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 2zsx_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.052 176.094 -0.070 0.000 1.182 1 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 1 V CB 0.000 31.829 31.823 0.009 0.000 1.184 2 L N 3.665 124.793 121.223 -0.158 0.000 2.464 2 L HA 0.562 4.852 4.340 -0.083 0.000 0.264 2 L C 1.087 177.859 176.870 -0.164 0.000 1.199 2 L CA 0.907 55.515 54.840 -0.387 0.000 0.818 2 L CB 1.359 42.703 42.059 -1.190 0.000 1.102 2 L HN 0.931 nan 8.230 nan 0.000 0.473 3 S N 0.306 115.923 115.700 -0.138 0.000 2.669 3 S HA 0.254 4.675 4.470 -0.083 0.000 0.270 3 S C 0.838 175.500 174.600 0.103 0.000 1.225 3 S CA -0.664 57.539 58.200 0.005 0.000 0.991 3 S CB 0.901 64.092 63.200 -0.015 0.000 0.987 3 S HN 0.572 nan 8.310 nan 0.000 0.552 4 E N 1.282 121.582 120.200 0.167 0.000 2.077 4 E HA -0.079 4.222 4.350 -0.083 0.000 0.193 4 E C 2.178 178.874 176.600 0.159 0.000 0.989 4 E CA 1.515 58.044 56.400 0.216 0.000 0.800 4 E CB -1.182 28.600 29.700 0.136 0.000 0.746 4 E HN 0.889 nan 8.360 nan 0.000 0.452 5 G N 1.387 110.235 108.800 0.080 0.000 2.491 5 G HA2 -0.318 3.593 3.960 -0.083 0.000 0.218 5 G HA3 -0.318 3.593 3.960 -0.083 0.000 0.218 5 G C 1.509 176.432 174.900 0.039 0.000 1.180 5 G CA 1.047 46.176 45.100 0.048 0.000 0.774 5 G HN 0.302 nan 8.290 nan 0.000 0.562 6 E N -0.471 119.716 120.200 -0.022 0.000 2.072 6 E HA -0.111 4.189 4.350 -0.083 0.000 0.191 6 E C 2.226 178.800 176.600 -0.043 0.000 0.985 6 E CA 0.690 57.032 56.400 -0.097 0.000 0.801 6 E CB -0.202 29.349 29.700 -0.249 0.000 0.750 6 E HN 0.726 nan 8.360 nan 0.000 0.452 7 W N 1.388 122.709 121.300 0.034 0.000 2.338 7 W HA -0.219 4.389 4.660 -0.087 0.000 0.304 7 W C 2.564 179.120 176.519 0.063 0.000 1.212 7 W CA 0.943 58.314 57.345 0.043 0.000 1.264 7 W CB -0.158 29.323 29.460 0.034 0.000 1.142 7 W HN 0.162 nan 8.180 nan 0.000 0.512 8 Q N 0.491 120.458 119.800 0.278 0.000 2.135 8 Q HA -0.225 4.066 4.340 -0.083 0.000 0.204 8 Q C 2.059 178.178 176.000 0.198 0.000 0.981 8 Q CA 1.642 57.566 55.803 0.202 0.000 0.856 8 Q CB -0.388 28.424 28.738 0.123 0.000 0.902 8 Q HN 0.388 nan 8.270 nan 0.000 0.425 9 L N -0.758 120.558 121.223 0.156 0.000 2.046 9 L HA -0.186 4.105 4.340 -0.083 0.000 0.208 9 L C 2.344 179.363 176.870 0.248 0.000 1.077 9 L CA 0.784 55.723 54.840 0.165 0.000 0.747 9 L CB -0.436 41.674 42.059 0.085 0.000 0.896 9 L HN 0.133 nan 8.230 nan 0.000 0.432 10 V N 0.156 120.211 119.914 0.235 0.000 2.295 10 V HA -0.278 3.793 4.120 -0.083 0.000 0.246 10 V C 2.232 178.525 176.094 0.331 0.000 1.049 10 V CA 1.697 64.169 62.300 0.287 0.000 1.024 10 V CB -0.340 31.644 31.823 0.267 0.000 0.648 10 V HN 0.362 nan 8.190 nan 0.000 0.447 11 L N -0.886 120.527 121.223 0.317 0.000 2.492 11 L HA -0.048 4.243 4.340 -0.083 0.000 0.223 11 L C 2.370 179.392 176.870 0.252 0.000 1.132 11 L CA 0.781 55.794 54.840 0.288 0.000 0.850 11 L CB -0.626 41.565 42.059 0.221 0.000 0.966 11 L HN 0.446 nan 8.230 nan 0.000 0.454 12 H N -0.361 118.801 119.070 0.154 0.000 2.333 12 H HA -0.145 4.361 4.556 -0.083 0.000 0.302 12 H C 2.154 177.519 175.328 0.061 0.000 1.075 12 H CA 1.859 57.965 56.048 0.096 0.000 1.348 12 H CB 0.063 29.877 29.762 0.088 0.000 1.393 12 H HN 0.027 nan 8.280 nan 0.000 0.509 13 V N 0.422 120.398 119.914 0.104 0.000 2.427 13 V HA -0.186 3.885 4.120 -0.083 0.000 0.248 13 V C 2.111 178.109 176.094 -0.161 0.000 1.051 13 V CA 1.853 64.125 62.300 -0.047 0.000 1.048 13 V CB -0.566 31.350 31.823 0.155 0.000 0.666 13 V HN 0.705 nan 8.190 nan 0.000 0.456 14 W N 0.366 121.586 121.300 -0.134 0.000 2.402 14 W HA -0.148 4.466 4.660 -0.077 0.000 0.286 14 W C 2.276 178.666 176.519 -0.215 0.000 1.221 14 W CA 1.528 58.774 57.345 -0.164 0.000 1.257 14 W CB -0.228 29.192 29.460 -0.066 0.000 1.120 14 W HN 0.417 nan 8.180 nan 0.000 0.551 15 A N 0.788 123.526 122.820 -0.138 0.000 2.019 15 A HA -0.208 4.062 4.320 -0.083 0.000 0.219 15 A C 1.928 179.300 177.584 -0.352 0.000 1.164 15 A CA 1.482 53.398 52.037 -0.202 0.000 0.644 15 A CB -0.534 18.385 19.000 -0.135 0.000 0.805 15 A HN 0.090 nan 8.150 nan 0.000 0.449 16 K N -0.265 119.846 120.400 -0.482 0.000 2.155 16 K HA 0.018 4.288 4.320 -0.083 0.000 0.203 16 K C 1.868 178.093 176.600 -0.624 0.000 1.052 16 K CA 1.065 57.024 56.287 -0.547 0.000 0.948 16 K CB -0.795 31.181 32.500 -0.872 0.000 0.728 16 K HN 0.368 nan 8.250 nan 0.000 0.448 17 V N 1.985 121.358 119.914 -0.902 0.000 2.427 17 V HA -0.167 3.904 4.120 -0.083 0.000 0.248 17 V C 1.928 177.504 176.094 -0.863 0.000 1.051 17 V CA 1.503 63.045 62.300 -1.262 0.000 1.048 17 V CB -0.436 30.297 31.823 -1.817 0.000 0.666 17 V HN 0.353 nan 8.190 nan 0.000 0.456 18 E N 0.301 120.098 120.200 -0.672 0.000 2.401 18 E HA -0.125 4.175 4.350 -0.083 0.000 0.199 18 E C 2.096 178.557 176.600 -0.232 0.000 1.023 18 E CA 0.922 57.096 56.400 -0.377 0.000 0.859 18 E CB -0.157 29.395 29.700 -0.247 0.000 0.780 18 E HN 0.626 nan 8.360 nan 0.000 0.523 19 A N 1.215 123.901 122.820 -0.223 0.000 2.123 19 A HA -0.083 4.188 4.320 -0.083 0.000 0.214 19 A C 0.959 178.510 177.584 -0.056 0.000 1.152 19 A CA 0.744 52.717 52.037 -0.108 0.000 0.728 19 A CB 0.395 19.349 19.000 -0.076 0.000 0.814 19 A HN 0.073 nan 8.150 nan 0.000 0.464 20 D N -1.226 119.142 120.400 -0.053 0.000 3.118 20 D HA 0.260 4.851 4.640 -0.083 0.000 0.286 20 D C 0.672 177.015 176.300 0.071 0.000 1.255 20 D CA -0.175 53.850 54.000 0.043 0.000 0.748 20 D CB 0.129 40.997 40.800 0.113 0.000 1.332 20 D HN -0.118 nan 8.370 nan 0.000 0.575 21 V N 1.068 120.947 119.914 -0.058 0.000 2.295 21 V HA -0.164 3.906 4.120 -0.083 0.000 0.246 21 V C 2.611 178.703 176.094 -0.003 0.000 1.049 21 V CA 2.204 64.448 62.300 -0.094 0.000 1.024 21 V CB -0.681 31.093 31.823 -0.082 0.000 0.648 21 V HN 0.523 nan 8.190 nan 0.000 0.447 22 A N 0.555 123.377 122.820 0.005 0.000 1.902 22 A HA -0.071 4.200 4.320 -0.083 0.000 0.217 22 A C 2.423 180.008 177.584 0.001 0.000 1.181 22 A CA 1.901 53.940 52.037 0.005 0.000 0.623 22 A CB -1.218 17.784 19.000 0.003 0.000 0.818 22 A HN 0.526 nan 8.150 nan 0.000 0.443 23 G N -1.163 107.640 108.800 0.005 0.000 2.418 23 G HA2 -0.240 3.671 3.960 -0.083 0.000 0.217 23 G HA3 -0.240 3.671 3.960 -0.083 0.000 0.217 23 G C 1.379 176.233 174.900 -0.077 0.000 1.158 23 G CA 1.331 46.401 45.100 -0.051 0.000 0.771 23 G HN 0.679 nan 8.290 nan 0.000 0.545 24 H N 0.166 119.169 119.070 -0.111 0.000 2.353 24 H HA 0.025 4.531 4.556 -0.083 0.000 0.300 24 H C 2.829 178.093 175.328 -0.106 0.000 1.090 24 H CA 1.446 57.420 56.048 -0.124 0.000 1.327 24 H CB -0.372 29.287 29.762 -0.172 0.000 1.383 24 H HN 0.353 nan 8.280 nan 0.000 0.508 25 G N 0.061 108.888 108.800 0.044 0.000 2.421 25 G HA2 -0.272 3.639 3.960 -0.083 0.000 0.216 25 G HA3 -0.272 3.639 3.960 -0.083 0.000 0.216 25 G C 1.470 176.327 174.900 -0.071 0.000 1.171 25 G CA 0.681 45.774 45.100 -0.013 0.000 0.775 25 G HN 0.401 nan 8.290 nan 0.000 0.543 26 Q N 0.118 119.873 119.800 -0.074 0.000 2.077 26 Q HA -0.142 4.148 4.340 -0.083 0.000 0.206 26 Q C 2.248 178.168 176.000 -0.133 0.000 0.989 26 Q CA 1.597 57.332 55.803 -0.114 0.000 0.853 26 Q CB -0.126 28.558 28.738 -0.091 0.000 0.907 26 Q HN 0.361 nan 8.270 nan 0.000 0.418 27 D N 0.305 120.637 120.400 -0.114 0.000 2.117 27 D HA -0.096 4.494 4.640 -0.083 0.000 0.198 27 D C 1.839 178.075 176.300 -0.107 0.000 0.982 27 D CA 0.882 54.816 54.000 -0.111 0.000 0.828 27 D CB -0.135 40.593 40.800 -0.119 0.000 0.967 27 D HN 0.233 nan 8.370 nan 0.000 0.464 28 I N 0.484 121.001 120.570 -0.089 0.000 2.226 28 I HA -0.220 3.901 4.170 -0.083 0.000 0.245 28 I C 2.343 178.340 176.117 -0.200 0.000 1.100 28 I CA 0.687 61.936 61.300 -0.085 0.000 1.374 28 I CB -0.081 37.900 38.000 -0.032 0.000 1.057 28 I HN -0.034 nan 8.210 nan 0.000 0.413 29 L N 0.175 121.217 121.223 -0.302 0.000 2.083 29 L HA -0.208 4.082 4.340 -0.083 0.000 0.209 29 L C 2.487 178.883 176.870 -0.790 0.000 1.083 29 L CA 1.378 55.824 54.840 -0.658 0.000 0.752 29 L CB -0.431 41.198 42.059 -0.717 0.000 0.899 29 L HN 0.222 nan 8.230 nan 0.000 0.433 30 I N -0.363 119.972 120.570 -0.392 0.000 2.226 30 I HA -0.293 3.828 4.170 -0.083 0.000 0.245 30 I C 2.789 178.805 176.117 -0.169 0.000 1.100 30 I CA 0.993 62.163 61.300 -0.217 0.000 1.374 30 I CB -0.228 37.699 38.000 -0.123 0.000 1.057 30 I HN 0.220 nan 8.210 nan 0.000 0.413 31 R N 1.278 121.677 120.500 -0.167 0.000 2.096 31 R HA -0.183 4.108 4.340 -0.083 0.000 0.235 31 R C 2.107 178.338 176.300 -0.116 0.000 1.127 31 R CA 1.426 57.448 56.100 -0.131 0.000 0.968 31 R CB -0.678 29.563 30.300 -0.099 0.000 0.861 31 R HN 0.252 nan 8.270 nan 0.000 0.440 32 L N -0.349 120.781 121.223 -0.156 0.000 1.994 32 L HA -0.064 4.227 4.340 -0.083 0.000 0.208 32 L C 1.727 178.620 176.870 0.038 0.000 1.071 32 L CA 1.850 56.661 54.840 -0.048 0.000 0.745 32 L CB -0.751 41.206 42.059 -0.171 0.000 0.892 32 L HN 0.133 nan 8.230 nan 0.000 0.431 33 F N 0.238 120.169 119.950 -0.032 0.000 2.186 33 F HA -0.093 4.383 4.527 -0.085 0.000 0.299 33 F C 2.439 178.189 175.800 -0.083 0.000 1.090 33 F CA 1.120 59.091 58.000 -0.048 0.000 1.307 33 F CB -1.017 37.929 39.000 -0.090 0.000 1.019 33 F HN 0.118 nan 8.300 nan 0.000 0.489 34 K N -0.456 119.987 120.400 0.072 0.000 2.155 34 K HA -0.063 4.208 4.320 -0.083 0.000 0.203 34 K C 2.229 178.748 176.600 -0.135 0.000 1.052 34 K CA 1.335 57.602 56.287 -0.033 0.000 0.948 34 K CB -0.236 32.228 32.500 -0.061 0.000 0.728 34 K HN 0.056 nan 8.250 nan 0.000 0.448 35 S N -0.353 115.223 115.700 -0.206 0.000 2.395 35 S HA -0.016 4.405 4.470 -0.083 0.000 0.225 35 S C 0.313 174.441 174.600 -0.786 0.000 1.027 35 S CA 0.634 58.542 58.200 -0.486 0.000 0.965 35 S CB 0.072 62.952 63.200 -0.533 0.000 0.812 35 S HN 0.303 nan 8.310 nan 0.000 0.482 36 H N -0.318 118.632 119.070 -0.199 0.000 2.488 36 H HA 0.260 4.772 4.556 -0.073 0.000 0.237 36 H C -2.433 172.826 175.328 -0.115 0.000 1.395 36 H CA -1.621 54.258 56.048 -0.283 0.000 1.491 36 H CB 0.938 30.350 29.762 -0.583 0.000 1.567 36 H HN 0.135 nan 8.280 nan 0.000 0.508 37 P HA -0.192 nan 4.420 nan 0.000 0.219 37 P C 1.817 179.139 177.300 0.036 0.000 1.146 37 P CA 1.069 64.180 63.100 0.017 0.000 0.808 37 P CB 0.420 32.112 31.700 -0.014 0.000 0.779 38 E N 0.137 120.353 120.200 0.027 0.000 2.219 38 E HA -0.226 4.075 4.350 -0.083 0.000 0.198 38 E C 1.397 178.036 176.600 0.064 0.000 0.998 38 E CA 2.264 58.697 56.400 0.055 0.000 0.818 38 E CB -1.700 28.049 29.700 0.083 0.000 0.741 38 E HN 0.338 nan 8.360 nan 0.000 0.477 39 T N -0.540 114.028 114.554 0.024 0.000 2.904 39 T HA -0.072 4.228 4.350 -0.083 0.000 0.267 39 T C 1.988 176.933 174.700 0.407 0.000 1.059 39 T CA 0.867 63.079 62.100 0.188 0.000 1.137 39 T CB -0.373 68.665 68.868 0.283 0.000 0.879 39 T HN 0.141 nan 8.240 nan 0.000 0.467 40 L N 1.725 123.060 121.223 0.187 0.000 2.191 40 L HA 0.131 4.421 4.340 -0.083 0.000 0.212 40 L C 2.349 179.269 176.870 0.083 0.000 1.103 40 L CA 1.751 56.499 54.840 -0.152 0.000 0.769 40 L CB -0.850 40.908 42.059 -0.503 0.000 0.908 40 L HN 0.301 nan 8.230 nan 0.000 0.438 41 E N -0.678 119.592 120.200 0.116 0.000 2.347 41 E HA -0.160 4.140 4.350 -0.083 0.000 0.196 41 E C 1.769 178.447 176.600 0.131 0.000 1.008 41 E CA 0.749 57.214 56.400 0.108 0.000 0.852 41 E CB -0.023 29.739 29.700 0.103 0.000 0.783 41 E HN 0.252 nan 8.360 nan 0.000 0.505 42 K N -0.250 120.260 120.400 0.184 0.000 2.439 42 K HA -0.012 4.258 4.320 -0.083 0.000 0.197 42 K C -0.374 176.139 176.600 -0.145 0.000 1.041 42 K CA 0.355 56.665 56.287 0.038 0.000 0.970 42 K CB -0.012 32.514 32.500 0.043 0.000 0.773 42 K HN 0.151 nan 8.250 nan 0.000 0.479 43 F N 1.125 121.095 119.950 0.034 0.000 2.308 43 F HA 0.139 4.616 4.527 -0.082 0.000 0.370 43 F C 1.059 176.791 175.800 -0.114 0.000 1.100 43 F CA -0.743 57.223 58.000 -0.056 0.000 1.108 43 F CB 1.264 40.291 39.000 0.045 0.000 1.293 43 F HN -0.180 nan 8.300 nan 0.000 0.478 44 D N 1.334 121.737 120.400 0.005 0.000 2.218 44 D HA -0.124 4.467 4.640 -0.083 0.000 0.204 44 D C 2.278 178.553 176.300 -0.040 0.000 0.976 44 D CA 1.030 55.026 54.000 -0.007 0.000 0.853 44 D CB 0.021 40.800 40.800 -0.034 0.000 0.939 44 D HN 0.465 nan 8.370 nan 0.000 0.481 45 R N -0.951 119.440 120.500 -0.182 0.000 2.139 45 R HA -0.144 4.147 4.340 -0.083 0.000 0.243 45 R C 0.891 177.010 176.300 -0.302 0.000 1.145 45 R CA 1.182 57.040 56.100 -0.404 0.000 0.976 45 R CB 0.003 29.714 30.300 -0.982 0.000 0.866 45 R HN 0.189 nan 8.270 nan 0.000 0.449 46 F N -0.894 119.090 119.950 0.056 0.000 2.817 46 F HA 0.165 4.641 4.527 -0.085 0.000 0.333 46 F C 1.317 176.957 175.800 -0.267 0.000 1.085 46 F CA -0.313 57.580 58.000 -0.178 0.000 1.170 46 F CB 0.265 39.056 39.000 -0.349 0.000 1.066 46 F HN -0.087 nan 8.300 nan 0.000 0.564 47 K N 1.054 121.484 120.400 0.050 0.000 2.504 47 K HA -0.131 4.140 4.320 -0.083 0.000 0.195 47 K C 1.497 178.090 176.600 -0.011 0.000 1.036 47 K CA 1.426 57.707 56.287 -0.010 0.000 0.984 47 K CB -0.774 31.742 32.500 0.028 0.000 0.788 47 K HN 0.433 nan 8.250 nan 0.000 0.488 48 H N 0.797 119.877 119.070 0.016 0.000 2.559 48 H HA 0.077 4.584 4.556 -0.082 0.000 0.273 48 H C 0.159 175.493 175.328 0.010 0.000 1.000 48 H CA -0.013 56.042 56.048 0.012 0.000 1.195 48 H CB -0.327 29.445 29.762 0.017 0.000 1.368 48 H HN 0.149 nan 8.280 nan 0.000 0.592 49 L N 2.369 123.323 121.223 -0.448 0.000 2.283 49 L HA 0.124 4.415 4.340 -0.083 0.000 0.287 49 L C 0.699 177.480 176.870 -0.149 0.000 1.073 49 L CA -0.280 54.367 54.840 -0.322 0.000 0.822 49 L CB 1.005 42.850 42.059 -0.356 0.000 1.186 49 L HN 0.005 nan 8.230 nan 0.000 0.436 50 K N 1.178 121.534 120.400 -0.072 0.000 2.355 50 K HA 0.178 4.449 4.320 -0.083 0.000 0.198 50 K C 0.522 177.099 176.600 -0.038 0.000 1.039 50 K CA 0.177 56.437 56.287 -0.045 0.000 1.075 50 K CB 0.792 33.283 32.500 -0.015 0.000 0.870 50 K HN 0.692 nan 8.250 nan 0.000 0.540 51 T N -3.239 111.292 114.554 -0.038 0.000 2.896 51 T HA 0.292 4.592 4.350 -0.083 0.000 0.297 51 T C 0.922 175.603 174.700 -0.032 0.000 1.108 51 T CA -0.786 61.297 62.100 -0.029 0.000 1.004 51 T CB 2.614 71.471 68.868 -0.019 0.000 1.159 51 T HN 0.000 nan 8.240 nan 0.000 0.499 52 E N 0.700 120.883 120.200 -0.028 0.000 2.106 52 E HA -0.060 4.241 4.350 -0.083 0.000 0.192 52 E C 2.262 178.844 176.600 -0.030 0.000 0.984 52 E CA 1.248 57.630 56.400 -0.030 0.000 0.806 52 E CB -0.497 29.184 29.700 -0.032 0.000 0.750 52 E HN 0.778 nan 8.360 nan 0.000 0.458 53 A N 1.204 124.009 122.820 -0.025 0.000 1.908 53 A HA -0.267 4.003 4.320 -0.083 0.000 0.218 53 A C 1.936 179.510 177.584 -0.017 0.000 1.181 53 A CA 1.871 53.896 52.037 -0.020 0.000 0.627 53 A CB -0.594 18.398 19.000 -0.014 0.000 0.818 53 A HN 0.365 nan 8.150 nan 0.000 0.445 54 E N -0.746 119.444 120.200 -0.016 0.000 2.110 54 E HA -0.180 4.120 4.350 -0.083 0.000 0.193 54 E C 2.103 178.687 176.600 -0.027 0.000 0.988 54 E CA 1.415 57.809 56.400 -0.009 0.000 0.804 54 E CB -0.283 29.410 29.700 -0.011 0.000 0.745 54 E HN 0.681 nan 8.360 nan 0.000 0.458 55 M N 0.625 120.195 119.600 -0.049 0.000 2.117 55 M HA -0.179 4.251 4.480 -0.083 0.000 0.262 55 M C 2.079 178.344 176.300 -0.059 0.000 1.065 55 M CA 1.457 56.717 55.300 -0.067 0.000 1.114 55 M CB -0.163 32.409 32.600 -0.047 0.000 1.361 55 M HN -0.069 nan 8.290 nan 0.000 0.408 56 K N 0.080 120.453 120.400 -0.045 0.000 2.283 56 K HA -0.016 4.254 4.320 -0.083 0.000 0.202 56 K C 1.742 178.325 176.600 -0.027 0.000 1.048 56 K CA 1.108 57.369 56.287 -0.044 0.000 0.948 56 K CB -0.097 32.380 32.500 -0.039 0.000 0.742 56 K HN 0.292 nan 8.250 nan 0.000 0.458 57 A N 1.027 123.839 122.820 -0.013 0.000 2.218 57 A HA 0.004 4.275 4.320 -0.083 0.000 0.209 57 A C 1.003 178.602 177.584 0.024 0.000 1.168 57 A CA 0.083 52.124 52.037 0.006 0.000 0.804 57 A CB 0.142 19.152 19.000 0.016 0.000 0.834 57 A HN 0.109 nan 8.150 nan 0.000 0.482 58 S N -0.003 115.711 115.700 0.022 0.000 2.422 58 S HA 0.242 4.663 4.470 -0.083 0.000 0.283 58 S C 0.929 175.566 174.600 0.061 0.000 1.163 58 S CA -0.230 58.008 58.200 0.063 0.000 1.054 58 S CB 0.816 64.060 63.200 0.073 0.000 0.967 58 S HN 0.432 nan 8.310 nan 0.000 0.499 59 E N 3.943 124.190 120.200 0.080 0.000 2.106 59 E HA -0.118 4.182 4.350 -0.083 0.000 0.192 59 E C 1.299 177.969 176.600 0.116 0.000 0.984 59 E CA 1.678 58.123 56.400 0.077 0.000 0.806 59 E CB -0.178 29.562 29.700 0.067 0.000 0.750 59 E HN 0.826 nan 8.360 nan 0.000 0.458 60 D N -0.858 119.645 120.400 0.173 0.000 2.144 60 D HA -0.156 4.434 4.640 -0.083 0.000 0.199 60 D C 1.801 178.314 176.300 0.355 0.000 0.984 60 D CA 0.814 54.974 54.000 0.265 0.000 0.834 60 D CB -0.139 40.848 40.800 0.311 0.000 0.955 60 D HN 0.249 nan 8.370 nan 0.000 0.465 61 L N 0.770 122.118 121.223 0.210 0.000 2.093 61 L HA -0.057 4.233 4.340 -0.083 0.000 0.208 61 L C 2.061 178.904 176.870 -0.046 0.000 1.085 61 L CA 1.757 56.478 54.840 -0.198 0.000 0.755 61 L CB -0.551 41.235 42.059 -0.456 0.000 0.904 61 L HN -0.076 nan 8.230 nan 0.000 0.435 62 K N -0.727 119.677 120.400 0.005 0.000 2.097 62 K HA -0.176 4.095 4.320 -0.083 0.000 0.205 62 K C 2.199 178.833 176.600 0.056 0.000 1.050 62 K CA 1.129 57.419 56.287 0.006 0.000 0.938 62 K CB -0.040 32.465 32.500 0.010 0.000 0.718 62 K HN 0.240 nan 8.250 nan 0.000 0.442 63 K N -0.378 120.089 120.400 0.113 0.000 2.063 63 K HA -0.217 4.054 4.320 -0.083 0.000 0.208 63 K C 2.147 178.854 176.600 0.178 0.000 1.048 63 K CA 1.792 58.162 56.287 0.138 0.000 0.928 63 K CB -0.249 32.350 32.500 0.165 0.000 0.713 63 K HN 0.288 nan 8.250 nan 0.000 0.442 64 H N -0.287 118.881 119.070 0.164 0.000 2.423 64 H HA -0.021 4.484 4.556 -0.084 0.000 0.297 64 H C 1.863 177.264 175.328 0.122 0.000 1.075 64 H CA 1.600 57.770 56.048 0.202 0.000 1.342 64 H CB -0.355 29.638 29.762 0.384 0.000 1.395 64 H HN 0.301 nan 8.280 nan 0.000 0.530 65 G N -0.396 108.416 108.800 0.020 0.000 2.418 65 G HA2 -0.220 3.691 3.960 -0.083 0.000 0.217 65 G HA3 -0.220 3.691 3.960 -0.083 0.000 0.217 65 G C 1.833 176.711 174.900 -0.037 0.000 1.158 65 G CA 1.099 46.171 45.100 -0.047 0.000 0.771 65 G HN 0.365 nan 8.290 nan 0.000 0.545 66 V N 0.929 120.838 119.914 -0.008 0.000 2.343 66 V HA -0.185 3.886 4.120 -0.083 0.000 0.247 66 V C 3.158 179.250 176.094 -0.003 0.000 1.051 66 V CA 2.342 64.646 62.300 0.005 0.000 1.036 66 V CB -0.912 30.924 31.823 0.023 0.000 0.654 66 V HN 0.386 nan 8.190 nan 0.000 0.451 67 T N 0.142 114.676 114.554 -0.033 0.000 2.684 67 T HA -0.186 4.115 4.350 -0.083 0.000 0.267 67 T C 1.935 176.598 174.700 -0.062 0.000 1.036 67 T CA 1.799 63.873 62.100 -0.043 0.000 1.148 67 T CB -0.271 68.546 68.868 -0.086 0.000 0.863 67 T HN 0.302 nan 8.240 nan 0.000 0.436 68 V N 1.448 121.271 119.914 -0.151 0.000 2.295 68 V HA -0.105 3.966 4.120 -0.083 0.000 0.246 68 V C 2.498 178.605 176.094 0.022 0.000 1.049 68 V CA 1.484 63.751 62.300 -0.054 0.000 1.024 68 V CB -0.678 31.111 31.823 -0.058 0.000 0.648 68 V HN 0.440 nan 8.190 nan 0.000 0.447 69 L N -0.399 120.860 121.223 0.059 0.000 2.141 69 L HA -0.129 4.162 4.340 -0.083 0.000 0.209 69 L C 2.607 179.606 176.870 0.216 0.000 1.094 69 L CA 1.642 56.599 54.840 0.195 0.000 0.763 69 L CB -0.898 41.260 42.059 0.165 0.000 0.908 69 L HN 0.364 nan 8.230 nan 0.000 0.437 70 T N -0.029 114.596 114.554 0.119 0.000 2.821 70 T HA -0.126 4.174 4.350 -0.083 0.000 0.267 70 T C 1.988 176.735 174.700 0.077 0.000 1.046 70 T CA 1.281 63.447 62.100 0.111 0.000 1.139 70 T CB -0.076 68.833 68.868 0.068 0.000 0.871 70 T HN 0.440 nan 8.240 nan 0.000 0.454 71 A N 1.127 123.978 122.820 0.051 0.000 1.897 71 A HA 0.072 4.342 4.320 -0.083 0.000 0.215 71 A C 2.202 179.768 177.584 -0.030 0.000 1.181 71 A CA 1.001 53.055 52.037 0.029 0.000 0.620 71 A CB -0.747 18.284 19.000 0.052 0.000 0.821 71 A HN 0.402 nan 8.150 nan 0.000 0.443 72 L N 0.273 121.447 121.223 -0.081 0.000 2.046 72 L HA -0.045 4.245 4.340 -0.083 0.000 0.208 72 L C 2.376 179.000 176.870 -0.410 0.000 1.077 72 L CA 2.292 56.959 54.840 -0.290 0.000 0.747 72 L CB -0.983 40.862 42.059 -0.356 0.000 0.896 72 L HN 0.308 nan 8.230 nan 0.000 0.432 73 G N -1.125 107.534 108.800 -0.236 0.000 2.421 73 G HA2 -0.278 3.633 3.960 -0.083 0.000 0.216 73 G HA3 -0.278 3.633 3.960 -0.083 0.000 0.216 73 G C 1.641 176.420 174.900 -0.202 0.000 1.171 73 G CA 0.860 45.768 45.100 -0.320 0.000 0.775 73 G HN 0.642 nan 8.290 nan 0.000 0.543 74 A N 0.682 123.462 122.820 -0.066 0.000 1.917 74 A HA -0.066 4.204 4.320 -0.083 0.000 0.219 74 A C 2.412 179.959 177.584 -0.061 0.000 1.182 74 A CA 1.579 53.593 52.037 -0.039 0.000 0.633 74 A CB -0.382 18.620 19.000 0.003 0.000 0.819 74 A HN 0.408 nan 8.150 nan 0.000 0.448 75 I N -0.710 119.811 120.570 -0.082 0.000 2.353 75 I HA -0.182 3.938 4.170 -0.083 0.000 0.248 75 I C 2.277 178.355 176.117 -0.066 0.000 1.119 75 I CA 0.764 62.048 61.300 -0.027 0.000 1.417 75 I CB -0.193 37.789 38.000 -0.030 0.000 1.078 75 I HN 0.282 nan 8.210 nan 0.000 0.421 76 L N 0.397 121.493 121.223 -0.212 0.000 2.093 76 L HA -0.195 4.096 4.340 -0.083 0.000 0.208 76 L C 2.259 178.994 176.870 -0.225 0.000 1.085 76 L CA 1.403 56.129 54.840 -0.191 0.000 0.755 76 L CB -0.505 41.297 42.059 -0.429 0.000 0.904 76 L HN 0.157 nan 8.230 nan 0.000 0.435 77 K N -0.259 120.024 120.400 -0.196 0.000 2.439 77 K HA -0.078 4.192 4.320 -0.083 0.000 0.197 77 K C 1.624 178.110 176.600 -0.190 0.000 1.041 77 K CA 0.464 56.656 56.287 -0.158 0.000 0.970 77 K CB 0.123 32.577 32.500 -0.077 0.000 0.773 77 K HN 0.097 nan 8.250 nan 0.000 0.479 78 K N 0.890 121.185 120.400 -0.176 0.000 2.459 78 K HA 0.015 4.285 4.320 -0.083 0.000 0.193 78 K C -0.078 176.326 176.600 -0.327 0.000 1.030 78 K CA 0.329 56.518 56.287 -0.163 0.000 1.026 78 K CB 0.151 32.630 32.500 -0.035 0.000 0.809 78 K HN 0.072 nan 8.250 nan 0.000 0.504 79 K N -0.065 119.901 120.400 -0.724 0.000 3.148 79 K HA -0.248 4.023 4.320 -0.083 0.000 0.267 79 K C 0.673 176.765 176.600 -0.848 0.000 0.996 79 K CA 0.254 55.568 56.287 -1.622 0.000 0.737 79 K CB -1.877 29.796 32.500 -1.378 0.000 1.308 79 K HN 0.503 nan 8.250 nan 0.000 0.470 80 G N -0.404 108.129 108.800 -0.446 0.000 2.268 80 G HA2 -0.336 3.575 3.960 -0.083 0.000 0.240 80 G HA3 -0.336 3.575 3.960 -0.083 0.000 0.240 80 G C -0.042 174.337 174.900 -0.869 0.000 1.010 80 G CA 0.467 45.283 45.100 -0.473 0.000 0.618 80 G HN 0.594 nan 8.290 nan 0.000 0.516 81 H N 1.308 120.147 119.070 -0.385 0.000 2.638 81 H HA 0.426 4.935 4.556 -0.079 0.000 0.232 81 H C 1.310 176.538 175.328 -0.167 0.000 1.756 81 H CA 0.436 56.329 56.048 -0.258 0.000 1.234 81 H CB -0.526 29.138 29.762 -0.163 0.000 1.616 81 H HN 0.774 nan 8.280 nan 0.000 0.510 82 H N -0.653 118.426 119.070 0.015 0.000 2.469 82 H HA 0.109 4.615 4.556 -0.084 0.000 0.286 82 H C 1.172 176.510 175.328 0.016 0.000 1.106 82 H CA -0.029 56.027 56.048 0.015 0.000 1.055 82 H CB 0.576 30.347 29.762 0.015 0.000 1.618 82 H HN 0.394 nan 8.280 nan 0.000 0.559 83 E N 2.488 122.803 120.200 0.191 0.000 2.077 83 E HA -0.137 4.163 4.350 -0.083 0.000 0.193 83 E C 2.294 178.951 176.600 0.094 0.000 0.989 83 E CA 1.740 58.228 56.400 0.148 0.000 0.800 83 E CB -0.201 29.548 29.700 0.082 0.000 0.746 83 E HN 0.479 nan 8.360 nan 0.000 0.452 84 A N 0.191 123.058 122.820 0.079 0.000 1.972 84 A HA -0.155 4.116 4.320 -0.083 0.000 0.219 84 A C 1.986 179.602 177.584 0.054 0.000 1.169 84 A CA 1.740 53.810 52.037 0.055 0.000 0.635 84 A CB -0.504 18.523 19.000 0.046 0.000 0.810 84 A HN 0.301 nan 8.150 nan 0.000 0.446 85 E N -0.747 119.495 120.200 0.070 0.000 2.122 85 E HA 0.016 4.317 4.350 -0.083 0.000 0.190 85 E C 1.674 178.296 176.600 0.037 0.000 0.977 85 E CA 0.433 56.867 56.400 0.057 0.000 0.820 85 E CB -0.156 29.584 29.700 0.065 0.000 0.770 85 E HN 0.400 nan 8.360 nan 0.000 0.462 86 L N 0.874 122.106 121.223 0.015 0.000 2.156 86 L HA -0.026 4.265 4.340 -0.083 0.000 0.208 86 L C 2.007 178.860 176.870 -0.028 0.000 1.095 86 L CA 1.426 56.232 54.840 -0.057 0.000 0.770 86 L CB -0.450 41.526 42.059 -0.137 0.000 0.914 86 L HN -0.006 nan 8.230 nan 0.000 0.439 87 K N -0.100 120.304 120.400 0.006 0.000 2.015 87 K HA -0.186 4.085 4.320 -0.083 0.000 0.216 87 K C -0.617 175.992 176.600 0.015 0.000 1.052 87 K CA 2.078 58.371 56.287 0.010 0.000 0.937 87 K CB -0.857 31.654 32.500 0.019 0.000 0.719 87 K HN 0.241 nan 8.250 nan 0.000 0.446 88 P HA -0.124 nan 4.420 nan 0.000 0.222 88 P C 1.337 178.681 177.300 0.073 0.000 1.153 88 P CA 0.853 63.978 63.100 0.041 0.000 0.798 88 P CB 0.038 31.769 31.700 0.051 0.000 0.796 89 L N 0.171 121.441 121.223 0.078 0.000 2.027 89 L HA -0.010 4.280 4.340 -0.083 0.000 0.206 89 L C 2.426 179.370 176.870 0.123 0.000 1.074 89 L CA 1.942 56.855 54.840 0.121 0.000 0.745 89 L CB -1.394 40.687 42.059 0.038 0.000 0.898 89 L HN -0.117 nan 8.230 nan 0.000 0.433 90 A N -1.059 121.784 122.820 0.039 0.000 1.902 90 A HA -0.250 4.020 4.320 -0.083 0.000 0.217 90 A C 2.168 179.779 177.584 0.045 0.000 1.181 90 A CA 1.780 53.880 52.037 0.105 0.000 0.623 90 A CB -0.614 18.426 19.000 0.066 0.000 0.818 90 A HN 0.649 nan 8.150 nan 0.000 0.443 91 Q N 0.105 119.897 119.800 -0.014 0.000 2.061 91 Q HA -0.192 4.098 4.340 -0.083 0.000 0.204 91 Q C 2.509 178.404 176.000 -0.174 0.000 0.984 91 Q CA 2.225 57.965 55.803 -0.105 0.000 0.846 91 Q CB -0.343 28.357 28.738 -0.064 0.000 0.902 91 Q HN 0.858 nan 8.270 nan 0.000 0.421 92 S N -0.340 115.310 115.700 -0.082 0.000 2.387 92 S HA -0.146 4.274 4.470 -0.083 0.000 0.226 92 S C 1.545 175.911 174.600 -0.389 0.000 1.026 92 S CA 1.075 59.125 58.200 -0.250 0.000 0.972 92 S CB -0.333 62.798 63.200 -0.115 0.000 0.814 92 S HN 0.396 nan 8.310 nan 0.000 0.477 93 H N 1.611 120.606 119.070 -0.124 0.000 2.462 93 H HA 0.430 4.937 4.556 -0.082 0.000 0.292 93 H C 2.378 177.557 175.328 -0.248 0.000 1.049 93 H CA 0.998 57.045 56.048 -0.002 0.000 1.334 93 H CB -0.444 29.448 29.762 0.215 0.000 1.404 93 H HN 0.584 nan 8.280 nan 0.000 0.544 94 A N -0.098 122.414 122.820 -0.514 0.000 1.874 94 A HA -0.126 4.145 4.320 -0.083 0.000 0.214 94 A C 2.412 179.296 177.584 -1.166 0.000 1.189 94 A CA 1.952 53.256 52.037 -1.222 0.000 0.615 94 A CB -0.709 17.253 19.000 -1.730 0.000 0.830 94 A HN 0.538 nan 8.150 nan 0.000 0.443 95 T N -3.366 110.675 114.554 -0.855 0.000 3.040 95 T HA 0.132 4.432 4.350 -0.083 0.000 0.252 95 T C 1.757 176.251 174.700 -0.343 0.000 1.064 95 T CA 1.244 62.981 62.100 -0.604 0.000 1.110 95 T CB 0.076 68.724 68.868 -0.366 0.000 0.921 95 T HN 0.424 nan 8.240 nan 0.000 0.480 96 K N -0.326 119.819 120.400 -0.425 0.000 2.225 96 K HA 0.076 4.347 4.320 -0.083 0.000 0.204 96 K C 2.085 178.477 176.600 -0.347 0.000 1.047 96 K CA 0.224 56.276 56.287 -0.391 0.000 0.970 96 K CB 0.146 32.327 32.500 -0.532 0.000 0.939 96 K HN 0.284 nan 8.250 nan 0.000 0.472 97 H N 1.413 120.339 119.070 -0.240 0.000 2.548 97 H HA 0.147 4.651 4.556 -0.086 0.000 0.268 97 H C -0.115 175.103 175.328 -0.183 0.000 0.975 97 H CA 0.570 56.467 56.048 -0.251 0.000 1.195 97 H CB 0.458 29.979 29.762 -0.401 0.000 1.397 97 H HN 0.111 nan 8.280 nan 0.000 0.572 98 K N 0.268 120.603 120.400 -0.109 0.000 3.181 98 K HA -0.122 4.148 4.320 -0.083 0.000 0.269 98 K C -0.667 175.913 176.600 -0.034 0.000 1.097 98 K CA 0.215 56.458 56.287 -0.074 0.000 0.783 98 K CB -2.167 30.319 32.500 -0.022 0.000 1.267 98 K HN 0.236 nan 8.250 nan 0.000 0.484 99 I N 1.452 122.034 120.570 0.019 0.000 2.321 99 I HA 0.252 4.373 4.170 -0.083 0.000 0.291 99 I C -1.753 174.382 176.117 0.031 0.000 0.998 99 I CA -2.776 58.549 61.300 0.041 0.000 1.227 99 I CB 0.769 38.932 38.000 0.271 0.000 1.368 99 I HN -0.120 nan 8.210 nan 0.000 0.466 100 P HA 0.179 nan 4.420 nan 0.000 0.269 100 P C 1.307 178.530 177.300 -0.128 0.000 1.215 100 P CA -0.364 62.628 63.100 -0.180 0.000 0.780 100 P CB 1.056 32.506 31.700 -0.417 0.000 0.898 101 I N 1.266 121.762 120.570 -0.123 0.000 2.335 101 I HA -0.228 3.892 4.170 -0.083 0.000 0.251 101 I C 1.970 177.967 176.117 -0.200 0.000 1.129 101 I CA 1.815 62.967 61.300 -0.246 0.000 1.402 101 I CB -1.142 36.693 38.000 -0.276 0.000 1.069 101 I HN 0.455 nan 8.210 nan 0.000 0.424 102 K N 0.874 121.149 120.400 -0.209 0.000 2.209 102 K HA -0.161 4.110 4.320 -0.083 0.000 0.204 102 K C 2.050 178.322 176.600 -0.547 0.000 1.048 102 K CA 1.431 57.508 56.287 -0.351 0.000 0.940 102 K CB -0.524 31.813 32.500 -0.271 0.000 0.729 102 K HN 0.404 nan 8.250 nan 0.000 0.451 103 Y N -0.111 119.928 120.300 -0.435 0.000 2.509 103 Y HA -0.061 4.442 4.550 -0.079 0.000 0.293 103 Y C 1.589 177.431 175.900 -0.097 0.000 1.133 103 Y CA -0.014 57.910 58.100 -0.293 0.000 1.283 103 Y CB 0.139 38.654 38.460 0.092 0.000 1.001 103 Y HN -0.031 nan 8.280 nan 0.000 0.555 104 L N -0.073 121.180 121.223 0.051 0.000 2.156 104 L HA -0.183 4.107 4.340 -0.083 0.000 0.208 104 L C 2.408 179.303 176.870 0.041 0.000 1.095 104 L CA 1.158 56.050 54.840 0.086 0.000 0.770 104 L CB -0.415 41.676 42.059 0.054 0.000 0.914 104 L HN 0.283 nan 8.230 nan 0.000 0.439 105 E N 0.847 120.991 120.200 -0.094 0.000 2.051 105 E HA -0.221 4.080 4.350 -0.083 0.000 0.192 105 E C 2.274 178.909 176.600 0.058 0.000 0.991 105 E CA 1.416 57.781 56.400 -0.060 0.000 0.799 105 E CB -0.161 29.450 29.700 -0.147 0.000 0.748 105 E HN 0.436 nan 8.360 nan 0.000 0.449 106 F N 0.749 120.668 119.950 -0.051 0.000 2.091 106 F HA -0.231 4.265 4.527 -0.052 0.000 0.299 106 F C 2.639 178.441 175.800 0.005 0.000 1.103 106 F CA 0.576 58.480 58.000 -0.161 0.000 1.228 106 F CB -0.226 38.515 39.000 -0.431 0.000 0.984 106 F HN 0.145 nan 8.300 nan 0.000 0.477 107 I N -0.474 120.232 120.570 0.228 0.000 2.614 107 I HA -0.243 3.878 4.170 -0.083 0.000 0.258 107 I C 2.174 178.365 176.117 0.124 0.000 1.189 107 I CA 0.888 62.287 61.300 0.166 0.000 1.462 107 I CB -0.130 37.968 38.000 0.163 0.000 1.092 107 I HN 0.038 nan 8.210 nan 0.000 0.442 108 S N 0.747 116.519 115.700 0.120 0.000 2.382 108 S HA -0.156 4.264 4.470 -0.083 0.000 0.228 108 S C 1.789 176.469 174.600 0.133 0.000 1.027 108 S CA 1.107 59.368 58.200 0.102 0.000 0.991 108 S CB -0.206 63.051 63.200 0.096 0.000 0.823 108 S HN 0.485 nan 8.310 nan 0.000 0.469 109 E N 1.651 121.946 120.200 0.159 0.000 2.077 109 E HA -0.052 4.248 4.350 -0.083 0.000 0.193 109 E C 2.352 179.060 176.600 0.179 0.000 0.989 109 E CA 1.129 57.635 56.400 0.176 0.000 0.800 109 E CB -0.561 29.261 29.700 0.203 0.000 0.746 109 E HN 0.494 nan 8.360 nan 0.000 0.452 110 A N 1.116 124.029 122.820 0.156 0.000 1.933 110 A HA -0.137 4.134 4.320 -0.083 0.000 0.218 110 A C 2.348 180.012 177.584 0.134 0.000 1.175 110 A CA 1.063 53.175 52.037 0.124 0.000 0.628 110 A CB -0.640 18.403 19.000 0.071 0.000 0.814 110 A HN 0.177 nan 8.150 nan 0.000 0.444 111 I N -0.399 120.242 120.570 0.118 0.000 2.226 111 I HA -0.270 3.850 4.170 -0.083 0.000 0.245 111 I C 2.259 178.447 176.117 0.119 0.000 1.100 111 I CA 1.369 62.739 61.300 0.117 0.000 1.374 111 I CB -0.326 37.747 38.000 0.121 0.000 1.057 111 I HN 0.301 nan 8.210 nan 0.000 0.413 112 I N -0.302 120.370 120.570 0.171 0.000 2.226 112 I HA -0.341 3.779 4.170 -0.083 0.000 0.245 112 I C 2.696 178.943 176.117 0.215 0.000 1.100 112 I CA 1.315 62.763 61.300 0.247 0.000 1.374 112 I CB -0.698 37.495 38.000 0.321 0.000 1.057 112 I HN 0.348 nan 8.210 nan 0.000 0.413 113 H N 1.126 120.269 119.070 0.122 0.000 2.253 113 H HA -0.174 4.332 4.556 -0.084 0.000 0.296 113 H C 2.380 177.749 175.328 0.067 0.000 1.074 113 H CA 2.485 58.593 56.048 0.100 0.000 1.263 113 H CB -0.086 29.711 29.762 0.058 0.000 1.363 113 H HN 0.103 nan 8.280 nan 0.000 0.489 114 V N 1.514 121.480 119.914 0.087 0.000 2.380 114 V HA -0.277 3.793 4.120 -0.083 0.000 0.251 114 V C 3.078 179.095 176.094 -0.129 0.000 1.063 114 V CA 1.730 64.016 62.300 -0.023 0.000 1.055 114 V CB -0.662 31.165 31.823 0.008 0.000 0.657 114 V HN 0.341 nan 8.190 nan 0.000 0.455 115 L N -0.833 120.294 121.223 -0.161 0.000 2.156 115 L HA -0.165 4.125 4.340 -0.083 0.000 0.208 115 L C 2.540 179.203 176.870 -0.345 0.000 1.095 115 L CA 1.773 56.413 54.840 -0.333 0.000 0.770 115 L CB -0.626 40.911 42.059 -0.871 0.000 0.914 115 L HN 0.473 nan 8.230 nan 0.000 0.439 116 H N -0.646 118.279 119.070 -0.242 0.000 2.357 116 H HA -0.107 4.400 4.556 -0.082 0.000 0.301 116 H C 2.383 177.657 175.328 -0.089 0.000 1.082 116 H CA 1.747 57.856 56.048 0.102 0.000 1.342 116 H CB 0.223 30.106 29.762 0.202 0.000 1.389 116 H HN 0.106 nan 8.280 nan 0.000 0.511 117 S N 0.036 115.623 115.700 -0.189 0.000 2.368 117 S HA -0.103 4.318 4.470 -0.083 0.000 0.225 117 S C 1.993 176.410 174.600 -0.306 0.000 1.030 117 S CA 1.500 59.554 58.200 -0.243 0.000 0.999 117 S CB -0.070 62.997 63.200 -0.223 0.000 0.844 117 S HN 0.477 nan 8.310 nan 0.000 0.459 118 R N -0.257 119.991 120.500 -0.419 0.000 2.223 118 R HA 0.143 4.433 4.340 -0.083 0.000 0.198 118 R C 0.086 175.873 176.300 -0.854 0.000 0.984 118 R CA 0.624 56.326 56.100 -0.663 0.000 1.018 118 R CB 0.213 29.945 30.300 -0.946 0.000 0.945 118 R HN 0.400 nan 8.270 nan 0.000 0.479 119 H N -0.475 118.525 119.070 -0.118 0.000 2.716 119 H HA 0.171 4.676 4.556 -0.083 0.000 0.230 119 H C -2.029 173.292 175.328 -0.012 0.000 1.401 119 H CA -1.692 54.321 56.048 -0.059 0.000 1.168 119 H CB 0.932 30.663 29.762 -0.052 0.000 1.935 119 H HN 0.063 nan 8.280 nan 0.000 0.538 120 P HA -0.089 nan 4.420 nan 0.000 0.220 120 P C 1.655 178.981 177.300 0.044 0.000 1.148 120 P CA 1.139 64.184 63.100 -0.093 0.000 0.803 120 P CB 0.082 31.650 31.700 -0.220 0.000 0.782 121 G N -0.308 108.535 108.800 0.071 0.000 2.551 121 G HA2 -0.096 3.814 3.960 -0.083 0.000 0.216 121 G HA3 -0.096 3.814 3.960 -0.083 0.000 0.216 121 G C 1.028 176.010 174.900 0.138 0.000 1.137 121 G CA 0.311 45.460 45.100 0.083 0.000 0.798 121 G HN 0.200 nan 8.290 nan 0.000 0.536 122 D N -0.751 119.770 120.400 0.203 0.000 2.402 122 D HA 0.144 4.734 4.640 -0.083 0.000 0.216 122 D C -0.530 175.992 176.300 0.370 0.000 1.128 122 D CA -0.246 53.922 54.000 0.279 0.000 0.833 122 D CB 0.612 41.565 40.800 0.255 0.000 0.971 122 D HN 0.241 nan 8.370 nan 0.000 0.503 123 F N 1.203 121.219 119.950 0.109 0.000 2.619 123 F HA 0.353 4.828 4.527 -0.086 0.000 0.382 123 F C 0.764 176.642 175.800 0.129 0.000 1.466 123 F CA -0.794 57.282 58.000 0.128 0.000 1.137 123 F CB 0.426 39.514 39.000 0.147 0.000 1.205 123 F HN -0.221 nan 8.300 nan 0.000 0.525 124 G N 0.491 109.309 108.800 0.031 0.000 2.583 124 G HA2 0.334 4.245 3.960 -0.083 0.000 0.275 124 G HA3 0.334 4.245 3.960 -0.083 0.000 0.275 124 G C 1.082 175.889 174.900 -0.155 0.000 1.342 124 G CA 0.057 45.139 45.100 -0.029 0.000 1.030 124 G HN 0.483 nan 8.290 nan 0.000 0.520 125 A N -0.367 122.394 122.820 -0.098 0.000 1.930 125 A HA -0.050 4.221 4.320 -0.083 0.000 0.217 125 A C 2.072 179.564 177.584 -0.154 0.000 1.175 125 A CA 2.213 54.170 52.037 -0.133 0.000 0.627 125 A CB -0.575 18.380 19.000 -0.074 0.000 0.815 125 A HN 0.706 nan 8.150 nan 0.000 0.443 126 D N 0.914 121.248 120.400 -0.109 0.000 2.092 126 D HA -0.132 4.458 4.640 -0.083 0.000 0.193 126 D C 1.842 178.064 176.300 -0.130 0.000 0.994 126 D CA 1.855 55.797 54.000 -0.096 0.000 0.828 126 D CB -0.953 39.812 40.800 -0.059 0.000 0.963 126 D HN 0.378 nan 8.370 nan 0.000 0.450 127 A N 0.444 123.171 122.820 -0.155 0.000 1.930 127 A HA -0.202 4.069 4.320 -0.083 0.000 0.217 127 A C 2.319 179.665 177.584 -0.397 0.000 1.175 127 A CA 1.688 53.633 52.037 -0.153 0.000 0.627 127 A CB -0.766 18.223 19.000 -0.020 0.000 0.815 127 A HN 0.315 nan 8.150 nan 0.000 0.443 128 Q N -0.604 118.729 119.800 -0.779 0.000 2.112 128 Q HA -0.154 4.137 4.340 -0.083 0.000 0.206 128 Q C 2.154 178.009 176.000 -0.242 0.000 0.987 128 Q CA 1.431 56.801 55.803 -0.722 0.000 0.858 128 Q CB -0.479 27.928 28.738 -0.552 0.000 0.905 128 Q HN 0.684 nan 8.270 nan 0.000 0.420 129 G N 0.464 109.150 108.800 -0.190 0.000 2.402 129 G HA2 -0.173 3.737 3.960 -0.083 0.000 0.216 129 G HA3 -0.173 3.737 3.960 -0.083 0.000 0.216 129 G C 1.479 176.324 174.900 -0.093 0.000 1.162 129 G CA 0.741 45.776 45.100 -0.108 0.000 0.777 129 G HN 0.418 nan 8.290 nan 0.000 0.539 130 A N 0.292 123.051 122.820 -0.101 0.000 1.898 130 A HA 0.061 4.331 4.320 -0.083 0.000 0.216 130 A C 2.293 179.831 177.584 -0.077 0.000 1.181 130 A CA 2.115 54.085 52.037 -0.112 0.000 0.620 130 A CB -0.342 18.604 19.000 -0.090 0.000 0.819 130 A HN 0.374 nan 8.150 nan 0.000 0.442 131 M N 0.765 120.385 119.600 0.034 0.000 2.159 131 M HA -0.126 4.304 4.480 -0.083 0.000 0.263 131 M C 1.746 178.089 176.300 0.072 0.000 1.063 131 M CA 1.870 57.247 55.300 0.129 0.000 1.110 131 M CB -0.869 31.973 32.600 0.403 0.000 1.374 131 M HN 0.588 nan 8.290 nan 0.000 0.411 132 N N -0.068 118.663 118.700 0.051 0.000 2.104 132 N HA -0.209 4.481 4.740 -0.083 0.000 0.190 132 N C 1.621 177.127 175.510 -0.006 0.000 1.024 132 N CA 1.438 54.509 53.050 0.035 0.000 0.853 132 N CB -0.020 38.476 38.487 0.016 0.000 1.008 132 N HN 0.471 nan 8.380 nan 0.000 0.424 133 K N 0.388 120.752 120.400 -0.060 0.000 2.057 133 K HA -0.048 4.223 4.320 -0.083 0.000 0.206 133 K C 2.130 178.668 176.600 -0.103 0.000 1.050 133 K CA 1.082 57.311 56.287 -0.096 0.000 0.935 133 K CB -0.136 32.264 32.500 -0.166 0.000 0.715 133 K HN 0.200 nan 8.250 nan 0.000 0.439 134 A N 1.475 124.208 122.820 -0.146 0.000 1.902 134 A HA -0.133 4.138 4.320 -0.083 0.000 0.217 134 A C 2.103 179.720 177.584 0.054 0.000 1.181 134 A CA 1.245 53.228 52.037 -0.090 0.000 0.623 134 A CB -0.592 18.367 19.000 -0.068 0.000 0.818 134 A HN 0.161 nan 8.150 nan 0.000 0.443 135 L N -0.849 120.395 121.223 0.035 0.000 2.141 135 L HA -0.163 4.127 4.340 -0.083 0.000 0.209 135 L C 2.570 179.520 176.870 0.132 0.000 1.094 135 L CA 1.273 56.157 54.840 0.072 0.000 0.763 135 L CB -0.605 41.478 42.059 0.041 0.000 0.908 135 L HN 0.470 nan 8.230 nan 0.000 0.437 136 E N 0.171 120.414 120.200 0.071 0.000 2.085 136 E HA -0.271 4.030 4.350 -0.083 0.000 0.194 136 E C 2.134 178.772 176.600 0.064 0.000 0.994 136 E CA 1.265 57.696 56.400 0.052 0.000 0.801 136 E CB -0.158 29.551 29.700 0.015 0.000 0.743 136 E HN 0.256 nan 8.360 nan 0.000 0.453 137 L N 0.625 121.901 121.223 0.088 0.000 2.046 137 L HA -0.163 4.127 4.340 -0.083 0.000 0.208 137 L C 2.109 179.068 176.870 0.148 0.000 1.077 137 L CA 1.543 56.459 54.840 0.126 0.000 0.747 137 L CB -0.623 41.546 42.059 0.184 0.000 0.896 137 L HN 0.092 nan 8.230 nan 0.000 0.432 138 F N 0.171 120.119 119.950 -0.004 0.000 2.126 138 F HA -0.217 4.272 4.527 -0.063 0.000 0.299 138 F C 2.527 178.248 175.800 -0.131 0.000 1.096 138 F CA 1.652 59.575 58.000 -0.129 0.000 1.255 138 F CB -0.189 38.734 39.000 -0.128 0.000 0.997 138 F HN -0.006 nan 8.300 nan 0.000 0.479 139 R N 0.403 120.864 120.500 -0.065 0.000 2.092 139 R HA -0.150 4.140 4.340 -0.083 0.000 0.231 139 R C 2.370 178.538 176.300 -0.220 0.000 1.119 139 R CA 1.441 57.419 56.100 -0.204 0.000 0.970 139 R CB -0.450 29.823 30.300 -0.045 0.000 0.864 139 R HN 0.327 nan 8.270 nan 0.000 0.440 140 K N 0.992 121.325 120.400 -0.112 0.000 2.032 140 K HA -0.184 4.086 4.320 -0.083 0.000 0.209 140 K C 1.167 177.703 176.600 -0.107 0.000 1.048 140 K CA 2.069 58.307 56.287 -0.082 0.000 0.927 140 K CB 0.013 32.499 32.500 -0.025 0.000 0.712 140 K HN -0.023 nan 8.250 nan 0.000 0.441 141 D N 0.592 120.927 120.400 -0.109 0.000 2.183 141 D HA -0.075 4.515 4.640 -0.083 0.000 0.203 141 D C 1.916 178.100 176.300 -0.193 0.000 0.969 141 D CA 0.635 54.578 54.000 -0.094 0.000 0.842 141 D CB 0.053 40.854 40.800 0.003 0.000 0.957 141 D HN 0.215 nan 8.370 nan 0.000 0.484 142 I N 1.029 121.376 120.570 -0.372 0.000 2.252 142 I HA -0.175 3.946 4.170 -0.083 0.000 0.245 142 I C 2.361 178.290 176.117 -0.313 0.000 1.102 142 I CA 0.690 61.751 61.300 -0.397 0.000 1.385 142 I CB -0.949 36.632 38.000 -0.699 0.000 1.064 142 I HN -0.094 nan 8.210 nan 0.000 0.414 143 A N 0.992 123.611 122.820 -0.335 0.000 1.978 143 A HA -0.159 4.112 4.320 -0.083 0.000 0.220 143 A C 2.548 180.104 177.584 -0.046 0.000 1.170 143 A CA 1.941 53.838 52.037 -0.233 0.000 0.636 143 A CB -0.629 18.260 19.000 -0.184 0.000 0.810 143 A HN 0.440 nan 8.150 nan 0.000 0.448 144 A N -0.410 122.382 122.820 -0.047 0.000 1.930 144 A HA -0.118 4.153 4.320 -0.083 0.000 0.217 144 A C 2.107 179.715 177.584 0.041 0.000 1.175 144 A CA 1.712 53.750 52.037 0.001 0.000 0.627 144 A CB -0.328 18.668 19.000 -0.008 0.000 0.815 144 A HN 0.544 nan 8.150 nan 0.000 0.443 145 K N -1.619 118.809 120.400 0.047 0.000 2.167 145 K HA -0.034 4.236 4.320 -0.083 0.000 0.203 145 K C 1.736 178.441 176.600 0.175 0.000 1.052 145 K CA 1.137 57.475 56.287 0.086 0.000 0.956 145 K CB -0.302 32.238 32.500 0.067 0.000 0.735 145 K HN 0.664 nan 8.250 nan 0.000 0.451 146 Y N 1.500 121.785 120.300 -0.026 0.000 2.081 146 Y HA -0.342 4.187 4.550 -0.035 0.000 0.280 146 Y C 2.595 178.549 175.900 0.090 0.000 1.163 146 Y CA 1.310 59.430 58.100 0.034 0.000 1.135 146 Y CB -0.035 38.436 38.460 0.018 0.000 0.970 146 Y HN 0.032 nan 8.280 nan 0.000 0.498 147 K N 0.758 121.277 120.400 0.199 0.000 2.063 147 K HA -0.285 3.986 4.320 -0.083 0.000 0.208 147 K C 2.083 178.732 176.600 0.083 0.000 1.048 147 K CA 1.864 58.219 56.287 0.114 0.000 0.928 147 K CB -0.238 32.303 32.500 0.068 0.000 0.713 147 K HN 0.379 nan 8.250 nan 0.000 0.442 148 E N 0.602 120.849 120.200 0.078 0.000 2.085 148 E HA -0.215 4.086 4.350 -0.083 0.000 0.194 148 E C 1.771 178.410 176.600 0.065 0.000 0.994 148 E CA 1.303 57.736 56.400 0.055 0.000 0.801 148 E CB -0.072 29.655 29.700 0.046 0.000 0.743 148 E HN 0.401 nan 8.360 nan 0.000 0.453 149 L N -0.654 120.638 121.223 0.114 0.000 2.554 149 L HA 0.142 4.432 4.340 -0.083 0.000 0.226 149 L C 1.397 178.357 176.870 0.150 0.000 1.137 149 L CA 0.514 55.455 54.840 0.168 0.000 0.863 149 L CB 0.218 42.401 42.059 0.207 0.000 0.985 149 L HN 0.496 nan 8.230 nan 0.000 0.451 150 G N -0.917 107.919 108.800 0.060 0.000 2.134 150 G HA2 -0.310 3.600 3.960 -0.083 0.000 0.209 150 G HA3 -0.310 3.600 3.960 -0.083 0.000 0.209 150 G C 0.128 174.838 174.900 -0.317 0.000 0.993 150 G CA -0.179 44.833 45.100 -0.146 0.000 0.669 150 G HN 0.411 nan 8.290 nan 0.000 0.519 151 Y N -0.564 119.700 120.300 -0.061 0.000 2.612 151 Y HA 0.345 4.836 4.550 -0.099 0.000 0.250 151 Y C 2.147 178.088 175.900 0.068 0.000 1.175 151 Y CA 0.374 58.432 58.100 -0.069 0.000 1.205 151 Y CB 0.578 38.865 38.460 -0.289 0.000 1.201 151 Y HN 0.356 nan 8.280 nan 0.000 0.532 152 Q N 0.882 120.801 119.800 0.200 0.000 2.297 152 Q HA 0.161 4.452 4.340 -0.083 0.000 0.204 152 Q C 1.021 177.077 176.000 0.093 0.000 0.962 152 Q CA 1.032 56.943 55.803 0.179 0.000 0.879 152 Q CB 0.099 28.911 28.738 0.122 0.000 0.947 152 Q HN 0.651 nan 8.270 nan 0.000 0.462 153 G N 0.000 108.829 108.800 0.048 0.000 5.446 153 G HA2 0.000 3.910 3.960 -0.083 0.000 0.244 153 G HA3 0.000 3.910 3.960 -0.083 0.000 0.244 153 G CA 0.000 45.111 45.100 0.019 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925