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 2g4f_1_A DATA FIRST_RESID 1 DATA SEQUENCE AESTLGAAAA QSGRYFGTAI ASGKLGDSAY TTIASREFNM VTAENEMKID DATA SEQUENCE ATEPQRGQFN FSAGDRVYNW AVQNGKQVRG HTLAWHSAQP GWMQSLSGST DATA SEQUENCE LRQAMIDHIN GVMGHYKGKI AQWDVVNEAF SDDGSGGRRD SNLQRTGNDW DATA SEQUENCE IEVAFRTARA ADPAAKLcYN DYNIENWTWA KTQGVYNMVR DFKQRGVPID DATA SEQUENCE cVGFQSHFNS GSPYNSNFRT TLQNFAALGV DVAITELDIQ GASSSTYAAV DATA SEQUENCE TNDcLAVSRc LGITVWGVRD TDSWASGDTP LLFNGDGSKK AAYTAVLNAL DATA SEQUENCE NG 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.576 177.584 -0.013 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 2 E N -1.249 118.938 120.200 -0.021 0.000 3.453 2 E HA -0.153 4.197 4.350 -0.000 0.000 0.137 2 E C 1.335 177.922 176.600 -0.021 0.000 0.767 2 E CA 1.489 57.876 56.400 -0.022 0.000 2.966 2 E CB -1.495 28.196 29.700 -0.015 0.000 1.291 2 E HN 0.661 nan 8.360 nan 0.000 0.725 3 S N -0.315 115.379 115.700 -0.011 0.000 2.414 3 S HA 0.067 4.537 4.470 -0.000 0.000 0.227 3 S C 0.739 175.357 174.600 0.031 0.000 1.022 3 S CA 1.257 59.461 58.200 0.006 0.000 0.958 3 S CB 0.107 63.308 63.200 0.002 0.000 0.797 3 S HN 0.566 nan 8.310 nan 0.000 0.493 4 T N -1.043 113.511 114.554 -0.001 0.000 2.940 4 T HA 0.598 4.948 4.350 -0.000 0.000 0.288 4 T C 1.109 175.744 174.700 -0.108 0.000 1.033 4 T CA -0.775 61.320 62.100 -0.007 0.000 1.033 4 T CB 1.108 69.954 68.868 -0.037 0.000 1.079 4 T HN -0.028 nan 8.240 nan 0.000 0.496 5 L N 1.263 122.347 121.223 -0.231 0.000 1.989 5 L HA 0.059 4.399 4.340 -0.000 0.000 0.211 5 L C 3.004 179.785 176.870 -0.149 0.000 1.071 5 L CA 1.900 56.484 54.840 -0.428 0.000 0.749 5 L CB -1.089 40.439 42.059 -0.886 0.000 0.890 5 L HN 0.977 nan 8.230 nan 0.000 0.431 6 G N -0.655 108.133 108.800 -0.020 0.000 2.402 6 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 6 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 6 G C 1.770 176.718 174.900 0.081 0.000 1.162 6 G CA 0.762 45.945 45.100 0.140 0.000 0.777 6 G HN 0.465 nan 8.290 nan 0.000 0.539 7 A N 1.087 123.919 122.820 0.020 0.000 1.933 7 A HA 0.298 4.618 4.320 -0.000 0.000 0.218 7 A C 2.772 180.361 177.584 0.008 0.000 1.175 7 A CA 2.181 54.225 52.037 0.012 0.000 0.628 7 A CB -0.658 18.339 19.000 -0.007 0.000 0.814 7 A HN 0.723 nan 8.150 nan 0.000 0.444 8 A N -0.228 122.584 122.820 -0.014 0.000 1.929 8 A HA 0.252 4.572 4.320 -0.000 0.000 0.216 8 A C 2.483 180.074 177.584 0.011 0.000 1.176 8 A CA 1.767 53.792 52.037 -0.020 0.000 0.628 8 A CB -0.944 18.017 19.000 -0.065 0.000 0.816 8 A HN 0.997 nan 8.150 nan 0.000 0.444 9 A N 0.138 122.989 122.820 0.051 0.000 1.908 9 A HA 0.110 4.430 4.320 -0.000 0.000 0.218 9 A C 2.461 180.084 177.584 0.066 0.000 1.181 9 A CA 2.104 54.198 52.037 0.094 0.000 0.627 9 A CB -1.042 18.080 19.000 0.203 0.000 0.818 9 A HN 1.125 nan 8.150 nan 0.000 0.445 10 A N -0.835 122.028 122.820 0.072 0.000 2.070 10 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 10 A C 1.998 179.603 177.584 0.034 0.000 1.159 10 A CA 1.564 53.637 52.037 0.060 0.000 0.656 10 A CB -0.556 18.480 19.000 0.060 0.000 0.800 10 A HN 0.693 nan 8.150 nan 0.000 0.453 11 Q N 0.008 119.822 119.800 0.023 0.000 2.234 11 Q HA -0.131 4.209 4.340 -0.000 0.000 0.206 11 Q C 1.657 177.663 176.000 0.009 0.000 0.980 11 Q CA 1.633 57.443 55.803 0.011 0.000 0.869 11 Q CB -0.156 28.583 28.738 0.003 0.000 0.912 11 Q HN 0.810 nan 8.270 nan 0.000 0.436 12 S N -2.165 113.541 115.700 0.011 0.000 2.602 12 S HA 0.418 4.888 4.470 -0.000 0.000 0.240 12 S C 0.973 175.577 174.600 0.008 0.000 0.992 12 S CA 0.023 58.227 58.200 0.005 0.000 0.971 12 S CB 1.065 64.264 63.200 -0.002 0.000 0.855 12 S HN 0.443 nan 8.310 nan 0.000 0.481 13 G N 1.293 110.105 108.800 0.020 0.000 2.141 13 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.242 13 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.242 13 G C 0.075 174.997 174.900 0.036 0.000 0.982 13 G CA -0.122 44.995 45.100 0.029 0.000 0.662 13 G HN 0.596 nan 8.290 nan 0.000 0.527 14 R N -0.953 119.563 120.500 0.028 0.000 2.875 14 R HA 0.703 5.043 4.340 -0.000 0.000 0.251 14 R C -0.048 176.295 176.300 0.072 0.000 1.123 14 R CA -0.723 55.368 56.100 -0.016 0.000 1.064 14 R CB 0.880 31.133 30.300 -0.079 0.000 1.205 14 R HN 0.444 nan 8.270 nan 0.000 0.503 15 Y N -1.312 119.033 120.300 0.075 0.000 2.549 15 Y HA 0.646 5.195 4.550 -0.000 0.000 0.339 15 Y C -1.179 174.816 175.900 0.158 0.000 1.053 15 Y CA -1.685 56.478 58.100 0.105 0.000 1.105 15 Y CB 0.950 39.450 38.460 0.068 0.000 1.258 15 Y HN 0.394 nan 8.280 nan 0.000 0.478 16 F N 1.895 122.060 119.950 0.358 0.000 2.460 16 F HA 0.789 5.316 4.527 0.000 0.000 0.341 16 F C 0.082 176.199 175.800 0.528 0.000 1.130 16 F CA -0.758 57.466 58.000 0.373 0.000 0.962 16 F CB 1.444 40.590 39.000 0.242 0.000 1.171 16 F HN 0.929 nan 8.300 nan 0.000 0.436 17 G N 2.260 111.293 108.800 0.389 0.000 2.644 17 G HA2 0.605 4.565 3.960 -0.000 0.000 0.307 17 G HA3 0.605 4.565 3.960 -0.000 0.000 0.307 17 G C -1.327 173.462 174.900 -0.186 0.000 1.250 17 G CA -0.639 44.593 45.100 0.220 0.000 0.996 17 G HN 0.639 nan 8.290 nan 0.000 0.489 18 T N -1.826 112.433 114.554 -0.491 0.000 2.804 18 T HA 0.657 5.007 4.350 -0.000 0.000 0.290 18 T C -0.727 173.718 174.700 -0.426 0.000 1.099 18 T CA 0.120 61.810 62.100 -0.682 0.000 1.011 18 T CB 1.378 69.393 68.868 -1.422 0.000 1.291 18 T HN 1.197 nan 8.240 nan 0.000 0.523 19 A N 2.485 124.999 122.820 -0.510 0.000 2.289 19 A HA 0.685 5.005 4.320 -0.000 0.000 0.298 19 A C -0.477 176.828 177.584 -0.464 0.000 1.208 19 A CA -0.534 51.094 52.037 -0.682 0.000 0.845 19 A CB -0.066 18.038 19.000 -1.493 0.000 1.125 19 A HN 0.630 nan 8.150 nan 0.000 0.517 20 I N 1.545 121.916 120.570 -0.332 0.000 2.493 20 I HA 0.582 4.752 4.170 -0.000 0.000 0.298 20 I C 0.409 176.415 176.117 -0.186 0.000 0.998 20 I CA -0.433 60.749 61.300 -0.196 0.000 1.137 20 I CB 1.534 39.419 38.000 -0.191 0.000 1.310 20 I HN 0.700 nan 8.210 nan 0.000 0.445 21 A N 3.689 126.417 122.820 -0.152 0.000 2.311 21 A HA 0.473 4.793 4.320 -0.000 0.000 0.306 21 A C 0.857 178.321 177.584 -0.201 0.000 1.189 21 A CA -0.249 51.676 52.037 -0.185 0.000 0.791 21 A CB 0.909 19.774 19.000 -0.224 0.000 1.172 21 A HN 0.812 nan 8.150 nan 0.000 0.481 22 S N 2.290 117.913 115.700 -0.128 0.000 2.420 22 S HA -0.144 4.326 4.470 -0.000 0.000 0.237 22 S C 1.763 176.279 174.600 -0.139 0.000 1.023 22 S CA 1.795 59.931 58.200 -0.107 0.000 0.991 22 S CB -0.515 62.669 63.200 -0.026 0.000 0.792 22 S HN 1.256 nan 8.310 nan 0.000 0.488 23 G N 1.447 110.156 108.800 -0.152 0.000 2.443 23 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.219 23 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.219 23 G C 1.415 176.171 174.900 -0.241 0.000 1.131 23 G CA 0.434 45.440 45.100 -0.157 0.000 0.775 23 G HN 0.603 nan 8.290 nan 0.000 0.547 24 K N -0.084 120.074 120.400 -0.404 0.000 2.444 24 K HA 0.345 4.665 4.320 -0.000 0.000 0.193 24 K C 1.798 178.096 176.600 -0.504 0.000 1.024 24 K CA -0.281 55.623 56.287 -0.638 0.000 1.077 24 K CB 0.148 31.854 32.500 -1.323 0.000 0.833 24 K HN 0.234 nan 8.250 nan 0.000 0.517 25 L N -0.281 120.759 121.223 -0.305 0.000 2.465 25 L HA -0.035 4.305 4.340 -0.000 0.000 0.224 25 L C 1.792 178.610 176.870 -0.087 0.000 1.145 25 L CA 0.769 55.485 54.840 -0.207 0.000 0.834 25 L CB -0.106 41.823 42.059 -0.217 0.000 0.944 25 L HN 0.273 nan 8.230 nan 0.000 0.451 26 G N -1.495 107.255 108.800 -0.084 0.000 3.284 26 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.236 26 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.236 26 G C -0.068 174.815 174.900 -0.028 0.000 1.158 26 G CA -0.181 44.899 45.100 -0.034 0.000 0.774 26 G HN 0.119 nan 8.290 nan 0.000 0.545 27 D N 0.721 121.093 120.400 -0.046 0.000 2.373 27 D HA 0.250 4.890 4.640 -0.000 0.000 0.227 27 D C 1.575 177.915 176.300 0.066 0.000 1.091 27 D CA -0.289 53.705 54.000 -0.010 0.000 0.840 27 D CB 1.551 42.311 40.800 -0.067 0.000 1.060 27 D HN 0.061 nan 8.370 nan 0.000 0.502 28 S N 2.705 118.440 115.700 0.060 0.000 2.478 28 S HA 0.041 4.511 4.470 -0.000 0.000 0.222 28 S C 1.985 176.626 174.600 0.069 0.000 1.008 28 S CA 0.418 58.663 58.200 0.075 0.000 0.928 28 S CB 0.043 63.278 63.200 0.059 0.000 0.781 28 S HN 0.422 nan 8.310 nan 0.000 0.518 29 A N 1.363 124.219 122.820 0.061 0.000 1.908 29 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 29 A C 2.003 179.616 177.584 0.048 0.000 1.181 29 A CA 1.629 53.692 52.037 0.044 0.000 0.627 29 A CB -1.253 17.773 19.000 0.044 0.000 0.818 29 A HN 0.659 nan 8.150 nan 0.000 0.445 30 Y N 1.672 121.937 120.300 -0.059 0.000 2.163 30 Y HA -0.219 4.331 4.550 -0.000 0.000 0.288 30 Y C 2.864 178.715 175.900 -0.082 0.000 1.136 30 Y CA 2.603 60.648 58.100 -0.092 0.000 1.147 30 Y CB -0.484 37.906 38.460 -0.117 0.000 0.987 30 Y HN 0.439 nan 8.280 nan 0.000 0.509 31 T N -3.900 110.698 114.554 0.073 0.000 2.942 31 T HA -0.099 4.251 4.350 -0.000 0.000 0.265 31 T C 1.785 176.562 174.700 0.129 0.000 1.062 31 T CA 1.412 63.568 62.100 0.093 0.000 1.139 31 T CB -0.920 68.096 68.868 0.247 0.000 0.883 31 T HN 0.299 nan 8.240 nan 0.000 0.468 32 T N 2.521 117.109 114.554 0.056 0.000 2.652 32 T HA 0.020 4.370 4.350 -0.000 0.000 0.267 32 T C 1.886 176.562 174.700 -0.040 0.000 1.039 32 T CA 1.620 63.733 62.100 0.022 0.000 1.153 32 T CB -0.489 68.379 68.868 0.000 0.000 0.863 32 T HN 0.404 nan 8.240 nan 0.000 0.428 33 I N 1.310 121.798 120.570 -0.135 0.000 2.113 33 I HA -0.197 3.973 4.170 -0.000 0.000 0.238 33 I C 2.987 178.983 176.117 -0.202 0.000 1.070 33 I CA 1.316 62.447 61.300 -0.283 0.000 1.332 33 I CB -0.626 37.053 38.000 -0.536 0.000 1.044 33 I HN 0.193 nan 8.210 nan 0.000 0.402 34 A N -0.175 122.553 122.820 -0.153 0.000 1.908 34 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 34 A C 2.508 180.296 177.584 0.340 0.000 1.181 34 A CA 2.400 54.496 52.037 0.098 0.000 0.627 34 A CB -0.880 17.978 19.000 -0.238 0.000 0.818 34 A HN 0.416 nan 8.150 nan 0.000 0.445 35 S N -0.986 114.904 115.700 0.317 0.000 2.368 35 S HA -0.184 4.286 4.470 -0.000 0.000 0.225 35 S C 2.229 176.839 174.600 0.016 0.000 1.030 35 S CA 1.506 59.793 58.200 0.145 0.000 0.999 35 S CB -0.350 62.899 63.200 0.081 0.000 0.844 35 S HN 0.621 nan 8.310 nan 0.000 0.459 36 R N 0.114 120.601 120.500 -0.022 0.000 2.092 36 R HA -0.007 4.333 4.340 -0.000 0.000 0.231 36 R C 1.757 177.988 176.300 -0.115 0.000 1.119 36 R CA 1.446 57.507 56.100 -0.065 0.000 0.970 36 R CB -0.030 30.227 30.300 -0.071 0.000 0.864 36 R HN 0.356 nan 8.270 nan 0.000 0.440 37 E N -0.745 119.313 120.200 -0.237 0.000 2.251 37 E HA 0.053 4.403 4.350 -0.000 0.000 0.194 37 E C -0.279 175.943 176.600 -0.629 0.000 0.964 37 E CA 0.431 56.525 56.400 -0.511 0.000 0.868 37 E CB 0.326 29.517 29.700 -0.847 0.000 0.828 37 E HN 0.094 nan 8.360 nan 0.000 0.481 38 F N 1.879 121.899 119.950 0.117 0.000 2.480 38 F HA 0.233 4.760 4.527 0.000 0.000 0.329 38 F C 1.055 176.916 175.800 0.102 0.000 1.091 38 F CA -1.110 56.989 58.000 0.166 0.000 0.972 38 F CB 0.876 39.980 39.000 0.174 0.000 1.150 38 F HN -0.169 nan 8.300 nan 0.000 0.467 39 N N 1.064 119.943 118.700 0.298 0.000 2.214 39 N HA 0.292 5.032 4.740 -0.000 0.000 0.214 39 N C -0.577 174.986 175.510 0.090 0.000 1.132 39 N CA -0.019 53.122 53.050 0.151 0.000 0.856 39 N CB 0.641 39.205 38.487 0.129 0.000 1.020 39 N HN 0.609 nan 8.380 nan 0.000 0.509 40 M N 0.084 119.750 119.600 0.111 0.000 2.470 40 M HA 0.564 5.044 4.480 -0.000 0.000 0.285 40 M C -2.236 174.041 176.300 -0.039 0.000 1.213 40 M CA -0.727 54.524 55.300 -0.081 0.000 0.901 40 M CB 2.489 34.880 32.600 -0.349 0.000 1.718 40 M HN -0.189 nan 8.290 nan 0.000 0.469 41 V N 2.518 122.373 119.914 -0.099 0.000 2.686 41 V HA 0.713 4.833 4.120 -0.000 0.000 0.306 41 V C -0.812 175.207 176.094 -0.125 0.000 1.065 41 V CA -0.566 61.689 62.300 -0.075 0.000 0.894 41 V CB 2.449 34.287 31.823 0.024 0.000 1.004 41 V HN 0.903 nan 8.190 nan 0.000 0.424 42 T N 3.640 118.112 114.554 -0.137 0.000 2.823 42 T HA 0.663 5.013 4.350 -0.000 0.000 0.279 42 T C 0.115 174.736 174.700 -0.130 0.000 0.998 42 T CA -0.228 61.803 62.100 -0.115 0.000 0.994 42 T CB 1.657 70.504 68.868 -0.035 0.000 0.960 42 T HN 0.956 nan 8.240 nan 0.000 0.448 43 A N 2.057 124.840 122.820 -0.061 0.000 2.409 43 A HA 0.270 4.590 4.320 -0.000 0.000 0.267 43 A C 1.318 178.898 177.584 -0.006 0.000 1.127 43 A CA -0.373 51.644 52.037 -0.034 0.000 0.795 43 A CB 0.016 19.034 19.000 0.030 0.000 1.061 43 A HN 1.057 nan 8.150 nan 0.000 0.502 44 E N 2.055 122.181 120.200 -0.124 0.000 2.150 44 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 44 E C 0.689 177.368 176.600 0.132 0.000 0.985 44 E CA 1.529 57.827 56.400 -0.170 0.000 0.814 44 E CB 0.092 29.570 29.700 -0.371 0.000 0.752 44 E HN 0.801 nan 8.360 nan 0.000 0.466 45 N N -0.971 117.797 118.700 0.114 0.000 2.200 45 N HA -0.003 4.737 4.740 -0.000 0.000 0.233 45 N C 0.765 176.373 175.510 0.162 0.000 1.236 45 N CA 0.191 53.336 53.050 0.159 0.000 0.845 45 N CB 0.429 38.974 38.487 0.097 0.000 1.257 45 N HN -0.007 nan 8.380 nan 0.000 0.472 46 E N 0.589 120.873 120.200 0.140 0.000 2.427 46 E HA 0.183 4.533 4.350 -0.000 0.000 0.196 46 E C 0.979 177.712 176.600 0.223 0.000 1.028 46 E CA 0.700 57.194 56.400 0.156 0.000 0.864 46 E CB 0.101 29.881 29.700 0.132 0.000 0.813 46 E HN 0.280 nan 8.360 nan 0.000 0.514 47 M N 0.130 119.873 119.600 0.239 0.000 2.484 47 M HA 0.182 4.662 4.480 -0.000 0.000 0.307 47 M C -0.147 176.361 176.300 0.347 0.000 1.149 47 M CA -0.067 55.427 55.300 0.323 0.000 0.972 47 M CB 0.549 33.312 32.600 0.271 0.000 1.400 47 M HN -0.184 nan 8.290 nan 0.000 0.508 48 K N 0.370 120.936 120.400 0.277 0.000 2.120 48 K HA 0.311 4.631 4.320 -0.000 0.000 0.245 48 K C 0.982 177.739 176.600 0.263 0.000 1.024 48 K CA -0.299 56.143 56.287 0.258 0.000 0.906 48 K CB 1.393 34.033 32.500 0.233 0.000 1.051 48 K HN 0.082 nan 8.250 nan 0.000 0.491 49 I N 1.238 121.909 120.570 0.168 0.000 2.315 49 I HA -0.284 3.885 4.170 -0.000 0.000 0.248 49 I C 1.765 177.888 176.117 0.009 0.000 1.117 49 I CA 1.306 62.600 61.300 -0.010 0.000 1.404 49 I CB -0.388 37.393 38.000 -0.365 0.000 1.071 49 I HN 0.695 nan 8.210 nan 0.000 0.419 50 D N 1.496 121.878 120.400 -0.029 0.000 2.219 50 D HA -0.143 4.497 4.640 -0.000 0.000 0.205 50 D C 1.955 178.282 176.300 0.045 0.000 0.970 50 D CA 1.355 55.337 54.000 -0.030 0.000 0.851 50 D CB -0.324 40.430 40.800 -0.077 0.000 0.943 50 D HN 0.335 nan 8.370 nan 0.000 0.488 51 A N 0.227 123.104 122.820 0.095 0.000 2.021 51 A HA 0.038 4.358 4.320 -0.000 0.000 0.216 51 A C 2.208 179.864 177.584 0.121 0.000 1.163 51 A CA 1.664 53.767 52.037 0.111 0.000 0.676 51 A CB -0.534 18.551 19.000 0.141 0.000 0.818 51 A HN 0.410 nan 8.150 nan 0.000 0.453 52 T N -3.751 110.917 114.554 0.191 0.000 3.023 52 T HA 0.221 4.571 4.350 -0.000 0.000 0.249 52 T C 0.668 175.428 174.700 0.101 0.000 1.050 52 T CA 0.686 62.879 62.100 0.155 0.000 1.088 52 T CB 0.159 69.266 68.868 0.398 0.000 0.946 52 T HN 0.369 nan 8.240 nan 0.000 0.480 53 E N 1.964 122.269 120.200 0.176 0.000 3.935 53 E HA 0.229 4.579 4.350 -0.000 0.000 0.226 53 E C -2.145 174.559 176.600 0.173 0.000 1.220 53 E CA -1.898 54.502 56.400 0.000 0.000 1.226 53 E CB 1.391 31.134 29.700 0.073 0.000 1.237 53 E HN 0.166 nan 8.360 nan 0.000 0.417 54 P HA -0.136 nan 4.420 nan 0.000 0.223 54 P C 0.125 177.575 177.300 0.251 0.000 1.151 54 P CA 0.756 63.949 63.100 0.155 0.000 0.787 54 P CB 0.379 32.109 31.700 0.050 0.000 0.788 55 Q N -0.201 119.624 119.800 0.041 0.000 2.375 55 Q HA 0.337 4.677 4.340 -0.000 0.000 0.271 55 Q C -0.501 175.134 176.000 -0.608 0.000 1.074 55 Q CA -1.053 54.626 55.803 -0.206 0.000 0.808 55 Q CB 2.069 30.700 28.738 -0.178 0.000 1.327 55 Q HN -0.197 nan 8.270 nan 0.000 0.441 56 R N 1.637 121.408 120.500 -1.216 0.000 2.421 56 R HA 0.213 4.553 4.340 -0.000 0.000 0.305 56 R C 0.577 176.420 176.300 -0.761 0.000 1.039 56 R CA 1.650 56.848 56.100 -1.504 0.000 1.003 56 R CB -0.240 29.050 30.300 -1.682 0.000 0.959 56 R HN 1.007 nan 8.270 nan 0.000 0.427 57 G N 3.095 111.496 108.800 -0.664 0.000 2.199 57 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.254 57 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.254 57 G C -0.241 174.468 174.900 -0.319 0.000 0.982 57 G CA -0.044 44.823 45.100 -0.388 0.000 0.632 57 G HN 0.558 nan 8.290 nan 0.000 0.529 58 Q N 0.269 119.814 119.800 -0.425 0.000 2.456 58 Q HA 0.604 4.944 4.340 -0.000 0.000 0.252 58 Q C -0.280 175.530 176.000 -0.317 0.000 1.042 58 Q CA -0.397 55.263 55.803 -0.239 0.000 0.766 58 Q CB 0.521 29.150 28.738 -0.182 0.000 1.196 58 Q HN 0.340 nan 8.270 nan 0.000 0.504 59 F N 1.540 121.371 119.950 -0.198 0.000 2.380 59 F HA 0.315 4.841 4.527 -0.000 0.000 0.325 59 F C 1.142 176.627 175.800 -0.525 0.000 1.136 59 F CA -0.363 57.385 58.000 -0.421 0.000 1.171 59 F CB 0.836 39.472 39.000 -0.608 0.000 1.230 59 F HN 0.288 nan 8.300 nan 0.000 0.554 60 N N 1.439 119.836 118.700 -0.504 0.000 2.519 60 N HA 0.225 4.965 4.740 -0.000 0.000 0.286 60 N C -1.007 174.264 175.510 -0.398 0.000 1.079 60 N CA -0.425 52.421 53.050 -0.340 0.000 0.878 60 N CB 0.487 38.895 38.487 -0.132 0.000 1.375 60 N HN 0.358 nan 8.380 nan 0.000 0.514 61 F N 1.112 121.057 119.950 -0.007 0.000 2.661 61 F HA 0.311 4.838 4.527 -0.000 0.000 0.306 61 F C 2.011 177.867 175.800 0.094 0.000 1.094 61 F CA -0.206 57.776 58.000 -0.030 0.000 1.254 61 F CB 0.228 38.970 39.000 -0.430 0.000 1.040 61 F HN 0.368 nan 8.300 nan 0.000 0.562 62 S N 0.813 116.640 115.700 0.212 0.000 2.351 62 S HA -0.240 4.230 4.470 -0.000 0.000 0.220 62 S C 2.467 177.185 174.600 0.198 0.000 1.035 62 S CA 1.627 59.939 58.200 0.186 0.000 1.031 62 S CB -0.612 62.659 63.200 0.118 0.000 0.928 62 S HN 0.379 nan 8.310 nan 0.000 0.433 63 A N 1.215 124.136 122.820 0.169 0.000 1.969 63 A HA 0.128 4.448 4.320 -0.000 0.000 0.218 63 A C 2.279 179.984 177.584 0.201 0.000 1.169 63 A CA 1.661 53.787 52.037 0.149 0.000 0.635 63 A CB -1.259 17.807 19.000 0.110 0.000 0.810 63 A HN 0.527 nan 8.150 nan 0.000 0.445 64 G N -0.182 108.791 108.800 0.289 0.000 2.404 64 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.215 64 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.215 64 G C 1.073 176.223 174.900 0.416 0.000 1.174 64 G CA 1.106 46.423 45.100 0.361 0.000 0.780 64 G HN 0.440 nan 8.290 nan 0.000 0.537 65 D N -0.106 120.573 120.400 0.466 0.000 2.178 65 D HA -0.041 4.599 4.640 -0.000 0.000 0.202 65 D C 2.340 178.860 176.300 0.366 0.000 0.974 65 D CA 0.413 54.693 54.000 0.467 0.000 0.841 65 D CB -0.149 40.890 40.800 0.398 0.000 0.953 65 D HN 0.280 nan 8.370 nan 0.000 0.478 66 R N 0.570 121.234 120.500 0.274 0.000 2.066 66 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 66 R C 2.084 178.521 176.300 0.228 0.000 1.131 66 R CA 0.891 57.121 56.100 0.216 0.000 0.955 66 R CB -0.184 30.208 30.300 0.154 0.000 0.851 66 R HN 0.008 nan 8.270 nan 0.000 0.432 67 V N 0.362 120.396 119.914 0.200 0.000 2.343 67 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 67 V C 2.001 178.231 176.094 0.226 0.000 1.051 67 V CA 1.907 64.315 62.300 0.180 0.000 1.036 67 V CB -0.739 31.145 31.823 0.103 0.000 0.654 67 V HN 0.414 nan 8.190 nan 0.000 0.451 68 Y N 1.993 122.377 120.300 0.141 0.000 2.145 68 Y HA -0.227 4.323 4.550 0.000 0.000 0.286 68 Y C 2.487 178.463 175.900 0.126 0.000 1.145 68 Y CA 2.113 60.274 58.100 0.102 0.000 1.148 68 Y CB -0.342 38.199 38.460 0.135 0.000 0.981 68 Y HN 0.284 nan 8.280 nan 0.000 0.507 69 N N -0.582 118.194 118.700 0.126 0.000 2.309 69 N HA -0.192 4.548 4.740 -0.000 0.000 0.182 69 N C 1.503 177.009 175.510 -0.006 0.000 1.018 69 N CA 1.339 54.402 53.050 0.023 0.000 0.876 69 N CB -0.961 37.630 38.487 0.173 0.000 0.972 69 N HN 0.650 nan 8.380 nan 0.000 0.434 70 W N 2.111 123.377 121.300 -0.058 0.000 2.379 70 W HA -0.036 4.624 4.660 -0.000 0.000 0.307 70 W C 2.344 178.804 176.519 -0.099 0.000 1.200 70 W CA 2.134 59.450 57.345 -0.048 0.000 1.297 70 W CB -0.373 29.083 29.460 -0.007 0.000 1.140 70 W HN 0.052 nan 8.180 nan 0.000 0.507 71 A N -0.219 122.643 122.820 0.070 0.000 1.908 71 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 71 A C 2.048 179.421 177.584 -0.352 0.000 1.181 71 A CA 2.340 54.302 52.037 -0.125 0.000 0.627 71 A CB -1.266 17.704 19.000 -0.049 0.000 0.818 71 A HN 0.245 nan 8.150 nan 0.000 0.445 72 V N -0.430 119.244 119.914 -0.400 0.000 2.407 72 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 72 V C 2.509 178.432 176.094 -0.285 0.000 1.041 72 V CA 2.038 64.106 62.300 -0.387 0.000 1.040 72 V CB -0.569 30.892 31.823 -0.603 0.000 0.671 72 V HN 0.673 nan 8.190 nan 0.000 0.455 73 Q N -0.003 119.626 119.800 -0.285 0.000 2.291 73 Q HA -0.111 4.229 4.340 -0.000 0.000 0.206 73 Q C 1.043 176.842 176.000 -0.335 0.000 0.976 73 Q CA 1.084 56.733 55.803 -0.256 0.000 0.875 73 Q CB -0.086 28.522 28.738 -0.217 0.000 0.927 73 Q HN 0.584 nan 8.270 nan 0.000 0.450 74 N N -0.907 117.500 118.700 -0.489 0.000 2.321 74 N HA 0.109 4.849 4.740 -0.000 0.000 0.242 74 N C 0.210 175.520 175.510 -0.333 0.000 1.141 74 N CA 0.675 53.419 53.050 -0.510 0.000 0.864 74 N CB 1.500 39.415 38.487 -0.952 0.000 1.100 74 N HN 0.320 nan 8.380 nan 0.000 0.510 75 G N 1.070 109.721 108.800 -0.249 0.000 2.162 75 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 75 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 75 G C 0.043 174.864 174.900 -0.132 0.000 0.976 75 G CA 0.396 45.400 45.100 -0.160 0.000 0.655 75 G HN 0.296 nan 8.290 nan 0.000 0.533 76 K N 0.402 120.702 120.400 -0.166 0.000 2.098 76 K HA 0.640 4.960 4.320 -0.000 0.000 0.258 76 K C 0.765 177.290 176.600 -0.126 0.000 0.973 76 K CA -0.504 55.717 56.287 -0.110 0.000 0.898 76 K CB 1.143 33.597 32.500 -0.076 0.000 1.057 76 K HN 0.368 nan 8.250 nan 0.000 0.447 77 Q N 0.278 120.014 119.800 -0.107 0.000 2.316 77 Q HA 0.466 4.806 4.340 -0.000 0.000 0.215 77 Q C -0.793 175.113 176.000 -0.158 0.000 1.020 77 Q CA -0.777 54.949 55.803 -0.128 0.000 0.970 77 Q CB 1.252 29.912 28.738 -0.129 0.000 1.187 77 Q HN 0.221 nan 8.270 nan 0.000 0.546 78 V N 1.280 121.100 119.914 -0.157 0.000 2.577 78 V HA 0.367 4.487 4.120 -0.000 0.000 0.303 78 V C -0.830 175.110 176.094 -0.257 0.000 1.042 78 V CA -0.798 61.399 62.300 -0.172 0.000 0.872 78 V CB 1.787 33.564 31.823 -0.076 0.000 0.998 78 V HN 0.656 nan 8.190 nan 0.000 0.423 79 R N 2.694 123.029 120.500 -0.276 0.000 2.297 79 R HA 0.610 4.950 4.340 -0.000 0.000 0.308 79 R C 0.452 176.495 176.300 -0.428 0.000 1.029 79 R CA -0.426 55.484 56.100 -0.317 0.000 0.929 79 R CB 1.379 31.555 30.300 -0.206 0.000 1.046 79 R HN 0.860 nan 8.270 nan 0.000 0.461 80 G N 1.298 109.630 108.800 -0.781 0.000 2.353 80 G HA2 0.202 4.162 3.960 -0.000 0.000 0.284 80 G HA3 0.202 4.162 3.960 -0.000 0.000 0.284 80 G C -1.019 173.741 174.900 -0.233 0.000 1.172 80 G CA -0.097 44.297 45.100 -1.176 0.000 0.854 80 G HN 0.655 nan 8.290 nan 0.000 0.485 81 H N 0.197 119.231 119.070 -0.060 0.000 3.172 81 H HA 0.588 5.144 4.556 0.000 0.000 0.322 81 H C -0.663 174.808 175.328 0.237 0.000 1.003 81 H CA -0.178 55.937 56.048 0.113 0.000 1.466 81 H CB 1.742 31.537 29.762 0.055 0.000 1.673 81 H HN 0.677 nan 8.280 nan 0.000 0.512 82 T N 4.063 118.660 114.554 0.071 0.000 2.840 82 T HA 0.254 4.604 4.350 -0.000 0.000 0.317 82 T C 0.286 175.122 174.700 0.227 0.000 1.401 82 T CA -0.640 61.517 62.100 0.096 0.000 1.028 82 T CB 1.025 69.664 68.868 -0.382 0.000 1.317 82 T HN 0.492 nan 8.240 nan 0.000 0.495 83 L N 1.670 123.010 121.223 0.195 0.000 2.202 83 L HA 0.574 4.914 4.340 -0.000 0.000 0.205 83 L C 1.198 178.211 176.870 0.239 0.000 1.083 83 L CA 0.374 55.325 54.840 0.186 0.000 0.790 83 L CB -0.069 41.955 42.059 -0.058 0.000 0.942 83 L HN 0.707 nan 8.230 nan 0.000 0.452 84 A N -1.031 121.916 122.820 0.212 0.000 2.385 84 A HA 0.549 4.869 4.320 -0.000 0.000 0.290 84 A C -2.053 175.794 177.584 0.439 0.000 1.094 84 A CA -0.197 52.023 52.037 0.306 0.000 0.729 84 A CB 0.986 20.221 19.000 0.392 0.000 1.194 84 A HN 0.159 nan 8.150 nan 0.000 0.442 85 W N 3.949 125.312 121.300 0.104 0.000 3.479 85 W HA 0.357 5.017 4.660 -0.000 0.000 0.304 85 W C 0.721 177.224 176.519 -0.027 0.000 1.243 85 W CA -0.947 56.443 57.345 0.076 0.000 1.202 85 W CB 0.931 30.365 29.460 -0.044 0.000 1.346 85 W HN 0.856 nan 8.180 nan 0.000 0.539 86 H N 0.974 120.118 119.070 0.123 0.000 2.423 86 H HA 0.078 4.634 4.556 0.000 0.000 0.297 86 H C 0.526 175.586 175.328 -0.446 0.000 1.075 86 H CA 1.426 57.370 56.048 -0.173 0.000 1.342 86 H CB -0.311 29.411 29.762 -0.066 0.000 1.395 86 H HN 0.124 nan 8.280 nan 0.000 0.530 87 S N -1.053 113.689 115.700 -1.597 0.000 2.704 87 S HA 0.604 5.074 4.470 -0.000 0.000 0.305 87 S C 0.669 174.521 174.600 -1.247 0.000 1.107 87 S CA -0.293 57.124 58.200 -1.305 0.000 0.993 87 S CB 2.083 64.525 63.200 -1.264 0.000 1.110 87 S HN 0.815 nan 8.310 nan 0.000 0.534 88 A N -0.200 122.166 122.820 -0.757 0.000 2.872 88 A HA -0.167 4.153 4.320 -0.000 0.000 0.273 88 A C 0.173 177.568 177.584 -0.315 0.000 1.442 88 A CA 0.924 52.709 52.037 -0.421 0.000 0.801 88 A CB -2.697 16.132 19.000 -0.286 0.000 1.031 88 A HN 0.801 nan 8.150 nan 0.000 0.582 89 Q N 0.171 119.749 119.800 -0.370 0.000 2.259 89 Q HA 0.510 4.850 4.340 -0.000 0.000 0.246 89 Q C -2.050 173.724 176.000 -0.376 0.000 0.920 89 Q CA -1.781 53.788 55.803 -0.390 0.000 0.895 89 Q CB 1.106 29.594 28.738 -0.417 0.000 1.220 89 Q HN 0.538 nan 8.270 nan 0.000 0.439 90 P HA -0.022 nan 4.420 nan 0.000 0.274 90 P C 0.353 177.366 177.300 -0.478 0.000 1.256 90 P CA -0.056 62.784 63.100 -0.433 0.000 0.795 90 P CB 0.553 31.971 31.700 -0.470 0.000 1.038 91 G N 0.981 109.628 108.800 -0.255 0.000 2.491 91 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 91 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 91 G C 1.417 176.230 174.900 -0.145 0.000 1.180 91 G CA 0.640 45.648 45.100 -0.153 0.000 0.774 91 G HN 0.770 nan 8.290 nan 0.000 0.562 92 W N 0.001 121.253 121.300 -0.080 0.000 2.364 92 W HA -0.011 4.648 4.660 -0.001 0.000 0.281 92 W C 2.053 178.523 176.519 -0.082 0.000 1.219 92 W CA 1.133 58.432 57.345 -0.077 0.000 1.220 92 W CB -0.724 28.687 29.460 -0.082 0.000 1.127 92 W HN 0.289 nan 8.180 nan 0.000 0.556 93 M N 1.264 120.314 119.600 -0.917 0.000 2.287 93 M HA -0.110 4.370 4.480 -0.000 0.000 0.266 93 M C 2.442 178.502 176.300 -0.398 0.000 1.079 93 M CA 1.481 56.291 55.300 -0.818 0.000 1.146 93 M CB -0.195 31.643 32.600 -1.271 0.000 1.374 93 M HN -0.047 nan 8.290 nan 0.000 0.435 94 Q N -0.463 119.123 119.800 -0.355 0.000 2.170 94 Q HA -0.121 4.219 4.340 -0.000 0.000 0.203 94 Q C 1.798 177.713 176.000 -0.143 0.000 0.976 94 Q CA 1.819 57.486 55.803 -0.227 0.000 0.858 94 Q CB -0.066 28.551 28.738 -0.200 0.000 0.907 94 Q HN 0.469 nan 8.270 nan 0.000 0.433 95 S N 0.279 115.916 115.700 -0.105 0.000 2.481 95 S HA 0.021 4.491 4.470 -0.000 0.000 0.231 95 S C 0.665 175.246 174.600 -0.032 0.000 0.996 95 S CA 0.398 58.569 58.200 -0.048 0.000 0.942 95 S CB 0.049 63.247 63.200 -0.004 0.000 0.768 95 S HN 0.209 nan 8.310 nan 0.000 0.520 96 L N 1.731 122.930 121.223 -0.040 0.000 2.379 96 L HA 0.457 4.797 4.340 -0.000 0.000 0.269 96 L C 0.433 177.275 176.870 -0.046 0.000 1.084 96 L CA -0.484 54.348 54.840 -0.013 0.000 0.802 96 L CB 1.339 43.416 42.059 0.030 0.000 1.175 96 L HN 0.158 nan 8.230 nan 0.000 0.448 97 S N 0.244 115.926 115.700 -0.030 0.000 2.720 97 S HA 0.870 5.340 4.470 -0.000 0.000 0.287 97 S C 0.118 174.703 174.600 -0.025 0.000 1.168 97 S CA -0.192 57.983 58.200 -0.043 0.000 0.832 97 S CB 1.455 64.631 63.200 -0.039 0.000 1.166 97 S HN 1.119 nan 8.310 nan 0.000 0.493 98 G N 1.896 110.678 108.800 -0.030 0.000 2.614 98 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.303 98 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.303 98 G C 1.153 176.055 174.900 0.003 0.000 1.270 98 G CA 1.885 46.978 45.100 -0.012 0.000 0.988 98 G HN 2.138 nan 8.290 nan 0.000 0.551 99 S N -1.493 114.215 115.700 0.014 0.000 2.402 99 S HA -0.061 4.409 4.470 -0.000 0.000 0.229 99 S C 2.231 176.851 174.600 0.032 0.000 1.021 99 S CA 2.398 60.613 58.200 0.026 0.000 0.974 99 S CB -0.718 62.497 63.200 0.025 0.000 0.800 99 S HN 1.064 nan 8.310 nan 0.000 0.484 100 T N 2.934 117.505 114.554 0.029 0.000 2.746 100 T HA 0.026 4.376 4.350 -0.000 0.000 0.267 100 T C 1.666 176.400 174.700 0.057 0.000 1.039 100 T CA 1.317 63.442 62.100 0.042 0.000 1.142 100 T CB -0.563 68.328 68.868 0.038 0.000 0.866 100 T HN 0.315 nan 8.240 nan 0.000 0.444 101 L N 1.423 122.666 121.223 0.033 0.000 2.093 101 L HA 0.101 4.441 4.340 -0.000 0.000 0.208 101 L C 2.447 179.338 176.870 0.035 0.000 1.085 101 L CA 1.632 56.485 54.840 0.022 0.000 0.755 101 L CB -0.632 41.402 42.059 -0.042 0.000 0.904 101 L HN -0.024 nan 8.230 nan 0.000 0.435 102 R N -0.244 120.277 120.500 0.036 0.000 2.096 102 R HA -0.235 4.105 4.340 -0.000 0.000 0.240 102 R C 2.356 178.708 176.300 0.088 0.000 1.139 102 R CA 2.034 58.173 56.100 0.065 0.000 0.952 102 R CB -0.882 29.458 30.300 0.067 0.000 0.854 102 R HN 0.476 nan 8.270 nan 0.000 0.436 103 Q N -0.306 119.542 119.800 0.080 0.000 2.124 103 Q HA 0.050 4.390 4.340 -0.000 0.000 0.202 103 Q C 1.853 177.925 176.000 0.120 0.000 0.977 103 Q CA 2.085 57.940 55.803 0.087 0.000 0.850 103 Q CB -0.462 28.316 28.738 0.066 0.000 0.901 103 Q HN 0.445 nan 8.270 nan 0.000 0.429 104 A N 0.066 122.973 122.820 0.144 0.000 1.930 104 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 104 A C 2.116 179.840 177.584 0.233 0.000 1.175 104 A CA 1.537 53.708 52.037 0.225 0.000 0.627 104 A CB -0.644 18.553 19.000 0.329 0.000 0.815 104 A HN 0.565 nan 8.150 nan 0.000 0.443 105 M N -0.494 119.203 119.600 0.163 0.000 2.086 105 M HA -0.136 4.344 4.480 -0.000 0.000 0.261 105 M C 1.953 178.372 176.300 0.197 0.000 1.067 105 M CA 1.920 57.322 55.300 0.170 0.000 1.116 105 M CB -0.308 32.376 32.600 0.140 0.000 1.348 105 M HN 0.420 nan 8.290 nan 0.000 0.407 106 I N 0.491 121.155 120.570 0.156 0.000 2.226 106 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 106 I C 1.781 177.978 176.117 0.133 0.000 1.100 106 I CA 1.302 62.676 61.300 0.122 0.000 1.374 106 I CB -0.625 37.431 38.000 0.094 0.000 1.057 106 I HN 0.293 nan 8.210 nan 0.000 0.413 107 D N -0.345 120.157 120.400 0.169 0.000 2.149 107 D HA -0.253 4.387 4.640 -0.000 0.000 0.198 107 D C 1.984 178.467 176.300 0.306 0.000 0.990 107 D CA 1.476 55.599 54.000 0.205 0.000 0.839 107 D CB -0.367 40.556 40.800 0.205 0.000 0.948 107 D HN 0.426 nan 8.370 nan 0.000 0.460 108 H N 0.275 119.500 119.070 0.259 0.000 2.326 108 H HA 0.002 4.558 4.556 0.000 0.000 0.301 108 H C 2.149 177.591 175.328 0.190 0.000 1.081 108 H CA 1.290 57.543 56.048 0.343 0.000 1.334 108 H CB -0.307 29.619 29.762 0.273 0.000 1.385 108 H HN 0.054 nan 8.280 nan 0.000 0.504 109 I N 0.319 120.942 120.570 0.088 0.000 2.091 109 I HA -0.364 3.806 4.170 -0.000 0.000 0.239 109 I C 2.163 178.188 176.117 -0.154 0.000 1.061 109 I CA 1.533 62.776 61.300 -0.095 0.000 1.317 109 I CB -0.458 37.508 38.000 -0.056 0.000 1.031 109 I HN 0.359 nan 8.210 nan 0.000 0.401 110 N N 1.114 119.774 118.700 -0.067 0.000 2.091 110 N HA -0.170 4.570 4.740 -0.000 0.000 0.193 110 N C 1.796 177.217 175.510 -0.148 0.000 1.021 110 N CA 1.838 54.840 53.050 -0.080 0.000 0.862 110 N CB -0.810 37.667 38.487 -0.017 0.000 1.018 110 N HN 0.517 nan 8.380 nan 0.000 0.429 111 G N 0.086 108.764 108.800 -0.203 0.000 2.396 111 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.214 111 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.214 111 G C 1.737 176.354 174.900 -0.471 0.000 1.166 111 G CA 0.538 45.333 45.100 -0.508 0.000 0.793 111 G HN 0.203 nan 8.290 nan 0.000 0.533 112 V N 1.134 120.844 119.914 -0.340 0.000 2.323 112 V HA -0.092 4.028 4.120 -0.000 0.000 0.244 112 V C 2.894 178.959 176.094 -0.049 0.000 1.041 112 V CA 1.752 63.997 62.300 -0.091 0.000 1.025 112 V CB -0.326 31.433 31.823 -0.107 0.000 0.656 112 V HN 0.334 nan 8.190 nan 0.000 0.451 113 M N 0.107 119.578 119.600 -0.214 0.000 2.229 113 M HA -0.036 4.444 4.480 -0.000 0.000 0.264 113 M C 2.300 178.563 176.300 -0.063 0.000 1.063 113 M CA 1.817 57.031 55.300 -0.143 0.000 1.114 113 M CB -0.905 31.508 32.600 -0.312 0.000 1.387 113 M HN 0.485 nan 8.290 nan 0.000 0.420 114 G N -0.437 108.278 108.800 -0.141 0.000 2.476 114 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.218 114 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.218 114 G C 1.213 175.985 174.900 -0.213 0.000 1.164 114 G CA 1.582 46.592 45.100 -0.150 0.000 0.768 114 G HN 0.501 nan 8.290 nan 0.000 0.560 115 H N -0.971 117.818 119.070 -0.468 0.000 2.423 115 H HA 0.009 4.565 4.556 -0.000 0.000 0.297 115 H C 1.182 176.042 175.328 -0.781 0.000 1.075 115 H CA 1.138 56.716 56.048 -0.783 0.000 1.342 115 H CB -0.013 28.821 29.762 -1.546 0.000 1.395 115 H HN 0.426 nan 8.280 nan 0.000 0.530 116 Y N 0.354 120.520 120.300 -0.223 0.000 2.607 116 Y HA 0.228 4.778 4.550 -0.000 0.000 0.266 116 Y C 0.535 176.379 175.900 -0.094 0.000 1.178 116 Y CA -0.511 57.473 58.100 -0.193 0.000 1.226 116 Y CB -0.017 38.455 38.460 0.020 0.000 1.144 116 Y HN -0.026 nan 8.280 nan 0.000 0.528 117 K N 0.564 120.954 120.400 -0.015 0.000 2.472 117 K HA 0.177 4.497 4.320 -0.000 0.000 0.280 117 K C 1.259 177.873 176.600 0.024 0.000 1.028 117 K CA 1.205 57.505 56.287 0.022 0.000 1.045 117 K CB -0.055 32.423 32.500 -0.037 0.000 0.902 117 K HN 0.599 nan 8.250 nan 0.000 0.478 118 G N 3.637 112.478 108.800 0.069 0.000 2.168 118 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.263 118 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.263 118 G C 0.392 175.331 174.900 0.065 0.000 0.977 118 G CA 0.850 45.985 45.100 0.058 0.000 0.659 118 G HN 0.748 nan 8.290 nan 0.000 0.533 119 K N -0.702 119.744 120.400 0.076 0.000 2.402 119 K HA 0.367 4.687 4.320 -0.000 0.000 0.204 119 K C 0.286 176.953 176.600 0.110 0.000 1.056 119 K CA -0.200 56.150 56.287 0.105 0.000 1.069 119 K CB 1.052 33.564 32.500 0.020 0.000 0.888 119 K HN 0.311 nan 8.250 nan 0.000 0.546 120 I N 1.188 121.788 120.570 0.051 0.000 2.382 120 I HA 0.203 4.373 4.170 -0.000 0.000 0.286 120 I C 1.147 177.224 176.117 -0.066 0.000 1.002 120 I CA -0.291 60.951 61.300 -0.097 0.000 1.135 120 I CB 1.142 38.947 38.000 -0.324 0.000 1.288 120 I HN -0.021 nan 8.210 nan 0.000 0.448 121 A N 6.371 129.136 122.820 -0.092 0.000 1.858 121 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 121 A C 0.823 178.390 177.584 -0.028 0.000 1.190 121 A CA 1.331 53.338 52.037 -0.049 0.000 0.617 121 A CB -0.007 18.939 19.000 -0.090 0.000 0.827 121 A HN 0.768 nan 8.150 nan 0.000 0.443 122 Q N -3.275 116.462 119.800 -0.105 0.000 2.372 122 Q HA 0.494 4.834 4.340 -0.000 0.000 0.273 122 Q C -1.936 173.997 176.000 -0.112 0.000 1.078 122 Q CA -0.325 55.466 55.803 -0.020 0.000 0.806 122 Q CB 2.149 30.891 28.738 0.008 0.000 1.332 122 Q HN 0.560 nan 8.270 nan 0.000 0.435 123 W N 1.449 122.780 121.300 0.051 0.000 2.587 123 W HA 0.318 4.979 4.660 0.000 0.000 0.324 123 W C -0.713 175.832 176.519 0.044 0.000 1.040 123 W CA -0.518 56.852 57.345 0.040 0.000 1.222 123 W CB 1.589 31.069 29.460 0.033 0.000 1.381 123 W HN 0.456 nan 8.180 nan 0.000 0.483 124 D N 3.489 124.090 120.400 0.336 0.000 2.383 124 D HA 0.033 4.673 4.640 -0.000 0.000 0.245 124 D C 1.107 177.521 176.300 0.190 0.000 1.263 124 D CA 0.261 54.384 54.000 0.205 0.000 0.936 124 D CB 1.190 42.077 40.800 0.145 0.000 1.053 124 D HN 0.108 nan 8.370 nan 0.000 0.507 125 V N 2.179 122.127 119.914 0.056 0.000 2.270 125 V HA -0.113 4.006 4.120 -0.000 0.000 0.245 125 V C 1.080 177.089 176.094 -0.142 0.000 1.043 125 V CA 1.021 63.210 62.300 -0.185 0.000 1.014 125 V CB 0.085 31.494 31.823 -0.691 0.000 0.645 125 V HN 0.284 nan 8.190 nan 0.000 0.447 126 V N 0.558 120.416 119.914 -0.094 0.000 2.680 126 V HA 0.512 4.632 4.120 -0.000 0.000 0.309 126 V C -0.772 175.348 176.094 0.042 0.000 1.052 126 V CA -0.720 61.641 62.300 0.102 0.000 0.908 126 V CB 1.766 33.704 31.823 0.192 0.000 1.001 126 V HN 0.466 nan 8.190 nan 0.000 0.431 127 N N 2.035 120.761 118.700 0.043 0.000 2.346 127 N HA 0.369 5.109 4.740 -0.000 0.000 0.289 127 N C -0.463 175.096 175.510 0.082 0.000 1.027 127 N CA -0.460 52.445 53.050 -0.241 0.000 0.864 127 N CB 1.304 39.334 38.487 -0.761 0.000 1.370 127 N HN 0.759 nan 8.380 nan 0.000 0.481 128 E N 1.254 121.504 120.200 0.082 0.000 2.271 128 E HA -0.245 4.105 4.350 -0.000 0.000 0.223 128 E C -0.107 176.825 176.600 0.553 0.000 1.223 128 E CA 0.570 57.193 56.400 0.372 0.000 0.704 128 E CB -1.359 28.722 29.700 0.634 0.000 1.194 128 E HN 0.611 nan 8.360 nan 0.000 0.375 129 A N -0.160 123.032 122.820 0.620 0.000 2.132 129 A HA 0.186 4.506 4.320 -0.000 0.000 0.213 129 A C 0.474 178.193 177.584 0.226 0.000 1.154 129 A CA 0.498 52.848 52.037 0.521 0.000 0.753 129 A CB 0.242 19.524 19.000 0.470 0.000 0.826 129 A HN 0.225 nan 8.150 nan 0.000 0.469 130 F N -0.460 119.611 119.950 0.202 0.000 2.403 130 F HA 0.511 5.038 4.527 0.001 0.000 0.326 130 F C 1.025 176.839 175.800 0.024 0.000 1.081 130 F CA -0.532 57.519 58.000 0.085 0.000 1.041 130 F CB 1.335 40.369 39.000 0.056 0.000 1.234 130 F HN -0.027 nan 8.300 nan 0.000 0.503 131 S N 0.026 115.830 115.700 0.174 0.000 2.652 131 S HA 0.229 4.699 4.470 -0.000 0.000 0.270 131 S C 0.200 174.837 174.600 0.062 0.000 1.243 131 S CA -0.689 57.558 58.200 0.079 0.000 0.999 131 S CB 0.638 63.863 63.200 0.041 0.000 0.973 131 S HN 0.596 nan 8.310 nan 0.000 0.544 132 D N 0.889 121.310 120.400 0.035 0.000 2.369 132 D HA 0.064 4.704 4.640 -0.000 0.000 0.211 132 D C 0.599 176.890 176.300 -0.016 0.000 1.077 132 D CA 0.178 54.178 54.000 -0.000 0.000 0.842 132 D CB 0.025 40.847 40.800 0.036 0.000 0.947 132 D HN 0.770 nan 8.370 nan 0.000 0.509 133 D N 0.288 120.689 120.400 0.000 0.000 2.392 133 D HA -0.019 4.621 4.640 -0.000 0.000 0.228 133 D C 1.621 177.913 176.300 -0.012 0.000 1.003 133 D CA 0.823 54.819 54.000 -0.007 0.000 0.917 133 D CB -0.294 40.507 40.800 0.000 0.000 0.890 133 D HN 0.200 nan 8.370 nan 0.000 0.532 134 G N -0.203 108.589 108.800 -0.014 0.000 2.176 134 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.253 134 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.253 134 G C 1.167 176.076 174.900 0.015 0.000 0.979 134 G CA 0.834 45.927 45.100 -0.012 0.000 0.641 134 G HN 0.713 nan 8.290 nan 0.000 0.530 135 S N -0.306 115.410 115.700 0.027 0.000 2.470 135 S HA 0.378 4.848 4.470 -0.000 0.000 0.225 135 S C 2.418 177.057 174.600 0.064 0.000 1.006 135 S CA 1.559 59.782 58.200 0.038 0.000 0.934 135 S CB 0.037 63.257 63.200 0.033 0.000 0.778 135 S HN 2.387 nan 8.310 nan 0.000 0.517 136 G N 0.504 109.362 108.800 0.097 0.000 2.184 136 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.264 136 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.264 136 G C 0.409 175.485 174.900 0.293 0.000 0.975 136 G CA 0.077 45.269 45.100 0.154 0.000 0.642 136 G HN 1.097 nan 8.290 nan 0.000 0.536 137 G N -0.875 108.040 108.800 0.192 0.000 2.522 137 G HA2 0.595 4.555 3.960 -0.000 0.000 0.304 137 G HA3 0.595 4.555 3.960 -0.000 0.000 0.304 137 G C 0.243 175.111 174.900 -0.053 0.000 1.210 137 G CA -0.796 44.362 45.100 0.097 0.000 0.960 137 G HN 0.322 nan 8.290 nan 0.000 0.497 138 R N -0.006 120.321 120.500 -0.287 0.000 2.679 138 R HA 0.070 4.410 4.340 -0.000 0.000 0.268 138 R C 0.810 177.014 176.300 -0.160 0.000 1.044 138 R CA -0.258 55.586 56.100 -0.426 0.000 1.105 138 R CB 0.483 30.617 30.300 -0.277 0.000 0.989 138 R HN 0.639 nan 8.270 nan 0.000 0.447 139 R N 1.624 122.057 120.500 -0.112 0.000 2.543 139 R HA -0.059 4.281 4.340 -0.000 0.000 0.277 139 R C -0.489 175.772 176.300 -0.065 0.000 1.074 139 R CA -0.180 55.882 56.100 -0.064 0.000 1.076 139 R CB 0.466 30.721 30.300 -0.076 0.000 0.993 139 R HN 0.422 nan 8.270 nan 0.000 0.459 140 D N 2.767 123.123 120.400 -0.074 0.000 2.365 140 D HA 0.110 4.750 4.640 -0.000 0.000 0.237 140 D C -1.028 175.213 176.300 -0.098 0.000 1.190 140 D CA -0.011 53.947 54.000 -0.071 0.000 0.867 140 D CB 0.640 41.407 40.800 -0.055 0.000 1.050 140 D HN 0.560 nan 8.370 nan 0.000 0.491 141 S N 2.617 118.247 115.700 -0.117 0.000 2.732 141 S HA 0.349 4.819 4.470 -0.000 0.000 0.293 141 S C 1.150 175.645 174.600 -0.175 0.000 1.159 141 S CA -0.759 57.358 58.200 -0.138 0.000 0.847 141 S CB 1.007 64.125 63.200 -0.137 0.000 1.169 141 S HN 0.351 nan 8.310 nan 0.000 0.501 142 N N 1.079 119.670 118.700 -0.182 0.000 2.166 142 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 142 N C 1.576 176.910 175.510 -0.294 0.000 1.019 142 N CA 1.519 54.453 53.050 -0.194 0.000 0.856 142 N CB -1.176 37.211 38.487 -0.167 0.000 0.993 142 N HN 0.630 nan 8.380 nan 0.000 0.426 143 L N -0.173 120.774 121.223 -0.461 0.000 1.989 143 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 143 L C 2.882 179.141 176.870 -1.018 0.000 1.071 143 L CA 1.677 55.999 54.840 -0.863 0.000 0.749 143 L CB -0.650 40.569 42.059 -1.400 0.000 0.890 143 L HN 0.231 nan 8.230 nan 0.000 0.431 144 Q N 0.584 119.939 119.800 -0.741 0.000 2.096 144 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 144 Q C 2.160 178.085 176.000 -0.125 0.000 0.982 144 Q CA 1.628 57.273 55.803 -0.263 0.000 0.850 144 Q CB -0.170 28.564 28.738 -0.006 0.000 0.901 144 Q HN 0.231 nan 8.270 nan 0.000 0.422 145 R N -0.276 120.135 120.500 -0.148 0.000 2.355 145 R HA -0.075 4.265 4.340 -0.000 0.000 0.219 145 R C 1.627 177.886 176.300 -0.067 0.000 1.107 145 R CA 1.344 57.392 56.100 -0.085 0.000 1.021 145 R CB -0.306 29.942 30.300 -0.087 0.000 0.852 145 R HN 0.523 nan 8.270 nan 0.000 0.475 146 T N -3.113 111.386 114.554 -0.093 0.000 3.100 146 T HA 0.229 4.579 4.350 -0.000 0.000 0.253 146 T C 0.730 175.457 174.700 0.045 0.000 1.118 146 T CA 0.333 62.416 62.100 -0.028 0.000 1.058 146 T CB 0.736 69.584 68.868 -0.035 0.000 0.953 146 T HN 0.300 nan 8.240 nan 0.000 0.515 147 G N 0.957 109.803 108.800 0.077 0.000 2.627 147 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.680 147 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.680 147 G C -0.102 174.948 174.900 0.250 0.000 1.341 147 G CA -0.328 44.851 45.100 0.132 0.000 0.835 147 G HN 0.116 nan 8.290 nan 0.000 0.643 148 N N 0.374 119.186 118.700 0.187 0.000 2.348 148 N HA -0.113 4.627 4.740 -0.000 0.000 0.185 148 N C 1.788 177.402 175.510 0.174 0.000 1.019 148 N CA 1.925 55.088 53.050 0.189 0.000 0.880 148 N CB 0.131 38.677 38.487 0.099 0.000 0.965 148 N HN 0.674 nan 8.380 nan 0.000 0.437 149 D N -0.511 119.990 120.400 0.169 0.000 2.324 149 D HA -0.114 4.526 4.640 -0.000 0.000 0.235 149 D C 1.643 178.039 176.300 0.160 0.000 1.095 149 D CA -0.100 53.976 54.000 0.126 0.000 0.871 149 D CB -1.088 39.771 40.800 0.098 0.000 0.906 149 D HN 0.581 nan 8.370 nan 0.000 0.522 150 W N 0.934 122.288 121.300 0.090 0.000 2.402 150 W HA -0.013 4.646 4.660 -0.000 0.000 0.286 150 W C 1.388 177.992 176.519 0.141 0.000 1.221 150 W CA 0.003 57.403 57.345 0.093 0.000 1.257 150 W CB -0.894 28.611 29.460 0.075 0.000 1.120 150 W HN -0.077 nan 8.180 nan 0.000 0.551 151 I N 1.498 121.696 120.570 -0.620 0.000 2.163 151 I HA -0.282 3.888 4.170 -0.000 0.000 0.240 151 I C 2.791 178.950 176.117 0.069 0.000 1.081 151 I CA 2.260 63.255 61.300 -0.510 0.000 1.353 151 I CB -0.734 37.003 38.000 -0.438 0.000 1.054 151 I HN 0.015 nan 8.210 nan 0.000 0.407 152 E N 1.204 121.428 120.200 0.041 0.000 2.110 152 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 152 E C 2.258 178.844 176.600 -0.023 0.000 0.988 152 E CA 1.399 57.709 56.400 -0.150 0.000 0.804 152 E CB 0.142 29.629 29.700 -0.354 0.000 0.745 152 E HN 0.264 nan 8.360 nan 0.000 0.458 153 V N 1.337 121.271 119.914 0.033 0.000 2.427 153 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 153 V C 2.523 178.659 176.094 0.070 0.000 1.051 153 V CA 1.659 63.996 62.300 0.061 0.000 1.048 153 V CB -0.764 31.120 31.823 0.102 0.000 0.666 153 V HN 0.462 nan 8.190 nan 0.000 0.456 154 A N -0.344 122.524 122.820 0.080 0.000 1.908 154 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 154 A C 2.039 179.561 177.584 -0.102 0.000 1.181 154 A CA 1.966 54.005 52.037 0.004 0.000 0.627 154 A CB -0.730 18.258 19.000 -0.020 0.000 0.818 154 A HN 0.469 nan 8.150 nan 0.000 0.445 155 F N -0.231 119.708 119.950 -0.019 0.000 2.186 155 F HA -0.077 4.450 4.527 -0.000 0.000 0.299 155 F C 2.625 178.400 175.800 -0.042 0.000 1.090 155 F CA 1.573 59.556 58.000 -0.028 0.000 1.307 155 F CB -0.191 38.769 39.000 -0.067 0.000 1.019 155 F HN 0.109 nan 8.300 nan 0.000 0.489 156 R N -0.645 119.918 120.500 0.105 0.000 2.092 156 R HA -0.088 4.252 4.340 -0.000 0.000 0.231 156 R C 2.076 178.394 176.300 0.029 0.000 1.119 156 R CA 1.754 57.881 56.100 0.046 0.000 0.970 156 R CB -1.002 29.304 30.300 0.010 0.000 0.864 156 R HN 0.221 nan 8.270 nan 0.000 0.440 157 T N 1.271 115.836 114.554 0.019 0.000 2.652 157 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 157 T C 2.015 176.701 174.700 -0.023 0.000 1.039 157 T CA 1.635 63.736 62.100 0.001 0.000 1.153 157 T CB -0.310 68.561 68.868 0.005 0.000 0.863 157 T HN 0.372 nan 8.240 nan 0.000 0.428 158 A N 1.777 124.568 122.820 -0.049 0.000 1.902 158 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 158 A C 2.246 179.819 177.584 -0.017 0.000 1.181 158 A CA 2.131 54.117 52.037 -0.086 0.000 0.623 158 A CB -0.603 18.309 19.000 -0.146 0.000 0.818 158 A HN 0.356 nan 8.150 nan 0.000 0.443 159 R N 0.349 120.872 120.500 0.039 0.000 2.096 159 R HA -0.111 4.229 4.340 -0.000 0.000 0.240 159 R C 2.106 178.424 176.300 0.030 0.000 1.139 159 R CA 2.319 58.452 56.100 0.056 0.000 0.952 159 R CB -0.957 29.385 30.300 0.069 0.000 0.854 159 R HN 0.389 nan 8.270 nan 0.000 0.436 160 A N -0.021 122.808 122.820 0.015 0.000 1.930 160 A HA 0.068 4.388 4.320 -0.000 0.000 0.217 160 A C 2.369 179.950 177.584 -0.004 0.000 1.175 160 A CA 1.591 53.632 52.037 0.007 0.000 0.627 160 A CB -0.944 18.059 19.000 0.005 0.000 0.815 160 A HN 0.521 nan 8.150 nan 0.000 0.443 161 A N -1.115 121.693 122.820 -0.021 0.000 1.898 161 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 161 A C 0.950 178.518 177.584 -0.027 0.000 1.181 161 A CA 1.698 53.711 52.037 -0.040 0.000 0.620 161 A CB -0.086 18.865 19.000 -0.081 0.000 0.819 161 A HN 0.396 nan 8.150 nan 0.000 0.442 162 D N -2.443 117.953 120.400 -0.006 0.000 2.330 162 D HA 0.349 4.989 4.640 -0.000 0.000 0.249 162 D C -2.441 173.895 176.300 0.060 0.000 1.306 162 D CA -1.757 52.265 54.000 0.036 0.000 0.956 162 D CB 1.296 42.144 40.800 0.081 0.000 1.261 162 D HN -0.072 nan 8.370 nan 0.000 0.544 163 P HA -0.010 nan 4.420 nan 0.000 0.222 163 P C 1.028 178.370 177.300 0.070 0.000 1.147 163 P CA 0.667 63.800 63.100 0.055 0.000 0.790 163 P CB 0.336 32.059 31.700 0.038 0.000 0.780 164 A N -0.551 122.313 122.820 0.075 0.000 2.067 164 A HA 0.286 4.606 4.320 -0.000 0.000 0.217 164 A C 1.380 179.027 177.584 0.105 0.000 1.156 164 A CA 0.631 52.715 52.037 0.079 0.000 0.683 164 A CB -0.992 18.050 19.000 0.069 0.000 0.808 164 A HN 0.251 nan 8.150 nan 0.000 0.455 165 A N 0.478 123.386 122.820 0.146 0.000 2.354 165 A HA 0.470 4.790 4.320 -0.000 0.000 0.269 165 A C 0.147 177.842 177.584 0.184 0.000 1.109 165 A CA -0.496 51.659 52.037 0.196 0.000 0.800 165 A CB 0.209 19.426 19.000 0.361 0.000 1.045 165 A HN 0.344 nan 8.150 nan 0.000 0.489 166 K N 1.892 122.394 120.400 0.169 0.000 2.379 166 K HA 0.273 4.593 4.320 -0.000 0.000 0.284 166 K C -0.935 175.809 176.600 0.240 0.000 1.044 166 K CA 0.229 56.621 56.287 0.175 0.000 0.974 166 K CB 0.471 33.057 32.500 0.143 0.000 0.962 166 K HN 0.570 nan 8.250 nan 0.000 0.474 167 L N 3.979 125.366 121.223 0.273 0.000 2.264 167 L HA 0.319 4.659 4.340 -0.000 0.000 0.289 167 L C -0.293 176.847 176.870 0.449 0.000 1.044 167 L CA -0.881 54.190 54.840 0.384 0.000 0.807 167 L CB 1.123 43.466 42.059 0.474 0.000 1.192 167 L HN 0.609 nan 8.230 nan 0.000 0.425 168 c N 2.201 121.059 118.600 0.430 0.000 2.411 168 c HA 0.397 4.967 4.570 -0.000 0.000 0.330 168 c C -0.135 174.255 174.090 0.500 0.000 1.224 168 c CA -0.848 55.696 56.329 0.358 0.000 1.770 168 c CB 1.311 43.928 42.510 0.178 0.000 2.297 168 c HN 0.599 nan 8.230 nan 0.000 0.507 169 Y N 3.076 123.578 120.300 0.336 0.000 2.327 169 Y HA 0.456 5.006 4.550 0.000 0.000 0.336 169 Y C -0.003 175.902 175.900 0.008 0.000 1.035 169 Y CA -0.004 58.254 58.100 0.263 0.000 1.165 169 Y CB 0.313 38.879 38.460 0.178 0.000 1.181 169 Y HN 0.782 nan 8.280 nan 0.000 0.494 170 N N 4.126 122.297 118.700 -0.883 0.000 2.321 170 N HA 0.422 5.162 4.740 -0.000 0.000 0.299 170 N C -2.071 172.961 175.510 -0.797 0.000 1.048 170 N CA -0.373 52.272 53.050 -0.674 0.000 0.836 170 N CB 1.211 39.483 38.487 -0.359 0.000 1.269 170 N HN 0.724 nan 8.380 nan 0.000 0.486 171 D N 0.302 120.402 120.400 -0.500 0.000 2.648 171 D HA 0.195 4.835 4.640 -0.000 0.000 0.244 171 D C -1.421 174.827 176.300 -0.088 0.000 1.244 171 D CA -0.335 53.513 54.000 -0.254 0.000 0.772 171 D CB 0.850 41.543 40.800 -0.178 0.000 1.379 171 D HN 0.415 nan 8.370 nan 0.000 0.428 172 Y N -0.034 120.279 120.300 0.022 0.000 2.534 172 Y HA 0.511 5.061 4.550 -0.000 0.000 0.329 172 Y C 0.857 176.841 175.900 0.142 0.000 1.154 172 Y CA -0.784 57.362 58.100 0.076 0.000 1.192 172 Y CB 0.507 39.060 38.460 0.155 0.000 1.275 172 Y HN 0.591 nan 8.280 nan 0.000 0.491 173 N N 0.504 119.375 118.700 0.284 0.000 2.714 173 N HA -0.237 4.503 4.740 -0.000 0.000 0.250 173 N C -0.163 175.601 175.510 0.423 0.000 1.117 173 N CA 0.920 54.182 53.050 0.354 0.000 0.719 173 N CB -1.090 37.452 38.487 0.092 0.000 1.081 173 N HN 0.795 nan 8.380 nan 0.000 0.557 174 I N -3.653 117.121 120.570 0.341 0.000 3.877 174 I HA 0.279 4.449 4.170 -0.000 0.000 0.332 174 I C 0.887 177.322 176.117 0.530 0.000 1.525 174 I CA -0.375 61.156 61.300 0.385 0.000 1.146 174 I CB 0.539 38.662 38.000 0.205 0.000 1.137 174 I HN -0.129 nan 8.210 nan 0.000 0.424 175 E N 1.032 121.467 120.200 0.392 0.000 2.170 175 E HA 0.054 4.404 4.350 -0.000 0.000 0.191 175 E C 0.743 177.385 176.600 0.069 0.000 0.981 175 E CA 0.360 56.888 56.400 0.214 0.000 0.830 175 E CB 0.007 29.599 29.700 -0.180 0.000 0.775 175 E HN 0.385 nan 8.360 nan 0.000 0.470 176 N N 0.681 119.177 118.700 -0.338 0.000 2.430 176 N HA -0.071 4.669 4.740 -0.000 0.000 0.265 176 N C 0.055 175.405 175.510 -0.268 0.000 1.100 176 N CA -0.071 52.576 53.050 -0.671 0.000 0.961 176 N CB 0.361 37.650 38.487 -1.997 0.000 1.075 176 N HN 0.290 nan 8.380 nan 0.000 0.478 177 W N 3.572 124.723 121.300 -0.249 0.000 2.392 177 W HA -0.177 4.484 4.660 0.001 0.000 0.279 177 W C 1.162 177.605 176.519 -0.126 0.000 1.225 177 W CA 1.767 59.030 57.345 -0.136 0.000 1.233 177 W CB 0.207 29.581 29.460 -0.143 0.000 1.122 177 W HN 0.616 nan 8.180 nan 0.000 0.561 178 T N -2.901 111.506 114.554 -0.244 0.000 3.100 178 T HA -0.044 4.306 4.350 -0.000 0.000 0.253 178 T C 0.416 175.093 174.700 -0.039 0.000 1.118 178 T CA -0.212 61.763 62.100 -0.209 0.000 1.058 178 T CB -0.576 68.233 68.868 -0.098 0.000 0.953 178 T HN -0.073 nan 8.240 nan 0.000 0.515 179 W N 1.438 122.689 121.300 -0.082 0.000 2.190 179 W HA 0.686 5.346 4.660 0.000 0.000 0.330 179 W C 1.638 178.101 176.519 -0.094 0.000 1.299 179 W CA -1.464 55.849 57.345 -0.053 0.000 1.215 179 W CB 0.233 29.695 29.460 0.003 0.000 1.147 179 W HN 0.241 nan 8.180 nan 0.000 0.563 180 A N 3.084 126.005 122.820 0.168 0.000 1.859 180 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 180 A C 2.136 179.756 177.584 0.059 0.000 1.198 180 A CA 2.257 54.332 52.037 0.064 0.000 0.629 180 A CB -0.726 18.304 19.000 0.051 0.000 0.830 180 A HN 0.711 nan 8.150 nan 0.000 0.446 181 K N -1.186 119.271 120.400 0.095 0.000 2.059 181 K HA -0.196 4.124 4.320 -0.000 0.000 0.212 181 K C 2.124 178.727 176.600 0.005 0.000 1.050 181 K CA 2.110 58.433 56.287 0.059 0.000 0.927 181 K CB -0.462 32.078 32.500 0.067 0.000 0.714 181 K HN 0.551 nan 8.250 nan 0.000 0.447 182 T N 1.376 116.010 114.554 0.134 0.000 2.635 182 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 182 T C 1.804 176.534 174.700 0.050 0.000 1.040 182 T CA 1.370 63.573 62.100 0.172 0.000 1.156 182 T CB -0.198 68.787 68.868 0.196 0.000 0.863 182 T HN 0.294 nan 8.240 nan 0.000 0.430 183 Q N 0.402 120.142 119.800 -0.099 0.000 2.172 183 Q HA 0.069 4.409 4.340 -0.000 0.000 0.200 183 Q C 2.725 178.682 176.000 -0.073 0.000 0.964 183 Q CA 1.340 57.051 55.803 -0.154 0.000 0.855 183 Q CB -0.953 27.651 28.738 -0.223 0.000 0.918 183 Q HN 0.638 nan 8.270 nan 0.000 0.444 184 G N 0.197 108.931 108.800 -0.109 0.000 2.422 184 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.218 184 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.218 184 G C 1.585 176.207 174.900 -0.463 0.000 1.146 184 G CA 0.839 45.860 45.100 -0.132 0.000 0.769 184 G HN 0.267 nan 8.290 nan 0.000 0.547 185 V N -0.332 119.154 119.914 -0.714 0.000 2.407 185 V HA -0.102 4.018 4.120 -0.000 0.000 0.245 185 V C 2.210 178.232 176.094 -0.120 0.000 1.041 185 V CA 1.415 63.313 62.300 -0.669 0.000 1.040 185 V CB -0.689 30.894 31.823 -0.400 0.000 0.671 185 V HN 0.433 nan 8.190 nan 0.000 0.455 186 Y N 2.330 122.596 120.300 -0.057 0.000 2.081 186 Y HA -0.301 4.248 4.550 -0.000 0.000 0.280 186 Y C 2.531 178.289 175.900 -0.237 0.000 1.163 186 Y CA 2.220 60.151 58.100 -0.281 0.000 1.135 186 Y CB -0.483 37.744 38.460 -0.389 0.000 0.970 186 Y HN 0.300 nan 8.280 nan 0.000 0.498 187 N N 0.048 118.615 118.700 -0.221 0.000 2.166 187 N HA -0.229 4.511 4.740 -0.000 0.000 0.186 187 N C 2.057 177.393 175.510 -0.290 0.000 1.019 187 N CA 1.728 54.631 53.050 -0.244 0.000 0.856 187 N CB -0.618 37.816 38.487 -0.089 0.000 0.993 187 N HN 0.564 nan 8.380 nan 0.000 0.426 188 M N 0.554 119.968 119.600 -0.310 0.000 2.086 188 M HA -0.121 4.359 4.480 -0.000 0.000 0.261 188 M C 1.673 177.549 176.300 -0.707 0.000 1.067 188 M CA 1.373 56.374 55.300 -0.499 0.000 1.116 188 M CB 0.001 32.294 32.600 -0.512 0.000 1.348 188 M HN -0.128 nan 8.290 nan 0.000 0.407 189 V N 0.587 120.192 119.914 -0.514 0.000 2.343 189 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 189 V C 2.567 178.508 176.094 -0.255 0.000 1.051 189 V CA 1.982 64.085 62.300 -0.328 0.000 1.036 189 V CB -1.016 30.777 31.823 -0.049 0.000 0.654 189 V HN 0.522 nan 8.190 nan 0.000 0.451 190 R N 0.060 120.318 120.500 -0.404 0.000 2.094 190 R HA -0.273 4.067 4.340 -0.000 0.000 0.239 190 R C 2.208 178.407 176.300 -0.169 0.000 1.137 190 R CA 2.575 58.467 56.100 -0.347 0.000 0.943 190 R CB -0.668 29.323 30.300 -0.515 0.000 0.850 190 R HN 0.655 nan 8.270 nan 0.000 0.433 191 D N -0.486 119.818 120.400 -0.160 0.000 2.104 191 D HA -0.191 4.449 4.640 -0.000 0.000 0.194 191 D C 1.833 178.200 176.300 0.112 0.000 0.994 191 D CA 1.303 55.284 54.000 -0.032 0.000 0.830 191 D CB -0.125 40.658 40.800 -0.028 0.000 0.959 191 D HN 0.091 nan 8.370 nan 0.000 0.452 192 F N 1.059 120.934 119.950 -0.126 0.000 2.065 192 F HA -0.134 4.393 4.527 -0.001 0.000 0.298 192 F C 2.365 178.100 175.800 -0.108 0.000 1.112 192 F CA 1.038 58.960 58.000 -0.130 0.000 1.212 192 F CB -0.844 38.040 39.000 -0.194 0.000 0.975 192 F HN 0.013 nan 8.300 nan 0.000 0.476 193 K N 0.305 120.758 120.400 0.089 0.000 2.097 193 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 193 K C 1.986 178.591 176.600 0.007 0.000 1.049 193 K CA 1.032 57.334 56.287 0.024 0.000 0.933 193 K CB -0.764 31.734 32.500 -0.003 0.000 0.717 193 K HN 0.431 nan 8.250 nan 0.000 0.442 194 Q N 0.068 119.870 119.800 0.002 0.000 2.167 194 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 194 Q C 1.761 177.763 176.000 0.003 0.000 0.970 194 Q CA 1.129 56.930 55.803 -0.003 0.000 0.855 194 Q CB 0.076 28.807 28.738 -0.012 0.000 0.911 194 Q HN 0.220 nan 8.270 nan 0.000 0.438 195 R N -1.312 119.194 120.500 0.011 0.000 2.312 195 R HA 0.132 4.472 4.340 -0.000 0.000 0.205 195 R C 0.703 176.990 176.300 -0.022 0.000 0.904 195 R CA 0.565 56.664 56.100 -0.002 0.000 1.052 195 R CB 0.861 31.164 30.300 0.005 0.000 1.014 195 R HN 0.295 nan 8.270 nan 0.000 0.503 196 G N 1.182 109.968 108.800 -0.023 0.000 2.130 196 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 196 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 196 G C 0.104 174.961 174.900 -0.072 0.000 0.999 196 G CA -0.194 44.885 45.100 -0.034 0.000 0.686 196 G HN 0.105 nan 8.290 nan 0.000 0.515 197 V N 2.227 122.063 119.914 -0.130 0.000 2.655 197 V HA 0.319 4.438 4.120 -0.000 0.000 0.300 197 V C -0.982 175.013 176.094 -0.164 0.000 1.044 197 V CA -0.434 61.715 62.300 -0.252 0.000 1.095 197 V CB 1.189 32.623 31.823 -0.649 0.000 0.952 197 V HN 0.275 nan 8.190 nan 0.000 0.485 198 P HA 0.281 nan 4.420 nan 0.000 0.252 198 P C -0.594 176.701 177.300 -0.008 0.000 1.727 198 P CA 0.288 63.379 63.100 -0.015 0.000 1.134 198 P CB 0.208 31.934 31.700 0.044 0.000 1.876 199 I N 1.961 122.472 120.570 -0.099 0.000 2.436 199 I HA 0.291 4.461 4.170 -0.000 0.000 0.289 199 I C 0.165 176.291 176.117 0.015 0.000 1.010 199 I CA -0.609 60.598 61.300 -0.155 0.000 1.098 199 I CB 2.060 39.795 38.000 -0.441 0.000 1.266 199 I HN -0.061 nan 8.210 nan 0.000 0.434 200 D N 5.823 126.285 120.400 0.103 0.000 2.423 200 D HA 0.131 4.771 4.640 -0.000 0.000 0.212 200 D C 0.044 176.418 176.300 0.124 0.000 1.060 200 D CA 0.443 54.512 54.000 0.114 0.000 0.872 200 D CB 0.764 41.646 40.800 0.137 0.000 1.012 200 D HN 0.495 nan 8.370 nan 0.000 0.503 201 c N 0.004 118.690 118.600 0.144 0.000 3.239 201 c HA 0.689 5.259 4.570 -0.000 0.000 0.317 201 c C -1.484 172.676 174.090 0.116 0.000 1.310 201 c CA -0.530 55.881 56.329 0.138 0.000 1.371 201 c CB 1.205 43.801 42.510 0.144 0.000 1.714 201 c HN -0.099 nan 8.230 nan 0.000 0.473 202 V N 2.800 122.746 119.914 0.053 0.000 2.540 202 V HA 0.792 4.912 4.120 -0.000 0.000 0.302 202 V C 0.715 176.646 176.094 -0.271 0.000 1.035 202 V CA 0.336 62.549 62.300 -0.144 0.000 0.873 202 V CB 1.831 33.445 31.823 -0.350 0.000 0.992 202 V HN 1.305 nan 8.190 nan 0.000 0.428 203 G N 3.203 111.762 108.800 -0.401 0.000 2.384 203 G HA2 0.616 4.576 3.960 -0.000 0.000 0.316 203 G HA3 0.616 4.576 3.960 -0.000 0.000 0.316 203 G C -1.005 173.587 174.900 -0.514 0.000 1.160 203 G CA -0.281 44.633 45.100 -0.311 0.000 0.936 203 G HN 0.453 nan 8.290 nan 0.000 0.455 204 F N 1.891 121.793 119.950 -0.080 0.000 2.335 204 F HA 0.238 4.765 4.527 0.000 0.000 0.365 204 F C 1.803 177.516 175.800 -0.145 0.000 1.122 204 F CA -0.488 57.483 58.000 -0.049 0.000 1.151 204 F CB 1.608 40.700 39.000 0.154 0.000 1.282 204 F HN 0.531 nan 8.300 nan 0.000 0.513 205 Q N 1.362 121.086 119.800 -0.127 0.000 2.112 205 Q HA -0.208 4.132 4.340 -0.000 0.000 0.206 205 Q C 0.840 176.548 176.000 -0.485 0.000 0.987 205 Q CA 1.674 57.275 55.803 -0.337 0.000 0.858 205 Q CB -0.166 28.424 28.738 -0.247 0.000 0.905 205 Q HN 0.773 nan 8.270 nan 0.000 0.420 206 S N -0.014 115.414 115.700 -0.453 0.000 3.812 206 S HA -0.115 4.355 4.470 -0.000 0.000 0.341 206 S C -0.739 173.264 174.600 -0.995 0.000 1.057 206 S CA 0.078 57.744 58.200 -0.890 0.000 1.015 206 S CB -1.704 61.220 63.200 -0.459 0.000 0.893 206 S HN 0.420 nan 8.310 nan 0.000 0.476 207 H N 0.573 119.349 119.070 -0.491 0.000 3.067 207 H HA 0.323 4.879 4.556 -0.000 0.000 0.265 207 H C -0.034 175.154 175.328 -0.233 0.000 1.234 207 H CA 0.066 55.985 56.048 -0.215 0.000 1.452 207 H CB -0.227 29.553 29.762 0.030 0.000 1.527 207 H HN 0.267 nan 8.280 nan 0.000 0.486 208 F N 3.543 123.589 119.950 0.160 0.000 2.415 208 F HA 0.181 4.708 4.527 0.000 0.000 0.348 208 F C 0.773 176.639 175.800 0.110 0.000 1.119 208 F CA -0.666 57.403 58.000 0.115 0.000 1.069 208 F CB 1.019 40.044 39.000 0.041 0.000 1.124 208 F HN 0.569 nan 8.300 nan 0.000 0.472 209 N N -1.581 117.306 118.700 0.312 0.000 3.449 209 N HA 0.197 4.937 4.740 -0.000 0.000 0.312 209 N C 0.294 175.905 175.510 0.168 0.000 1.582 209 N CA -0.211 52.953 53.050 0.191 0.000 0.850 209 N CB 0.151 38.711 38.487 0.123 0.000 1.822 209 N HN 0.195 nan 8.380 nan 0.000 0.577 210 S N -1.978 113.788 115.700 0.111 0.000 2.399 210 S HA 0.018 4.488 4.470 -0.000 0.000 0.231 210 S C 1.754 176.414 174.600 0.101 0.000 1.022 210 S CA 1.213 59.470 58.200 0.096 0.000 0.983 210 S CB -1.315 61.923 63.200 0.063 0.000 0.803 210 S HN 0.807 nan 8.310 nan 0.000 0.480 211 G N 0.222 109.072 108.800 0.084 0.000 2.511 211 G HA2 0.193 4.153 3.960 -0.000 0.000 0.217 211 G HA3 0.193 4.153 3.960 -0.000 0.000 0.217 211 G C 0.499 175.457 174.900 0.097 0.000 1.133 211 G CA 0.447 45.583 45.100 0.061 0.000 0.792 211 G HN 0.563 nan 8.290 nan 0.000 0.539 212 S N 1.416 117.239 115.700 0.205 0.000 2.204 212 S HA 0.383 4.853 4.470 -0.000 0.000 0.147 212 S C -2.862 172.052 174.600 0.522 0.000 1.711 212 S CA -0.827 57.613 58.200 0.401 0.000 1.274 212 S CB 2.130 65.545 63.200 0.359 0.000 1.257 212 S HN 0.045 nan 8.310 nan 0.000 0.404 213 P HA 0.098 nan 4.420 nan 0.000 0.272 213 P C -0.434 176.963 177.300 0.161 0.000 1.223 213 P CA -0.396 62.867 63.100 0.272 0.000 0.784 213 P CB 0.293 32.097 31.700 0.173 0.000 0.923 214 Y N 2.638 122.774 120.300 -0.272 0.000 2.610 214 Y HA 0.122 4.672 4.550 0.000 0.000 0.332 214 Y C 0.190 175.892 175.900 -0.331 0.000 1.201 214 Y CA 0.436 58.100 58.100 -0.725 0.000 1.465 214 Y CB 0.106 37.997 38.460 -0.949 0.000 1.283 214 Y HN 0.314 nan 8.280 nan 0.000 0.563 215 N N 2.839 120.925 118.700 -1.023 0.000 2.258 215 N HA 0.081 4.821 4.740 -0.000 0.000 0.299 215 N C 0.300 175.109 175.510 -1.168 0.000 1.047 215 N CA 0.240 52.794 53.050 -0.827 0.000 0.814 215 N CB 2.014 40.216 38.487 -0.474 0.000 1.413 215 N HN 0.797 nan 8.380 nan 0.000 0.478 216 S N 2.164 117.417 115.700 -0.744 0.000 2.500 216 S HA -0.185 4.285 4.470 -0.000 0.000 0.239 216 S C 1.139 175.604 174.600 -0.225 0.000 0.989 216 S CA 1.039 59.004 58.200 -0.390 0.000 0.951 216 S CB -0.479 62.657 63.200 -0.107 0.000 0.759 216 S HN 0.758 nan 8.310 nan 0.000 0.523 217 N N 0.894 119.456 118.700 -0.229 0.000 2.521 217 N HA -0.042 4.698 4.740 -0.000 0.000 0.188 217 N C 0.950 176.426 175.510 -0.057 0.000 1.146 217 N CA 0.116 53.089 53.050 -0.129 0.000 0.893 217 N CB -1.027 37.411 38.487 -0.082 0.000 0.975 217 N HN 0.390 nan 8.380 nan 0.000 0.451 218 F N 1.894 121.669 119.950 -0.291 0.000 2.161 218 F HA -0.006 4.521 4.527 -0.000 0.000 0.300 218 F C 2.260 177.957 175.800 -0.172 0.000 1.089 218 F CA 0.937 58.818 58.000 -0.198 0.000 1.282 218 F CB -0.332 38.590 39.000 -0.130 0.000 1.010 218 F HN 0.127 nan 8.300 nan 0.000 0.485 219 R N -0.676 119.715 120.500 -0.182 0.000 2.152 219 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 219 R C 1.905 178.016 176.300 -0.314 0.000 1.117 219 R CA 1.785 57.708 56.100 -0.296 0.000 0.981 219 R CB -0.315 29.883 30.300 -0.169 0.000 0.870 219 R HN 0.263 nan 8.270 nan 0.000 0.451 220 T N -0.347 114.030 114.554 -0.295 0.000 2.809 220 T HA -0.056 4.294 4.350 -0.000 0.000 0.260 220 T C 1.631 175.982 174.700 -0.581 0.000 1.039 220 T CA 1.597 63.426 62.100 -0.452 0.000 1.141 220 T CB -0.226 68.344 68.868 -0.496 0.000 0.869 220 T HN 0.319 nan 8.240 nan 0.000 0.437 221 T N 3.013 117.384 114.554 -0.304 0.000 2.624 221 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 221 T C 1.964 176.614 174.700 -0.084 0.000 1.041 221 T CA 1.281 63.379 62.100 -0.004 0.000 1.159 221 T CB -0.668 68.355 68.868 0.259 0.000 0.863 221 T HN 0.237 nan 8.240 nan 0.000 0.434 222 L N 0.503 121.497 121.223 -0.382 0.000 2.083 222 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 222 L C 2.946 179.720 176.870 -0.160 0.000 1.083 222 L CA 1.375 55.985 54.840 -0.383 0.000 0.752 222 L CB -0.590 41.102 42.059 -0.613 0.000 0.899 222 L HN 0.304 nan 8.230 nan 0.000 0.433 223 Q N 0.005 119.666 119.800 -0.232 0.000 2.084 223 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 223 Q C 1.945 177.853 176.000 -0.154 0.000 0.978 223 Q CA 1.856 57.545 55.803 -0.190 0.000 0.844 223 Q CB -0.168 28.422 28.738 -0.246 0.000 0.898 223 Q HN 0.603 nan 8.270 nan 0.000 0.426 224 N N -0.827 117.708 118.700 -0.274 0.000 2.331 224 N HA -0.080 4.660 4.740 -0.000 0.000 0.180 224 N C 1.286 176.834 175.510 0.063 0.000 1.019 224 N CA 0.497 53.376 53.050 -0.285 0.000 0.881 224 N CB 0.034 37.959 38.487 -0.936 0.000 0.972 224 N HN 0.107 nan 8.380 nan 0.000 0.435 225 F N 1.367 121.410 119.950 0.155 0.000 2.219 225 F HA 0.095 4.622 4.527 -0.000 0.000 0.294 225 F C 2.511 178.408 175.800 0.162 0.000 1.086 225 F CA 0.553 58.730 58.000 0.296 0.000 1.330 225 F CB -0.347 38.887 39.000 0.391 0.000 1.047 225 F HN -0.036 nan 8.300 nan 0.000 0.495 226 A N 0.152 123.135 122.820 0.271 0.000 1.948 226 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 226 A C 2.273 179.913 177.584 0.094 0.000 1.177 226 A CA 1.908 54.029 52.037 0.140 0.000 0.636 226 A CB -1.321 17.715 19.000 0.059 0.000 0.815 226 A HN 0.316 nan 8.150 nan 0.000 0.449 227 A N -0.751 122.112 122.820 0.071 0.000 2.209 227 A HA 0.220 4.540 4.320 -0.000 0.000 0.212 227 A C 1.750 179.364 177.584 0.050 0.000 1.158 227 A CA 0.915 52.975 52.037 0.040 0.000 0.742 227 A CB -0.499 18.506 19.000 0.008 0.000 0.790 227 A HN 0.492 nan 8.150 nan 0.000 0.472 228 L N -1.141 120.125 121.223 0.073 0.000 2.591 228 L HA 0.227 4.567 4.340 -0.000 0.000 0.228 228 L C 1.370 178.263 176.870 0.038 0.000 1.133 228 L CA 0.472 55.329 54.840 0.029 0.000 0.880 228 L CB -0.336 41.715 42.059 -0.015 0.000 1.033 228 L HN 0.501 nan 8.230 nan 0.000 0.450 229 G N 1.250 110.084 108.800 0.057 0.000 2.248 229 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.252 229 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.252 229 G C -0.128 174.814 174.900 0.071 0.000 1.085 229 G CA 0.102 45.234 45.100 0.052 0.000 0.845 229 G HN 0.271 nan 8.290 nan 0.000 0.494 230 V N -3.492 116.484 119.914 0.104 0.000 2.962 230 V HA 0.871 4.991 4.120 -0.000 0.000 0.313 230 V C -0.060 176.110 176.094 0.126 0.000 1.099 230 V CA -1.488 60.884 62.300 0.120 0.000 0.971 230 V CB 2.160 34.077 31.823 0.158 0.000 1.028 230 V HN 0.066 nan 8.190 nan 0.000 0.430 231 D N 1.385 121.855 120.400 0.117 0.000 2.377 231 D HA 0.578 5.218 4.640 -0.000 0.000 0.245 231 D C 0.039 176.425 176.300 0.143 0.000 1.196 231 D CA 0.244 54.311 54.000 0.112 0.000 0.962 231 D CB 1.924 42.786 40.800 0.103 0.000 1.127 231 D HN 1.021 nan 8.370 nan 0.000 0.471 232 V N -3.174 116.818 119.914 0.131 0.000 2.962 232 V HA 0.932 5.052 4.120 -0.000 0.000 0.313 232 V C -0.967 175.214 176.094 0.144 0.000 1.099 232 V CA -1.008 61.407 62.300 0.191 0.000 0.971 232 V CB 1.589 33.548 31.823 0.228 0.000 1.028 232 V HN 0.672 nan 8.190 nan 0.000 0.430 233 A N 3.367 126.315 122.820 0.213 0.000 2.486 233 A HA 0.870 5.190 4.320 -0.000 0.000 0.300 233 A C -0.991 176.721 177.584 0.213 0.000 1.048 233 A CA -0.649 51.477 52.037 0.148 0.000 0.696 233 A CB 1.547 20.636 19.000 0.148 0.000 1.278 233 A HN 0.962 nan 8.150 nan 0.000 0.405 234 I N 2.773 123.419 120.570 0.127 0.000 2.297 234 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 234 I C 1.435 177.576 176.117 0.040 0.000 1.033 234 I CA 0.027 61.412 61.300 0.141 0.000 1.253 234 I CB 1.606 39.690 38.000 0.141 0.000 1.396 234 I HN 0.898 nan 8.210 nan 0.000 0.476 235 T N 0.768 115.306 114.554 -0.028 0.000 3.023 235 T HA 0.193 4.543 4.350 -0.000 0.000 0.249 235 T C 0.781 175.359 174.700 -0.202 0.000 1.050 235 T CA 0.219 62.258 62.100 -0.101 0.000 1.088 235 T CB 0.128 68.889 68.868 -0.179 0.000 0.946 235 T HN 0.561 nan 8.240 nan 0.000 0.480 236 E N 0.975 120.967 120.200 -0.347 0.000 3.843 236 E HA 0.306 4.656 4.350 -0.000 0.000 0.189 236 E C -1.106 175.249 176.600 -0.410 0.000 1.013 236 E CA -0.455 55.635 56.400 -0.516 0.000 1.395 236 E CB 0.751 29.701 29.700 -1.251 0.000 1.136 236 E HN 0.234 nan 8.360 nan 0.000 0.444 237 L N 2.870 124.023 121.223 -0.116 0.000 2.477 237 L HA 0.154 4.494 4.340 -0.000 0.000 0.272 237 L C -0.671 176.304 176.870 0.176 0.000 1.157 237 L CA 0.574 55.400 54.840 -0.024 0.000 0.889 237 L CB 0.060 42.186 42.059 0.113 0.000 1.158 237 L HN 0.125 nan 8.230 nan 0.000 0.473 238 D N 4.180 124.682 120.400 0.170 0.000 2.609 238 D HA 0.543 5.183 4.640 -0.000 0.000 0.239 238 D C -0.961 175.470 176.300 0.219 0.000 1.229 238 D CA -0.357 53.834 54.000 0.318 0.000 0.808 238 D CB 0.922 42.004 40.800 0.469 0.000 1.448 238 D HN 0.397 nan 8.370 nan 0.000 0.433 239 I N 0.683 121.354 120.570 0.167 0.000 2.497 239 I HA 0.178 4.348 4.170 -0.000 0.000 0.284 239 I C -0.339 175.873 176.117 0.159 0.000 1.060 239 I CA -0.875 60.485 61.300 0.100 0.000 1.071 239 I CB 2.045 39.907 38.000 -0.231 0.000 1.216 239 I HN 0.389 nan 8.210 nan 0.000 0.442 240 Q N 5.305 125.207 119.800 0.169 0.000 2.320 240 Q HA 0.098 4.438 4.340 -0.000 0.000 0.311 240 Q C 1.217 177.291 176.000 0.124 0.000 1.083 240 Q CA 1.615 57.503 55.803 0.142 0.000 1.001 240 Q CB 0.334 29.144 28.738 0.120 0.000 1.074 240 Q HN 1.006 nan 8.270 nan 0.000 0.379 241 G N 3.177 112.056 108.800 0.131 0.000 2.225 241 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.254 241 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.254 241 G C 0.544 175.532 174.900 0.147 0.000 0.988 241 G CA 0.269 45.440 45.100 0.118 0.000 0.625 241 G HN 1.966 nan 8.290 nan 0.000 0.527 242 A N -1.096 121.844 122.820 0.201 0.000 2.745 242 A HA 0.056 4.376 4.320 -0.000 0.000 0.296 242 A C 1.319 179.065 177.584 0.271 0.000 1.500 242 A CA 1.779 54.014 52.037 0.330 0.000 0.766 242 A CB -2.020 17.177 19.000 0.329 0.000 1.030 242 A HN 2.449 nan 8.150 nan 0.000 0.489 243 S N -0.226 115.572 115.700 0.163 0.000 2.702 243 S HA 0.192 4.662 4.470 -0.000 0.000 0.314 243 S C 1.569 176.268 174.600 0.165 0.000 1.244 243 S CA 0.601 58.869 58.200 0.113 0.000 1.058 243 S CB 0.386 63.611 63.200 0.041 0.000 0.783 243 S HN 1.050 nan 8.310 nan 0.000 0.503 244 S N 3.423 119.194 115.700 0.119 0.000 2.399 244 S HA -0.105 4.365 4.470 -0.000 0.000 0.231 244 S C 2.168 176.810 174.600 0.071 0.000 1.022 244 S CA 1.472 59.733 58.200 0.102 0.000 0.983 244 S CB -0.323 62.905 63.200 0.047 0.000 0.803 244 S HN 0.963 nan 8.310 nan 0.000 0.480 245 S N 0.643 116.361 115.700 0.030 0.000 2.395 245 S HA -0.049 4.421 4.470 -0.000 0.000 0.225 245 S C 1.892 176.448 174.600 -0.073 0.000 1.027 245 S CA 1.222 59.416 58.200 -0.010 0.000 0.965 245 S CB -0.953 62.243 63.200 -0.007 0.000 0.812 245 S HN 0.439 nan 8.310 nan 0.000 0.482 246 T N 1.063 115.551 114.554 -0.109 0.000 2.777 246 T HA -0.008 4.342 4.350 -0.000 0.000 0.266 246 T C 1.461 175.964 174.700 -0.328 0.000 1.040 246 T CA 1.387 63.296 62.100 -0.318 0.000 1.141 246 T CB -0.560 68.125 68.868 -0.304 0.000 0.868 246 T HN 0.389 nan 8.240 nan 0.000 0.444 247 Y N 1.643 121.867 120.300 -0.128 0.000 2.181 247 Y HA -0.031 4.519 4.550 0.000 0.000 0.288 247 Y C 2.722 178.583 175.900 -0.065 0.000 1.146 247 Y CA 0.672 58.740 58.100 -0.053 0.000 1.164 247 Y CB -0.824 37.645 38.460 0.014 0.000 0.982 247 Y HN 0.206 nan 8.280 nan 0.000 0.515 248 A N -0.448 122.418 122.820 0.078 0.000 1.972 248 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 248 A C 2.417 179.983 177.584 -0.030 0.000 1.169 248 A CA 1.671 53.721 52.037 0.021 0.000 0.635 248 A CB -1.152 17.849 19.000 0.002 0.000 0.810 248 A HN 0.411 nan 8.150 nan 0.000 0.446 249 A N -0.595 122.147 122.820 -0.130 0.000 1.898 249 A HA 0.037 4.357 4.320 -0.000 0.000 0.216 249 A C 2.208 179.707 177.584 -0.143 0.000 1.181 249 A CA 1.659 53.592 52.037 -0.174 0.000 0.620 249 A CB -0.877 17.904 19.000 -0.365 0.000 0.819 249 A HN 0.357 nan 8.150 nan 0.000 0.442 250 V N -0.113 119.653 119.914 -0.247 0.000 2.343 250 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 250 V C 2.744 178.909 176.094 0.119 0.000 1.051 250 V CA 2.460 64.776 62.300 0.027 0.000 1.036 250 V CB -1.215 30.638 31.823 0.051 0.000 0.654 250 V HN 0.608 nan 8.190 nan 0.000 0.451 251 T N 0.288 114.903 114.554 0.103 0.000 2.746 251 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 251 T C 1.807 176.539 174.700 0.054 0.000 1.039 251 T CA 1.601 63.772 62.100 0.118 0.000 1.142 251 T CB -0.349 68.598 68.868 0.132 0.000 0.866 251 T HN 0.413 nan 8.240 nan 0.000 0.444 252 N N 1.137 119.855 118.700 0.029 0.000 2.331 252 N HA -0.059 4.681 4.740 -0.000 0.000 0.180 252 N C 1.474 176.978 175.510 -0.010 0.000 1.019 252 N CA 0.744 53.798 53.050 0.006 0.000 0.881 252 N CB -0.325 38.163 38.487 0.003 0.000 0.972 252 N HN 0.373 nan 8.380 nan 0.000 0.435 253 D N 0.381 120.785 120.400 0.005 0.000 2.104 253 D HA -0.130 4.510 4.640 -0.000 0.000 0.194 253 D C 2.019 178.238 176.300 -0.134 0.000 0.994 253 D CA 0.650 54.609 54.000 -0.068 0.000 0.830 253 D CB -0.634 40.130 40.800 -0.059 0.000 0.959 253 D HN 0.197 nan 8.370 nan 0.000 0.452 254 c N 0.491 119.037 118.600 -0.090 0.000 2.429 254 c HA -0.063 4.507 4.570 -0.000 0.000 0.277 254 c C 2.791 176.832 174.090 -0.082 0.000 1.262 254 c CA 0.365 56.631 56.329 -0.104 0.000 1.733 254 c CB -1.238 41.237 42.510 -0.059 0.000 2.010 254 c HN 0.279 nan 8.230 nan 0.000 0.483 255 L N 1.093 122.287 121.223 -0.048 0.000 2.275 255 L HA -0.016 4.324 4.340 -0.000 0.000 0.215 255 L C 2.689 179.529 176.870 -0.050 0.000 1.119 255 L CA 1.336 56.152 54.840 -0.040 0.000 0.790 255 L CB -0.530 41.517 42.059 -0.020 0.000 0.919 255 L HN 0.414 nan 8.230 nan 0.000 0.443 256 A N -0.794 121.988 122.820 -0.064 0.000 2.238 256 A HA 0.234 4.554 4.320 -0.000 0.000 0.208 256 A C 0.670 178.203 177.584 -0.084 0.000 1.177 256 A CA 0.224 52.219 52.037 -0.069 0.000 0.804 256 A CB -0.017 18.939 19.000 -0.073 0.000 0.823 256 A HN 0.120 nan 8.150 nan 0.000 0.482 257 V N 1.075 120.932 119.914 -0.095 0.000 2.376 257 V HA 0.174 4.294 4.120 -0.000 0.000 0.287 257 V C 1.233 177.285 176.094 -0.071 0.000 1.015 257 V CA 0.193 62.434 62.300 -0.098 0.000 0.834 257 V CB 1.285 33.022 31.823 -0.143 0.000 1.001 257 V HN 0.521 nan 8.190 nan 0.000 0.428 258 S N 4.205 119.875 115.700 -0.050 0.000 2.481 258 S HA -0.022 4.448 4.470 -0.000 0.000 0.231 258 S C 1.411 175.998 174.600 -0.022 0.000 0.996 258 S CA 0.541 58.721 58.200 -0.033 0.000 0.942 258 S CB -0.159 63.027 63.200 -0.023 0.000 0.768 258 S HN 0.699 nan 8.310 nan 0.000 0.520 259 R N 0.025 120.514 120.500 -0.018 0.000 2.334 259 R HA 0.230 4.570 4.340 -0.000 0.000 0.220 259 R C 0.077 176.376 176.300 -0.001 0.000 0.917 259 R CA -0.080 56.023 56.100 0.005 0.000 1.073 259 R CB -0.302 30.015 30.300 0.029 0.000 1.056 259 R HN 0.441 nan 8.270 nan 0.000 0.506 260 c N 1.802 120.379 118.600 -0.040 0.000 2.520 260 c HA 0.189 4.759 4.570 -0.000 0.000 0.369 260 c C 1.903 175.936 174.090 -0.095 0.000 1.244 260 c CA -0.615 55.674 56.329 -0.067 0.000 1.677 260 c CB -1.137 41.307 42.510 -0.110 0.000 2.324 260 c HN 0.505 nan 8.230 nan 0.000 0.557 261 L N 5.381 126.550 121.223 -0.091 0.000 2.093 261 L HA 0.227 4.567 4.340 -0.000 0.000 0.208 261 L C 1.597 178.171 176.870 -0.494 0.000 1.085 261 L CA 1.279 56.039 54.840 -0.133 0.000 0.755 261 L CB -0.704 41.388 42.059 0.055 0.000 0.904 261 L HN 0.933 nan 8.230 nan 0.000 0.435 262 G N -0.926 107.451 108.800 -0.705 0.000 2.317 262 G HA2 0.358 4.318 3.960 -0.000 0.000 0.293 262 G HA3 0.358 4.318 3.960 -0.000 0.000 0.293 262 G C -1.837 172.667 174.900 -0.660 0.000 1.287 262 G CA -0.795 43.719 45.100 -0.977 0.000 0.850 262 G HN -0.109 nan 8.290 nan 0.000 0.515 263 I N 0.443 120.687 120.570 -0.543 0.000 2.509 263 I HA 0.541 4.711 4.170 -0.000 0.000 0.293 263 I C -0.240 175.625 176.117 -0.420 0.000 1.020 263 I CA -0.618 60.438 61.300 -0.407 0.000 1.088 263 I CB 2.611 40.305 38.000 -0.509 0.000 1.267 263 I HN 0.379 nan 8.210 nan 0.000 0.430 264 T N 5.488 119.945 114.554 -0.162 0.000 2.792 264 T HA 0.467 4.817 4.350 -0.000 0.000 0.280 264 T C -0.360 174.316 174.700 -0.040 0.000 0.990 264 T CA -0.517 61.529 62.100 -0.090 0.000 0.960 264 T CB 1.513 70.414 68.868 0.054 0.000 0.939 264 T HN 0.372 nan 8.240 nan 0.000 0.439 265 V N 1.107 121.029 119.914 0.013 0.000 2.617 265 V HA 0.529 4.649 4.120 -0.000 0.000 0.298 265 V C -0.025 176.178 176.094 0.181 0.000 1.048 265 V CA -1.142 61.276 62.300 0.197 0.000 0.964 265 V CB 1.478 33.532 31.823 0.385 0.000 1.004 265 V HN 0.999 nan 8.190 nan 0.000 0.466 266 W N 5.034 126.335 121.300 0.003 0.000 1.738 266 W HA 0.564 5.224 4.660 0.000 0.000 0.399 266 W C 0.529 177.040 176.519 -0.012 0.000 0.744 266 W CA 0.566 57.872 57.345 -0.065 0.000 1.695 266 W CB 0.124 29.547 29.460 -0.062 0.000 1.820 266 W HN 1.318 nan 8.180 nan 0.000 0.262 267 G N 0.408 109.059 108.800 -0.249 0.000 2.440 267 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.684 267 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.684 267 G C -0.537 174.332 174.900 -0.050 0.000 1.309 267 G CA -0.609 44.389 45.100 -0.170 0.000 0.931 267 G HN 0.116 nan 8.290 nan 0.000 0.612 268 V N 0.442 120.354 119.914 -0.005 0.000 2.484 268 V HA 0.302 4.422 4.120 -0.000 0.000 0.236 268 V C 1.543 177.736 176.094 0.165 0.000 1.062 268 V CA 1.807 64.121 62.300 0.023 0.000 1.081 268 V CB -0.351 31.325 31.823 -0.245 0.000 0.751 268 V HN 0.719 nan 8.190 nan 0.000 0.484 269 R N 0.391 120.991 120.500 0.166 0.000 2.720 269 R HA 0.325 4.665 4.340 -0.000 0.000 0.272 269 R C 0.604 177.028 176.300 0.207 0.000 0.991 269 R CA -0.690 55.542 56.100 0.221 0.000 1.010 269 R CB 0.815 31.223 30.300 0.180 0.000 1.141 269 R HN 0.097 nan 8.270 nan 0.000 0.494 270 D N 0.698 121.223 120.400 0.208 0.000 2.133 270 D HA -0.169 4.471 4.640 -0.000 0.000 0.195 270 D C 1.685 178.077 176.300 0.152 0.000 0.997 270 D CA 2.251 56.362 54.000 0.186 0.000 0.840 270 D CB -0.246 40.652 40.800 0.164 0.000 0.947 270 D HN 0.704 nan 8.370 nan 0.000 0.452 271 T N -1.209 113.422 114.554 0.128 0.000 2.977 271 T HA -0.121 4.229 4.350 -0.000 0.000 0.271 271 T C 1.135 175.886 174.700 0.086 0.000 1.105 271 T CA 0.933 63.091 62.100 0.097 0.000 1.116 271 T CB -0.053 68.862 68.868 0.078 0.000 0.878 271 T HN 0.054 nan 8.240 nan 0.000 0.509 272 D N 1.326 121.789 120.400 0.105 0.000 2.348 272 D HA 0.103 4.743 4.640 -0.000 0.000 0.211 272 D C 1.043 177.399 176.300 0.093 0.000 0.998 272 D CA 0.198 54.243 54.000 0.076 0.000 0.873 272 D CB 0.090 40.961 40.800 0.118 0.000 0.925 272 D HN 0.480 nan 8.370 nan 0.000 0.524 273 S N 1.031 116.826 115.700 0.159 0.000 2.592 273 S HA 0.070 4.539 4.470 -0.000 0.000 0.271 273 S C 1.205 176.006 174.600 0.334 0.000 1.326 273 S CA -0.858 57.494 58.200 0.253 0.000 1.024 273 S CB 0.772 64.158 63.200 0.310 0.000 0.921 273 S HN 0.317 nan 8.310 nan 0.000 0.527 274 W N 3.156 124.534 121.300 0.130 0.000 2.632 274 W HA 0.253 4.913 4.660 -0.000 0.000 0.248 274 W C 0.316 176.882 176.519 0.078 0.000 1.259 274 W CA 0.215 57.625 57.345 0.109 0.000 1.288 274 W CB -1.648 27.906 29.460 0.156 0.000 1.136 274 W HN 0.681 nan 8.180 nan 0.000 0.640 275 A N 1.065 124.030 122.820 0.241 0.000 3.129 275 A HA 0.434 4.754 4.320 -0.000 0.000 0.282 275 A C 1.567 179.223 177.584 0.120 0.000 0.948 275 A CA 0.257 52.324 52.037 0.051 0.000 1.027 275 A CB -0.552 18.426 19.000 -0.037 0.000 1.123 275 A HN 0.179 nan 8.150 nan 0.000 0.485 276 S N -0.890 114.885 115.700 0.126 0.000 2.442 276 S HA -0.090 4.380 4.470 -0.000 0.000 0.236 276 S C 1.825 176.482 174.600 0.094 0.000 1.007 276 S CA 1.547 59.822 58.200 0.123 0.000 0.965 276 S CB -0.443 62.820 63.200 0.105 0.000 0.773 276 S HN 0.857 nan 8.310 nan 0.000 0.504 277 G N 1.536 110.376 108.800 0.065 0.000 2.422 277 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.218 277 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.218 277 G C 1.011 175.946 174.900 0.058 0.000 1.140 277 G CA 0.787 45.917 45.100 0.050 0.000 0.775 277 G HN 0.500 nan 8.290 nan 0.000 0.545 278 D N 0.847 121.288 120.400 0.068 0.000 2.363 278 D HA 0.015 4.655 4.640 -0.000 0.000 0.226 278 D C 1.401 177.770 176.300 0.116 0.000 1.020 278 D CA 1.076 55.126 54.000 0.083 0.000 0.892 278 D CB -0.514 40.336 40.800 0.084 0.000 0.900 278 D HN 0.373 nan 8.370 nan 0.000 0.531 279 T N -0.413 114.215 114.554 0.125 0.000 2.910 279 T HA -0.150 4.200 4.350 -0.000 0.000 0.459 279 T C -2.160 172.657 174.700 0.195 0.000 0.777 279 T CA 0.014 62.204 62.100 0.150 0.000 2.387 279 T CB -0.930 68.011 68.868 0.122 0.000 1.610 279 T HN 0.153 nan 8.240 nan 0.000 0.515 280 P HA 0.481 nan 4.420 nan 0.000 0.266 280 P C 0.254 177.806 177.300 0.421 0.000 1.561 280 P CA -0.368 62.914 63.100 0.303 0.000 1.089 280 P CB 0.486 32.360 31.700 0.289 0.000 1.534 281 L N -1.029 120.411 121.223 0.363 0.000 2.211 281 L HA 0.446 4.786 4.340 -0.000 0.000 0.259 281 L C 1.664 178.667 176.870 0.223 0.000 1.031 281 L CA -1.119 53.941 54.840 0.367 0.000 0.877 281 L CB 1.187 43.447 42.059 0.335 0.000 1.457 281 L HN -0.284 nan 8.230 nan 0.000 0.466 282 L N -0.423 120.916 121.223 0.192 0.000 2.446 282 L HA 0.170 4.510 4.340 -0.000 0.000 0.219 282 L C -0.439 176.373 176.870 -0.097 0.000 1.116 282 L CA 0.621 55.462 54.840 0.002 0.000 0.844 282 L CB 0.112 42.200 42.059 0.048 0.000 0.970 282 L HN 0.217 nan 8.230 nan 0.000 0.457 283 F N -0.419 119.597 119.950 0.110 0.000 2.532 283 F HA 0.351 4.878 4.527 -0.000 0.000 0.321 283 F C 0.533 176.374 175.800 0.069 0.000 1.089 283 F CA -1.060 56.978 58.000 0.064 0.000 0.926 283 F CB 0.994 40.032 39.000 0.063 0.000 1.168 283 F HN -0.148 nan 8.300 nan 0.000 0.459 284 N N 0.824 119.646 118.700 0.203 0.000 2.424 284 N HA 0.090 4.830 4.740 -0.000 0.000 0.257 284 N C 1.252 176.856 175.510 0.157 0.000 1.250 284 N CA 0.577 53.715 53.050 0.146 0.000 0.946 284 N CB 0.913 39.452 38.487 0.087 0.000 1.175 284 N HN 0.886 nan 8.380 nan 0.000 0.477 285 G N 0.757 109.627 108.800 0.118 0.000 2.547 285 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.221 285 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.221 285 G C 0.774 175.727 174.900 0.090 0.000 1.140 285 G CA 1.523 46.682 45.100 0.099 0.000 0.760 285 G HN 0.761 nan 8.290 nan 0.000 0.583 286 D N -0.721 119.729 120.400 0.082 0.000 2.328 286 D HA 0.264 4.904 4.640 -0.000 0.000 0.226 286 D C 1.673 178.021 176.300 0.079 0.000 1.066 286 D CA 0.813 54.853 54.000 0.067 0.000 0.861 286 D CB -0.423 40.407 40.800 0.049 0.000 0.912 286 D HN 0.667 nan 8.370 nan 0.000 0.521 287 G N 0.154 109.028 108.800 0.124 0.000 2.195 287 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.246 287 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.246 287 G C 0.364 175.409 174.900 0.241 0.000 0.984 287 G CA 0.271 45.467 45.100 0.160 0.000 0.633 287 G HN 0.784 nan 8.290 nan 0.000 0.525 288 S N 0.285 116.067 115.700 0.137 0.000 2.565 288 S HA 0.593 5.063 4.470 -0.000 0.000 0.276 288 S C 0.256 174.816 174.600 -0.067 0.000 1.326 288 S CA -0.257 57.968 58.200 0.040 0.000 1.045 288 S CB 1.610 64.811 63.200 0.002 0.000 0.918 288 S HN 0.472 nan 8.310 nan 0.000 0.505 289 K N 2.010 122.236 120.400 -0.291 0.000 2.412 289 K HA 0.147 4.467 4.320 -0.000 0.000 0.281 289 K C 0.222 176.627 176.600 -0.325 0.000 1.027 289 K CA 0.050 55.959 56.287 -0.630 0.000 0.989 289 K CB 0.444 32.487 32.500 -0.762 0.000 0.935 289 K HN 0.545 nan 8.250 nan 0.000 0.475 290 K N 0.938 121.162 120.400 -0.293 0.000 2.102 290 K HA 0.157 4.477 4.320 -0.000 0.000 0.244 290 K C 1.193 177.740 176.600 -0.088 0.000 1.021 290 K CA -0.217 55.995 56.287 -0.126 0.000 0.913 290 K CB 0.860 33.317 32.500 -0.072 0.000 1.062 290 K HN 0.654 nan 8.250 nan 0.000 0.485 291 A N 1.283 124.077 122.820 -0.042 0.000 1.940 291 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 291 A C 2.165 179.731 177.584 -0.031 0.000 1.176 291 A CA 2.265 54.288 52.037 -0.024 0.000 0.631 291 A CB -0.957 18.042 19.000 -0.002 0.000 0.814 291 A HN 0.805 nan 8.150 nan 0.000 0.446 292 A N -1.497 121.297 122.820 -0.043 0.000 1.940 292 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 292 A C 2.083 179.539 177.584 -0.212 0.000 1.176 292 A CA 1.737 53.713 52.037 -0.102 0.000 0.631 292 A CB -0.802 18.096 19.000 -0.170 0.000 0.814 292 A HN 0.769 nan 8.150 nan 0.000 0.446 293 Y N 1.230 121.336 120.300 -0.323 0.000 2.097 293 Y HA -0.227 4.323 4.550 -0.000 0.000 0.282 293 Y C 2.649 178.391 175.900 -0.263 0.000 1.152 293 Y CA 2.473 60.351 58.100 -0.371 0.000 1.136 293 Y CB -0.800 37.345 38.460 -0.525 0.000 0.975 293 Y HN 0.304 nan 8.280 nan 0.000 0.498 294 T N 0.606 115.181 114.554 0.034 0.000 2.833 294 T HA -0.186 4.164 4.350 -0.000 0.000 0.269 294 T C 2.039 176.687 174.700 -0.087 0.000 1.054 294 T CA 1.336 63.437 62.100 0.002 0.000 1.135 294 T CB -0.683 68.194 68.868 0.015 0.000 0.869 294 T HN 0.510 nan 8.240 nan 0.000 0.466 295 A N 0.723 123.490 122.820 -0.089 0.000 1.897 295 A HA 0.040 4.360 4.320 -0.000 0.000 0.215 295 A C 2.553 180.081 177.584 -0.093 0.000 1.181 295 A CA 0.937 52.935 52.037 -0.065 0.000 0.620 295 A CB -0.779 18.211 19.000 -0.017 0.000 0.821 295 A HN 0.350 nan 8.150 nan 0.000 0.443 296 V N -0.239 119.575 119.914 -0.166 0.000 2.358 296 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 296 V C 2.477 178.421 176.094 -0.250 0.000 1.047 296 V CA 1.873 64.067 62.300 -0.176 0.000 1.035 296 V CB -0.721 30.945 31.823 -0.262 0.000 0.658 296 V HN 0.562 nan 8.190 nan 0.000 0.452 297 L N 0.895 121.889 121.223 -0.381 0.000 2.017 297 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 297 L C 2.200 178.970 176.870 -0.167 0.000 1.073 297 L CA 1.987 56.626 54.840 -0.336 0.000 0.745 297 L CB -1.002 40.856 42.059 -0.335 0.000 0.894 297 L HN 0.325 nan 8.230 nan 0.000 0.432 298 N N 0.125 118.753 118.700 -0.120 0.000 2.084 298 N HA -0.130 4.610 4.740 -0.000 0.000 0.190 298 N C 1.862 177.338 175.510 -0.056 0.000 1.030 298 N CA 1.608 54.616 53.050 -0.069 0.000 0.849 298 N CB -0.652 37.805 38.487 -0.049 0.000 1.012 298 N HN 0.495 nan 8.380 nan 0.000 0.423 299 A N 1.175 123.962 122.820 -0.055 0.000 1.908 299 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 299 A C 2.346 179.913 177.584 -0.028 0.000 1.181 299 A CA 1.131 53.150 52.037 -0.031 0.000 0.627 299 A CB -0.821 18.171 19.000 -0.014 0.000 0.818 299 A HN 0.242 nan 8.150 nan 0.000 0.445 300 L N -0.413 120.783 121.223 -0.045 0.000 2.093 300 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 300 L C 1.730 178.581 176.870 -0.033 0.000 1.085 300 L CA 0.888 55.710 54.840 -0.030 0.000 0.755 300 L CB -0.496 41.533 42.059 -0.050 0.000 0.904 300 L HN 0.344 nan 8.230 nan 0.000 0.435 301 N N 0.499 119.171 118.700 -0.046 0.000 2.521 301 N HA -0.006 4.734 4.740 -0.000 0.000 0.188 301 N C 0.961 176.455 175.510 -0.026 0.000 1.146 301 N CA 0.489 53.518 53.050 -0.035 0.000 0.893 301 N CB -0.064 38.400 38.487 -0.040 0.000 0.975 301 N HN 0.276 nan 8.380 nan 0.000 0.451 302 G N 0.000 108.785 108.800 -0.025 0.000 5.446 302 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 302 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 302 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925