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 2z4z_1_A DATA FIRST_RESID 4 DATA SEQUENCE NKMEAKIDEL INNDPVWSSQ NESLISKPYN HILLKPGKNF RLNLIVQINR DATA SEQUENCE VMNLPKDQLA IVSQIVELLH NSSLLIDDIE DNAPLRRGQT TSHLIFGVPS DATA SEQUENCE TINTANYMYF RAMQLVSQLT TKEPLYHNLI TIFNEELINL HRGQGLDIYW DATA SEQUENCE RDFLPEIIPT QEMYLNMVMN KTGGLFRLTL RLMEALSPSX XHGHSLVPFI DATA SEQUENCE NLLGIIYQIR DDYLNLKDFQ XXXXXXFAED ITEGKLSFPI VHALNFTKTK DATA SEQUENCE GQTEQHNEIL RILLLRTSDK DIKLKLIQIL EFDTNSLAYT KNFINQLVNM DATA SEQUENCE IKNDNENKYL PXXXXXXXXX XXXXXELLYI IDHLSEL 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.511 175.510 0.001 0.000 1.280 4 N CA 0.000 53.050 53.050 0.001 0.000 0.885 4 N CB 0.000 38.487 38.487 0.001 0.000 1.341 5 K N 1.836 122.236 120.400 0.001 0.000 2.148 5 K HA 0.189 4.509 4.320 -0.000 0.000 0.204 5 K C 1.916 178.517 176.600 0.001 0.000 1.050 5 K CA 0.954 57.242 56.287 0.001 0.000 0.942 5 K CB -0.049 32.452 32.500 0.001 0.000 0.724 5 K HN 0.150 nan 8.250 nan 0.000 0.446 6 M N 0.293 119.894 119.600 0.001 0.000 2.077 6 M HA -0.151 4.328 4.480 -0.000 0.000 0.261 6 M C 1.738 178.039 176.300 0.002 0.000 1.070 6 M CA 1.843 57.144 55.300 0.002 0.000 1.125 6 M CB -0.305 32.296 32.600 0.001 0.000 1.339 6 M HN 0.242 nan 8.290 nan 0.000 0.409 7 E N 0.014 120.214 120.200 0.001 0.000 2.070 7 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 7 E C 1.892 178.493 176.600 0.002 0.000 1.004 7 E CA 1.694 58.095 56.400 0.001 0.000 0.805 7 E CB -0.129 29.572 29.700 0.001 0.000 0.744 7 E HN 0.648 nan 8.360 nan 0.000 0.451 8 A N 0.954 123.775 122.820 0.002 0.000 1.933 8 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 8 A C 1.953 179.539 177.584 0.002 0.000 1.175 8 A CA 1.290 53.328 52.037 0.002 0.000 0.628 8 A CB -0.212 18.789 19.000 0.001 0.000 0.814 8 A HN 0.001 nan 8.150 nan 0.000 0.444 9 K N -0.285 120.117 120.400 0.002 0.000 2.031 9 K HA 0.025 4.345 4.320 -0.000 0.000 0.205 9 K C 1.899 178.502 176.600 0.004 0.000 1.049 9 K CA 0.784 57.073 56.287 0.003 0.000 0.939 9 K CB -0.525 31.976 32.500 0.003 0.000 0.717 9 K HN 0.428 nan 8.250 nan 0.000 0.438 10 I N 1.736 122.308 120.570 0.003 0.000 2.163 10 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 10 I C 2.188 178.307 176.117 0.003 0.000 1.085 10 I CA 1.564 62.867 61.300 0.003 0.000 1.347 10 I CB -1.057 36.944 38.000 0.003 0.000 1.044 10 I HN 0.239 nan 8.210 nan 0.000 0.408 11 D N 0.700 121.102 120.400 0.003 0.000 2.104 11 D HA -0.278 4.362 4.640 -0.000 0.000 0.194 11 D C 2.202 178.503 176.300 0.003 0.000 0.994 11 D CA 1.731 55.733 54.000 0.002 0.000 0.830 11 D CB 0.014 40.816 40.800 0.002 0.000 0.959 11 D HN 0.399 nan 8.370 nan 0.000 0.452 12 E N -0.706 119.496 120.200 0.004 0.000 2.051 12 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 12 E C 2.207 178.811 176.600 0.006 0.000 0.991 12 E CA 0.866 57.269 56.400 0.005 0.000 0.799 12 E CB -0.271 29.432 29.700 0.005 0.000 0.748 12 E HN 0.346 nan 8.360 nan 0.000 0.449 13 L N 1.555 122.783 121.223 0.007 0.000 2.013 13 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 13 L C 2.378 179.253 176.870 0.008 0.000 1.073 13 L CA 2.048 56.893 54.840 0.009 0.000 0.753 13 L CB -0.479 41.585 42.059 0.009 0.000 0.890 13 L HN 0.460 nan 8.230 nan 0.000 0.432 14 I N -3.818 116.755 120.570 0.005 0.000 2.928 14 I HA -0.048 4.122 4.170 -0.000 0.000 0.266 14 I C 1.317 177.435 176.117 0.003 0.000 1.234 14 I CA 0.997 62.299 61.300 0.003 0.000 1.483 14 I CB -0.610 37.391 38.000 0.002 0.000 1.097 14 I HN 0.247 nan 8.210 nan 0.000 0.455 15 N N 1.864 120.566 118.700 0.004 0.000 2.268 15 N HA 0.183 4.923 4.740 -0.000 0.000 0.204 15 N C -0.423 175.089 175.510 0.004 0.000 1.124 15 N CA 0.086 53.138 53.050 0.003 0.000 0.838 15 N CB 0.189 38.677 38.487 0.002 0.000 0.994 15 N HN 0.493 nan 8.380 nan 0.000 0.489 16 N N 0.244 118.948 118.700 0.007 0.000 2.509 16 N HA 0.194 4.934 4.740 -0.000 0.000 0.280 16 N C -1.047 174.470 175.510 0.011 0.000 1.306 16 N CA -0.483 52.573 53.050 0.010 0.000 0.782 16 N CB 1.840 40.335 38.487 0.013 0.000 1.493 16 N HN -0.082 nan 8.380 nan 0.000 0.498 17 D N 1.224 121.633 120.400 0.015 0.000 2.368 17 D HA 0.188 4.828 4.640 -0.000 0.000 0.240 17 D C -1.825 174.492 176.300 0.027 0.000 1.169 17 D CA -0.402 53.608 54.000 0.016 0.000 0.906 17 D CB 0.247 41.059 40.800 0.020 0.000 1.187 17 D HN 0.272 nan 8.370 nan 0.000 0.435 18 P HA 0.032 nan 4.420 nan 0.000 0.268 18 P C -0.352 177.002 177.300 0.090 0.000 1.204 18 P CA -0.267 62.860 63.100 0.045 0.000 0.768 18 P CB 0.584 32.296 31.700 0.020 0.000 0.842 19 V N 4.613 124.589 119.914 0.105 0.000 2.614 19 V HA 0.186 4.306 4.120 -0.000 0.000 0.291 19 V C 0.108 176.354 176.094 0.254 0.000 1.049 19 V CA 0.152 62.529 62.300 0.128 0.000 1.038 19 V CB 0.385 32.252 31.823 0.073 0.000 0.980 19 V HN 0.684 nan 8.190 nan 0.000 0.481 20 W N 5.006 126.299 121.300 -0.012 0.000 3.423 20 W HA 0.429 5.089 4.660 -0.000 0.000 0.330 20 W C -0.365 176.149 176.519 -0.008 0.000 1.102 20 W CA -0.636 56.699 57.345 -0.016 0.000 1.261 20 W CB 2.127 31.577 29.460 -0.017 0.000 1.283 20 W HN 0.680 nan 8.180 nan 0.000 0.447 21 S N 1.711 117.092 115.700 -0.532 0.000 2.687 21 S HA 0.317 4.787 4.470 -0.000 0.000 0.283 21 S C 1.192 175.509 174.600 -0.472 0.000 1.170 21 S CA 0.164 58.132 58.200 -0.386 0.000 1.008 21 S CB 1.791 64.812 63.200 -0.299 0.000 1.026 21 S HN 0.561 nan 8.310 nan 0.000 0.541 22 S N 0.944 116.513 115.700 -0.217 0.000 2.399 22 S HA -0.200 4.270 4.470 -0.000 0.000 0.231 22 S C 1.564 176.056 174.600 -0.181 0.000 1.022 22 S CA 1.098 59.217 58.200 -0.135 0.000 0.983 22 S CB -0.740 62.427 63.200 -0.054 0.000 0.803 22 S HN 0.703 nan 8.310 nan 0.000 0.480 23 Q N 2.151 121.820 119.800 -0.218 0.000 2.050 23 Q HA 0.061 4.401 4.340 -0.000 0.000 0.202 23 Q C 2.162 177.987 176.000 -0.292 0.000 0.980 23 Q CA 1.596 57.281 55.803 -0.197 0.000 0.840 23 Q CB -0.694 27.941 28.738 -0.172 0.000 0.898 23 Q HN 0.543 nan 8.270 nan 0.000 0.424 24 N N 0.473 118.844 118.700 -0.548 0.000 2.061 24 N HA -0.203 4.537 4.740 -0.000 0.000 0.193 24 N C 1.693 176.879 175.510 -0.539 0.000 1.030 24 N CA 1.437 53.976 53.050 -0.851 0.000 0.856 24 N CB -0.318 36.962 38.487 -2.012 0.000 1.023 24 N HN 0.270 nan 8.380 nan 0.000 0.424 25 E N 0.828 120.779 120.200 -0.415 0.000 2.085 25 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 25 E C 1.771 178.432 176.600 0.101 0.000 0.994 25 E CA 1.357 57.844 56.400 0.145 0.000 0.801 25 E CB -0.185 29.649 29.700 0.224 0.000 0.743 25 E HN 0.209 nan 8.360 nan 0.000 0.453 26 S N -0.007 115.693 115.700 -0.001 0.000 2.368 26 S HA -0.047 4.423 4.470 -0.000 0.000 0.224 26 S C 1.914 176.516 174.600 0.003 0.000 1.029 26 S CA 0.963 59.172 58.200 0.015 0.000 0.988 26 S CB -0.278 62.917 63.200 -0.007 0.000 0.838 26 S HN 0.261 nan 8.310 nan 0.000 0.462 27 L N 1.653 122.858 121.223 -0.030 0.000 2.042 27 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 27 L C 2.266 179.134 176.870 -0.004 0.000 1.076 27 L CA 1.384 56.209 54.840 -0.024 0.000 0.749 27 L CB -0.803 41.232 42.059 -0.040 0.000 0.893 27 L HN 0.445 nan 8.230 nan 0.000 0.432 28 I N -4.454 116.147 120.570 0.052 0.000 3.564 28 I HA 0.008 4.178 4.170 -0.000 0.000 0.294 28 I C 1.560 177.717 176.117 0.067 0.000 1.289 28 I CA 0.428 61.764 61.300 0.061 0.000 1.325 28 I CB -0.004 38.054 38.000 0.097 0.000 1.039 28 I HN -0.002 nan 8.210 nan 0.000 0.474 29 S N 0.803 116.543 115.700 0.066 0.000 2.556 29 S HA 0.148 4.618 4.470 -0.000 0.000 0.216 29 S C 1.624 176.224 174.600 0.000 0.000 0.970 29 S CA -0.165 58.094 58.200 0.098 0.000 0.912 29 S CB 0.036 63.315 63.200 0.131 0.000 0.790 29 S HN 0.437 nan 8.310 nan 0.000 0.504 30 K N 1.906 122.203 120.400 -0.173 0.000 2.015 30 K HA -0.150 4.170 4.320 -0.000 0.000 0.216 30 K C -0.996 175.201 176.600 -0.672 0.000 1.052 30 K CA 1.808 57.808 56.287 -0.477 0.000 0.937 30 K CB -1.286 30.728 32.500 -0.810 0.000 0.719 30 K HN 0.245 nan 8.250 nan 0.000 0.446 31 P HA -0.185 nan 4.420 nan 0.000 0.216 31 P C 1.016 178.339 177.300 0.038 0.000 1.150 31 P CA 1.200 64.147 63.100 -0.256 0.000 0.837 31 P CB -0.017 31.665 31.700 -0.031 0.000 0.786 32 Y N 0.505 120.785 120.300 -0.035 0.000 2.206 32 Y HA -0.111 4.439 4.550 -0.000 0.000 0.292 32 Y C 1.971 177.898 175.900 0.046 0.000 1.123 32 Y CA 1.392 59.509 58.100 0.028 0.000 1.142 32 Y CB -0.702 37.775 38.460 0.029 0.000 1.006 32 Y HN -0.159 nan 8.280 nan 0.000 0.518 33 N N -0.464 118.330 118.700 0.157 0.000 2.205 33 N HA -0.237 4.503 4.740 -0.000 0.000 0.186 33 N C 1.658 177.197 175.510 0.047 0.000 1.015 33 N CA 1.740 54.852 53.050 0.103 0.000 0.862 33 N CB -0.714 37.840 38.487 0.112 0.000 0.986 33 N HN 0.566 nan 8.380 nan 0.000 0.429 34 H N 0.581 119.660 119.070 0.014 0.000 2.321 34 H HA 0.108 4.664 4.556 0.000 0.000 0.300 34 H C 1.990 177.323 175.328 0.008 0.000 1.087 34 H CA 1.261 57.358 56.048 0.083 0.000 1.319 34 H CB -0.285 29.645 29.762 0.281 0.000 1.379 34 H HN 0.181 nan 8.280 nan 0.000 0.501 35 I N 0.014 120.517 120.570 -0.113 0.000 2.830 35 I HA -0.139 4.031 4.170 -0.000 0.000 0.263 35 I C 1.343 177.320 176.117 -0.233 0.000 1.230 35 I CA 0.503 61.687 61.300 -0.193 0.000 1.480 35 I CB 0.011 37.929 38.000 -0.136 0.000 1.095 35 I HN 0.330 nan 8.210 nan 0.000 0.455 36 L N 0.170 121.242 121.223 -0.252 0.000 2.201 36 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 36 L C 1.989 178.797 176.870 -0.104 0.000 1.105 36 L CA 0.883 55.620 54.840 -0.170 0.000 0.775 36 L CB -0.404 41.588 42.059 -0.112 0.000 0.913 36 L HN 0.276 nan 8.230 nan 0.000 0.440 37 L N -0.173 120.969 121.223 -0.136 0.000 2.749 37 L HA -0.090 4.250 4.340 -0.000 0.000 0.245 37 L C 0.523 177.335 176.870 -0.097 0.000 1.156 37 L CA 0.658 55.433 54.840 -0.109 0.000 0.890 37 L CB -0.732 41.238 42.059 -0.148 0.000 1.036 37 L HN 0.166 nan 8.230 nan 0.000 0.441 38 K N 0.736 121.082 120.400 -0.089 0.000 2.164 38 K HA 0.399 4.719 4.320 -0.000 0.000 0.258 38 K C -2.021 174.575 176.600 -0.007 0.000 0.951 38 K CA -1.752 54.505 56.287 -0.049 0.000 0.844 38 K CB 1.425 33.895 32.500 -0.050 0.000 1.099 38 K HN -0.186 nan 8.250 nan 0.000 0.435 39 P HA 0.185 nan 4.420 nan 0.000 0.289 39 P C 0.369 177.706 177.300 0.062 0.000 1.299 39 P CA -0.036 63.086 63.100 0.038 0.000 0.766 39 P CB 0.747 32.466 31.700 0.032 0.000 1.226 40 G N -0.779 108.079 108.800 0.098 0.000 2.339 40 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.209 40 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.209 40 G C 1.277 176.270 174.900 0.155 0.000 1.015 40 G CA 0.530 45.708 45.100 0.130 0.000 0.635 40 G HN 0.658 nan 8.290 nan 0.000 0.499 41 K N 1.370 121.830 120.400 0.100 0.000 2.077 41 K HA -0.282 4.037 4.320 -0.000 0.000 0.213 41 K C 2.571 179.215 176.600 0.073 0.000 1.051 41 K CA 2.393 58.720 56.287 0.066 0.000 0.929 41 K CB -0.415 32.119 32.500 0.057 0.000 0.715 41 K HN 0.643 nan 8.250 nan 0.000 0.451 42 N N 0.164 118.929 118.700 0.107 0.000 2.069 42 N HA -0.215 4.525 4.740 -0.000 0.000 0.191 42 N C 1.877 177.402 175.510 0.024 0.000 1.031 42 N CA 1.682 54.771 53.050 0.064 0.000 0.852 42 N CB -0.921 37.621 38.487 0.091 0.000 1.018 42 N HN 0.181 nan 8.380 nan 0.000 0.423 43 F N 1.382 121.356 119.950 0.040 0.000 2.234 43 F HA 0.061 4.588 4.527 -0.000 0.000 0.299 43 F C 2.684 178.491 175.800 0.011 0.000 1.087 43 F CA 0.844 58.876 58.000 0.054 0.000 1.340 43 F CB -0.074 38.965 39.000 0.065 0.000 1.031 43 F HN -0.042 nan 8.300 nan 0.000 0.500 44 R N -0.671 119.891 120.500 0.103 0.000 2.115 44 R HA -0.091 4.249 4.340 -0.000 0.000 0.226 44 R C 2.048 178.326 176.300 -0.036 0.000 1.100 44 R CA 0.826 56.906 56.100 -0.033 0.000 0.980 44 R CB -0.509 29.693 30.300 -0.164 0.000 0.875 44 R HN 0.243 nan 8.270 nan 0.000 0.445 45 L N 1.296 122.507 121.223 -0.020 0.000 2.109 45 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 45 L C 1.811 178.660 176.870 -0.035 0.000 1.086 45 L CA 1.702 56.526 54.840 -0.028 0.000 0.760 45 L CB -0.550 41.496 42.059 -0.021 0.000 0.910 45 L HN 0.043 nan 8.230 nan 0.000 0.437 46 N N -0.522 118.142 118.700 -0.061 0.000 2.104 46 N HA -0.248 4.492 4.740 -0.000 0.000 0.190 46 N C 1.808 177.314 175.510 -0.006 0.000 1.024 46 N CA 1.828 54.834 53.050 -0.074 0.000 0.853 46 N CB -0.380 37.996 38.487 -0.186 0.000 1.008 46 N HN 0.373 nan 8.380 nan 0.000 0.424 47 L N 0.538 121.777 121.223 0.027 0.000 2.046 47 L HA 0.055 4.395 4.340 -0.000 0.000 0.208 47 L C 1.980 178.874 176.870 0.040 0.000 1.077 47 L CA 1.437 56.315 54.840 0.063 0.000 0.747 47 L CB -0.649 41.451 42.059 0.068 0.000 0.896 47 L HN 0.296 nan 8.230 nan 0.000 0.432 48 I N -1.653 118.921 120.570 0.006 0.000 2.179 48 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 48 I C 2.367 178.487 176.117 0.005 0.000 1.088 48 I CA 1.227 62.528 61.300 0.002 0.000 1.357 48 I CB -0.402 37.589 38.000 -0.015 0.000 1.051 48 I HN 0.086 nan 8.210 nan 0.000 0.409 49 V N 0.433 120.344 119.914 -0.004 0.000 2.287 49 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 49 V C 2.549 178.640 176.094 -0.005 0.000 1.053 49 V CA 1.736 64.031 62.300 -0.010 0.000 1.027 49 V CB -0.658 31.150 31.823 -0.024 0.000 0.646 49 V HN 0.449 nan 8.190 nan 0.000 0.447 50 Q N -0.753 119.051 119.800 0.006 0.000 2.079 50 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 50 Q C 2.242 178.247 176.000 0.008 0.000 0.974 50 Q CA 1.384 57.193 55.803 0.011 0.000 0.840 50 Q CB -0.451 28.310 28.738 0.038 0.000 0.898 50 Q HN 0.479 nan 8.270 nan 0.000 0.430 51 I N 1.083 121.669 120.570 0.026 0.000 2.361 51 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 51 I C 1.982 178.095 176.117 -0.007 0.000 1.133 51 I CA 0.993 62.303 61.300 0.018 0.000 1.413 51 I CB -1.102 36.926 38.000 0.046 0.000 1.073 51 I HN 0.367 nan 8.210 nan 0.000 0.424 52 N N 1.088 119.788 118.700 0.000 0.000 2.381 52 N HA -0.140 4.600 4.740 -0.000 0.000 0.182 52 N C 1.790 177.297 175.510 -0.005 0.000 1.025 52 N CA 0.325 53.375 53.050 0.001 0.000 0.888 52 N CB 0.152 38.641 38.487 0.004 0.000 0.965 52 N HN 0.345 nan 8.380 nan 0.000 0.438 53 R N -0.100 120.391 120.500 -0.014 0.000 2.193 53 R HA -0.050 4.290 4.340 -0.000 0.000 0.229 53 R C 1.841 178.128 176.300 -0.023 0.000 1.110 53 R CA 0.674 56.763 56.100 -0.018 0.000 0.988 53 R CB 0.130 30.414 30.300 -0.026 0.000 0.871 53 R HN 0.136 nan 8.270 nan 0.000 0.458 54 V N -0.065 119.825 119.914 -0.040 0.000 2.575 54 V HA -0.075 4.045 4.120 -0.000 0.000 0.242 54 V C 1.989 178.079 176.094 -0.008 0.000 1.045 54 V CA 1.027 63.287 62.300 -0.066 0.000 1.065 54 V CB -0.037 31.689 31.823 -0.161 0.000 0.717 54 V HN 0.197 nan 8.190 nan 0.000 0.467 55 M N -0.196 119.405 119.600 0.002 0.000 2.349 55 M HA 0.123 4.603 4.480 -0.000 0.000 0.266 55 M C 0.708 177.065 176.300 0.095 0.000 1.076 55 M CA 0.563 55.914 55.300 0.086 0.000 1.126 55 M CB -1.039 31.588 32.600 0.045 0.000 1.392 55 M HN 0.456 nan 8.290 nan 0.000 0.440 56 N N 1.487 120.217 118.700 0.050 0.000 2.735 56 N HA -0.148 4.592 4.740 -0.000 0.000 0.248 56 N C -0.669 174.859 175.510 0.030 0.000 1.083 56 N CA 0.399 53.470 53.050 0.035 0.000 0.703 56 N CB -2.036 36.473 38.487 0.036 0.000 1.005 56 N HN 0.402 nan 8.380 nan 0.000 0.550 57 L N 0.965 122.206 121.223 0.029 0.000 2.426 57 L HA 0.292 4.632 4.340 -0.000 0.000 0.271 57 L C -1.231 175.649 176.870 0.016 0.000 1.169 57 L CA -1.172 53.684 54.840 0.025 0.000 0.836 57 L CB -0.063 42.011 42.059 0.025 0.000 1.112 57 L HN -0.113 nan 8.230 nan 0.000 0.465 58 P HA 0.070 nan 4.420 nan 0.000 0.269 58 P C -0.132 177.174 177.300 0.009 0.000 1.215 58 P CA -0.332 62.774 63.100 0.010 0.000 0.780 58 P CB 0.882 32.588 31.700 0.009 0.000 0.898 59 K N 0.628 121.031 120.400 0.006 0.000 2.209 59 K HA -0.149 4.171 4.320 -0.000 0.000 0.204 59 K C 1.285 177.889 176.600 0.006 0.000 1.048 59 K CA 1.519 57.809 56.287 0.005 0.000 0.940 59 K CB -0.220 32.282 32.500 0.002 0.000 0.729 59 K HN 0.411 nan 8.250 nan 0.000 0.451 60 D N 0.792 121.196 120.400 0.007 0.000 2.084 60 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 60 D C 1.934 178.240 176.300 0.010 0.000 0.990 60 D CA 1.167 55.172 54.000 0.008 0.000 0.826 60 D CB -0.086 40.718 40.800 0.008 0.000 0.971 60 D HN 0.164 nan 8.370 nan 0.000 0.453 61 Q N -0.483 119.324 119.800 0.012 0.000 2.084 61 Q HA -0.121 4.218 4.340 -0.000 0.000 0.202 61 Q C 2.115 178.123 176.000 0.014 0.000 0.978 61 Q CA 0.627 56.439 55.803 0.014 0.000 0.844 61 Q CB -0.122 28.626 28.738 0.017 0.000 0.898 61 Q HN 0.152 nan 8.270 nan 0.000 0.426 62 L N 0.302 121.532 121.223 0.012 0.000 2.131 62 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 62 L C 2.043 178.919 176.870 0.009 0.000 1.092 62 L CA 1.982 56.828 54.840 0.011 0.000 0.759 62 L CB -0.667 41.397 42.059 0.008 0.000 0.903 62 L HN 0.167 nan 8.230 nan 0.000 0.435 63 A N -0.296 122.530 122.820 0.009 0.000 1.877 63 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 63 A C 2.263 179.854 177.584 0.012 0.000 1.186 63 A CA 2.071 54.114 52.037 0.010 0.000 0.620 63 A CB -0.818 18.188 19.000 0.010 0.000 0.822 63 A HN 0.482 nan 8.150 nan 0.000 0.443 64 I N -0.482 120.096 120.570 0.012 0.000 2.286 64 I HA -0.202 3.967 4.170 -0.000 0.000 0.248 64 I C 2.315 178.440 176.117 0.014 0.000 1.115 64 I CA 0.951 62.258 61.300 0.011 0.000 1.392 64 I CB -0.269 37.737 38.000 0.010 0.000 1.065 64 I HN 0.147 nan 8.210 nan 0.000 0.418 65 V N -0.123 119.800 119.914 0.015 0.000 2.343 65 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 65 V C 2.590 178.695 176.094 0.017 0.000 1.051 65 V CA 2.269 64.579 62.300 0.018 0.000 1.036 65 V CB -0.521 31.312 31.823 0.016 0.000 0.654 65 V HN 0.463 nan 8.190 nan 0.000 0.451 66 S N -1.032 114.675 115.700 0.012 0.000 2.402 66 S HA -0.239 4.231 4.470 -0.000 0.000 0.229 66 S C 2.001 176.616 174.600 0.024 0.000 1.021 66 S CA 1.700 59.905 58.200 0.008 0.000 0.974 66 S CB -0.154 63.049 63.200 0.004 0.000 0.800 66 S HN 0.716 nan 8.310 nan 0.000 0.484 67 Q N 0.174 119.991 119.800 0.028 0.000 2.123 67 Q HA 0.026 4.366 4.340 -0.000 0.000 0.199 67 Q C 2.159 178.189 176.000 0.049 0.000 0.966 67 Q CA 1.501 57.327 55.803 0.039 0.000 0.845 67 Q CB -0.224 28.529 28.738 0.024 0.000 0.907 67 Q HN 0.581 nan 8.270 nan 0.000 0.439 68 I N -0.002 120.595 120.570 0.044 0.000 2.142 68 I HA -0.260 3.910 4.170 -0.000 0.000 0.240 68 I C 2.201 178.378 176.117 0.101 0.000 1.078 68 I CA 0.965 62.308 61.300 0.072 0.000 1.343 68 I CB -0.341 37.702 38.000 0.070 0.000 1.046 68 I HN 0.039 nan 8.210 nan 0.000 0.405 69 V N 0.569 120.523 119.914 0.068 0.000 2.407 69 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 69 V C 2.512 178.650 176.094 0.075 0.000 1.055 69 V CA 1.648 63.975 62.300 0.045 0.000 1.049 69 V CB -0.601 31.212 31.823 -0.017 0.000 0.662 69 V HN 0.388 nan 8.190 nan 0.000 0.455 70 E N -0.101 120.149 120.200 0.084 0.000 2.072 70 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 70 E C 2.224 178.964 176.600 0.232 0.000 0.985 70 E CA 0.961 57.444 56.400 0.139 0.000 0.801 70 E CB -0.266 29.504 29.700 0.118 0.000 0.750 70 E HN 0.498 nan 8.360 nan 0.000 0.452 71 L N 0.413 121.755 121.223 0.199 0.000 2.046 71 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 71 L C 2.541 179.565 176.870 0.256 0.000 1.077 71 L CA 0.875 55.847 54.840 0.221 0.000 0.747 71 L CB -0.339 41.755 42.059 0.058 0.000 0.896 71 L HN 0.119 nan 8.230 nan 0.000 0.432 72 L N -1.409 119.943 121.223 0.215 0.000 2.093 72 L HA -0.251 4.088 4.340 -0.000 0.000 0.208 72 L C 2.607 179.604 176.870 0.212 0.000 1.085 72 L CA 1.079 56.049 54.840 0.216 0.000 0.755 72 L CB -0.703 41.410 42.059 0.090 0.000 0.904 72 L HN 0.329 nan 8.230 nan 0.000 0.435 73 H N 0.685 119.802 119.070 0.079 0.000 2.270 73 H HA -0.143 4.413 4.556 0.000 0.000 0.299 73 H C 2.180 177.551 175.328 0.072 0.000 1.077 73 H CA 2.035 58.103 56.048 0.035 0.000 1.294 73 H CB 0.042 29.800 29.762 -0.007 0.000 1.371 73 H HN 0.186 nan 8.280 nan 0.000 0.491 74 N N -0.110 118.659 118.700 0.115 0.000 2.166 74 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 74 N C 2.061 177.594 175.510 0.039 0.000 1.019 74 N CA 1.349 54.393 53.050 -0.009 0.000 0.856 74 N CB -0.295 38.154 38.487 -0.064 0.000 0.993 74 N HN 0.319 nan 8.380 nan 0.000 0.426 75 S N 0.622 116.432 115.700 0.183 0.000 2.368 75 S HA -0.036 4.434 4.470 -0.000 0.000 0.224 75 S C 2.204 176.841 174.600 0.061 0.000 1.029 75 S CA 0.793 59.050 58.200 0.095 0.000 0.988 75 S CB -0.201 62.990 63.200 -0.014 0.000 0.838 75 S HN 0.285 nan 8.310 nan 0.000 0.462 76 S N 1.766 117.562 115.700 0.161 0.000 2.370 76 S HA -0.006 4.464 4.470 -0.000 0.000 0.226 76 S C 1.786 176.386 174.600 -0.001 0.000 1.033 76 S CA 0.967 59.235 58.200 0.114 0.000 1.011 76 S CB -0.465 62.754 63.200 0.032 0.000 0.852 76 S HN 0.372 nan 8.310 nan 0.000 0.457 77 L N 0.858 122.035 121.223 -0.077 0.000 2.046 77 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 77 L C 2.248 179.114 176.870 -0.007 0.000 1.077 77 L CA 1.046 55.837 54.840 -0.082 0.000 0.747 77 L CB -0.689 41.270 42.059 -0.168 0.000 0.896 77 L HN 0.308 nan 8.230 nan 0.000 0.432 78 L N -0.545 120.684 121.223 0.010 0.000 2.042 78 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 78 L C 2.598 179.496 176.870 0.048 0.000 1.076 78 L CA 1.071 55.947 54.840 0.059 0.000 0.749 78 L CB -0.428 41.670 42.059 0.065 0.000 0.893 78 L HN 0.234 nan 8.230 nan 0.000 0.432 79 I N 0.024 120.605 120.570 0.018 0.000 2.202 79 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 79 I C 2.267 178.379 176.117 -0.008 0.000 1.091 79 I CA 1.681 62.987 61.300 0.010 0.000 1.368 79 I CB -1.055 36.975 38.000 0.050 0.000 1.058 79 I HN 0.326 nan 8.210 nan 0.000 0.410 80 D N 1.182 121.581 120.400 -0.002 0.000 2.133 80 D HA -0.236 4.404 4.640 -0.000 0.000 0.195 80 D C 1.671 177.968 176.300 -0.005 0.000 0.997 80 D CA 1.563 55.558 54.000 -0.009 0.000 0.840 80 D CB 0.071 40.867 40.800 -0.007 0.000 0.947 80 D HN 0.208 nan 8.370 nan 0.000 0.452 81 D N -0.438 119.977 120.400 0.025 0.000 2.178 81 D HA -0.096 4.544 4.640 -0.000 0.000 0.202 81 D C 2.222 178.473 176.300 -0.082 0.000 0.974 81 D CA 0.516 54.558 54.000 0.070 0.000 0.841 81 D CB -0.132 40.787 40.800 0.199 0.000 0.953 81 D HN 0.406 nan 8.370 nan 0.000 0.478 82 I N 1.066 121.491 120.570 -0.241 0.000 2.202 82 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 82 I C 2.159 178.127 176.117 -0.248 0.000 1.091 82 I CA 1.049 62.043 61.300 -0.509 0.000 1.368 82 I CB -0.181 37.632 38.000 -0.312 0.000 1.058 82 I HN -0.080 nan 8.210 nan 0.000 0.410 83 E N 0.536 120.660 120.200 -0.126 0.000 2.204 83 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 83 E C 0.947 177.507 176.600 -0.067 0.000 0.990 83 E CA 1.088 57.443 56.400 -0.075 0.000 0.821 83 E CB -0.031 29.645 29.700 -0.040 0.000 0.750 83 E HN 0.469 nan 8.360 nan 0.000 0.477 84 D N -0.277 120.087 120.400 -0.060 0.000 2.369 84 D HA -0.004 4.636 4.640 -0.000 0.000 0.211 84 D C -0.023 176.255 176.300 -0.036 0.000 1.077 84 D CA 0.049 54.028 54.000 -0.035 0.000 0.842 84 D CB -0.077 40.721 40.800 -0.003 0.000 0.947 84 D HN 0.118 nan 8.370 nan 0.000 0.509 85 N N 0.124 118.791 118.700 -0.055 0.000 2.740 85 N HA -0.223 4.517 4.740 -0.000 0.000 0.248 85 N C -0.578 174.968 175.510 0.060 0.000 1.062 85 N CA 0.066 53.110 53.050 -0.009 0.000 0.704 85 N CB -0.550 37.920 38.487 -0.028 0.000 0.968 85 N HN 0.146 nan 8.380 nan 0.000 0.547 86 A N 0.888 123.780 122.820 0.120 0.000 2.366 86 A HA 0.396 4.716 4.320 -0.000 0.000 0.272 86 A C -0.962 176.686 177.584 0.107 0.000 1.135 86 A CA -1.026 51.069 52.037 0.097 0.000 0.804 86 A CB 0.658 19.720 19.000 0.104 0.000 1.064 86 A HN 0.313 nan 8.150 nan 0.000 0.499 87 P HA 0.140 nan 4.420 nan 0.000 0.234 87 P C -0.089 177.203 177.300 -0.013 0.000 1.175 87 P CA 0.651 63.724 63.100 -0.045 0.000 0.801 87 P CB 0.295 31.948 31.700 -0.078 0.000 0.891 88 L N -0.911 120.345 121.223 0.056 0.000 2.376 88 L HA 0.626 4.966 4.340 -0.000 0.000 0.258 88 L C -0.312 176.650 176.870 0.153 0.000 1.013 88 L CA -1.156 53.758 54.840 0.123 0.000 0.822 88 L CB 2.682 44.879 42.059 0.229 0.000 1.388 88 L HN -0.286 nan 8.230 nan 0.000 0.413 89 R N 1.769 122.344 120.500 0.125 0.000 2.531 89 R HA 0.452 4.792 4.340 -0.000 0.000 0.293 89 R C -0.907 175.432 176.300 0.065 0.000 1.124 89 R CA -0.515 55.646 56.100 0.102 0.000 0.945 89 R CB 0.834 31.186 30.300 0.086 0.000 1.195 89 R HN 0.504 nan 8.270 nan 0.000 0.433 90 R N 3.497 124.027 120.500 0.050 0.000 3.336 90 R HA -0.175 4.165 4.340 -0.000 0.000 0.260 90 R C 0.577 176.883 176.300 0.010 0.000 1.032 90 R CA 1.193 57.301 56.100 0.013 0.000 0.693 90 R CB -2.013 28.291 30.300 0.005 0.000 1.134 90 R HN 1.393 nan 8.270 nan 0.000 0.433 91 G N -0.925 107.890 108.800 0.025 0.000 2.189 91 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.267 91 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.267 91 G C 0.171 175.100 174.900 0.049 0.000 0.975 91 G CA 1.185 46.303 45.100 0.031 0.000 0.644 91 G HN 0.465 nan 8.290 nan 0.000 0.537 92 Q N 0.011 119.845 119.800 0.056 0.000 2.351 92 Q HA 0.679 5.019 4.340 -0.000 0.000 0.273 92 Q C 0.382 176.445 176.000 0.105 0.000 1.077 92 Q CA -0.120 55.727 55.803 0.072 0.000 0.843 92 Q CB 1.234 29.999 28.738 0.046 0.000 1.367 92 Q HN 0.183 nan 8.270 nan 0.000 0.449 93 T N 1.716 116.332 114.554 0.103 0.000 2.934 93 T HA 0.164 4.514 4.350 -0.000 0.000 0.306 93 T C -0.114 174.631 174.700 0.076 0.000 1.042 93 T CA 0.039 62.159 62.100 0.033 0.000 1.145 93 T CB -0.032 68.801 68.868 -0.058 0.000 0.982 93 T HN 0.715 nan 8.240 nan 0.000 0.544 94 T N 1.518 116.041 114.554 -0.052 0.000 2.898 94 T HA 0.130 4.479 4.350 -0.000 0.000 0.301 94 T C 1.588 176.202 174.700 -0.144 0.000 1.049 94 T CA -0.862 61.207 62.100 -0.051 0.000 1.095 94 T CB 0.720 69.492 68.868 -0.160 0.000 0.976 94 T HN 0.417 nan 8.240 nan 0.000 0.539 95 S N 1.290 117.027 115.700 0.062 0.000 2.383 95 S HA -0.177 4.293 4.470 -0.000 0.000 0.229 95 S C 1.824 176.459 174.600 0.060 0.000 1.030 95 S CA 1.749 60.009 58.200 0.100 0.000 1.002 95 S CB -0.732 62.679 63.200 0.352 0.000 0.829 95 S HN 1.051 nan 8.310 nan 0.000 0.467 96 H N 0.739 119.855 119.070 0.077 0.000 2.489 96 H HA 0.129 4.685 4.556 -0.000 0.000 0.293 96 H C 1.648 176.966 175.328 -0.016 0.000 1.066 96 H CA 0.992 57.074 56.048 0.056 0.000 1.305 96 H CB -0.474 29.313 29.762 0.042 0.000 1.386 96 H HN 0.294 nan 8.280 nan 0.000 0.551 97 L N -0.130 120.836 121.223 -0.427 0.000 2.395 97 L HA 0.047 4.387 4.340 -0.000 0.000 0.218 97 L C 1.885 178.579 176.870 -0.294 0.000 1.130 97 L CA 0.519 55.177 54.840 -0.304 0.000 0.826 97 L CB -0.071 41.782 42.059 -0.343 0.000 0.941 97 L HN 0.370 nan 8.230 nan 0.000 0.451 98 I N -1.440 118.865 120.570 -0.441 0.000 2.512 98 I HA -0.127 4.043 4.170 -0.000 0.000 0.247 98 I C 1.537 177.235 176.117 -0.698 0.000 1.094 98 I CA 1.108 61.973 61.300 -0.724 0.000 1.427 98 I CB -0.019 37.203 38.000 -1.297 0.000 1.149 98 I HN 0.043 nan 8.210 nan 0.000 0.438 99 F N 1.198 121.101 119.950 -0.078 0.000 2.727 99 F HA 0.438 4.965 4.527 -0.000 0.000 0.302 99 F C 1.150 176.953 175.800 0.005 0.000 1.097 99 F CA 0.118 58.102 58.000 -0.025 0.000 1.330 99 F CB -0.159 38.836 39.000 -0.009 0.000 1.084 99 F HN 0.114 nan 8.300 nan 0.000 0.578 100 G N 0.317 109.186 108.800 0.116 0.000 2.705 100 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.686 100 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.686 100 G C 0.336 175.330 174.900 0.157 0.000 1.285 100 G CA -0.603 44.564 45.100 0.112 0.000 0.800 100 G HN -0.083 nan 8.290 nan 0.000 0.611 101 V N 2.500 122.494 119.914 0.133 0.000 2.332 101 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 101 V C 0.681 176.825 176.094 0.083 0.000 1.055 101 V CA 2.919 65.282 62.300 0.106 0.000 1.038 101 V CB -1.159 30.692 31.823 0.048 0.000 0.651 101 V HN 0.664 nan 8.190 nan 0.000 0.450 102 P HA -0.129 nan 4.420 nan 0.000 0.213 102 P C 2.075 179.416 177.300 0.069 0.000 1.170 102 P CA 1.940 65.076 63.100 0.061 0.000 0.902 102 P CB -0.131 31.600 31.700 0.053 0.000 0.789 103 S N -1.183 114.570 115.700 0.088 0.000 2.383 103 S HA -0.138 4.332 4.470 -0.000 0.000 0.229 103 S C 1.887 176.539 174.600 0.087 0.000 1.030 103 S CA 1.896 60.146 58.200 0.084 0.000 1.002 103 S CB -1.378 61.885 63.200 0.104 0.000 0.829 103 S HN 0.300 nan 8.310 nan 0.000 0.467 104 T N 2.298 116.926 114.554 0.123 0.000 2.777 104 T HA 0.079 4.429 4.350 -0.000 0.000 0.266 104 T C 1.736 176.483 174.700 0.078 0.000 1.040 104 T CA 0.903 63.078 62.100 0.126 0.000 1.141 104 T CB -0.321 68.664 68.868 0.196 0.000 0.868 104 T HN 0.311 nan 8.240 nan 0.000 0.444 105 I N 1.582 122.189 120.570 0.061 0.000 2.142 105 I HA -0.200 3.970 4.170 -0.000 0.000 0.240 105 I C 2.607 178.746 176.117 0.037 0.000 1.078 105 I CA 1.279 62.602 61.300 0.037 0.000 1.343 105 I CB -0.412 37.612 38.000 0.040 0.000 1.046 105 I HN 0.213 nan 8.210 nan 0.000 0.405 106 N N 0.412 119.141 118.700 0.049 0.000 2.069 106 N HA -0.189 4.551 4.740 -0.000 0.000 0.191 106 N C 1.740 177.296 175.510 0.077 0.000 1.031 106 N CA 2.256 55.338 53.050 0.053 0.000 0.852 106 N CB -0.138 38.368 38.487 0.031 0.000 1.018 106 N HN 0.188 nan 8.380 nan 0.000 0.423 107 T N -0.284 114.318 114.554 0.079 0.000 2.746 107 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 107 T C 1.835 176.598 174.700 0.105 0.000 1.039 107 T CA 1.354 63.533 62.100 0.132 0.000 1.142 107 T CB -0.641 68.294 68.868 0.113 0.000 0.866 107 T HN 0.441 nan 8.240 nan 0.000 0.444 108 A N 1.982 124.811 122.820 0.015 0.000 1.902 108 A HA -0.154 4.165 4.320 -0.000 0.000 0.217 108 A C 2.144 179.478 177.584 -0.418 0.000 1.181 108 A CA 1.820 53.769 52.037 -0.147 0.000 0.623 108 A CB -0.835 18.063 19.000 -0.169 0.000 0.818 108 A HN 0.626 nan 8.150 nan 0.000 0.443 109 N N -1.939 116.617 118.700 -0.241 0.000 2.188 109 N HA -0.174 4.566 4.740 -0.000 0.000 0.184 109 N C 1.750 177.342 175.510 0.138 0.000 1.018 109 N CA 1.310 54.263 53.050 -0.161 0.000 0.858 109 N CB -0.283 38.283 38.487 0.133 0.000 0.989 109 N HN 0.603 nan 8.380 nan 0.000 0.426 110 Y N 1.947 122.278 120.300 0.051 0.000 2.165 110 Y HA -0.147 4.403 4.550 -0.000 0.000 0.286 110 Y C 2.078 178.029 175.900 0.085 0.000 1.155 110 Y CA 1.405 59.574 58.100 0.116 0.000 1.164 110 Y CB -0.227 38.242 38.460 0.015 0.000 0.978 110 Y HN 0.024 nan 8.280 nan 0.000 0.513 111 M N -1.102 118.417 119.600 -0.134 0.000 2.374 111 M HA -0.199 4.280 4.480 -0.000 0.000 0.264 111 M C 1.942 178.200 176.300 -0.069 0.000 1.067 111 M CA 1.068 56.205 55.300 -0.272 0.000 1.103 111 M CB -1.542 30.889 32.600 -0.282 0.000 1.402 111 M HN 0.459 nan 8.290 nan 0.000 0.444 112 Y N -0.810 119.416 120.300 -0.123 0.000 2.200 112 Y HA -0.220 4.330 4.550 -0.000 0.000 0.290 112 Y C 2.153 177.896 175.900 -0.263 0.000 1.137 112 Y CA 0.776 58.743 58.100 -0.223 0.000 1.163 112 Y CB -0.390 37.797 38.460 -0.456 0.000 0.988 112 Y HN 0.051 nan 8.280 nan 0.000 0.518 113 F N -0.346 119.710 119.950 0.178 0.000 2.325 113 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 113 F C 2.176 177.941 175.800 -0.059 0.000 1.090 113 F CA 0.544 58.588 58.000 0.073 0.000 1.392 113 F CB -0.165 38.877 39.000 0.071 0.000 1.053 113 F HN -0.083 nan 8.300 nan 0.000 0.521 114 R N 0.525 120.986 120.500 -0.066 0.000 2.073 114 R HA 0.003 4.343 4.340 -0.000 0.000 0.229 114 R C 2.453 178.697 176.300 -0.094 0.000 1.120 114 R CA 1.165 57.160 56.100 -0.174 0.000 0.967 114 R CB -1.362 28.711 30.300 -0.379 0.000 0.862 114 R HN 0.293 nan 8.270 nan 0.000 0.436 115 A N 1.723 124.520 122.820 -0.039 0.000 1.917 115 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 115 A C 2.281 179.781 177.584 -0.140 0.000 1.182 115 A CA 1.765 53.811 52.037 0.015 0.000 0.633 115 A CB -0.548 18.576 19.000 0.208 0.000 0.819 115 A HN 0.298 nan 8.150 nan 0.000 0.448 116 M N -1.001 118.483 119.600 -0.194 0.000 2.080 116 M HA -0.259 4.221 4.480 -0.000 0.000 0.260 116 M C 2.445 178.557 176.300 -0.313 0.000 1.068 116 M CA 2.380 57.326 55.300 -0.590 0.000 1.109 116 M CB -0.287 32.176 32.600 -0.228 0.000 1.342 116 M HN 0.650 nan 8.290 nan 0.000 0.405 117 Q N 0.399 120.130 119.800 -0.116 0.000 2.061 117 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 117 Q C 1.964 177.927 176.000 -0.061 0.000 0.984 117 Q CA 1.885 57.655 55.803 -0.054 0.000 0.846 117 Q CB -0.296 28.426 28.738 -0.026 0.000 0.902 117 Q HN 0.625 nan 8.270 nan 0.000 0.421 118 L N 0.027 121.202 121.223 -0.081 0.000 2.189 118 L HA -0.207 4.133 4.340 -0.000 0.000 0.214 118 L C 2.303 179.145 176.870 -0.047 0.000 1.097 118 L CA 0.647 55.454 54.840 -0.056 0.000 0.764 118 L CB -0.475 41.553 42.059 -0.051 0.000 0.900 118 L HN 0.187 nan 8.230 nan 0.000 0.436 119 V N -0.656 119.193 119.914 -0.108 0.000 2.568 119 V HA -0.279 3.841 4.120 -0.000 0.000 0.253 119 V C 2.425 178.592 176.094 0.121 0.000 1.072 119 V CA 1.960 64.212 62.300 -0.080 0.000 1.084 119 V CB -0.434 31.226 31.823 -0.271 0.000 0.676 119 V HN 0.454 nan 8.190 nan 0.000 0.469 120 S N -0.886 114.926 115.700 0.187 0.000 2.447 120 S HA -0.184 4.285 4.470 -0.000 0.000 0.233 120 S C 1.713 176.350 174.600 0.062 0.000 1.006 120 S CA 0.846 59.149 58.200 0.172 0.000 0.957 120 S CB -0.241 62.956 63.200 -0.005 0.000 0.773 120 S HN 0.655 nan 8.310 nan 0.000 0.507 121 Q N 0.133 119.956 119.800 0.040 0.000 2.415 121 Q HA 0.237 4.577 4.340 -0.000 0.000 0.206 121 Q C 1.260 177.279 176.000 0.031 0.000 0.946 121 Q CA 0.108 55.923 55.803 0.020 0.000 0.951 121 Q CB -0.063 28.679 28.738 0.007 0.000 1.026 121 Q HN 0.532 nan 8.270 nan 0.000 0.510 122 L N -0.965 120.292 121.223 0.057 0.000 2.307 122 L HA 0.082 4.422 4.340 -0.000 0.000 0.211 122 L C 0.480 177.384 176.870 0.056 0.000 1.099 122 L CA 0.753 55.622 54.840 0.049 0.000 0.816 122 L CB 0.540 42.624 42.059 0.043 0.000 0.952 122 L HN 0.006 nan 8.230 nan 0.000 0.455 123 T N -2.867 111.736 114.554 0.080 0.000 2.802 123 T HA 0.206 4.556 4.350 -0.000 0.000 0.311 123 T C 0.450 175.180 174.700 0.051 0.000 1.405 123 T CA -0.171 61.970 62.100 0.069 0.000 1.016 123 T CB 1.924 70.847 68.868 0.091 0.000 1.352 123 T HN -0.019 nan 8.240 nan 0.000 0.498 124 T N -1.749 112.821 114.554 0.027 0.000 2.990 124 T HA 0.244 4.594 4.350 -0.000 0.000 0.250 124 T C 0.416 175.123 174.700 0.012 0.000 1.041 124 T CA -0.163 61.934 62.100 -0.005 0.000 1.010 124 T CB -0.123 68.737 68.868 -0.013 0.000 1.003 124 T HN 0.345 nan 8.240 nan 0.000 0.499 125 K N 2.690 123.116 120.400 0.043 0.000 2.351 125 K HA 0.138 4.458 4.320 -0.000 0.000 0.287 125 K C 0.957 177.615 176.600 0.096 0.000 1.068 125 K CA -0.208 56.111 56.287 0.054 0.000 0.998 125 K CB 0.620 33.152 32.500 0.053 0.000 0.968 125 K HN 0.111 nan 8.250 nan 0.000 0.464 126 E N 2.743 122.991 120.200 0.079 0.000 2.160 126 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 126 E C -0.954 175.751 176.600 0.175 0.000 0.991 126 E CA 1.432 57.910 56.400 0.129 0.000 0.810 126 E CB -0.813 28.930 29.700 0.070 0.000 0.742 126 E HN 0.516 nan 8.360 nan 0.000 0.466 127 P HA -0.101 nan 4.420 nan 0.000 0.217 127 P C 1.697 179.081 177.300 0.139 0.000 1.151 127 P CA 0.614 63.775 63.100 0.102 0.000 0.828 127 P CB 0.004 31.734 31.700 0.050 0.000 0.788 128 L N -1.432 119.863 121.223 0.120 0.000 2.027 128 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 128 L C 2.326 179.259 176.870 0.105 0.000 1.074 128 L CA 1.749 56.649 54.840 0.099 0.000 0.745 128 L CB -1.635 40.473 42.059 0.081 0.000 0.898 128 L HN -0.089 nan 8.230 nan 0.000 0.433 129 Y N -0.145 120.184 120.300 0.048 0.000 2.069 129 Y HA -0.377 4.173 4.550 -0.000 0.000 0.278 129 Y C 2.902 178.822 175.900 0.034 0.000 1.175 129 Y CA 2.469 60.586 58.100 0.029 0.000 1.134 129 Y CB -0.794 37.681 38.460 0.026 0.000 0.965 129 Y HN 0.482 nan 8.280 nan 0.000 0.498 130 H N 0.070 119.139 119.070 -0.002 0.000 2.353 130 H HA -0.178 4.378 4.556 -0.000 0.000 0.298 130 H C 1.666 176.929 175.328 -0.110 0.000 1.103 130 H CA 2.076 58.090 56.048 -0.057 0.000 1.293 130 H CB -0.176 29.614 29.762 0.046 0.000 1.372 130 H HN 0.386 nan 8.280 nan 0.000 0.501 131 N N 0.609 119.321 118.700 0.021 0.000 2.142 131 N HA -0.095 4.645 4.740 -0.000 0.000 0.186 131 N C 2.435 177.878 175.510 -0.112 0.000 1.023 131 N CA 0.906 53.949 53.050 -0.012 0.000 0.852 131 N CB -0.473 38.051 38.487 0.061 0.000 0.998 131 N HN 0.359 nan 8.380 nan 0.000 0.424 132 L N 0.327 121.458 121.223 -0.153 0.000 2.017 132 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 132 L C 1.955 178.702 176.870 -0.204 0.000 1.073 132 L CA 0.779 55.525 54.840 -0.156 0.000 0.745 132 L CB -0.441 41.520 42.059 -0.164 0.000 0.894 132 L HN 0.130 nan 8.230 nan 0.000 0.432 133 I N -0.089 120.237 120.570 -0.407 0.000 2.361 133 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 133 I C 2.517 178.538 176.117 -0.160 0.000 1.133 133 I CA 1.619 62.715 61.300 -0.339 0.000 1.413 133 I CB -1.260 36.435 38.000 -0.508 0.000 1.073 133 I HN 0.304 nan 8.210 nan 0.000 0.424 134 T N 1.312 115.722 114.554 -0.239 0.000 2.777 134 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 134 T C 2.060 176.723 174.700 -0.061 0.000 1.040 134 T CA 1.071 63.072 62.100 -0.166 0.000 1.141 134 T CB -0.105 68.640 68.868 -0.205 0.000 0.868 134 T HN 0.226 nan 8.240 nan 0.000 0.444 135 I N 0.235 120.782 120.570 -0.039 0.000 2.179 135 I HA -0.118 4.052 4.170 -0.000 0.000 0.242 135 I C 2.101 178.230 176.117 0.020 0.000 1.088 135 I CA 1.293 62.590 61.300 -0.004 0.000 1.357 135 I CB -0.392 37.613 38.000 0.008 0.000 1.051 135 I HN 0.169 nan 8.210 nan 0.000 0.409 136 F N 2.140 122.019 119.950 -0.117 0.000 2.069 136 F HA -0.312 4.215 4.527 -0.000 0.000 0.298 136 F C 2.446 178.175 175.800 -0.119 0.000 1.113 136 F CA 2.031 59.960 58.000 -0.117 0.000 1.214 136 F CB -0.443 38.477 39.000 -0.134 0.000 0.978 136 F HN 0.049 nan 8.300 nan 0.000 0.474 137 N N 0.736 119.494 118.700 0.096 0.000 2.069 137 N HA -0.218 4.522 4.740 -0.000 0.000 0.191 137 N C 1.812 177.259 175.510 -0.104 0.000 1.031 137 N CA 2.035 55.072 53.050 -0.021 0.000 0.852 137 N CB -0.394 38.102 38.487 0.016 0.000 1.018 137 N HN 0.520 nan 8.380 nan 0.000 0.423 138 E N -0.029 120.127 120.200 -0.073 0.000 2.038 138 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 138 E C 1.596 178.142 176.600 -0.090 0.000 1.000 138 E CA 1.020 57.380 56.400 -0.067 0.000 0.803 138 E CB -0.023 29.653 29.700 -0.040 0.000 0.750 138 E HN 0.369 nan 8.360 nan 0.000 0.448 139 E N 0.374 120.505 120.200 -0.116 0.000 2.274 139 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 139 E C 2.143 178.637 176.600 -0.177 0.000 0.996 139 E CA 0.490 56.815 56.400 -0.125 0.000 0.840 139 E CB 0.013 29.645 29.700 -0.115 0.000 0.772 139 E HN 0.335 nan 8.360 nan 0.000 0.491 140 L N 0.034 121.094 121.223 -0.271 0.000 2.240 140 L HA -0.013 4.327 4.340 -0.000 0.000 0.211 140 L C 2.363 179.181 176.870 -0.087 0.000 1.106 140 L CA 0.450 55.127 54.840 -0.273 0.000 0.793 140 L CB -0.194 41.553 42.059 -0.520 0.000 0.927 140 L HN 0.071 nan 8.230 nan 0.000 0.446 141 I N 0.064 120.566 120.570 -0.114 0.000 2.202 141 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 141 I C 2.183 178.283 176.117 -0.029 0.000 1.091 141 I CA 0.970 62.230 61.300 -0.065 0.000 1.368 141 I CB -0.194 37.766 38.000 -0.067 0.000 1.058 141 I HN 0.320 nan 8.210 nan 0.000 0.410 142 N N 0.700 119.369 118.700 -0.051 0.000 2.120 142 N HA -0.199 4.541 4.740 -0.000 0.000 0.188 142 N C 1.784 177.259 175.510 -0.058 0.000 1.024 142 N CA 1.192 54.213 53.050 -0.047 0.000 0.852 142 N CB -0.609 37.850 38.487 -0.048 0.000 1.003 142 N HN 0.208 nan 8.380 nan 0.000 0.424 143 L N 1.325 122.500 121.223 -0.080 0.000 2.012 143 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 143 L C 2.083 178.841 176.870 -0.187 0.000 1.073 143 L CA 1.860 56.616 54.840 -0.140 0.000 0.748 143 L CB -0.821 41.118 42.059 -0.199 0.000 0.891 143 L HN 0.301 nan 8.230 nan 0.000 0.431 144 H N -0.496 118.496 119.070 -0.129 0.000 2.423 144 H HA -0.065 4.491 4.556 -0.000 0.000 0.297 144 H C 2.378 177.651 175.328 -0.092 0.000 1.075 144 H CA 1.527 57.514 56.048 -0.101 0.000 1.342 144 H CB 0.125 29.826 29.762 -0.102 0.000 1.395 144 H HN 0.408 nan 8.280 nan 0.000 0.530 145 R N 0.010 120.511 120.500 0.003 0.000 2.073 145 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 145 R C 2.723 178.958 176.300 -0.107 0.000 1.134 145 R CA 1.005 57.077 56.100 -0.046 0.000 0.952 145 R CB -0.451 29.822 30.300 -0.045 0.000 0.850 145 R HN 0.262 nan 8.270 nan 0.000 0.433 146 G N 0.641 109.370 108.800 -0.118 0.000 2.459 146 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.217 146 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.217 146 G C 1.372 176.151 174.900 -0.203 0.000 1.183 146 G CA 0.868 45.868 45.100 -0.165 0.000 0.776 146 G HN 0.258 nan 8.290 nan 0.000 0.552 147 Q N 0.740 120.441 119.800 -0.166 0.000 2.096 147 Q HA 0.030 4.370 4.340 -0.000 0.000 0.204 147 Q C 2.540 178.459 176.000 -0.135 0.000 0.982 147 Q CA 2.159 57.872 55.803 -0.151 0.000 0.850 147 Q CB -1.016 27.621 28.738 -0.169 0.000 0.901 147 Q HN 0.324 nan 8.270 nan 0.000 0.422 148 G N 0.499 109.233 108.800 -0.110 0.000 2.446 148 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 148 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 148 G C 1.381 176.191 174.900 -0.150 0.000 1.168 148 G CA 1.014 46.071 45.100 -0.072 0.000 0.771 148 G HN 0.389 nan 8.290 nan 0.000 0.551 149 L N 0.028 121.053 121.223 -0.331 0.000 2.017 149 L HA -0.079 4.260 4.340 -0.000 0.000 0.208 149 L C 2.622 178.914 176.870 -0.964 0.000 1.073 149 L CA 1.434 55.835 54.840 -0.732 0.000 0.745 149 L CB -0.415 41.096 42.059 -0.915 0.000 0.894 149 L HN 0.159 nan 8.230 nan 0.000 0.432 150 D N 0.343 120.362 120.400 -0.634 0.000 2.104 150 D HA -0.197 4.443 4.640 -0.000 0.000 0.194 150 D C 2.164 178.411 176.300 -0.089 0.000 0.994 150 D CA 1.371 55.184 54.000 -0.313 0.000 0.830 150 D CB -0.009 40.699 40.800 -0.152 0.000 0.959 150 D HN 0.246 nan 8.370 nan 0.000 0.452 151 I N -0.670 119.854 120.570 -0.076 0.000 2.252 151 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 151 I C 2.075 178.242 176.117 0.084 0.000 1.102 151 I CA 0.732 62.036 61.300 0.007 0.000 1.385 151 I CB -0.288 37.718 38.000 0.011 0.000 1.064 151 I HN 0.087 nan 8.210 nan 0.000 0.414 152 Y N 0.881 121.190 120.300 0.015 0.000 2.145 152 Y HA -0.282 4.268 4.550 0.000 0.000 0.286 152 Y C 2.302 178.422 175.900 0.368 0.000 1.145 152 Y CA 1.671 59.911 58.100 0.233 0.000 1.148 152 Y CB -0.184 38.334 38.460 0.097 0.000 0.981 152 Y HN 0.094 nan 8.280 nan 0.000 0.507 153 W N 0.802 122.310 121.300 0.347 0.000 2.318 153 W HA -0.228 4.431 4.660 -0.001 0.000 0.313 153 W C 2.737 179.313 176.519 0.095 0.000 1.221 153 W CA 1.778 59.261 57.345 0.229 0.000 1.266 153 W CB -1.275 28.288 29.460 0.172 0.000 1.150 153 W HN 0.148 nan 8.180 nan 0.000 0.496 154 R N 0.473 121.138 120.500 0.276 0.000 2.062 154 R HA -0.141 4.198 4.340 -0.000 0.000 0.231 154 R C 1.588 177.856 176.300 -0.052 0.000 1.136 154 R CA 2.077 58.237 56.100 0.101 0.000 0.948 154 R CB -0.560 29.778 30.300 0.064 0.000 0.845 154 R HN -0.066 nan 8.270 nan 0.000 0.430 155 D N -0.559 119.734 120.400 -0.179 0.000 2.269 155 D HA -0.095 4.545 4.640 -0.000 0.000 0.208 155 D C 0.770 176.583 176.300 -0.812 0.000 0.963 155 D CA 0.995 54.697 54.000 -0.497 0.000 0.864 155 D CB 0.081 40.499 40.800 -0.637 0.000 0.936 155 D HN 0.270 nan 8.370 nan 0.000 0.505 156 F N -0.135 119.682 119.950 -0.222 0.000 2.661 156 F HA 0.227 4.754 4.527 -0.000 0.000 0.306 156 F C 0.567 176.332 175.800 -0.059 0.000 1.094 156 F CA -0.844 57.030 58.000 -0.210 0.000 1.254 156 F CB 0.020 38.734 39.000 -0.476 0.000 1.040 156 F HN -0.186 nan 8.300 nan 0.000 0.562 157 L N 4.525 125.782 121.223 0.057 0.000 2.573 157 L HA 0.008 4.348 4.340 -0.000 0.000 0.290 157 L C -1.383 175.512 176.870 0.042 0.000 1.247 157 L CA -0.534 54.344 54.840 0.064 0.000 0.876 157 L CB 0.256 42.328 42.059 0.021 0.000 1.123 157 L HN -0.096 nan 8.230 nan 0.000 0.505 158 P HA 0.013 nan 4.420 nan 0.000 0.254 158 P C 0.596 177.948 177.300 0.087 0.000 1.494 158 P CA -0.021 63.113 63.100 0.056 0.000 0.961 158 P CB 0.259 31.986 31.700 0.044 0.000 1.493 159 E N 0.845 121.126 120.200 0.135 0.000 2.097 159 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 159 E C 0.126 176.815 176.600 0.147 0.000 1.000 159 E CA 0.988 57.486 56.400 0.162 0.000 0.804 159 E CB -0.008 29.838 29.700 0.244 0.000 0.740 159 E HN 0.320 nan 8.360 nan 0.000 0.454 160 I N 1.742 122.410 120.570 0.163 0.000 2.478 160 I HA 0.220 4.390 4.170 -0.000 0.000 0.287 160 I C -0.829 175.243 176.117 -0.075 0.000 1.042 160 I CA -0.796 60.545 61.300 0.069 0.000 1.067 160 I CB 2.047 40.148 38.000 0.168 0.000 1.233 160 I HN -0.019 nan 8.210 nan 0.000 0.431 161 I N 8.203 128.701 120.570 -0.120 0.000 2.306 161 I HA 0.301 4.471 4.170 -0.000 0.000 0.288 161 I C -1.959 173.970 176.117 -0.315 0.000 1.036 161 I CA -2.250 58.947 61.300 -0.171 0.000 1.221 161 I CB 0.536 38.498 38.000 -0.064 0.000 1.385 161 I HN 0.261 nan 8.210 nan 0.000 0.472 162 P HA 0.181 nan 4.420 nan 0.000 0.275 162 P C 0.015 177.094 177.300 -0.368 0.000 1.228 162 P CA -0.042 62.645 63.100 -0.687 0.000 0.786 162 P CB 0.852 31.693 31.700 -1.432 0.000 0.927 163 T N -1.794 112.606 114.554 -0.257 0.000 2.862 163 T HA 0.122 4.472 4.350 -0.000 0.000 0.276 163 T C 1.330 175.955 174.700 -0.124 0.000 0.974 163 T CA -0.432 61.567 62.100 -0.169 0.000 0.966 163 T CB 0.866 69.672 68.868 -0.104 0.000 1.072 163 T HN 0.483 nan 8.240 nan 0.000 0.538 164 Q N -0.102 119.622 119.800 -0.127 0.000 2.112 164 Q HA -0.231 4.109 4.340 -0.000 0.000 0.206 164 Q C 2.153 178.219 176.000 0.111 0.000 0.987 164 Q CA 2.128 57.878 55.803 -0.088 0.000 0.858 164 Q CB -0.177 28.494 28.738 -0.112 0.000 0.905 164 Q HN 0.913 nan 8.270 nan 0.000 0.420 165 E N -0.203 120.052 120.200 0.091 0.000 2.051 165 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 165 E C 2.040 178.733 176.600 0.155 0.000 0.991 165 E CA 1.373 57.853 56.400 0.134 0.000 0.799 165 E CB -0.097 29.658 29.700 0.091 0.000 0.748 165 E HN 0.433 nan 8.360 nan 0.000 0.449 166 M N -0.273 119.393 119.600 0.110 0.000 2.108 166 M HA -0.190 4.290 4.480 -0.000 0.000 0.261 166 M C 2.249 178.760 176.300 0.352 0.000 1.066 166 M CA 1.669 57.073 55.300 0.173 0.000 1.107 166 M CB -0.499 32.104 32.600 0.005 0.000 1.356 166 M HN 0.255 nan 8.290 nan 0.000 0.406 167 Y N 1.306 121.704 120.300 0.163 0.000 2.097 167 Y HA -0.244 4.306 4.550 -0.000 0.000 0.282 167 Y C 1.927 178.001 175.900 0.290 0.000 1.152 167 Y CA 1.782 60.063 58.100 0.302 0.000 1.136 167 Y CB -0.310 38.242 38.460 0.153 0.000 0.975 167 Y HN 0.066 nan 8.280 nan 0.000 0.498 168 L N 0.269 121.710 121.223 0.364 0.000 2.083 168 L HA -0.266 4.074 4.340 -0.000 0.000 0.209 168 L C 2.206 179.137 176.870 0.102 0.000 1.083 168 L CA 1.348 56.336 54.840 0.247 0.000 0.752 168 L CB -0.684 41.570 42.059 0.325 0.000 0.899 168 L HN 0.309 nan 8.230 nan 0.000 0.433 169 N N -0.243 118.534 118.700 0.128 0.000 2.084 169 N HA -0.205 4.535 4.740 -0.000 0.000 0.190 169 N C 1.839 177.370 175.510 0.034 0.000 1.030 169 N CA 1.265 54.366 53.050 0.086 0.000 0.849 169 N CB -0.315 38.240 38.487 0.113 0.000 1.012 169 N HN 0.248 nan 8.380 nan 0.000 0.423 170 M N 1.023 120.653 119.600 0.050 0.000 2.080 170 M HA -0.118 4.362 4.480 -0.000 0.000 0.260 170 M C 1.619 177.837 176.300 -0.137 0.000 1.068 170 M CA 1.391 56.645 55.300 -0.077 0.000 1.109 170 M CB -0.499 32.021 32.600 -0.132 0.000 1.342 170 M HN -0.098 nan 8.290 nan 0.000 0.405 171 V N 0.850 120.649 119.914 -0.192 0.000 2.407 171 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 171 V C 2.743 178.790 176.094 -0.078 0.000 1.055 171 V CA 1.517 63.717 62.300 -0.167 0.000 1.049 171 V CB -0.769 30.934 31.823 -0.199 0.000 0.662 171 V HN 0.482 nan 8.190 nan 0.000 0.455 172 M N -0.173 119.398 119.600 -0.048 0.000 2.149 172 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 172 M C 2.088 178.369 176.300 -0.031 0.000 1.064 172 M CA 1.655 56.938 55.300 -0.030 0.000 1.102 172 M CB -1.342 31.254 32.600 -0.006 0.000 1.369 172 M HN 0.470 nan 8.290 nan 0.000 0.408 173 N N -0.101 118.574 118.700 -0.042 0.000 2.092 173 N HA -0.134 4.606 4.740 -0.000 0.000 0.189 173 N C 1.740 177.214 175.510 -0.060 0.000 1.040 173 N CA 1.087 54.108 53.050 -0.049 0.000 0.845 173 N CB -0.100 38.350 38.487 -0.062 0.000 1.017 173 N HN 0.386 nan 8.380 nan 0.000 0.426 174 K N 0.681 121.034 120.400 -0.077 0.000 1.968 174 K HA -0.053 4.267 4.320 -0.000 0.000 0.215 174 K C 1.927 178.510 176.600 -0.027 0.000 1.040 174 K CA 1.790 58.031 56.287 -0.077 0.000 0.959 174 K CB -0.261 32.180 32.500 -0.098 0.000 0.740 174 K HN 0.027 nan 8.250 nan 0.000 0.443 175 T N 0.031 114.590 114.554 0.009 0.000 2.777 175 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 175 T C 1.895 176.685 174.700 0.150 0.000 1.040 175 T CA 1.151 63.312 62.100 0.101 0.000 1.141 175 T CB -0.704 68.237 68.868 0.122 0.000 0.868 175 T HN 0.553 nan 8.240 nan 0.000 0.444 176 G N 1.369 110.192 108.800 0.039 0.000 2.469 176 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.219 176 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.219 176 G C 1.718 176.656 174.900 0.065 0.000 1.150 176 G CA 0.988 46.105 45.100 0.029 0.000 0.763 176 G HN 0.575 nan 8.290 nan 0.000 0.561 177 G N 1.020 109.831 108.800 0.019 0.000 2.491 177 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 177 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 177 G C 1.819 176.710 174.900 -0.015 0.000 1.180 177 G CA 0.964 46.054 45.100 -0.017 0.000 0.774 177 G HN 0.433 nan 8.290 nan 0.000 0.562 178 L N -0.964 120.256 121.223 -0.006 0.000 2.046 178 L HA 0.040 4.380 4.340 -0.000 0.000 0.208 178 L C 2.732 179.545 176.870 -0.094 0.000 1.077 178 L CA 0.770 55.571 54.840 -0.065 0.000 0.747 178 L CB -0.370 41.637 42.059 -0.086 0.000 0.896 178 L HN 0.158 nan 8.230 nan 0.000 0.432 179 F N -0.226 119.670 119.950 -0.090 0.000 2.146 179 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 179 F C 2.756 178.524 175.800 -0.053 0.000 1.096 179 F CA 1.252 59.201 58.000 -0.086 0.000 1.275 179 F CB -0.239 38.698 39.000 -0.105 0.000 1.008 179 F HN -0.131 nan 8.300 nan 0.000 0.480 180 R N -0.335 120.252 120.500 0.145 0.000 2.115 180 R HA -0.149 4.190 4.340 -0.000 0.000 0.230 180 R C 2.083 178.403 176.300 0.033 0.000 1.111 180 R CA 0.998 57.143 56.100 0.075 0.000 0.976 180 R CB -0.679 29.648 30.300 0.046 0.000 0.870 180 R HN 0.226 nan 8.270 nan 0.000 0.445 181 L N 0.801 122.022 121.223 -0.002 0.000 1.970 181 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 181 L C 1.894 178.762 176.870 -0.003 0.000 1.071 181 L CA 2.057 56.883 54.840 -0.023 0.000 0.751 181 L CB -1.053 40.962 42.059 -0.072 0.000 0.889 181 L HN 0.062 nan 8.230 nan 0.000 0.432 182 T N 0.171 114.710 114.554 -0.025 0.000 2.607 182 T HA -0.256 4.094 4.350 -0.000 0.000 0.267 182 T C 1.846 176.554 174.700 0.014 0.000 1.049 182 T CA 2.079 64.166 62.100 -0.021 0.000 1.162 182 T CB -0.617 68.209 68.868 -0.071 0.000 0.863 182 T HN 0.363 nan 8.240 nan 0.000 0.424 183 L N 1.100 122.344 121.223 0.035 0.000 2.012 183 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 183 L C 2.542 179.444 176.870 0.053 0.000 1.073 183 L CA 1.770 56.646 54.840 0.060 0.000 0.748 183 L CB -0.395 41.724 42.059 0.100 0.000 0.891 183 L HN 0.097 nan 8.230 nan 0.000 0.431 184 R N -0.775 119.754 120.500 0.049 0.000 2.096 184 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 184 R C 2.283 178.608 176.300 0.042 0.000 1.127 184 R CA 1.655 57.782 56.100 0.047 0.000 0.968 184 R CB -0.548 29.775 30.300 0.037 0.000 0.861 184 R HN 0.412 nan 8.270 nan 0.000 0.440 185 L N 0.087 121.332 121.223 0.036 0.000 2.046 185 L HA -0.186 4.153 4.340 -0.000 0.000 0.208 185 L C 2.531 179.423 176.870 0.038 0.000 1.077 185 L CA 1.405 56.265 54.840 0.034 0.000 0.747 185 L CB -0.304 41.776 42.059 0.035 0.000 0.896 185 L HN 0.248 nan 8.230 nan 0.000 0.432 186 M N -0.830 118.793 119.600 0.039 0.000 2.099 186 M HA -0.201 4.279 4.480 -0.000 0.000 0.262 186 M C 2.150 178.489 176.300 0.064 0.000 1.067 186 M CA 1.679 57.005 55.300 0.044 0.000 1.124 186 M CB -0.377 32.243 32.600 0.035 0.000 1.353 186 M HN 0.187 nan 8.290 nan 0.000 0.410 187 E N 0.426 120.667 120.200 0.069 0.000 2.085 187 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 187 E C 2.066 178.729 176.600 0.106 0.000 0.994 187 E CA 1.343 57.807 56.400 0.107 0.000 0.801 187 E CB -0.174 29.582 29.700 0.094 0.000 0.743 187 E HN 0.516 nan 8.360 nan 0.000 0.453 188 A N 0.833 123.696 122.820 0.071 0.000 2.015 188 A HA -0.106 4.213 4.320 -0.000 0.000 0.219 188 A C 2.072 179.686 177.584 0.050 0.000 1.163 188 A CA 0.921 52.991 52.037 0.056 0.000 0.646 188 A CB -0.321 18.703 19.000 0.039 0.000 0.806 188 A HN 0.131 nan 8.150 nan 0.000 0.448 189 L N -0.720 120.534 121.223 0.052 0.000 2.446 189 L HA 0.074 4.414 4.340 -0.000 0.000 0.219 189 L C 1.338 178.237 176.870 0.047 0.000 1.116 189 L CA -0.019 54.847 54.840 0.044 0.000 0.844 189 L CB -0.177 41.905 42.059 0.038 0.000 0.970 189 L HN 0.300 nan 8.230 nan 0.000 0.457 190 S N 1.342 117.085 115.700 0.073 0.000 2.563 190 S HA 0.019 4.489 4.470 -0.000 0.000 0.294 190 S C -0.954 173.659 174.600 0.021 0.000 1.279 190 S CA -0.966 57.284 58.200 0.082 0.000 1.069 190 S CB 0.613 63.939 63.200 0.211 0.000 0.828 190 S HN 0.115 nan 8.310 nan 0.000 0.497 191 P HA 0.098 nan 4.420 nan 0.000 0.239 191 P C 0.187 177.455 177.300 -0.052 0.000 1.188 191 P CA 0.036 63.127 63.100 -0.016 0.000 0.794 191 P CB 0.106 31.804 31.700 -0.002 0.000 0.937 196 G N 1.992 110.856 108.800 0.107 0.000 2.795 196 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.664 196 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.664 196 G C 0.025 174.897 174.900 -0.046 0.000 1.381 196 G CA -0.360 44.709 45.100 -0.052 0.000 0.853 196 G HN 0.966 nan 8.290 nan 0.000 0.545 197 H N -0.740 118.357 119.070 0.045 0.000 3.044 197 H HA 0.383 4.939 4.556 -0.000 0.000 0.356 197 H C 0.978 176.329 175.328 0.038 0.000 1.134 197 H CA 0.465 56.539 56.048 0.044 0.000 1.387 197 H CB 0.313 30.091 29.762 0.027 0.000 1.325 197 H HN 0.918 nan 8.280 nan 0.000 0.609 198 S N 0.623 116.469 115.700 0.244 0.000 2.568 198 S HA 0.020 4.490 4.470 -0.000 0.000 0.282 198 S C 1.283 176.042 174.600 0.264 0.000 1.338 198 S CA -0.730 57.575 58.200 0.175 0.000 1.045 198 S CB 0.009 63.298 63.200 0.149 0.000 0.873 198 S HN 0.585 nan 8.310 nan 0.000 0.516 199 L N 4.917 126.239 121.223 0.164 0.000 2.653 199 L HA 0.130 4.470 4.340 -0.000 0.000 0.231 199 L C 1.671 178.696 176.870 0.259 0.000 1.153 199 L CA -0.119 54.862 54.840 0.235 0.000 0.933 199 L CB -0.155 41.994 42.059 0.150 0.000 1.175 199 L HN 0.542 nan 8.230 nan 0.000 0.473 200 V N 1.076 121.100 119.914 0.184 0.000 2.343 200 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 200 V C -0.133 176.032 176.094 0.119 0.000 1.051 200 V CA 1.982 64.363 62.300 0.135 0.000 1.036 200 V CB -1.084 30.797 31.823 0.097 0.000 0.654 200 V HN 0.373 nan 8.190 nan 0.000 0.451 201 P HA -0.177 nan 4.420 nan 0.000 0.216 201 P C 1.720 179.051 177.300 0.051 0.000 1.153 201 P CA 1.384 64.542 63.100 0.096 0.000 0.848 201 P CB -0.129 31.674 31.700 0.171 0.000 0.787 202 F N 0.032 120.000 119.950 0.029 0.000 2.102 202 F HA -0.172 4.355 4.527 0.000 0.000 0.298 202 F C 1.968 177.747 175.800 -0.035 0.000 1.105 202 F CA 1.303 59.303 58.000 -0.001 0.000 1.239 202 F CB -0.939 38.123 39.000 0.102 0.000 0.991 202 F HN -0.243 nan 8.300 nan 0.000 0.474 203 I N 0.866 121.390 120.570 -0.077 0.000 2.493 203 I HA -0.257 3.913 4.170 -0.000 0.000 0.254 203 I C 1.942 177.906 176.117 -0.254 0.000 1.160 203 I CA 1.450 62.651 61.300 -0.164 0.000 1.445 203 I CB -0.843 37.221 38.000 0.106 0.000 1.086 203 I HN 0.208 nan 8.210 nan 0.000 0.433 204 N N -0.413 118.180 118.700 -0.179 0.000 2.142 204 N HA -0.193 4.547 4.740 -0.000 0.000 0.186 204 N C 1.741 177.074 175.510 -0.295 0.000 1.023 204 N CA 0.954 53.891 53.050 -0.190 0.000 0.852 204 N CB -0.135 38.290 38.487 -0.104 0.000 0.998 204 N HN 0.204 nan 8.380 nan 0.000 0.424 205 L N 0.760 121.776 121.223 -0.345 0.000 2.093 205 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 205 L C 1.830 178.438 176.870 -0.437 0.000 1.085 205 L CA 1.207 55.825 54.840 -0.371 0.000 0.755 205 L CB -0.490 41.316 42.059 -0.422 0.000 0.904 205 L HN 0.146 nan 8.230 nan 0.000 0.435 206 L N -0.406 120.454 121.223 -0.605 0.000 2.046 206 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 206 L C 2.396 178.793 176.870 -0.788 0.000 1.077 206 L CA 2.012 56.477 54.840 -0.626 0.000 0.747 206 L CB -1.284 40.380 42.059 -0.659 0.000 0.896 206 L HN 0.349 nan 8.230 nan 0.000 0.432 207 G N -0.738 107.410 108.800 -1.086 0.000 2.418 207 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 207 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 207 G C 1.633 176.302 174.900 -0.385 0.000 1.158 207 G CA 1.074 45.492 45.100 -1.136 0.000 0.771 207 G HN 0.422 nan 8.290 nan 0.000 0.545 208 I N 0.339 120.743 120.570 -0.277 0.000 2.202 208 I HA -0.102 4.068 4.170 -0.000 0.000 0.242 208 I C 2.649 178.712 176.117 -0.090 0.000 1.091 208 I CA 0.766 61.999 61.300 -0.111 0.000 1.368 208 I CB -0.191 37.759 38.000 -0.082 0.000 1.058 208 I HN 0.132 nan 8.210 nan 0.000 0.410 209 I N -0.234 120.245 120.570 -0.151 0.000 2.226 209 I HA -0.348 3.822 4.170 -0.000 0.000 0.245 209 I C 2.620 178.688 176.117 -0.082 0.000 1.100 209 I CA 1.614 62.837 61.300 -0.129 0.000 1.374 209 I CB -0.454 37.458 38.000 -0.146 0.000 1.057 209 I HN 0.200 nan 8.210 nan 0.000 0.413 210 Y N 1.495 121.692 120.300 -0.172 0.000 2.128 210 Y HA -0.391 4.159 4.550 -0.000 0.000 0.284 210 Y C 2.735 178.632 175.900 -0.005 0.000 1.154 210 Y CA 2.212 60.272 58.100 -0.068 0.000 1.149 210 Y CB -0.212 38.223 38.460 -0.042 0.000 0.976 210 Y HN 0.124 nan 8.280 nan 0.000 0.505 211 Q N 0.599 120.500 119.800 0.169 0.000 2.046 211 Q HA -0.139 4.201 4.340 -0.000 0.000 0.200 211 Q C 2.107 178.159 176.000 0.086 0.000 0.975 211 Q CA 2.324 58.225 55.803 0.162 0.000 0.836 211 Q CB -0.525 28.327 28.738 0.191 0.000 0.896 211 Q HN 0.689 nan 8.270 nan 0.000 0.428 212 I N -0.113 120.478 120.570 0.035 0.000 2.315 212 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 212 I C 2.541 178.616 176.117 -0.070 0.000 1.117 212 I CA 1.197 62.457 61.300 -0.065 0.000 1.404 212 I CB -0.315 37.451 38.000 -0.390 0.000 1.071 212 I HN 0.217 nan 8.210 nan 0.000 0.419 213 R N 1.043 121.476 120.500 -0.113 0.000 2.092 213 R HA -0.220 4.120 4.340 -0.000 0.000 0.231 213 R C 1.982 178.249 176.300 -0.054 0.000 1.119 213 R CA 2.027 58.076 56.100 -0.084 0.000 0.970 213 R CB -0.218 29.993 30.300 -0.149 0.000 0.864 213 R HN 0.261 nan 8.270 nan 0.000 0.440 214 D N 0.473 120.769 120.400 -0.173 0.000 2.104 214 D HA -0.188 4.452 4.640 -0.000 0.000 0.194 214 D C 1.228 177.529 176.300 0.002 0.000 0.994 214 D CA 1.835 55.747 54.000 -0.146 0.000 0.830 214 D CB -0.205 40.487 40.800 -0.180 0.000 0.959 214 D HN 0.203 nan 8.370 nan 0.000 0.452 215 D N -1.116 119.325 120.400 0.068 0.000 2.104 215 D HA -0.193 4.447 4.640 -0.000 0.000 0.194 215 D C 1.770 178.136 176.300 0.110 0.000 0.994 215 D CA 0.899 54.969 54.000 0.118 0.000 0.830 215 D CB -0.634 40.280 40.800 0.190 0.000 0.959 215 D HN 0.362 nan 8.370 nan 0.000 0.452 216 Y N 1.204 121.495 120.300 -0.015 0.000 2.114 216 Y HA -0.148 4.402 4.550 -0.000 0.000 0.284 216 Y C 2.149 178.033 175.900 -0.027 0.000 1.143 216 Y CA 1.439 59.525 58.100 -0.024 0.000 1.135 216 Y CB -0.417 38.011 38.460 -0.053 0.000 0.980 216 Y HN -0.071 nan 8.280 nan 0.000 0.499 217 L N 0.451 121.667 121.223 -0.012 0.000 2.141 217 L HA -0.233 4.106 4.340 -0.000 0.000 0.209 217 L C 2.473 179.276 176.870 -0.112 0.000 1.094 217 L CA 1.370 56.140 54.840 -0.116 0.000 0.763 217 L CB -0.753 41.290 42.059 -0.027 0.000 0.908 217 L HN 0.410 nan 8.230 nan 0.000 0.437 218 N N 0.762 119.429 118.700 -0.056 0.000 2.205 218 N HA -0.184 4.556 4.740 -0.000 0.000 0.186 218 N C 1.794 177.287 175.510 -0.028 0.000 1.015 218 N CA 1.340 54.380 53.050 -0.017 0.000 0.862 218 N CB 0.164 38.663 38.487 0.020 0.000 0.986 218 N HN 0.366 nan 8.380 nan 0.000 0.429 219 L N -0.022 121.148 121.223 -0.089 0.000 2.221 219 L HA 0.021 4.361 4.340 -0.000 0.000 0.202 219 L C 2.433 179.241 176.870 -0.104 0.000 1.074 219 L CA 0.460 55.249 54.840 -0.084 0.000 0.795 219 L CB -0.352 41.639 42.059 -0.114 0.000 0.960 219 L HN -0.017 nan 8.230 nan 0.000 0.458 220 K N 0.738 120.960 120.400 -0.296 0.000 2.097 220 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 220 K C 1.626 178.134 176.600 -0.153 0.000 1.049 220 K CA 1.439 57.528 56.287 -0.331 0.000 0.933 220 K CB -0.174 31.924 32.500 -0.671 0.000 0.717 220 K HN 0.148 nan 8.250 nan 0.000 0.442 221 D N -0.572 119.764 120.400 -0.107 0.000 2.117 221 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 221 D C 1.681 177.982 176.300 0.002 0.000 0.987 221 D CA 0.926 54.893 54.000 -0.056 0.000 0.829 221 D CB -0.249 40.518 40.800 -0.056 0.000 0.961 221 D HN 0.176 nan 8.370 nan 0.000 0.460 222 F N 1.371 121.265 119.950 -0.093 0.000 2.113 222 F HA -0.057 4.469 4.527 -0.000 0.000 0.297 222 F C 1.500 177.267 175.800 -0.054 0.000 1.103 222 F CA 0.954 58.922 58.000 -0.052 0.000 1.248 222 F CB -0.172 38.817 39.000 -0.018 0.000 0.999 222 F HN -0.146 nan 8.300 nan 0.000 0.475 231 A N 0.855 123.715 122.820 0.066 0.000 2.745 231 A HA -0.321 3.999 4.320 -0.000 0.000 0.296 231 A C 1.423 178.929 177.584 -0.130 0.000 1.500 231 A CA 1.493 53.410 52.037 -0.201 0.000 0.766 231 A CB -2.298 16.287 19.000 -0.691 0.000 1.030 231 A HN 0.659 nan 8.150 nan 0.000 0.489 232 E N 0.416 120.669 120.200 0.089 0.000 2.209 232 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 232 E C 1.219 177.774 176.600 -0.075 0.000 0.993 232 E CA 1.831 58.158 56.400 -0.122 0.000 0.819 232 E CB -0.136 29.459 29.700 -0.174 0.000 0.745 232 E HN 0.686 nan 8.360 nan 0.000 0.477 233 D N -0.355 120.038 120.400 -0.012 0.000 2.178 233 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 233 D C 1.795 178.069 176.300 -0.043 0.000 0.980 233 D CA 0.927 54.923 54.000 -0.007 0.000 0.842 233 D CB -0.096 40.719 40.800 0.024 0.000 0.948 233 D HN 0.356 nan 8.370 nan 0.000 0.472 234 I N 0.367 120.884 120.570 -0.090 0.000 2.286 234 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 234 I C 2.157 178.212 176.117 -0.102 0.000 1.104 234 I CA 0.932 62.172 61.300 -0.101 0.000 1.397 234 I CB -0.235 37.677 38.000 -0.146 0.000 1.072 234 I HN -0.063 nan 8.210 nan 0.000 0.417 235 T N -0.088 114.387 114.554 -0.131 0.000 2.833 235 T HA -0.233 4.117 4.350 -0.000 0.000 0.269 235 T C 1.775 176.418 174.700 -0.095 0.000 1.054 235 T CA 1.398 63.423 62.100 -0.126 0.000 1.135 235 T CB -0.221 68.546 68.868 -0.169 0.000 0.869 235 T HN 0.439 nan 8.240 nan 0.000 0.466 236 E N 0.468 120.621 120.200 -0.079 0.000 2.285 236 E HA 0.036 4.386 4.350 -0.000 0.000 0.194 236 E C 1.526 178.100 176.600 -0.043 0.000 0.997 236 E CA 0.604 56.970 56.400 -0.056 0.000 0.845 236 E CB -0.194 29.486 29.700 -0.033 0.000 0.782 236 E HN 0.522 nan 8.360 nan 0.000 0.491 237 G N 2.164 110.940 108.800 -0.040 0.000 2.136 237 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.242 237 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.242 237 G C 0.146 175.051 174.900 0.008 0.000 0.989 237 G CA 0.440 45.523 45.100 -0.029 0.000 0.682 237 G HN 0.297 nan 8.290 nan 0.000 0.522 238 K N 0.361 120.777 120.400 0.027 0.000 2.489 238 K HA 0.189 4.509 4.320 -0.000 0.000 0.278 238 K C 0.793 177.460 176.600 0.111 0.000 1.000 238 K CA -0.457 55.879 56.287 0.081 0.000 1.012 238 K CB 0.034 32.585 32.500 0.086 0.000 0.903 238 K HN 0.048 nan 8.250 nan 0.000 0.485 239 L N 5.218 126.556 121.223 0.191 0.000 2.391 239 L HA 0.025 4.365 4.340 -0.000 0.000 0.249 239 L C 0.627 177.654 176.870 0.262 0.000 1.308 239 L CA 0.478 55.440 54.840 0.202 0.000 1.209 239 L CB -1.200 41.038 42.059 0.298 0.000 1.401 239 L HN 0.653 nan 8.230 nan 0.000 0.416 240 S N -0.261 115.539 115.700 0.166 0.000 2.600 240 S HA 0.089 4.558 4.470 -0.000 0.000 0.265 240 S C 1.245 175.824 174.600 -0.036 0.000 1.325 240 S CA -0.400 57.907 58.200 0.178 0.000 1.002 240 S CB 0.791 64.064 63.200 0.121 0.000 0.921 240 S HN 0.380 nan 8.310 nan 0.000 0.554 241 F N 2.691 122.432 119.950 -0.347 0.000 2.065 241 F HA 0.051 4.578 4.527 -0.000 0.000 0.298 241 F C -1.056 174.563 175.800 -0.303 0.000 1.112 241 F CA 1.616 59.206 58.000 -0.683 0.000 1.212 241 F CB -1.406 37.254 39.000 -0.567 0.000 0.975 241 F HN 0.483 nan 8.300 nan 0.000 0.476 242 P HA -0.185 nan 4.420 nan 0.000 0.216 242 P C 2.089 179.341 177.300 -0.081 0.000 1.153 242 P CA 1.476 64.580 63.100 0.007 0.000 0.848 242 P CB -0.090 31.656 31.700 0.077 0.000 0.787 243 I N -1.035 119.487 120.570 -0.080 0.000 2.226 243 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 243 I C 2.200 178.228 176.117 -0.147 0.000 1.100 243 I CA 1.485 62.732 61.300 -0.088 0.000 1.374 243 I CB -1.140 36.831 38.000 -0.049 0.000 1.057 243 I HN -0.131 nan 8.210 nan 0.000 0.413 244 V N 0.679 120.457 119.914 -0.227 0.000 2.295 244 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 244 V C 2.622 178.515 176.094 -0.335 0.000 1.049 244 V CA 2.011 64.135 62.300 -0.294 0.000 1.024 244 V CB -1.010 30.569 31.823 -0.406 0.000 0.648 244 V HN 0.494 nan 8.190 nan 0.000 0.447 245 H N 0.811 119.572 119.070 -0.514 0.000 2.321 245 H HA -0.166 4.389 4.556 -0.000 0.000 0.300 245 H C 2.248 177.415 175.328 -0.268 0.000 1.087 245 H CA 2.126 57.870 56.048 -0.505 0.000 1.319 245 H CB -0.043 29.330 29.762 -0.649 0.000 1.379 245 H HN 0.375 nan 8.280 nan 0.000 0.501 246 A N 1.421 124.179 122.820 -0.103 0.000 1.908 246 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 246 A C 2.950 180.510 177.584 -0.039 0.000 1.181 246 A CA 1.408 53.418 52.037 -0.046 0.000 0.627 246 A CB -0.914 18.069 19.000 -0.029 0.000 0.818 246 A HN 0.442 nan 8.150 nan 0.000 0.445 247 L N -0.382 120.782 121.223 -0.097 0.000 2.056 247 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 247 L C 2.293 179.178 176.870 0.025 0.000 1.078 247 L CA 1.254 56.056 54.840 -0.063 0.000 0.749 247 L CB -0.524 41.448 42.059 -0.145 0.000 0.901 247 L HN 0.454 nan 8.230 nan 0.000 0.433 248 N N -0.493 118.140 118.700 -0.112 0.000 2.300 248 N HA -0.148 4.591 4.740 -0.000 0.000 0.179 248 N C 1.802 177.217 175.510 -0.160 0.000 1.016 248 N CA 0.967 53.933 53.050 -0.140 0.000 0.876 248 N CB -0.087 38.275 38.487 -0.208 0.000 0.979 248 N HN 0.206 nan 8.380 nan 0.000 0.432 249 F N 2.723 122.438 119.950 -0.391 0.000 2.069 249 F HA -0.229 4.297 4.527 -0.000 0.000 0.298 249 F C 2.662 178.362 175.800 -0.167 0.000 1.113 249 F CA 2.007 59.788 58.000 -0.363 0.000 1.214 249 F CB -0.683 38.016 39.000 -0.501 0.000 0.978 249 F HN 0.026 nan 8.300 nan 0.000 0.474 250 T N -1.460 113.163 114.554 0.114 0.000 2.788 250 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 250 T C 2.070 176.726 174.700 -0.073 0.000 1.044 250 T CA 1.533 63.674 62.100 0.068 0.000 1.139 250 T CB -0.638 68.354 68.868 0.206 0.000 0.867 250 T HN 0.423 nan 8.240 nan 0.000 0.454 251 K N 0.976 121.328 120.400 -0.080 0.000 2.002 251 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 251 K C 2.420 178.891 176.600 -0.216 0.000 1.048 251 K CA 1.780 57.932 56.287 -0.226 0.000 0.930 251 K CB -0.729 31.635 32.500 -0.227 0.000 0.714 251 K HN 0.318 nan 8.250 nan 0.000 0.438 252 T N 1.704 116.118 114.554 -0.233 0.000 2.665 252 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 252 T C 1.468 176.003 174.700 -0.276 0.000 1.035 252 T CA 1.484 63.434 62.100 -0.250 0.000 1.151 252 T CB -0.044 68.650 68.868 -0.289 0.000 0.862 252 T HN 0.211 nan 8.240 nan 0.000 0.438 253 K N 0.575 120.743 120.400 -0.386 0.000 2.487 253 K HA 0.213 4.533 4.320 -0.000 0.000 0.192 253 K C 1.490 177.969 176.600 -0.202 0.000 1.027 253 K CA 0.480 56.559 56.287 -0.347 0.000 1.054 253 K CB -0.359 31.806 32.500 -0.558 0.000 0.824 253 K HN 0.506 nan 8.250 nan 0.000 0.510 254 G N 2.095 110.790 108.800 -0.175 0.000 2.179 254 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.257 254 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.257 254 G C -0.175 174.676 174.900 -0.081 0.000 1.010 254 G CA 0.077 45.104 45.100 -0.123 0.000 0.736 254 G HN 0.455 nan 8.290 nan 0.000 0.513 255 Q N 0.424 120.187 119.800 -0.062 0.000 2.664 255 Q HA 0.314 4.654 4.340 -0.000 0.000 0.223 255 Q C 1.646 177.662 176.000 0.026 0.000 1.298 255 Q CA 0.278 56.083 55.803 0.004 0.000 0.965 255 Q CB 0.204 28.977 28.738 0.059 0.000 1.510 255 Q HN 0.409 nan 8.270 nan 0.000 0.567 256 T N 0.790 115.343 114.554 -0.001 0.000 2.708 256 T HA -0.215 4.135 4.350 -0.000 0.000 0.266 256 T C 1.604 176.339 174.700 0.058 0.000 1.037 256 T CA 1.566 63.671 62.100 0.008 0.000 1.146 256 T CB 0.088 68.945 68.868 -0.018 0.000 0.865 256 T HN 0.499 nan 8.240 nan 0.000 0.435 257 E N 1.091 121.317 120.200 0.044 0.000 2.077 257 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 257 E C 2.265 178.901 176.600 0.060 0.000 0.989 257 E CA 1.330 57.758 56.400 0.046 0.000 0.800 257 E CB -0.174 29.545 29.700 0.032 0.000 0.746 257 E HN 0.462 nan 8.360 nan 0.000 0.452 258 Q N -1.217 118.626 119.800 0.072 0.000 2.079 258 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 258 Q C 2.018 178.065 176.000 0.078 0.000 0.974 258 Q CA 1.754 57.601 55.803 0.074 0.000 0.840 258 Q CB -0.406 28.388 28.738 0.094 0.000 0.898 258 Q HN 0.519 nan 8.270 nan 0.000 0.430 259 H N 0.449 119.524 119.070 0.009 0.000 2.319 259 H HA -0.073 4.483 4.556 -0.000 0.000 0.299 259 H C 1.395 176.717 175.328 -0.010 0.000 1.092 259 H CA 2.078 58.122 56.048 -0.006 0.000 1.302 259 H CB 0.006 29.755 29.762 -0.022 0.000 1.373 259 H HN 0.315 nan 8.280 nan 0.000 0.497 260 N N -0.744 118.029 118.700 0.122 0.000 2.188 260 N HA -0.150 4.590 4.740 -0.000 0.000 0.184 260 N C 1.762 177.265 175.510 -0.012 0.000 1.018 260 N CA 0.858 53.940 53.050 0.053 0.000 0.858 260 N CB 0.026 38.557 38.487 0.074 0.000 0.989 260 N HN 0.390 nan 8.380 nan 0.000 0.426 261 E N 1.555 121.754 120.200 -0.002 0.000 2.072 261 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 261 E C 1.718 178.296 176.600 -0.038 0.000 0.985 261 E CA 0.881 57.275 56.400 -0.011 0.000 0.801 261 E CB -0.138 29.566 29.700 0.007 0.000 0.750 261 E HN 0.302 nan 8.360 nan 0.000 0.452 262 I N 0.289 120.822 120.570 -0.062 0.000 2.127 262 I HA -0.313 3.856 4.170 -0.000 0.000 0.241 262 I C 2.318 178.372 176.117 -0.105 0.000 1.075 262 I CA 1.152 62.399 61.300 -0.087 0.000 1.334 262 I CB -0.331 37.595 38.000 -0.122 0.000 1.040 262 I HN 0.161 nan 8.210 nan 0.000 0.405 263 L N 0.004 121.140 121.223 -0.145 0.000 2.042 263 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 263 L C 2.770 179.600 176.870 -0.067 0.000 1.076 263 L CA 1.367 56.136 54.840 -0.117 0.000 0.749 263 L CB -0.655 41.328 42.059 -0.126 0.000 0.893 263 L HN 0.232 nan 8.230 nan 0.000 0.432 264 R N 0.672 121.141 120.500 -0.051 0.000 2.081 264 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 264 R C 2.314 178.591 176.300 -0.038 0.000 1.131 264 R CA 1.528 57.608 56.100 -0.035 0.000 0.960 264 R CB -0.199 30.088 30.300 -0.022 0.000 0.856 264 R HN 0.309 nan 8.270 nan 0.000 0.436 265 I N 0.772 121.318 120.570 -0.040 0.000 2.252 265 I HA -0.289 3.880 4.170 -0.000 0.000 0.245 265 I C 2.218 178.305 176.117 -0.050 0.000 1.102 265 I CA 0.995 62.271 61.300 -0.041 0.000 1.385 265 I CB -0.200 37.778 38.000 -0.037 0.000 1.064 265 I HN 0.225 nan 8.210 nan 0.000 0.414 266 L N 0.274 121.464 121.223 -0.055 0.000 2.013 266 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 266 L C 2.478 179.315 176.870 -0.055 0.000 1.073 266 L CA 1.562 56.369 54.840 -0.055 0.000 0.753 266 L CB -0.581 41.446 42.059 -0.053 0.000 0.890 266 L HN 0.278 nan 8.230 nan 0.000 0.432 267 L N -0.665 120.526 121.223 -0.052 0.000 2.362 267 L HA -0.177 4.163 4.340 -0.000 0.000 0.219 267 L C 2.384 179.222 176.870 -0.053 0.000 1.134 267 L CA 0.538 55.346 54.840 -0.054 0.000 0.807 267 L CB -0.318 41.713 42.059 -0.047 0.000 0.927 267 L HN 0.293 nan 8.230 nan 0.000 0.447 268 L N -0.624 120.570 121.223 -0.048 0.000 2.191 268 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 268 L C 0.742 177.580 176.870 -0.054 0.000 1.103 268 L CA 0.224 55.037 54.840 -0.046 0.000 0.769 268 L CB -0.246 41.789 42.059 -0.041 0.000 0.908 268 L HN 0.282 nan 8.230 nan 0.000 0.438 269 R N 0.284 120.747 120.500 -0.062 0.000 3.336 269 R HA -0.147 4.193 4.340 -0.000 0.000 0.260 269 R C 0.204 176.461 176.300 -0.072 0.000 1.032 269 R CA 0.767 56.825 56.100 -0.070 0.000 0.693 269 R CB -2.996 27.262 30.300 -0.069 0.000 1.134 269 R HN 0.267 nan 8.270 nan 0.000 0.433 270 T N -1.399 113.112 114.554 -0.072 0.000 2.922 270 T HA 0.422 4.772 4.350 -0.000 0.000 0.285 270 T C 0.984 175.632 174.700 -0.087 0.000 1.005 270 T CA -0.012 62.047 62.100 -0.068 0.000 1.061 270 T CB 1.000 69.837 68.868 -0.052 0.000 1.007 270 T HN 0.251 nan 8.240 nan 0.000 0.502 271 S N 2.246 117.902 115.700 -0.074 0.000 2.578 271 S HA 0.154 4.624 4.470 -0.000 0.000 0.231 271 S C 0.220 174.800 174.600 -0.034 0.000 0.994 271 S CA -0.494 57.657 58.200 -0.082 0.000 0.956 271 S CB 0.078 63.229 63.200 -0.081 0.000 0.870 271 S HN 0.817 nan 8.310 nan 0.000 0.494 272 D N 2.940 123.328 120.400 -0.021 0.000 2.401 272 D HA -0.004 4.636 4.640 -0.000 0.000 0.254 272 D C 1.116 177.444 176.300 0.048 0.000 1.192 272 D CA 0.234 54.242 54.000 0.014 0.000 0.885 272 D CB 0.913 41.717 40.800 0.008 0.000 1.147 272 D HN 0.354 nan 8.370 nan 0.000 0.478 273 K N 3.312 123.780 120.400 0.114 0.000 2.148 273 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 273 K C 0.926 177.665 176.600 0.231 0.000 1.050 273 K CA 0.959 57.400 56.287 0.256 0.000 0.942 273 K CB 0.237 32.921 32.500 0.306 0.000 0.724 273 K HN 0.295 nan 8.250 nan 0.000 0.446 274 D N 1.232 121.709 120.400 0.128 0.000 2.149 274 D HA -0.043 4.597 4.640 -0.000 0.000 0.201 274 D C 2.087 178.436 176.300 0.082 0.000 0.972 274 D CA 1.068 55.128 54.000 0.100 0.000 0.835 274 D CB 0.019 40.855 40.800 0.061 0.000 0.966 274 D HN 0.286 nan 8.370 nan 0.000 0.476 275 I N 1.227 121.829 120.570 0.053 0.000 2.252 275 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 275 I C 2.379 178.508 176.117 0.019 0.000 1.102 275 I CA 0.974 62.290 61.300 0.026 0.000 1.385 275 I CB -0.094 37.908 38.000 0.003 0.000 1.064 275 I HN -0.100 nan 8.210 nan 0.000 0.414 276 K N 0.340 120.745 120.400 0.008 0.000 2.057 276 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 276 K C 2.087 178.715 176.600 0.048 0.000 1.049 276 K CA 1.164 57.417 56.287 -0.057 0.000 0.931 276 K CB -0.288 32.051 32.500 -0.269 0.000 0.714 276 K HN 0.119 nan 8.250 nan 0.000 0.440 277 L N 2.216 123.557 121.223 0.197 0.000 2.083 277 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 277 L C 2.259 179.202 176.870 0.122 0.000 1.083 277 L CA 1.737 56.711 54.840 0.223 0.000 0.752 277 L CB -0.479 41.713 42.059 0.222 0.000 0.899 277 L HN 0.069 nan 8.230 nan 0.000 0.433 278 K N -0.942 119.512 120.400 0.089 0.000 2.032 278 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 278 K C 2.139 178.772 176.600 0.055 0.000 1.048 278 K CA 1.863 58.192 56.287 0.070 0.000 0.927 278 K CB -0.357 32.172 32.500 0.049 0.000 0.712 278 K HN 0.275 nan 8.250 nan 0.000 0.441 279 L N 1.786 123.026 121.223 0.029 0.000 2.017 279 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 279 L C 2.020 178.894 176.870 0.005 0.000 1.073 279 L CA 1.547 56.390 54.840 0.006 0.000 0.745 279 L CB -0.390 41.655 42.059 -0.022 0.000 0.894 279 L HN 0.272 nan 8.230 nan 0.000 0.432 280 I N -0.653 119.926 120.570 0.015 0.000 2.208 280 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 280 I C 2.341 178.450 176.117 -0.015 0.000 1.097 280 I CA 1.020 62.321 61.300 0.001 0.000 1.363 280 I CB -0.423 37.604 38.000 0.045 0.000 1.051 280 I HN 0.380 nan 8.210 nan 0.000 0.413 281 Q N 0.224 120.049 119.800 0.042 0.000 2.297 281 Q HA -0.045 4.295 4.340 -0.000 0.000 0.204 281 Q C 2.275 178.344 176.000 0.114 0.000 0.962 281 Q CA 1.215 57.068 55.803 0.084 0.000 0.879 281 Q CB -0.076 28.814 28.738 0.254 0.000 0.947 281 Q HN 0.596 nan 8.270 nan 0.000 0.462 282 I N 0.425 121.042 120.570 0.078 0.000 2.202 282 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 282 I C 2.119 178.239 176.117 0.006 0.000 1.091 282 I CA 0.888 62.231 61.300 0.071 0.000 1.368 282 I CB -0.205 37.822 38.000 0.045 0.000 1.058 282 I HN 0.153 nan 8.210 nan 0.000 0.410 283 L N 0.213 121.413 121.223 -0.037 0.000 2.131 283 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 283 L C 2.488 179.269 176.870 -0.147 0.000 1.092 283 L CA 1.209 56.001 54.840 -0.082 0.000 0.759 283 L CB -0.681 41.336 42.059 -0.069 0.000 0.903 283 L HN 0.296 nan 8.230 nan 0.000 0.435 284 E N 0.797 120.868 120.200 -0.215 0.000 2.016 284 E HA -0.163 4.187 4.350 -0.000 0.000 0.190 284 E C 1.817 178.121 176.600 -0.494 0.000 0.985 284 E CA 1.805 57.936 56.400 -0.447 0.000 0.802 284 E CB -0.167 29.080 29.700 -0.754 0.000 0.762 284 E HN 0.425 nan 8.360 nan 0.000 0.448 285 F N -0.907 119.031 119.950 -0.020 0.000 2.678 285 F HA 0.260 4.787 4.527 -0.000 0.000 0.291 285 F C 1.798 177.589 175.800 -0.015 0.000 1.123 285 F CA 0.441 58.434 58.000 -0.013 0.000 1.395 285 F CB 0.243 39.244 39.000 0.002 0.000 1.121 285 F HN 0.076 nan 8.300 nan 0.000 0.592 286 D N -0.291 120.192 120.400 0.137 0.000 2.323 286 D HA -0.079 4.561 4.640 -0.000 0.000 0.218 286 D C 2.022 178.316 176.300 -0.010 0.000 0.973 286 D CA 1.549 55.608 54.000 0.100 0.000 0.890 286 D CB 0.211 41.078 40.800 0.113 0.000 1.011 286 D HN 0.139 nan 8.370 nan 0.000 0.499 287 T N -3.561 110.882 114.554 -0.185 0.000 2.985 287 T HA 0.136 4.486 4.350 -0.000 0.000 0.254 287 T C 0.446 174.722 174.700 -0.706 0.000 1.021 287 T CA -0.221 61.483 62.100 -0.658 0.000 0.957 287 T CB 0.057 68.706 68.868 -0.366 0.000 1.047 287 T HN 0.011 nan 8.240 nan 0.000 0.511 288 N N 1.311 119.809 118.700 -0.336 0.000 2.721 288 N HA -0.150 4.590 4.740 -0.000 0.000 0.249 288 N C 0.759 176.108 175.510 -0.267 0.000 1.072 288 N CA 0.902 53.809 53.050 -0.239 0.000 0.710 288 N CB -1.777 36.608 38.487 -0.170 0.000 0.993 288 N HN 0.475 nan 8.380 nan 0.000 0.547 289 S N -0.195 115.346 115.700 -0.265 0.000 2.414 289 S HA 0.104 4.574 4.470 -0.000 0.000 0.227 289 S C 2.064 176.594 174.600 -0.118 0.000 1.022 289 S CA 0.422 58.431 58.200 -0.318 0.000 0.958 289 S CB 0.273 63.412 63.200 -0.101 0.000 0.797 289 S HN 0.382 nan 8.310 nan 0.000 0.493 290 L N 1.166 122.358 121.223 -0.052 0.000 2.027 290 L HA -0.071 4.269 4.340 -0.000 0.000 0.206 290 L C 2.864 179.806 176.870 0.120 0.000 1.074 290 L CA 1.260 56.156 54.840 0.093 0.000 0.745 290 L CB -0.862 41.202 42.059 0.008 0.000 0.898 290 L HN 0.305 nan 8.230 nan 0.000 0.433 291 A N -0.418 122.408 122.820 0.010 0.000 1.877 291 A HA -0.296 4.024 4.320 -0.000 0.000 0.216 291 A C 2.236 179.813 177.584 -0.011 0.000 1.186 291 A CA 1.700 53.736 52.037 -0.003 0.000 0.620 291 A CB -1.016 17.972 19.000 -0.021 0.000 0.822 291 A HN 0.463 nan 8.150 nan 0.000 0.443 292 Y N 1.255 121.452 120.300 -0.173 0.000 2.097 292 Y HA -0.245 4.305 4.550 -0.000 0.000 0.282 292 Y C 2.715 178.586 175.900 -0.048 0.000 1.152 292 Y CA 2.583 60.577 58.100 -0.177 0.000 1.136 292 Y CB -0.715 37.413 38.460 -0.553 0.000 0.975 292 Y HN 0.320 nan 8.280 nan 0.000 0.498 293 T N 0.745 115.380 114.554 0.136 0.000 2.708 293 T HA -0.234 4.116 4.350 -0.000 0.000 0.266 293 T C 1.887 176.461 174.700 -0.211 0.000 1.037 293 T CA 1.760 63.927 62.100 0.111 0.000 1.146 293 T CB -0.355 68.661 68.868 0.246 0.000 0.865 293 T HN 0.302 nan 8.240 nan 0.000 0.435 294 K N 1.248 121.446 120.400 -0.335 0.000 2.044 294 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 294 K C 2.334 178.758 176.600 -0.292 0.000 1.049 294 K CA 1.642 57.620 56.287 -0.515 0.000 0.927 294 K CB -0.304 32.003 32.500 -0.322 0.000 0.713 294 K HN 0.307 nan 8.250 nan 0.000 0.443 295 N N -0.297 118.286 118.700 -0.196 0.000 2.244 295 N HA -0.178 4.562 4.740 -0.000 0.000 0.183 295 N C 1.881 177.287 175.510 -0.175 0.000 1.016 295 N CA 0.941 53.889 53.050 -0.169 0.000 0.866 295 N CB -0.092 38.303 38.487 -0.152 0.000 0.980 295 N HN 0.200 nan 8.380 nan 0.000 0.430 296 F N 1.560 121.291 119.950 -0.365 0.000 2.186 296 F HA 0.023 4.550 4.527 0.000 0.000 0.299 296 F C 2.199 177.812 175.800 -0.311 0.000 1.090 296 F CA 0.852 58.648 58.000 -0.340 0.000 1.307 296 F CB -0.059 38.739 39.000 -0.336 0.000 1.019 296 F HN -0.014 nan 8.300 nan 0.000 0.489 297 I N 0.183 120.668 120.570 -0.142 0.000 2.202 297 I HA -0.349 3.821 4.170 -0.000 0.000 0.242 297 I C 1.947 177.940 176.117 -0.206 0.000 1.091 297 I CA 1.843 63.018 61.300 -0.209 0.000 1.368 297 I CB -0.676 37.148 38.000 -0.293 0.000 1.058 297 I HN 0.179 nan 8.210 nan 0.000 0.410 298 N N 0.191 118.772 118.700 -0.197 0.000 2.104 298 N HA -0.243 4.497 4.740 -0.000 0.000 0.190 298 N C 1.851 177.264 175.510 -0.161 0.000 1.024 298 N CA 1.031 53.987 53.050 -0.157 0.000 0.853 298 N CB -0.089 38.318 38.487 -0.134 0.000 1.008 298 N HN 0.420 nan 8.380 nan 0.000 0.424 299 Q N 0.573 120.245 119.800 -0.213 0.000 2.124 299 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 299 Q C 2.118 177.970 176.000 -0.247 0.000 0.977 299 Q CA 0.930 56.590 55.803 -0.237 0.000 0.850 299 Q CB -0.009 28.526 28.738 -0.338 0.000 0.901 299 Q HN 0.436 nan 8.270 nan 0.000 0.429 300 L N -0.460 120.587 121.223 -0.294 0.000 2.027 300 L HA -0.168 4.172 4.340 -0.000 0.000 0.206 300 L C 2.339 179.108 176.870 -0.168 0.000 1.074 300 L CA 0.763 55.451 54.840 -0.255 0.000 0.745 300 L CB -0.504 41.405 42.059 -0.251 0.000 0.898 300 L HN 0.087 nan 8.230 nan 0.000 0.433 301 V N 0.281 120.111 119.914 -0.140 0.000 2.392 301 V HA -0.267 3.852 4.120 -0.000 0.000 0.249 301 V C 2.139 178.203 176.094 -0.051 0.000 1.059 301 V CA 1.715 63.963 62.300 -0.087 0.000 1.051 301 V CB -0.698 31.077 31.823 -0.080 0.000 0.658 301 V HN 0.488 nan 8.190 nan 0.000 0.455 302 N N -0.329 118.332 118.700 -0.067 0.000 2.381 302 N HA -0.057 4.683 4.740 -0.000 0.000 0.182 302 N C 1.684 177.191 175.510 -0.004 0.000 1.025 302 N CA 1.128 54.156 53.050 -0.036 0.000 0.888 302 N CB -0.302 38.153 38.487 -0.052 0.000 0.965 302 N HN 0.457 nan 8.380 nan 0.000 0.438 303 M N -0.323 119.268 119.600 -0.016 0.000 2.374 303 M HA -0.020 4.460 4.480 -0.000 0.000 0.264 303 M C 1.477 177.874 176.300 0.161 0.000 1.067 303 M CA 1.038 56.373 55.300 0.059 0.000 1.103 303 M CB 0.020 32.612 32.600 -0.014 0.000 1.402 303 M HN 0.101 nan 8.290 nan 0.000 0.444 304 I N -0.796 119.838 120.570 0.108 0.000 2.685 304 I HA -0.139 4.031 4.170 -0.000 0.000 0.251 304 I C 2.067 178.261 176.117 0.130 0.000 1.102 304 I CA 0.634 62.045 61.300 0.185 0.000 1.442 304 I CB -0.264 37.853 38.000 0.194 0.000 1.194 304 I HN 0.105 nan 8.210 nan 0.000 0.448 305 K N 1.030 121.476 120.400 0.077 0.000 2.281 305 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 305 K C 0.688 177.313 176.600 0.041 0.000 1.046 305 K CA 1.014 57.332 56.287 0.051 0.000 0.938 305 K CB -0.079 32.437 32.500 0.027 0.000 0.737 305 K HN 0.278 nan 8.250 nan 0.000 0.458 306 N N 1.007 119.735 118.700 0.047 0.000 2.273 306 N HA -0.034 4.706 4.740 -0.000 0.000 0.231 306 N C -0.633 174.899 175.510 0.037 0.000 1.134 306 N CA 0.236 53.305 53.050 0.032 0.000 0.856 306 N CB 0.654 39.153 38.487 0.019 0.000 1.068 306 N HN 0.093 nan 8.380 nan 0.000 0.510 307 D N 0.132 120.569 120.400 0.061 0.000 2.994 307 D HA 0.153 4.793 4.640 -0.000 0.000 0.240 307 D C 0.697 177.000 176.300 0.005 0.000 1.195 307 D CA -0.139 53.885 54.000 0.041 0.000 0.957 307 D CB -0.292 40.583 40.800 0.126 0.000 1.105 307 D HN -0.058 nan 8.370 nan 0.000 0.477 308 N N 0.494 119.190 118.700 -0.006 0.000 2.289 308 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 308 N C 0.659 176.156 175.510 -0.021 0.000 1.016 308 N CA 0.814 53.858 53.050 -0.010 0.000 0.872 308 N CB 0.128 38.608 38.487 -0.010 0.000 0.973 308 N HN 0.485 nan 8.380 nan 0.000 0.433 309 E N 0.552 120.728 120.200 -0.039 0.000 2.445 309 E HA 0.099 4.449 4.350 -0.000 0.000 0.189 309 E C -0.470 176.104 176.600 -0.042 0.000 1.069 309 E CA -0.197 56.176 56.400 -0.046 0.000 0.871 309 E CB -0.197 29.462 29.700 -0.070 0.000 0.991 309 E HN 0.252 nan 8.360 nan 0.000 0.481 310 N N 1.965 120.649 118.700 -0.027 0.000 2.702 310 N HA -0.252 4.488 4.740 -0.000 0.000 0.255 310 N C 0.831 176.361 175.510 0.033 0.000 0.983 310 N CA 1.137 54.194 53.050 0.012 0.000 0.768 310 N CB -0.669 37.832 38.487 0.024 0.000 0.918 310 N HN 0.433 nan 8.380 nan 0.000 0.540 311 K N -0.452 119.855 120.400 -0.154 0.000 2.062 311 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 311 K C 1.388 177.714 176.600 -0.456 0.000 1.051 311 K CA 1.062 57.113 56.287 -0.393 0.000 0.941 311 K CB 0.036 32.166 32.500 -0.618 0.000 0.719 311 K HN 0.416 nan 8.250 nan 0.000 0.440 312 Y N 0.560 120.846 120.300 -0.023 0.000 2.353 312 Y HA 0.185 4.735 4.550 -0.000 0.000 0.294 312 Y C 0.910 176.884 175.900 0.124 0.000 1.135 312 Y CA -0.834 57.316 58.100 0.084 0.000 1.176 312 Y CB 0.262 38.830 38.460 0.179 0.000 1.124 312 Y HN -0.130 nan 8.280 nan 0.000 0.537 313 L N 2.855 124.165 121.223 0.146 0.000 2.473 313 L HA 0.070 4.409 4.340 -0.000 0.000 0.268 313 L C -1.814 175.005 176.870 -0.084 0.000 1.215 313 L CA -1.957 52.771 54.840 -0.188 0.000 0.823 313 L CB 0.102 42.091 42.059 -0.118 0.000 1.099 313 L HN -0.052 nan 8.230 nan 0.000 0.483 330 L N 1.044 122.328 121.223 0.102 0.000 2.046 330 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 330 L C 2.136 179.105 176.870 0.164 0.000 1.077 330 L CA 1.310 56.236 54.840 0.144 0.000 0.747 330 L CB -0.385 41.731 42.059 0.094 0.000 0.896 330 L HN 0.188 nan 8.230 nan 0.000 0.432 331 L N -1.620 119.677 121.223 0.124 0.000 2.093 331 L HA -0.244 4.095 4.340 -0.000 0.000 0.208 331 L C 2.634 179.544 176.870 0.067 0.000 1.085 331 L CA 1.048 55.945 54.840 0.095 0.000 0.755 331 L CB -0.705 41.396 42.059 0.070 0.000 0.904 331 L HN 0.225 nan 8.230 nan 0.000 0.435 332 Y N 1.355 121.623 120.300 -0.054 0.000 2.053 332 Y HA -0.318 4.232 4.550 -0.000 0.000 0.277 332 Y C 2.389 178.186 175.900 -0.172 0.000 1.159 332 Y CA 1.712 59.708 58.100 -0.173 0.000 1.125 332 Y CB -0.376 38.005 38.460 -0.133 0.000 0.969 332 Y HN -0.013 nan 8.280 nan 0.000 0.492 333 I N 0.333 120.898 120.570 -0.008 0.000 2.087 333 I HA -0.411 3.758 4.170 -0.000 0.000 0.240 333 I C 2.442 178.558 176.117 -0.001 0.000 1.054 333 I CA 2.262 63.576 61.300 0.023 0.000 1.311 333 I CB -0.746 37.366 38.000 0.188 0.000 1.024 333 I HN 0.278 nan 8.210 nan 0.000 0.402 334 I N 0.854 121.448 120.570 0.040 0.000 2.229 334 I HA -0.357 3.813 4.170 -0.000 0.000 0.250 334 I C 1.799 177.915 176.117 -0.003 0.000 1.096 334 I CA 1.539 62.859 61.300 0.033 0.000 1.358 334 I CB -0.648 37.379 38.000 0.045 0.000 1.047 334 I HN 0.365 nan 8.210 nan 0.000 0.422 335 D N -0.889 119.472 120.400 -0.066 0.000 2.323 335 D HA -0.050 4.590 4.640 -0.000 0.000 0.209 335 D C 1.153 177.551 176.300 0.162 0.000 0.973 335 D CA 1.032 55.028 54.000 -0.007 0.000 0.874 335 D CB -0.136 40.633 40.800 -0.051 0.000 0.930 335 D HN 0.597 nan 8.370 nan 0.000 0.521 336 H N -0.063 118.905 119.070 -0.170 0.000 2.475 336 H HA 0.158 4.713 4.556 -0.000 0.000 0.276 336 H C 1.294 176.562 175.328 -0.099 0.000 1.126 336 H CA -0.493 55.438 56.048 -0.195 0.000 1.023 336 H CB 0.902 30.494 29.762 -0.284 0.000 1.669 336 H HN -0.095 nan 8.280 nan 0.000 0.573 337 L N 0.610 121.892 121.223 0.098 0.000 2.131 337 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 337 L C 1.920 178.895 176.870 0.174 0.000 1.092 337 L CA 1.413 56.360 54.840 0.178 0.000 0.759 337 L CB -0.179 41.975 42.059 0.158 0.000 0.903 337 L HN 0.124 nan 8.230 nan 0.000 0.435 338 S N -0.197 115.503 115.700 -0.000 0.000 2.537 338 S HA -0.109 4.361 4.470 -0.000 0.000 0.240 338 S C 1.039 175.605 174.600 -0.058 0.000 0.981 338 S CA 1.002 59.150 58.200 -0.086 0.000 0.948 338 S CB -0.500 62.628 63.200 -0.120 0.000 0.759 338 S HN 0.692 nan 8.310 nan 0.000 0.531 339 E N 0.622 120.749 120.200 -0.123 0.000 2.685 339 E HA 0.292 4.642 4.350 -0.000 0.000 0.208 339 E C -0.085 176.408 176.600 -0.178 0.000 0.996 339 E CA -0.243 55.991 56.400 -0.276 0.000 1.054 339 E CB 0.076 29.374 29.700 -0.671 0.000 1.075 339 E HN 0.344 nan 8.360 nan 0.000 0.460 340 L N 0.000 121.285 121.223 0.104 0.000 2.949 340 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 340 L CA 0.000 54.925 54.840 0.141 0.000 0.813 340 L CB 0.000 42.133 42.059 0.123 0.000 0.961 340 L HN 0.000 nan 8.230 nan 0.000 0.502