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 2c0j_1_B DATA FIRST_RESID 2 DATA SEQUENCE ADTVLFEFLH TEMVAELWXX XXXXXXXXXK MSLSVLEGMG FRVGQALGER DATA SEQUENCE LPRETLAFRE ELDVLKFLCK DLWVAVFQKQ MDSLRTNHQG TYVLQDNSFP DATA SEQUENCE LLLXXXXGLQ YLEEAPKFLA FTCGLLRGAL YTLGIESVVT ASVAALPVCK DATA SEQUENCE FQVVIPKS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.566 177.584 -0.030 0.000 1.274 2 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 3 D N 0.709 121.097 120.400 -0.020 0.000 2.414 3 D HA 0.203 4.841 4.640 -0.004 0.000 0.242 3 D C 1.224 177.491 176.300 -0.055 0.000 1.129 3 D CA 0.765 54.746 54.000 -0.032 0.000 0.885 3 D CB 1.223 42.013 40.800 -0.017 0.000 1.198 3 D HN 0.486 nan 8.370 nan 0.000 0.437 4 T N 2.546 117.058 114.554 -0.070 0.000 2.653 4 T HA -0.210 4.137 4.350 -0.004 0.000 0.268 4 T C 1.913 176.533 174.700 -0.133 0.000 1.035 4 T CA 2.207 64.257 62.100 -0.083 0.000 1.154 4 T CB -0.342 68.479 68.868 -0.078 0.000 0.862 4 T HN 0.585 nan 8.240 nan 0.000 0.441 5 V N 0.484 120.262 119.914 -0.228 0.000 2.469 5 V HA -0.124 3.994 4.120 -0.004 0.000 0.251 5 V C 2.293 177.937 176.094 -0.751 0.000 1.064 5 V CA 1.474 63.443 62.300 -0.552 0.000 1.066 5 V CB -1.249 30.230 31.823 -0.573 0.000 0.667 5 V HN 0.469 nan 8.190 nan 0.000 0.461 6 L N -1.080 119.967 121.223 -0.293 0.000 2.013 6 L HA -0.152 4.186 4.340 -0.004 0.000 0.212 6 L C 2.539 179.389 176.870 -0.033 0.000 1.073 6 L CA 2.495 57.292 54.840 -0.071 0.000 0.753 6 L CB -0.773 41.308 42.059 0.037 0.000 0.890 6 L HN 0.473 nan 8.230 nan 0.000 0.432 7 F N 1.132 120.980 119.950 -0.170 0.000 2.095 7 F HA -0.270 4.255 4.527 -0.004 0.000 0.298 7 F C 2.660 178.394 175.800 -0.111 0.000 1.104 7 F CA 2.018 59.938 58.000 -0.135 0.000 1.232 7 F CB -0.422 38.480 39.000 -0.163 0.000 0.987 7 F HN 0.100 nan 8.300 nan 0.000 0.475 8 E N 0.318 120.288 120.200 -0.384 0.000 2.085 8 E HA -0.240 4.107 4.350 -0.004 0.000 0.194 8 E C 2.481 178.988 176.600 -0.155 0.000 0.994 8 E CA 1.720 57.885 56.400 -0.393 0.000 0.801 8 E CB -0.741 28.758 29.700 -0.335 0.000 0.743 8 E HN 0.570 nan 8.360 nan 0.000 0.453 9 F N 0.238 120.122 119.950 -0.110 0.000 2.102 9 F HA -0.232 4.292 4.527 -0.005 0.000 0.298 9 F C 2.582 178.314 175.800 -0.113 0.000 1.105 9 F CA 0.436 58.386 58.000 -0.084 0.000 1.239 9 F CB -0.258 38.709 39.000 -0.054 0.000 0.991 9 F HN 0.132 nan 8.300 nan 0.000 0.474 10 L N -0.007 121.250 121.223 0.056 0.000 2.017 10 L HA -0.257 4.080 4.340 -0.004 0.000 0.208 10 L C 2.502 179.273 176.870 -0.166 0.000 1.073 10 L CA 1.924 56.735 54.840 -0.049 0.000 0.745 10 L CB -1.236 40.802 42.059 -0.035 0.000 0.894 10 L HN 0.185 nan 8.230 nan 0.000 0.432 11 H N -1.151 117.675 119.070 -0.408 0.000 2.387 11 H HA -0.139 4.414 4.556 -0.004 0.000 0.299 11 H C 1.742 176.922 175.328 -0.248 0.000 1.090 11 H CA 1.920 57.677 56.048 -0.484 0.000 1.332 11 H CB 0.171 29.460 29.762 -0.788 0.000 1.386 11 H HN 0.389 nan 8.280 nan 0.000 0.516 12 T N 1.164 115.663 114.554 -0.091 0.000 2.746 12 T HA -0.105 4.243 4.350 -0.004 0.000 0.267 12 T C 1.817 176.448 174.700 -0.116 0.000 1.039 12 T CA 1.277 63.379 62.100 0.004 0.000 1.142 12 T CB 0.003 68.958 68.868 0.145 0.000 0.866 12 T HN 0.359 nan 8.240 nan 0.000 0.444 13 E N 0.937 121.068 120.200 -0.116 0.000 2.106 13 E HA 0.030 4.378 4.350 -0.004 0.000 0.192 13 E C 2.151 178.624 176.600 -0.212 0.000 0.984 13 E CA 0.820 57.137 56.400 -0.139 0.000 0.806 13 E CB -0.385 29.252 29.700 -0.106 0.000 0.750 13 E HN 0.535 nan 8.360 nan 0.000 0.458 14 M N 0.032 119.472 119.600 -0.266 0.000 2.117 14 M HA -0.140 4.338 4.480 -0.004 0.000 0.262 14 M C 2.434 178.543 176.300 -0.319 0.000 1.065 14 M CA 1.017 56.144 55.300 -0.288 0.000 1.114 14 M CB -0.273 32.136 32.600 -0.319 0.000 1.361 14 M HN -0.003 nan 8.290 nan 0.000 0.408 15 V N 0.167 119.814 119.914 -0.445 0.000 2.343 15 V HA -0.230 3.888 4.120 -0.004 0.000 0.247 15 V C 2.344 178.270 176.094 -0.279 0.000 1.051 15 V CA 2.161 64.196 62.300 -0.443 0.000 1.036 15 V CB -0.566 30.753 31.823 -0.839 0.000 0.654 15 V HN 0.465 nan 8.190 nan 0.000 0.451 16 A N -0.632 122.038 122.820 -0.250 0.000 1.858 16 A HA -0.214 4.103 4.320 -0.004 0.000 0.216 16 A C 2.047 179.461 177.584 -0.285 0.000 1.190 16 A CA 2.073 54.014 52.037 -0.159 0.000 0.617 16 A CB -0.649 18.281 19.000 -0.116 0.000 0.827 16 A HN 0.596 nan 8.150 nan 0.000 0.443 17 E N -0.023 119.954 120.200 -0.372 0.000 2.028 17 E HA 0.012 4.359 4.350 -0.004 0.000 0.190 17 E C 1.513 177.584 176.600 -0.882 0.000 0.984 17 E CA 0.781 56.817 56.400 -0.606 0.000 0.800 17 E CB -0.279 29.180 29.700 -0.401 0.000 0.758 17 E HN 0.553 nan 8.360 nan 0.000 0.448 18 L N 1.796 122.761 121.223 -0.430 0.000 2.682 18 L HA 0.113 4.451 4.340 -0.004 0.000 0.240 18 L C 0.545 177.599 176.870 0.306 0.000 1.178 18 L CA -0.599 54.141 54.840 -0.167 0.000 0.970 18 L CB -1.059 40.969 42.059 -0.052 0.000 1.179 18 L HN 0.243 nan 8.230 nan 0.000 0.435 32 M N 0.663 120.261 119.600 -0.003 0.000 2.447 32 M HA 0.018 4.496 4.480 -0.004 0.000 0.264 32 M C 1.426 177.750 176.300 0.040 0.000 1.095 32 M CA 1.225 56.531 55.300 0.011 0.000 1.125 32 M CB 0.204 32.803 32.600 -0.002 0.000 1.389 32 M HN 0.032 nan 8.290 nan 0.000 0.459 33 S N 0.832 116.558 115.700 0.042 0.000 2.371 33 S HA -0.008 4.460 4.470 -0.004 0.000 0.224 33 S C 1.784 176.446 174.600 0.102 0.000 1.029 33 S CA 0.937 59.199 58.200 0.103 0.000 0.978 33 S CB -0.243 63.025 63.200 0.113 0.000 0.833 33 S HN 0.409 nan 8.310 nan 0.000 0.466 34 L N 1.199 122.468 121.223 0.076 0.000 2.083 34 L HA -0.086 4.251 4.340 -0.004 0.000 0.209 34 L C 2.733 179.655 176.870 0.088 0.000 1.083 34 L CA 1.164 56.056 54.840 0.086 0.000 0.752 34 L CB -0.627 41.475 42.059 0.072 0.000 0.899 34 L HN 0.348 nan 8.230 nan 0.000 0.433 35 S N -0.342 115.395 115.700 0.063 0.000 2.383 35 S HA -0.155 4.313 4.470 -0.004 0.000 0.229 35 S C 1.965 176.603 174.600 0.063 0.000 1.030 35 S CA 1.342 59.570 58.200 0.047 0.000 1.002 35 S CB -0.114 63.101 63.200 0.025 0.000 0.829 35 S HN 0.185 nan 8.310 nan 0.000 0.467 36 V N 1.821 121.784 119.914 0.083 0.000 2.307 36 V HA -0.106 4.012 4.120 -0.004 0.000 0.245 36 V C 2.432 178.609 176.094 0.139 0.000 1.045 36 V CA 1.847 64.208 62.300 0.101 0.000 1.024 36 V CB -0.643 31.247 31.823 0.112 0.000 0.651 36 V HN 0.472 nan 8.190 nan 0.000 0.449 37 L N -0.205 121.113 121.223 0.160 0.000 2.012 37 L HA -0.190 4.148 4.340 -0.004 0.000 0.210 37 L C 2.759 179.792 176.870 0.271 0.000 1.073 37 L CA 1.807 56.794 54.840 0.245 0.000 0.748 37 L CB -0.654 41.533 42.059 0.214 0.000 0.891 37 L HN 0.358 nan 8.230 nan 0.000 0.431 38 E N 0.527 120.833 120.200 0.176 0.000 2.077 38 E HA -0.180 4.168 4.350 -0.004 0.000 0.193 38 E C 2.085 178.737 176.600 0.087 0.000 0.989 38 E CA 1.449 57.921 56.400 0.121 0.000 0.800 38 E CB -0.180 29.575 29.700 0.092 0.000 0.746 38 E HN 0.455 nan 8.360 nan 0.000 0.452 39 G N 0.816 109.668 108.800 0.087 0.000 2.418 39 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.217 39 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.217 39 G C 1.776 176.763 174.900 0.145 0.000 1.158 39 G CA 1.091 46.243 45.100 0.087 0.000 0.771 39 G HN 0.233 nan 8.290 nan 0.000 0.545 40 M N 0.716 120.412 119.600 0.161 0.000 2.099 40 M HA 0.045 4.522 4.480 -0.004 0.000 0.262 40 M C 2.874 179.201 176.300 0.045 0.000 1.067 40 M CA 1.425 56.849 55.300 0.207 0.000 1.124 40 M CB -0.496 32.327 32.600 0.372 0.000 1.353 40 M HN 0.259 nan 8.290 nan 0.000 0.410 41 G N -0.234 108.377 108.800 -0.315 0.000 2.450 41 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.220 41 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.220 41 G C 1.344 176.023 174.900 -0.368 0.000 1.130 41 G CA 0.467 44.923 45.100 -1.074 0.000 0.760 41 G HN 0.384 nan 8.290 nan 0.000 0.557 42 F N 1.660 121.468 119.950 -0.236 0.000 2.134 42 F HA 0.017 4.541 4.527 -0.004 0.000 0.299 42 F C 2.818 178.549 175.800 -0.115 0.000 1.097 42 F CA 1.381 59.295 58.000 -0.145 0.000 1.264 42 F CB -0.074 38.858 39.000 -0.112 0.000 1.001 42 F HN 0.017 nan 8.300 nan 0.000 0.479 43 R N -0.436 120.001 120.500 -0.105 0.000 2.092 43 R HA -0.081 4.256 4.340 -0.004 0.000 0.231 43 R C 2.123 178.328 176.300 -0.159 0.000 1.119 43 R CA 1.463 57.467 56.100 -0.161 0.000 0.970 43 R CB -0.778 29.520 30.300 -0.003 0.000 0.864 43 R HN 0.247 nan 8.270 nan 0.000 0.440 44 V N 0.436 120.283 119.914 -0.112 0.000 2.427 44 V HA -0.129 3.989 4.120 -0.004 0.000 0.248 44 V C 2.409 178.413 176.094 -0.150 0.000 1.051 44 V CA 2.069 64.321 62.300 -0.079 0.000 1.048 44 V CB -0.844 31.000 31.823 0.035 0.000 0.666 44 V HN 0.516 nan 8.190 nan 0.000 0.456 45 G N -1.222 107.447 108.800 -0.218 0.000 2.418 45 G HA2 -0.265 3.692 3.960 -0.004 0.000 0.217 45 G HA3 -0.265 3.692 3.960 -0.004 0.000 0.217 45 G C 1.504 176.290 174.900 -0.189 0.000 1.158 45 G CA 0.721 45.705 45.100 -0.192 0.000 0.771 45 G HN 0.510 nan 8.290 nan 0.000 0.545 46 Q N 0.072 119.698 119.800 -0.291 0.000 2.030 46 Q HA -0.089 4.249 4.340 -0.004 0.000 0.204 46 Q C 3.060 178.987 176.000 -0.121 0.000 0.986 46 Q CA 1.451 57.118 55.803 -0.228 0.000 0.843 46 Q CB -0.292 28.255 28.738 -0.319 0.000 0.904 46 Q HN 0.479 nan 8.270 nan 0.000 0.420 47 A N 0.658 123.409 122.820 -0.115 0.000 1.902 47 A HA -0.164 4.154 4.320 -0.004 0.000 0.217 47 A C 2.064 179.607 177.584 -0.069 0.000 1.181 47 A CA 1.105 53.097 52.037 -0.075 0.000 0.623 47 A CB -0.679 18.283 19.000 -0.064 0.000 0.818 47 A HN 0.292 nan 8.150 nan 0.000 0.443 48 L N -0.756 120.415 121.223 -0.086 0.000 2.017 48 L HA -0.128 4.209 4.340 -0.004 0.000 0.208 48 L C 2.878 179.721 176.870 -0.045 0.000 1.073 48 L CA 1.158 55.947 54.840 -0.085 0.000 0.745 48 L CB -0.876 41.109 42.059 -0.122 0.000 0.894 48 L HN 0.490 nan 8.230 nan 0.000 0.432 49 G N -0.630 108.154 108.800 -0.027 0.000 2.440 49 G HA2 -0.326 3.632 3.960 -0.004 0.000 0.218 49 G HA3 -0.326 3.632 3.960 -0.004 0.000 0.218 49 G C 1.433 176.348 174.900 0.026 0.000 1.154 49 G CA 0.867 45.987 45.100 0.033 0.000 0.767 49 G HN 0.448 nan 8.290 nan 0.000 0.552 50 E N 0.224 120.416 120.200 -0.013 0.000 2.171 50 E HA -0.171 4.176 4.350 -0.004 0.000 0.197 50 E C 2.436 179.031 176.600 -0.009 0.000 0.997 50 E CA 0.828 57.217 56.400 -0.018 0.000 0.810 50 E CB -0.019 29.663 29.700 -0.030 0.000 0.738 50 E HN 0.417 nan 8.360 nan 0.000 0.467 51 R N -0.459 120.035 120.500 -0.011 0.000 2.317 51 R HA 0.232 4.570 4.340 -0.004 0.000 0.208 51 R C 0.335 176.639 176.300 0.006 0.000 0.914 51 R CA -0.208 55.885 56.100 -0.012 0.000 1.060 51 R CB 0.353 30.633 30.300 -0.034 0.000 1.015 51 R HN 0.098 nan 8.270 nan 0.000 0.498 52 L N 1.878 123.129 121.223 0.046 0.000 2.439 52 L HA 0.293 4.631 4.340 -0.004 0.000 0.259 52 L C -1.643 175.333 176.870 0.176 0.000 1.129 52 L CA -2.289 52.611 54.840 0.100 0.000 0.803 52 L CB 0.553 42.706 42.059 0.156 0.000 1.161 52 L HN -0.171 nan 8.230 nan 0.000 0.462 53 P HA 0.038 nan 4.420 nan 0.000 0.237 53 P C 0.284 177.696 177.300 0.186 0.000 1.701 53 P CA 0.156 63.376 63.100 0.200 0.000 0.955 53 P CB -0.110 31.694 31.700 0.175 0.000 1.937 54 R N 1.033 121.574 120.500 0.069 0.000 2.119 54 R HA -0.217 4.121 4.340 -0.004 0.000 0.246 54 R C 1.704 177.894 176.300 -0.183 0.000 1.146 54 R CA 1.824 57.836 56.100 -0.148 0.000 0.962 54 R CB -0.485 29.748 30.300 -0.111 0.000 0.863 54 R HN 0.343 nan 8.270 nan 0.000 0.442 55 E N 0.036 120.177 120.200 -0.099 0.000 2.097 55 E HA -0.204 4.143 4.350 -0.004 0.000 0.196 55 E C 2.026 178.559 176.600 -0.112 0.000 1.000 55 E CA 2.013 58.349 56.400 -0.106 0.000 0.804 55 E CB -0.779 28.885 29.700 -0.060 0.000 0.740 55 E HN 0.518 nan 8.360 nan 0.000 0.454 56 T N -0.742 113.774 114.554 -0.064 0.000 2.946 56 T HA -0.134 4.214 4.350 -0.004 0.000 0.271 56 T C 1.608 176.256 174.700 -0.086 0.000 1.104 56 T CA 0.903 62.983 62.100 -0.032 0.000 1.114 56 T CB -0.296 68.605 68.868 0.055 0.000 0.867 56 T HN 0.126 nan 8.240 nan 0.000 0.513 57 L N 0.664 121.765 121.223 -0.202 0.000 2.591 57 L HA 0.389 4.727 4.340 -0.004 0.000 0.228 57 L C 1.657 178.408 176.870 -0.198 0.000 1.133 57 L CA -0.375 54.326 54.840 -0.232 0.000 0.880 57 L CB -0.618 41.197 42.059 -0.407 0.000 1.033 57 L HN 0.321 nan 8.230 nan 0.000 0.450 58 A N -0.161 122.519 122.820 -0.234 0.000 2.546 58 A HA 0.150 4.467 4.320 -0.004 0.000 0.243 58 A C 0.518 177.930 177.584 -0.287 0.000 1.063 58 A CA 0.081 51.873 52.037 -0.408 0.000 0.757 58 A CB -0.585 18.077 19.000 -0.565 0.000 0.991 58 A HN 0.496 nan 8.150 nan 0.000 0.503 59 F N -0.551 119.372 119.950 -0.044 0.000 2.953 59 F HA -0.205 4.320 4.527 -0.004 0.000 0.292 59 F C 1.057 176.842 175.800 -0.026 0.000 0.747 59 F CA 0.642 58.624 58.000 -0.030 0.000 1.222 59 F CB -0.904 38.082 39.000 -0.022 0.000 1.457 59 F HN 0.597 nan 8.300 nan 0.000 0.383 60 R N 1.421 121.969 120.500 0.080 0.000 2.598 60 R HA 0.451 4.789 4.340 -0.004 0.000 0.279 60 R C 0.351 176.672 176.300 0.034 0.000 0.984 60 R CA -0.684 55.444 56.100 0.048 0.000 0.999 60 R CB 0.876 31.175 30.300 -0.001 0.000 1.114 60 R HN 0.283 nan 8.270 nan 0.000 0.493 61 E N 1.253 121.479 120.200 0.044 0.000 2.373 61 E HA -0.027 4.321 4.350 -0.004 0.000 0.263 61 E C 0.827 177.452 176.600 0.041 0.000 1.073 61 E CA -0.107 56.322 56.400 0.049 0.000 0.894 61 E CB 0.967 30.706 29.700 0.065 0.000 1.008 61 E HN 0.519 nan 8.360 nan 0.000 0.420 62 E N 2.444 122.676 120.200 0.054 0.000 2.164 62 E HA -0.289 4.058 4.350 -0.004 0.000 0.206 62 E C 1.728 178.338 176.600 0.017 0.000 1.032 62 E CA 1.459 57.886 56.400 0.045 0.000 0.832 62 E CB -0.030 29.742 29.700 0.121 0.000 0.742 62 E HN 0.547 nan 8.360 nan 0.000 0.460 63 L N 0.758 122.037 121.223 0.092 0.000 2.043 63 L HA -0.254 4.084 4.340 -0.004 0.000 0.212 63 L C 2.274 179.154 176.870 0.016 0.000 1.075 63 L CA 1.481 56.373 54.840 0.087 0.000 0.752 63 L CB -0.564 41.594 42.059 0.165 0.000 0.891 63 L HN 0.176 nan 8.230 nan 0.000 0.432 64 D N -0.312 120.105 120.400 0.028 0.000 2.178 64 D HA -0.113 4.524 4.640 -0.004 0.000 0.202 64 D C 2.331 178.647 176.300 0.026 0.000 0.974 64 D CA 1.077 55.097 54.000 0.034 0.000 0.841 64 D CB 0.056 40.878 40.800 0.035 0.000 0.953 64 D HN 0.178 nan 8.370 nan 0.000 0.478 65 V N 1.036 120.928 119.914 -0.035 0.000 2.343 65 V HA -0.218 3.899 4.120 -0.004 0.000 0.247 65 V C 2.563 178.651 176.094 -0.011 0.000 1.051 65 V CA 1.109 63.372 62.300 -0.061 0.000 1.036 65 V CB -0.389 31.368 31.823 -0.109 0.000 0.654 65 V HN 0.112 nan 8.190 nan 0.000 0.451 66 L N -0.528 120.617 121.223 -0.130 0.000 2.201 66 L HA -0.117 4.221 4.340 -0.004 0.000 0.212 66 L C 2.414 179.238 176.870 -0.077 0.000 1.105 66 L CA 1.664 56.386 54.840 -0.198 0.000 0.775 66 L CB -0.549 41.183 42.059 -0.545 0.000 0.913 66 L HN 0.241 nan 8.230 nan 0.000 0.440 67 K N -1.237 119.155 120.400 -0.013 0.000 2.155 67 K HA -0.151 4.166 4.320 -0.004 0.000 0.203 67 K C 2.054 178.698 176.600 0.073 0.000 1.052 67 K CA 1.144 57.445 56.287 0.023 0.000 0.948 67 K CB -0.236 32.291 32.500 0.045 0.000 0.728 67 K HN 0.095 nan 8.250 nan 0.000 0.448 68 F N 1.938 121.863 119.950 -0.043 0.000 2.126 68 F HA -0.193 4.332 4.527 -0.004 0.000 0.299 68 F C 1.729 177.525 175.800 -0.007 0.000 1.096 68 F CA 1.392 59.379 58.000 -0.023 0.000 1.255 68 F CB -0.080 38.901 39.000 -0.031 0.000 0.997 68 F HN -0.107 nan 8.300 nan 0.000 0.479 69 L N -1.174 120.152 121.223 0.172 0.000 2.056 69 L HA -0.274 4.064 4.340 -0.004 0.000 0.207 69 L C 2.573 179.468 176.870 0.042 0.000 1.078 69 L CA 1.209 56.109 54.840 0.100 0.000 0.749 69 L CB -1.120 40.984 42.059 0.075 0.000 0.901 69 L HN 0.233 nan 8.230 nan 0.000 0.433 70 C N -0.305 118.970 119.300 -0.042 0.000 2.435 70 C HA -0.113 4.345 4.460 -0.004 0.000 0.279 70 C C 2.672 177.647 174.990 -0.025 0.000 1.321 70 C CA 0.854 59.800 59.018 -0.121 0.000 1.752 70 C CB -0.634 27.026 27.740 -0.134 0.000 1.959 70 C HN 0.448 nan 8.230 nan 0.000 0.500 71 K N 0.458 120.842 120.400 -0.027 0.000 2.290 71 K HA 0.060 4.378 4.320 -0.004 0.000 0.225 71 K C 1.517 178.065 176.600 -0.087 0.000 1.060 71 K CA 0.731 57.000 56.287 -0.030 0.000 0.903 71 K CB -0.306 32.163 32.500 -0.053 0.000 1.158 71 K HN 0.122 nan 8.250 nan 0.000 0.460 72 D N 1.477 121.703 120.400 -0.290 0.000 2.116 72 D HA -0.206 4.432 4.640 -0.004 0.000 0.193 72 D C 1.730 177.854 176.300 -0.294 0.000 0.998 72 D CA 1.186 54.916 54.000 -0.450 0.000 0.836 72 D CB -0.052 40.065 40.800 -1.139 0.000 0.951 72 D HN -0.012 nan 8.370 nan 0.000 0.449 73 L N -0.726 120.369 121.223 -0.214 0.000 2.044 73 L HA -0.000 4.337 4.340 -0.004 0.000 0.205 73 L C 1.868 178.765 176.870 0.045 0.000 1.075 73 L CA 1.476 56.281 54.840 -0.059 0.000 0.747 73 L CB -0.534 41.554 42.059 0.049 0.000 0.903 73 L HN 0.274 nan 8.230 nan 0.000 0.435 74 W N -0.611 120.644 121.300 -0.073 0.000 2.363 74 W HA -0.175 4.482 4.660 -0.005 0.000 0.296 74 W C 2.218 178.752 176.519 0.025 0.000 1.212 74 W CA 1.617 58.993 57.345 0.051 0.000 1.260 74 W CB 0.159 29.683 29.460 0.106 0.000 1.131 74 W HN 0.034 nan 8.180 nan 0.000 0.530 75 V N 0.869 120.868 119.914 0.141 0.000 2.270 75 V HA -0.294 3.823 4.120 -0.004 0.000 0.245 75 V C 2.559 178.604 176.094 -0.082 0.000 1.043 75 V CA 2.209 64.530 62.300 0.035 0.000 1.014 75 V CB -1.543 30.283 31.823 0.006 0.000 0.645 75 V HN 0.180 nan 8.190 nan 0.000 0.447 76 A N -0.300 122.442 122.820 -0.130 0.000 1.917 76 A HA -0.180 4.138 4.320 -0.004 0.000 0.219 76 A C 2.322 179.719 177.584 -0.311 0.000 1.182 76 A CA 2.426 54.348 52.037 -0.191 0.000 0.633 76 A CB -0.600 18.289 19.000 -0.184 0.000 0.819 76 A HN 0.381 nan 8.150 nan 0.000 0.448 77 V N -2.694 116.948 119.914 -0.454 0.000 2.500 77 V HA 0.007 4.124 4.120 -0.004 0.000 0.243 77 V C 1.559 177.051 176.094 -1.005 0.000 1.039 77 V CA 1.378 63.164 62.300 -0.856 0.000 1.053 77 V CB -0.604 30.500 31.823 -1.200 0.000 0.695 77 V HN 0.569 nan 8.190 nan 0.000 0.463 78 F N -0.947 118.771 119.950 -0.387 0.000 2.683 78 F HA 0.345 4.869 4.527 -0.004 0.000 0.306 78 F C 0.923 176.622 175.800 -0.168 0.000 1.102 78 F CA -0.462 57.340 58.000 -0.328 0.000 1.244 78 F CB 0.273 38.960 39.000 -0.522 0.000 1.029 78 F HN 0.014 nan 8.300 nan 0.000 0.545 79 Q N 1.108 120.898 119.800 -0.017 0.000 2.461 79 Q HA -0.249 4.089 4.340 -0.004 0.000 0.273 79 Q C -0.564 175.478 176.000 0.070 0.000 1.163 79 Q CA 1.170 56.978 55.803 0.009 0.000 0.929 79 Q CB -1.788 26.944 28.738 -0.010 0.000 1.334 79 Q HN 0.729 nan 8.270 nan 0.000 0.499 80 K N -2.011 118.476 120.400 0.144 0.000 2.587 80 K HA 0.508 4.825 4.320 -0.004 0.000 0.276 80 K C -0.848 175.951 176.600 0.332 0.000 0.956 80 K CA -1.237 55.171 56.287 0.202 0.000 0.857 80 K CB 1.277 33.903 32.500 0.210 0.000 1.431 80 K HN 0.092 nan 8.250 nan 0.000 0.420 81 Q N 1.496 121.436 119.800 0.233 0.000 2.256 81 Q HA 0.386 4.723 4.340 -0.004 0.000 0.232 81 Q C -0.270 175.811 176.000 0.135 0.000 0.965 81 Q CA -1.035 54.887 55.803 0.199 0.000 0.908 81 Q CB 0.871 29.657 28.738 0.080 0.000 1.209 81 Q HN 0.599 nan 8.270 nan 0.000 0.489 82 M N 1.876 121.416 119.600 -0.100 0.000 2.252 82 M HA -0.034 4.444 4.480 -0.004 0.000 0.333 82 M C -0.016 176.229 176.300 -0.092 0.000 1.111 82 M CA 0.651 55.779 55.300 -0.287 0.000 1.140 82 M CB 0.523 32.866 32.600 -0.429 0.000 1.538 82 M HN 0.753 nan 8.290 nan 0.000 0.448 83 D N 0.619 120.985 120.400 -0.056 0.000 2.277 83 D HA 0.030 4.668 4.640 -0.004 0.000 0.208 83 D C -0.140 176.147 176.300 -0.022 0.000 0.962 83 D CA 1.032 55.027 54.000 -0.009 0.000 0.865 83 D CB 0.193 41.006 40.800 0.021 0.000 0.939 83 D HN 0.629 nan 8.370 nan 0.000 0.510 84 S N -0.343 115.328 115.700 -0.048 0.000 2.558 84 S HA 0.466 4.933 4.470 -0.004 0.000 0.277 84 S C -1.644 172.928 174.600 -0.048 0.000 1.143 84 S CA -1.085 57.094 58.200 -0.035 0.000 0.865 84 S CB 1.868 65.057 63.200 -0.017 0.000 1.102 84 S HN -0.000 nan 8.310 nan 0.000 0.454 85 L N 1.790 122.997 121.223 -0.027 0.000 2.409 85 L HA 0.789 5.126 4.340 -0.004 0.000 0.272 85 L C -0.732 176.145 176.870 0.012 0.000 0.980 85 L CA -0.209 54.624 54.840 -0.011 0.000 0.826 85 L CB 1.727 43.777 42.059 -0.014 0.000 1.268 85 L HN 0.936 nan 8.230 nan 0.000 0.407 86 R N 2.190 122.702 120.500 0.020 0.000 2.854 86 R HA 0.870 5.207 4.340 -0.004 0.000 0.271 86 R C -1.063 175.220 176.300 -0.028 0.000 0.996 86 R CA -0.808 55.286 56.100 -0.009 0.000 0.961 86 R CB 2.301 32.587 30.300 -0.023 0.000 1.182 86 R HN 0.678 nan 8.270 nan 0.000 0.479 87 T N -0.214 114.248 114.554 -0.154 0.000 2.853 87 T HA 0.186 4.534 4.350 -0.004 0.000 0.311 87 T C -0.801 173.675 174.700 -0.373 0.000 1.307 87 T CA -0.784 61.098 62.100 -0.363 0.000 1.019 87 T CB 1.013 69.541 68.868 -0.567 0.000 1.264 87 T HN 0.777 nan 8.240 nan 0.000 0.497 88 N N 1.472 119.948 118.700 -0.374 0.000 2.214 88 N HA 0.116 4.853 4.740 -0.004 0.000 0.214 88 N C 0.492 175.924 175.510 -0.129 0.000 1.132 88 N CA -0.058 52.871 53.050 -0.201 0.000 0.856 88 N CB -0.454 37.950 38.487 -0.138 0.000 1.020 88 N HN 0.766 nan 8.380 nan 0.000 0.509 89 H N -0.218 118.729 119.070 -0.204 0.000 2.971 89 H HA -0.168 4.385 4.556 -0.004 0.000 0.281 89 H C -0.500 174.755 175.328 -0.122 0.000 1.131 89 H CA 1.381 57.340 56.048 -0.147 0.000 1.166 89 H CB -1.462 28.260 29.762 -0.067 0.000 1.311 89 H HN 0.630 nan 8.280 nan 0.000 0.349 90 Q N -0.504 119.247 119.800 -0.082 0.000 2.182 90 Q HA 0.363 4.700 4.340 -0.004 0.000 0.270 90 Q C 1.454 177.408 176.000 -0.077 0.000 0.861 90 Q CA 0.346 56.119 55.803 -0.050 0.000 1.098 90 Q CB 1.229 29.945 28.738 -0.038 0.000 1.188 90 Q HN 0.579 nan 8.270 nan 0.000 0.464 91 G N 0.492 109.210 108.800 -0.137 0.000 2.213 91 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.236 91 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.236 91 G C 0.378 175.207 174.900 -0.118 0.000 0.991 91 G CA 0.145 45.211 45.100 -0.057 0.000 0.629 91 G HN 0.317 nan 8.290 nan 0.000 0.517 92 T N 0.945 115.318 114.554 -0.302 0.000 2.795 92 T HA 0.670 5.018 4.350 -0.004 0.000 0.282 92 T C -0.923 173.518 174.700 -0.431 0.000 0.980 92 T CA -0.029 61.946 62.100 -0.208 0.000 1.012 92 T CB 1.207 70.008 68.868 -0.112 0.000 0.936 92 T HN 0.275 nan 8.240 nan 0.000 0.457 93 Y N 0.574 120.862 120.300 -0.020 0.000 2.512 93 Y HA 0.617 5.164 4.550 -0.004 0.000 0.348 93 Y C -0.393 175.494 175.900 -0.021 0.000 0.990 93 Y CA -1.269 56.811 58.100 -0.034 0.000 1.033 93 Y CB 1.635 40.077 38.460 -0.030 0.000 1.259 93 Y HN 0.261 nan 8.280 nan 0.000 0.461 94 V N 4.447 124.436 119.914 0.125 0.000 2.376 94 V HA 0.384 4.501 4.120 -0.004 0.000 0.287 94 V C -0.620 175.497 176.094 0.037 0.000 1.015 94 V CA -0.820 61.517 62.300 0.061 0.000 0.834 94 V CB 1.142 32.973 31.823 0.013 0.000 1.001 94 V HN 0.543 nan 8.190 nan 0.000 0.428 95 L N 4.648 125.891 121.223 0.035 0.000 2.275 95 L HA 0.624 4.961 4.340 -0.004 0.000 0.288 95 L C -0.150 176.710 176.870 -0.016 0.000 1.046 95 L CA -0.261 54.554 54.840 -0.042 0.000 0.805 95 L CB 1.351 43.319 42.059 -0.150 0.000 1.193 95 L HN 0.645 nan 8.230 nan 0.000 0.426 96 Q N 2.711 122.475 119.800 -0.061 0.000 2.333 96 Q HA 0.216 4.554 4.340 -0.004 0.000 0.268 96 Q C -1.389 174.599 176.000 -0.020 0.000 1.007 96 Q CA -0.599 55.188 55.803 -0.026 0.000 0.810 96 Q CB 2.230 30.954 28.738 -0.022 0.000 1.264 96 Q HN 0.518 nan 8.270 nan 0.000 0.452 97 D N 3.227 123.671 120.400 0.072 0.000 2.392 97 D HA 0.144 4.782 4.640 -0.004 0.000 0.228 97 D C 0.079 176.472 176.300 0.154 0.000 1.074 97 D CA -0.272 53.834 54.000 0.176 0.000 0.838 97 D CB 1.026 42.099 40.800 0.456 0.000 1.067 97 D HN 0.578 nan 8.370 nan 0.000 0.511 98 N N 1.463 120.230 118.700 0.111 0.000 2.453 98 N HA -0.113 4.625 4.740 -0.004 0.000 0.183 98 N C 0.232 175.802 175.510 0.099 0.000 1.041 98 N CA 0.485 53.585 53.050 0.083 0.000 0.900 98 N CB 0.271 38.793 38.487 0.058 0.000 0.961 98 N HN 0.200 nan 8.380 nan 0.000 0.443 99 S N 0.170 115.953 115.700 0.139 0.000 2.440 99 S HA 0.195 4.663 4.470 -0.004 0.000 0.142 99 S C -1.004 173.691 174.600 0.157 0.000 1.578 99 S CA -0.719 57.552 58.200 0.119 0.000 1.260 99 S CB -0.769 62.473 63.200 0.070 0.000 1.407 99 S HN 0.089 nan 8.310 nan 0.000 0.392 100 F N 3.898 123.869 119.950 0.035 0.000 2.590 100 F HA 0.306 4.830 4.527 -0.005 0.000 0.389 100 F C -1.636 174.115 175.800 -0.082 0.000 1.049 100 F CA -1.310 56.685 58.000 -0.008 0.000 1.199 100 F CB 0.911 39.963 39.000 0.086 0.000 1.058 100 F HN 0.340 nan 8.300 nan 0.000 0.556 101 P HA -0.206 nan 4.420 nan 0.000 0.216 101 P C 1.638 178.624 177.300 -0.523 0.000 1.153 101 P CA 1.609 64.387 63.100 -0.536 0.000 0.858 101 P CB 0.079 31.502 31.700 -0.461 0.000 0.789 102 L N -1.547 119.150 121.223 -0.877 0.000 2.622 102 L HA -0.028 4.310 4.340 -0.004 0.000 0.233 102 L C 1.577 178.382 176.870 -0.108 0.000 1.156 102 L CA 0.449 55.054 54.840 -0.393 0.000 0.866 102 L CB -0.623 41.207 42.059 -0.381 0.000 0.980 102 L HN 0.038 nan 8.230 nan 0.000 0.448 103 L N 1.304 122.433 121.223 -0.156 0.000 2.728 103 L HA 0.129 4.466 4.340 -0.004 0.000 0.235 103 L C 0.873 177.608 176.870 -0.225 0.000 1.197 103 L CA -0.531 54.211 54.840 -0.163 0.000 0.992 103 L CB -0.404 41.655 42.059 -0.000 0.000 1.263 103 L HN 0.253 nan 8.230 nan 0.000 0.484 110 L N 1.068 122.285 121.223 -0.010 0.000 2.349 110 L HA -0.163 4.175 4.340 -0.004 0.000 0.220 110 L C 3.150 179.977 176.870 -0.072 0.000 1.130 110 L CA 1.548 56.376 54.840 -0.021 0.000 0.791 110 L CB -0.060 41.986 42.059 -0.023 0.000 0.918 110 L HN 0.764 nan 8.230 nan 0.000 0.444 111 Q N -0.244 119.443 119.800 -0.188 0.000 2.291 111 Q HA -0.211 4.126 4.340 -0.004 0.000 0.205 111 Q C 1.288 177.063 176.000 -0.375 0.000 0.970 111 Q CA 1.652 57.255 55.803 -0.332 0.000 0.876 111 Q CB -0.554 27.873 28.738 -0.519 0.000 0.935 111 Q HN 0.572 nan 8.270 nan 0.000 0.455 112 Y N 0.346 120.656 120.300 0.017 0.000 2.457 112 Y HA 0.228 4.777 4.550 -0.003 0.000 0.263 112 Y C 2.039 177.958 175.900 0.032 0.000 1.164 112 Y CA -0.430 57.684 58.100 0.025 0.000 1.274 112 Y CB 0.347 38.803 38.460 -0.006 0.000 1.097 112 Y HN -0.046 nan 8.280 nan 0.000 0.523 113 L N 0.299 121.592 121.223 0.117 0.000 2.079 113 L HA -0.253 4.084 4.340 -0.004 0.000 0.210 113 L C 2.391 179.317 176.870 0.093 0.000 1.081 113 L CA 1.768 56.660 54.840 0.088 0.000 0.752 113 L CB -0.187 41.898 42.059 0.044 0.000 0.896 113 L HN 0.346 nan 8.230 nan 0.000 0.433 114 E N -0.197 120.057 120.200 0.089 0.000 2.285 114 E HA -0.197 4.150 4.350 -0.004 0.000 0.194 114 E C 1.784 178.467 176.600 0.139 0.000 0.997 114 E CA 0.530 56.984 56.400 0.089 0.000 0.845 114 E CB 0.333 30.068 29.700 0.059 0.000 0.782 114 E HN 0.318 nan 8.360 nan 0.000 0.491 115 E N -0.019 120.304 120.200 0.205 0.000 2.230 115 E HA 0.056 4.404 4.350 -0.004 0.000 0.192 115 E C 1.642 178.464 176.600 0.371 0.000 0.987 115 E CA 0.774 57.350 56.400 0.294 0.000 0.841 115 E CB -0.026 29.913 29.700 0.399 0.000 0.783 115 E HN 0.343 nan 8.360 nan 0.000 0.481 116 A N 1.464 124.456 122.820 0.287 0.000 1.958 116 A HA -0.159 4.158 4.320 -0.004 0.000 0.221 116 A C -0.370 177.406 177.584 0.320 0.000 1.178 116 A CA 1.488 53.697 52.037 0.288 0.000 0.642 116 A CB -1.570 17.520 19.000 0.150 0.000 0.816 116 A HN 0.202 nan 8.150 nan 0.000 0.453 117 P HA -0.179 nan 4.420 nan 0.000 0.216 117 P C 1.123 178.542 177.300 0.198 0.000 1.150 117 P CA 1.580 64.778 63.100 0.163 0.000 0.843 117 P CB -0.077 31.689 31.700 0.109 0.000 0.787 118 K N -1.597 118.924 120.400 0.201 0.000 2.147 118 K HA -0.083 4.234 4.320 -0.004 0.000 0.205 118 K C 1.482 178.094 176.600 0.021 0.000 1.049 118 K CA 1.226 57.553 56.287 0.067 0.000 0.936 118 K CB -0.520 31.946 32.500 -0.057 0.000 0.722 118 K HN 0.198 nan 8.250 nan 0.000 0.446 119 F N 0.480 120.567 119.950 0.229 0.000 2.811 119 F HA 0.084 4.608 4.527 -0.006 0.000 0.301 119 F C 1.516 177.626 175.800 0.516 0.000 1.151 119 F CA 0.506 58.733 58.000 0.378 0.000 1.412 119 F CB 0.079 39.270 39.000 0.318 0.000 1.113 119 F HN -0.094 nan 8.300 nan 0.000 0.579 120 L N -1.563 119.967 121.223 0.512 0.000 2.609 120 L HA 0.275 4.612 4.340 -0.004 0.000 0.230 120 L C 2.423 179.567 176.870 0.456 0.000 1.087 120 L CA 0.442 55.564 54.840 0.470 0.000 0.874 120 L CB -0.605 41.568 42.059 0.190 0.000 1.114 120 L HN 0.063 nan 8.230 nan 0.000 0.488 121 A N 1.017 124.059 122.820 0.370 0.000 1.865 121 A HA -0.290 4.028 4.320 -0.004 0.000 0.217 121 A C 2.122 179.930 177.584 0.373 0.000 1.191 121 A CA 1.782 54.005 52.037 0.310 0.000 0.623 121 A CB -0.850 18.289 19.000 0.231 0.000 0.826 121 A HN 0.372 nan 8.150 nan 0.000 0.444 122 F N 1.297 121.448 119.950 0.334 0.000 2.120 122 F HA -0.194 4.330 4.527 -0.005 0.000 0.300 122 F C 2.508 178.509 175.800 0.335 0.000 1.095 122 F CA 2.372 60.578 58.000 0.342 0.000 1.249 122 F CB -0.578 38.703 39.000 0.469 0.000 0.995 122 F HN 0.217 nan 8.300 nan 0.000 0.480 123 T N -0.745 114.128 114.554 0.532 0.000 2.867 123 T HA -0.195 4.153 4.350 -0.004 0.000 0.268 123 T C 2.140 176.980 174.700 0.233 0.000 1.057 123 T CA 1.381 63.711 62.100 0.384 0.000 1.136 123 T CB -0.934 68.252 68.868 0.530 0.000 0.874 123 T HN 0.407 nan 8.240 nan 0.000 0.466 124 C N 1.337 120.825 119.300 0.313 0.000 2.425 124 C HA 0.034 4.492 4.460 -0.004 0.000 0.277 124 C C 3.051 178.138 174.990 0.163 0.000 1.280 124 C CA 0.542 59.720 59.018 0.267 0.000 1.744 124 C CB -1.444 26.454 27.740 0.263 0.000 1.989 124 C HN 0.717 nan 8.230 nan 0.000 0.491 125 G N -0.038 108.822 108.800 0.100 0.000 2.394 125 G HA2 -0.114 3.843 3.960 -0.004 0.000 0.215 125 G HA3 -0.114 3.843 3.960 -0.004 0.000 0.215 125 G C 1.438 176.354 174.900 0.027 0.000 1.165 125 G CA 0.455 45.605 45.100 0.084 0.000 0.784 125 G HN 0.348 nan 8.290 nan 0.000 0.535 126 L N 0.475 121.626 121.223 -0.120 0.000 1.990 126 L HA -0.050 4.288 4.340 -0.004 0.000 0.213 126 L C 2.937 179.807 176.870 -0.000 0.000 1.072 126 L CA 1.361 56.125 54.840 -0.128 0.000 0.755 126 L CB -0.774 41.220 42.059 -0.109 0.000 0.889 126 L HN 0.193 nan 8.230 nan 0.000 0.432 127 L N -1.406 119.864 121.223 0.079 0.000 2.017 127 L HA -0.233 4.104 4.340 -0.004 0.000 0.208 127 L C 2.728 179.674 176.870 0.127 0.000 1.073 127 L CA 1.445 56.354 54.840 0.114 0.000 0.745 127 L CB -0.440 41.694 42.059 0.125 0.000 0.894 127 L HN 0.252 nan 8.230 nan 0.000 0.432 128 R N 0.039 120.643 120.500 0.173 0.000 2.096 128 R HA -0.138 4.199 4.340 -0.004 0.000 0.235 128 R C 2.212 178.716 176.300 0.339 0.000 1.127 128 R CA 1.472 57.729 56.100 0.262 0.000 0.968 128 R CB -0.463 30.006 30.300 0.281 0.000 0.861 128 R HN 0.384 nan 8.270 nan 0.000 0.440 129 G N -0.192 108.716 108.800 0.180 0.000 2.402 129 G HA2 -0.243 3.714 3.960 -0.004 0.000 0.216 129 G HA3 -0.243 3.714 3.960 -0.004 0.000 0.216 129 G C 1.510 176.345 174.900 -0.109 0.000 1.162 129 G CA 0.653 45.569 45.100 -0.307 0.000 0.777 129 G HN 0.469 nan 8.290 nan 0.000 0.539 130 A N 0.601 123.410 122.820 -0.018 0.000 1.902 130 A HA 0.079 4.396 4.320 -0.004 0.000 0.217 130 A C 2.433 180.051 177.584 0.057 0.000 1.181 130 A CA 1.268 53.319 52.037 0.023 0.000 0.623 130 A CB -0.435 18.601 19.000 0.059 0.000 0.818 130 A HN 0.351 nan 8.150 nan 0.000 0.443 131 L N -2.240 119.038 121.223 0.092 0.000 2.046 131 L HA -0.204 4.134 4.340 -0.004 0.000 0.208 131 L C 2.557 179.485 176.870 0.097 0.000 1.077 131 L CA 1.731 56.621 54.840 0.083 0.000 0.747 131 L CB -0.601 41.520 42.059 0.104 0.000 0.896 131 L HN 0.582 nan 8.230 nan 0.000 0.432 132 Y N 0.961 121.287 120.300 0.044 0.000 2.097 132 Y HA -0.332 4.215 4.550 -0.004 0.000 0.282 132 Y C 2.705 178.594 175.900 -0.019 0.000 1.152 132 Y CA 2.281 60.411 58.100 0.051 0.000 1.136 132 Y CB -0.594 37.926 38.460 0.101 0.000 0.975 132 Y HN 0.064 nan 8.280 nan 0.000 0.498 133 T N 1.023 115.590 114.554 0.022 0.000 2.849 133 T HA -0.176 4.171 4.350 -0.004 0.000 0.270 133 T C 1.573 176.192 174.700 -0.136 0.000 1.066 133 T CA 1.639 63.694 62.100 -0.074 0.000 1.130 133 T CB -0.438 68.411 68.868 -0.031 0.000 0.864 133 T HN 0.297 nan 8.240 nan 0.000 0.481 134 L N 0.395 121.545 121.223 -0.122 0.000 2.627 134 L HA 0.293 4.631 4.340 -0.004 0.000 0.232 134 L C 1.792 178.564 176.870 -0.164 0.000 1.150 134 L CA 0.122 54.867 54.840 -0.158 0.000 0.917 134 L CB -0.491 41.468 42.059 -0.167 0.000 1.104 134 L HN 0.431 nan 8.230 nan 0.000 0.445 135 G N 0.869 109.546 108.800 -0.204 0.000 2.148 135 G HA2 -0.283 3.674 3.960 -0.004 0.000 0.254 135 G HA3 -0.283 3.674 3.960 -0.004 0.000 0.254 135 G C 0.158 174.978 174.900 -0.134 0.000 0.981 135 G CA -0.064 44.911 45.100 -0.208 0.000 0.670 135 G HN 0.342 nan 8.290 nan 0.000 0.528 136 I N 0.792 121.313 120.570 -0.081 0.000 2.377 136 I HA 0.360 4.528 4.170 -0.004 0.000 0.293 136 I C 0.165 176.330 176.117 0.081 0.000 0.987 136 I CA -0.770 60.529 61.300 -0.001 0.000 1.185 136 I CB 1.459 39.463 38.000 0.006 0.000 1.341 136 I HN -0.010 nan 8.210 nan 0.000 0.455 137 E N 4.983 125.239 120.200 0.093 0.000 2.227 137 E HA 0.496 4.844 4.350 -0.004 0.000 0.282 137 E C -0.794 175.877 176.600 0.119 0.000 1.015 137 E CA -0.188 56.298 56.400 0.143 0.000 0.823 137 E CB 2.004 31.773 29.700 0.115 0.000 1.081 137 E HN 0.738 nan 8.360 nan 0.000 0.396 138 S N 0.158 115.935 115.700 0.128 0.000 2.611 138 S HA 0.478 4.946 4.470 -0.004 0.000 0.268 138 S C -1.048 173.602 174.600 0.085 0.000 1.156 138 S CA -0.920 57.344 58.200 0.106 0.000 0.817 138 S CB 1.351 64.621 63.200 0.117 0.000 1.122 138 S HN 0.142 nan 8.310 nan 0.000 0.466 139 V N 1.548 121.508 119.914 0.077 0.000 2.444 139 V HA 0.623 4.740 4.120 -0.004 0.000 0.294 139 V C -0.817 175.327 176.094 0.083 0.000 1.022 139 V CA -0.559 61.778 62.300 0.061 0.000 0.850 139 V CB 1.369 33.217 31.823 0.042 0.000 0.992 139 V HN 0.823 nan 8.190 nan 0.000 0.426 140 V N 4.400 124.370 119.914 0.094 0.000 2.448 140 V HA 0.733 4.850 4.120 -0.004 0.000 0.295 140 V C 0.303 176.472 176.094 0.125 0.000 1.025 140 V CA -0.320 62.056 62.300 0.127 0.000 0.859 140 V CB 1.844 33.766 31.823 0.164 0.000 0.988 140 V HN 1.009 nan 8.190 nan 0.000 0.431 141 T N 1.567 116.190 114.554 0.114 0.000 2.907 141 T HA 0.956 5.303 4.350 -0.004 0.000 0.290 141 T C -0.470 174.264 174.700 0.056 0.000 1.066 141 T CA -0.535 61.616 62.100 0.084 0.000 1.012 141 T CB 2.348 71.243 68.868 0.044 0.000 1.184 141 T HN 1.212 nan 8.240 nan 0.000 0.522 142 A N 0.850 123.660 122.820 -0.016 0.000 2.539 142 A HA 0.907 5.225 4.320 -0.004 0.000 0.296 142 A C -0.280 177.203 177.584 -0.168 0.000 1.073 142 A CA -0.599 51.321 52.037 -0.194 0.000 0.700 142 A CB 1.525 20.288 19.000 -0.394 0.000 1.296 142 A HN 1.782 nan 8.150 nan 0.000 0.405 143 S N -0.391 115.169 115.700 -0.233 0.000 2.618 143 S HA 0.814 5.282 4.470 -0.004 0.000 0.277 143 S C -1.215 173.282 174.600 -0.172 0.000 1.138 143 S CA -0.698 57.416 58.200 -0.144 0.000 0.844 143 S CB 1.432 64.578 63.200 -0.090 0.000 1.127 143 S HN 1.186 nan 8.310 nan 0.000 0.474 144 V N 1.661 121.518 119.914 -0.094 0.000 2.495 144 V HA 0.771 4.889 4.120 -0.004 0.000 0.298 144 V C 0.959 177.028 176.094 -0.043 0.000 1.031 144 V CA -0.036 62.221 62.300 -0.073 0.000 0.871 144 V CB 1.027 32.835 31.823 -0.025 0.000 0.988 144 V HN 1.266 nan 8.190 nan 0.000 0.432 145 A N 4.304 127.100 122.820 -0.040 0.000 3.951 145 A HA 0.779 5.096 4.320 -0.004 0.000 0.167 145 A C 0.967 178.547 177.584 -0.006 0.000 1.664 145 A CA 0.503 52.526 52.037 -0.022 0.000 1.093 145 A CB -0.451 18.536 19.000 -0.021 0.000 1.149 145 A HN 1.193 nan 8.150 nan 0.000 0.424 146 A N -0.017 122.804 122.820 0.001 0.000 2.316 146 A HA 0.555 4.872 4.320 -0.004 0.000 0.311 146 A C 0.024 177.618 177.584 0.018 0.000 1.339 146 A CA -0.436 51.607 52.037 0.010 0.000 0.960 146 A CB -0.777 18.229 19.000 0.010 0.000 1.152 146 A HN 0.573 nan 8.150 nan 0.000 0.547 147 L N 3.960 125.198 121.223 0.024 0.000 2.628 147 L HA 0.013 4.351 4.340 -0.004 0.000 0.292 147 L C -0.886 176.003 176.870 0.031 0.000 1.250 147 L CA -0.511 54.348 54.840 0.032 0.000 0.892 147 L CB 0.400 42.482 42.059 0.038 0.000 1.138 147 L HN 0.628 nan 8.230 nan 0.000 0.502 148 P HA 0.100 nan 4.420 nan 0.000 0.249 148 P C -0.252 177.098 177.300 0.083 0.000 1.583 148 P CA -0.073 63.062 63.100 0.059 0.000 0.988 148 P CB 0.214 31.946 31.700 0.053 0.000 1.530 149 V N 1.400 121.345 119.914 0.051 0.000 2.479 149 V HA 0.041 4.158 4.120 -0.004 0.000 0.281 149 V C 0.571 176.663 176.094 -0.004 0.000 1.031 149 V CA 0.258 62.581 62.300 0.039 0.000 1.038 149 V CB -0.007 31.826 31.823 0.017 0.000 0.981 149 V HN 0.306 nan 8.190 nan 0.000 0.478 150 C N 5.735 125.020 119.300 -0.025 0.000 2.455 150 C HA 0.563 5.020 4.460 -0.004 0.000 0.320 150 C C 0.080 174.897 174.990 -0.289 0.000 1.226 150 C CA -1.366 57.521 59.018 -0.217 0.000 1.569 150 C CB 1.255 28.771 27.740 -0.373 0.000 2.200 150 C HN 0.835 nan 8.230 nan 0.000 0.491 151 K N 2.047 122.214 120.400 -0.389 0.000 2.307 151 K HA 0.562 4.879 4.320 -0.004 0.000 0.263 151 K C -1.372 174.966 176.600 -0.436 0.000 0.973 151 K CA -0.080 56.038 56.287 -0.281 0.000 0.846 151 K CB 1.122 33.534 32.500 -0.146 0.000 1.100 151 K HN 0.473 nan 8.250 nan 0.000 0.438 152 F N 2.030 121.920 119.950 -0.100 0.000 2.405 152 F HA 0.204 4.729 4.527 -0.003 0.000 0.355 152 F C 0.648 176.432 175.800 -0.026 0.000 1.121 152 F CA -0.560 57.405 58.000 -0.059 0.000 1.112 152 F CB 1.371 40.333 39.000 -0.064 0.000 1.126 152 F HN 0.374 nan 8.300 nan 0.000 0.481 153 Q N 3.575 123.445 119.800 0.117 0.000 2.360 153 Q HA 0.481 4.819 4.340 -0.004 0.000 0.254 153 Q C -1.418 174.660 176.000 0.128 0.000 0.975 153 Q CA -0.510 55.351 55.803 0.098 0.000 0.912 153 Q CB 1.249 30.014 28.738 0.046 0.000 1.212 153 Q HN 0.549 nan 8.270 nan 0.000 0.452 154 V N 4.980 124.986 119.914 0.153 0.000 2.383 154 V HA 0.295 4.412 4.120 -0.004 0.000 0.275 154 V C -0.319 175.889 176.094 0.190 0.000 1.036 154 V CA -0.600 61.799 62.300 0.164 0.000 0.889 154 V CB 1.512 33.422 31.823 0.146 0.000 0.985 154 V HN 0.550 nan 8.190 nan 0.000 0.459 155 V N 6.959 126.957 119.914 0.139 0.000 2.326 155 V HA 0.437 4.554 4.120 -0.004 0.000 0.281 155 V C -0.017 176.147 176.094 0.118 0.000 1.015 155 V CA -0.325 62.044 62.300 0.116 0.000 0.823 155 V CB 1.441 33.305 31.823 0.069 0.000 1.009 155 V HN 0.687 nan 8.190 nan 0.000 0.436 156 I N 8.103 128.761 120.570 0.146 0.000 2.287 156 I HA 0.284 4.451 4.170 -0.004 0.000 0.290 156 I C -1.756 174.413 176.117 0.087 0.000 1.069 156 I CA -1.693 59.682 61.300 0.125 0.000 1.237 156 I CB 1.297 39.396 38.000 0.165 0.000 1.418 156 I HN 0.411 nan 8.210 nan 0.000 0.481 157 P HA 0.149 nan 4.420 nan 0.000 0.266 157 P C -0.606 176.721 177.300 0.045 0.000 1.195 157 P CA 0.132 63.260 63.100 0.048 0.000 0.768 157 P CB 1.362 33.087 31.700 0.041 0.000 0.838 158 K N 0.201 120.622 120.400 0.035 0.000 2.670 158 K HA 0.696 5.013 4.320 -0.004 0.000 0.289 158 K C -0.622 175.991 176.600 0.022 0.000 1.045 158 K CA -0.475 55.831 56.287 0.031 0.000 0.834 158 K CB 1.298 33.820 32.500 0.037 0.000 1.531 158 K HN 0.644 nan 8.250 nan 0.000 0.376 159 S N 0.000 115.712 115.700 0.020 0.000 2.498 159 S HA 0.000 4.467 4.470 -0.004 0.000 0.327 159 S CA 0.000 nan 58.200 nan 0.000 1.107 159 S CB 0.000 nan 63.200 nan 0.000 0.593 159 S HN 0.000 nan 8.310 nan 0.000 0.517