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 3hrc_1_A DATA FIRST_RESID 76 DATA SEQUENCE KKRPEDFKFG KILGEGSFST VVLARELATS REYAIKILEK RHIIKENKVP DATA SEQUENCE YVTRERDVMS RLDHPFFVKL YFTFQDDEKL YFGLSYAKNG ELLKYIRKIG DATA SEQUENCE SFDETCTRFY TAEIVSALEY LHGKGIIHRD LKPENILLNE DMHIQITDFG DATA SEQUENCE TAKVLSPXXX XARANXFVGT AQYVSPELLT EKSACKSSDL WALGCIIYQL DATA SEQUENCE VAGLPPFRAG NEGLIFAKII KLEYDFPEKF FPKARDLVEK LLVLDATKRL DATA SEQUENCE GCEEMEGYGP LKAHPFFESV TWENLHQQTP PKLT 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 76 K HA 0.000 nan 4.320 nan 0.000 0.191 76 K C 0.000 176.508 176.600 -0.153 0.000 0.988 76 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 76 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 77 K N 1.382 121.636 120.400 -0.243 0.000 2.168 77 K HA 0.464 4.789 4.320 0.007 0.000 0.258 77 K C 0.159 176.235 176.600 -0.874 0.000 1.010 77 K CA -0.322 55.636 56.287 -0.547 0.000 0.929 77 K CB 0.870 32.964 32.500 -0.678 0.000 0.998 77 K HN 0.376 nan 8.250 nan 0.000 0.479 78 R N 0.075 120.022 120.500 -0.921 0.000 2.836 78 R HA 0.306 4.651 4.340 0.007 0.000 0.269 78 R C -2.564 173.375 176.300 -0.603 0.000 1.010 78 R CA -1.935 53.678 56.100 -0.813 0.000 0.930 78 R CB 0.312 30.421 30.300 -0.320 0.000 1.218 78 R HN 0.132 nan 8.270 nan 0.000 0.473 79 P HA -0.177 nan 4.420 nan 0.000 0.216 79 P C 0.266 177.713 177.300 0.245 0.000 1.153 79 P CA 1.263 64.471 63.100 0.180 0.000 0.858 79 P CB 0.172 31.968 31.700 0.161 0.000 0.789 80 E N -0.594 119.645 120.200 0.066 0.000 2.333 80 E HA -0.175 4.180 4.350 0.007 0.000 0.200 80 E C 1.276 177.829 176.600 -0.078 0.000 1.010 80 E CA 1.031 57.443 56.400 0.020 0.000 0.841 80 E CB -0.974 28.707 29.700 -0.030 0.000 0.757 80 E HN 0.335 nan 8.360 nan 0.000 0.508 81 D N -0.995 119.286 120.400 -0.199 0.000 2.363 81 D HA 0.009 4.653 4.640 0.007 0.000 0.220 81 D C -0.341 175.511 176.300 -0.747 0.000 0.994 81 D CA 0.538 54.232 54.000 -0.511 0.000 0.890 81 D CB 0.126 40.464 40.800 -0.770 0.000 0.906 81 D HN 0.115 nan 8.370 nan 0.000 0.530 82 F N -0.015 119.818 119.950 -0.195 0.000 2.577 82 F HA 0.330 4.859 4.527 0.005 0.000 0.318 82 F C 0.494 176.143 175.800 -0.251 0.000 1.065 82 F CA -1.218 56.606 58.000 -0.294 0.000 0.929 82 F CB 1.910 40.553 39.000 -0.595 0.000 1.237 82 F HN -0.535 nan 8.300 nan 0.000 0.468 83 K N 2.589 122.962 120.400 -0.044 0.000 2.263 83 K HA 0.456 4.780 4.320 0.007 0.000 0.272 83 K C -1.503 175.057 176.600 -0.066 0.000 1.033 83 K CA -0.365 55.922 56.287 0.001 0.000 0.884 83 K CB 0.516 33.028 32.500 0.019 0.000 1.107 83 K HN 0.469 nan 8.250 nan 0.000 0.460 84 F N 2.087 122.121 119.950 0.140 0.000 2.412 84 F HA 0.306 4.835 4.527 0.004 0.000 0.348 84 F C 1.282 177.123 175.800 0.068 0.000 1.102 84 F CA 0.293 58.358 58.000 0.109 0.000 1.196 84 F CB 1.502 40.566 39.000 0.108 0.000 1.144 84 F HN 0.689 nan 8.300 nan 0.000 0.541 85 G N 2.137 111.053 108.800 0.193 0.000 3.194 85 G HA2 0.364 4.329 3.960 0.007 0.000 0.160 85 G HA3 0.364 4.329 3.960 0.007 0.000 0.160 85 G C -0.899 174.064 174.900 0.105 0.000 1.267 85 G CA -0.945 44.222 45.100 0.111 0.000 0.962 85 G HN 0.573 nan 8.290 nan 0.000 0.612 86 K N -0.136 120.301 120.400 0.062 0.000 2.355 86 K HA 0.368 4.693 4.320 0.007 0.000 0.270 86 K C -0.232 176.404 176.600 0.059 0.000 1.003 86 K CA -0.224 56.096 56.287 0.056 0.000 0.957 86 K CB 1.210 33.738 32.500 0.047 0.000 0.939 86 K HN 0.233 nan 8.250 nan 0.000 0.482 87 I N 3.843 124.444 120.570 0.052 0.000 2.556 87 I HA -0.105 4.069 4.170 0.007 0.000 0.284 87 I C 1.111 177.259 176.117 0.051 0.000 1.114 87 I CA -0.091 61.236 61.300 0.045 0.000 1.418 87 I CB 0.412 38.425 38.000 0.022 0.000 1.394 87 I HN 0.647 nan 8.210 nan 0.000 0.552 88 L N 5.718 126.978 121.223 0.062 0.000 2.202 88 L HA 0.281 4.625 4.340 0.007 0.000 0.205 88 L C 1.068 177.977 176.870 0.065 0.000 1.083 88 L CA 0.355 55.248 54.840 0.089 0.000 0.790 88 L CB -0.285 41.853 42.059 0.133 0.000 0.942 88 L HN 0.832 nan 8.230 nan 0.000 0.452 89 G N -0.739 108.084 108.800 0.038 0.000 2.441 89 G HA2 0.409 4.373 3.960 0.007 0.000 0.294 89 G HA3 0.409 4.373 3.960 0.007 0.000 0.294 89 G C -1.815 173.075 174.900 -0.017 0.000 1.393 89 G CA -0.600 44.508 45.100 0.013 0.000 0.796 89 G HN -0.044 nan 8.290 nan 0.000 0.494 90 E N -1.100 119.079 120.200 -0.036 0.000 2.272 90 E HA 0.586 4.941 4.350 0.007 0.000 0.269 90 E C 0.063 176.609 176.600 -0.090 0.000 0.877 90 E CA -0.756 55.604 56.400 -0.067 0.000 0.755 90 E CB 2.509 32.174 29.700 -0.059 0.000 1.192 90 E HN 0.744 nan 8.360 nan 0.000 0.422 91 G N -0.015 108.697 108.800 -0.146 0.000 2.705 91 G HA2 0.255 4.219 3.960 0.007 0.000 0.299 91 G HA3 0.255 4.219 3.960 0.007 0.000 0.299 91 G C 0.829 175.623 174.900 -0.176 0.000 1.315 91 G CA -0.306 44.673 45.100 -0.201 0.000 1.045 91 G HN 0.506 nan 8.290 nan 0.000 0.517 92 S N -0.894 114.710 115.700 -0.161 0.000 2.399 92 S HA -0.090 4.384 4.470 0.007 0.000 0.231 92 S C 1.218 175.890 174.600 0.120 0.000 1.022 92 S CA 1.650 59.859 58.200 0.016 0.000 0.983 92 S CB -0.394 62.891 63.200 0.141 0.000 0.803 92 S HN 0.935 nan 8.310 nan 0.000 0.480 93 F N 1.328 121.286 119.950 0.013 0.000 2.814 93 F HA 0.685 5.216 4.527 0.006 0.000 0.326 93 F C -0.094 175.669 175.800 -0.062 0.000 1.159 93 F CA -0.713 57.305 58.000 0.030 0.000 1.234 93 F CB 0.050 39.186 39.000 0.227 0.000 1.016 93 F HN 0.240 nan 8.300 nan 0.000 0.510 94 S N -1.082 114.477 115.700 -0.235 0.000 2.567 94 S HA 0.769 5.244 4.470 0.007 0.000 0.270 94 S C -0.937 173.551 174.600 -0.187 0.000 1.152 94 S CA -0.628 57.435 58.200 -0.228 0.000 0.835 94 S CB 1.922 64.938 63.200 -0.307 0.000 1.115 94 S HN 0.082 nan 8.310 nan 0.000 0.459 95 T N 1.383 115.842 114.554 -0.159 0.000 2.881 95 T HA 0.621 4.975 4.350 0.007 0.000 0.290 95 T C -0.926 173.728 174.700 -0.076 0.000 1.000 95 T CA -0.597 61.437 62.100 -0.110 0.000 0.978 95 T CB 1.518 70.321 68.868 -0.109 0.000 0.997 95 T HN 0.690 nan 8.240 nan 0.000 0.443 96 V N 3.645 123.542 119.914 -0.028 0.000 2.370 96 V HA 0.572 4.697 4.120 0.007 0.000 0.283 96 V C -0.241 175.887 176.094 0.057 0.000 1.023 96 V CA -0.635 61.680 62.300 0.025 0.000 0.857 96 V CB 1.418 33.272 31.823 0.050 0.000 0.985 96 V HN 0.725 nan 8.190 nan 0.000 0.443 97 V N 5.654 125.628 119.914 0.100 0.000 2.604 97 V HA 0.441 4.565 4.120 0.007 0.000 0.305 97 V C -0.316 175.857 176.094 0.132 0.000 1.043 97 V CA -0.817 61.567 62.300 0.141 0.000 0.888 97 V CB 2.001 33.961 31.823 0.227 0.000 0.995 97 V HN 0.701 nan 8.190 nan 0.000 0.429 98 L N 4.440 125.688 121.223 0.042 0.000 2.360 98 L HA 0.717 5.061 4.340 0.007 0.000 0.276 98 L C 0.248 177.108 176.870 -0.016 0.000 1.121 98 L CA 0.599 55.378 54.840 -0.102 0.000 0.845 98 L CB 0.501 42.405 42.059 -0.259 0.000 1.143 98 L HN 0.883 nan 8.230 nan 0.000 0.452 99 A N 5.893 128.685 122.820 -0.046 0.000 2.475 99 A HA 0.744 5.068 4.320 0.007 0.000 0.301 99 A C -0.841 176.778 177.584 0.057 0.000 1.059 99 A CA -0.833 51.153 52.037 -0.085 0.000 0.710 99 A CB 1.374 20.159 19.000 -0.360 0.000 1.288 99 A HN 0.627 nan 8.150 nan 0.000 0.408 100 R N 1.471 122.013 120.500 0.070 0.000 2.343 100 R HA 0.261 4.606 4.340 0.007 0.000 0.320 100 R C -0.697 175.693 176.300 0.151 0.000 0.956 100 R CA -0.311 55.850 56.100 0.102 0.000 0.836 100 R CB 1.340 31.650 30.300 0.017 0.000 1.151 100 R HN 0.944 nan 8.270 nan 0.000 0.450 101 E N 4.450 124.760 120.200 0.184 0.000 2.299 101 E HA -0.000 4.354 4.350 0.007 0.000 0.272 101 E C 0.908 177.384 176.600 -0.205 0.000 1.043 101 E CA -0.122 56.156 56.400 -0.203 0.000 0.895 101 E CB 0.709 30.368 29.700 -0.068 0.000 1.011 101 E HN 0.584 nan 8.360 nan 0.000 0.432 102 L N 4.017 125.064 121.223 -0.294 0.000 2.046 102 L HA -0.202 4.143 4.340 0.007 0.000 0.208 102 L C 2.268 179.046 176.870 -0.154 0.000 1.077 102 L CA 1.374 56.105 54.840 -0.182 0.000 0.747 102 L CB -0.467 41.484 42.059 -0.180 0.000 0.896 102 L HN 0.649 nan 8.230 nan 0.000 0.432 103 A N -0.426 122.275 122.820 -0.198 0.000 2.066 103 A HA -0.117 4.207 4.320 0.007 0.000 0.218 103 A C 2.199 179.723 177.584 -0.099 0.000 1.157 103 A CA 1.879 53.828 52.037 -0.148 0.000 0.670 103 A CB -0.488 18.406 19.000 -0.178 0.000 0.804 103 A HN 0.539 nan 8.150 nan 0.000 0.453 104 T N -7.065 107.437 114.554 -0.088 0.000 2.958 104 T HA 0.245 4.600 4.350 0.007 0.000 0.256 104 T C 0.775 175.456 174.700 -0.033 0.000 0.983 104 T CA 1.009 63.083 62.100 -0.042 0.000 0.924 104 T CB 0.131 68.995 68.868 -0.007 0.000 1.136 104 T HN 0.560 nan 8.240 nan 0.000 0.506 105 S N 0.608 116.284 115.700 -0.040 0.000 3.261 105 S HA -0.163 4.312 4.470 0.007 0.000 0.287 105 S C 0.373 174.955 174.600 -0.030 0.000 1.281 105 S CA 0.538 58.720 58.200 -0.030 0.000 1.053 105 S CB -1.430 61.753 63.200 -0.027 0.000 1.251 105 S HN 0.740 nan 8.310 nan 0.000 0.659 106 R N 1.334 121.817 120.500 -0.029 0.000 2.594 106 R HA 0.353 4.697 4.340 0.007 0.000 0.272 106 R C 0.286 176.493 176.300 -0.156 0.000 1.074 106 R CA 0.107 56.131 56.100 -0.126 0.000 1.105 106 R CB 0.489 30.678 30.300 -0.186 0.000 1.008 106 R HN 0.385 nan 8.270 nan 0.000 0.472 107 E N 1.840 121.882 120.200 -0.265 0.000 2.197 107 E HA 0.206 4.561 4.350 0.007 0.000 0.281 107 E C -1.220 175.132 176.600 -0.413 0.000 0.995 107 E CA -0.282 55.997 56.400 -0.202 0.000 0.808 107 E CB 1.069 30.714 29.700 -0.091 0.000 1.093 107 E HN 0.352 nan 8.360 nan 0.000 0.394 108 Y N 0.046 120.376 120.300 0.050 0.000 2.545 108 Y HA 0.472 5.027 4.550 0.009 0.000 0.348 108 Y C -0.098 175.810 175.900 0.013 0.000 1.002 108 Y CA -1.082 57.063 58.100 0.076 0.000 1.039 108 Y CB 1.901 40.442 38.460 0.136 0.000 1.271 108 Y HN 0.523 nan 8.280 nan 0.000 0.467 109 A N 3.883 126.861 122.820 0.264 0.000 2.269 109 A HA 0.622 4.946 4.320 0.007 0.000 0.302 109 A C -0.665 177.026 177.584 0.178 0.000 1.266 109 A CA -0.387 51.763 52.037 0.189 0.000 0.894 109 A CB -0.485 18.680 19.000 0.275 0.000 1.147 109 A HN 0.679 nan 8.150 nan 0.000 0.537 110 I N 2.954 123.614 120.570 0.150 0.000 2.321 110 I HA 0.248 4.422 4.170 0.007 0.000 0.291 110 I C 0.385 176.571 176.117 0.114 0.000 0.998 110 I CA -0.401 60.984 61.300 0.142 0.000 1.227 110 I CB 1.534 39.655 38.000 0.203 0.000 1.368 110 I HN 0.645 nan 8.210 nan 0.000 0.466 111 K N 7.989 128.431 120.400 0.070 0.000 2.227 111 K HA 0.571 4.895 4.320 0.007 0.000 0.280 111 K C -1.069 175.415 176.600 -0.194 0.000 1.041 111 K CA -0.415 55.854 56.287 -0.030 0.000 0.905 111 K CB 0.942 33.451 32.500 0.015 0.000 1.068 111 K HN 0.568 nan 8.250 nan 0.000 0.470 112 I N 6.015 126.435 120.570 -0.250 0.000 2.418 112 I HA 0.267 4.442 4.170 0.007 0.000 0.287 112 I C -1.086 174.805 176.117 -0.376 0.000 1.008 112 I CA -1.106 59.938 61.300 -0.428 0.000 1.104 112 I CB 1.432 39.188 38.000 -0.407 0.000 1.264 112 I HN 0.400 nan 8.210 nan 0.000 0.438 113 L N 5.704 126.674 121.223 -0.422 0.000 2.341 113 L HA 0.441 4.785 4.340 0.007 0.000 0.278 113 L C 0.181 176.930 176.870 -0.202 0.000 1.005 113 L CA -0.511 54.186 54.840 -0.239 0.000 0.818 113 L CB 1.416 43.361 42.059 -0.189 0.000 1.259 113 L HN 0.462 nan 8.230 nan 0.000 0.418 114 E N 2.831 122.975 120.200 -0.095 0.000 2.257 114 E HA 0.083 4.437 4.350 0.007 0.000 0.278 114 E C 0.306 176.913 176.600 0.012 0.000 1.049 114 E CA 0.007 56.376 56.400 -0.053 0.000 0.876 114 E CB 1.057 30.742 29.700 -0.025 0.000 1.035 114 E HN 0.512 nan 8.360 nan 0.000 0.419 115 K N 3.065 123.458 120.400 -0.012 0.000 2.057 115 K HA -0.206 4.118 4.320 0.007 0.000 0.207 115 K C 2.265 178.877 176.600 0.020 0.000 1.049 115 K CA 1.506 57.796 56.287 0.005 0.000 0.931 115 K CB -0.042 32.462 32.500 0.006 0.000 0.714 115 K HN 0.384 nan 8.250 nan 0.000 0.440 116 R N 1.232 121.751 120.500 0.031 0.000 2.092 116 R HA -0.153 4.191 4.340 0.007 0.000 0.231 116 R C 1.970 178.293 176.300 0.039 0.000 1.119 116 R CA 1.809 57.927 56.100 0.030 0.000 0.970 116 R CB -1.714 28.607 30.300 0.035 0.000 0.864 116 R HN 0.420 nan 8.270 nan 0.000 0.440 117 H N 1.166 120.225 119.070 -0.017 0.000 2.357 117 H HA -0.015 4.545 4.556 0.007 0.000 0.301 117 H C 2.198 177.507 175.328 -0.031 0.000 1.082 117 H CA 2.006 58.047 56.048 -0.012 0.000 1.342 117 H CB 0.004 29.770 29.762 0.008 0.000 1.389 117 H HN 0.529 nan 8.280 nan 0.000 0.511 118 I N -1.501 119.071 120.570 0.004 0.000 2.353 118 I HA -0.141 4.033 4.170 0.007 0.000 0.248 118 I C 2.271 178.308 176.117 -0.132 0.000 1.119 118 I CA 1.016 62.254 61.300 -0.105 0.000 1.417 118 I CB -0.510 37.473 38.000 -0.028 0.000 1.078 118 I HN 0.061 nan 8.210 nan 0.000 0.421 119 I N 2.156 122.680 120.570 -0.078 0.000 2.142 119 I HA -0.246 3.928 4.170 0.007 0.000 0.240 119 I C 3.277 179.339 176.117 -0.091 0.000 1.078 119 I CA 2.229 63.489 61.300 -0.067 0.000 1.343 119 I CB -0.705 37.275 38.000 -0.034 0.000 1.046 119 I HN 0.319 nan 8.210 nan 0.000 0.405 120 K N 0.295 120.631 120.400 -0.107 0.000 2.097 120 K HA -0.118 4.206 4.320 0.007 0.000 0.205 120 K C 1.718 178.223 176.600 -0.159 0.000 1.050 120 K CA 1.424 57.642 56.287 -0.115 0.000 0.938 120 K CB -0.603 31.838 32.500 -0.098 0.000 0.718 120 K HN 0.318 nan 8.250 nan 0.000 0.442 121 E N 0.160 120.204 120.200 -0.261 0.000 2.437 121 E HA 0.066 4.421 4.350 0.007 0.000 0.189 121 E C -0.534 175.952 176.600 -0.189 0.000 1.054 121 E CA -0.026 56.216 56.400 -0.263 0.000 0.874 121 E CB -0.406 29.034 29.700 -0.434 0.000 1.011 121 E HN 0.675 nan 8.360 nan 0.000 0.474 122 N N 0.964 119.576 118.700 -0.147 0.000 2.735 122 N HA -0.162 4.582 4.740 0.007 0.000 0.248 122 N C 0.562 176.029 175.510 -0.073 0.000 1.083 122 N CA 0.397 53.392 53.050 -0.092 0.000 0.703 122 N CB -0.271 38.187 38.487 -0.048 0.000 1.005 122 N HN -0.013 nan 8.380 nan 0.000 0.550 123 K N -0.372 119.925 120.400 -0.172 0.000 2.393 123 K HA 0.215 4.540 4.320 0.007 0.000 0.193 123 K C 1.496 178.055 176.600 -0.067 0.000 1.026 123 K CA 0.172 56.336 56.287 -0.205 0.000 1.064 123 K CB 0.333 32.290 32.500 -0.905 0.000 0.833 123 K HN 0.170 nan 8.250 nan 0.000 0.521 124 V N 2.088 121.957 119.914 -0.075 0.000 2.324 124 V HA -0.196 3.928 4.120 0.007 0.000 0.250 124 V C -0.893 175.177 176.094 -0.040 0.000 1.060 124 V CA 1.892 64.174 62.300 -0.031 0.000 1.042 124 V CB -1.209 30.594 31.823 -0.032 0.000 0.650 124 V HN 0.151 nan 8.190 nan 0.000 0.450 125 P HA -0.158 nan 4.420 nan 0.000 0.216 125 P C 1.279 178.442 177.300 -0.229 0.000 1.150 125 P CA 1.612 64.560 63.100 -0.253 0.000 0.837 125 P CB -0.121 31.303 31.700 -0.460 0.000 0.786 126 Y N -1.339 118.977 120.300 0.027 0.000 2.263 126 Y HA -0.112 4.442 4.550 0.007 0.000 0.292 126 Y C 2.399 178.412 175.900 0.189 0.000 1.130 126 Y CA 0.651 58.815 58.100 0.107 0.000 1.179 126 Y CB -1.573 36.967 38.460 0.134 0.000 0.998 126 Y HN -0.252 nan 8.280 nan 0.000 0.532 127 V N -0.565 119.546 119.914 0.328 0.000 2.295 127 V HA -0.300 3.824 4.120 0.007 0.000 0.246 127 V C 2.210 178.500 176.094 0.327 0.000 1.049 127 V CA 2.467 64.976 62.300 0.348 0.000 1.024 127 V CB -1.114 30.851 31.823 0.237 0.000 0.648 127 V HN 0.431 nan 8.190 nan 0.000 0.447 128 T N -0.257 114.410 114.554 0.189 0.000 2.708 128 T HA -0.253 4.101 4.350 0.007 0.000 0.266 128 T C 2.070 176.825 174.700 0.092 0.000 1.037 128 T CA 1.939 64.113 62.100 0.123 0.000 1.146 128 T CB -0.285 68.615 68.868 0.054 0.000 0.865 128 T HN 0.311 nan 8.240 nan 0.000 0.435 129 R N 1.396 121.948 120.500 0.087 0.000 2.083 129 R HA -0.096 4.248 4.340 0.007 0.000 0.237 129 R C 2.299 178.668 176.300 0.115 0.000 1.137 129 R CA 2.056 58.204 56.100 0.080 0.000 0.951 129 R CB -0.517 29.831 30.300 0.080 0.000 0.851 129 R HN 0.557 nan 8.270 nan 0.000 0.434 130 E N -0.172 120.146 120.200 0.197 0.000 2.085 130 E HA -0.270 4.084 4.350 0.007 0.000 0.194 130 E C 2.118 178.739 176.600 0.035 0.000 0.994 130 E CA 1.483 58.011 56.400 0.213 0.000 0.801 130 E CB -0.144 29.769 29.700 0.355 0.000 0.743 130 E HN 0.319 nan 8.360 nan 0.000 0.453 131 R N 0.145 120.615 120.500 -0.050 0.000 2.066 131 R HA -0.150 4.194 4.340 0.007 0.000 0.232 131 R C 1.686 177.885 176.300 -0.167 0.000 1.131 131 R CA 1.909 57.836 56.100 -0.289 0.000 0.955 131 R CB -0.101 30.034 30.300 -0.276 0.000 0.851 131 R HN 0.206 nan 8.270 nan 0.000 0.432 132 D N -0.034 120.320 120.400 -0.077 0.000 2.084 132 D HA -0.141 4.504 4.640 0.007 0.000 0.194 132 D C 1.986 178.227 176.300 -0.099 0.000 0.990 132 D CA 1.280 55.238 54.000 -0.070 0.000 0.826 132 D CB -0.333 40.447 40.800 -0.034 0.000 0.971 132 D HN 0.076 nan 8.370 nan 0.000 0.453 133 V N 0.965 120.827 119.914 -0.085 0.000 2.261 133 V HA -0.245 3.879 4.120 0.007 0.000 0.246 133 V C 2.537 178.457 176.094 -0.290 0.000 1.047 133 V CA 1.474 63.685 62.300 -0.149 0.000 1.015 133 V CB -0.445 31.342 31.823 -0.061 0.000 0.642 133 V HN 0.210 nan 8.190 nan 0.000 0.446 134 M N -0.229 119.202 119.600 -0.283 0.000 2.213 134 M HA -0.151 4.334 4.480 0.007 0.000 0.263 134 M C 2.347 178.484 176.300 -0.271 0.000 1.062 134 M CA 1.625 56.719 55.300 -0.344 0.000 1.105 134 M CB -0.505 31.960 32.600 -0.226 0.000 1.385 134 M HN 0.328 nan 8.290 nan 0.000 0.417 135 S N 0.175 115.746 115.700 -0.216 0.000 2.419 135 S HA -0.084 4.391 4.470 0.007 0.000 0.233 135 S C 1.753 176.264 174.600 -0.148 0.000 1.016 135 S CA 1.047 59.147 58.200 -0.166 0.000 0.974 135 S CB -0.283 62.840 63.200 -0.129 0.000 0.786 135 S HN 0.467 nan 8.310 nan 0.000 0.492 136 R N 0.235 120.633 120.500 -0.170 0.000 2.240 136 R HA 0.184 4.529 4.340 0.007 0.000 0.203 136 R C -0.039 176.173 176.300 -0.147 0.000 1.011 136 R CA 0.335 56.345 56.100 -0.150 0.000 1.007 136 R CB -0.114 30.087 30.300 -0.165 0.000 0.911 136 R HN 0.327 nan 8.270 nan 0.000 0.468 137 L N 0.850 121.951 121.223 -0.203 0.000 2.312 137 L HA 0.255 4.599 4.340 0.007 0.000 0.281 137 L C -0.489 176.314 176.870 -0.111 0.000 1.070 137 L CA -0.352 54.387 54.840 -0.169 0.000 0.805 137 L CB 1.214 43.024 42.059 -0.416 0.000 1.174 137 L HN -0.091 nan 8.230 nan 0.000 0.434 138 D N 1.653 122.023 120.400 -0.050 0.000 2.823 138 D HA 0.200 4.845 4.640 0.007 0.000 0.255 138 D C -1.071 175.058 176.300 -0.286 0.000 1.257 138 D CA -0.194 53.733 54.000 -0.122 0.000 0.803 138 D CB 0.378 41.146 40.800 -0.054 0.000 1.384 138 D HN 0.449 nan 8.370 nan 0.000 0.541 139 H N 1.792 120.586 119.070 -0.460 0.000 2.974 139 H HA 0.315 4.875 4.556 0.007 0.000 0.366 139 H C -2.202 172.937 175.328 -0.316 0.000 1.155 139 H CA -1.519 54.169 56.048 -0.600 0.000 1.186 139 H CB 2.629 31.742 29.762 -1.082 0.000 1.799 139 H HN 0.020 nan 8.280 nan 0.000 0.541 140 P HA -0.055 nan 4.420 nan 0.000 0.228 140 P C 0.596 177.828 177.300 -0.115 0.000 1.151 140 P CA 0.691 63.477 63.100 -0.524 0.000 0.770 140 P CB 0.055 31.117 31.700 -1.063 0.000 0.786 141 F N -1.104 118.985 119.950 0.230 0.000 2.645 141 F HA 0.331 4.862 4.527 0.007 0.000 0.300 141 F C 0.616 176.234 175.800 -0.302 0.000 1.115 141 F CA -0.914 57.079 58.000 -0.012 0.000 1.355 141 F CB -0.685 38.259 39.000 -0.093 0.000 1.026 141 F HN -0.247 nan 8.300 nan 0.000 0.536 142 F N -1.419 118.687 119.950 0.261 0.000 2.551 142 F HA 0.496 5.028 4.527 0.007 0.000 0.316 142 F C 0.088 175.990 175.800 0.170 0.000 1.089 142 F CA -1.588 56.551 58.000 0.231 0.000 0.915 142 F CB 1.271 40.368 39.000 0.162 0.000 1.186 142 F HN -0.512 nan 8.300 nan 0.000 0.456 143 V N 2.697 122.845 119.914 0.390 0.000 2.673 143 V HA -0.008 4.116 4.120 0.007 0.000 0.303 143 V C 0.165 176.366 176.094 0.178 0.000 1.046 143 V CA -0.178 62.286 62.300 0.274 0.000 1.126 143 V CB 0.820 32.815 31.823 0.287 0.000 0.934 143 V HN 0.629 nan 8.190 nan 0.000 0.487 144 K N 4.240 124.674 120.400 0.057 0.000 2.156 144 K HA 0.501 4.826 4.320 0.007 0.000 0.271 144 K C -0.809 175.661 176.600 -0.217 0.000 0.995 144 K CA -0.815 55.365 56.287 -0.179 0.000 0.890 144 K CB 1.225 33.450 32.500 -0.459 0.000 1.073 144 K HN 0.507 nan 8.250 nan 0.000 0.454 145 L N 5.700 126.775 121.223 -0.246 0.000 2.261 145 L HA 0.213 4.558 4.340 0.007 0.000 0.289 145 L C -0.552 176.155 176.870 -0.272 0.000 1.059 145 L CA 0.272 54.978 54.840 -0.224 0.000 0.816 145 L CB 0.311 42.227 42.059 -0.239 0.000 1.191 145 L HN 0.784 nan 8.230 nan 0.000 0.431 146 Y N 5.480 125.676 120.300 -0.175 0.000 2.397 146 Y HA 0.242 4.796 4.550 0.007 0.000 0.292 146 Y C 0.100 176.023 175.900 0.039 0.000 1.115 146 Y CA 0.587 58.649 58.100 -0.063 0.000 1.208 146 Y CB 0.147 38.600 38.460 -0.010 0.000 1.046 146 Y HN 0.614 nan 8.280 nan 0.000 0.552 147 F N -2.675 117.375 119.950 0.165 0.000 2.770 147 F HA 0.586 5.120 4.527 0.010 0.000 0.313 147 F C -1.026 174.864 175.800 0.151 0.000 1.154 147 F CA -1.639 56.450 58.000 0.148 0.000 0.923 147 F CB 0.841 39.951 39.000 0.184 0.000 1.301 147 F HN -0.268 nan 8.300 nan 0.000 0.449 148 T N -0.066 114.773 114.554 0.476 0.000 2.909 148 T HA 0.866 5.220 4.350 0.007 0.000 0.299 148 T C -1.212 173.806 174.700 0.529 0.000 1.073 148 T CA -0.637 61.715 62.100 0.420 0.000 0.999 148 T CB 2.062 71.094 68.868 0.272 0.000 1.098 148 T HN 1.338 nan 8.240 nan 0.000 0.477 149 F N -0.285 119.915 119.950 0.418 0.000 2.726 149 F HA 0.878 5.410 4.527 0.008 0.000 0.324 149 F C -0.971 175.046 175.800 0.362 0.000 1.140 149 F CA -1.368 56.810 58.000 0.297 0.000 0.964 149 F CB 1.589 40.697 39.000 0.179 0.000 1.399 149 F HN 0.897 nan 8.300 nan 0.000 0.491 150 Q N 0.056 120.155 119.800 0.499 0.000 2.482 150 Q HA 0.593 4.938 4.340 0.007 0.000 0.286 150 Q C -2.264 173.976 176.000 0.400 0.000 1.007 150 Q CA -0.927 55.126 55.803 0.417 0.000 0.801 150 Q CB 3.069 31.955 28.738 0.246 0.000 1.455 150 Q HN 0.773 nan 8.270 nan 0.000 0.398 151 D N 0.068 120.694 120.400 0.376 0.000 2.720 151 D HA 0.258 4.902 4.640 0.007 0.000 0.232 151 D C -0.027 176.377 176.300 0.173 0.000 1.173 151 D CA -0.279 53.876 54.000 0.258 0.000 1.082 151 D CB 0.057 41.022 40.800 0.274 0.000 1.235 151 D HN 0.423 nan 8.370 nan 0.000 0.636 152 D N -0.999 119.480 120.400 0.132 0.000 2.178 152 D HA -0.045 4.599 4.640 0.007 0.000 0.202 152 D C 1.150 177.493 176.300 0.073 0.000 0.974 152 D CA 1.216 55.270 54.000 0.090 0.000 0.841 152 D CB 0.157 41.000 40.800 0.072 0.000 0.953 152 D HN 0.402 nan 8.370 nan 0.000 0.478 153 E N -0.678 119.568 120.200 0.077 0.000 2.372 153 E HA 0.204 4.558 4.350 0.007 0.000 0.201 153 E C 0.083 176.680 176.600 -0.005 0.000 0.938 153 E CA 0.357 56.779 56.400 0.036 0.000 0.944 153 E CB 0.799 30.517 29.700 0.030 0.000 0.937 153 E HN 0.028 nan 8.360 nan 0.000 0.495 154 K N 0.104 120.505 120.400 0.003 0.000 2.477 154 K HA 0.499 4.823 4.320 0.007 0.000 0.255 154 K C -1.163 175.354 176.600 -0.138 0.000 0.952 154 K CA -0.598 55.585 56.287 -0.173 0.000 0.826 154 K CB 2.398 34.630 32.500 -0.446 0.000 1.331 154 K HN -0.133 nan 8.250 nan 0.000 0.437 155 L N 2.469 123.523 121.223 -0.281 0.000 2.322 155 L HA 0.479 4.823 4.340 0.007 0.000 0.279 155 L C -1.258 175.282 176.870 -0.551 0.000 1.036 155 L CA -0.686 54.012 54.840 -0.238 0.000 0.807 155 L CB 0.611 42.540 42.059 -0.216 0.000 1.226 155 L HN 0.517 nan 8.230 nan 0.000 0.433 156 Y N 2.361 122.436 120.300 -0.375 0.000 2.391 156 Y HA 0.495 5.050 4.550 0.008 0.000 0.341 156 Y C -0.650 175.156 175.900 -0.156 0.000 0.965 156 Y CA -0.792 57.019 58.100 -0.482 0.000 1.067 156 Y CB 1.471 39.289 38.460 -1.070 0.000 1.199 156 Y HN 0.198 nan 8.280 nan 0.000 0.450 157 F N 1.660 121.546 119.950 -0.107 0.000 2.402 157 F HA 0.556 5.086 4.527 0.005 0.000 0.355 157 F C 0.676 176.347 175.800 -0.214 0.000 1.123 157 F CA -1.964 55.967 58.000 -0.116 0.000 1.021 157 F CB 1.681 40.648 39.000 -0.055 0.000 1.160 157 F HN 0.615 nan 8.300 nan 0.000 0.451 158 G N 5.278 113.836 108.800 -0.403 0.000 2.338 158 G HA2 0.549 4.514 3.960 0.007 0.000 0.295 158 G HA3 0.549 4.514 3.960 0.007 0.000 0.295 158 G C -0.699 173.974 174.900 -0.378 0.000 1.132 158 G CA -0.327 44.240 45.100 -0.887 0.000 0.922 158 G HN 0.520 nan 8.290 nan 0.000 0.427 159 L N 1.832 123.087 121.223 0.053 0.000 2.319 159 L HA 0.471 4.816 4.340 0.007 0.000 0.267 159 L C 0.797 177.962 176.870 0.491 0.000 1.011 159 L CA -1.079 53.915 54.840 0.256 0.000 0.818 159 L CB 2.153 44.341 42.059 0.215 0.000 1.316 159 L HN 0.594 nan 8.230 nan 0.000 0.432 160 S N -0.063 115.966 115.700 0.548 0.000 2.560 160 S HA 0.071 4.546 4.470 0.007 0.000 0.284 160 S C -0.602 174.231 174.600 0.387 0.000 1.327 160 S CA -0.341 58.178 58.200 0.533 0.000 1.055 160 S CB 0.256 63.742 63.200 0.476 0.000 0.868 160 S HN 0.409 nan 8.310 nan 0.000 0.506 161 Y N 2.477 122.878 120.300 0.168 0.000 2.436 161 Y HA 0.455 5.010 4.550 0.008 0.000 0.343 161 Y C 0.060 176.033 175.900 0.121 0.000 1.008 161 Y CA -1.759 56.415 58.100 0.124 0.000 1.241 161 Y CB -0.130 38.372 38.460 0.070 0.000 1.153 161 Y HN 0.890 nan 8.280 nan 0.000 0.521 162 A N 7.348 130.163 122.820 -0.009 0.000 2.478 162 A HA 0.257 4.581 4.320 0.007 0.000 0.327 162 A C 1.349 178.686 177.584 -0.412 0.000 1.431 162 A CA -0.575 51.376 52.037 -0.143 0.000 1.014 162 A CB -0.137 18.881 19.000 0.031 0.000 1.143 162 A HN 0.994 nan 8.150 nan 0.000 0.532 163 K N 1.854 121.834 120.400 -0.700 0.000 2.147 163 K HA -0.111 4.213 4.320 0.007 0.000 0.205 163 K C 0.827 177.291 176.600 -0.225 0.000 1.049 163 K CA 1.544 57.373 56.287 -0.764 0.000 0.936 163 K CB 0.074 32.274 32.500 -0.499 0.000 0.722 163 K HN 0.687 nan 8.250 nan 0.000 0.446 164 N N 0.027 118.671 118.700 -0.095 0.000 2.270 164 N HA 0.059 4.804 4.740 0.007 0.000 0.198 164 N C 0.449 176.047 175.510 0.148 0.000 1.117 164 N CA 0.824 53.911 53.050 0.062 0.000 0.845 164 N CB 0.975 39.506 38.487 0.073 0.000 0.980 164 N HN 0.385 nan 8.380 nan 0.000 0.486 165 G N 1.289 110.134 108.800 0.076 0.000 2.562 165 G HA2 -0.274 3.690 3.960 0.007 0.000 0.250 165 G HA3 -0.274 3.690 3.960 0.007 0.000 0.250 165 G C -0.663 174.307 174.900 0.116 0.000 1.269 165 G CA -0.457 44.699 45.100 0.094 0.000 0.919 165 G HN 0.349 nan 8.290 nan 0.000 0.574 166 E N -0.048 120.211 120.200 0.098 0.000 2.301 166 E HA 0.430 4.785 4.350 0.007 0.000 0.275 166 E C 1.380 178.076 176.600 0.159 0.000 1.030 166 E CA -0.431 56.021 56.400 0.085 0.000 0.852 166 E CB 1.644 31.368 29.700 0.040 0.000 1.060 166 E HN 0.555 nan 8.360 nan 0.000 0.401 167 L N 3.876 125.162 121.223 0.106 0.000 2.127 167 L HA -0.185 4.160 4.340 0.007 0.000 0.211 167 L C 1.800 178.756 176.870 0.143 0.000 1.089 167 L CA 1.455 56.368 54.840 0.121 0.000 0.757 167 L CB -0.392 41.655 42.059 -0.019 0.000 0.899 167 L HN 0.670 nan 8.230 nan 0.000 0.434 168 L N 0.088 121.345 121.223 0.058 0.000 2.081 168 L HA -0.266 4.078 4.340 0.007 0.000 0.212 168 L C 2.595 179.486 176.870 0.035 0.000 1.080 168 L CA 2.312 57.170 54.840 0.031 0.000 0.754 168 L CB -0.824 41.242 42.059 0.012 0.000 0.893 168 L HN 0.470 nan 8.230 nan 0.000 0.433 169 K N -1.687 118.718 120.400 0.008 0.000 2.063 169 K HA -0.246 4.078 4.320 0.007 0.000 0.208 169 K C 2.077 178.578 176.600 -0.166 0.000 1.048 169 K CA 2.062 58.276 56.287 -0.121 0.000 0.928 169 K CB -0.418 31.937 32.500 -0.242 0.000 0.713 169 K HN 0.421 nan 8.250 nan 0.000 0.442 170 Y N 0.844 121.176 120.300 0.053 0.000 2.263 170 Y HA -0.072 4.482 4.550 0.007 0.000 0.292 170 Y C 2.073 178.109 175.900 0.226 0.000 1.130 170 Y CA 1.065 59.233 58.100 0.114 0.000 1.179 170 Y CB -0.119 38.407 38.460 0.110 0.000 0.998 170 Y HN -0.006 nan 8.280 nan 0.000 0.532 171 I N -0.172 120.573 120.570 0.291 0.000 2.208 171 I HA -0.324 3.851 4.170 0.007 0.000 0.245 171 I C 2.342 178.520 176.117 0.101 0.000 1.097 171 I CA 1.466 62.848 61.300 0.136 0.000 1.363 171 I CB -0.406 37.548 38.000 -0.075 0.000 1.051 171 I HN 0.145 nan 8.210 nan 0.000 0.413 172 R N 0.577 121.112 120.500 0.057 0.000 2.075 172 R HA -0.144 4.200 4.340 0.007 0.000 0.232 172 R C 2.400 178.714 176.300 0.024 0.000 1.126 172 R CA 1.122 57.237 56.100 0.025 0.000 0.963 172 R CB -0.238 30.061 30.300 -0.002 0.000 0.858 172 R HN 0.303 nan 8.270 nan 0.000 0.435 173 K N 1.293 121.703 120.400 0.016 0.000 1.984 173 K HA -0.117 4.207 4.320 0.007 0.000 0.209 173 K C 2.124 178.749 176.600 0.041 0.000 1.046 173 K CA 1.596 57.883 56.287 -0.000 0.000 0.934 173 K CB -0.049 32.419 32.500 -0.054 0.000 0.717 173 K HN 0.249 nan 8.250 nan 0.000 0.438 174 I N -3.365 117.262 120.570 0.096 0.000 3.030 174 I HA 0.153 4.328 4.170 0.007 0.000 0.270 174 I C 1.211 177.394 176.117 0.110 0.000 1.211 174 I CA 1.189 62.552 61.300 0.105 0.000 1.479 174 I CB 0.424 38.495 38.000 0.118 0.000 1.105 174 I HN 0.424 nan 8.210 nan 0.000 0.447 175 G N 1.792 110.662 108.800 0.116 0.000 2.527 175 G HA2 -0.282 3.682 3.960 0.007 0.000 0.218 175 G HA3 -0.282 3.682 3.960 0.007 0.000 0.218 175 G C 0.369 175.318 174.900 0.081 0.000 1.177 175 G CA 0.258 45.404 45.100 0.075 0.000 0.695 175 G HN 1.051 nan 8.290 nan 0.000 0.517 176 S N -0.480 115.308 115.700 0.147 0.000 2.567 176 S HA 0.726 5.200 4.470 0.007 0.000 0.270 176 S C -1.066 173.772 174.600 0.398 0.000 1.152 176 S CA -0.928 57.369 58.200 0.162 0.000 0.835 176 S CB 1.746 64.966 63.200 0.034 0.000 1.115 176 S HN 0.834 nan 8.310 nan 0.000 0.459 177 F N 2.695 122.683 119.950 0.062 0.000 2.379 177 F HA 0.467 4.998 4.527 0.007 0.000 0.332 177 F C 1.075 176.981 175.800 0.177 0.000 1.096 177 F CA -1.320 56.742 58.000 0.104 0.000 1.105 177 F CB 0.733 39.807 39.000 0.123 0.000 1.189 177 F HN 0.847 nan 8.300 nan 0.000 0.515 178 D N 0.330 120.903 120.400 0.289 0.000 2.372 178 D HA -0.021 4.623 4.640 0.007 0.000 0.243 178 D C 0.962 177.305 176.300 0.072 0.000 1.297 178 D CA -0.191 53.957 54.000 0.246 0.000 0.958 178 D CB 0.265 41.116 40.800 0.086 0.000 1.114 178 D HN 0.696 nan 8.370 nan 0.000 0.496 179 E N -1.096 118.850 120.200 -0.423 0.000 2.072 179 E HA -0.175 4.179 4.350 0.007 0.000 0.191 179 E C 1.718 178.156 176.600 -0.271 0.000 0.985 179 E CA 1.487 57.417 56.400 -0.783 0.000 0.801 179 E CB -0.089 28.949 29.700 -1.103 0.000 0.750 179 E HN 0.562 nan 8.360 nan 0.000 0.452 180 T N 0.102 114.538 114.554 -0.198 0.000 2.684 180 T HA -0.201 4.154 4.350 0.007 0.000 0.267 180 T C 2.013 176.699 174.700 -0.023 0.000 1.036 180 T CA 1.383 63.405 62.100 -0.130 0.000 1.148 180 T CB -0.495 68.292 68.868 -0.134 0.000 0.863 180 T HN 0.348 nan 8.240 nan 0.000 0.436 181 C N 1.485 120.803 119.300 0.031 0.000 2.432 181 C HA -0.072 4.393 4.460 0.007 0.000 0.277 181 C C 3.080 178.344 174.990 0.456 0.000 1.249 181 C CA 1.023 60.149 59.018 0.181 0.000 1.725 181 C CB -1.498 26.247 27.740 0.008 0.000 2.028 181 C HN 0.601 nan 8.230 nan 0.000 0.477 182 T N 0.309 115.126 114.554 0.438 0.000 2.635 182 T HA -0.243 4.111 4.350 0.007 0.000 0.267 182 T C 2.040 177.006 174.700 0.443 0.000 1.040 182 T CA 1.552 63.942 62.100 0.485 0.000 1.156 182 T CB -0.331 68.809 68.868 0.452 0.000 0.863 182 T HN 0.540 nan 8.240 nan 0.000 0.430 183 R N -0.402 120.246 120.500 0.246 0.000 2.073 183 R HA -0.073 4.272 4.340 0.007 0.000 0.234 183 R C 2.304 178.661 176.300 0.094 0.000 1.134 183 R CA 1.469 57.572 56.100 0.006 0.000 0.952 183 R CB -0.469 29.544 30.300 -0.478 0.000 0.850 183 R HN 0.425 nan 8.270 nan 0.000 0.433 184 F N 0.089 119.980 119.950 -0.097 0.000 2.102 184 F HA -0.235 4.296 4.527 0.007 0.000 0.298 184 F C 1.610 177.245 175.800 -0.276 0.000 1.105 184 F CA 1.578 59.424 58.000 -0.256 0.000 1.239 184 F CB -0.338 38.419 39.000 -0.405 0.000 0.991 184 F HN 0.020 nan 8.300 nan 0.000 0.474 185 Y N 0.237 120.656 120.300 0.198 0.000 2.263 185 Y HA -0.153 4.402 4.550 0.007 0.000 0.292 185 Y C 2.659 178.566 175.900 0.012 0.000 1.130 185 Y CA 1.742 59.890 58.100 0.080 0.000 1.179 185 Y CB -1.251 37.360 38.460 0.252 0.000 0.998 185 Y HN -0.002 nan 8.280 nan 0.000 0.532 186 T N -0.173 114.545 114.554 0.273 0.000 2.746 186 T HA -0.219 4.135 4.350 0.007 0.000 0.267 186 T C 2.258 177.090 174.700 0.220 0.000 1.039 186 T CA 1.306 63.597 62.100 0.318 0.000 1.142 186 T CB -0.627 68.574 68.868 0.555 0.000 0.866 186 T HN 0.429 nan 8.240 nan 0.000 0.444 187 A N 1.876 124.738 122.820 0.071 0.000 1.883 187 A HA -0.180 4.145 4.320 0.007 0.000 0.217 187 A C 2.231 179.728 177.584 -0.144 0.000 1.186 187 A CA 1.662 53.576 52.037 -0.204 0.000 0.624 187 A CB -0.587 18.004 19.000 -0.681 0.000 0.822 187 A HN 0.555 nan 8.150 nan 0.000 0.444 188 E N -0.435 119.519 120.200 -0.410 0.000 2.085 188 E HA -0.197 4.157 4.350 0.007 0.000 0.194 188 E C 1.943 178.325 176.600 -0.363 0.000 0.994 188 E CA 1.422 57.456 56.400 -0.610 0.000 0.801 188 E CB -0.360 28.694 29.700 -1.077 0.000 0.743 188 E HN 0.741 nan 8.360 nan 0.000 0.453 189 I N 0.667 121.131 120.570 -0.176 0.000 2.252 189 I HA -0.229 3.946 4.170 0.007 0.000 0.245 189 I C 2.446 178.571 176.117 0.014 0.000 1.102 189 I CA 0.645 61.895 61.300 -0.083 0.000 1.385 189 I CB -0.235 37.757 38.000 -0.014 0.000 1.064 189 I HN -0.060 nan 8.210 nan 0.000 0.414 190 V N 0.239 120.214 119.914 0.101 0.000 2.287 190 V HA -0.308 3.816 4.120 0.007 0.000 0.248 190 V C 2.568 178.707 176.094 0.075 0.000 1.053 190 V CA 2.288 64.682 62.300 0.157 0.000 1.027 190 V CB -0.709 31.214 31.823 0.166 0.000 0.646 190 V HN 0.384 nan 8.190 nan 0.000 0.447 191 S N 0.020 115.817 115.700 0.161 0.000 2.359 191 S HA -0.227 4.248 4.470 0.007 0.000 0.224 191 S C 2.226 176.873 174.600 0.078 0.000 1.035 191 S CA 1.550 59.861 58.200 0.186 0.000 1.018 191 S CB -0.587 62.893 63.200 0.467 0.000 0.876 191 S HN 0.673 nan 8.310 nan 0.000 0.448 192 A N 1.483 124.360 122.820 0.095 0.000 1.865 192 A HA -0.067 4.258 4.320 0.007 0.000 0.217 192 A C 2.148 179.796 177.584 0.107 0.000 1.191 192 A CA 1.393 53.437 52.037 0.011 0.000 0.623 192 A CB -0.861 17.997 19.000 -0.238 0.000 0.826 192 A HN 0.459 nan 8.150 nan 0.000 0.444 193 L N -0.828 120.371 121.223 -0.041 0.000 2.083 193 L HA -0.205 4.139 4.340 0.007 0.000 0.209 193 L C 2.654 179.172 176.870 -0.587 0.000 1.083 193 L CA 1.724 56.418 54.840 -0.243 0.000 0.752 193 L CB -0.499 41.477 42.059 -0.138 0.000 0.899 193 L HN 0.646 nan 8.230 nan 0.000 0.433 194 E N -0.128 119.599 120.200 -0.788 0.000 2.058 194 E HA -0.309 4.046 4.350 0.007 0.000 0.194 194 E C 2.219 178.558 176.600 -0.436 0.000 0.997 194 E CA 1.603 57.326 56.400 -1.128 0.000 0.801 194 E CB -0.244 28.946 29.700 -0.850 0.000 0.746 194 E HN 0.457 nan 8.360 nan 0.000 0.450 195 Y N 0.734 120.839 120.300 -0.324 0.000 2.128 195 Y HA -0.245 4.309 4.550 0.007 0.000 0.284 195 Y C 2.110 177.900 175.900 -0.182 0.000 1.154 195 Y CA 1.793 59.764 58.100 -0.215 0.000 1.149 195 Y CB -0.446 37.832 38.460 -0.303 0.000 0.976 195 Y HN 0.168 nan 8.280 nan 0.000 0.505 196 L N -0.018 121.120 121.223 -0.141 0.000 2.017 196 L HA -0.226 4.119 4.340 0.007 0.000 0.208 196 L C 2.370 179.199 176.870 -0.067 0.000 1.073 196 L CA 2.233 56.977 54.840 -0.162 0.000 0.745 196 L CB -0.945 41.186 42.059 0.120 0.000 0.894 196 L HN 0.380 nan 8.230 nan 0.000 0.432 197 H N -1.869 117.161 119.070 -0.068 0.000 2.457 197 H HA -0.045 4.515 4.556 0.007 0.000 0.294 197 H C 2.029 177.308 175.328 -0.082 0.000 1.064 197 H CA 0.427 56.466 56.048 -0.016 0.000 1.330 197 H CB -0.168 29.672 29.762 0.129 0.000 1.395 197 H HN 0.523 nan 8.280 nan 0.000 0.541 198 G N 1.104 109.867 108.800 -0.063 0.000 2.448 198 G HA2 -0.203 3.762 3.960 0.007 0.000 0.219 198 G HA3 -0.203 3.762 3.960 0.007 0.000 0.219 198 G C 1.409 176.205 174.900 -0.173 0.000 1.127 198 G CA 0.354 45.383 45.100 -0.118 0.000 0.766 198 G HN 0.317 nan 8.290 nan 0.000 0.552 199 K N 0.198 120.437 120.400 -0.270 0.000 2.404 199 K HA 0.200 4.525 4.320 0.007 0.000 0.194 199 K C 1.349 177.864 176.600 -0.142 0.000 1.023 199 K CA 0.387 56.517 56.287 -0.261 0.000 1.094 199 K CB 0.453 32.696 32.500 -0.428 0.000 0.841 199 K HN 0.298 nan 8.250 nan 0.000 0.523 200 G N 2.357 111.112 108.800 -0.075 0.000 2.198 200 G HA2 -0.249 3.716 3.960 0.007 0.000 0.257 200 G HA3 -0.249 3.716 3.960 0.007 0.000 0.257 200 G C -0.076 174.814 174.900 -0.016 0.000 1.042 200 G CA -0.037 45.042 45.100 -0.035 0.000 0.791 200 G HN 0.276 nan 8.290 nan 0.000 0.502 201 I N 0.222 120.805 120.570 0.022 0.000 2.433 201 I HA 0.535 4.710 4.170 0.007 0.000 0.292 201 I C 0.520 176.752 176.117 0.192 0.000 1.001 201 I CA -1.233 60.105 61.300 0.062 0.000 1.119 201 I CB 1.674 39.680 38.000 0.009 0.000 1.289 201 I HN -0.007 nan 8.210 nan 0.000 0.438 202 I N 4.424 125.088 120.570 0.156 0.000 2.437 202 I HA 0.227 4.402 4.170 0.007 0.000 0.298 202 I C 1.159 177.432 176.117 0.261 0.000 0.984 202 I CA -0.584 60.847 61.300 0.218 0.000 1.214 202 I CB 1.465 39.521 38.000 0.094 0.000 1.365 202 I HN 0.674 nan 8.210 nan 0.000 0.469 203 H N 6.176 125.399 119.070 0.254 0.000 2.317 203 H HA 0.056 4.616 4.556 0.008 0.000 0.304 203 H C 1.032 176.416 175.328 0.093 0.000 1.067 203 H CA 1.801 57.960 56.048 0.186 0.000 1.352 203 H CB 0.452 30.306 29.762 0.152 0.000 1.398 203 H HN 0.640 nan 8.280 nan 0.000 0.510 204 R N -0.890 119.784 120.500 0.289 0.000 3.749 204 R HA -0.170 4.174 4.340 0.007 0.000 0.476 204 R C -0.375 176.031 176.300 0.175 0.000 0.814 204 R CA 1.296 57.492 56.100 0.161 0.000 1.494 204 R CB -1.484 28.851 30.300 0.057 0.000 2.164 204 R HN 0.311 nan 8.270 nan 0.000 0.473 205 D N 0.469 121.088 120.400 0.364 0.000 2.945 205 D HA 0.191 4.835 4.640 0.007 0.000 0.366 205 D C -1.066 175.282 176.300 0.079 0.000 1.352 205 D CA -0.407 53.726 54.000 0.222 0.000 0.810 205 D CB 0.350 41.241 40.800 0.152 0.000 1.170 205 D HN 0.003 nan 8.370 nan 0.000 0.461 206 L N 2.194 123.360 121.223 -0.094 0.000 2.360 206 L HA 0.365 4.710 4.340 0.007 0.000 0.276 206 L C -0.062 176.557 176.870 -0.417 0.000 1.121 206 L CA 0.644 55.244 54.840 -0.400 0.000 0.845 206 L CB 0.034 41.922 42.059 -0.285 0.000 1.143 206 L HN 0.198 nan 8.230 nan 0.000 0.452 207 K N 2.799 122.902 120.400 -0.496 0.000 2.685 207 K HA 0.418 4.742 4.320 0.007 0.000 0.290 207 K C -2.830 173.531 176.600 -0.399 0.000 1.018 207 K CA -1.360 54.471 56.287 -0.761 0.000 0.860 207 K CB 0.613 32.531 32.500 -0.969 0.000 1.498 207 K HN 0.031 nan 8.250 nan 0.000 0.390 208 P HA -0.118 nan 4.420 nan 0.000 0.220 208 P C 0.895 178.138 177.300 -0.095 0.000 1.148 208 P CA 0.878 63.890 63.100 -0.147 0.000 0.803 208 P CB 0.185 31.835 31.700 -0.084 0.000 0.782 209 E N -0.879 119.266 120.200 -0.092 0.000 2.204 209 E HA -0.110 4.245 4.350 0.007 0.000 0.195 209 E C 1.392 177.963 176.600 -0.049 0.000 0.990 209 E CA 0.861 57.233 56.400 -0.047 0.000 0.821 209 E CB -1.075 28.607 29.700 -0.030 0.000 0.750 209 E HN 0.368 nan 8.360 nan 0.000 0.477 210 N N -0.433 118.211 118.700 -0.093 0.000 2.270 210 N HA 0.198 4.942 4.740 0.007 0.000 0.198 210 N C -0.348 175.109 175.510 -0.088 0.000 1.117 210 N CA 0.162 53.163 53.050 -0.081 0.000 0.845 210 N CB 0.432 38.854 38.487 -0.109 0.000 0.980 210 N HN 0.334 nan 8.380 nan 0.000 0.486 211 I N 1.741 122.260 120.570 -0.084 0.000 2.405 211 I HA 0.253 4.427 4.170 0.007 0.000 0.280 211 I C -0.102 176.005 176.117 -0.015 0.000 1.027 211 I CA -0.414 60.845 61.300 -0.069 0.000 1.161 211 I CB 1.050 38.989 38.000 -0.101 0.000 1.300 211 I HN -0.283 nan 8.210 nan 0.000 0.463 212 L N 6.116 127.351 121.223 0.020 0.000 2.416 212 L HA 0.627 4.971 4.340 0.007 0.000 0.263 212 L C -0.482 176.416 176.870 0.048 0.000 1.065 212 L CA -1.003 53.867 54.840 0.048 0.000 0.798 212 L CB 1.134 43.236 42.059 0.073 0.000 1.267 212 L HN 0.407 nan 8.230 nan 0.000 0.467 213 L N 1.086 122.339 121.223 0.049 0.000 2.409 213 L HA 0.355 4.700 4.340 0.007 0.000 0.272 213 L C -0.453 176.434 176.870 0.028 0.000 0.980 213 L CA -0.789 54.073 54.840 0.038 0.000 0.826 213 L CB 1.904 43.942 42.059 -0.035 0.000 1.268 213 L HN 0.664 nan 8.230 nan 0.000 0.407 214 N N 0.971 119.711 118.700 0.066 0.000 2.366 214 N HA 0.015 4.760 4.740 0.007 0.000 0.277 214 N C 0.649 176.159 175.510 0.001 0.000 1.275 214 N CA -0.400 52.669 53.050 0.032 0.000 0.964 214 N CB 0.381 38.931 38.487 0.106 0.000 1.167 214 N HN 0.652 nan 8.380 nan 0.000 0.568 215 E N -1.298 118.892 120.200 -0.018 0.000 2.209 215 E HA -0.207 4.148 4.350 0.007 0.000 0.196 215 E C -0.052 176.553 176.600 0.008 0.000 0.993 215 E CA 1.225 57.615 56.400 -0.018 0.000 0.819 215 E CB -0.022 29.674 29.700 -0.006 0.000 0.745 215 E HN 0.497 nan 8.360 nan 0.000 0.477 216 D N -0.721 119.710 120.400 0.052 0.000 2.349 216 D HA 0.006 4.651 4.640 0.007 0.000 0.214 216 D C 0.428 176.692 176.300 -0.060 0.000 1.063 216 D CA 0.140 54.169 54.000 0.047 0.000 0.847 216 D CB 0.650 41.564 40.800 0.189 0.000 0.933 216 D HN 0.136 nan 8.370 nan 0.000 0.513 217 M N 0.401 119.978 119.600 -0.039 0.000 2.965 217 M HA -0.182 4.303 4.480 0.007 0.000 0.213 217 M C -0.481 175.813 176.300 -0.011 0.000 0.564 217 M CA 0.709 55.965 55.300 -0.073 0.000 0.784 217 M CB -2.437 30.079 32.600 -0.140 0.000 2.816 217 M HN 0.204 nan 8.290 nan 0.000 0.409 218 H N 0.833 120.024 119.070 0.201 0.000 2.505 218 H HA 0.591 5.151 4.556 0.007 0.000 0.351 218 H C 0.841 176.289 175.328 0.200 0.000 1.151 218 H CA -0.278 55.931 56.048 0.269 0.000 1.339 218 H CB 0.992 30.969 29.762 0.359 0.000 1.483 218 H HN 0.571 nan 8.280 nan 0.000 0.558 219 I N 0.144 120.848 120.570 0.223 0.000 2.836 219 I HA 0.113 4.287 4.170 0.007 0.000 0.285 219 I C -0.426 175.777 176.117 0.143 0.000 1.174 219 I CA -0.212 61.138 61.300 0.082 0.000 1.405 219 I CB 0.576 38.514 38.000 -0.103 0.000 1.385 219 I HN 0.293 nan 8.210 nan 0.000 0.594 220 Q N 6.816 126.667 119.800 0.086 0.000 2.589 220 Q HA 0.488 4.833 4.340 0.007 0.000 0.245 220 Q C -0.820 175.223 176.000 0.071 0.000 0.931 220 Q CA -0.376 55.495 55.803 0.113 0.000 0.730 220 Q CB 1.981 30.810 28.738 0.151 0.000 1.315 220 Q HN 0.718 nan 8.270 nan 0.000 0.469 221 I N 1.132 121.692 120.570 -0.016 0.000 2.588 221 I HA 0.187 4.362 4.170 0.007 0.000 0.283 221 I C 0.851 177.157 176.117 0.315 0.000 1.119 221 I CA 0.566 61.886 61.300 0.033 0.000 1.419 221 I CB 0.913 38.827 38.000 -0.144 0.000 1.394 221 I HN 0.348 nan 8.210 nan 0.000 0.562 222 T N 2.846 117.497 114.554 0.161 0.000 2.716 222 T HA 0.299 4.654 4.350 0.007 0.000 0.286 222 T C -1.184 173.445 174.700 -0.119 0.000 1.052 222 T CA -0.229 61.974 62.100 0.172 0.000 1.024 222 T CB 1.204 70.169 68.868 0.162 0.000 1.349 222 T HN 0.735 nan 8.240 nan 0.000 0.525 223 D N 0.101 120.470 120.400 -0.051 0.000 3.293 223 D HA -0.127 4.517 4.640 0.007 0.000 0.252 223 D C -0.447 175.602 176.300 -0.419 0.000 1.073 223 D CA 0.443 54.376 54.000 -0.112 0.000 0.957 223 D CB -1.411 39.362 40.800 -0.045 0.000 0.987 223 D HN 0.395 nan 8.370 nan 0.000 0.422 224 F N -0.380 119.583 119.950 0.021 0.000 2.664 224 F HA 0.368 4.899 4.527 0.007 0.000 0.303 224 F C 2.335 178.142 175.800 0.011 0.000 1.092 224 F CA 0.269 58.235 58.000 -0.057 0.000 1.305 224 F CB 0.596 39.590 39.000 -0.010 0.000 1.054 224 F HN 0.340 nan 8.300 nan 0.000 0.565 225 G N -0.191 108.721 108.800 0.186 0.000 2.471 225 G HA2 -0.189 3.775 3.960 0.007 0.000 0.219 225 G HA3 -0.189 3.775 3.960 0.007 0.000 0.219 225 G C 1.439 176.502 174.900 0.271 0.000 1.125 225 G CA 1.500 46.761 45.100 0.267 0.000 0.775 225 G HN 0.371 nan 8.290 nan 0.000 0.548 226 T N -2.094 112.544 114.554 0.140 0.000 3.134 226 T HA 0.680 5.034 4.350 0.007 0.000 0.260 226 T C 0.894 175.616 174.700 0.037 0.000 1.027 226 T CA 0.244 62.419 62.100 0.124 0.000 0.913 226 T CB 0.683 69.605 68.868 0.089 0.000 1.046 226 T HN 0.333 nan 8.240 nan 0.000 0.553 227 A N 1.312 124.145 122.820 0.022 0.000 2.313 227 A HA 0.733 5.057 4.320 0.007 0.000 0.261 227 A C 0.101 177.729 177.584 0.072 0.000 1.090 227 A CA -0.579 51.486 52.037 0.048 0.000 0.807 227 A CB 0.538 19.655 19.000 0.196 0.000 1.055 227 A HN 0.347 nan 8.150 nan 0.000 0.492 228 K N 0.252 120.693 120.400 0.068 0.000 2.507 228 K HA 0.503 4.827 4.320 0.007 0.000 0.251 228 K C -1.673 174.945 176.600 0.029 0.000 0.943 228 K CA -0.332 55.979 56.287 0.040 0.000 0.794 228 K CB 1.728 34.243 32.500 0.026 0.000 1.188 228 K HN 0.373 nan 8.250 nan 0.000 0.428 229 V N 6.205 126.123 119.914 0.007 0.000 2.408 229 V HA 0.283 4.408 4.120 0.007 0.000 0.267 229 V C 0.135 176.220 176.094 -0.015 0.000 1.047 229 V CA -0.623 61.669 62.300 -0.013 0.000 0.937 229 V CB 0.391 32.195 31.823 -0.032 0.000 0.999 229 V HN 0.648 nan 8.190 nan 0.000 0.472 230 L N 4.061 125.274 121.223 -0.017 0.000 2.380 230 L HA 0.292 4.636 4.340 0.007 0.000 0.273 230 L C 0.859 177.714 176.870 -0.025 0.000 1.138 230 L CA 0.371 55.199 54.840 -0.021 0.000 0.832 230 L CB 1.118 43.163 42.059 -0.024 0.000 1.124 230 L HN 0.648 nan 8.230 nan 0.000 0.454 231 S N 3.981 119.667 115.700 -0.023 0.000 2.474 231 S HA 0.408 4.882 4.470 0.007 0.000 0.276 231 S C -1.359 173.227 174.600 -0.024 0.000 1.227 231 S CA -1.360 56.825 58.200 -0.024 0.000 1.050 231 S CB 0.298 63.485 63.200 -0.021 0.000 0.939 231 S HN 0.490 nan 8.310 nan 0.000 0.490 238 R N 0.019 120.502 120.500 -0.028 0.000 2.711 238 R HA 0.848 5.192 4.340 0.007 0.000 0.284 238 R C -0.247 176.039 176.300 -0.024 0.000 0.968 238 R CA -0.031 56.052 56.100 -0.029 0.000 0.924 238 R CB 1.397 31.680 30.300 -0.028 0.000 1.162 238 R HN 1.466 nan 8.270 nan 0.000 0.465 239 A N 2.214 125.019 122.820 -0.025 0.000 2.355 239 A HA 0.694 5.019 4.320 0.007 0.000 0.317 239 A C -0.613 176.962 177.584 -0.016 0.000 1.094 239 A CA -0.852 51.174 52.037 -0.017 0.000 0.764 239 A CB 1.043 20.035 19.000 -0.013 0.000 1.230 239 A HN 0.714 nan 8.150 nan 0.000 0.448 243 V N 2.721 122.444 119.914 -0.318 0.000 3.159 243 V HA 1.121 5.246 4.120 0.007 0.000 0.308 243 V C -0.196 175.753 176.094 -0.241 0.000 1.190 243 V CA -0.296 61.933 62.300 -0.119 0.000 1.037 243 V CB 1.119 32.955 31.823 0.021 0.000 1.060 243 V HN 1.822 nan 8.190 nan 0.000 0.437 244 G N 0.733 109.498 108.800 -0.058 0.000 2.334 244 G HA2 0.402 4.367 3.960 0.007 0.000 0.315 244 G HA3 0.402 4.367 3.960 0.007 0.000 0.315 244 G C -0.700 174.259 174.900 0.097 0.000 1.284 244 G CA -0.151 44.948 45.100 -0.002 0.000 0.985 244 G HN 1.356 nan 8.290 nan 0.000 0.504 245 T N 0.743 115.399 114.554 0.169 0.000 2.841 245 T HA 0.636 4.990 4.350 0.007 0.000 0.285 245 T C 1.465 176.330 174.700 0.276 0.000 0.991 245 T CA 0.812 63.052 62.100 0.233 0.000 0.966 245 T CB 1.468 70.503 68.868 0.278 0.000 0.962 245 T HN 1.733 nan 8.240 nan 0.000 0.438 246 A N 2.899 125.867 122.820 0.247 0.000 1.903 246 A HA -0.228 4.096 4.320 0.007 0.000 0.219 246 A C 2.089 179.767 177.584 0.157 0.000 1.191 246 A CA 1.920 54.113 52.037 0.260 0.000 0.638 246 A CB -0.669 18.327 19.000 -0.006 0.000 0.823 246 A HN 0.774 nan 8.150 nan 0.000 0.451 247 Q N -1.843 117.966 119.800 0.016 0.000 2.234 247 Q HA -0.143 4.202 4.340 0.007 0.000 0.206 247 Q C 1.023 176.829 176.000 -0.324 0.000 0.980 247 Q CA 1.780 57.440 55.803 -0.238 0.000 0.869 247 Q CB -0.333 28.089 28.738 -0.527 0.000 0.912 247 Q HN 0.909 nan 8.270 nan 0.000 0.436 248 Y N -2.001 118.423 120.300 0.207 0.000 2.481 248 Y HA 0.279 4.833 4.550 0.008 0.000 0.247 248 Y C 0.244 176.309 175.900 0.275 0.000 1.151 248 Y CA -0.667 57.584 58.100 0.252 0.000 1.238 248 Y CB 0.755 39.310 38.460 0.158 0.000 1.179 248 Y HN -0.228 nan 8.280 nan 0.000 0.524 249 V N 2.157 122.225 119.914 0.256 0.000 2.740 249 V HA 0.038 4.162 4.120 0.007 0.000 0.303 249 V C 0.637 176.597 176.094 -0.222 0.000 1.054 249 V CA -0.383 61.942 62.300 0.042 0.000 1.106 249 V CB 0.903 32.739 31.823 0.022 0.000 0.957 249 V HN 0.414 nan 8.190 nan 0.000 0.486 250 S N 6.671 122.115 115.700 -0.426 0.000 2.632 250 S HA 0.376 4.851 4.470 0.007 0.000 0.271 250 S C -1.447 172.666 174.600 -0.813 0.000 1.260 250 S CA -1.144 56.470 58.200 -0.976 0.000 1.010 250 S CB 1.341 64.210 63.200 -0.551 0.000 0.965 250 S HN 0.611 nan 8.310 nan 0.000 0.534 251 P HA -0.187 nan 4.420 nan 0.000 0.217 251 P C 1.451 178.526 177.300 -0.375 0.000 1.150 251 P CA 1.348 64.075 63.100 -0.621 0.000 0.832 251 P CB -0.087 31.244 31.700 -0.614 0.000 0.787 252 E N 0.277 120.277 120.200 -0.333 0.000 2.153 252 E HA -0.171 4.184 4.350 0.007 0.000 0.194 252 E C 2.072 178.567 176.600 -0.175 0.000 0.988 252 E CA 0.889 57.167 56.400 -0.203 0.000 0.811 252 E CB -1.342 28.266 29.700 -0.153 0.000 0.746 252 E HN 0.174 nan 8.360 nan 0.000 0.466 253 L N 0.978 122.072 121.223 -0.216 0.000 2.093 253 L HA -0.050 4.294 4.340 0.007 0.000 0.208 253 L C 2.484 179.306 176.870 -0.080 0.000 1.085 253 L CA 1.278 56.015 54.840 -0.172 0.000 0.755 253 L CB -0.425 41.455 42.059 -0.297 0.000 0.904 253 L HN 0.088 nan 8.230 nan 0.000 0.435 254 L N -1.267 119.858 121.223 -0.164 0.000 2.056 254 L HA -0.160 4.184 4.340 0.007 0.000 0.207 254 L C 2.319 179.104 176.870 -0.141 0.000 1.078 254 L CA 1.804 56.537 54.840 -0.178 0.000 0.749 254 L CB -1.001 40.884 42.059 -0.291 0.000 0.901 254 L HN 0.501 nan 8.230 nan 0.000 0.433 255 T N -4.693 109.781 114.554 -0.134 0.000 3.023 255 T HA 0.063 4.418 4.350 0.007 0.000 0.249 255 T C 1.385 176.038 174.700 -0.078 0.000 1.050 255 T CA 0.021 62.059 62.100 -0.105 0.000 1.088 255 T CB 0.174 68.978 68.868 -0.106 0.000 0.946 255 T HN 0.311 nan 8.240 nan 0.000 0.480 256 E N 1.140 121.294 120.200 -0.076 0.000 2.511 256 E HA 0.170 4.524 4.350 0.007 0.000 0.209 256 E C -0.083 176.493 176.600 -0.039 0.000 0.986 256 E CA -0.248 56.119 56.400 -0.056 0.000 0.974 256 E CB 0.332 29.997 29.700 -0.059 0.000 1.030 256 E HN 0.296 nan 8.360 nan 0.000 0.490 257 K N 0.905 121.288 120.400 -0.029 0.000 3.230 257 K HA -0.132 4.192 4.320 0.007 0.000 0.285 257 K C -0.195 176.410 176.600 0.008 0.000 1.196 257 K CA 1.073 57.372 56.287 0.020 0.000 0.838 257 K CB -2.489 30.021 32.500 0.016 0.000 1.262 257 K HN 0.391 nan 8.250 nan 0.000 0.492 258 S N -1.849 113.832 115.700 -0.032 0.000 2.607 258 S HA 0.871 5.346 4.470 0.007 0.000 0.273 258 S C -0.781 173.775 174.600 -0.073 0.000 1.148 258 S CA -0.400 57.774 58.200 -0.042 0.000 0.833 258 S CB 2.925 66.106 63.200 -0.032 0.000 1.130 258 S HN 0.571 nan 8.310 nan 0.000 0.470 259 A N -0.046 122.734 122.820 -0.067 0.000 2.430 259 A HA 0.973 5.297 4.320 0.007 0.000 0.300 259 A C -0.001 177.553 177.584 -0.049 0.000 1.124 259 A CA -0.469 51.526 52.037 -0.071 0.000 0.766 259 A CB 0.748 19.701 19.000 -0.078 0.000 1.328 259 A HN 2.156 nan 8.150 nan 0.000 0.424 260 C N -1.072 118.200 119.300 -0.047 0.000 3.336 260 C HA 0.641 5.105 4.460 0.007 0.000 0.352 260 C C 1.263 176.203 174.990 -0.083 0.000 1.567 260 C CA -0.692 58.292 59.018 -0.058 0.000 1.328 260 C CB 0.636 28.344 27.740 -0.053 0.000 1.922 260 C HN 0.975 nan 8.230 nan 0.000 0.439 261 K N 0.720 121.014 120.400 -0.175 0.000 2.113 261 K HA -0.146 4.178 4.320 0.007 0.000 0.208 261 K C 2.220 178.718 176.600 -0.170 0.000 1.047 261 K CA 1.975 58.005 56.287 -0.428 0.000 0.928 261 K CB -0.343 31.784 32.500 -0.621 0.000 0.716 261 K HN 0.643 nan 8.250 nan 0.000 0.446 262 S N 0.436 116.108 115.700 -0.047 0.000 2.419 262 S HA -0.118 4.356 4.470 0.007 0.000 0.233 262 S C 1.779 176.456 174.600 0.128 0.000 1.016 262 S CA 1.324 59.559 58.200 0.058 0.000 0.974 262 S CB -0.137 63.088 63.200 0.041 0.000 0.786 262 S HN 0.241 nan 8.310 nan 0.000 0.492 263 S N 1.526 117.276 115.700 0.083 0.000 2.383 263 S HA -0.122 4.352 4.470 0.007 0.000 0.229 263 S C 1.472 176.206 174.600 0.224 0.000 1.030 263 S CA 1.346 59.613 58.200 0.112 0.000 1.002 263 S CB -0.510 62.704 63.200 0.024 0.000 0.829 263 S HN 0.575 nan 8.310 nan 0.000 0.467 264 D N 1.456 122.002 120.400 0.243 0.000 2.178 264 D HA -0.025 4.619 4.640 0.007 0.000 0.201 264 D C 1.779 178.258 176.300 0.297 0.000 0.980 264 D CA 0.717 54.901 54.000 0.306 0.000 0.842 264 D CB -0.291 40.787 40.800 0.465 0.000 0.948 264 D HN 0.342 nan 8.370 nan 0.000 0.472 265 L N -0.263 121.140 121.223 0.301 0.000 2.156 265 L HA -0.070 4.275 4.340 0.007 0.000 0.208 265 L C 2.481 179.488 176.870 0.229 0.000 1.095 265 L CA 0.493 55.476 54.840 0.239 0.000 0.770 265 L CB -0.257 41.913 42.059 0.184 0.000 0.914 265 L HN 0.213 nan 8.230 nan 0.000 0.439 266 W N 1.589 122.945 121.300 0.094 0.000 2.355 266 W HA -0.251 4.413 4.660 0.007 0.000 0.309 266 W C 2.415 179.000 176.519 0.111 0.000 1.206 266 W CA 1.954 59.347 57.345 0.081 0.000 1.284 266 W CB -0.153 29.338 29.460 0.051 0.000 1.145 266 W HN 0.175 nan 8.180 nan 0.000 0.502 267 A N 1.075 124.124 122.820 0.382 0.000 1.908 267 A HA -0.245 4.080 4.320 0.007 0.000 0.218 267 A C 2.008 179.686 177.584 0.158 0.000 1.181 267 A CA 1.915 54.136 52.037 0.308 0.000 0.627 267 A CB -1.263 17.894 19.000 0.262 0.000 0.818 267 A HN 0.376 nan 8.150 nan 0.000 0.445 268 L N 0.207 121.506 121.223 0.127 0.000 2.042 268 L HA -0.090 4.254 4.340 0.007 0.000 0.210 268 L C 2.365 179.270 176.870 0.059 0.000 1.076 268 L CA 2.485 57.385 54.840 0.100 0.000 0.749 268 L CB -1.070 41.072 42.059 0.138 0.000 0.893 268 L HN 0.298 nan 8.230 nan 0.000 0.432 269 G N -1.205 107.581 108.800 -0.025 0.000 2.446 269 G HA2 -0.289 3.675 3.960 0.007 0.000 0.217 269 G HA3 -0.289 3.675 3.960 0.007 0.000 0.217 269 G C 1.597 176.416 174.900 -0.136 0.000 1.168 269 G CA 1.033 46.062 45.100 -0.118 0.000 0.771 269 G HN 0.561 nan 8.290 nan 0.000 0.551 270 C N 0.416 119.597 119.300 -0.199 0.000 2.398 270 C HA -0.048 4.416 4.460 0.007 0.000 0.276 270 C C 2.855 177.909 174.990 0.107 0.000 1.222 270 C CA 0.713 59.663 59.018 -0.113 0.000 1.746 270 C CB -1.084 26.669 27.740 0.023 0.000 2.039 270 C HN 0.478 nan 8.230 nan 0.000 0.470 271 I N 0.548 121.213 120.570 0.157 0.000 2.202 271 I HA -0.180 3.994 4.170 0.007 0.000 0.242 271 I C 2.324 178.497 176.117 0.094 0.000 1.091 271 I CA 1.610 62.987 61.300 0.128 0.000 1.368 271 I CB -0.398 37.632 38.000 0.051 0.000 1.058 271 I HN 0.293 nan 8.210 nan 0.000 0.410 272 I N -0.153 120.483 120.570 0.110 0.000 2.127 272 I HA -0.373 3.801 4.170 0.007 0.000 0.241 272 I C 2.651 178.876 176.117 0.180 0.000 1.075 272 I CA 1.818 63.192 61.300 0.124 0.000 1.334 272 I CB -0.586 37.483 38.000 0.115 0.000 1.040 272 I HN 0.208 nan 8.210 nan 0.000 0.405 273 Y N 1.443 121.812 120.300 0.114 0.000 2.128 273 Y HA -0.369 4.185 4.550 0.007 0.000 0.284 273 Y C 2.773 178.742 175.900 0.115 0.000 1.154 273 Y CA 2.262 60.495 58.100 0.223 0.000 1.149 273 Y CB -0.431 37.981 38.460 -0.081 0.000 0.976 273 Y HN 0.189 nan 8.280 nan 0.000 0.505 274 Q N 0.007 119.960 119.800 0.254 0.000 2.084 274 Q HA -0.192 4.153 4.340 0.007 0.000 0.202 274 Q C 2.187 178.147 176.000 -0.066 0.000 0.978 274 Q CA 2.072 57.945 55.803 0.116 0.000 0.844 274 Q CB -0.292 28.518 28.738 0.120 0.000 0.898 274 Q HN 0.647 nan 8.270 nan 0.000 0.426 275 L N -0.298 120.845 121.223 -0.134 0.000 2.042 275 L HA -0.202 4.143 4.340 0.007 0.000 0.210 275 L C 2.317 179.065 176.870 -0.203 0.000 1.076 275 L CA 0.977 55.622 54.840 -0.325 0.000 0.749 275 L CB -0.384 41.502 42.059 -0.287 0.000 0.893 275 L HN 0.174 nan 8.230 nan 0.000 0.432 276 V N -0.668 119.118 119.914 -0.213 0.000 2.500 276 V HA -0.033 4.091 4.120 0.007 0.000 0.243 276 V C 2.442 178.322 176.094 -0.357 0.000 1.039 276 V CA 1.512 63.578 62.300 -0.391 0.000 1.053 276 V CB -0.261 30.945 31.823 -1.027 0.000 0.695 276 V HN 0.411 nan 8.190 nan 0.000 0.463 277 A N -0.956 121.697 122.820 -0.279 0.000 2.030 277 A HA 0.416 4.740 4.320 0.007 0.000 0.215 277 A C 2.074 179.598 177.584 -0.100 0.000 1.164 277 A CA 1.393 53.302 52.037 -0.213 0.000 0.697 277 A CB -0.068 18.667 19.000 -0.443 0.000 0.827 277 A HN 1.066 nan 8.150 nan 0.000 0.457 278 G N -1.934 106.822 108.800 -0.073 0.000 2.234 278 G HA2 -0.168 3.797 3.960 0.007 0.000 0.235 278 G HA3 -0.168 3.797 3.960 0.007 0.000 0.235 278 G C 0.044 174.948 174.900 0.007 0.000 0.997 278 G CA 0.258 45.342 45.100 -0.027 0.000 0.623 278 G HN 0.532 nan 8.290 nan 0.000 0.514 279 L N 1.414 122.663 121.223 0.043 0.000 2.424 279 L HA 0.542 4.887 4.340 0.007 0.000 0.258 279 L C -2.246 174.711 176.870 0.144 0.000 0.995 279 L CA -2.480 52.402 54.840 0.070 0.000 0.821 279 L CB 2.876 44.967 42.059 0.054 0.000 1.383 279 L HN -0.088 nan 8.230 nan 0.000 0.410 280 P HA 0.158 nan 4.420 nan 0.000 0.272 280 P C -2.435 174.681 177.300 -0.307 0.000 1.240 280 P CA -1.270 61.792 63.100 -0.063 0.000 0.791 280 P CB 0.260 31.825 31.700 -0.226 0.000 0.978 281 P HA 0.035 nan 4.420 nan 0.000 0.224 281 P C -0.120 176.522 177.300 -1.096 0.000 1.157 281 P CA 1.142 63.352 63.100 -1.482 0.000 0.799 281 P CB 0.076 30.315 31.700 -2.435 0.000 0.809 282 F N 0.981 120.714 119.950 -0.362 0.000 2.361 282 F HA 0.470 5.001 4.527 0.007 0.000 0.364 282 F C 0.917 176.616 175.800 -0.168 0.000 1.117 282 F CA -0.643 57.239 58.000 -0.196 0.000 1.071 282 F CB 1.149 40.080 39.000 -0.115 0.000 1.188 282 F HN -0.384 nan 8.300 nan 0.000 0.464 283 R N 2.246 122.746 120.500 -0.001 0.000 2.621 283 R HA 0.936 5.281 4.340 0.007 0.000 0.284 283 R C -1.157 175.133 176.300 -0.017 0.000 0.998 283 R CA -1.062 55.019 56.100 -0.032 0.000 0.895 283 R CB 2.416 32.688 30.300 -0.046 0.000 1.195 283 R HN 0.767 nan 8.270 nan 0.000 0.450 284 A N 0.427 123.228 122.820 -0.033 0.000 2.567 284 A HA 0.504 4.828 4.320 0.007 0.000 0.291 284 A C 0.073 177.629 177.584 -0.047 0.000 1.048 284 A CA -0.356 51.660 52.037 -0.036 0.000 0.661 284 A CB 0.945 19.920 19.000 -0.041 0.000 1.288 284 A HN 0.766 nan 8.150 nan 0.000 0.424 285 G N -0.316 108.459 108.800 -0.041 0.000 3.088 285 G HA2 0.383 4.347 3.960 0.007 0.000 0.212 285 G HA3 0.383 4.347 3.960 0.007 0.000 0.212 285 G C 0.154 175.021 174.900 -0.053 0.000 1.173 285 G CA 0.741 45.818 45.100 -0.039 0.000 0.779 285 G HN 1.398 nan 8.290 nan 0.000 0.540 286 N N -2.687 115.965 118.700 -0.080 0.000 2.484 286 N HA 0.209 4.954 4.740 0.007 0.000 0.269 286 N C 0.382 175.769 175.510 -0.205 0.000 1.237 286 N CA -0.741 52.242 53.050 -0.112 0.000 0.838 286 N CB 1.108 39.544 38.487 -0.085 0.000 1.593 286 N HN -0.120 nan 8.380 nan 0.000 0.485 287 E N 0.422 120.448 120.200 -0.290 0.000 2.051 287 E HA -0.140 4.215 4.350 0.007 0.000 0.192 287 E C 1.706 177.756 176.600 -0.917 0.000 0.991 287 E CA 1.581 57.605 56.400 -0.626 0.000 0.799 287 E CB -0.392 28.965 29.700 -0.573 0.000 0.748 287 E HN 0.772 nan 8.360 nan 0.000 0.449 288 G N 1.517 110.029 108.800 -0.481 0.000 2.440 288 G HA2 -0.253 3.712 3.960 0.007 0.000 0.218 288 G HA3 -0.253 3.712 3.960 0.007 0.000 0.218 288 G C 1.600 176.417 174.900 -0.139 0.000 1.154 288 G CA 0.587 45.558 45.100 -0.214 0.000 0.767 288 G HN 0.094 nan 8.290 nan 0.000 0.552 289 L N -0.079 121.059 121.223 -0.140 0.000 2.093 289 L HA 0.009 4.353 4.340 0.007 0.000 0.208 289 L C 2.833 179.666 176.870 -0.061 0.000 1.085 289 L CA 0.533 55.332 54.840 -0.068 0.000 0.755 289 L CB -0.352 41.674 42.059 -0.055 0.000 0.904 289 L HN 0.215 nan 8.230 nan 0.000 0.435 290 I N -0.946 119.533 120.570 -0.151 0.000 2.202 290 I HA -0.281 3.893 4.170 0.007 0.000 0.242 290 I C 2.399 178.518 176.117 0.003 0.000 1.091 290 I CA 1.208 62.454 61.300 -0.090 0.000 1.368 290 I CB -0.342 37.558 38.000 -0.166 0.000 1.058 290 I HN 0.050 nan 8.210 nan 0.000 0.410 291 F N 1.309 121.239 119.950 -0.033 0.000 2.120 291 F HA -0.267 4.265 4.527 0.007 0.000 0.300 291 F C 2.657 178.407 175.800 -0.083 0.000 1.095 291 F CA 1.131 59.092 58.000 -0.065 0.000 1.249 291 F CB -1.583 37.396 39.000 -0.035 0.000 0.995 291 F HN 0.048 nan 8.300 nan 0.000 0.480 292 A N -0.143 122.758 122.820 0.136 0.000 1.898 292 A HA -0.187 4.137 4.320 0.007 0.000 0.216 292 A C 2.300 179.910 177.584 0.043 0.000 1.181 292 A CA 1.542 53.620 52.037 0.068 0.000 0.620 292 A CB -0.614 18.417 19.000 0.052 0.000 0.819 292 A HN 0.338 nan 8.150 nan 0.000 0.442 293 K N -0.451 119.983 120.400 0.057 0.000 2.057 293 K HA -0.054 4.271 4.320 0.007 0.000 0.207 293 K C 1.808 178.400 176.600 -0.013 0.000 1.049 293 K CA 1.471 57.823 56.287 0.108 0.000 0.931 293 K CB -0.385 32.252 32.500 0.228 0.000 0.714 293 K HN 0.526 nan 8.250 nan 0.000 0.440 294 I N 1.547 121.955 120.570 -0.271 0.000 2.163 294 I HA -0.295 3.880 4.170 0.007 0.000 0.243 294 I C 2.393 178.335 176.117 -0.291 0.000 1.085 294 I CA 1.359 62.281 61.300 -0.630 0.000 1.347 294 I CB -0.438 37.254 38.000 -0.514 0.000 1.044 294 I HN 0.208 nan 8.210 nan 0.000 0.408 295 I N -1.299 119.176 120.570 -0.159 0.000 2.676 295 I HA -0.165 4.009 4.170 0.007 0.000 0.259 295 I C 1.829 177.929 176.117 -0.029 0.000 1.194 295 I CA 1.464 62.697 61.300 -0.112 0.000 1.473 295 I CB -0.400 37.547 38.000 -0.087 0.000 1.096 295 I HN 0.042 nan 8.210 nan 0.000 0.443 296 K N 0.992 121.402 120.400 0.016 0.000 2.404 296 K HA 0.231 4.556 4.320 0.007 0.000 0.194 296 K C 0.451 177.135 176.600 0.139 0.000 1.023 296 K CA -0.269 56.058 56.287 0.066 0.000 1.094 296 K CB 0.285 32.825 32.500 0.066 0.000 0.841 296 K HN 0.154 nan 8.250 nan 0.000 0.523 297 L N 2.190 123.534 121.223 0.201 0.000 3.739 297 L HA -0.225 4.119 4.340 0.007 0.000 0.442 297 L C -0.394 176.755 176.870 0.465 0.000 1.241 297 L CA 0.982 56.076 54.840 0.423 0.000 0.819 297 L CB -1.278 41.001 42.059 0.367 0.000 1.679 297 L HN 0.251 nan 8.230 nan 0.000 0.889 298 E N 1.301 121.771 120.200 0.450 0.000 2.001 298 E HA 0.470 4.824 4.350 0.007 0.000 0.279 298 E C -0.623 176.179 176.600 0.336 0.000 1.045 298 E CA -0.415 56.161 56.400 0.292 0.000 0.833 298 E CB 0.368 30.178 29.700 0.184 0.000 1.077 298 E HN 0.433 nan 8.360 nan 0.000 0.397 299 Y N 1.324 121.583 120.300 -0.068 0.000 2.677 299 Y HA 0.508 5.063 4.550 0.008 0.000 0.334 299 Y C -1.725 173.993 175.900 -0.303 0.000 1.196 299 Y CA -1.304 56.591 58.100 -0.342 0.000 1.059 299 Y CB 1.265 39.213 38.460 -0.854 0.000 1.315 299 Y HN 0.118 nan 8.280 nan 0.000 0.455 300 D N 1.202 121.357 120.400 -0.409 0.000 2.581 300 D HA 0.391 5.036 4.640 0.007 0.000 0.232 300 D C -1.492 174.631 176.300 -0.295 0.000 1.143 300 D CA -0.322 53.452 54.000 -0.377 0.000 0.881 300 D CB 2.477 43.190 40.800 -0.145 0.000 1.500 300 D HN 0.418 nan 8.370 nan 0.000 0.458 301 F N 1.332 121.195 119.950 -0.146 0.000 2.385 301 F HA 0.299 4.831 4.527 0.007 0.000 0.336 301 F C -1.333 174.410 175.800 -0.095 0.000 1.100 301 F CA -1.389 56.518 58.000 -0.155 0.000 1.116 301 F CB 0.449 39.215 39.000 -0.389 0.000 1.166 301 F HN -0.073 nan 8.300 nan 0.000 0.511 302 P HA 0.044 nan 4.420 nan 0.000 0.269 302 P C 0.528 177.878 177.300 0.083 0.000 1.215 302 P CA -0.114 63.030 63.100 0.073 0.000 0.780 302 P CB 0.848 32.578 31.700 0.051 0.000 0.898 303 E N 1.242 121.466 120.200 0.040 0.000 2.086 303 E HA -0.207 4.148 4.350 0.007 0.000 0.205 303 E C 0.874 177.487 176.600 0.022 0.000 1.027 303 E CA 1.992 58.406 56.400 0.025 0.000 0.830 303 E CB -0.106 29.599 29.700 0.009 0.000 0.751 303 E HN 0.563 nan 8.360 nan 0.000 0.456 304 K N 0.692 121.093 120.400 0.003 0.000 2.240 304 K HA 0.385 4.710 4.320 0.007 0.000 0.271 304 K C -1.163 175.402 176.600 -0.058 0.000 1.018 304 K CA -0.277 55.989 56.287 -0.035 0.000 0.874 304 K CB 0.477 32.937 32.500 -0.066 0.000 1.098 304 K HN 0.142 nan 8.250 nan 0.000 0.458 305 F N 2.712 122.502 119.950 -0.268 0.000 2.623 305 F HA 0.489 5.020 4.527 0.007 0.000 0.323 305 F C -1.278 174.337 175.800 -0.309 0.000 1.158 305 F CA -1.822 55.948 58.000 -0.383 0.000 1.030 305 F CB 1.056 39.937 39.000 -0.198 0.000 1.280 305 F HN 0.504 nan 8.300 nan 0.000 0.474 306 F N 7.120 126.984 119.950 -0.143 0.000 2.580 306 F HA 0.127 4.658 4.527 0.007 0.000 0.398 306 F C -1.548 174.288 175.800 0.060 0.000 1.023 306 F CA -1.251 56.731 58.000 -0.030 0.000 1.188 306 F CB -0.197 38.775 39.000 -0.046 0.000 1.005 306 F HN 0.365 nan 8.300 nan 0.000 0.546 307 P HA -0.179 nan 4.420 nan 0.000 0.215 307 P C 1.221 178.580 177.300 0.099 0.000 1.153 307 P CA 1.850 65.012 63.100 0.103 0.000 0.853 307 P CB 0.157 31.903 31.700 0.078 0.000 0.788 308 K N -0.721 119.782 120.400 0.171 0.000 2.155 308 K HA 0.027 4.352 4.320 0.007 0.000 0.203 308 K C 2.109 178.728 176.600 0.032 0.000 1.052 308 K CA 1.183 57.597 56.287 0.212 0.000 0.948 308 K CB -0.493 32.208 32.500 0.336 0.000 0.728 308 K HN 0.040 nan 8.250 nan 0.000 0.448 309 A N 1.983 124.673 122.820 -0.217 0.000 1.902 309 A HA -0.193 4.131 4.320 0.007 0.000 0.217 309 A C 2.148 179.705 177.584 -0.046 0.000 1.181 309 A CA 1.442 53.121 52.037 -0.597 0.000 0.623 309 A CB -0.467 18.216 19.000 -0.529 0.000 0.818 309 A HN 0.245 nan 8.150 nan 0.000 0.443 310 R N -0.143 120.425 120.500 0.112 0.000 2.073 310 R HA -0.223 4.122 4.340 0.007 0.000 0.234 310 R C 1.892 178.032 176.300 -0.267 0.000 1.134 310 R CA 2.163 58.076 56.100 -0.311 0.000 0.952 310 R CB -0.556 29.326 30.300 -0.697 0.000 0.850 310 R HN 0.553 nan 8.270 nan 0.000 0.433 311 D N -0.169 120.162 120.400 -0.115 0.000 2.123 311 D HA -0.204 4.440 4.640 0.007 0.000 0.196 311 D C 1.910 178.218 176.300 0.012 0.000 0.992 311 D CA 1.202 55.205 54.000 0.005 0.000 0.833 311 D CB -0.015 40.864 40.800 0.133 0.000 0.954 311 D HN 0.223 nan 8.370 nan 0.000 0.455 312 L N -0.022 121.088 121.223 -0.187 0.000 2.017 312 L HA -0.092 4.252 4.340 0.007 0.000 0.208 312 L C 2.213 178.996 176.870 -0.145 0.000 1.073 312 L CA 1.367 55.936 54.840 -0.452 0.000 0.745 312 L CB -0.691 40.919 42.059 -0.747 0.000 0.894 312 L HN 0.050 nan 8.230 nan 0.000 0.432 313 V N -0.066 119.826 119.914 -0.035 0.000 2.332 313 V HA -0.303 3.821 4.120 0.007 0.000 0.248 313 V C 2.477 178.646 176.094 0.125 0.000 1.055 313 V CA 2.061 64.416 62.300 0.093 0.000 1.038 313 V CB -0.725 31.286 31.823 0.313 0.000 0.651 313 V HN 0.521 nan 8.190 nan 0.000 0.450 314 E N -0.359 119.940 120.200 0.165 0.000 2.265 314 E HA -0.197 4.158 4.350 0.007 0.000 0.196 314 E C 1.998 178.667 176.600 0.114 0.000 0.996 314 E CA 0.798 57.306 56.400 0.181 0.000 0.832 314 E CB -0.077 29.697 29.700 0.124 0.000 0.756 314 E HN 0.559 nan 8.360 nan 0.000 0.491 315 K N -0.181 120.263 120.400 0.073 0.000 2.393 315 K HA 0.109 4.433 4.320 0.007 0.000 0.193 315 K C 1.521 178.161 176.600 0.066 0.000 1.026 315 K CA 0.141 56.473 56.287 0.076 0.000 1.064 315 K CB 0.503 33.054 32.500 0.085 0.000 0.833 315 K HN 0.074 nan 8.250 nan 0.000 0.521 316 L N -0.113 121.132 121.223 0.036 0.000 2.445 316 L HA 0.152 4.496 4.340 0.007 0.000 0.207 316 L C 0.611 177.473 176.870 -0.014 0.000 1.053 316 L CA 0.051 54.905 54.840 0.024 0.000 0.841 316 L CB 0.276 42.328 42.059 -0.010 0.000 1.074 316 L HN 0.017 nan 8.230 nan 0.000 0.479 317 L N 2.321 123.452 121.223 -0.153 0.000 2.391 317 L HA 0.189 4.533 4.340 0.007 0.000 0.249 317 L C -0.934 175.995 176.870 0.097 0.000 1.308 317 L CA -0.197 54.413 54.840 -0.384 0.000 1.209 317 L CB -0.190 41.490 42.059 -0.631 0.000 1.401 317 L HN -0.047 nan 8.230 nan 0.000 0.416 318 V N 2.186 122.292 119.914 0.320 0.000 2.540 318 V HA 0.208 4.333 4.120 0.007 0.000 0.302 318 V C 1.078 177.409 176.094 0.395 0.000 1.035 318 V CA -0.569 61.918 62.300 0.312 0.000 0.873 318 V CB 2.443 34.382 31.823 0.194 0.000 0.992 318 V HN 0.520 nan 8.190 nan 0.000 0.428 319 L N 1.152 122.545 121.223 0.284 0.000 2.046 319 L HA -0.027 4.318 4.340 0.007 0.000 0.208 319 L C 1.195 178.102 176.870 0.061 0.000 1.077 319 L CA 1.226 56.149 54.840 0.137 0.000 0.747 319 L CB -0.041 42.068 42.059 0.084 0.000 0.896 319 L HN 0.693 nan 8.230 nan 0.000 0.432 320 D N 0.509 120.957 120.400 0.079 0.000 2.344 320 D HA 0.131 4.775 4.640 0.007 0.000 0.253 320 D C 0.949 177.287 176.300 0.063 0.000 1.255 320 D CA 0.330 54.360 54.000 0.049 0.000 0.894 320 D CB 1.666 42.494 40.800 0.048 0.000 1.067 320 D HN 0.129 nan 8.370 nan 0.000 0.492 321 A N 3.055 125.895 122.820 0.033 0.000 2.076 321 A HA -0.170 4.154 4.320 0.007 0.000 0.220 321 A C 1.962 179.571 177.584 0.041 0.000 1.160 321 A CA 1.909 53.971 52.037 0.042 0.000 0.653 321 A CB -0.542 18.457 19.000 -0.001 0.000 0.801 321 A HN 0.643 nan 8.150 nan 0.000 0.455 322 T N -3.443 111.129 114.554 0.029 0.000 3.113 322 T HA 0.128 4.482 4.350 0.007 0.000 0.256 322 T C 1.154 175.874 174.700 0.033 0.000 1.131 322 T CA 1.033 63.147 62.100 0.023 0.000 1.074 322 T CB -0.112 68.764 68.868 0.014 0.000 0.944 322 T HN 0.485 nan 8.240 nan 0.000 0.516 323 K N 0.480 120.911 120.400 0.050 0.000 2.414 323 K HA 0.259 4.584 4.320 0.007 0.000 0.204 323 K C 0.157 176.800 176.600 0.072 0.000 1.026 323 K CA -0.347 55.974 56.287 0.057 0.000 1.108 323 K CB 0.690 33.227 32.500 0.062 0.000 0.855 323 K HN 0.281 nan 8.250 nan 0.000 0.517 324 R N 1.300 121.846 120.500 0.075 0.000 2.308 324 R HA 0.166 4.511 4.340 0.007 0.000 0.305 324 R C -0.295 176.032 176.300 0.046 0.000 1.053 324 R CA -0.812 55.338 56.100 0.083 0.000 0.957 324 R CB 0.704 31.072 30.300 0.114 0.000 1.022 324 R HN -0.063 nan 8.270 nan 0.000 0.461 325 L N 2.471 123.724 121.223 0.050 0.000 2.584 325 L HA 0.081 4.426 4.340 0.007 0.000 0.272 325 L C 1.169 178.014 176.870 -0.041 0.000 1.195 325 L CA 1.854 56.712 54.840 0.032 0.000 0.920 325 L CB 0.463 42.570 42.059 0.080 0.000 1.173 325 L HN 0.981 nan 8.230 nan 0.000 0.489 326 G N 2.127 110.851 108.800 -0.128 0.000 2.232 326 G HA2 -0.267 3.697 3.960 0.007 0.000 0.226 326 G HA3 -0.267 3.697 3.960 0.007 0.000 0.226 326 G C 0.460 175.157 174.900 -0.339 0.000 0.996 326 G CA -0.013 44.855 45.100 -0.386 0.000 0.626 326 G HN 1.125 nan 8.290 nan 0.000 0.509 327 C N 0.360 119.587 119.300 -0.122 0.000 2.580 327 C HA 0.744 5.209 4.460 0.007 0.000 0.371 327 C C 1.836 176.806 174.990 -0.034 0.000 1.308 327 C CA 0.430 59.417 59.018 -0.051 0.000 2.428 327 C CB 0.929 28.667 27.740 -0.004 0.000 2.529 327 C HN 0.512 nan 8.230 nan 0.000 0.657 328 E N 0.456 120.653 120.200 -0.005 0.000 2.110 328 E HA -0.184 4.171 4.350 0.007 0.000 0.193 328 E C 1.776 178.380 176.600 0.006 0.000 0.988 328 E CA 1.834 58.240 56.400 0.010 0.000 0.804 328 E CB -0.093 29.615 29.700 0.014 0.000 0.745 328 E HN 0.782 nan 8.360 nan 0.000 0.458 329 E N -0.046 120.156 120.200 0.004 0.000 2.347 329 E HA -0.054 4.300 4.350 0.007 0.000 0.196 329 E C 1.253 177.859 176.600 0.010 0.000 1.008 329 E CA 0.660 57.064 56.400 0.007 0.000 0.852 329 E CB 0.162 29.867 29.700 0.008 0.000 0.783 329 E HN 0.158 nan 8.360 nan 0.000 0.505 330 M N 0.350 119.953 119.600 0.005 0.000 2.419 330 M HA 0.090 4.574 4.480 0.007 0.000 0.252 330 M C -0.341 175.959 176.300 0.001 0.000 1.143 330 M CA 0.406 55.710 55.300 0.007 0.000 0.985 330 M CB 0.284 32.889 32.600 0.007 0.000 1.489 330 M HN -0.085 nan 8.290 nan 0.000 0.484 331 E N -0.270 119.931 120.200 0.003 0.000 2.957 331 E HA -0.147 4.207 4.350 0.007 0.000 0.287 331 E C 0.723 177.327 176.600 0.006 0.000 0.976 331 E CA 0.917 57.323 56.400 0.009 0.000 0.907 331 E CB -2.450 27.259 29.700 0.014 0.000 1.456 331 E HN 0.715 nan 8.360 nan 0.000 0.421 332 G N -0.336 108.450 108.800 -0.022 0.000 2.527 332 G HA2 -0.353 3.612 3.960 0.007 0.000 0.227 332 G HA3 -0.353 3.612 3.960 0.007 0.000 0.227 332 G C 0.334 175.155 174.900 -0.131 0.000 1.291 332 G CA 0.032 45.115 45.100 -0.030 0.000 0.904 332 G HN 0.105 nan 8.290 nan 0.000 0.577 333 Y N 1.903 122.199 120.300 -0.007 0.000 2.519 333 Y HA 0.207 4.761 4.550 0.008 0.000 0.287 333 Y C 2.889 178.717 175.900 -0.120 0.000 1.128 333 Y CA 1.786 59.849 58.100 -0.061 0.000 1.282 333 Y CB -0.226 38.179 38.460 -0.092 0.000 1.027 333 Y HN 0.716 nan 8.280 nan 0.000 0.551 334 G N 1.178 109.994 108.800 0.027 0.000 2.480 334 G HA2 -0.221 3.743 3.960 0.007 0.000 0.216 334 G HA3 -0.221 3.743 3.960 0.007 0.000 0.216 334 G C -0.555 174.337 174.900 -0.013 0.000 1.200 334 G CA 0.846 45.932 45.100 -0.024 0.000 0.782 334 G HN 0.259 nan 8.290 nan 0.000 0.554 335 P HA -0.033 nan 4.420 nan 0.000 0.218 335 P C 1.945 179.305 177.300 0.101 0.000 1.149 335 P CA 0.409 63.540 63.100 0.051 0.000 0.817 335 P CB -0.028 31.696 31.700 0.040 0.000 0.785 336 L N 0.386 121.644 121.223 0.059 0.000 2.005 336 L HA -0.100 4.245 4.340 0.007 0.000 0.207 336 L C 1.862 178.891 176.870 0.265 0.000 1.072 336 L CA 2.020 56.948 54.840 0.146 0.000 0.744 336 L CB -1.215 40.847 42.059 0.004 0.000 0.895 336 L HN -0.207 nan 8.230 nan 0.000 0.433 337 K N -0.356 120.030 120.400 -0.025 0.000 2.280 337 K HA -0.044 4.281 4.320 0.007 0.000 0.202 337 K C 1.779 178.528 176.600 0.248 0.000 1.047 337 K CA 1.033 57.182 56.287 -0.229 0.000 0.942 337 K CB -0.300 31.587 32.500 -1.023 0.000 0.739 337 K HN 0.483 nan 8.250 nan 0.000 0.457 338 A N 0.973 123.920 122.820 0.211 0.000 2.238 338 A HA -0.070 4.254 4.320 0.007 0.000 0.208 338 A C 0.496 178.264 177.584 0.306 0.000 1.177 338 A CA 0.003 52.185 52.037 0.241 0.000 0.804 338 A CB -0.500 18.576 19.000 0.127 0.000 0.823 338 A HN 0.277 nan 8.150 nan 0.000 0.482 339 H N 0.683 119.971 119.070 0.363 0.000 3.001 339 H HA 0.031 4.592 4.556 0.008 0.000 0.334 339 H C -1.723 173.752 175.328 0.246 0.000 1.034 339 H CA -0.823 55.395 56.048 0.284 0.000 1.420 339 H CB 0.983 30.915 29.762 0.283 0.000 1.405 339 H HN 0.024 nan 8.280 nan 0.000 0.593 340 P HA -0.183 nan 4.420 nan 0.000 0.218 340 P C 1.371 178.754 177.300 0.138 0.000 1.146 340 P CA 0.933 64.001 63.100 -0.053 0.000 0.813 340 P CB -0.190 31.408 31.700 -0.169 0.000 0.778 341 F N -0.637 119.403 119.950 0.150 0.000 2.202 341 F HA -0.128 4.404 4.527 0.007 0.000 0.301 341 F C 1.311 177.036 175.800 -0.125 0.000 1.082 341 F CA 1.308 59.277 58.000 -0.051 0.000 1.313 341 F CB -0.564 38.290 39.000 -0.243 0.000 1.024 341 F HN -0.181 nan 8.300 nan 0.000 0.495 342 F N 0.349 120.411 119.950 0.187 0.000 2.660 342 F HA 0.169 4.700 4.527 0.008 0.000 0.302 342 F C 1.868 177.684 175.800 0.027 0.000 1.103 342 F CA -0.336 57.698 58.000 0.056 0.000 1.340 342 F CB -1.031 38.219 39.000 0.417 0.000 1.048 342 F HN 0.008 nan 8.300 nan 0.000 0.551 343 E N 0.365 120.652 120.200 0.146 0.000 2.097 343 E HA -0.222 4.132 4.350 0.007 0.000 0.196 343 E C 2.110 178.738 176.600 0.046 0.000 1.000 343 E CA 1.911 58.375 56.400 0.107 0.000 0.804 343 E CB -0.078 29.655 29.700 0.055 0.000 0.740 343 E HN 0.379 nan 8.360 nan 0.000 0.454 344 S N -0.046 115.635 115.700 -0.032 0.000 2.603 344 S HA 0.040 4.514 4.470 0.007 0.000 0.220 344 S C 0.787 175.322 174.600 -0.109 0.000 0.967 344 S CA -0.288 57.873 58.200 -0.065 0.000 0.920 344 S CB 0.081 63.225 63.200 -0.092 0.000 0.773 344 S HN -0.094 nan 8.310 nan 0.000 0.529 345 V N 3.110 122.924 119.914 -0.167 0.000 2.521 345 V HA 0.171 4.295 4.120 0.007 0.000 0.286 345 V C 0.377 176.240 176.094 -0.385 0.000 1.034 345 V CA 0.050 62.107 62.300 -0.405 0.000 1.045 345 V CB 0.639 31.947 31.823 -0.857 0.000 0.974 345 V HN 0.361 nan 8.190 nan 0.000 0.480 346 T N 5.719 120.091 114.554 -0.304 0.000 2.762 346 T HA 0.160 4.514 4.350 0.007 0.000 0.303 346 T C 0.507 175.096 174.700 -0.185 0.000 0.977 346 T CA -0.065 61.943 62.100 -0.154 0.000 0.961 346 T CB 0.322 69.155 68.868 -0.058 0.000 0.944 346 T HN 0.724 nan 8.240 nan 0.000 0.481 347 W N 1.531 122.833 121.300 0.003 0.000 2.476 347 W HA 0.054 4.718 4.660 0.007 0.000 0.281 347 W C 2.461 178.992 176.519 0.020 0.000 1.230 347 W CA 0.875 58.219 57.345 -0.002 0.000 1.287 347 W CB -0.476 28.978 29.460 -0.010 0.000 1.108 347 W HN 0.873 nan 8.180 nan 0.000 0.567 348 E N 1.108 121.442 120.200 0.224 0.000 2.028 348 E HA -0.324 4.030 4.350 0.007 0.000 0.217 348 E C 1.259 177.921 176.600 0.105 0.000 1.039 348 E CA 2.100 58.583 56.400 0.139 0.000 0.882 348 E CB -1.689 28.065 29.700 0.089 0.000 0.794 348 E HN 0.446 nan 8.360 nan 0.000 0.488 349 N N 0.046 118.782 118.700 0.058 0.000 2.908 349 N HA 0.552 5.296 4.740 0.007 0.000 0.316 349 N C 1.281 176.793 175.510 0.003 0.000 1.619 349 N CA 0.373 53.430 53.050 0.013 0.000 1.045 349 N CB -0.257 38.195 38.487 -0.058 0.000 1.357 349 N HN 0.392 nan 8.380 nan 0.000 0.501 350 L N 0.127 121.409 121.223 0.098 0.000 2.042 350 L HA -0.194 4.151 4.340 0.007 0.000 0.210 350 L C 2.818 179.818 176.870 0.217 0.000 1.076 350 L CA 1.501 56.429 54.840 0.147 0.000 0.749 350 L CB -0.153 42.017 42.059 0.186 0.000 0.893 350 L HN 0.836 nan 8.230 nan 0.000 0.432 351 H N -1.939 117.107 119.070 -0.040 0.000 2.545 351 H HA -0.074 4.487 4.556 0.008 0.000 0.282 351 H C 1.495 176.556 175.328 -0.445 0.000 1.020 351 H CA 0.912 56.750 56.048 -0.350 0.000 1.243 351 H CB -0.160 29.202 29.762 -0.668 0.000 1.377 351 H HN 0.292 nan 8.280 nan 0.000 0.581 352 Q N 0.384 119.836 119.800 -0.580 0.000 2.247 352 Q HA 0.171 4.515 4.340 0.007 0.000 0.211 352 Q C 0.328 176.286 176.000 -0.069 0.000 0.861 352 Q CA -0.160 55.411 55.803 -0.385 0.000 0.949 352 Q CB 0.648 29.110 28.738 -0.460 0.000 1.115 352 Q HN 0.705 nan 8.270 nan 0.000 0.507 353 Q N 0.428 120.276 119.800 0.081 0.000 2.299 353 Q HA 0.284 4.628 4.340 0.007 0.000 0.246 353 Q C -0.335 175.768 176.000 0.172 0.000 0.935 353 Q CA 0.016 55.900 55.803 0.136 0.000 0.887 353 Q CB 1.043 29.905 28.738 0.207 0.000 1.223 353 Q HN 0.165 nan 8.270 nan 0.000 0.439 354 T N 4.332 118.883 114.554 -0.005 0.000 2.752 354 T HA 0.199 4.553 4.350 0.007 0.000 0.295 354 T C -2.215 172.245 174.700 -0.399 0.000 0.923 354 T CA -1.152 60.871 62.100 -0.129 0.000 1.112 354 T CB 0.183 68.975 68.868 -0.126 0.000 0.884 354 T HN 0.322 nan 8.240 nan 0.000 0.525 355 P HA 0.175 nan 4.420 nan 0.000 0.269 355 P C -2.186 174.627 177.300 -0.811 0.000 1.209 355 P CA -1.209 61.139 63.100 -1.253 0.000 0.776 355 P CB -0.253 30.907 31.700 -0.900 0.000 0.876 356 P HA 0.117 nan 4.420 nan 0.000 0.269 356 P C -0.330 176.778 177.300 -0.321 0.000 1.209 356 P CA -0.018 62.813 63.100 -0.449 0.000 0.776 356 P CB 0.183 31.663 31.700 -0.368 0.000 0.876 357 K N 3.359 123.619 120.400 -0.233 0.000 2.368 357 K HA 0.178 4.503 4.320 0.007 0.000 0.282 357 K C 0.359 176.844 176.600 -0.192 0.000 1.035 357 K CA -0.283 55.892 56.287 -0.187 0.000 0.973 357 K CB -0.654 31.762 32.500 -0.139 0.000 0.957 357 K HN 0.519 nan 8.250 nan 0.000 0.474 358 L N 3.447 124.536 121.223 -0.223 0.000 2.401 358 L HA 0.512 4.856 4.340 0.007 0.000 0.283 358 L C 1.050 177.827 176.870 -0.154 0.000 1.151 358 L CA 0.901 55.566 54.840 -0.290 0.000 0.942 358 L CB -1.204 40.596 42.059 -0.432 0.000 1.283 358 L HN 1.270 nan 8.230 nan 0.000 0.442 359 T N 0.000 114.484 114.554 -0.117 0.000 3.816 359 T HA 0.000 4.354 4.350 0.007 0.000 0.228 359 T CA 0.000 62.064 62.100 -0.059 0.000 1.349 359 T CB 0.000 nan 68.868 nan 0.000 0.612 359 T HN 0.000 nan 8.240 nan 0.000 0.658