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 1is8_1_A DATA FIRST_RESID 48 DATA SEQUENCE RPRSEEDNEL NLPNLAAAYS SILRSLGEDP QRQGLLKTPW RAATAMQFFT DATA SEQUENCE KGYQETISDV LNDAIFDEDH DEMVIVKDID MFSMCEHHLV PFVGRVHIGY DATA SEQUENCE LPNKQVLGLS KLARIVEIYS RRLQVQERLT KQIAVAITEA LQPAGVGVVI DATA SEQUENCE EATHMCMVMR GXXKMNSKTV TSTMLGVFRE DPKTREEFLT LIRS 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 48 R HA 0.000 nan 4.340 nan 0.000 0.208 48 R C 0.000 176.305 176.300 0.009 0.000 0.893 48 R CA 0.000 56.103 56.100 0.005 0.000 0.921 48 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 49 P HA 0.162 nan 4.420 nan 0.000 0.271 49 P C -0.583 176.728 177.300 0.019 0.000 1.218 49 P CA -0.472 62.642 63.100 0.023 0.000 0.780 49 P CB 0.792 32.500 31.700 0.013 0.000 0.901 50 R N 1.117 121.636 120.500 0.033 0.000 2.756 50 R HA 0.238 4.591 4.340 0.022 0.000 0.264 50 R C 0.299 176.610 176.300 0.018 0.000 1.026 50 R CA 0.227 56.341 56.100 0.023 0.000 1.121 50 R CB 0.278 30.607 30.300 0.047 0.000 0.999 50 R HN 0.770 nan 8.270 nan 0.000 0.449 51 S N 1.156 116.863 115.700 0.012 0.000 2.677 51 S HA 0.243 4.726 4.470 0.022 0.000 0.304 51 S C 0.365 174.973 174.600 0.014 0.000 1.108 51 S CA -1.049 57.157 58.200 0.010 0.000 0.944 51 S CB 1.805 65.009 63.200 0.006 0.000 1.127 51 S HN 0.628 nan 8.310 nan 0.000 0.511 52 E N 0.849 121.057 120.200 0.014 0.000 2.204 52 E HA -0.157 4.206 4.350 0.022 0.000 0.195 52 E C 1.632 178.243 176.600 0.019 0.000 0.990 52 E CA 1.093 57.504 56.400 0.018 0.000 0.821 52 E CB -0.159 29.551 29.700 0.017 0.000 0.750 52 E HN 0.876 nan 8.360 nan 0.000 0.477 53 E N 0.753 120.961 120.200 0.014 0.000 2.072 53 E HA -0.177 4.186 4.350 0.022 0.000 0.190 53 E C 1.186 177.795 176.600 0.014 0.000 0.982 53 E CA 1.080 57.488 56.400 0.013 0.000 0.803 53 E CB 0.158 29.864 29.700 0.009 0.000 0.755 53 E HN 0.072 nan 8.360 nan 0.000 0.453 54 D N 0.856 121.262 120.400 0.010 0.000 2.116 54 D HA -0.192 4.461 4.640 0.022 0.000 0.193 54 D C 1.696 178.004 176.300 0.013 0.000 0.998 54 D CA 1.069 55.073 54.000 0.007 0.000 0.836 54 D CB -0.553 40.248 40.800 0.002 0.000 0.951 54 D HN 0.211 nan 8.370 nan 0.000 0.449 55 N N 0.966 119.679 118.700 0.021 0.000 2.069 55 N HA -0.149 4.605 4.740 0.022 0.000 0.191 55 N C 1.672 177.205 175.510 0.038 0.000 1.031 55 N CA 0.923 53.992 53.050 0.032 0.000 0.852 55 N CB -0.352 38.158 38.487 0.039 0.000 1.018 55 N HN 0.463 nan 8.380 nan 0.000 0.423 56 E N 0.590 120.812 120.200 0.037 0.000 2.110 56 E HA -0.068 4.296 4.350 0.022 0.000 0.193 56 E C 1.972 178.597 176.600 0.041 0.000 0.988 56 E CA 0.608 57.035 56.400 0.045 0.000 0.804 56 E CB -0.123 29.599 29.700 0.037 0.000 0.745 56 E HN 0.341 nan 8.360 nan 0.000 0.458 57 L N 0.842 122.081 121.223 0.027 0.000 2.240 57 L HA -0.055 4.298 4.340 0.022 0.000 0.211 57 L C 1.807 178.684 176.870 0.012 0.000 1.106 57 L CA 0.548 55.399 54.840 0.019 0.000 0.793 57 L CB -0.202 41.863 42.059 0.010 0.000 0.927 57 L HN 0.111 nan 8.230 nan 0.000 0.446 58 N N -0.326 118.380 118.700 0.010 0.000 2.322 58 N HA 0.001 4.754 4.740 0.022 0.000 0.181 58 N C 1.758 177.267 175.510 -0.002 0.000 1.088 58 N CA 0.226 53.274 53.050 -0.003 0.000 0.885 58 N CB 0.486 38.968 38.487 -0.008 0.000 1.013 58 N HN 0.141 nan 8.380 nan 0.000 0.472 59 L N 2.589 123.826 121.223 0.024 0.000 2.013 59 L HA -0.056 4.297 4.340 0.022 0.000 0.212 59 L C -0.934 175.920 176.870 -0.027 0.000 1.073 59 L CA 2.179 57.038 54.840 0.032 0.000 0.753 59 L CB -1.283 40.837 42.059 0.102 0.000 0.890 59 L HN -0.002 nan 8.230 nan 0.000 0.432 60 P HA -0.138 nan 4.420 nan 0.000 0.215 60 P C 1.166 178.396 177.300 -0.117 0.000 1.153 60 P CA 1.574 64.642 63.100 -0.055 0.000 0.853 60 P CB -0.207 31.506 31.700 0.023 0.000 0.788 61 N N -0.601 118.053 118.700 -0.077 0.000 2.069 61 N HA -0.124 4.629 4.740 0.022 0.000 0.191 61 N C 1.800 177.231 175.510 -0.132 0.000 1.031 61 N CA 1.202 54.197 53.050 -0.091 0.000 0.852 61 N CB -0.806 37.642 38.487 -0.066 0.000 1.018 61 N HN 0.184 nan 8.380 nan 0.000 0.423 62 L N 1.093 122.248 121.223 -0.115 0.000 1.994 62 L HA -0.156 4.198 4.340 0.022 0.000 0.208 62 L C 2.640 179.430 176.870 -0.133 0.000 1.071 62 L CA 1.256 56.022 54.840 -0.124 0.000 0.745 62 L CB -0.624 41.432 42.059 -0.005 0.000 0.892 62 L HN 0.119 nan 8.230 nan 0.000 0.431 63 A N 0.056 122.754 122.820 -0.202 0.000 1.883 63 A HA -0.250 4.083 4.320 0.022 0.000 0.217 63 A C 2.528 179.911 177.584 -0.335 0.000 1.186 63 A CA 2.052 53.847 52.037 -0.402 0.000 0.624 63 A CB -0.846 17.528 19.000 -1.042 0.000 0.822 63 A HN 0.441 nan 8.150 nan 0.000 0.444 64 A N -0.218 122.430 122.820 -0.286 0.000 1.883 64 A HA 0.108 4.441 4.320 0.022 0.000 0.217 64 A C 2.546 180.034 177.584 -0.160 0.000 1.186 64 A CA 2.383 54.302 52.037 -0.198 0.000 0.624 64 A CB -1.137 17.778 19.000 -0.143 0.000 0.822 64 A HN 1.160 nan 8.150 nan 0.000 0.444 65 A N -1.462 121.240 122.820 -0.197 0.000 1.883 65 A HA -0.144 4.190 4.320 0.022 0.000 0.217 65 A C 2.121 179.564 177.584 -0.235 0.000 1.186 65 A CA 1.616 53.510 52.037 -0.238 0.000 0.624 65 A CB -0.894 17.900 19.000 -0.343 0.000 0.822 65 A HN 0.644 nan 8.150 nan 0.000 0.444 66 Y N -0.514 119.723 120.300 -0.105 0.000 2.293 66 Y HA -0.147 4.413 4.550 0.016 0.000 0.291 66 Y C 3.155 179.008 175.900 -0.078 0.000 1.137 66 Y CA 1.209 59.260 58.100 -0.082 0.000 1.202 66 Y CB -0.065 38.338 38.460 -0.095 0.000 0.990 66 Y HN 0.391 nan 8.280 nan 0.000 0.537 67 S N -0.944 114.769 115.700 0.020 0.000 2.383 67 S HA -0.216 4.267 4.470 0.022 0.000 0.227 67 S C 2.353 176.953 174.600 -0.000 0.000 1.026 67 S CA 1.378 59.574 58.200 -0.007 0.000 0.981 67 S CB -0.532 62.628 63.200 -0.067 0.000 0.818 67 S HN 0.466 nan 8.310 nan 0.000 0.472 68 S N 0.761 116.446 115.700 -0.024 0.000 2.355 68 S HA 0.004 4.488 4.470 0.022 0.000 0.222 68 S C 1.822 176.421 174.600 -0.001 0.000 1.031 68 S CA 1.236 59.423 58.200 -0.022 0.000 0.993 68 S CB -0.563 62.609 63.200 -0.048 0.000 0.859 68 S HN 0.606 nan 8.310 nan 0.000 0.453 69 I N 1.107 121.682 120.570 0.009 0.000 2.208 69 I HA -0.172 4.011 4.170 0.022 0.000 0.245 69 I C 2.192 178.342 176.117 0.055 0.000 1.097 69 I CA 0.789 62.112 61.300 0.039 0.000 1.363 69 I CB -0.387 37.663 38.000 0.084 0.000 1.051 69 I HN 0.304 nan 8.210 nan 0.000 0.413 70 L N 0.559 121.821 121.223 0.064 0.000 2.042 70 L HA -0.211 4.142 4.340 0.022 0.000 0.210 70 L C 2.595 179.486 176.870 0.036 0.000 1.076 70 L CA 1.836 56.708 54.840 0.053 0.000 0.749 70 L CB -0.880 41.209 42.059 0.051 0.000 0.893 70 L HN 0.153 nan 8.230 nan 0.000 0.432 71 R N -1.544 118.972 120.500 0.027 0.000 2.073 71 R HA -0.050 4.303 4.340 0.022 0.000 0.229 71 R C 2.219 178.530 176.300 0.019 0.000 1.120 71 R CA 1.345 57.457 56.100 0.020 0.000 0.967 71 R CB -0.420 29.888 30.300 0.013 0.000 0.862 71 R HN 0.267 nan 8.270 nan 0.000 0.436 72 S N 1.173 116.883 115.700 0.018 0.000 2.442 72 S HA -0.038 4.446 4.470 0.022 0.000 0.236 72 S C 1.770 176.383 174.600 0.022 0.000 1.007 72 S CA 0.850 59.060 58.200 0.017 0.000 0.965 72 S CB -0.068 63.140 63.200 0.014 0.000 0.773 72 S HN 0.241 nan 8.310 nan 0.000 0.504 73 L N 0.049 121.289 121.223 0.028 0.000 2.446 73 L HA 0.202 4.555 4.340 0.022 0.000 0.219 73 L C 1.846 178.731 176.870 0.025 0.000 1.116 73 L CA 0.614 55.472 54.840 0.030 0.000 0.844 73 L CB -0.311 41.770 42.059 0.038 0.000 0.970 73 L HN 0.516 nan 8.230 nan 0.000 0.457 74 G N -0.731 108.083 108.800 0.023 0.000 2.184 74 G HA2 -0.168 3.805 3.960 0.022 0.000 0.206 74 G HA3 -0.168 3.805 3.960 0.022 0.000 0.206 74 G C 0.175 175.087 174.900 0.020 0.000 0.995 74 G CA -0.456 44.655 45.100 0.020 0.000 0.651 74 G HN 0.196 nan 8.290 nan 0.000 0.511 75 E N 0.384 120.598 120.200 0.024 0.000 2.312 75 E HA 0.414 4.778 4.350 0.022 0.000 0.259 75 E C -0.894 175.721 176.600 0.024 0.000 1.122 75 E CA -0.447 55.967 56.400 0.024 0.000 0.922 75 E CB 1.114 30.831 29.700 0.028 0.000 1.109 75 E HN 0.147 nan 8.360 nan 0.000 0.442 76 D N 1.313 121.727 120.400 0.024 0.000 2.454 76 D HA 0.222 4.876 4.640 0.022 0.000 0.225 76 D C -2.078 174.241 176.300 0.031 0.000 1.081 76 D CA -2.311 51.704 54.000 0.025 0.000 0.864 76 D CB 1.144 41.957 40.800 0.022 0.000 1.040 76 D HN -0.079 nan 8.370 nan 0.000 0.517 77 P HA -0.093 nan 4.420 nan 0.000 0.234 77 P C 0.702 178.034 177.300 0.053 0.000 1.162 77 P CA 0.771 63.898 63.100 0.045 0.000 0.759 77 P CB 0.424 32.150 31.700 0.043 0.000 0.813 78 Q N -1.439 118.386 119.800 0.042 0.000 2.373 78 Q HA 0.114 4.467 4.340 0.022 0.000 0.210 78 Q C 0.600 176.620 176.000 0.034 0.000 0.913 78 Q CA 0.281 56.108 55.803 0.040 0.000 0.911 78 Q CB -0.160 28.597 28.738 0.032 0.000 1.040 78 Q HN 0.226 nan 8.270 nan 0.000 0.521 79 R N 0.892 121.409 120.500 0.029 0.000 2.644 79 R HA -0.128 4.226 4.340 0.022 0.000 0.265 79 R C 1.024 177.339 176.300 0.024 0.000 0.985 79 R CA 0.396 56.510 56.100 0.023 0.000 1.097 79 R CB 0.194 30.507 30.300 0.021 0.000 0.931 79 R HN 0.388 nan 8.270 nan 0.000 0.419 80 Q N 1.213 121.023 119.800 0.017 0.000 2.135 80 Q HA -0.144 4.209 4.340 0.022 0.000 0.204 80 Q C 2.099 178.108 176.000 0.016 0.000 0.981 80 Q CA 1.778 57.590 55.803 0.014 0.000 0.856 80 Q CB -0.138 28.605 28.738 0.007 0.000 0.902 80 Q HN 0.913 nan 8.270 nan 0.000 0.425 81 G N -0.037 108.772 108.800 0.015 0.000 2.509 81 G HA2 -0.135 3.838 3.960 0.022 0.000 0.218 81 G HA3 -0.135 3.838 3.960 0.022 0.000 0.218 81 G C 1.152 176.065 174.900 0.021 0.000 1.124 81 G CA 0.345 45.453 45.100 0.013 0.000 0.776 81 G HN 0.126 nan 8.290 nan 0.000 0.547 82 L N -0.145 121.096 121.223 0.030 0.000 2.515 82 L HA 0.424 4.778 4.340 0.022 0.000 0.223 82 L C 2.536 179.448 176.870 0.070 0.000 1.079 82 L CA 0.294 55.159 54.840 0.042 0.000 0.857 82 L CB -0.325 41.757 42.059 0.039 0.000 1.050 82 L HN 0.104 nan 8.230 nan 0.000 0.476 83 L N -0.330 120.936 121.223 0.070 0.000 2.034 83 L HA -0.328 4.026 4.340 0.022 0.000 0.217 83 L C 1.752 178.724 176.870 0.170 0.000 1.077 83 L CA 1.644 56.546 54.840 0.103 0.000 0.769 83 L CB -0.357 41.738 42.059 0.060 0.000 0.890 83 L HN 0.196 nan 8.230 nan 0.000 0.435 84 K N -1.332 119.144 120.400 0.125 0.000 2.404 84 K HA 0.045 4.379 4.320 0.022 0.000 0.194 84 K C 1.730 178.458 176.600 0.214 0.000 1.023 84 K CA 0.243 56.635 56.287 0.175 0.000 1.094 84 K CB 0.128 32.658 32.500 0.050 0.000 0.841 84 K HN 0.136 nan 8.250 nan 0.000 0.523 85 T N 1.376 116.013 114.554 0.138 0.000 2.684 85 T HA -0.094 4.269 4.350 0.022 0.000 0.267 85 T C -1.031 173.698 174.700 0.048 0.000 1.036 85 T CA 1.172 63.310 62.100 0.063 0.000 1.148 85 T CB -0.752 68.130 68.868 0.024 0.000 0.863 85 T HN 0.111 nan 8.240 nan 0.000 0.436 86 P HA -0.115 nan 4.420 nan 0.000 0.216 86 P C 1.230 178.468 177.300 -0.102 0.000 1.153 86 P CA 1.061 64.127 63.100 -0.056 0.000 0.858 86 P CB -0.110 31.452 31.700 -0.230 0.000 0.789 87 W N -0.613 120.689 121.300 0.004 0.000 2.443 87 W HA 0.047 4.721 4.660 0.024 0.000 0.296 87 W C 2.332 178.820 176.519 -0.052 0.000 1.202 87 W CA 0.769 58.110 57.345 -0.005 0.000 1.312 87 W CB -0.704 28.750 29.460 -0.009 0.000 1.120 87 W HN -0.028 nan 8.180 nan 0.000 0.536 88 R N 0.338 120.938 120.500 0.167 0.000 2.096 88 R HA -0.102 4.252 4.340 0.022 0.000 0.235 88 R C 2.400 178.633 176.300 -0.111 0.000 1.127 88 R CA 1.595 57.704 56.100 0.015 0.000 0.968 88 R CB -0.689 29.608 30.300 -0.006 0.000 0.861 88 R HN 0.003 nan 8.270 nan 0.000 0.440 89 A N 1.099 123.791 122.820 -0.213 0.000 1.930 89 A HA -0.034 4.299 4.320 0.022 0.000 0.217 89 A C 2.339 179.679 177.584 -0.406 0.000 1.175 89 A CA 1.460 53.201 52.037 -0.494 0.000 0.627 89 A CB -0.496 17.916 19.000 -0.981 0.000 0.815 89 A HN 0.376 nan 8.150 nan 0.000 0.443 90 A N -0.878 121.861 122.820 -0.134 0.000 1.898 90 A HA -0.065 4.268 4.320 0.022 0.000 0.216 90 A C 2.300 179.897 177.584 0.021 0.000 1.181 90 A CA 2.245 54.346 52.037 0.106 0.000 0.620 90 A CB -1.233 17.822 19.000 0.091 0.000 0.819 90 A HN 0.412 nan 8.150 nan 0.000 0.442 91 T N 0.375 114.924 114.554 -0.008 0.000 2.746 91 T HA -0.017 4.347 4.350 0.022 0.000 0.267 91 T C 2.238 176.863 174.700 -0.125 0.000 1.039 91 T CA 1.562 63.651 62.100 -0.019 0.000 1.142 91 T CB -0.476 68.391 68.868 -0.002 0.000 0.866 91 T HN 0.592 nan 8.240 nan 0.000 0.444 92 A N 1.475 124.140 122.820 -0.258 0.000 1.883 92 A HA -0.119 4.214 4.320 0.022 0.000 0.217 92 A C 2.252 179.322 177.584 -0.856 0.000 1.186 92 A CA 2.035 53.721 52.037 -0.585 0.000 0.624 92 A CB -0.698 17.983 19.000 -0.532 0.000 0.822 92 A HN 0.429 nan 8.150 nan 0.000 0.444 93 M N -0.215 119.151 119.600 -0.391 0.000 2.296 93 M HA -0.127 4.366 4.480 0.022 0.000 0.265 93 M C 1.989 178.280 176.300 -0.014 0.000 1.064 93 M CA 1.653 56.883 55.300 -0.118 0.000 1.109 93 M CB -0.531 32.162 32.600 0.155 0.000 1.396 93 M HN 0.519 nan 8.290 nan 0.000 0.430 94 Q N -1.532 118.259 119.800 -0.016 0.000 2.123 94 Q HA -0.133 4.221 4.340 0.022 0.000 0.199 94 Q C 1.993 178.022 176.000 0.048 0.000 0.966 94 Q CA 1.533 57.364 55.803 0.047 0.000 0.845 94 Q CB -0.346 28.424 28.738 0.054 0.000 0.907 94 Q HN 0.588 nan 8.270 nan 0.000 0.439 95 F N 0.564 120.428 119.950 -0.143 0.000 2.102 95 F HA -0.174 4.366 4.527 0.021 0.000 0.298 95 F C 1.652 177.504 175.800 0.087 0.000 1.105 95 F CA 1.399 59.352 58.000 -0.080 0.000 1.239 95 F CB -0.258 38.638 39.000 -0.174 0.000 0.991 95 F HN -0.014 nan 8.300 nan 0.000 0.474 96 F N -0.219 119.802 119.950 0.119 0.000 2.333 96 F HA -0.159 4.380 4.527 0.019 0.000 0.300 96 F C 1.803 177.562 175.800 -0.070 0.000 1.083 96 F CA 0.859 58.873 58.000 0.023 0.000 1.395 96 F CB -0.540 38.516 39.000 0.093 0.000 1.056 96 F HN 0.077 nan 8.300 nan 0.000 0.529 97 T N -2.907 111.728 114.554 0.135 0.000 3.182 97 T HA 0.092 4.455 4.350 0.022 0.000 0.277 97 T C 1.152 175.866 174.700 0.024 0.000 1.013 97 T CA -0.556 61.598 62.100 0.089 0.000 0.900 97 T CB -0.186 68.871 68.868 0.315 0.000 1.098 97 T HN 0.327 nan 8.240 nan 0.000 0.543 98 K N 1.136 121.477 120.400 -0.098 0.000 2.515 98 K HA 0.092 4.425 4.320 0.022 0.000 0.196 98 K C 2.112 178.623 176.600 -0.148 0.000 1.038 98 K CA 1.004 57.223 56.287 -0.114 0.000 0.967 98 K CB -0.655 31.712 32.500 -0.221 0.000 0.780 98 K HN 0.314 nan 8.250 nan 0.000 0.483 99 G N 0.441 109.089 108.800 -0.253 0.000 2.509 99 G HA2 -0.184 3.789 3.960 0.022 0.000 0.218 99 G HA3 -0.184 3.789 3.960 0.022 0.000 0.218 99 G C 0.851 175.580 174.900 -0.285 0.000 1.124 99 G CA 0.240 45.148 45.100 -0.320 0.000 0.776 99 G HN 0.369 nan 8.290 nan 0.000 0.547 100 Y N 0.953 121.199 120.300 -0.089 0.000 2.242 100 Y HA -0.104 4.458 4.550 0.021 0.000 0.291 100 Y C 2.944 178.805 175.900 -0.066 0.000 1.137 100 Y CA 1.236 59.297 58.100 -0.064 0.000 1.181 100 Y CB 0.061 38.502 38.460 -0.032 0.000 0.989 100 Y HN 0.346 nan 8.280 nan 0.000 0.527 101 Q N 1.068 120.918 119.800 0.083 0.000 2.344 101 Q HA 0.088 4.442 4.340 0.022 0.000 0.212 101 Q C -0.623 175.366 176.000 -0.017 0.000 0.943 101 Q CA 0.458 56.279 55.803 0.029 0.000 0.955 101 Q CB -0.222 28.529 28.738 0.021 0.000 1.000 101 Q HN 0.481 nan 8.270 nan 0.000 0.488 102 E N 0.564 120.735 120.200 -0.050 0.000 2.446 102 E HA 0.485 4.849 4.350 0.022 0.000 0.276 102 E C -1.045 175.495 176.600 -0.100 0.000 0.969 102 E CA -0.765 55.587 56.400 -0.081 0.000 0.800 102 E CB 2.137 31.765 29.700 -0.119 0.000 1.341 102 E HN 0.297 nan 8.360 nan 0.000 0.460 103 T N -2.472 112.027 114.554 -0.091 0.000 2.868 103 T HA 0.341 4.704 4.350 0.022 0.000 0.306 103 T C 0.712 175.374 174.700 -0.064 0.000 1.224 103 T CA -0.805 61.250 62.100 -0.076 0.000 1.012 103 T CB 0.993 69.847 68.868 -0.024 0.000 1.221 103 T HN 0.617 nan 8.240 nan 0.000 0.499 104 I N 1.172 121.728 120.570 -0.024 0.000 2.423 104 I HA -0.203 3.980 4.170 0.022 0.000 0.254 104 I C 2.073 178.187 176.117 -0.004 0.000 1.151 104 I CA 1.566 62.872 61.300 0.010 0.000 1.421 104 I CB -0.213 37.835 38.000 0.080 0.000 1.079 104 I HN 0.779 nan 8.210 nan 0.000 0.431 105 S N 1.034 116.731 115.700 -0.005 0.000 2.359 105 S HA -0.222 4.261 4.470 0.022 0.000 0.224 105 S C 1.467 176.056 174.600 -0.018 0.000 1.035 105 S CA 1.739 59.933 58.200 -0.010 0.000 1.018 105 S CB -0.496 62.700 63.200 -0.007 0.000 0.876 105 S HN 0.574 nan 8.310 nan 0.000 0.448 106 D N 0.846 121.232 120.400 -0.023 0.000 2.271 106 D HA -0.070 4.583 4.640 0.022 0.000 0.207 106 D C 1.730 178.015 176.300 -0.024 0.000 0.983 106 D CA 0.847 54.833 54.000 -0.025 0.000 0.878 106 D CB -0.136 40.646 40.800 -0.031 0.000 0.920 106 D HN 0.343 nan 8.370 nan 0.000 0.479 107 V N 0.176 120.075 119.914 -0.025 0.000 2.788 107 V HA -0.052 4.081 4.120 0.022 0.000 0.241 107 V C 2.177 178.257 176.094 -0.023 0.000 1.083 107 V CA 0.007 62.295 62.300 -0.021 0.000 1.103 107 V CB -0.302 31.509 31.823 -0.019 0.000 0.800 107 V HN 0.025 nan 8.190 nan 0.000 0.476 108 L N 2.602 123.811 121.223 -0.022 0.000 2.071 108 L HA -0.356 3.997 4.340 0.022 0.000 0.244 108 L C 2.682 179.528 176.870 -0.040 0.000 1.107 108 L CA 3.039 57.863 54.840 -0.028 0.000 0.838 108 L CB -1.034 41.011 42.059 -0.022 0.000 0.936 108 L HN 0.691 nan 8.230 nan 0.000 0.445 109 N N -0.741 117.934 118.700 -0.042 0.000 2.023 109 N HA -0.258 4.496 4.740 0.022 0.000 0.200 109 N C 1.220 176.683 175.510 -0.079 0.000 1.048 109 N CA 1.989 55.006 53.050 -0.056 0.000 0.872 109 N CB -1.602 36.858 38.487 -0.046 0.000 1.070 109 N HN 0.534 nan 8.380 nan 0.000 0.441 110 D N 1.838 122.197 120.400 -0.068 0.000 1.671 110 D HA -0.227 4.426 4.640 0.022 0.000 0.620 110 D C 0.502 176.712 176.300 -0.150 0.000 0.853 110 D CA 2.230 56.181 54.000 -0.081 0.000 1.652 110 D CB -0.862 39.914 40.800 -0.040 0.000 1.089 110 D HN 0.655 nan 8.370 nan 0.000 0.353 111 A N 0.515 123.269 122.820 -0.110 0.000 2.506 111 A HA 0.512 4.846 4.320 0.022 0.000 0.320 111 A C 0.102 177.615 177.584 -0.119 0.000 1.424 111 A CA -0.144 51.788 52.037 -0.175 0.000 1.044 111 A CB -0.271 18.817 19.000 0.147 0.000 1.140 111 A HN 0.335 nan 8.150 nan 0.000 0.538 112 I N 3.815 124.196 120.570 -0.314 0.000 2.714 112 I HA 0.210 4.394 4.170 0.022 0.000 0.274 112 I C -1.187 174.836 176.117 -0.157 0.000 1.261 112 I CA -0.219 61.021 61.300 -0.100 0.000 1.008 112 I CB 0.590 38.544 38.000 -0.076 0.000 1.289 112 I HN 0.468 nan 8.210 nan 0.000 0.529 113 F N 2.582 122.544 119.950 0.020 0.000 2.380 113 F HA 0.287 4.827 4.527 0.022 0.000 0.325 113 F C 0.989 176.811 175.800 0.035 0.000 1.136 113 F CA -0.473 57.542 58.000 0.024 0.000 1.171 113 F CB 0.532 39.545 39.000 0.022 0.000 1.230 113 F HN 0.272 nan 8.300 nan 0.000 0.554 114 D N 1.820 122.347 120.400 0.212 0.000 2.477 114 D HA 0.072 4.725 4.640 0.022 0.000 0.239 114 D C -0.027 176.356 176.300 0.139 0.000 1.102 114 D CA -0.028 54.060 54.000 0.146 0.000 0.901 114 D CB 0.635 41.490 40.800 0.091 0.000 1.026 114 D HN 0.481 nan 8.370 nan 0.000 0.515 115 E N 1.892 122.178 120.200 0.143 0.000 2.403 115 E HA -0.008 4.356 4.350 0.022 0.000 0.188 115 E C -0.035 176.645 176.600 0.132 0.000 1.056 115 E CA -0.128 56.339 56.400 0.112 0.000 0.892 115 E CB -0.156 29.585 29.700 0.068 0.000 1.049 115 E HN 0.612 nan 8.360 nan 0.000 0.465 116 D N 0.582 121.058 120.400 0.127 0.000 2.701 116 D HA -0.260 4.394 4.640 0.022 0.000 0.235 116 D C -0.545 175.838 176.300 0.139 0.000 1.155 116 D CA 0.635 54.700 54.000 0.109 0.000 0.649 116 D CB -1.263 39.582 40.800 0.076 0.000 1.050 116 D HN 0.253 nan 8.370 nan 0.000 0.425 117 H N 0.266 119.371 119.070 0.058 0.000 2.548 117 H HA 0.442 5.012 4.556 0.022 0.000 0.331 117 H C 0.461 175.821 175.328 0.053 0.000 1.093 117 H CA 0.070 56.148 56.048 0.050 0.000 1.367 117 H CB 0.996 30.791 29.762 0.055 0.000 1.455 117 H HN 0.270 nan 8.280 nan 0.000 0.519 118 D N 1.461 121.647 120.400 -0.357 0.000 2.673 118 D HA 0.160 4.813 4.640 0.022 0.000 0.278 118 D C -0.418 175.718 176.300 -0.272 0.000 1.393 118 D CA -0.392 53.484 54.000 -0.206 0.000 0.805 118 D CB 0.285 41.023 40.800 -0.103 0.000 1.110 118 D HN 0.432 nan 8.370 nan 0.000 0.476 119 E N 0.149 120.045 120.200 -0.507 0.000 2.299 119 E HA 0.301 4.664 4.350 0.022 0.000 0.265 119 E C -0.527 175.998 176.600 -0.124 0.000 0.911 119 E CA -1.313 54.917 56.400 -0.283 0.000 0.789 119 E CB 2.280 31.815 29.700 -0.275 0.000 1.246 119 E HN 0.124 nan 8.360 nan 0.000 0.427 120 M N 2.253 121.817 119.600 -0.060 0.000 2.290 120 M HA 0.006 4.500 4.480 0.022 0.000 0.356 120 M C -1.236 175.031 176.300 -0.056 0.000 1.448 120 M CA 0.403 55.679 55.300 -0.040 0.000 0.993 120 M CB 0.183 32.778 32.600 -0.009 0.000 1.934 120 M HN 0.183 nan 8.290 nan 0.000 0.461 121 V N 7.635 127.391 119.914 -0.263 0.000 2.495 121 V HA 0.538 4.671 4.120 0.022 0.000 0.298 121 V C -0.200 175.739 176.094 -0.259 0.000 1.031 121 V CA -0.604 61.504 62.300 -0.319 0.000 0.871 121 V CB 1.815 33.279 31.823 -0.599 0.000 0.988 121 V HN 0.762 nan 8.190 nan 0.000 0.432 122 I N 4.532 125.081 120.570 -0.034 0.000 2.545 122 I HA 0.582 4.765 4.170 0.022 0.000 0.292 122 I C -1.005 175.184 176.117 0.120 0.000 1.040 122 I CA -0.921 60.445 61.300 0.111 0.000 1.068 122 I CB 2.456 40.587 38.000 0.218 0.000 1.251 122 I HN 0.254 nan 8.210 nan 0.000 0.424 123 V N 6.189 126.207 119.914 0.174 0.000 2.409 123 V HA 0.369 4.503 4.120 0.022 0.000 0.290 123 V C -0.258 175.949 176.094 0.187 0.000 1.017 123 V CA -0.690 61.700 62.300 0.149 0.000 0.841 123 V CB 1.511 33.417 31.823 0.139 0.000 1.003 123 V HN 0.772 nan 8.190 nan 0.000 0.426 124 K N 1.937 122.443 120.400 0.176 0.000 2.306 124 K HA 0.682 5.015 4.320 0.022 0.000 0.236 124 K C -0.581 176.148 176.600 0.216 0.000 1.013 124 K CA -0.735 55.722 56.287 0.284 0.000 0.857 124 K CB 1.603 34.232 32.500 0.215 0.000 1.214 124 K HN 0.345 nan 8.250 nan 0.000 0.449 125 D N 0.425 121.005 120.400 0.300 0.000 2.746 125 D HA -0.149 4.505 4.640 0.022 0.000 0.236 125 D C -0.729 175.564 176.300 -0.010 0.000 1.129 125 D CA 0.850 54.921 54.000 0.118 0.000 0.691 125 D CB -1.147 39.728 40.800 0.124 0.000 1.077 125 D HN 0.514 nan 8.370 nan 0.000 0.432 126 I N 1.302 121.820 120.570 -0.086 0.000 2.322 126 I HA 0.033 4.216 4.170 0.022 0.000 0.292 126 I C 0.964 176.971 176.117 -0.183 0.000 1.060 126 I CA -0.340 60.905 61.300 -0.092 0.000 1.309 126 I CB 0.595 38.552 38.000 -0.072 0.000 1.415 126 I HN -0.179 nan 8.210 nan 0.000 0.492 127 D N 7.830 128.123 120.400 -0.178 0.000 2.443 127 D HA 0.280 4.933 4.640 0.022 0.000 0.239 127 D C -0.138 175.794 176.300 -0.613 0.000 1.136 127 D CA 0.412 54.195 54.000 -0.362 0.000 0.879 127 D CB 1.201 41.859 40.800 -0.237 0.000 1.195 127 D HN 0.369 nan 8.370 nan 0.000 0.443 128 M N 0.419 119.471 119.600 -0.913 0.000 2.433 128 M HA 0.626 5.119 4.480 0.022 0.000 0.290 128 M C -2.054 173.561 176.300 -1.143 0.000 1.173 128 M CA -0.728 54.051 55.300 -0.867 0.000 0.905 128 M CB 1.738 34.090 32.600 -0.413 0.000 1.692 128 M HN 0.037 nan 8.290 nan 0.000 0.462 129 F N 0.549 120.371 119.950 -0.213 0.000 2.518 129 F HA 0.870 5.410 4.527 0.021 0.000 0.323 129 F C 0.197 175.740 175.800 -0.429 0.000 1.129 129 F CA -0.607 57.208 58.000 -0.309 0.000 0.920 129 F CB 2.085 40.948 39.000 -0.229 0.000 1.160 129 F HN 0.879 nan 8.300 nan 0.000 0.440 130 S N 2.447 117.805 115.700 -0.570 0.000 2.806 130 S HA 0.806 5.290 4.470 0.022 0.000 0.306 130 S C -1.295 172.925 174.600 -0.634 0.000 1.167 130 S CA -0.705 57.071 58.200 -0.706 0.000 0.847 130 S CB 1.429 63.945 63.200 -1.140 0.000 1.216 130 S HN 0.497 nan 8.310 nan 0.000 0.532 131 M N 1.929 121.323 119.600 -0.343 0.000 2.326 131 M HA 0.336 4.830 4.480 0.022 0.000 0.306 131 M C -0.663 175.801 176.300 0.273 0.000 1.054 131 M CA -0.445 54.842 55.300 -0.020 0.000 0.922 131 M CB 0.974 33.611 32.600 0.062 0.000 1.632 131 M HN 0.819 nan 8.290 nan 0.000 0.436 132 C N 4.712 124.254 119.300 0.403 0.000 2.627 132 C HA 0.123 4.596 4.460 0.022 0.000 0.404 132 C C 1.661 176.746 174.990 0.158 0.000 1.340 132 C CA -0.043 59.194 59.018 0.365 0.000 1.758 132 C CB -0.688 27.287 27.740 0.391 0.000 2.501 132 C HN 1.035 nan 8.230 nan 0.000 0.588 133 E N 2.328 122.525 120.200 -0.005 0.000 2.418 133 E HA -0.174 4.189 4.350 0.022 0.000 0.197 133 E C 0.876 177.456 176.600 -0.033 0.000 1.026 133 E CA 1.353 57.735 56.400 -0.031 0.000 0.862 133 E CB -0.214 29.455 29.700 -0.051 0.000 0.799 133 E HN 0.977 nan 8.360 nan 0.000 0.518 134 H N -1.038 118.036 119.070 0.006 0.000 2.520 134 H HA 0.140 4.708 4.556 0.020 0.000 0.279 134 H C 0.829 175.913 175.328 -0.407 0.000 0.990 134 H CA 1.103 57.025 56.048 -0.211 0.000 1.288 134 H CB 0.306 29.889 29.762 -0.298 0.000 1.446 134 H HN 0.318 nan 8.280 nan 0.000 0.538 135 H N -0.698 118.486 119.070 0.190 0.000 3.170 135 H HA 0.267 4.834 4.556 0.018 0.000 0.264 135 H C 0.116 175.527 175.328 0.138 0.000 1.113 135 H CA -0.070 56.067 56.048 0.148 0.000 1.194 135 H CB 0.986 30.831 29.762 0.138 0.000 1.553 135 H HN -0.015 nan 8.280 nan 0.000 0.538 136 L N 0.878 122.238 121.223 0.227 0.000 3.717 136 L HA -0.181 4.173 4.340 0.022 0.000 0.411 136 L C -1.083 175.915 176.870 0.213 0.000 1.233 136 L CA -0.050 54.914 54.840 0.205 0.000 0.917 136 L CB -1.847 40.323 42.059 0.185 0.000 1.902 136 L HN 0.066 nan 8.230 nan 0.000 0.894 137 V N -0.130 119.918 119.914 0.224 0.000 2.628 137 V HA 0.564 4.698 4.120 0.022 0.000 0.306 137 V C -1.732 174.454 176.094 0.154 0.000 1.045 137 V CA -1.306 61.099 62.300 0.174 0.000 0.905 137 V CB 2.209 34.132 31.823 0.166 0.000 0.997 137 V HN -0.025 nan 8.190 nan 0.000 0.436 138 P HA 0.285 nan 4.420 nan 0.000 0.275 138 P C -1.176 176.158 177.300 0.057 0.000 1.228 138 P CA -0.100 62.980 63.100 -0.035 0.000 0.786 138 P CB 0.652 32.236 31.700 -0.193 0.000 0.927 139 F N 0.909 120.781 119.950 -0.130 0.000 2.507 139 F HA 0.687 5.226 4.527 0.020 0.000 0.325 139 F C -1.057 174.617 175.800 -0.211 0.000 1.116 139 F CA -1.337 56.500 58.000 -0.271 0.000 0.930 139 F CB 1.063 39.648 39.000 -0.692 0.000 1.146 139 F HN 0.003 nan 8.300 nan 0.000 0.447 140 V N 2.795 122.673 119.914 -0.061 0.000 2.919 140 V HA 1.028 5.162 4.120 0.022 0.000 0.316 140 V C 0.218 176.257 176.094 -0.092 0.000 1.077 140 V CA -0.066 62.170 62.300 -0.107 0.000 0.977 140 V CB 1.220 33.054 31.823 0.018 0.000 1.039 140 V HN 1.351 nan 8.190 nan 0.000 0.441 141 G N 2.245 110.930 108.800 -0.190 0.000 2.392 141 G HA2 0.429 4.403 3.960 0.022 0.000 0.260 141 G HA3 0.429 4.403 3.960 0.022 0.000 0.260 141 G C -1.613 173.147 174.900 -0.233 0.000 1.226 141 G CA -0.866 44.147 45.100 -0.144 0.000 0.913 141 G HN 0.557 nan 8.290 nan 0.000 0.483 142 R N -1.128 119.251 120.500 -0.202 0.000 2.795 142 R HA 0.711 5.064 4.340 0.022 0.000 0.275 142 R C -1.280 174.780 176.300 -0.400 0.000 0.981 142 R CA -0.749 55.173 56.100 -0.297 0.000 0.917 142 R CB 2.721 32.863 30.300 -0.263 0.000 1.202 142 R HN 0.371 nan 8.270 nan 0.000 0.469 143 V N 2.424 122.080 119.914 -0.429 0.000 2.555 143 V HA 0.397 4.530 4.120 0.022 0.000 0.302 143 V C -0.594 175.232 176.094 -0.447 0.000 1.038 143 V CA -0.845 61.246 62.300 -0.348 0.000 0.887 143 V CB 1.749 33.476 31.823 -0.159 0.000 0.991 143 V HN 0.675 nan 8.190 nan 0.000 0.434 144 H N 4.689 123.799 119.070 0.066 0.000 2.658 144 H HA 0.618 5.187 4.556 0.022 0.000 0.337 144 H C -0.837 174.646 175.328 0.258 0.000 1.009 144 H CA -0.413 55.708 56.048 0.121 0.000 1.231 144 H CB 2.053 31.843 29.762 0.046 0.000 1.508 144 H HN 0.468 nan 8.280 nan 0.000 0.517 145 I N 1.533 122.322 120.570 0.365 0.000 2.569 145 I HA 0.575 4.758 4.170 0.022 0.000 0.296 145 I C 0.389 176.671 176.117 0.275 0.000 1.028 145 I CA -0.685 60.776 61.300 0.269 0.000 1.082 145 I CB 2.528 40.622 38.000 0.157 0.000 1.264 145 I HN 0.618 nan 8.210 nan 0.000 0.429 146 G N 4.230 112.963 108.800 -0.111 0.000 2.706 146 G HA2 0.718 4.691 3.960 0.022 0.000 0.297 146 G HA3 0.718 4.691 3.960 0.022 0.000 0.297 146 G C -2.006 172.665 174.900 -0.382 0.000 1.403 146 G CA -0.430 44.516 45.100 -0.256 0.000 0.954 146 G HN 0.604 nan 8.290 nan 0.000 0.500 147 Y N -0.845 119.382 120.300 -0.122 0.000 2.558 147 Y HA 0.668 5.232 4.550 0.022 0.000 0.333 147 Y C -1.582 174.426 175.900 0.180 0.000 1.125 147 Y CA -1.649 56.401 58.100 -0.083 0.000 1.039 147 Y CB 1.434 39.817 38.460 -0.127 0.000 1.331 147 Y HN 0.465 nan 8.280 nan 0.000 0.456 148 L N 5.768 127.218 121.223 0.379 0.000 2.288 148 L HA 0.423 4.777 4.340 0.022 0.000 0.283 148 L C -2.250 174.760 176.870 0.234 0.000 1.072 148 L CA -2.005 52.963 54.840 0.214 0.000 0.862 148 L CB 1.400 43.561 42.059 0.171 0.000 1.245 148 L HN 0.476 nan 8.230 nan 0.000 0.432 149 P HA -0.057 nan 4.420 nan 0.000 0.267 149 P C -0.833 176.549 177.300 0.137 0.000 1.200 149 P CA -0.014 63.253 63.100 0.278 0.000 0.772 149 P CB 0.760 32.663 31.700 0.339 0.000 0.855 150 N N 2.362 121.130 118.700 0.115 0.000 3.114 150 N HA 0.045 4.798 4.740 0.022 0.000 0.289 150 N C 0.081 175.633 175.510 0.070 0.000 1.519 150 N CA -0.539 52.552 53.050 0.069 0.000 1.026 150 N CB -0.021 38.497 38.487 0.052 0.000 1.306 150 N HN 0.203 nan 8.380 nan 0.000 0.495 151 K N -0.946 119.505 120.400 0.085 0.000 4.018 151 K HA -0.247 4.086 4.320 0.022 0.000 0.416 151 K C -0.180 176.494 176.600 0.122 0.000 0.464 151 K CA 1.447 57.790 56.287 0.093 0.000 1.816 151 K CB -0.953 31.585 32.500 0.064 0.000 0.928 151 K HN 0.529 nan 8.250 nan 0.000 0.497 152 Q N 1.532 121.397 119.800 0.108 0.000 2.288 152 Q HA 0.454 4.808 4.340 0.022 0.000 0.258 152 Q C -0.335 175.761 176.000 0.160 0.000 0.957 152 Q CA -0.291 55.576 55.803 0.108 0.000 0.919 152 Q CB 1.475 30.243 28.738 0.050 0.000 1.185 152 Q HN 0.045 nan 8.270 nan 0.000 0.408 153 V N 3.566 123.594 119.914 0.190 0.000 2.881 153 V HA 0.426 4.559 4.120 0.022 0.000 0.316 153 V C -0.315 175.883 176.094 0.174 0.000 1.070 153 V CA -0.859 61.597 62.300 0.259 0.000 0.976 153 V CB 1.941 33.920 31.823 0.259 0.000 1.038 153 V HN 0.654 nan 8.190 nan 0.000 0.446 154 L N 2.215 123.531 121.223 0.155 0.000 2.307 154 L HA 0.676 5.029 4.340 0.022 0.000 0.284 154 L C 0.698 177.658 176.870 0.151 0.000 1.023 154 L CA -0.353 54.529 54.840 0.071 0.000 0.810 154 L CB 1.411 43.396 42.059 -0.124 0.000 1.231 154 L HN 0.837 nan 8.230 nan 0.000 0.423 155 G N 3.442 112.340 108.800 0.164 0.000 2.483 155 G HA2 0.225 4.199 3.960 0.022 0.000 0.248 155 G HA3 0.225 4.199 3.960 0.022 0.000 0.248 155 G C 0.890 175.852 174.900 0.104 0.000 1.248 155 G CA -0.518 44.676 45.100 0.158 0.000 0.838 155 G HN 0.770 nan 8.290 nan 0.000 0.566 156 L N 1.570 122.842 121.223 0.082 0.000 2.079 156 L HA -0.163 4.190 4.340 0.022 0.000 0.210 156 L C 3.121 180.027 176.870 0.059 0.000 1.081 156 L CA 1.641 56.522 54.840 0.068 0.000 0.752 156 L CB -0.368 41.722 42.059 0.051 0.000 0.896 156 L HN 0.650 nan 8.230 nan 0.000 0.433 157 S N -0.014 115.723 115.700 0.062 0.000 2.356 157 S HA -0.201 4.282 4.470 0.022 0.000 0.223 157 S C 2.021 176.648 174.600 0.045 0.000 1.032 157 S CA 1.529 59.761 58.200 0.053 0.000 1.005 157 S CB 0.053 63.289 63.200 0.061 0.000 0.867 157 S HN 0.227 nan 8.310 nan 0.000 0.449 158 K N 1.056 121.486 120.400 0.051 0.000 2.057 158 K HA 0.104 4.437 4.320 0.022 0.000 0.206 158 K C 1.950 178.564 176.600 0.023 0.000 1.050 158 K CA 0.961 57.267 56.287 0.031 0.000 0.935 158 K CB -0.928 31.590 32.500 0.029 0.000 0.715 158 K HN 0.325 nan 8.250 nan 0.000 0.439 159 L N 0.621 121.864 121.223 0.033 0.000 2.012 159 L HA -0.204 4.149 4.340 0.022 0.000 0.210 159 L C 2.025 178.912 176.870 0.029 0.000 1.073 159 L CA 2.142 57.000 54.840 0.031 0.000 0.748 159 L CB -0.875 41.218 42.059 0.057 0.000 0.891 159 L HN 0.212 nan 8.230 nan 0.000 0.431 160 A N -0.669 122.170 122.820 0.031 0.000 1.883 160 A HA -0.289 4.044 4.320 0.022 0.000 0.217 160 A C 2.523 180.114 177.584 0.012 0.000 1.186 160 A CA 2.037 54.089 52.037 0.024 0.000 0.624 160 A CB -0.707 18.312 19.000 0.032 0.000 0.822 160 A HN 0.490 nan 8.150 nan 0.000 0.444 161 R N -0.491 120.014 120.500 0.007 0.000 2.091 161 R HA -0.095 4.258 4.340 0.022 0.000 0.238 161 R C 1.996 178.280 176.300 -0.027 0.000 1.136 161 R CA 1.687 57.778 56.100 -0.015 0.000 0.959 161 R CB -0.400 29.892 30.300 -0.014 0.000 0.856 161 R HN 0.610 nan 8.270 nan 0.000 0.437 162 I N -0.057 120.517 120.570 0.005 0.000 2.226 162 I HA -0.273 3.911 4.170 0.022 0.000 0.245 162 I C 2.139 178.310 176.117 0.090 0.000 1.100 162 I CA 1.098 62.430 61.300 0.052 0.000 1.374 162 I CB -0.171 37.875 38.000 0.077 0.000 1.057 162 I HN 0.054 nan 8.210 nan 0.000 0.413 163 V N 0.563 120.507 119.914 0.050 0.000 2.407 163 V HA -0.263 3.870 4.120 0.022 0.000 0.248 163 V C 2.460 178.552 176.094 -0.003 0.000 1.055 163 V CA 1.946 64.268 62.300 0.037 0.000 1.049 163 V CB -0.578 31.242 31.823 -0.006 0.000 0.662 163 V HN 0.397 nan 8.190 nan 0.000 0.455 164 E N 0.596 120.775 120.200 -0.034 0.000 2.051 164 E HA -0.180 4.184 4.350 0.022 0.000 0.192 164 E C 2.008 178.519 176.600 -0.149 0.000 0.991 164 E CA 1.566 57.923 56.400 -0.073 0.000 0.799 164 E CB -0.340 29.324 29.700 -0.061 0.000 0.748 164 E HN 0.568 nan 8.360 nan 0.000 0.449 165 I N -0.376 120.071 120.570 -0.205 0.000 2.151 165 I HA -0.321 3.862 4.170 0.022 0.000 0.243 165 I C 1.788 177.603 176.117 -0.503 0.000 1.080 165 I CA 1.533 62.599 61.300 -0.390 0.000 1.339 165 I CB -0.330 37.347 38.000 -0.538 0.000 1.039 165 I HN 0.231 nan 8.210 nan 0.000 0.409 166 Y N 0.246 120.478 120.300 -0.114 0.000 2.448 166 Y HA -0.115 4.448 4.550 0.022 0.000 0.289 166 Y C 2.884 178.702 175.900 -0.137 0.000 1.114 166 Y CA 0.937 58.965 58.100 -0.119 0.000 1.235 166 Y CB -0.255 38.162 38.460 -0.073 0.000 1.045 166 Y HN 0.198 nan 8.280 nan 0.000 0.554 167 S N 0.333 116.018 115.700 -0.026 0.000 2.414 167 S HA -0.039 4.445 4.470 0.022 0.000 0.227 167 S C 1.156 175.660 174.600 -0.159 0.000 1.022 167 S CA 0.230 58.372 58.200 -0.098 0.000 0.958 167 S CB -0.248 62.876 63.200 -0.126 0.000 0.797 167 S HN 0.258 nan 8.310 nan 0.000 0.493 168 R N 2.175 122.567 120.500 -0.181 0.000 4.556 168 R HA 0.406 4.759 4.340 0.022 0.000 0.197 168 R C -0.275 175.844 176.300 -0.301 0.000 1.791 168 R CA 0.120 56.100 56.100 -0.199 0.000 1.526 168 R CB -0.245 29.918 30.300 -0.229 0.000 1.410 168 R HN 0.453 nan 8.270 nan 0.000 0.826 169 R N 0.112 120.447 120.500 -0.276 0.000 2.747 169 R HA 0.367 4.721 4.340 0.022 0.000 0.272 169 R C -0.800 175.466 176.300 -0.058 0.000 1.032 169 R CA -1.071 54.777 56.100 -0.419 0.000 0.896 169 R CB 1.150 31.072 30.300 -0.631 0.000 1.253 169 R HN 0.094 nan 8.270 nan 0.000 0.461 170 L N 2.610 123.915 121.223 0.137 0.000 2.361 170 L HA 0.251 4.605 4.340 0.022 0.000 0.278 170 L C 0.167 177.125 176.870 0.147 0.000 1.113 170 L CA 0.075 55.021 54.840 0.176 0.000 0.849 170 L CB 0.346 42.538 42.059 0.222 0.000 1.155 170 L HN 0.340 nan 8.230 nan 0.000 0.452 171 Q N 2.434 122.339 119.800 0.175 0.000 2.668 171 Q HA 0.652 5.006 4.340 0.022 0.000 0.298 171 Q C -1.272 174.827 176.000 0.164 0.000 1.071 171 Q CA -0.781 55.141 55.803 0.198 0.000 0.789 171 Q CB 3.247 32.141 28.738 0.261 0.000 1.497 171 Q HN 0.313 nan 8.270 nan 0.000 0.460 172 V N 1.375 121.353 119.914 0.107 0.000 2.577 172 V HA 0.117 4.250 4.120 0.022 0.000 0.303 172 V C 0.991 177.099 176.094 0.022 0.000 1.042 172 V CA -0.263 62.022 62.300 -0.025 0.000 0.872 172 V CB 1.845 33.653 31.823 -0.024 0.000 0.998 172 V HN 0.777 nan 8.190 nan 0.000 0.423 173 Q N 2.256 121.993 119.800 -0.105 0.000 2.173 173 Q HA -0.267 4.086 4.340 0.022 0.000 0.208 173 Q C 1.497 177.519 176.000 0.037 0.000 0.989 173 Q CA 2.652 58.451 55.803 -0.007 0.000 0.872 173 Q CB 0.346 29.035 28.738 -0.081 0.000 0.909 173 Q HN 0.910 nan 8.270 nan 0.000 0.420 174 E N -0.187 120.018 120.200 0.008 0.000 2.106 174 E HA -0.169 4.194 4.350 0.022 0.000 0.192 174 E C 1.833 178.438 176.600 0.009 0.000 0.984 174 E CA 1.023 57.430 56.400 0.011 0.000 0.806 174 E CB -0.215 29.488 29.700 0.005 0.000 0.750 174 E HN 0.250 nan 8.360 nan 0.000 0.458 175 R N 0.519 121.029 120.500 0.017 0.000 2.066 175 R HA -0.101 4.253 4.340 0.022 0.000 0.232 175 R C 2.205 178.497 176.300 -0.013 0.000 1.131 175 R CA 0.963 57.066 56.100 0.005 0.000 0.955 175 R CB -0.361 29.957 30.300 0.029 0.000 0.851 175 R HN 0.232 nan 8.270 nan 0.000 0.432 176 L N 1.139 122.384 121.223 0.038 0.000 2.043 176 L HA -0.192 4.161 4.340 0.022 0.000 0.212 176 L C 1.917 178.776 176.870 -0.019 0.000 1.075 176 L CA 2.219 57.084 54.840 0.041 0.000 0.752 176 L CB -0.893 41.245 42.059 0.132 0.000 0.891 176 L HN 0.208 nan 8.230 nan 0.000 0.432 177 T N -0.600 113.954 114.554 -0.001 0.000 2.708 177 T HA -0.205 4.158 4.350 0.022 0.000 0.266 177 T C 1.921 176.584 174.700 -0.062 0.000 1.037 177 T CA 1.858 63.949 62.100 -0.015 0.000 1.146 177 T CB -0.175 68.700 68.868 0.013 0.000 0.865 177 T HN 0.337 nan 8.240 nan 0.000 0.435 178 K N 0.800 121.157 120.400 -0.071 0.000 2.057 178 K HA -0.070 4.263 4.320 0.022 0.000 0.207 178 K C 2.698 179.188 176.600 -0.182 0.000 1.049 178 K CA 1.163 57.391 56.287 -0.099 0.000 0.931 178 K CB -0.115 32.341 32.500 -0.073 0.000 0.714 178 K HN 0.419 nan 8.250 nan 0.000 0.440 179 Q N 0.456 120.091 119.800 -0.274 0.000 2.084 179 Q HA -0.144 4.209 4.340 0.022 0.000 0.202 179 Q C 2.139 177.775 176.000 -0.606 0.000 0.978 179 Q CA 1.345 56.807 55.803 -0.568 0.000 0.844 179 Q CB -0.145 28.061 28.738 -0.888 0.000 0.898 179 Q HN 0.350 nan 8.270 nan 0.000 0.426 180 I N 0.579 120.925 120.570 -0.372 0.000 2.226 180 I HA -0.270 3.914 4.170 0.022 0.000 0.245 180 I C 2.447 178.473 176.117 -0.152 0.000 1.100 180 I CA 0.908 62.095 61.300 -0.190 0.000 1.374 180 I CB -0.444 37.513 38.000 -0.072 0.000 1.057 180 I HN 0.169 nan 8.210 nan 0.000 0.413 181 A N 0.517 123.248 122.820 -0.148 0.000 1.877 181 A HA -0.151 4.183 4.320 0.022 0.000 0.216 181 A C 2.421 179.921 177.584 -0.140 0.000 1.186 181 A CA 1.763 53.717 52.037 -0.138 0.000 0.620 181 A CB -0.970 17.957 19.000 -0.122 0.000 0.822 181 A HN 0.236 nan 8.150 nan 0.000 0.443 182 V N -0.148 119.677 119.914 -0.149 0.000 2.427 182 V HA -0.221 3.912 4.120 0.022 0.000 0.248 182 V C 3.034 179.062 176.094 -0.109 0.000 1.051 182 V CA 1.815 64.041 62.300 -0.123 0.000 1.048 182 V CB -1.194 30.553 31.823 -0.126 0.000 0.666 182 V HN 0.620 nan 8.190 nan 0.000 0.456 183 A N -0.007 122.736 122.820 -0.128 0.000 1.902 183 A HA -0.172 4.161 4.320 0.022 0.000 0.217 183 A C 2.171 179.719 177.584 -0.060 0.000 1.181 183 A CA 1.894 53.901 52.037 -0.049 0.000 0.623 183 A CB -0.508 18.515 19.000 0.038 0.000 0.818 183 A HN 0.518 nan 8.150 nan 0.000 0.443 184 I N -0.550 119.961 120.570 -0.099 0.000 2.315 184 I HA -0.187 3.997 4.170 0.022 0.000 0.248 184 I C 2.485 178.508 176.117 -0.157 0.000 1.117 184 I CA 1.600 62.810 61.300 -0.150 0.000 1.404 184 I CB -0.643 37.244 38.000 -0.188 0.000 1.071 184 I HN 0.253 nan 8.210 nan 0.000 0.419 185 T N 0.330 114.809 114.554 -0.125 0.000 2.746 185 T HA -0.175 4.189 4.350 0.022 0.000 0.267 185 T C 1.712 176.367 174.700 -0.074 0.000 1.039 185 T CA 1.358 63.399 62.100 -0.098 0.000 1.142 185 T CB -0.254 68.567 68.868 -0.079 0.000 0.866 185 T HN 0.421 nan 8.240 nan 0.000 0.444 186 E N 1.037 121.199 120.200 -0.063 0.000 2.204 186 E HA 0.039 4.402 4.350 0.022 0.000 0.194 186 E C 2.326 178.899 176.600 -0.046 0.000 0.989 186 E CA 0.779 57.153 56.400 -0.043 0.000 0.824 186 E CB -0.119 29.565 29.700 -0.028 0.000 0.756 186 E HN 0.471 nan 8.360 nan 0.000 0.477 187 A N 0.306 123.088 122.820 -0.063 0.000 2.169 187 A HA 0.050 4.383 4.320 0.022 0.000 0.212 187 A C 1.769 179.304 177.584 -0.081 0.000 1.153 187 A CA 0.620 52.617 52.037 -0.067 0.000 0.756 187 A CB 0.119 19.075 19.000 -0.073 0.000 0.813 187 A HN 0.141 nan 8.150 nan 0.000 0.471 188 L N -3.179 117.986 121.223 -0.096 0.000 3.128 188 L HA 0.186 4.539 4.340 0.022 0.000 0.277 188 L C 0.072 176.916 176.870 -0.043 0.000 1.171 188 L CA -0.264 54.523 54.840 -0.087 0.000 1.008 188 L CB 0.244 42.200 42.059 -0.172 0.000 1.442 188 L HN 0.169 nan 8.230 nan 0.000 0.584 189 Q N 1.399 121.175 119.800 -0.040 0.000 2.437 189 Q HA -0.151 4.203 4.340 0.022 0.000 0.354 189 Q C -2.293 173.709 176.000 0.002 0.000 1.402 189 Q CA 0.354 56.147 55.803 -0.017 0.000 1.020 189 Q CB -1.127 27.607 28.738 -0.008 0.000 1.220 189 Q HN 0.288 nan 8.270 nan 0.000 0.368 190 P HA 0.275 nan 4.420 nan 0.000 0.281 190 P C -0.119 177.218 177.300 0.062 0.000 1.281 190 P CA 0.068 63.200 63.100 0.054 0.000 0.811 190 P CB 1.167 32.910 31.700 0.071 0.000 1.154 191 A N 0.028 122.903 122.820 0.091 0.000 2.119 191 A HA 0.391 4.724 4.320 0.022 0.000 0.217 191 A C 1.073 178.726 177.584 0.115 0.000 1.153 191 A CA 1.475 53.561 52.037 0.081 0.000 0.692 191 A CB -1.049 17.994 19.000 0.072 0.000 0.799 191 A HN 0.800 nan 8.150 nan 0.000 0.458 192 G N -2.646 106.250 108.800 0.161 0.000 2.387 192 G HA2 0.508 4.482 3.960 0.022 0.000 0.294 192 G HA3 0.508 4.482 3.960 0.022 0.000 0.294 192 G C -1.509 173.430 174.900 0.066 0.000 1.509 192 G CA 0.202 45.430 45.100 0.213 0.000 0.806 192 G HN 1.294 nan 8.290 nan 0.000 0.546 193 V N -0.668 119.065 119.914 -0.301 0.000 3.048 193 V HA 0.977 5.111 4.120 0.022 0.000 0.303 193 V C -0.303 175.046 176.094 -1.241 0.000 1.214 193 V CA 0.469 62.261 62.300 -0.845 0.000 0.984 193 V CB 2.007 33.616 31.823 -0.357 0.000 1.054 193 V HN 2.108 nan 8.190 nan 0.000 0.430 194 G N 3.207 111.033 108.800 -1.623 0.000 2.591 194 G HA2 0.712 4.685 3.960 0.022 0.000 0.306 194 G HA3 0.712 4.685 3.960 0.022 0.000 0.306 194 G C -1.771 172.890 174.900 -0.398 0.000 1.334 194 G CA -0.660 43.873 45.100 -0.946 0.000 0.981 194 G HN 1.185 nan 8.290 nan 0.000 0.491 195 V N 1.252 121.153 119.914 -0.020 0.000 2.668 195 V HA 0.587 4.720 4.120 0.022 0.000 0.304 195 V C -0.591 175.627 176.094 0.206 0.000 1.071 195 V CA -0.677 61.691 62.300 0.112 0.000 0.894 195 V CB 1.805 33.632 31.823 0.007 0.000 1.008 195 V HN 0.640 nan 8.190 nan 0.000 0.425 196 V N 5.865 125.937 119.914 0.264 0.000 2.656 196 V HA 0.617 4.750 4.120 0.022 0.000 0.307 196 V C -0.540 175.628 176.094 0.123 0.000 1.051 196 V CA -0.454 61.970 62.300 0.206 0.000 0.893 196 V CB 2.160 34.120 31.823 0.228 0.000 0.999 196 V HN 0.716 nan 8.190 nan 0.000 0.426 197 I N 4.075 124.692 120.570 0.079 0.000 2.533 197 I HA 0.514 4.697 4.170 0.022 0.000 0.290 197 I C -0.602 175.542 176.117 0.046 0.000 1.056 197 I CA -0.529 60.782 61.300 0.019 0.000 1.057 197 I CB 2.376 40.393 38.000 0.028 0.000 1.240 197 I HN 0.790 nan 8.210 nan 0.000 0.423 198 E N 5.824 126.037 120.200 0.021 0.000 2.210 198 E HA 0.865 5.228 4.350 0.022 0.000 0.266 198 E C -1.362 175.256 176.600 0.030 0.000 0.883 198 E CA -0.916 55.513 56.400 0.048 0.000 0.761 198 E CB 2.677 32.420 29.700 0.071 0.000 1.156 198 E HN 0.611 nan 8.360 nan 0.000 0.412 199 A N 2.379 125.234 122.820 0.058 0.000 2.594 199 A HA 0.732 5.065 4.320 0.022 0.000 0.291 199 A C -0.872 176.750 177.584 0.064 0.000 1.105 199 A CA -0.805 51.262 52.037 0.049 0.000 0.694 199 A CB 2.217 21.278 19.000 0.102 0.000 1.291 199 A HN 0.503 nan 8.150 nan 0.000 0.410 200 T N 1.545 116.119 114.554 0.034 0.000 2.807 200 T HA 0.499 4.862 4.350 0.022 0.000 0.279 200 T C -0.939 173.779 174.700 0.030 0.000 0.993 200 T CA -0.204 61.941 62.100 0.074 0.000 0.970 200 T CB 0.473 69.376 68.868 0.058 0.000 0.950 200 T HN 0.521 nan 8.240 nan 0.000 0.441 201 H N 3.861 122.980 119.070 0.081 0.000 2.597 201 H HA 0.209 4.778 4.556 0.021 0.000 0.303 201 H C 0.695 176.066 175.328 0.072 0.000 1.057 201 H CA -0.601 55.508 56.048 0.102 0.000 1.261 201 H CB 1.518 31.290 29.762 0.017 0.000 1.397 201 H HN 0.467 nan 8.280 nan 0.000 0.461 202 M N 2.786 122.477 119.600 0.151 0.000 2.149 202 M HA -0.170 4.323 4.480 0.022 0.000 0.261 202 M C 2.544 178.888 176.300 0.073 0.000 1.064 202 M CA 1.295 56.651 55.300 0.093 0.000 1.102 202 M CB -0.389 32.255 32.600 0.073 0.000 1.369 202 M HN 0.774 nan 8.290 nan 0.000 0.408 203 C N -1.432 117.921 119.300 0.089 0.000 2.419 203 C HA -0.061 4.413 4.460 0.022 0.000 0.283 203 C C 2.403 177.338 174.990 -0.092 0.000 1.373 203 C CA 0.639 59.638 59.018 -0.032 0.000 1.781 203 C CB -1.224 26.468 27.740 -0.081 0.000 1.886 203 C HN 0.596 nan 8.230 nan 0.000 0.520 204 M N 0.790 120.389 119.600 -0.002 0.000 2.556 204 M HA 0.226 4.719 4.480 0.022 0.000 0.264 204 M C 2.143 178.446 176.300 0.005 0.000 1.163 204 M CA 1.169 56.459 55.300 -0.017 0.000 1.186 204 M CB -0.523 32.082 32.600 0.009 0.000 1.321 204 M HN 0.177 nan 8.290 nan 0.000 0.485 205 V N 0.597 120.532 119.914 0.035 0.000 2.287 205 V HA -0.238 3.896 4.120 0.022 0.000 0.248 205 V C 1.809 177.914 176.094 0.018 0.000 1.053 205 V CA 1.593 63.912 62.300 0.032 0.000 1.027 205 V CB -0.623 31.227 31.823 0.045 0.000 0.646 205 V HN 0.464 nan 8.190 nan 0.000 0.447 206 M N 0.109 119.718 119.600 0.015 0.000 2.915 206 M HA 0.140 4.634 4.480 0.022 0.000 0.206 206 M C 0.436 176.736 176.300 -0.000 0.000 1.271 206 M CA 0.847 56.154 55.300 0.011 0.000 1.122 206 M CB -0.321 32.289 32.600 0.017 0.000 1.655 206 M HN 0.215 nan 8.290 nan 0.000 0.434 207 R N -0.215 120.283 120.500 -0.004 0.000 2.522 207 R HA 0.374 4.728 4.340 0.022 0.000 0.418 207 R C -0.220 176.078 176.300 -0.004 0.000 0.973 207 R CA -0.410 55.684 56.100 -0.009 0.000 1.096 207 R CB 1.131 31.414 30.300 -0.028 0.000 1.449 207 R HN 0.496 nan 8.270 nan 0.000 0.622 212 M N 3.434 123.051 119.600 0.029 0.000 2.337 212 M HA -0.126 4.368 4.480 0.022 0.000 0.261 212 M C 1.142 177.462 176.300 0.033 0.000 1.067 212 M CA 2.131 57.451 55.300 0.033 0.000 1.074 212 M CB -0.583 32.034 32.600 0.027 0.000 1.395 212 M HN 0.391 nan 8.290 nan 0.000 0.431 213 N N -2.160 116.557 118.700 0.028 0.000 2.409 213 N HA 0.004 4.757 4.740 0.022 0.000 0.174 213 N C 0.646 176.173 175.510 0.029 0.000 1.037 213 N CA 0.326 53.392 53.050 0.026 0.000 0.898 213 N CB -0.278 38.221 38.487 0.019 0.000 1.010 213 N HN 0.256 nan 8.380 nan 0.000 0.445 214 S N 0.637 116.356 115.700 0.032 0.000 2.537 214 S HA 0.094 4.577 4.470 0.022 0.000 0.286 214 S C -0.516 174.115 174.600 0.051 0.000 1.299 214 S CA -0.156 58.065 58.200 0.034 0.000 1.067 214 S CB 0.326 63.543 63.200 0.029 0.000 0.864 214 S HN 0.216 nan 8.310 nan 0.000 0.494 215 K N 2.702 123.131 120.400 0.048 0.000 2.426 215 K HA 0.414 4.747 4.320 0.022 0.000 0.251 215 K C -1.059 175.579 176.600 0.064 0.000 0.941 215 K CA -0.765 55.560 56.287 0.064 0.000 0.808 215 K CB 2.132 34.663 32.500 0.051 0.000 1.265 215 K HN 0.489 nan 8.250 nan 0.000 0.432 216 T N 1.568 116.177 114.554 0.092 0.000 2.771 216 T HA 0.356 4.720 4.350 0.022 0.000 0.281 216 T C -0.682 174.059 174.700 0.067 0.000 0.982 216 T CA -0.603 61.540 62.100 0.073 0.000 0.978 216 T CB 1.035 69.961 68.868 0.096 0.000 0.930 216 T HN 0.153 nan 8.240 nan 0.000 0.447 217 V N 4.480 124.423 119.914 0.048 0.000 2.409 217 V HA 0.628 4.761 4.120 0.022 0.000 0.291 217 V C 0.368 176.490 176.094 0.047 0.000 1.020 217 V CA -0.871 61.460 62.300 0.052 0.000 0.848 217 V CB 1.487 33.338 31.823 0.047 0.000 0.990 217 V HN 1.096 nan 8.190 nan 0.000 0.430 218 T N 1.055 115.642 114.554 0.054 0.000 2.924 218 T HA 0.890 5.253 4.350 0.022 0.000 0.291 218 T C -0.296 174.444 174.700 0.066 0.000 1.045 218 T CA -0.634 61.495 62.100 0.050 0.000 1.015 218 T CB 2.054 70.946 68.868 0.040 0.000 1.103 218 T HN 0.882 nan 8.240 nan 0.000 0.496 219 S N 0.106 115.845 115.700 0.065 0.000 2.579 219 S HA 0.771 5.255 4.470 0.022 0.000 0.272 219 S C -1.214 173.424 174.600 0.065 0.000 1.141 219 S CA -0.836 57.417 58.200 0.089 0.000 0.843 219 S CB 1.862 65.134 63.200 0.120 0.000 1.122 219 S HN 0.877 nan 8.310 nan 0.000 0.468 220 T N 3.276 117.867 114.554 0.061 0.000 3.031 220 T HA 0.516 4.880 4.350 0.022 0.000 0.305 220 T C -1.124 173.586 174.700 0.016 0.000 0.985 220 T CA -0.578 61.536 62.100 0.024 0.000 1.008 220 T CB 1.090 69.948 68.868 -0.016 0.000 1.005 220 T HN 0.640 nan 8.240 nan 0.000 0.444 221 M N 4.631 124.256 119.600 0.042 0.000 2.181 221 M HA 0.540 5.034 4.480 0.022 0.000 0.323 221 M C -0.955 175.373 176.300 0.046 0.000 1.004 221 M CA -0.527 54.813 55.300 0.065 0.000 0.941 221 M CB 1.211 33.912 32.600 0.168 0.000 1.579 221 M HN 0.436 nan 8.290 nan 0.000 0.427 222 L N 1.184 122.410 121.223 0.007 0.000 2.333 222 L HA 0.929 5.282 4.340 0.022 0.000 0.269 222 L C 1.061 177.977 176.870 0.076 0.000 1.010 222 L CA -0.588 54.262 54.840 0.016 0.000 0.818 222 L CB 1.851 43.886 42.059 -0.040 0.000 1.306 222 L HN 0.930 nan 8.230 nan 0.000 0.430 223 G N 0.905 109.745 108.800 0.066 0.000 2.574 223 G HA2 -0.313 3.661 3.960 0.022 0.000 0.286 223 G HA3 -0.313 3.661 3.960 0.022 0.000 0.286 223 G C 0.860 175.826 174.900 0.110 0.000 1.212 223 G CA 0.661 45.811 45.100 0.083 0.000 0.979 223 G HN 1.011 nan 8.290 nan 0.000 0.557 224 V N -2.279 117.709 119.914 0.123 0.000 2.720 224 V HA 0.053 4.186 4.120 0.022 0.000 0.256 224 V C 2.468 178.595 176.094 0.054 0.000 1.082 224 V CA 2.875 65.213 62.300 0.062 0.000 1.101 224 V CB -0.902 30.927 31.823 0.010 0.000 0.693 224 V HN 0.633 nan 8.190 nan 0.000 0.479 225 F N 0.749 120.683 119.950 -0.025 0.000 2.293 225 F HA 0.036 4.577 4.527 0.022 0.000 0.300 225 F C 2.751 178.553 175.800 0.003 0.000 1.086 225 F CA 2.023 60.007 58.000 -0.026 0.000 1.375 225 F CB -0.122 38.832 39.000 -0.077 0.000 1.045 225 F HN 0.106 nan 8.300 nan 0.000 0.516 226 R N 0.271 120.876 120.500 0.175 0.000 2.075 226 R HA -0.049 4.305 4.340 0.022 0.000 0.220 226 R C 1.799 178.137 176.300 0.062 0.000 1.118 226 R CA 1.074 57.237 56.100 0.105 0.000 0.986 226 R CB -0.033 30.314 30.300 0.078 0.000 0.884 226 R HN 0.052 nan 8.270 nan 0.000 0.439 227 E N 0.657 120.885 120.200 0.047 0.000 2.230 227 E HA -0.055 4.309 4.350 0.022 0.000 0.192 227 E C -0.333 176.271 176.600 0.007 0.000 0.987 227 E CA 0.528 56.942 56.400 0.024 0.000 0.841 227 E CB -0.023 29.689 29.700 0.020 0.000 0.783 227 E HN 0.256 nan 8.360 nan 0.000 0.481 228 D N 1.284 121.679 120.400 -0.009 0.000 2.427 228 D HA 0.089 4.742 4.640 0.022 0.000 0.226 228 D C -1.650 174.626 176.300 -0.039 0.000 1.076 228 D CA -2.498 51.482 54.000 -0.033 0.000 0.849 228 D CB 1.575 42.339 40.800 -0.060 0.000 1.052 228 D HN -0.208 nan 8.370 nan 0.000 0.515 229 P HA -0.168 nan 4.420 nan 0.000 0.220 229 P C 0.886 178.169 177.300 -0.029 0.000 1.148 229 P CA 0.774 63.867 63.100 -0.013 0.000 0.803 229 P CB 0.497 32.195 31.700 -0.005 0.000 0.782 230 K N -0.359 120.014 120.400 -0.045 0.000 2.057 230 K HA -0.024 4.310 4.320 0.022 0.000 0.206 230 K C 2.181 178.729 176.600 -0.086 0.000 1.050 230 K CA 1.353 57.608 56.287 -0.054 0.000 0.935 230 K CB -1.312 31.157 32.500 -0.052 0.000 0.715 230 K HN 0.164 nan 8.250 nan 0.000 0.439 231 T N 1.378 115.845 114.554 -0.145 0.000 2.737 231 T HA -0.128 4.236 4.350 0.022 0.000 0.265 231 T C 1.985 176.520 174.700 -0.276 0.000 1.038 231 T CA 1.158 63.089 62.100 -0.282 0.000 1.144 231 T CB -0.080 68.526 68.868 -0.437 0.000 0.866 231 T HN 0.278 nan 8.240 nan 0.000 0.434 232 R N 0.947 121.355 120.500 -0.153 0.000 2.083 232 R HA -0.137 4.216 4.340 0.022 0.000 0.237 232 R C 2.292 178.649 176.300 0.095 0.000 1.137 232 R CA 1.788 57.913 56.100 0.041 0.000 0.951 232 R CB -0.139 30.206 30.300 0.076 0.000 0.851 232 R HN 0.483 nan 8.270 nan 0.000 0.434 233 E N 0.028 120.243 120.200 0.024 0.000 2.058 233 E HA -0.256 4.108 4.350 0.022 0.000 0.194 233 E C 1.939 178.546 176.600 0.011 0.000 0.997 233 E CA 1.701 58.108 56.400 0.013 0.000 0.801 233 E CB -0.080 29.616 29.700 -0.007 0.000 0.746 233 E HN 0.450 nan 8.360 nan 0.000 0.450 234 E N 0.169 120.370 120.200 0.002 0.000 2.058 234 E HA -0.246 4.117 4.350 0.022 0.000 0.194 234 E C 1.909 178.553 176.600 0.073 0.000 0.997 234 E CA 1.145 57.551 56.400 0.010 0.000 0.801 234 E CB -0.194 29.494 29.700 -0.020 0.000 0.746 234 E HN 0.216 nan 8.360 nan 0.000 0.450 235 F N 1.473 121.392 119.950 -0.052 0.000 2.095 235 F HA -0.159 4.381 4.527 0.022 0.000 0.298 235 F C 1.872 177.695 175.800 0.038 0.000 1.104 235 F CA 1.514 59.539 58.000 0.042 0.000 1.232 235 F CB -0.464 38.644 39.000 0.180 0.000 0.987 235 F HN 0.033 nan 8.300 nan 0.000 0.475 236 L N -0.663 120.463 121.223 -0.162 0.000 2.191 236 L HA -0.210 4.144 4.340 0.022 0.000 0.212 236 L C 2.297 179.038 176.870 -0.216 0.000 1.103 236 L CA 1.603 56.269 54.840 -0.290 0.000 0.769 236 L CB -1.139 40.848 42.059 -0.120 0.000 0.908 236 L HN 0.177 nan 8.230 nan 0.000 0.438 237 T N -0.094 114.389 114.554 -0.118 0.000 2.812 237 T HA -0.082 4.281 4.350 0.022 0.000 0.264 237 T C 1.711 176.351 174.700 -0.100 0.000 1.042 237 T CA 0.828 62.875 62.100 -0.089 0.000 1.140 237 T CB -0.014 68.826 68.868 -0.046 0.000 0.870 237 T HN 0.024 nan 8.240 nan 0.000 0.445 238 L N 1.342 122.514 121.223 -0.086 0.000 2.551 238 L HA 0.213 4.567 4.340 0.022 0.000 0.228 238 L C 1.934 178.732 176.870 -0.122 0.000 1.153 238 L CA 1.038 55.840 54.840 -0.063 0.000 0.851 238 L CB -0.851 41.217 42.059 0.016 0.000 0.959 238 L HN 0.482 nan 8.230 nan 0.000 0.451 239 I N -5.098 115.321 120.570 -0.252 0.000 3.616 239 I HA 0.170 4.353 4.170 0.022 0.000 0.296 239 I C 1.192 177.094 176.117 -0.359 0.000 1.226 239 I CA -0.073 61.011 61.300 -0.361 0.000 1.394 239 I CB -0.001 37.628 38.000 -0.617 0.000 1.171 239 I HN -0.181 nan 8.210 nan 0.000 0.442 240 R N 3.561 123.892 120.500 -0.282 0.000 4.164 240 R HA 0.303 4.657 4.340 0.022 0.000 0.195 240 R C -0.135 176.087 176.300 -0.132 0.000 1.712 240 R CA 0.097 56.075 56.100 -0.204 0.000 1.457 240 R CB -0.434 29.769 30.300 -0.161 0.000 1.387 240 R HN 0.621 nan 8.270 nan 0.000 0.785 241 S N 0.000 115.627 115.700 -0.122 0.000 2.498 241 S HA 0.000 4.483 4.470 0.022 0.000 0.327 241 S CA 0.000 58.155 58.200 -0.075 0.000 1.107 241 S CB 0.000 63.162 63.200 -0.064 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517