 434 A HA -0.172 4.148 4.320 0.000 0.000 0.219 434 A C 1.921 179.511 177.584 0.009 0.000 1.176 434 A CA 1.155 53.170 52.037 -0.036 0.000 0.631 434 A CB -0.432 18.541 19.000 -0.045 0.000 0.814 434 A HN 0.176 nan 8.150 nan 0.000 0.446 435 L N -0.567 120.663 121.223 0.012 0.000 2.093 435 L HA -0.071 4.269 4.340 0.000 0.000 0.208 435 L C 2.942 179.849 176.870 0.061 0.000 1.085 435 L CA 1.836 56.693 54.840 0.029 0.000 0.755 435 L CB -1.076 40.989 42.059 0.010 0.000 0.904 435 L HN 0.387 nan 8.230 nan 0.000 0.435 436 A N -0.560 122.290 122.820 0.050 0.000 1.897 436 A HA -0.106 4.214 4.320 0.000 0.000 0.215 436 A C 2.285 180.050 177.584 0.302 0.000 1.181 436 A CA 1.407 53.495 52.037 0.085 0.000 0.620 436 A CB -0.644 18.334 19.000 -0.037 0.000 0.821 436 A HN 0.354 nan 8.150 nan 0.000 0.443 437 I N -0.767 119.921 120.570 0.197 0.000 2.493 437 I HA -0.195 3.975 4.170 0.000 0.000 0.254 437 I C 2.404 178.643 176.117 0.204 0.000 1.160 437 I CA 1.247 62.660 61.300 0.189 0.000 1.445 437 I CB -0.290 37.766 38.000 0.093 0.000 1.086 437 I HN 0.428 nan 8.210 nan 0.000 0.433 438 E N 0.816 121.112 120.200 0.161 0.000 2.051 438 E HA -0.163 4.187 4.350 0.000 0.000 0.189 438 E C 1.838 178.542 176.600 0.173 0.000 0.979 438 E CA 0.920 57.401 56.400 0.136 0.000 0.803 438 E CB 0.093 29.843 29.700 0.084 0.000 0.761 438 E HN 0.341 nan 8.360 nan 0.000 0.451 439 N N 0.026 118.851 118.700 0.208 0.000 2.188 439 N HA -0.137 4.603 4.740 0.000 0.000 0.184 439 N C 1.370 177.043 175.510 0.272 0.000 1.018 439 N CA 0.689 53.867 53.050 0.213 0.000 0.858 439 N CB -0.206 38.406 38.487 0.207 0.000 0.989 439 N HN 0.131 nan 8.380 nan 0.000 0.426 440 F N 0.954 121.028 119.950 0.208 0.000 2.134 440 F HA -0.093 4.434 4.527 0.000 0.000 0.299 440 F C 2.037 177.825 175.800 -0.020 0.000 1.097 440 F CA 1.159 59.169 58.000 0.017 0.000 1.264 440 F CB -0.004 38.968 39.000 -0.047 0.000 1.001 440 F HN 0.041 nan 8.300 nan 0.000 0.479 441 A N -0.777 122.277 122.820 0.391 0.000 2.066 441 A HA -0.155 4.165 4.320 0.000 0.000 0.218 441 A C 1.668 179.317 177.584 0.109 0.000 1.157 441 A CA 1.740 53.925 52.037 0.246 0.000 0.670 441 A CB -0.828 18.281 19.000 0.182 0.000 0.804 441 A HN 0.511 nan 8.150 nan 0.000 0.453 442 D N -0.375 120.079 120.400 0.089 0.000 2.137 442 D HA 0.092 4.732 4.640 0.000 0.000 0.202 442 D C 2.113 178.410 176.300 -0.006 0.000 0.970 442 D CA 1.238 55.262 54.000 0.039 0.000 0.837 442 D CB -0.168 40.659 40.800 0.046 0.000 0.981 442 D HN 0.274 nan 8.370 nan 0.000 0.475 443 A N 0.685 123.484 122.820 -0.034 0.000 1.903 443 A HA -0.183 4.137 4.320 0.000 0.000 0.219 443 A C 2.208 179.715 177.584 -0.127 0.000 1.191 443 A CA 1.339 53.311 52.037 -0.110 0.000 0.638 443 A CB -1.186 17.680 19.000 -0.225 0.000 0.823 443 A HN 0.406 nan 8.150 nan 0.000 0.451 444 L N -0.958 120.187 121.223 -0.130 0.000 2.651 444 L HA -0.172 4.168 4.340 0.000 0.000 0.236 444 L C 1.835 178.662 176.870 -0.070 0.000 1.173 444 L CA 1.061 55.840 54.840 -0.102 0.000 0.843 444 L CB -0.447 41.584 42.059 -0.046 0.000 0.964 444 L HN 0.418 nan 8.230 nan 0.000 0.454 445 K N -0.099 120.265 120.400 -0.060 0.000 2.393 445 K HA 0.027 4.347 4.320 0.000 0.000 0.193 445 K C 1.763 178.331 176.600 -0.054 0.000 1.026 445 K CA 0.333 56.589 56.287 -0.053 0.000 1.064 445 K CB 0.143 32.620 32.500 -0.038 0.000 0.833 445 K HN 0.259 nan 8.250 nan 0.000 0.521 446 I N 0.287 120.821 120.570 -0.060 0.000 2.454 446 I HA -0.236 3.934 4.170 0.000 0.000 0.254 446 I C 1.767 177.851 176.117 -0.055 0.000 1.156 446 I CA 1.116 62.382 61.300 -0.056 0.000 1.433 446 I CB -0.588 37.375 38.000 -0.062 0.000 1.082 446 I HN -0.007 nan 8.210 nan 0.000 0.432 447 I N 1.370 121.904 120.570 -0.059 0.000 2.113 447 I HA -0.118 4.052 4.170 0.000 0.000 0.238 447 I C 0.126 176.212 176.117 -0.052 0.000 1.070 447 I CA 1.724 62.991 61.300 -0.055 0.000 1.332 447 I CB -2.778 35.189 38.000 -0.054 0.000 1.044 447 I HN 0.202 nan 8.210 nan 0.000 0.402 448 P HA -0.111 nan 4.420 nan 0.000 0.221 448 P C 1.787 179.059 177.300 -0.047 0.000 1.150 448 P CA 1.317 64.387 63.100 -0.051 0.000 0.800 448 P CB 0.004 31.670 31.700 -0.057 0.000 0.787 449 K N -0.212 120.160 120.400 -0.046 0.000 1.965 449 K HA -0.095 4.225 4.320 0.000 0.000 0.214 449 K C 1.872 178.447 176.600 -0.043 0.000 1.046 449 K CA 2.327 58.589 56.287 -0.041 0.000 0.944 449 K CB -0.984 31.492 32.500 -0.039 0.000 0.726 449 K HN 0.186 nan 8.250 nan 0.000 0.441 450 T N -0.252 114.275 114.554 -0.045 0.000 3.155 450 T HA -0.008 4.342 4.350 0.000 0.000 0.264 450 T C 1.825 176.494 174.700 -0.053 0.000 1.160 450 T CA 0.514 62.586 62.100 -0.046 0.000 1.075 450 T CB -0.078 68.763 68.868 -0.045 0.000 0.921 450 T HN 0.110 nan 8.240 nan 0.000 0.533 451 L N -0.136 121.053 121.223 -0.056 0.000 2.221 451 L HA 0.320 4.661 4.340 0.000 0.000 0.202 451 L C 3.111 179.936 176.870 -0.076 0.000 1.074 451 L CA 0.850 55.648 54.840 -0.069 0.000 0.795 451 L CB -0.518 41.501 42.059 -0.066 0.000 0.960 451 L HN 0.355 nan 8.230 nan 0.000 0.458 452 A N -0.414 122.369 122.820 -0.062 0.000 1.968 452 A HA -0.214 4.106 4.320 0.000 0.000 0.217 452 A C 2.135 179.686 177.584 -0.055 0.000 1.169 452 A CA 1.497 53.499 52.037 -0.059 0.000 0.638 452 A CB -0.310 18.664 19.000 -0.044 0.000 0.812 452 A HN 0.422 nan 8.150 nan 0.000 0.446 453 E N 0.081 120.251 120.200 -0.050 0.000 2.028 453 E HA -0.180 4.170 4.350 0.000 0.000 0.191 453 E C 1.677 178.248 176.600 -0.048 0.000 0.988 453 E CA 1.100 57.474 56.400 -0.043 0.000 0.799 453 E CB -0.119 29.558 29.700 -0.039 0.000 0.755 453 E HN 0.547 nan 8.360 nan 0.000 0.447 454 N N 0.580 119.247 118.700 -0.055 0.000 2.205 454 N HA -0.176 4.564 4.740 0.000 0.000 0.186 454 N C 1.606 177.075 175.510 -0.068 0.000 1.015 454 N CA 1.234 54.249 53.050 -0.058 0.000 0.862 454 N CB -0.342 38.107 38.487 -0.063 0.000 0.986 454 N HN 0.203 nan 8.380 nan 0.000 0.429 455 A N 0.085 122.854 122.820 -0.084 0.000 2.067 455 A HA 0.200 4.520 4.320 0.000 0.000 0.219 455 A C 1.587 179.131 177.584 -0.067 0.000 1.158 455 A CA 1.525 53.502 52.037 -0.099 0.000 0.661 455 A CB -0.465 18.461 19.000 -0.122 0.000 0.801 455 A HN 0.397 nan 8.150 nan 0.000 0.452 456 G N -1.940 106.829 108.800 -0.052 0.000 2.131 456 G HA2 -0.159 3.801 3.960 0.000 0.000 0.201 456 G HA3 -0.159 3.801 3.960 0.000 0.000 0.201 456 G C 0.052 174.932 174.900 -0.033 0.000 1.000 456 G CA 0.187 45.265 45.100 -0.038 0.000 0.680 456 G HN 0.423 nan 8.290 nan 0.000 0.514 457 L N -0.230 120.971 121.223 -0.037 0.000 2.488 457 L HA 0.556 4.896 4.340 0.000 0.000 0.249 457 L C 0.636 177.492 176.870 -0.024 0.000 1.151 457 L CA -0.853 53.969 54.840 -0.030 0.000 0.806 457 L CB 0.360 42.399 42.059 -0.034 0.000 1.261 457 L HN 0.101 nan 8.230 nan 0.000 0.484 458 D N -0.090 120.299 120.400 -0.019 0.000 2.453 458 D HA 0.070 4.710 4.640 0.000 0.000 0.223 458 D C 0.849 177.139 176.300 -0.017 0.000 1.183 458 D CA -0.120 53.870 54.000 -0.016 0.000 0.933 458 D CB 0.835 41.628 40.800 -0.012 0.000 1.038 458 D HN 0.455 nan 8.370 nan 0.000 0.513 459 T N 2.374 116.916 114.554 -0.020 0.000 2.450 459 T HA -0.232 4.119 4.350 0.000 0.000 0.250 459 T C 2.049 176.739 174.700 -0.017 0.000 1.264 459 T CA 2.138 64.225 62.100 -0.021 0.000 1.191 459 T CB -0.435 68.420 68.868 -0.022 0.000 0.862 459 T HN 0.333 nan 8.240 nan 0.000 0.411 460 V N 1.209 121.115 119.914 -0.014 0.000 2.226 460 V HA -0.320 3.800 4.120 0.000 0.000 0.254 460 V C 2.464 178.553 176.094 -0.008 0.000 1.065 460 V CA 2.577 64.871 62.300 -0.010 0.000 1.039 460 V CB -0.756 31.062 31.823 -0.008 0.000 0.653 460 V HN 0.548 nan 8.190 nan 0.000 0.450 461 E N -1.038 119.158 120.200 -0.007 0.000 2.051 461 E HA -0.290 4.060 4.350 0.000 0.000 0.192 461 E C 2.109 178.707 176.600 -0.005 0.000 0.991 461 E CA 1.904 58.301 56.400 -0.005 0.000 0.799 461 E CB -0.179 29.518 29.700 -0.005 0.000 0.748 461 E HN 0.508 nan 8.360 nan 0.000 0.449 462 M N 0.362 119.957 119.600 -0.008 0.000 2.059 462 M HA -0.149 4.331 4.480 0.000 0.000 0.259 462 M C 1.992 178.287 176.300 -0.009 0.000 1.072 462 M CA 1.257 56.551 55.300 -0.009 0.000 1.117 462 M CB -0.387 32.203 32.600 -0.016 0.000 1.320 462 M HN 0.234 nan 8.290 nan 0.000 0.408 463 L N -0.295 120.921 121.223 -0.013 0.000 2.450 463 L HA -0.121 4.219 4.340 0.000 0.000 0.225 463 L C 1.679 178.545 176.870 -0.008 0.000 1.145 463 L CA 1.194 56.025 54.840 -0.015 0.000 0.801 463 L CB -0.429 41.618 42.059 -0.019 0.000 0.924 463 L HN 0.277 nan 8.230 nan 0.000 0.447 464 V N -1.688 118.225 119.914 -0.002 0.000 2.672 464 V HA -0.095 4.026 4.120 0.000 0.000 0.242 464 V C 2.256 178.357 176.094 0.011 0.000 1.059 464 V CA 1.012 63.315 62.300 0.004 0.000 1.081 464 V CB -0.373 31.453 31.823 0.004 0.000 0.752 464 V HN 0.343 nan 8.190 nan 0.000 0.472 465 K N 0.418 120.823 120.400 0.010 0.000 2.147 465 K HA -0.099 4.221 4.320 0.000 0.000 0.205 465 K C 1.987 178.602 176.600 0.024 0.000 1.049 465 K CA 1.323 57.620 56.287 0.015 0.000 0.936 465 K CB -0.255 32.252 32.500 0.011 0.000 0.722 465 K HN 0.374 nan 8.250 nan 0.000 0.446 466 V N 1.571 121.497 119.914 0.021 0.000 2.331 466 V HA -0.152 3.969 4.120 0.000 0.000 0.242 466 V C 2.144 178.267 176.094 0.049 0.000 1.034 466 V CA 1.253 63.572 62.300 0.031 0.000 1.027 466 V CB -0.382 31.446 31.823 0.007 0.000 0.667 466 V HN 0.229 nan 8.190 nan 0.000 0.457 467 I N 0.817 121.401 120.570 0.023 0.000 2.423 467 I HA -0.239 3.931 4.170 0.000 0.000 0.254 467 I C 2.641 178.801 176.117 0.072 0.000 1.151 467 I CA 1.653 62.972 61.300 0.031 0.000 1.421 467 I CB -0.382 37.625 38.000 0.012 0.000 1.079 467 I HN 0.424 nan 8.210 nan 0.000 0.431 468 S N 0.962 116.695 115.700 0.056 0.000 2.326 468 S HA -0.170 4.300 4.470 0.000 0.000 0.211 468 S C 1.984 176.622 174.600 0.064 0.000 1.031 468 S CA 1.064 59.294 58.200 0.051 0.000 0.985 468 S CB -0.194 63.026 63.200 0.033 0.000 0.961 468 S HN 0.304 nan 8.310 nan 0.000 0.436 469 E N 0.427 120.663 120.200 0.059 0.000 2.136 469 E HA -0.261 4.089 4.350 0.000 0.000 0.202 469 E C 1.905 178.545 176.600 0.065 0.000 1.019 469 E CA 1.908 58.339 56.400 0.052 0.000 0.819 469 E CB -0.872 28.859 29.700 0.051 0.000 0.739 469 E HN 0.826 nan 8.360 nan 0.000 0.458 470 H N 0.704 119.778 119.070 0.007 0.000 2.353 470 H HA -0.004 4.552 4.556 0.000 0.000 0.300 470 H C 2.031 177.364 175.328 0.009 0.000 1.090 470 H CA 1.883 57.935 56.048 0.008 0.000 1.327 470 H CB 0.196 29.963 29.762 0.008 0.000 1.383 470 H HN -0.011 nan 8.280 nan 0.000 0.508 471 K N -0.413 120.056 120.400 0.115 0.000 2.097 471 K HA -0.099 4.221 4.320 0.000 0.000 0.206 471 K C 1.623 178.223 176.600 0.001 0.000 1.049 471 K CA 1.387 57.709 56.287 0.058 0.000 0.933 471 K CB 0.149 32.689 32.500 0.067 0.000 0.717 471 K HN 0.452 nan 8.250 nan 0.000 0.442 472 N N 0.041 118.740 118.700 -0.002 0.000 2.368 472 N HA -0.010 4.730 4.740 0.000 0.000 0.178 472 N C 1.695 177.185 175.510 -0.034 0.000 1.021 472 N CA 0.764 53.807 53.050 -0.012 0.000 0.875 472 N CB 0.104 38.592 38.487 0.001 0.000 1.020 472 N HN 0.139 nan 8.380 nan 0.000 0.433 473 R N 0.344 120.815 120.500 -0.048 0.000 2.075 473 R HA 0.241 4.581 4.340 0.000 0.000 0.220 473 R C 0.879 177.111 176.300 -0.114 0.000 1.118 473 R CA 0.793 56.857 56.100 -0.061 0.000 0.986 473 R CB 0.225 30.502 30.300 -0.038 0.000 0.884 473 R HN 0.201 nan 8.270 nan 0.000 0.439 474 G N -0.347 108.318 108.800 -0.225 0.000 2.353 474 G HA2 -0.132 3.828 3.960 0.000 0.000 0.424 474 G HA3 -0.132 3.828 3.960 0.000 0.000 0.424 474 G C -0.064 174.525 174.900 -0.518 0.000 1.320 474 G CA -0.444 44.467 45.100 -0.316 0.000 0.995 474 G HN 0.087 nan 8.290 nan 0.000 0.580 475 L N 0.769 121.777 121.223 -0.358 0.000 2.123 475 L HA -0.020 4.320 4.340 0.000 0.000 0.217 475 L C 2.519 179.398 176.870 0.016 0.000 1.081 475 L CA 3.806 58.560 54.840 -0.144 0.000 0.772 475 L CB -0.645 41.402 42.059 -0.019 0.000 0.890 475 L HN 1.425 nan 8.230 nan 0.000 0.437 476 G N -0.751 108.030 108.800 -0.031 0.000 2.956 476 G HA2 0.097 4.057 3.960 0.000 0.000 0.207 476 G HA3 0.097 4.057 3.960 0.000 0.000 0.207 476 G C 0.639 175.576 174.900 0.062 0.000 1.162 476 G CA -0.223 44.894 45.100 0.028 0.000 0.796 476 G HN 0.260 nan 8.290 nan 0.000 0.527 477 I N 1.559 122.189 120.570 0.099 0.000 2.325 477 I HA 0.529 4.699 4.170 0.000 0.000 0.291 477 I C 0.755 177.008 176.117 0.228 0.000 1.019 477 I CA -0.372 61.020 61.300 0.154 0.000 1.302 477 I CB 0.543 38.619 38.000 0.126 0.000 1.401 477 I HN 0.041 nan 8.210 nan 0.000 0.485 478 G N 6.413 115.279 108.800 0.110 0.000 2.827 478 G HA2 0.690 4.650 3.960 0.000 0.000 0.296 478 G HA3 0.690 4.650 3.960 0.000 0.000 0.296 478 G C -1.024 173.897 174.900 0.035 0.000 1.362 478 G CA -0.692 44.444 45.100 0.060 0.000 0.809 478 G HN 0.368 nan 8.290 nan 0.000 0.522 479 I N 0.694 121.269 120.570 0.009 0.000 2.396 479 I HA 0.291 4.461 4.170 0.000 0.000 0.292 479 I C -0.909 175.207 176.117 -0.001 0.000 0.999 479 I CA -0.454 60.845 61.300 -0.002 0.000 1.310 479 I CB 1.812 39.798 38.000 -0.023 0.000 1.404 479 I HN 0.271 nan 8.210 nan 0.000 0.496 480 D N 5.345 125.748 120.400 0.006 0.000 2.461 480 D HA 0.176 4.816 4.640 0.000 0.000 0.240 480 D C 0.898 177.179 176.300 -0.031 0.000 1.094 480 D CA -0.605 53.409 54.000 0.024 0.000 0.868 480 D CB 1.576 42.419 40.800 0.073 0.000 1.062 480 D HN 0.368 nan 8.370 nan 0.000 0.530 481 V N 2.001 121.824 119.914 -0.150 0.000 2.546 481 V HA -0.189 3.932 4.120 0.000 0.000 0.254 481 V C 1.622 177.514 176.094 -0.336 0.000 1.076 481 V CA 1.276 63.402 62.300 -0.291 0.000 1.087 481 V CB -1.135 30.415 31.823 -0.454 0.000 0.674 481 V HN 0.334 nan 8.190 nan 0.000 0.470 482 F N 0.570 120.517 119.950 -0.005 0.000 2.416 482 F HA 0.232 4.759 4.527 0.000 0.000 0.296 482 F C 2.386 178.184 175.800 -0.004 0.000 1.099 482 F CA 1.302 59.299 58.000 -0.006 0.000 1.427 482 F CB -0.304 38.692 39.000 -0.006 0.000 1.079 482 F HN 0.215 nan 8.300 nan 0.000 0.536 483 E N -0.184 120.099 120.200 0.138 0.000 2.318 483 E HA 0.150 4.500 4.350 0.000 0.000 0.193 483 E C 1.919 178.541 176.600 0.038 0.000 0.998 483 E CA 0.759 57.209 56.400 0.083 0.000 0.859 483 E CB -0.184 29.560 29.700 0.073 0.000 0.812 483 E HN 0.244 nan 8.360 nan 0.000 0.492 484 G N 1.058 109.863 108.800 0.008 0.000 2.180 484 G HA2 -0.375 3.585 3.960 0.000 0.000 0.263 484 G HA3 -0.375 3.585 3.960 0.000 0.000 0.263 484 G C 0.100 174.998 174.900 -0.003 0.000 0.989 484 G CA 1.282 46.377 45.100 -0.010 0.000 0.692 484 G HN 0.449 nan 8.290 nan 0.000 0.526 485 K N -1.960 118.443 120.400 0.006 0.000 2.533 485 K HA 0.730 5.050 4.320 0.000 0.000 0.284 485 K C -3.420 173.189 176.600 0.014 0.000 1.025 485 K CA -2.316 53.977 56.287 0.009 0.000 0.900 485 K CB 1.218 33.726 32.500 0.014 0.000 1.519 485 K HN -0.044 nan 8.250 nan 0.000 0.432 486 P HA 0.298 nan 4.420 nan 0.000 0.272 486 P C -1.252 176.067 177.300 0.031 0.000 1.240 486 P CA -0.266 62.850 63.100 0.026 0.000 0.791 486 P CB 0.928 32.647 31.700 0.031 0.000 0.978 487 A N 0.204 123.047 122.820 0.038 0.000 2.566 487 A HA 0.406 4.727 4.320 0.000 0.000 0.290 487 A C -1.590 176.018 177.584 0.040 0.000 1.071 487 A CA -0.467 51.592 52.037 0.037 0.000 0.658 487 A CB 0.648 19.672 19.000 0.040 0.000 1.285 487 A HN 0.437 nan 8.150 nan 0.000 0.427 488 D N 1.666 122.085 120.400 0.031 0.000 2.365 488 D HA 0.274 4.915 4.640 0.000 0.000 0.237 488 D C 0.935 177.255 176.300 0.032 0.000 1.190 488 D CA -0.387 53.630 54.000 0.027 0.000 0.867 488 D CB 0.659 41.468 40.800 0.015 0.000 1.050 488 D HN 0.374 nan 8.370 nan 0.000 0.491 489 M N 3.428 123.052 119.600 0.039 0.000 2.374 489 M HA -0.128 4.352 4.480 0.000 0.000 0.264 489 M C 1.484 177.802 176.300 0.031 0.000 1.067 489 M CA 0.560 55.883 55.300 0.040 0.000 1.103 489 M CB -0.329 32.298 32.600 0.045 0.000 1.402 489 M HN 0.395 nan 8.290 nan 0.000 0.444 490 L N 0.146 121.384 121.223 0.024 0.000 2.095 490 L HA -0.083 4.257 4.340 0.000 0.000 0.204 490 L C 2.199 179.077 176.870 0.014 0.000 1.080 490 L CA 1.566 56.416 54.840 0.017 0.000 0.759 490 L CB -0.855 41.211 42.059 0.012 0.000 0.914 490 L HN 0.323 nan 8.230 nan 0.000 0.439 491 E N -0.539 119.670 120.200 0.014 0.000 2.268 491 E HA -0.146 4.204 4.350 0.000 0.000 0.195 491 E C 1.405 178.012 176.600 0.013 0.000 0.995 491 E CA 0.535 56.942 56.400 0.011 0.000 0.836 491 E CB 0.101 29.808 29.700 0.011 0.000 0.763 491 E HN 0.305 nan 8.360 nan 0.000 0.491 492 K N -0.661 119.751 120.400 0.019 0.000 2.393 492 K HA 0.103 4.423 4.320 0.000 0.000 0.193 492 K C 1.321 177.932 176.600 0.017 0.000 1.026 492 K CA 0.727 57.026 56.287 0.021 0.000 1.064 492 K CB 0.929 33.450 32.500 0.035 0.000 0.833 492 K HN 0.246 nan 8.250 nan 0.000 0.521 493 G N 2.133 110.943 108.800 0.016 0.000 2.212 493 G HA2 -0.283 3.677 3.960 0.000 0.000 0.266 493 G HA3 -0.283 3.677 3.960 0.000 0.000 0.266 493 G C 0.323 175.234 174.900 0.020 0.000 0.978 493 G CA 0.229 45.337 45.100 0.013 0.000 0.632 493 G HN 0.353 nan 8.290 nan 0.000 0.537 494 I N 2.484 123.072 120.570 0.031 0.000 2.453 494 I HA 0.365 4.535 4.170 0.000 0.000 0.300 494 I C 1.081 177.219 176.117 0.035 0.000 1.159 494 I CA 0.183 61.508 61.300 0.042 0.000 1.379 494 I CB -0.496 37.542 38.000 0.064 0.000 1.460 494 I HN 0.383 nan 8.210 nan 0.000 0.601 495 I N 3.273 123.859 120.570 0.027 0.000 3.264 495 I HA 0.762 4.932 4.170 0.000 0.000 0.315 495 I C -0.841 175.287 176.117 0.018 0.000 1.154 495 I CA -0.839 60.474 61.300 0.022 0.000 0.962 495 I CB 2.441 40.451 38.000 0.016 0.000 1.265 495 I HN 0.436 nan 8.210 nan 0.000 0.463 496 E N 0.846 121.054 120.200 0.014 0.000 2.433 496 E HA 0.569 4.919 4.350 0.000 0.000 0.278 496 E C -3.118 173.486 176.600 0.006 0.000 0.976 496 E CA -2.258 54.148 56.400 0.010 0.000 0.793 496 E CB 1.904 31.610 29.700 0.010 0.000 1.311 496 E HN 0.260 nan 8.360 nan 0.000 0.460 497 P HA -0.050 nan 4.420 nan 0.000 0.265 497 P C 0.777 178.079 177.300 0.003 0.000 1.193 497 P CA -0.285 62.816 63.100 0.002 0.000 0.765 497 P CB 0.486 32.186 31.700 0.000 0.000 0.823 498 L N 4.325 125.550 121.223 0.003 0.000 2.362 498 L HA -0.105 4.235 4.340 0.000 0.000 0.219 498 L C 1.805 178.677 176.870 0.004 0.000 1.134 498 L CA 1.781 56.624 54.840 0.005 0.000 0.807 498 L CB -0.548 41.514 42.059 0.005 0.000 0.927 498 L HN 0.427 nan 8.230 nan 0.000 0.447 499 R N -0.707 119.795 120.500 0.003 0.000 2.093 499 R HA -0.076 4.265 4.340 0.000 0.000 0.224 499 R C 2.163 178.464 176.300 0.003 0.000 1.101 499 R CA 1.193 57.295 56.100 0.004 0.000 0.979 499 R CB -0.007 30.296 30.300 0.004 0.000 0.877 499 R HN 0.294 nan 8.270 nan 0.000 0.441 500 V N 1.970 121.885 119.914 0.002 0.000 2.255 500 V HA -0.301 3.819 4.120 0.000 0.000 0.247 500 V C 2.390 178.483 176.094 -0.002 0.000 1.051 500 V CA 1.837 64.136 62.300 -0.000 0.000 1.018 500 V CB -0.425 31.397 31.823 -0.000 0.000 0.641 500 V HN 0.291 nan 8.190 nan 0.000 0.445 501 K N 0.251 120.651 120.400 0.000 0.000 2.002 501 K HA -0.163 4.157 4.320 0.000 0.000 0.209 501 K C 2.164 178.766 176.600 0.003 0.000 1.048 501 K CA 1.501 57.788 56.287 0.000 0.000 0.930 501 K CB -0.475 32.027 32.500 0.004 0.000 0.714 501 K HN 0.442 nan 8.250 nan 0.000 0.438 502 K N 0.657 121.060 120.400 0.004 0.000 2.063 502 K HA -0.217 4.103 4.320 0.000 0.000 0.208 502 K C 2.245 178.849 176.600 0.007 0.000 1.048 502 K CA 1.480 57.771 56.287 0.006 0.000 0.928 502 K CB -0.039 32.463 32.500 0.004 0.000 0.713 502 K HN 0.028 nan 8.250 nan 0.000 0.442 503 Q N 0.524 120.327 119.800 0.004 0.000 2.245 503 Q HA 0.012 4.352 4.340 0.000 0.000 0.201 503 Q C 1.704 177.704 176.000 -0.000 0.000 0.955 503 Q CA 1.347 57.152 55.803 0.003 0.000 0.870 503 Q CB -0.054 28.685 28.738 0.002 0.000 0.945 503 Q HN 0.284 nan 8.270 nan 0.000 0.461 504 A N 0.736 123.553 122.820 -0.005 0.000 1.845 504 A HA -0.155 4.165 4.320 0.000 0.000 0.215 504 A C 1.886 179.461 177.584 -0.015 0.000 1.195 504 A CA 1.595 53.623 52.037 -0.015 0.000 0.616 504 A CB -0.792 18.195 19.000 -0.021 0.000 0.832 504 A HN 0.425 nan 8.150 nan 0.000 0.443 505 I N 0.056 120.626 120.570 -0.000 0.000 2.151 505 I HA -0.263 3.907 4.170 0.000 0.000 0.243 505 I C 2.379 178.517 176.117 0.036 0.000 1.080 505 I CA 2.076 63.392 61.300 0.026 0.000 1.339 505 I CB -1.369 36.671 38.000 0.066 0.000 1.039 505 I HN 0.425 nan 8.210 nan 0.000 0.409 506 K N 0.763 121.179 120.400 0.027 0.000 2.001 506 K HA -0.187 4.133 4.320 0.000 0.000 0.214 506 K C 2.396 179.008 176.600 0.020 0.000 1.050 506 K CA 2.215 58.519 56.287 0.027 0.000 0.934 506 K CB 0.014 32.524 32.500 0.017 0.000 0.718 506 K HN 0.154 nan 8.250 nan 0.000 0.443 507 S N 0.321 116.025 115.700 0.006 0.000 2.353 507 S HA -0.191 4.279 4.470 0.000 0.000 0.222 507 S C 1.959 176.554 174.600 -0.008 0.000 1.035 507 S CA 1.276 59.476 58.200 -0.000 0.000 1.025 507 S CB -0.430 62.766 63.200 -0.007 0.000 0.902 507 S HN 0.533 nan 8.310 nan 0.000 0.440 508 A N 2.146 124.949 122.820 -0.029 0.000 1.842 508 A HA -0.177 4.143 4.320 0.000 0.000 0.217 508 A C 2.419 179.971 177.584 -0.053 0.000 1.206 508 A CA 2.671 54.670 52.037 -0.062 0.000 0.630 508 A CB -1.501 17.428 19.000 -0.118 0.000 0.839 508 A HN 0.654 nan 8.150 nan 0.000 0.447 509 S N -0.156 115.518 115.700 -0.042 0.000 2.380 509 S HA -0.263 4.207 4.470 0.000 0.000 0.229 509 S C 1.703 176.345 174.600 0.070 0.000 1.043 509 S CA 1.613 59.830 58.200 0.027 0.000 1.038 509 S CB -0.671 62.637 63.200 0.180 0.000 0.872 509 S HN 0.582 nan 8.310 nan 0.000 0.456 510 E N 1.929 122.161 120.200 0.053 0.000 2.049 510 E HA -0.159 4.192 4.350 0.000 0.000 0.198 510 E C 2.530 179.159 176.600 0.048 0.000 1.007 510 E CA 1.453 57.884 56.400 0.051 0.000 0.809 510 E CB -0.643 29.077 29.700 0.033 0.000 0.749 510 E HN 0.691 nan 8.360 nan 0.000 0.450 511 A N 1.524 124.362 122.820 0.030 0.000 1.855 511 A HA -0.065 4.255 4.320 0.000 0.000 0.215 511 A C 2.471 180.080 177.584 0.042 0.000 1.191 511 A CA 2.110 54.163 52.037 0.026 0.000 0.613 511 A CB -0.807 18.198 19.000 0.008 0.000 0.829 511 A HN 0.285 nan 8.150 nan 0.000 0.442 512 A N 0.156 123.002 122.820 0.042 0.000 1.884 512 A HA -0.208 4.112 4.320 0.000 0.000 0.219 512 A C 2.128 179.793 177.584 0.136 0.000 1.197 512 A CA 1.878 53.964 52.037 0.082 0.000 0.637 512 A CB -0.822 18.220 19.000 0.070 0.000 0.827 512 A HN 0.527 nan 8.150 nan 0.000 0.450 513 I N -0.905 119.764 120.570 0.164 0.000 2.361 513 I HA -0.276 3.894 4.170 0.000 0.000 0.251 513 I C 2.698 178.873 176.117 0.097 0.000 1.133 513 I CA 1.685 63.083 61.300 0.164 0.000 1.413 513 I CB -0.287 37.816 38.000 0.171 0.000 1.073 513 I HN 0.517 nan 8.210 nan 0.000 0.424 514 M N 0.790 120.435 119.600 0.074 0.000 2.159 514 M HA -0.204 4.276 4.480 0.000 0.000 0.263 514 M C 2.247 178.573 176.300 0.044 0.000 1.063 514 M CA 1.981 57.312 55.300 0.051 0.000 1.110 514 M CB 0.026 32.650 32.600 0.040 0.000 1.374 514 M HN 0.140 nan 8.290 nan 0.000 0.411 515 I N 0.181 120.780 120.570 0.047 0.000 2.277 515 I HA -0.275 3.895 4.170 0.000 0.000 0.243 515 I C 2.137 178.275 176.117 0.035 0.000 1.094 515 I CA 0.889 62.212 61.300 0.039 0.000 1.393 515 I CB -0.427 37.596 38.000 0.039 0.000 1.078 515 I HN 0.298 nan 8.210 nan 0.000 0.417 516 L N 0.534 121.785 121.223 0.046 0.000 2.263 516 L HA -0.212 4.128 4.340 0.000 0.000 0.216 516 L C 2.434 179.313 176.870 0.014 0.000 1.111 516 L CA 1.311 56.167 54.840 0.027 0.000 0.773 516 L CB -0.526 41.556 42.059 0.039 0.000 0.906 516 L HN 0.245 nan 8.230 nan 0.000 0.439 517 R N -0.449 120.068 120.500 0.028 0.000 2.276 517 R HA 0.194 4.534 4.340 0.000 0.000 0.196 517 R C 0.415 176.725 176.300 0.018 0.000 0.961 517 R CA 0.125 56.240 56.100 0.024 0.000 1.024 517 R CB 0.198 30.520 30.300 0.036 0.000 0.940 517 R HN 0.284 nan 8.270 nan 0.000 0.480 518 I N 2.730 123.311 120.570 0.018 0.000 2.325 518 I HA 0.003 4.173 4.170 0.000 0.000 0.291 518 I C 0.564 176.691 176.117 0.015 0.000 1.019 518 I CA -0.094 61.217 61.300 0.019 0.000 1.302 518 I CB 1.055 39.068 38.000 0.022 0.000 1.401 518 I HN 0.064 nan 8.210 nan 0.000 0.485 519 D N 3.754 124.164 120.400 0.016 0.000 2.479 519 D HA 0.129 4.769 4.640 0.000 0.000 0.218 519 D C -0.320 175.999 176.300 0.033 0.000 1.177 519 D CA -0.012 53.997 54.000 0.014 0.000 0.830 519 D CB 0.509 41.309 40.800 -0.001 0.000 1.014 519 D HN 0.456 nan 8.370 nan 0.000 0.503 520 D N -0.389 120.037 120.400 0.043 0.000 2.836 520 D HA 0.335 4.975 4.640 0.000 0.000 0.215 520 D C -1.723 174.618 176.300 0.068 0.000 1.255 520 D CA -0.541 53.495 54.000 0.059 0.000 0.822 520 D CB 2.289 43.111 40.800 0.037 0.000 1.656 520 D HN -0.178 nan 8.370 nan 0.000 0.511 521 V N 4.233 124.214 119.914 0.112 0.000 2.525 521 V HA 0.526 4.646 4.120 0.000 0.000 0.299 521 V C -0.181 175.986 176.094 0.122 0.000 1.034 521 V CA -0.593 61.773 62.300 0.109 0.000 0.863 521 V CB 1.693 33.590 31.823 0.124 0.000 0.999 521 V HN 0.537 nan 8.190 nan 0.000 0.423 522 I N 4.422 125.030 120.570 0.063 0.000 2.437 522 I HA 0.704 4.874 4.170 0.000 0.000 0.279 522 I C 0.256 176.392 176.117 0.031 0.000 1.028 522 I CA -0.380 60.945 61.300 0.042 0.000 1.142 522 I CB 1.620 39.631 38.000 0.018 0.000 1.266 522 I HN 0.690 nan 8.210 nan 0.000 0.461 523 A N 4.044 126.891 122.820 0.044 0.000 2.325 523 A HA 0.842 5.162 4.320 0.000 0.000 0.333 523 A C 0.662 178.257 177.584 0.019 0.000 1.155 523 A CA -0.173 51.880 52.037 0.027 0.000 0.814 523 A CB 1.579 20.601 19.000 0.036 0.000 1.206 523 A HN 0.798 nan 8.150 nan 0.000 0.482 524 A N 1.180 124.006 122.820 0.009 0.000 1.901 524 A HA 0.410 4.730 4.320 0.000 0.000 0.210 524 A C 0.701 178.290 177.584 0.009 0.000 1.208 524 A CA 1.107 53.148 52.037 0.006 0.000 0.644 524 A CB 0.018 19.019 19.000 0.002 0.000 0.863 524 A HN 0.575 nan 8.150 nan 0.000 0.454 525 K N -1.102 119.304 120.400 0.010 0.000 2.834 525 K HA 0.655 4.975 4.320 0.000 0.000 0.259 525 K C -0.963 175.645 176.600 0.012 0.000 1.158 525 K CA 0.830 57.124 56.287 0.012 0.000 1.068 525 K CB 1.598 34.103 32.500 0.007 0.000 1.324 525 K HN 0.597 nan 8.250 nan 0.000 0.552 526 A N 0.000 122.832 122.820 0.021 0.000 2.254 526 A HA 0.000 4.320 4.320 0.000 0.000 0.244 526 A CA 0.000 52.048 52.037 0.019 0.000 0.836 526 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 526 A HN 0.000 nan 8.150 nan 0.000 0.486