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 3pmd_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSHMEATKRY LCLYLKESQE KFISNWKKRI LVHEHDPYKN EIIKNGTHLL DATA SEQUENCE HVFTMYMREE INLQDIEDIS KKIAQERMDA KVNIADFIYN TNEGKKEILN DATA SEQUENCE TLFLLNPTGQ ECKVVIEQIN LFFDHLIYST IYSYYKLKKE YIHSYYELKK DATA SEQUENCE KYN 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.991 3.960 0.052 0.000 0.244 -2 G C 0.000 174.943 174.900 0.072 0.000 0.946 -2 G CA 0.000 45.135 45.100 0.058 0.000 0.502 -1 S N -1.278 114.469 115.700 0.078 0.000 2.446 -1 S HA 0.059 4.561 4.470 0.052 0.000 0.225 -1 S C 1.063 175.747 174.600 0.139 0.000 1.016 -1 S CA 1.438 59.684 58.200 0.078 0.000 0.943 -1 S CB -0.321 62.905 63.200 0.044 0.000 0.786 -1 S HN 2.071 nan 8.310 nan 0.000 0.508 0 H N 1.220 120.304 119.070 0.023 0.000 2.748 0 H HA -0.127 4.460 4.556 0.052 0.000 0.322 0 H C -0.410 174.921 175.328 0.005 0.000 1.208 0 H CA 0.531 56.595 56.048 0.027 0.000 1.151 0 H CB -2.141 27.638 29.762 0.028 0.000 1.505 0 H HN 0.500 nan 8.280 nan 0.000 0.429 1 M N 0.688 120.224 119.600 -0.107 0.000 2.243 1 M HA 0.068 4.579 4.480 0.052 0.000 0.341 1 M C 1.057 177.206 176.300 -0.251 0.000 1.130 1 M CA -0.064 55.153 55.300 -0.139 0.000 1.162 1 M CB 0.624 33.172 32.600 -0.086 0.000 1.497 1 M HN 0.429 nan 8.290 nan 0.000 0.456 2 E N 1.693 121.763 120.200 -0.217 0.000 2.585 2 E HA 0.117 4.498 4.350 0.052 0.000 0.252 2 E C -0.289 176.124 176.600 -0.311 0.000 0.981 2 E CA 0.450 56.702 56.400 -0.247 0.000 0.943 2 E CB 0.400 30.000 29.700 -0.167 0.000 0.923 2 E HN 0.677 nan 8.360 nan 0.000 0.486 3 A N 3.752 126.316 122.820 -0.427 0.000 2.674 3 A HA 0.124 4.475 4.320 0.052 0.000 0.274 3 A C 1.395 178.597 177.584 -0.636 0.000 1.065 3 A CA 0.189 51.821 52.037 -0.675 0.000 0.978 3 A CB -0.001 18.267 19.000 -1.219 0.000 1.242 3 A HN 0.599 nan 8.150 nan 0.000 0.583 4 T N 0.694 115.052 114.554 -0.327 0.000 2.674 4 T HA -0.160 4.221 4.350 0.052 0.000 0.265 4 T C 1.929 176.543 174.700 -0.143 0.000 1.039 4 T CA 1.935 63.933 62.100 -0.170 0.000 1.150 4 T CB -0.148 68.658 68.868 -0.103 0.000 0.864 4 T HN 0.524 nan 8.240 nan 0.000 0.427 5 K N 0.617 120.919 120.400 -0.164 0.000 2.032 5 K HA -0.079 4.272 4.320 0.052 0.000 0.209 5 K C 2.574 179.096 176.600 -0.129 0.000 1.048 5 K CA 1.215 57.414 56.287 -0.147 0.000 0.927 5 K CB -0.167 32.230 32.500 -0.172 0.000 0.712 5 K HN 0.162 nan 8.250 nan 0.000 0.441 6 R N 0.005 120.403 120.500 -0.169 0.000 2.083 6 R HA -0.186 4.186 4.340 0.052 0.000 0.237 6 R C 2.061 178.395 176.300 0.057 0.000 1.137 6 R CA 1.600 57.634 56.100 -0.109 0.000 0.951 6 R CB -0.203 29.983 30.300 -0.189 0.000 0.851 6 R HN 0.196 nan 8.270 nan 0.000 0.434 7 Y N 0.401 120.687 120.300 -0.023 0.000 2.242 7 Y HA -0.163 4.418 4.550 0.052 0.000 0.291 7 Y C 2.014 177.918 175.900 0.006 0.000 1.137 7 Y CA 0.595 58.705 58.100 0.018 0.000 1.181 7 Y CB -0.814 37.628 38.460 -0.030 0.000 0.989 7 Y HN 0.144 nan 8.280 nan 0.000 0.527 8 L N -0.528 120.747 121.223 0.086 0.000 2.017 8 L HA -0.200 4.171 4.340 0.052 0.000 0.208 8 L C 2.260 179.180 176.870 0.083 0.000 1.073 8 L CA 1.733 56.583 54.840 0.015 0.000 0.745 8 L CB -1.071 40.972 42.059 -0.026 0.000 0.894 8 L HN 0.233 nan 8.230 nan 0.000 0.432 9 C N -1.090 118.242 119.300 0.052 0.000 2.440 9 C HA -0.080 4.412 4.460 0.052 0.000 0.278 9 C C 2.679 177.734 174.990 0.109 0.000 1.295 9 C CA 0.631 59.673 59.018 0.040 0.000 1.738 9 C CB -1.081 26.632 27.740 -0.044 0.000 1.987 9 C HN 0.659 nan 8.230 nan 0.000 0.492 10 L N -0.207 121.115 121.223 0.165 0.000 1.994 10 L HA -0.155 4.216 4.340 0.052 0.000 0.208 10 L C 2.264 179.274 176.870 0.235 0.000 1.071 10 L CA 1.975 56.931 54.840 0.194 0.000 0.745 10 L CB -0.948 41.260 42.059 0.249 0.000 0.892 10 L HN 0.405 nan 8.230 nan 0.000 0.431 11 Y N -0.704 119.658 120.300 0.103 0.000 2.128 11 Y HA -0.295 4.286 4.550 0.052 0.000 0.284 11 Y C 2.377 178.401 175.900 0.206 0.000 1.154 11 Y CA 1.683 59.880 58.100 0.163 0.000 1.149 11 Y CB -0.196 38.371 38.460 0.178 0.000 0.976 11 Y HN 0.170 nan 8.280 nan 0.000 0.505 12 L N -0.234 121.117 121.223 0.213 0.000 2.275 12 L HA -0.192 4.180 4.340 0.052 0.000 0.215 12 L C 2.338 179.286 176.870 0.129 0.000 1.119 12 L CA 1.173 56.033 54.840 0.034 0.000 0.790 12 L CB -0.343 41.668 42.059 -0.080 0.000 0.919 12 L HN 0.155 nan 8.230 nan 0.000 0.443 13 K N -0.095 120.384 120.400 0.132 0.000 2.044 13 K HA -0.103 4.249 4.320 0.052 0.000 0.204 13 K C 1.972 178.630 176.600 0.096 0.000 1.049 13 K CA 0.852 57.201 56.287 0.104 0.000 0.945 13 K CB 0.268 32.820 32.500 0.086 0.000 0.724 13 K HN 0.093 nan 8.250 nan 0.000 0.440 14 E N 0.104 120.358 120.200 0.091 0.000 2.299 14 E HA 0.005 4.386 4.350 0.052 0.000 0.193 14 E C 0.951 177.576 176.600 0.042 0.000 0.998 14 E CA 0.614 57.038 56.400 0.040 0.000 0.851 14 E CB 0.524 30.217 29.700 -0.012 0.000 0.795 14 E HN 0.089 nan 8.360 nan 0.000 0.492 15 S N 1.026 116.804 115.700 0.130 0.000 2.574 15 S HA 0.050 4.551 4.470 0.052 0.000 0.242 15 S C 1.408 176.161 174.600 0.255 0.000 0.982 15 S CA -0.249 58.015 58.200 0.106 0.000 0.977 15 S CB 0.588 63.807 63.200 0.031 0.000 0.814 15 S HN 0.234 nan 8.310 nan 0.000 0.464 16 Q N 2.315 122.264 119.800 0.249 0.000 2.077 16 Q HA -0.245 4.126 4.340 0.052 0.000 0.206 16 Q C 1.953 178.066 176.000 0.188 0.000 0.989 16 Q CA 1.886 57.835 55.803 0.244 0.000 0.853 16 Q CB -0.156 28.664 28.738 0.137 0.000 0.907 16 Q HN 0.684 nan 8.270 nan 0.000 0.418 17 E N -0.036 120.227 120.200 0.104 0.000 2.058 17 E HA -0.246 4.135 4.350 0.052 0.000 0.194 17 E C 2.110 178.744 176.600 0.058 0.000 0.997 17 E CA 1.196 57.641 56.400 0.075 0.000 0.801 17 E CB -0.043 29.680 29.700 0.038 0.000 0.746 17 E HN 0.132 nan 8.360 nan 0.000 0.450 18 K N 0.067 120.457 120.400 -0.015 0.000 2.057 18 K HA -0.148 4.204 4.320 0.052 0.000 0.207 18 K C 1.982 178.531 176.600 -0.084 0.000 1.049 18 K CA 1.232 57.452 56.287 -0.111 0.000 0.931 18 K CB -0.348 31.988 32.500 -0.273 0.000 0.714 18 K HN 0.141 nan 8.250 nan 0.000 0.440 19 F N 1.315 121.303 119.950 0.063 0.000 2.134 19 F HA -0.167 4.391 4.527 0.052 0.000 0.299 19 F C 2.306 178.177 175.800 0.120 0.000 1.097 19 F CA 0.766 58.809 58.000 0.072 0.000 1.264 19 F CB -0.301 38.724 39.000 0.042 0.000 1.001 19 F HN -0.027 nan 8.300 nan 0.000 0.479 20 I N -0.893 119.858 120.570 0.303 0.000 2.252 20 I HA -0.244 3.957 4.170 0.052 0.000 0.245 20 I C 2.662 178.964 176.117 0.308 0.000 1.102 20 I CA 1.420 62.914 61.300 0.323 0.000 1.385 20 I CB -1.648 36.504 38.000 0.253 0.000 1.064 20 I HN 0.155 nan 8.210 nan 0.000 0.414 21 S N 1.406 117.218 115.700 0.186 0.000 2.370 21 S HA -0.275 4.226 4.470 0.052 0.000 0.226 21 S C 1.916 176.588 174.600 0.120 0.000 1.033 21 S CA 2.280 60.553 58.200 0.121 0.000 1.011 21 S CB -0.395 62.841 63.200 0.061 0.000 0.852 21 S HN 0.499 nan 8.310 nan 0.000 0.457 22 N N -0.397 118.386 118.700 0.137 0.000 2.188 22 N HA -0.109 4.662 4.740 0.052 0.000 0.184 22 N C 1.348 176.975 175.510 0.195 0.000 1.018 22 N CA 1.642 54.770 53.050 0.131 0.000 0.858 22 N CB -0.616 37.943 38.487 0.120 0.000 0.989 22 N HN 0.671 nan 8.380 nan 0.000 0.426 23 W N 1.641 122.980 121.300 0.065 0.000 2.363 23 W HA 0.001 4.692 4.660 0.051 0.000 0.296 23 W C 1.847 178.391 176.519 0.042 0.000 1.212 23 W CA 1.229 58.604 57.345 0.050 0.000 1.260 23 W CB -0.233 29.265 29.460 0.063 0.000 1.131 23 W HN -0.028 nan 8.180 nan 0.000 0.530 24 K N 0.114 120.534 120.400 0.033 0.000 2.152 24 K HA -0.210 4.141 4.320 0.052 0.000 0.206 24 K C 1.837 178.356 176.600 -0.135 0.000 1.048 24 K CA 1.788 57.996 56.287 -0.132 0.000 0.933 24 K CB -0.209 32.289 32.500 -0.003 0.000 0.721 24 K HN 0.170 nan 8.250 nan 0.000 0.447 25 K N -0.160 120.206 120.400 -0.057 0.000 2.432 25 K HA -0.050 4.301 4.320 0.052 0.000 0.196 25 K C 1.671 178.237 176.600 -0.056 0.000 1.038 25 K CA 0.719 56.981 56.287 -0.043 0.000 0.986 25 K CB 0.202 32.699 32.500 -0.004 0.000 0.782 25 K HN 0.059 nan 8.250 nan 0.000 0.485 26 R N 0.403 120.847 120.500 -0.093 0.000 2.344 26 R HA 0.209 4.581 4.340 0.052 0.000 0.209 26 R C 0.794 177.059 176.300 -0.059 0.000 0.886 26 R CA -0.165 55.903 56.100 -0.053 0.000 1.040 26 R CB 0.252 30.537 30.300 -0.024 0.000 1.114 26 R HN 0.148 nan 8.270 nan 0.000 0.547 27 I N -0.627 119.794 120.570 -0.248 0.000 2.823 27 I HA 0.230 4.431 4.170 0.052 0.000 0.290 27 I C -0.276 175.761 176.117 -0.134 0.000 1.091 27 I CA -0.538 60.621 61.300 -0.235 0.000 1.365 27 I CB 0.690 38.316 38.000 -0.623 0.000 1.427 27 I HN -0.178 nan 8.210 nan 0.000 0.583 28 L N 5.374 126.547 121.223 -0.083 0.000 2.255 28 L HA 0.523 4.894 4.340 0.052 0.000 0.289 28 L C -0.704 176.029 176.870 -0.228 0.000 1.046 28 L CA -0.564 54.157 54.840 -0.197 0.000 0.816 28 L CB 1.165 43.091 42.059 -0.222 0.000 1.197 28 L HN 0.446 nan 8.230 nan 0.000 0.427 29 V N 2.023 121.758 119.914 -0.298 0.000 2.686 29 V HA 0.324 4.475 4.120 0.052 0.000 0.306 29 V C -0.757 175.145 176.094 -0.321 0.000 1.065 29 V CA -0.830 61.333 62.300 -0.228 0.000 0.894 29 V CB 2.030 33.776 31.823 -0.128 0.000 1.004 29 V HN 0.608 nan 8.190 nan 0.000 0.424 30 H N 1.510 120.560 119.070 -0.033 0.000 2.473 30 H HA 0.293 4.880 4.556 0.053 0.000 0.327 30 H C 0.934 176.211 175.328 -0.086 0.000 1.105 30 H CA -0.267 55.751 56.048 -0.050 0.000 1.280 30 H CB 1.634 31.390 29.762 -0.010 0.000 1.450 30 H HN 0.787 nan 8.280 nan 0.000 0.492 31 E N 1.714 121.861 120.200 -0.088 0.000 2.130 31 E HA -0.237 4.144 4.350 0.052 0.000 0.196 31 E C 0.489 176.959 176.600 -0.216 0.000 0.998 31 E CA 1.136 57.395 56.400 -0.234 0.000 0.806 31 E CB 0.175 29.614 29.700 -0.434 0.000 0.738 31 E HN 0.680 nan 8.360 nan 0.000 0.459 32 H N -0.089 119.019 119.070 0.063 0.000 2.517 32 H HA 0.068 4.655 4.556 0.052 0.000 0.282 32 H C -0.170 175.179 175.328 0.036 0.000 1.023 32 H CA 0.081 56.150 56.048 0.035 0.000 1.169 32 H CB -0.231 29.543 29.762 0.020 0.000 1.454 32 H HN 0.111 nan 8.280 nan 0.000 0.556 33 D N 3.129 123.614 120.400 0.140 0.000 2.401 33 D HA -0.013 4.658 4.640 0.052 0.000 0.254 33 D C -1.297 175.047 176.300 0.074 0.000 1.192 33 D CA -1.714 52.362 54.000 0.127 0.000 0.885 33 D CB 1.669 42.566 40.800 0.162 0.000 1.147 33 D HN 0.124 nan 8.370 nan 0.000 0.478 34 P HA -0.106 nan 4.420 nan 0.000 0.229 34 P C 0.411 177.555 177.300 -0.260 0.000 1.160 34 P CA 0.816 63.828 63.100 -0.146 0.000 0.777 34 P CB 0.008 31.557 31.700 -0.252 0.000 0.814 35 Y N -0.285 120.052 120.300 0.061 0.000 2.625 35 Y HA 0.251 4.832 4.550 0.051 0.000 0.285 35 Y C 2.315 178.259 175.900 0.073 0.000 1.168 35 Y CA -0.393 57.745 58.100 0.065 0.000 1.250 35 Y CB -0.078 38.422 38.460 0.067 0.000 1.130 35 Y HN -0.156 nan 8.280 nan 0.000 0.526 36 K N 0.982 121.475 120.400 0.155 0.000 2.052 36 K HA -0.273 4.078 4.320 0.052 0.000 0.215 36 K C 1.337 178.008 176.600 0.117 0.000 1.053 36 K CA 2.297 58.653 56.287 0.115 0.000 0.934 36 K CB -0.029 32.509 32.500 0.064 0.000 0.717 36 K HN 0.303 nan 8.250 nan 0.000 0.450 37 N N 0.430 119.197 118.700 0.112 0.000 2.494 37 N HA -0.080 4.691 4.740 0.052 0.000 0.182 37 N C 1.146 176.746 175.510 0.150 0.000 1.076 37 N CA 0.575 53.693 53.050 0.112 0.000 0.908 37 N CB 0.153 38.690 38.487 0.084 0.000 0.967 37 N HN 0.300 nan 8.380 nan 0.000 0.449 38 E N 1.024 121.339 120.200 0.191 0.000 2.274 38 E HA 0.002 4.384 4.350 0.052 0.000 0.194 38 E C 1.977 178.699 176.600 0.205 0.000 0.996 38 E CA 0.155 56.675 56.400 0.200 0.000 0.840 38 E CB 0.098 29.943 29.700 0.242 0.000 0.772 38 E HN 0.457 nan 8.360 nan 0.000 0.491 39 I N 0.857 121.556 120.570 0.215 0.000 2.179 39 I HA -0.264 3.937 4.170 0.052 0.000 0.242 39 I C 2.182 178.514 176.117 0.360 0.000 1.088 39 I CA 0.754 62.212 61.300 0.264 0.000 1.357 39 I CB -0.241 37.876 38.000 0.194 0.000 1.051 39 I HN 0.077 nan 8.210 nan 0.000 0.409 40 I N 1.068 121.813 120.570 0.292 0.000 2.226 40 I HA -0.240 3.961 4.170 0.052 0.000 0.245 40 I C 2.433 178.727 176.117 0.295 0.000 1.100 40 I CA 1.639 63.153 61.300 0.358 0.000 1.374 40 I CB -1.168 36.972 38.000 0.233 0.000 1.057 40 I HN 0.265 nan 8.210 nan 0.000 0.413 41 K N 0.595 121.127 120.400 0.219 0.000 2.057 41 K HA -0.150 4.201 4.320 0.052 0.000 0.207 41 K C 1.869 178.589 176.600 0.200 0.000 1.049 41 K CA 1.233 57.627 56.287 0.178 0.000 0.931 41 K CB -0.153 32.428 32.500 0.136 0.000 0.714 41 K HN 0.287 nan 8.250 nan 0.000 0.440 42 N N 0.466 119.297 118.700 0.219 0.000 2.188 42 N HA -0.103 4.669 4.740 0.052 0.000 0.184 42 N C 1.892 177.538 175.510 0.226 0.000 1.018 42 N CA 1.355 54.546 53.050 0.235 0.000 0.858 42 N CB -0.557 38.063 38.487 0.222 0.000 0.989 42 N HN 0.310 nan 8.380 nan 0.000 0.426 43 G N -0.050 108.881 108.800 0.217 0.000 2.408 43 G HA2 -0.190 3.801 3.960 0.052 0.000 0.217 43 G HA3 -0.190 3.801 3.960 0.052 0.000 0.217 43 G C 1.585 176.444 174.900 -0.068 0.000 1.150 43 G CA 1.273 46.343 45.100 -0.051 0.000 0.776 43 G HN 0.259 nan 8.290 nan 0.000 0.542 44 T N -0.290 114.315 114.554 0.085 0.000 2.708 44 T HA -0.135 4.247 4.350 0.052 0.000 0.266 44 T C 1.991 176.779 174.700 0.147 0.000 1.037 44 T CA 1.296 63.456 62.100 0.101 0.000 1.146 44 T CB -0.458 68.493 68.868 0.139 0.000 0.865 44 T HN 0.489 nan 8.240 nan 0.000 0.435 45 H N 0.691 119.818 119.070 0.094 0.000 2.353 45 H HA 0.024 4.611 4.556 0.052 0.000 0.300 45 H C 2.237 177.648 175.328 0.139 0.000 1.090 45 H CA 1.110 57.234 56.048 0.127 0.000 1.327 45 H CB -0.226 29.605 29.762 0.115 0.000 1.383 45 H HN 0.271 nan 8.280 nan 0.000 0.508 46 L N 0.363 121.606 121.223 0.032 0.000 2.201 46 L HA -0.172 4.199 4.340 0.052 0.000 0.212 46 L C 2.673 179.547 176.870 0.006 0.000 1.105 46 L CA 0.264 55.104 54.840 -0.001 0.000 0.775 46 L CB -0.200 41.910 42.059 0.085 0.000 0.913 46 L HN 0.244 nan 8.230 nan 0.000 0.440 47 L N -0.620 120.596 121.223 -0.013 0.000 2.046 47 L HA -0.264 4.107 4.340 0.052 0.000 0.208 47 L C 2.570 179.494 176.870 0.090 0.000 1.077 47 L CA 1.870 56.710 54.840 -0.000 0.000 0.747 47 L CB -0.605 41.432 42.059 -0.037 0.000 0.896 47 L HN 0.252 nan 8.230 nan 0.000 0.432 48 H N -1.376 117.672 119.070 -0.036 0.000 2.357 48 H HA -0.079 4.508 4.556 0.052 0.000 0.301 48 H C 2.103 177.379 175.328 -0.085 0.000 1.082 48 H CA 1.954 57.977 56.048 -0.041 0.000 1.342 48 H CB -0.280 29.476 29.762 -0.010 0.000 1.389 48 H HN 0.173 nan 8.280 nan 0.000 0.511 49 V N 0.583 120.377 119.914 -0.200 0.000 2.343 49 V HA -0.231 3.920 4.120 0.052 0.000 0.247 49 V C 2.369 178.367 176.094 -0.161 0.000 1.051 49 V CA 1.897 64.077 62.300 -0.199 0.000 1.036 49 V CB -0.965 30.789 31.823 -0.116 0.000 0.654 49 V HN 0.435 nan 8.190 nan 0.000 0.451 50 F N 2.127 121.813 119.950 -0.440 0.000 2.069 50 F HA -0.288 4.270 4.527 0.052 0.000 0.298 50 F C 2.758 178.266 175.800 -0.485 0.000 1.113 50 F CA 2.410 59.833 58.000 -0.961 0.000 1.214 50 F CB -0.608 37.827 39.000 -0.942 0.000 0.978 50 F HN 0.301 nan 8.300 nan 0.000 0.474 51 T N -1.127 113.169 114.554 -0.429 0.000 2.833 51 T HA -0.259 4.122 4.350 0.052 0.000 0.269 51 T C 1.927 176.400 174.700 -0.378 0.000 1.054 51 T CA 1.749 63.598 62.100 -0.419 0.000 1.135 51 T CB -0.686 68.116 68.868 -0.110 0.000 0.869 51 T HN 0.446 nan 8.240 nan 0.000 0.466 52 M N -0.306 119.093 119.600 -0.335 0.000 2.175 52 M HA 0.035 4.546 4.480 0.052 0.000 0.264 52 M C 2.286 178.463 176.300 -0.206 0.000 1.063 52 M CA 1.787 56.928 55.300 -0.265 0.000 1.119 52 M CB -0.524 31.906 32.600 -0.284 0.000 1.377 52 M HN 0.328 nan 8.290 nan 0.000 0.415 53 Y N 1.091 121.190 120.300 -0.334 0.000 2.181 53 Y HA -0.212 4.370 4.550 0.053 0.000 0.288 53 Y C 2.221 177.921 175.900 -0.333 0.000 1.146 53 Y CA 1.560 59.504 58.100 -0.261 0.000 1.164 53 Y CB -0.093 38.271 38.460 -0.160 0.000 0.982 53 Y HN 0.097 nan 8.280 nan 0.000 0.515 54 M N 0.120 119.358 119.600 -0.603 0.000 2.213 54 M HA -0.140 4.371 4.480 0.052 0.000 0.263 54 M C 1.758 177.792 176.300 -0.444 0.000 1.062 54 M CA 1.571 56.501 55.300 -0.618 0.000 1.105 54 M CB -0.965 31.224 32.600 -0.685 0.000 1.385 54 M HN 0.253 nan 8.290 nan 0.000 0.417 55 R N 0.720 121.005 120.500 -0.358 0.000 2.320 55 R HA 0.017 4.388 4.340 0.052 0.000 0.211 55 R C -0.085 176.077 176.300 -0.230 0.000 0.931 55 R CA -0.039 55.911 56.100 -0.251 0.000 1.071 55 R CB 0.135 30.322 30.300 -0.188 0.000 1.025 55 R HN 0.282 nan 8.270 nan 0.000 0.495 56 E N -0.473 119.548 120.200 -0.298 0.000 2.694 56 E HA -0.257 4.125 4.350 0.052 0.000 0.272 56 E C -0.097 176.411 176.600 -0.154 0.000 1.040 56 E CA 0.948 57.197 56.400 -0.251 0.000 0.809 56 E CB -1.605 27.970 29.700 -0.208 0.000 1.389 56 E HN 0.590 nan 8.360 nan 0.000 0.413 57 E N -0.085 120.034 120.200 -0.134 0.000 2.340 57 E HA 0.143 4.524 4.350 0.052 0.000 0.194 57 E C 1.412 177.985 176.600 -0.044 0.000 0.996 57 E CA 0.973 57.323 56.400 -0.084 0.000 0.869 57 E CB 0.337 29.982 29.700 -0.091 0.000 0.835 57 E HN 0.544 nan 8.360 nan 0.000 0.493 58 I N -1.144 119.418 120.570 -0.014 0.000 3.074 58 I HA 0.416 4.617 4.170 0.052 0.000 0.310 58 I C -0.928 175.266 176.117 0.129 0.000 1.153 58 I CA -1.537 59.791 61.300 0.047 0.000 0.993 58 I CB 1.895 39.930 38.000 0.059 0.000 1.237 58 I HN -0.216 nan 8.210 nan 0.000 0.443 59 N N 2.440 121.206 118.700 0.110 0.000 2.502 59 N HA 0.441 5.212 4.740 0.052 0.000 0.280 59 N C 0.248 175.808 175.510 0.083 0.000 1.223 59 N CA -0.956 52.171 53.050 0.129 0.000 0.966 59 N CB 1.053 39.562 38.487 0.038 0.000 1.203 59 N HN 0.823 nan 8.380 nan 0.000 0.565 60 L N -0.798 120.410 121.223 -0.025 0.000 2.141 60 L HA -0.119 4.252 4.340 0.052 0.000 0.209 60 L C 2.082 178.862 176.870 -0.149 0.000 1.094 60 L CA 1.221 55.912 54.840 -0.249 0.000 0.763 60 L CB -0.506 41.242 42.059 -0.519 0.000 0.908 60 L HN 0.617 nan 8.230 nan 0.000 0.437 61 Q N -0.309 119.436 119.800 -0.092 0.000 2.291 61 Q HA -0.176 4.195 4.340 0.052 0.000 0.205 61 Q C 1.160 177.173 176.000 0.022 0.000 0.970 61 Q CA 0.929 56.730 55.803 -0.002 0.000 0.876 61 Q CB -0.028 28.705 28.738 -0.009 0.000 0.935 61 Q HN 0.482 nan 8.270 nan 0.000 0.455 62 D N 0.671 121.078 120.400 0.013 0.000 2.378 62 D HA -0.062 4.609 4.640 0.052 0.000 0.227 62 D C 1.489 177.803 176.300 0.022 0.000 1.012 62 D CA 0.619 54.634 54.000 0.026 0.000 0.905 62 D CB 0.116 40.937 40.800 0.035 0.000 0.895 62 D HN 0.487 nan 8.370 nan 0.000 0.532 63 I N -2.807 117.760 120.570 -0.005 0.000 3.956 63 I HA 0.202 4.403 4.170 0.052 0.000 0.333 63 I C 1.289 177.389 176.117 -0.027 0.000 1.302 63 I CA -0.081 61.196 61.300 -0.039 0.000 1.122 63 I CB 0.155 38.045 38.000 -0.182 0.000 1.013 63 I HN -0.288 nan 8.210 nan 0.000 0.405 64 E N 1.693 121.898 120.200 0.008 0.000 2.152 64 E HA -0.155 4.226 4.350 0.052 0.000 0.192 64 E C 1.145 177.745 176.600 -0.000 0.000 0.983 64 E CA 1.169 57.567 56.400 -0.004 0.000 0.818 64 E CB 0.045 29.762 29.700 0.029 0.000 0.758 64 E HN 0.518 nan 8.360 nan 0.000 0.467 65 D N 0.879 121.290 120.400 0.018 0.000 2.097 65 D HA -0.149 4.522 4.640 0.052 0.000 0.195 65 D C 1.919 178.231 176.300 0.020 0.000 0.989 65 D CA 0.716 54.730 54.000 0.023 0.000 0.827 65 D CB -0.172 40.649 40.800 0.036 0.000 0.966 65 D HN 0.092 nan 8.370 nan 0.000 0.456 66 I N 0.778 121.372 120.570 0.040 0.000 2.315 66 I HA -0.207 3.994 4.170 0.052 0.000 0.248 66 I C 2.023 178.141 176.117 0.002 0.000 1.117 66 I CA 1.114 62.447 61.300 0.055 0.000 1.404 66 I CB -0.258 37.824 38.000 0.135 0.000 1.071 66 I HN -0.192 nan 8.210 nan 0.000 0.419 67 S N 0.413 116.094 115.700 -0.032 0.000 2.370 67 S HA -0.278 4.223 4.470 0.052 0.000 0.226 67 S C 2.057 176.599 174.600 -0.096 0.000 1.033 67 S CA 1.771 59.918 58.200 -0.087 0.000 1.011 67 S CB -0.418 62.716 63.200 -0.110 0.000 0.852 67 S HN 0.482 nan 8.310 nan 0.000 0.457 68 K N 1.387 121.756 120.400 -0.051 0.000 2.097 68 K HA -0.084 4.267 4.320 0.052 0.000 0.205 68 K C 2.241 178.807 176.600 -0.057 0.000 1.050 68 K CA 1.211 57.473 56.287 -0.041 0.000 0.938 68 K CB -0.117 32.377 32.500 -0.010 0.000 0.718 68 K HN 0.205 nan 8.250 nan 0.000 0.442 69 K N 0.845 121.216 120.400 -0.048 0.000 2.032 69 K HA -0.154 4.197 4.320 0.052 0.000 0.209 69 K C 2.009 178.547 176.600 -0.105 0.000 1.048 69 K CA 1.660 57.909 56.287 -0.063 0.000 0.927 69 K CB -0.134 32.346 32.500 -0.033 0.000 0.712 69 K HN 0.151 nan 8.250 nan 0.000 0.441 70 I N 1.028 121.537 120.570 -0.102 0.000 2.179 70 I HA -0.266 3.936 4.170 0.052 0.000 0.242 70 I C 2.537 178.549 176.117 -0.176 0.000 1.088 70 I CA 1.203 62.419 61.300 -0.140 0.000 1.357 70 I CB -0.390 37.511 38.000 -0.166 0.000 1.051 70 I HN 0.272 nan 8.210 nan 0.000 0.409 71 A N 0.212 122.932 122.820 -0.165 0.000 1.883 71 A HA -0.318 4.033 4.320 0.052 0.000 0.217 71 A C 2.245 179.823 177.584 -0.011 0.000 1.186 71 A CA 2.167 54.170 52.037 -0.057 0.000 0.624 71 A CB -0.716 18.271 19.000 -0.021 0.000 0.822 71 A HN 0.432 nan 8.150 nan 0.000 0.444 72 Q N 0.075 119.828 119.800 -0.077 0.000 2.096 72 Q HA -0.199 4.172 4.340 0.052 0.000 0.204 72 Q C 1.832 177.750 176.000 -0.135 0.000 0.982 72 Q CA 2.386 58.133 55.803 -0.094 0.000 0.850 72 Q CB -0.371 28.314 28.738 -0.088 0.000 0.901 72 Q HN 0.771 nan 8.270 nan 0.000 0.422 73 E N -0.772 119.278 120.200 -0.250 0.000 2.072 73 E HA -0.152 4.229 4.350 0.052 0.000 0.191 73 E C 2.084 178.598 176.600 -0.144 0.000 0.985 73 E CA 0.790 56.900 56.400 -0.484 0.000 0.801 73 E CB 0.005 29.293 29.700 -0.686 0.000 0.750 73 E HN 0.208 nan 8.360 nan 0.000 0.452 74 R N 0.368 120.842 120.500 -0.042 0.000 2.075 74 R HA -0.054 4.317 4.340 0.052 0.000 0.232 74 R C 2.205 178.594 176.300 0.149 0.000 1.126 74 R CA 0.964 57.103 56.100 0.066 0.000 0.963 74 R CB -0.605 29.706 30.300 0.018 0.000 0.858 74 R HN 0.295 nan 8.270 nan 0.000 0.435 75 M N 0.932 120.631 119.600 0.164 0.000 2.117 75 M HA -0.168 4.343 4.480 0.052 0.000 0.262 75 M C 0.927 177.214 176.300 -0.023 0.000 1.065 75 M CA 1.758 57.095 55.300 0.061 0.000 1.114 75 M CB -0.095 32.382 32.600 -0.207 0.000 1.361 75 M HN -0.057 nan 8.290 nan 0.000 0.408 76 D N 0.420 120.834 120.400 0.024 0.000 2.178 76 D HA -0.077 4.595 4.640 0.052 0.000 0.201 76 D C 1.816 178.202 176.300 0.143 0.000 0.980 76 D CA 1.470 55.529 54.000 0.098 0.000 0.842 76 D CB -0.207 40.741 40.800 0.247 0.000 0.948 76 D HN 0.444 nan 8.370 nan 0.000 0.472 77 A N 0.591 123.524 122.820 0.189 0.000 2.067 77 A HA -0.126 4.225 4.320 0.052 0.000 0.219 77 A C 0.913 178.547 177.584 0.082 0.000 1.158 77 A CA 0.729 52.870 52.037 0.173 0.000 0.661 77 A CB -0.349 18.780 19.000 0.216 0.000 0.801 77 A HN 0.246 nan 8.150 nan 0.000 0.452 78 K N -1.300 119.133 120.400 0.055 0.000 3.071 78 K HA -0.144 4.207 4.320 0.052 0.000 0.265 78 K C -0.067 176.532 176.600 -0.002 0.000 1.060 78 K CA 0.567 56.867 56.287 0.021 0.000 0.767 78 K CB -2.457 30.046 32.500 0.006 0.000 1.241 78 K HN 0.778 nan 8.250 nan 0.000 0.486 79 V N -2.219 117.704 119.914 0.015 0.000 2.850 79 V HA 0.434 4.586 4.120 0.052 0.000 0.315 79 V C 0.620 176.712 176.094 -0.003 0.000 1.064 79 V CA -1.235 61.045 62.300 -0.033 0.000 0.979 79 V CB 1.881 33.724 31.823 0.033 0.000 1.039 79 V HN 0.215 nan 8.190 nan 0.000 0.452 80 N N 1.470 120.161 118.700 -0.015 0.000 2.411 80 N HA -0.022 4.750 4.740 0.052 0.000 0.265 80 N C 0.617 176.113 175.510 -0.024 0.000 1.266 80 N CA 0.138 53.183 53.050 -0.009 0.000 0.889 80 N CB 0.741 39.234 38.487 0.009 0.000 1.069 80 N HN 0.901 nan 8.380 nan 0.000 0.476 81 I N 4.608 125.092 120.570 -0.144 0.000 2.756 81 I HA -0.121 4.080 4.170 0.052 0.000 0.262 81 I C 1.956 178.058 176.117 -0.026 0.000 1.225 81 I CA 0.957 62.103 61.300 -0.257 0.000 1.472 81 I CB -0.444 37.040 38.000 -0.860 0.000 1.094 81 I HN 0.669 nan 8.210 nan 0.000 0.454 82 A N -0.176 122.646 122.820 0.003 0.000 2.019 82 A HA -0.204 4.147 4.320 0.052 0.000 0.219 82 A C 1.887 179.533 177.584 0.103 0.000 1.164 82 A CA 1.849 53.922 52.037 0.060 0.000 0.644 82 A CB -0.761 18.263 19.000 0.039 0.000 0.805 82 A HN 0.449 nan 8.150 nan 0.000 0.449 83 D N -0.732 119.734 120.400 0.110 0.000 2.123 83 D HA -0.180 4.491 4.640 0.052 0.000 0.196 83 D C 1.516 177.930 176.300 0.189 0.000 0.992 83 D CA 1.511 55.594 54.000 0.138 0.000 0.833 83 D CB -0.503 40.389 40.800 0.153 0.000 0.954 83 D HN 0.557 nan 8.370 nan 0.000 0.455 84 F N 1.233 121.229 119.950 0.076 0.000 2.126 84 F HA -0.161 4.398 4.527 0.053 0.000 0.299 84 F C 2.004 177.874 175.800 0.116 0.000 1.096 84 F CA 1.215 59.270 58.000 0.092 0.000 1.255 84 F CB -0.326 38.694 39.000 0.033 0.000 0.997 84 F HN -0.087 nan 8.300 nan 0.000 0.479 85 I N -0.838 119.607 120.570 -0.210 0.000 2.179 85 I HA -0.309 3.892 4.170 0.052 0.000 0.242 85 I C 2.323 178.350 176.117 -0.151 0.000 1.088 85 I CA 1.722 62.860 61.300 -0.270 0.000 1.357 85 I CB -0.778 37.209 38.000 -0.021 0.000 1.051 85 I HN 0.245 nan 8.210 nan 0.000 0.409 86 Y N 2.381 122.612 120.300 -0.114 0.000 2.128 86 Y HA -0.302 4.279 4.550 0.052 0.000 0.284 86 Y C 2.443 178.306 175.900 -0.062 0.000 1.154 86 Y CA 1.893 59.949 58.100 -0.073 0.000 1.149 86 Y CB -0.302 38.130 38.460 -0.046 0.000 0.976 86 Y HN 0.192 nan 8.280 nan 0.000 0.505 87 N N -0.763 117.978 118.700 0.069 0.000 2.188 87 N HA -0.141 4.630 4.740 0.052 0.000 0.184 87 N C 1.773 177.384 175.510 0.169 0.000 1.018 87 N CA 1.865 54.971 53.050 0.093 0.000 0.858 87 N CB -0.795 37.787 38.487 0.158 0.000 0.989 87 N HN 0.372 nan 8.380 nan 0.000 0.426 88 T N 1.647 116.160 114.554 -0.069 0.000 2.746 88 T HA -0.051 4.330 4.350 0.052 0.000 0.267 88 T C 1.540 176.146 174.700 -0.156 0.000 1.039 88 T CA 0.981 63.023 62.100 -0.097 0.000 1.142 88 T CB -0.183 68.467 68.868 -0.362 0.000 0.866 88 T HN 0.240 nan 8.240 nan 0.000 0.444 89 N N 0.978 119.542 118.700 -0.227 0.000 2.188 89 N HA -0.062 4.709 4.740 0.052 0.000 0.184 89 N C 1.924 177.265 175.510 -0.282 0.000 1.018 89 N CA 0.744 53.626 53.050 -0.279 0.000 0.858 89 N CB -0.245 38.090 38.487 -0.253 0.000 0.989 89 N HN 0.372 nan 8.380 nan 0.000 0.426 90 E N 0.365 120.414 120.200 -0.252 0.000 2.077 90 E HA -0.065 4.316 4.350 0.052 0.000 0.193 90 E C 2.028 178.639 176.600 0.019 0.000 0.989 90 E CA 0.950 57.271 56.400 -0.132 0.000 0.800 90 E CB -0.644 28.983 29.700 -0.122 0.000 0.746 90 E HN 0.408 nan 8.360 nan 0.000 0.452 91 G N 1.638 110.479 108.800 0.069 0.000 2.421 91 G HA2 -0.316 3.675 3.960 0.052 0.000 0.216 91 G HA3 -0.316 3.675 3.960 0.052 0.000 0.216 91 G C 1.621 176.266 174.900 -0.424 0.000 1.171 91 G CA 1.060 46.022 45.100 -0.230 0.000 0.775 91 G HN 0.251 nan 8.290 nan 0.000 0.543 92 K N 0.545 120.538 120.400 -0.680 0.000 2.057 92 K HA -0.099 4.252 4.320 0.052 0.000 0.207 92 K C 2.424 178.726 176.600 -0.497 0.000 1.049 92 K CA 1.523 57.213 56.287 -0.994 0.000 0.931 92 K CB -0.215 31.543 32.500 -1.237 0.000 0.714 92 K HN 0.281 nan 8.250 nan 0.000 0.440 93 K N 0.764 120.976 120.400 -0.314 0.000 2.103 93 K HA -0.193 4.159 4.320 0.052 0.000 0.207 93 K C 1.696 178.233 176.600 -0.104 0.000 1.048 93 K CA 1.925 58.115 56.287 -0.161 0.000 0.930 93 K CB 0.070 32.502 32.500 -0.114 0.000 0.716 93 K HN 0.247 nan 8.250 nan 0.000 0.444 94 E N 0.258 120.395 120.200 -0.104 0.000 2.107 94 E HA -0.121 4.260 4.350 0.052 0.000 0.191 94 E C 1.990 178.530 176.600 -0.100 0.000 0.982 94 E CA 1.018 57.408 56.400 -0.017 0.000 0.809 94 E CB 0.006 29.746 29.700 0.067 0.000 0.756 94 E HN 0.302 nan 8.360 nan 0.000 0.459 95 I N 0.871 121.284 120.570 -0.262 0.000 2.226 95 I HA -0.284 3.917 4.170 0.052 0.000 0.245 95 I C 2.211 178.174 176.117 -0.257 0.000 1.100 95 I CA 1.050 62.150 61.300 -0.334 0.000 1.374 95 I CB -0.120 37.587 38.000 -0.488 0.000 1.057 95 I HN 0.121 nan 8.210 nan 0.000 0.413 96 L N 0.205 121.278 121.223 -0.249 0.000 2.093 96 L HA -0.211 4.160 4.340 0.052 0.000 0.208 96 L C 2.132 178.863 176.870 -0.231 0.000 1.085 96 L CA 1.631 56.282 54.840 -0.314 0.000 0.755 96 L CB -0.744 41.202 42.059 -0.188 0.000 0.904 96 L HN 0.325 nan 8.230 nan 0.000 0.435 97 N N -0.927 117.779 118.700 0.010 0.000 2.061 97 N HA -0.198 4.573 4.740 0.052 0.000 0.193 97 N C 1.612 177.181 175.510 0.099 0.000 1.030 97 N CA 1.868 55.008 53.050 0.151 0.000 0.856 97 N CB -0.116 38.454 38.487 0.137 0.000 1.023 97 N HN 0.294 nan 8.380 nan 0.000 0.424 98 T N 1.527 116.102 114.554 0.035 0.000 2.746 98 T HA -0.119 4.262 4.350 0.052 0.000 0.267 98 T C 1.910 176.545 174.700 -0.108 0.000 1.039 98 T CA 0.683 62.803 62.100 0.033 0.000 1.142 98 T CB -0.365 68.513 68.868 0.016 0.000 0.866 98 T HN 0.144 nan 8.240 nan 0.000 0.444 99 L N 0.789 121.879 121.223 -0.222 0.000 2.012 99 L HA -0.018 4.354 4.340 0.052 0.000 0.210 99 L C 1.944 178.680 176.870 -0.223 0.000 1.073 99 L CA 1.766 56.428 54.840 -0.297 0.000 0.748 99 L CB -0.959 40.820 42.059 -0.468 0.000 0.891 99 L HN 0.284 nan 8.230 nan 0.000 0.431 100 F N -1.013 118.925 119.950 -0.019 0.000 2.365 100 F HA -0.118 4.440 4.527 0.052 0.000 0.300 100 F C 2.101 177.896 175.800 -0.007 0.000 1.090 100 F CA 0.404 58.399 58.000 -0.008 0.000 1.408 100 F CB -0.285 38.714 39.000 -0.002 0.000 1.060 100 F HN 0.059 nan 8.300 nan 0.000 0.534 101 L N -0.097 121.203 121.223 0.128 0.000 2.465 101 L HA -0.124 4.247 4.340 0.052 0.000 0.224 101 L C 1.673 178.551 176.870 0.014 0.000 1.145 101 L CA 0.553 55.437 54.840 0.074 0.000 0.834 101 L CB -0.411 41.692 42.059 0.073 0.000 0.944 101 L HN 0.257 nan 8.230 nan 0.000 0.451 102 L N -0.569 120.638 121.223 -0.026 0.000 2.599 102 L HA 0.030 4.401 4.340 0.052 0.000 0.230 102 L C 0.115 177.023 176.870 0.062 0.000 1.141 102 L CA 0.037 54.868 54.840 -0.015 0.000 0.877 102 L CB -0.782 41.251 42.059 -0.043 0.000 1.009 102 L HN 0.361 nan 8.230 nan 0.000 0.447 103 N N -0.465 118.286 118.700 0.085 0.000 2.688 103 N HA -0.139 4.632 4.740 0.052 0.000 0.258 103 N C -2.288 173.285 175.510 0.106 0.000 1.016 103 N CA -0.230 52.880 53.050 0.100 0.000 0.747 103 N CB -1.021 37.513 38.487 0.079 0.000 0.895 103 N HN 0.321 nan 8.380 nan 0.000 0.543 104 P HA 0.040 nan 4.420 nan 0.000 0.272 104 P C 0.431 177.789 177.300 0.097 0.000 1.223 104 P CA -0.077 63.080 63.100 0.094 0.000 0.784 104 P CB 0.590 32.336 31.700 0.078 0.000 0.923 105 T N -1.916 112.684 114.554 0.077 0.000 2.766 105 T HA 0.220 4.601 4.350 0.052 0.000 0.295 105 T C 1.820 176.558 174.700 0.063 0.000 1.024 105 T CA 0.093 62.231 62.100 0.064 0.000 1.018 105 T CB 0.029 68.929 68.868 0.053 0.000 1.002 105 T HN 0.481 nan 8.240 nan 0.000 0.532 106 G N 0.143 108.973 108.800 0.051 0.000 2.469 106 G HA2 -0.296 3.695 3.960 0.052 0.000 0.219 106 G HA3 -0.296 3.695 3.960 0.052 0.000 0.219 106 G C 1.458 176.383 174.900 0.042 0.000 1.150 106 G CA 1.226 46.355 45.100 0.049 0.000 0.763 106 G HN 0.773 nan 8.290 nan 0.000 0.561 107 Q N 0.531 120.349 119.800 0.030 0.000 2.079 107 Q HA -0.031 4.341 4.340 0.052 0.000 0.200 107 Q C 2.370 178.378 176.000 0.013 0.000 0.974 107 Q CA 1.983 57.797 55.803 0.018 0.000 0.840 107 Q CB -0.368 28.377 28.738 0.011 0.000 0.898 107 Q HN 0.656 nan 8.270 nan 0.000 0.430 108 E N -0.945 119.264 120.200 0.016 0.000 2.077 108 E HA -0.173 4.208 4.350 0.052 0.000 0.193 108 E C 2.182 178.787 176.600 0.008 0.000 0.989 108 E CA 1.159 57.560 56.400 0.001 0.000 0.800 108 E CB -0.192 29.509 29.700 0.003 0.000 0.746 108 E HN 0.406 nan 8.360 nan 0.000 0.452 109 C N 1.068 120.393 119.300 0.042 0.000 2.393 109 C HA -0.182 4.309 4.460 0.052 0.000 0.276 109 C C 2.612 177.629 174.990 0.045 0.000 1.215 109 C CA 1.053 60.110 59.018 0.064 0.000 1.743 109 C CB -0.697 27.125 27.740 0.137 0.000 2.044 109 C HN 0.442 nan 8.230 nan 0.000 0.464 110 K N 0.581 121.005 120.400 0.040 0.000 2.009 110 K HA -0.174 4.177 4.320 0.052 0.000 0.210 110 K C 1.857 178.468 176.600 0.018 0.000 1.049 110 K CA 1.977 58.283 56.287 0.032 0.000 0.929 110 K CB -0.275 32.239 32.500 0.024 0.000 0.714 110 K HN 0.323 nan 8.250 nan 0.000 0.440 111 V N 0.702 120.617 119.914 0.002 0.000 2.295 111 V HA -0.219 3.932 4.120 0.052 0.000 0.246 111 V C 2.339 178.423 176.094 -0.017 0.000 1.049 111 V CA 1.647 63.939 62.300 -0.014 0.000 1.024 111 V CB -0.098 31.706 31.823 -0.032 0.000 0.648 111 V HN 0.210 nan 8.190 nan 0.000 0.447 112 V N -0.413 119.488 119.914 -0.022 0.000 2.407 112 V HA -0.151 4.000 4.120 0.052 0.000 0.245 112 V C 2.148 178.249 176.094 0.012 0.000 1.041 112 V CA 1.755 64.038 62.300 -0.028 0.000 1.040 112 V CB -0.399 31.390 31.823 -0.055 0.000 0.671 112 V HN 0.412 nan 8.190 nan 0.000 0.455 113 I N 0.059 120.636 120.570 0.011 0.000 2.226 113 I HA -0.239 3.962 4.170 0.052 0.000 0.245 113 I C 2.556 178.721 176.117 0.080 0.000 1.100 113 I CA 1.591 62.913 61.300 0.038 0.000 1.374 113 I CB -0.412 37.613 38.000 0.042 0.000 1.057 113 I HN 0.382 nan 8.210 nan 0.000 0.413 114 E N 0.320 120.560 120.200 0.066 0.000 2.118 114 E HA -0.316 4.065 4.350 0.052 0.000 0.195 114 E C 2.158 178.829 176.600 0.118 0.000 0.992 114 E CA 1.291 57.738 56.400 0.077 0.000 0.804 114 E CB -0.106 29.623 29.700 0.049 0.000 0.741 114 E HN 0.512 nan 8.360 nan 0.000 0.458 115 Q N 0.536 120.406 119.800 0.116 0.000 2.083 115 Q HA -0.127 4.244 4.340 0.052 0.000 0.198 115 Q C 2.177 178.383 176.000 0.344 0.000 0.969 115 Q CA 0.893 56.811 55.803 0.191 0.000 0.838 115 Q CB 0.063 28.832 28.738 0.051 0.000 0.900 115 Q HN 0.274 nan 8.270 nan 0.000 0.436 116 I N 1.260 122.014 120.570 0.307 0.000 2.208 116 I HA -0.320 3.881 4.170 0.052 0.000 0.245 116 I C 1.824 178.225 176.117 0.473 0.000 1.097 116 I CA 0.928 62.509 61.300 0.469 0.000 1.363 116 I CB -0.402 37.797 38.000 0.332 0.000 1.051 116 I HN 0.271 nan 8.210 nan 0.000 0.413 117 N N 0.984 119.860 118.700 0.294 0.000 2.120 117 N HA -0.141 4.630 4.740 0.052 0.000 0.188 117 N C 1.957 177.607 175.510 0.234 0.000 1.024 117 N CA 1.297 54.491 53.050 0.241 0.000 0.852 117 N CB -0.496 38.079 38.487 0.145 0.000 1.003 117 N HN 0.320 nan 8.380 nan 0.000 0.424 118 L N -0.482 120.870 121.223 0.216 0.000 2.042 118 L HA -0.162 4.209 4.340 0.052 0.000 0.210 118 L C 2.206 179.123 176.870 0.079 0.000 1.076 118 L CA 1.044 55.971 54.840 0.143 0.000 0.749 118 L CB -0.417 41.745 42.059 0.172 0.000 0.893 118 L HN 0.078 nan 8.230 nan 0.000 0.432 119 F N 0.069 119.977 119.950 -0.071 0.000 2.084 119 F HA -0.239 4.320 4.527 0.053 0.000 0.296 119 F C 2.148 177.811 175.800 -0.228 0.000 1.111 119 F CA 1.583 59.379 58.000 -0.340 0.000 1.224 119 F CB -0.268 38.527 39.000 -0.342 0.000 0.991 119 F HN -0.142 nan 8.300 nan 0.000 0.471 120 F N 0.836 120.915 119.950 0.215 0.000 2.206 120 F HA -0.131 4.427 4.527 0.052 0.000 0.298 120 F C 2.231 178.035 175.800 0.008 0.000 1.090 120 F CA 1.366 59.413 58.000 0.078 0.000 1.323 120 F CB -0.846 38.213 39.000 0.098 0.000 1.028 120 F HN -0.043 nan 8.300 nan 0.000 0.492 121 D N -1.097 119.422 120.400 0.199 0.000 2.104 121 D HA -0.227 4.444 4.640 0.052 0.000 0.194 121 D C 2.036 178.406 176.300 0.118 0.000 0.994 121 D CA 1.623 55.706 54.000 0.137 0.000 0.830 121 D CB -0.520 40.345 40.800 0.108 0.000 0.959 121 D HN 0.282 nan 8.370 nan 0.000 0.452 122 H N -0.328 118.706 119.070 -0.059 0.000 2.395 122 H HA -0.000 4.587 4.556 0.052 0.000 0.299 122 H C 1.904 177.181 175.328 -0.085 0.000 1.070 122 H CA 0.756 56.759 56.048 -0.074 0.000 1.356 122 H CB -0.271 29.374 29.762 -0.196 0.000 1.401 122 H HN 0.026 nan 8.280 nan 0.000 0.524 123 L N 0.127 121.212 121.223 -0.229 0.000 2.012 123 L HA -0.120 4.251 4.340 0.052 0.000 0.210 123 L C 2.050 178.952 176.870 0.053 0.000 1.073 123 L CA 1.674 56.393 54.840 -0.202 0.000 0.748 123 L CB -0.674 41.212 42.059 -0.289 0.000 0.891 123 L HN 0.381 nan 8.230 nan 0.000 0.431 124 I N -1.871 118.783 120.570 0.140 0.000 2.202 124 I HA -0.299 3.902 4.170 0.052 0.000 0.242 124 I C 2.386 178.613 176.117 0.183 0.000 1.091 124 I CA 1.469 62.930 61.300 0.269 0.000 1.368 124 I CB -0.491 37.615 38.000 0.176 0.000 1.058 124 I HN 0.361 nan 8.210 nan 0.000 0.410 125 Y N 1.586 121.883 120.300 -0.006 0.000 2.114 125 Y HA -0.324 4.258 4.550 0.053 0.000 0.282 125 Y C 2.721 178.574 175.900 -0.078 0.000 1.165 125 Y CA 2.029 60.103 58.100 -0.044 0.000 1.148 125 Y CB -0.432 37.970 38.460 -0.097 0.000 0.972 125 Y HN 0.041 nan 8.280 nan 0.000 0.504 126 S N -0.619 114.883 115.700 -0.329 0.000 2.368 126 S HA -0.174 4.327 4.470 0.052 0.000 0.224 126 S C 1.899 176.380 174.600 -0.197 0.000 1.029 126 S CA 1.682 59.647 58.200 -0.392 0.000 0.988 126 S CB -0.593 62.362 63.200 -0.408 0.000 0.838 126 S HN 0.607 nan 8.310 nan 0.000 0.462 127 T N 2.639 117.102 114.554 -0.151 0.000 2.777 127 T HA 0.040 4.421 4.350 0.052 0.000 0.266 127 T C 1.714 176.334 174.700 -0.134 0.000 1.040 127 T CA 0.816 62.792 62.100 -0.206 0.000 1.141 127 T CB -0.220 68.355 68.868 -0.489 0.000 0.868 127 T HN 0.209 nan 8.240 nan 0.000 0.444 128 I N 0.534 121.066 120.570 -0.063 0.000 2.252 128 I HA -0.089 4.112 4.170 0.052 0.000 0.245 128 I C 2.141 178.274 176.117 0.026 0.000 1.102 128 I CA 1.160 62.464 61.300 0.007 0.000 1.385 128 I CB -1.288 36.734 38.000 0.036 0.000 1.064 128 I HN 0.280 nan 8.210 nan 0.000 0.414 129 Y N 1.967 122.110 120.300 -0.263 0.000 2.081 129 Y HA -0.308 4.276 4.550 0.055 0.000 0.280 129 Y C 2.878 178.734 175.900 -0.073 0.000 1.163 129 Y CA 2.353 60.289 58.100 -0.273 0.000 1.135 129 Y CB -0.270 37.836 38.460 -0.590 0.000 0.970 129 Y HN 0.049 nan 8.280 nan 0.000 0.498 130 S N -0.575 115.151 115.700 0.044 0.000 2.368 130 S HA -0.245 4.256 4.470 0.052 0.000 0.225 130 S C 1.716 176.291 174.600 -0.042 0.000 1.030 130 S CA 1.388 59.582 58.200 -0.011 0.000 0.999 130 S CB -0.862 62.351 63.200 0.021 0.000 0.844 130 S HN 0.692 nan 8.310 nan 0.000 0.459 131 Y N 0.889 121.122 120.300 -0.112 0.000 2.128 131 Y HA -0.266 4.317 4.550 0.056 0.000 0.284 131 Y C 2.222 178.073 175.900 -0.082 0.000 1.154 131 Y CA 1.816 59.855 58.100 -0.103 0.000 1.149 131 Y CB -0.628 37.774 38.460 -0.096 0.000 0.976 131 Y HN 0.339 nan 8.280 nan 0.000 0.505 132 Y N 1.160 121.441 120.300 -0.033 0.000 2.128 132 Y HA -0.268 4.314 4.550 0.055 0.000 0.284 132 Y C 2.260 178.029 175.900 -0.220 0.000 1.154 132 Y CA 2.239 60.271 58.100 -0.113 0.000 1.149 132 Y CB -0.323 38.064 38.460 -0.122 0.000 0.976 132 Y HN -0.057 nan 8.280 nan 0.000 0.505 133 K N 0.286 120.567 120.400 -0.199 0.000 2.057 133 K HA -0.119 4.232 4.320 0.052 0.000 0.206 133 K C 2.176 178.620 176.600 -0.259 0.000 1.050 133 K CA 1.503 57.634 56.287 -0.260 0.000 0.935 133 K CB -0.671 31.680 32.500 -0.248 0.000 0.715 133 K HN 0.429 nan 8.250 nan 0.000 0.439 134 L N 0.723 121.797 121.223 -0.248 0.000 2.056 134 L HA -0.161 4.210 4.340 0.052 0.000 0.207 134 L C 2.503 179.231 176.870 -0.238 0.000 1.078 134 L CA 1.060 55.773 54.840 -0.212 0.000 0.749 134 L CB -0.349 41.580 42.059 -0.216 0.000 0.901 134 L HN 0.046 nan 8.230 nan 0.000 0.433 135 K N 0.794 120.946 120.400 -0.414 0.000 2.097 135 K HA -0.204 4.147 4.320 0.052 0.000 0.205 135 K C 2.077 178.550 176.600 -0.212 0.000 1.050 135 K CA 1.455 57.525 56.287 -0.362 0.000 0.938 135 K CB -0.070 32.123 32.500 -0.513 0.000 0.718 135 K HN 0.021 nan 8.250 nan 0.000 0.442 136 K N 0.149 120.341 120.400 -0.346 0.000 2.057 136 K HA -0.194 4.157 4.320 0.052 0.000 0.207 136 K C 1.940 178.469 176.600 -0.119 0.000 1.049 136 K CA 1.768 57.878 56.287 -0.296 0.000 0.931 136 K CB -0.128 32.108 32.500 -0.441 0.000 0.714 136 K HN 0.092 nan 8.250 nan 0.000 0.440 137 E N -0.261 119.880 120.200 -0.098 0.000 2.106 137 E HA -0.203 4.179 4.350 0.052 0.000 0.192 137 E C 1.727 178.348 176.600 0.034 0.000 0.984 137 E CA 1.242 57.625 56.400 -0.029 0.000 0.806 137 E CB -0.364 29.310 29.700 -0.044 0.000 0.750 137 E HN 0.441 nan 8.360 nan 0.000 0.458 138 Y N 0.315 120.588 120.300 -0.044 0.000 2.200 138 Y HA -0.105 4.479 4.550 0.057 0.000 0.290 138 Y C 1.910 177.913 175.900 0.172 0.000 1.137 138 Y CA 1.925 60.080 58.100 0.091 0.000 1.163 138 Y CB -0.108 38.415 38.460 0.105 0.000 0.988 138 Y HN 0.049 nan 8.280 nan 0.000 0.518 139 I N -0.694 120.006 120.570 0.216 0.000 2.226 139 I HA -0.346 3.855 4.170 0.052 0.000 0.245 139 I C 2.603 178.788 176.117 0.113 0.000 1.100 139 I CA 1.748 63.140 61.300 0.154 0.000 1.374 139 I CB -0.699 37.305 38.000 0.007 0.000 1.057 139 I HN 0.370 nan 8.210 nan 0.000 0.413 140 H N 0.569 119.611 119.070 -0.046 0.000 2.387 140 H HA -0.128 4.422 4.556 -0.009 0.000 0.299 140 H C 2.363 177.599 175.328 -0.153 0.000 1.090 140 H CA 1.785 57.785 56.048 -0.080 0.000 1.332 140 H CB 0.384 30.090 29.762 -0.093 0.000 1.386 140 H HN 0.229 nan 8.280 nan 0.000 0.516 141 S N -0.534 114.989 115.700 -0.295 0.000 2.368 141 S HA -0.111 4.390 4.470 0.052 0.000 0.224 141 S C 1.498 175.695 174.600 -0.671 0.000 1.029 141 S CA 1.173 59.004 58.200 -0.614 0.000 0.988 141 S CB -0.169 62.430 63.200 -1.002 0.000 0.838 141 S HN 0.538 nan 8.310 nan 0.000 0.462 142 Y N -1.631 118.521 120.300 -0.248 0.000 2.430 142 Y HA 0.368 4.954 4.550 0.061 0.000 0.248 142 Y C -0.034 175.608 175.900 -0.430 0.000 1.108 142 Y CA -0.533 57.332 58.100 -0.391 0.000 1.264 142 Y CB 0.462 38.532 38.460 -0.649 0.000 1.172 142 Y HN 0.122 nan 8.280 nan 0.000 0.520 143 Y N 1.067 121.314 120.300 -0.089 0.000 2.562 143 Y HA 0.396 4.971 4.550 0.042 0.000 0.343 143 Y C -0.191 175.667 175.900 -0.071 0.000 1.025 143 Y CA -1.805 56.263 58.100 -0.053 0.000 1.082 143 Y CB 1.507 39.954 38.460 -0.023 0.000 1.264 143 Y HN -0.066 nan 8.280 nan 0.000 0.478 144 E N 1.082 121.366 120.200 0.140 0.000 2.367 144 E HA 0.479 4.860 4.350 0.052 0.000 0.273 144 E C -1.704 174.957 176.600 0.101 0.000 0.903 144 E CA -0.937 55.505 56.400 0.070 0.000 0.764 144 E CB 2.077 31.789 29.700 0.019 0.000 1.252 144 E HN 0.548 nan 8.360 nan 0.000 0.446 145 L N 2.394 123.666 121.223 0.082 0.000 2.490 145 L HA 0.116 4.487 4.340 0.052 0.000 0.274 145 L C 0.543 177.486 176.870 0.122 0.000 1.201 145 L CA 0.011 54.914 54.840 0.106 0.000 0.869 145 L CB 0.275 42.396 42.059 0.103 0.000 1.123 145 L HN 0.504 nan 8.230 nan 0.000 0.484 146 K N 3.266 123.771 120.400 0.176 0.000 2.485 146 K HA -0.079 4.272 4.320 0.052 0.000 0.277 146 K C 0.955 177.616 176.600 0.101 0.000 0.990 146 K CA -0.005 56.374 56.287 0.153 0.000 0.994 146 K CB 0.623 33.259 32.500 0.226 0.000 0.906 146 K HN 0.465 nan 8.250 nan 0.000 0.488 147 K N 3.271 123.686 120.400 0.026 0.000 2.074 147 K HA -0.270 4.081 4.320 0.052 0.000 0.209 147 K C 1.800 178.355 176.600 -0.074 0.000 1.048 147 K CA 1.876 58.156 56.287 -0.012 0.000 0.926 147 K CB 0.006 32.492 32.500 -0.023 0.000 0.713 147 K HN 0.485 nan 8.250 nan 0.000 0.444 148 K N -0.263 120.023 120.400 -0.190 0.000 2.173 148 K HA -0.193 4.158 4.320 0.052 0.000 0.207 148 K C 1.112 177.414 176.600 -0.496 0.000 1.046 148 K CA 1.760 57.800 56.287 -0.410 0.000 0.929 148 K CB -0.123 31.985 32.500 -0.653 0.000 0.720 148 K HN 0.302 nan 8.250 nan 0.000 0.453 149 Y N 0.506 120.812 120.300 0.010 0.000 2.458 149 Y HA 0.138 4.715 4.550 0.045 0.000 0.256 149 Y C 0.469 176.376 175.900 0.010 0.000 1.159 149 Y CA -0.636 57.470 58.100 0.011 0.000 1.261 149 Y CB 0.020 38.487 38.460 0.012 0.000 1.119 149 Y HN 0.201 nan 8.280 nan 0.000 0.524 150 N N 0.000 118.756 118.700 0.093 0.000 1.763 150 N HA 0.000 4.771 4.740 0.052 0.000 0.220 150 N CA 0.000 53.090 53.050 0.067 0.000 0.885 150 N CB 0.000 38.522 38.487 0.058 0.000 1.341 150 N HN 0.000 nan 8.380 nan 0.000 0.667