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 2h8m_1_A DATA FIRST_RESID 74 DATA SEQUENCE EKFAFQAEVN RMMKLIINSL YKNKEIFLRE LISNASDALD KIRLISLTDE DATA SEQUENCE NALAGNEELT VKIKCDKEKN LLHVTDTGVG MTREELVKNL GTIXXXGTSE DATA SEQUENCE FLNKMTEAQX XXXXTSELIG QFGVGFYSAF LVADKVIVTS KHNNDTQHIW DATA SEQUENCE ESDSNEFSVI ADPRGNTLGR GTTITLVLKE EASDYLELDT IKNLVKKYSQ DATA SEQUENCE FINFPIYVWS SKTXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXKTVWDW ELMN 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 74 E HA 0.000 nan 4.350 nan 0.000 0.291 74 E C 0.000 176.443 176.600 -0.261 0.000 1.382 74 E CA 0.000 56.323 56.400 -0.128 0.000 0.976 74 E CB 0.000 29.704 29.700 0.007 0.000 0.812 75 K N 0.950 121.046 120.400 -0.507 0.000 2.156 75 K HA 0.574 4.894 4.320 -0.000 0.000 0.271 75 K C -0.655 175.408 176.600 -0.896 0.000 0.995 75 K CA -0.030 55.964 56.287 -0.489 0.000 0.890 75 K CB 0.921 33.229 32.500 -0.320 0.000 1.073 75 K HN -0.130 nan 8.250 nan 0.000 0.454 76 F N -0.270 119.277 119.950 -0.670 0.000 2.613 76 F HA 0.550 5.077 4.527 -0.000 0.000 0.314 76 F C 0.048 175.355 175.800 -0.821 0.000 1.075 76 F CA -1.167 56.333 58.000 -0.833 0.000 0.945 76 F CB 1.685 39.854 39.000 -1.386 0.000 1.310 76 F HN 0.457 nan 8.300 nan 0.000 0.467 77 A N 1.032 123.684 122.820 -0.279 0.000 2.320 77 A HA 0.783 5.103 4.320 -0.000 0.000 0.334 77 A C -1.246 176.352 177.584 0.024 0.000 1.147 77 A CA -0.522 51.443 52.037 -0.121 0.000 0.820 77 A CB 0.473 19.467 19.000 -0.010 0.000 1.218 77 A HN 0.579 nan 8.150 nan 0.000 0.482 78 F N 0.644 120.730 119.950 0.226 0.000 2.410 78 F HA 0.259 4.786 4.527 -0.000 0.000 0.334 78 F C 1.262 177.173 175.800 0.185 0.000 1.134 78 F CA 0.496 58.681 58.000 0.308 0.000 1.227 78 F CB 0.927 40.072 39.000 0.242 0.000 1.194 78 F HN 0.698 nan 8.300 nan 0.000 0.571 79 Q N 1.960 122.003 119.800 0.405 0.000 2.392 79 Q HA 0.200 4.540 4.340 -0.000 0.000 0.262 79 Q C 0.928 177.043 176.000 0.192 0.000 1.003 79 Q CA 0.095 56.044 55.803 0.243 0.000 0.888 79 Q CB 1.419 30.288 28.738 0.217 0.000 1.260 79 Q HN 0.908 nan 8.270 nan 0.000 0.435 80 A N 3.778 126.675 122.820 0.128 0.000 1.917 80 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 80 A C 1.630 179.250 177.584 0.060 0.000 1.182 80 A CA 2.133 54.220 52.037 0.083 0.000 0.633 80 A CB -0.542 18.495 19.000 0.061 0.000 0.819 80 A HN 0.936 nan 8.150 nan 0.000 0.448 81 E N -0.462 119.784 120.200 0.076 0.000 2.160 81 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 81 E C 1.905 178.530 176.600 0.042 0.000 0.991 81 E CA 1.196 57.636 56.400 0.067 0.000 0.810 81 E CB -0.397 29.364 29.700 0.101 0.000 0.742 81 E HN 0.392 nan 8.360 nan 0.000 0.466 82 V N 1.518 121.461 119.914 0.048 0.000 2.453 82 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 82 V C 1.713 177.656 176.094 -0.251 0.000 1.048 82 V CA 1.477 63.725 62.300 -0.086 0.000 1.049 82 V CB -0.461 31.393 31.823 0.051 0.000 0.672 82 V HN 0.293 nan 8.190 nan 0.000 0.457 83 N N 0.578 119.196 118.700 -0.136 0.000 2.120 83 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 83 N C 1.994 177.413 175.510 -0.151 0.000 1.024 83 N CA 1.339 54.282 53.050 -0.179 0.000 0.852 83 N CB -0.292 38.157 38.487 -0.065 0.000 1.003 83 N HN 0.493 nan 8.380 nan 0.000 0.424 84 R N 0.133 120.583 120.500 -0.084 0.000 2.075 84 R HA -0.039 4.301 4.340 -0.000 0.000 0.232 84 R C 2.120 178.377 176.300 -0.071 0.000 1.126 84 R CA 1.050 57.112 56.100 -0.063 0.000 0.963 84 R CB -0.345 29.936 30.300 -0.030 0.000 0.858 84 R HN 0.159 nan 8.270 nan 0.000 0.435 85 M N 0.819 120.379 119.600 -0.067 0.000 2.080 85 M HA -0.136 4.344 4.480 -0.000 0.000 0.260 85 M C 2.081 178.342 176.300 -0.067 0.000 1.068 85 M CA 1.778 57.067 55.300 -0.019 0.000 1.109 85 M CB -0.167 32.453 32.600 0.034 0.000 1.342 85 M HN 0.072 nan 8.290 nan 0.000 0.405 86 M N -0.676 118.789 119.600 -0.224 0.000 2.117 86 M HA -0.262 4.218 4.480 -0.000 0.000 0.262 86 M C 2.050 178.295 176.300 -0.091 0.000 1.065 86 M CA 1.785 56.968 55.300 -0.196 0.000 1.114 86 M CB -0.499 31.871 32.600 -0.382 0.000 1.361 86 M HN 0.219 nan 8.290 nan 0.000 0.408 87 K N 0.394 120.729 120.400 -0.107 0.000 2.057 87 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 87 K C 1.900 178.477 176.600 -0.038 0.000 1.049 87 K CA 1.106 57.351 56.287 -0.070 0.000 0.931 87 K CB -0.242 32.214 32.500 -0.073 0.000 0.714 87 K HN 0.308 nan 8.250 nan 0.000 0.440 88 L N 0.845 122.045 121.223 -0.038 0.000 2.017 88 L HA -0.203 4.136 4.340 -0.000 0.000 0.208 88 L C 2.380 179.247 176.870 -0.004 0.000 1.073 88 L CA 1.235 56.054 54.840 -0.036 0.000 0.745 88 L CB -0.396 41.624 42.059 -0.065 0.000 0.894 88 L HN 0.181 nan 8.230 nan 0.000 0.432 89 I N -0.205 120.388 120.570 0.039 0.000 2.179 89 I HA -0.334 3.836 4.170 -0.000 0.000 0.242 89 I C 2.425 178.582 176.117 0.067 0.000 1.088 89 I CA 1.560 62.911 61.300 0.085 0.000 1.357 89 I CB -0.211 37.886 38.000 0.161 0.000 1.051 89 I HN 0.190 nan 8.210 nan 0.000 0.409 90 I N 0.821 121.423 120.570 0.053 0.000 2.286 90 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 90 I C 1.998 178.133 176.117 0.029 0.000 1.115 90 I CA 1.267 62.594 61.300 0.046 0.000 1.392 90 I CB -0.492 37.526 38.000 0.030 0.000 1.065 90 I HN 0.331 nan 8.210 nan 0.000 0.418 91 N N 0.356 119.063 118.700 0.012 0.000 2.354 91 N HA -0.092 4.647 4.740 -0.000 0.000 0.179 91 N C 1.991 177.507 175.510 0.010 0.000 1.021 91 N CA 1.524 54.577 53.050 0.006 0.000 0.887 91 N CB -0.112 38.370 38.487 -0.009 0.000 0.974 91 N HN 0.389 nan 8.380 nan 0.000 0.437 92 S N 0.016 115.723 115.700 0.012 0.000 2.425 92 S HA 0.121 4.591 4.470 -0.000 0.000 0.225 92 S C 1.557 176.176 174.600 0.032 0.000 1.024 92 S CA 0.232 58.440 58.200 0.013 0.000 0.951 92 S CB -0.184 63.017 63.200 0.002 0.000 0.796 92 S HN 0.168 nan 8.310 nan 0.000 0.498 93 L N 0.817 122.067 121.223 0.046 0.000 2.818 93 L HA 0.328 4.668 4.340 -0.000 0.000 0.243 93 L C 2.574 179.483 176.870 0.066 0.000 1.185 93 L CA 0.254 55.130 54.840 0.061 0.000 0.988 93 L CB -0.880 41.224 42.059 0.074 0.000 1.292 93 L HN 0.463 nan 8.230 nan 0.000 0.519 94 Y N 0.466 120.799 120.300 0.053 0.000 2.315 94 Y HA -0.274 4.276 4.550 -0.000 0.000 0.288 94 Y C 2.487 178.426 175.900 0.065 0.000 1.154 94 Y CA 2.028 60.161 58.100 0.055 0.000 1.229 94 Y CB -0.846 37.638 38.460 0.040 0.000 0.980 94 Y HN 0.413 nan 8.280 nan 0.000 0.540 95 K N 0.009 120.446 120.400 0.062 0.000 2.243 95 K HA 0.196 4.516 4.320 -0.000 0.000 0.201 95 K C 0.917 177.569 176.600 0.087 0.000 1.051 95 K CA 1.086 57.413 56.287 0.066 0.000 0.970 95 K CB -1.458 31.073 32.500 0.053 0.000 0.755 95 K HN 1.276 nan 8.250 nan 0.000 0.465 96 N N 1.349 120.107 118.700 0.098 0.000 2.757 96 N HA 0.226 4.966 4.740 -0.000 0.000 0.296 96 N C 0.849 176.450 175.510 0.150 0.000 1.874 96 N CA -0.040 53.085 53.050 0.125 0.000 0.885 96 N CB -0.024 38.528 38.487 0.109 0.000 1.242 96 N HN 0.438 nan 8.380 nan 0.000 0.488 97 K N 0.199 120.704 120.400 0.176 0.000 2.211 97 K HA -0.215 4.105 4.320 -0.000 0.000 0.204 97 K C 1.780 178.559 176.600 0.298 0.000 1.047 97 K CA 1.740 58.145 56.287 0.197 0.000 0.935 97 K CB 0.162 32.773 32.500 0.184 0.000 0.728 97 K HN 0.857 nan 8.250 nan 0.000 0.452 98 E N 1.690 122.096 120.200 0.344 0.000 2.331 98 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 98 E C 1.751 178.418 176.600 0.113 0.000 1.008 98 E CA 1.152 57.764 56.400 0.352 0.000 0.843 98 E CB -0.706 29.248 29.700 0.423 0.000 0.761 98 E HN 0.474 nan 8.360 nan 0.000 0.507 99 I N 0.080 120.696 120.570 0.076 0.000 2.567 99 I HA -0.147 4.023 4.170 -0.000 0.000 0.257 99 I C 2.242 178.224 176.117 -0.226 0.000 1.184 99 I CA 0.829 62.046 61.300 -0.138 0.000 1.451 99 I CB -1.049 36.926 38.000 -0.042 0.000 1.089 99 I HN 0.190 nan 8.210 nan 0.000 0.441 100 F N 0.905 120.766 119.950 -0.149 0.000 2.161 100 F HA -0.159 4.368 4.527 -0.000 0.000 0.300 100 F C 1.928 177.619 175.800 -0.181 0.000 1.089 100 F CA 1.464 59.358 58.000 -0.176 0.000 1.282 100 F CB -1.154 37.718 39.000 -0.214 0.000 1.010 100 F HN 0.175 nan 8.300 nan 0.000 0.485 101 L N 1.007 121.332 121.223 -1.497 0.000 2.109 101 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 101 L C 2.772 179.335 176.870 -0.511 0.000 1.086 101 L CA 1.563 55.786 54.840 -1.028 0.000 0.760 101 L CB -0.962 40.588 42.059 -0.848 0.000 0.910 101 L HN 0.292 nan 8.230 nan 0.000 0.437 102 R N -0.722 119.326 120.500 -0.755 0.000 2.081 102 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 102 R C 1.982 178.067 176.300 -0.359 0.000 1.131 102 R CA 1.482 57.106 56.100 -0.793 0.000 0.960 102 R CB -0.054 29.471 30.300 -1.292 0.000 0.856 102 R HN 0.357 nan 8.270 nan 0.000 0.436 103 E N 0.777 120.802 120.200 -0.292 0.000 2.072 103 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 103 E C 2.122 178.663 176.600 -0.098 0.000 0.985 103 E CA 0.910 57.222 56.400 -0.147 0.000 0.801 103 E CB -0.193 29.453 29.700 -0.091 0.000 0.750 103 E HN 0.422 nan 8.360 nan 0.000 0.452 104 L N 0.353 121.512 121.223 -0.107 0.000 2.093 104 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 104 L C 2.521 179.366 176.870 -0.041 0.000 1.085 104 L CA 0.797 55.610 54.840 -0.044 0.000 0.755 104 L CB -0.378 41.670 42.059 -0.019 0.000 0.904 104 L HN 0.087 nan 8.230 nan 0.000 0.435 105 I N -0.927 119.606 120.570 -0.061 0.000 2.252 105 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 105 I C 2.846 178.958 176.117 -0.009 0.000 1.102 105 I CA 1.190 62.479 61.300 -0.018 0.000 1.385 105 I CB -0.196 37.808 38.000 0.006 0.000 1.064 105 I HN 0.195 nan 8.210 nan 0.000 0.414 106 S N 1.059 116.740 115.700 -0.031 0.000 2.368 106 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 106 S C 1.864 176.451 174.600 -0.022 0.000 1.030 106 S CA 1.733 59.924 58.200 -0.016 0.000 0.999 106 S CB -0.275 62.902 63.200 -0.038 0.000 0.844 106 S HN 0.401 nan 8.310 nan 0.000 0.459 107 N N 1.726 120.402 118.700 -0.040 0.000 2.166 107 N HA 0.034 4.774 4.740 -0.000 0.000 0.186 107 N C 1.859 177.332 175.510 -0.062 0.000 1.019 107 N CA 1.297 54.313 53.050 -0.057 0.000 0.856 107 N CB -0.869 37.583 38.487 -0.058 0.000 0.993 107 N HN 0.510 nan 8.380 nan 0.000 0.426 108 A N 0.196 122.987 122.820 -0.049 0.000 1.902 108 A HA -0.127 4.192 4.320 -0.000 0.000 0.217 108 A C 2.461 179.989 177.584 -0.092 0.000 1.181 108 A CA 1.943 53.938 52.037 -0.070 0.000 0.623 108 A CB -0.965 18.008 19.000 -0.046 0.000 0.818 108 A HN 0.320 nan 8.150 nan 0.000 0.443 109 S N -0.243 115.446 115.700 -0.019 0.000 2.368 109 S HA -0.202 4.268 4.470 -0.000 0.000 0.225 109 S C 1.672 176.295 174.600 0.038 0.000 1.030 109 S CA 1.802 60.042 58.200 0.066 0.000 0.999 109 S CB -0.551 62.748 63.200 0.164 0.000 0.844 109 S HN 0.559 nan 8.310 nan 0.000 0.459 110 D N 1.337 121.738 120.400 0.002 0.000 2.144 110 D HA -0.005 4.635 4.640 -0.000 0.000 0.199 110 D C 2.182 178.447 176.300 -0.059 0.000 0.984 110 D CA 1.311 55.302 54.000 -0.015 0.000 0.834 110 D CB -0.640 40.134 40.800 -0.044 0.000 0.955 110 D HN 0.503 nan 8.370 nan 0.000 0.465 111 A N 0.301 123.059 122.820 -0.103 0.000 1.969 111 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 111 A C 2.332 179.806 177.584 -0.183 0.000 1.169 111 A CA 0.774 52.734 52.037 -0.129 0.000 0.635 111 A CB -0.614 18.306 19.000 -0.134 0.000 0.810 111 A HN 0.206 nan 8.150 nan 0.000 0.445 112 L N -0.710 120.330 121.223 -0.306 0.000 2.109 112 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 112 L C 1.926 178.619 176.870 -0.295 0.000 1.086 112 L CA 1.058 55.559 54.840 -0.566 0.000 0.760 112 L CB -0.445 40.770 42.059 -1.407 0.000 0.910 112 L HN 0.265 nan 8.230 nan 0.000 0.437 113 D N 0.296 120.676 120.400 -0.032 0.000 2.144 113 D HA -0.157 4.483 4.640 -0.000 0.000 0.199 113 D C 2.162 178.488 176.300 0.043 0.000 0.984 113 D CA 1.088 55.177 54.000 0.150 0.000 0.834 113 D CB 0.052 40.939 40.800 0.144 0.000 0.955 113 D HN 0.269 nan 8.370 nan 0.000 0.465 114 K N 0.138 120.527 120.400 -0.018 0.000 2.026 114 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 114 K C 2.103 178.682 176.600 -0.034 0.000 1.048 114 K CA 0.575 56.846 56.287 -0.027 0.000 0.929 114 K CB -0.112 32.362 32.500 -0.043 0.000 0.713 114 K HN 0.060 nan 8.250 nan 0.000 0.439 115 I N 1.416 121.947 120.570 -0.066 0.000 2.439 115 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 115 I C 2.262 178.358 176.117 -0.035 0.000 1.139 115 I CA 1.142 62.399 61.300 -0.072 0.000 1.438 115 I CB -0.162 37.769 38.000 -0.114 0.000 1.085 115 I HN 0.030 nan 8.210 nan 0.000 0.427 116 R N -0.084 120.414 120.500 -0.003 0.000 2.081 116 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 116 R C 2.266 178.585 176.300 0.032 0.000 1.131 116 R CA 1.527 57.655 56.100 0.047 0.000 0.960 116 R CB -0.267 30.120 30.300 0.145 0.000 0.856 116 R HN 0.366 nan 8.270 nan 0.000 0.436 117 L N 0.256 121.494 121.223 0.025 0.000 2.093 117 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 117 L C 2.307 179.179 176.870 0.003 0.000 1.085 117 L CA 1.149 55.998 54.840 0.015 0.000 0.755 117 L CB -0.242 41.824 42.059 0.010 0.000 0.904 117 L HN 0.263 nan 8.230 nan 0.000 0.435 118 I N -0.503 120.063 120.570 -0.006 0.000 2.315 118 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 118 I C 2.671 178.780 176.117 -0.012 0.000 1.117 118 I CA 1.373 62.666 61.300 -0.012 0.000 1.404 118 I CB -0.264 37.721 38.000 -0.024 0.000 1.071 118 I HN 0.324 nan 8.210 nan 0.000 0.419 119 S N 1.055 116.748 115.700 -0.012 0.000 2.474 119 S HA -0.076 4.394 4.470 -0.000 0.000 0.235 119 S C 1.903 176.501 174.600 -0.002 0.000 0.997 119 S CA 0.665 58.859 58.200 -0.009 0.000 0.949 119 S CB -0.657 62.540 63.200 -0.005 0.000 0.766 119 S HN 0.426 nan 8.310 nan 0.000 0.517 120 L N 1.618 122.841 121.223 0.002 0.000 2.093 120 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 120 L C 3.074 179.944 176.870 -0.000 0.000 1.085 120 L CA 1.686 56.528 54.840 0.003 0.000 0.755 120 L CB -0.929 41.133 42.059 0.004 0.000 0.904 120 L HN 0.647 nan 8.230 nan 0.000 0.435 121 T N -5.695 108.858 114.554 -0.002 0.000 3.023 121 T HA 0.019 4.369 4.350 -0.000 0.000 0.249 121 T C 0.677 175.374 174.700 -0.004 0.000 1.050 121 T CA -0.227 61.871 62.100 -0.002 0.000 1.088 121 T CB 0.159 69.026 68.868 -0.002 0.000 0.946 121 T HN -0.023 nan 8.240 nan 0.000 0.480 122 D N 1.464 121.859 120.400 -0.007 0.000 2.373 122 D HA 0.468 5.108 4.640 -0.000 0.000 0.227 122 D C 1.143 177.436 176.300 -0.012 0.000 1.091 122 D CA 0.139 54.133 54.000 -0.010 0.000 0.840 122 D CB 1.686 42.477 40.800 -0.015 0.000 1.060 122 D HN 0.419 nan 8.370 nan 0.000 0.502 123 E N 3.477 123.671 120.200 -0.009 0.000 2.204 123 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 123 E C 1.101 177.693 176.600 -0.012 0.000 0.989 123 E CA 1.016 57.410 56.400 -0.009 0.000 0.824 123 E CB -0.432 29.265 29.700 -0.006 0.000 0.756 123 E HN 0.479 nan 8.360 nan 0.000 0.477 124 N N -0.352 118.339 118.700 -0.015 0.000 2.336 124 N HA 0.245 4.985 4.740 -0.000 0.000 0.189 124 N C 1.900 177.392 175.510 -0.031 0.000 1.113 124 N CA 0.735 53.773 53.050 -0.020 0.000 0.858 124 N CB 0.601 39.078 38.487 -0.017 0.000 0.970 124 N HN 0.447 nan 8.380 nan 0.000 0.471 125 A N 1.303 124.103 122.820 -0.034 0.000 1.915 125 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 125 A C 1.878 179.425 177.584 -0.062 0.000 1.198 125 A CA 1.226 53.232 52.037 -0.052 0.000 0.647 125 A CB -0.617 18.356 19.000 -0.045 0.000 0.825 125 A HN 0.290 nan 8.150 nan 0.000 0.456 126 L N -0.993 120.202 121.223 -0.046 0.000 2.629 126 L HA 0.172 4.512 4.340 -0.000 0.000 0.230 126 L C 2.486 179.331 176.870 -0.042 0.000 1.151 126 L CA 0.262 55.074 54.840 -0.048 0.000 0.924 126 L CB -0.301 41.737 42.059 -0.034 0.000 1.137 126 L HN 0.411 nan 8.230 nan 0.000 0.457 127 A N 0.817 123.614 122.820 -0.038 0.000 1.978 127 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 127 A C 2.295 179.858 177.584 -0.034 0.000 1.170 127 A CA 1.792 53.810 52.037 -0.031 0.000 0.636 127 A CB -0.754 18.231 19.000 -0.026 0.000 0.810 127 A HN 0.448 nan 8.150 nan 0.000 0.448 128 G N -1.800 106.973 108.800 -0.044 0.000 2.650 128 G HA2 0.101 4.060 3.960 -0.000 0.000 0.214 128 G HA3 0.101 4.060 3.960 -0.000 0.000 0.214 128 G C 0.420 175.294 174.900 -0.045 0.000 1.136 128 G CA 0.718 45.792 45.100 -0.044 0.000 0.789 128 G HN 0.482 nan 8.290 nan 0.000 0.536 129 N N -1.365 117.306 118.700 -0.048 0.000 3.466 129 N HA 0.153 4.893 4.740 -0.000 0.000 0.217 129 N C 0.580 176.062 175.510 -0.048 0.000 1.265 129 N CA 0.540 53.560 53.050 -0.049 0.000 0.887 129 N CB 0.263 38.713 38.487 -0.061 0.000 1.626 129 N HN 0.089 nan 8.380 nan 0.000 0.700 130 E N 1.681 121.860 120.200 -0.035 0.000 2.409 130 E HA -0.124 4.226 4.350 -0.000 0.000 0.198 130 E C 0.605 177.191 176.600 -0.022 0.000 1.024 130 E CA 1.193 57.578 56.400 -0.026 0.000 0.861 130 E CB -0.339 29.352 29.700 -0.016 0.000 0.788 130 E HN 0.767 nan 8.360 nan 0.000 0.521 131 E N -0.982 119.198 120.200 -0.034 0.000 2.283 131 E HA 0.567 4.917 4.350 -0.000 0.000 0.267 131 E C -0.465 176.111 176.600 -0.041 0.000 1.045 131 E CA -0.799 55.585 56.400 -0.027 0.000 0.884 131 E CB 1.278 30.952 29.700 -0.043 0.000 1.106 131 E HN 0.202 nan 8.360 nan 0.000 0.408 132 L N 2.444 123.662 121.223 -0.009 0.000 2.433 132 L HA 0.364 4.704 4.340 -0.000 0.000 0.256 132 L C -0.624 176.239 176.870 -0.011 0.000 1.063 132 L CA -0.397 54.408 54.840 -0.057 0.000 0.922 132 L CB 1.172 43.248 42.059 0.029 0.000 1.238 132 L HN 0.817 nan 8.230 nan 0.000 0.466 133 T N -1.095 113.418 114.554 -0.067 0.000 2.812 133 T HA 0.755 5.105 4.350 -0.000 0.000 0.294 133 T C -0.724 173.944 174.700 -0.054 0.000 1.159 133 T CA -0.778 61.326 62.100 0.007 0.000 1.008 133 T CB 2.439 71.345 68.868 0.064 0.000 1.289 133 T HN -0.066 nan 8.240 nan 0.000 0.514 134 V N 1.168 121.085 119.914 0.006 0.000 2.531 134 V HA 0.640 4.760 4.120 -0.000 0.000 0.301 134 V C -0.574 175.526 176.094 0.010 0.000 1.034 134 V CA -0.793 61.500 62.300 -0.012 0.000 0.865 134 V CB 1.658 33.488 31.823 0.012 0.000 0.995 134 V HN 0.896 nan 8.190 nan 0.000 0.424 135 K N 5.187 125.558 120.400 -0.048 0.000 2.471 135 K HA 0.690 5.010 4.320 -0.000 0.000 0.252 135 K C -1.386 175.312 176.600 0.164 0.000 0.938 135 K CA -0.481 55.745 56.287 -0.101 0.000 0.796 135 K CB 2.536 34.622 32.500 -0.690 0.000 1.161 135 K HN 0.536 nan 8.250 nan 0.000 0.425 136 I N 2.725 123.517 120.570 0.370 0.000 2.404 136 I HA 0.363 4.533 4.170 -0.000 0.000 0.293 136 I C -0.441 175.998 176.117 0.536 0.000 0.992 136 I CA -0.718 60.815 61.300 0.389 0.000 1.149 136 I CB 1.678 39.852 38.000 0.289 0.000 1.315 136 I HN 0.402 nan 8.210 nan 0.000 0.446 137 K N 5.714 126.384 120.400 0.450 0.000 2.427 137 K HA 0.596 4.916 4.320 -0.000 0.000 0.252 137 K C -1.718 175.092 176.600 0.350 0.000 0.931 137 K CA -0.443 56.094 56.287 0.418 0.000 0.793 137 K CB 2.005 34.684 32.500 0.299 0.000 1.211 137 K HN 0.668 nan 8.250 nan 0.000 0.426 138 C N 2.132 121.621 119.300 0.314 0.000 2.355 138 C HA 0.407 4.867 4.460 -0.000 0.000 0.332 138 C C -0.370 174.732 174.990 0.187 0.000 1.255 138 C CA -0.639 58.520 59.018 0.235 0.000 1.792 138 C CB 0.663 28.545 27.740 0.237 0.000 2.300 138 C HN 0.763 nan 8.230 nan 0.000 0.515 139 D N 1.377 121.855 120.400 0.131 0.000 2.441 139 D HA 0.239 4.879 4.640 -0.000 0.000 0.287 139 D C 1.013 177.350 176.300 0.061 0.000 1.198 139 D CA -0.137 53.915 54.000 0.087 0.000 0.894 139 D CB 0.639 41.506 40.800 0.111 0.000 1.070 139 D HN 0.683 nan 8.370 nan 0.000 0.499 140 K N 1.798 122.239 120.400 0.069 0.000 2.089 140 K HA -0.238 4.082 4.320 -0.000 0.000 0.210 140 K C 1.696 178.321 176.600 0.041 0.000 1.048 140 K CA 1.963 58.287 56.287 0.062 0.000 0.926 140 K CB -0.777 31.766 32.500 0.073 0.000 0.714 140 K HN 0.574 nan 8.250 nan 0.000 0.448 141 E N 0.123 120.340 120.200 0.029 0.000 2.097 141 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 141 E C 1.678 178.291 176.600 0.020 0.000 1.000 141 E CA 1.572 57.983 56.400 0.019 0.000 0.804 141 E CB 0.003 29.706 29.700 0.004 0.000 0.740 141 E HN 0.637 nan 8.360 nan 0.000 0.454 142 K N -0.093 120.322 120.400 0.025 0.000 2.374 142 K HA 0.032 4.352 4.320 -0.000 0.000 0.196 142 K C 0.271 176.883 176.600 0.020 0.000 1.023 142 K CA 0.336 56.639 56.287 0.026 0.000 1.103 142 K CB 0.278 32.801 32.500 0.039 0.000 0.848 142 K HN 0.069 nan 8.250 nan 0.000 0.528 143 N N 1.331 120.044 118.700 0.022 0.000 2.740 143 N HA -0.175 4.565 4.740 -0.000 0.000 0.248 143 N C -1.400 174.105 175.510 -0.009 0.000 1.062 143 N CA 0.618 53.678 53.050 0.017 0.000 0.704 143 N CB -1.350 37.148 38.487 0.018 0.000 0.968 143 N HN 0.163 nan 8.380 nan 0.000 0.547 144 L N -0.336 120.869 121.223 -0.030 0.000 2.354 144 L HA 0.707 5.047 4.340 -0.000 0.000 0.269 144 L C -0.327 176.443 176.870 -0.165 0.000 1.005 144 L CA -1.250 53.505 54.840 -0.142 0.000 0.819 144 L CB 1.686 43.605 42.059 -0.232 0.000 1.311 144 L HN 0.065 nan 8.230 nan 0.000 0.423 145 L N 2.217 123.307 121.223 -0.221 0.000 2.356 145 L HA 0.542 4.882 4.340 -0.000 0.000 0.277 145 L C -0.994 175.760 176.870 -0.193 0.000 0.996 145 L CA -0.011 54.781 54.840 -0.081 0.000 0.822 145 L CB 1.280 43.381 42.059 0.071 0.000 1.256 145 L HN 0.430 nan 8.230 nan 0.000 0.413 146 H N 4.544 123.696 119.070 0.136 0.000 2.489 146 H HA 0.608 5.164 4.556 -0.000 0.000 0.343 146 H C -1.142 174.269 175.328 0.138 0.000 1.086 146 H CA -0.658 55.462 56.048 0.121 0.000 1.198 146 H CB 2.331 32.157 29.762 0.107 0.000 1.490 146 H HN 0.383 nan 8.280 nan 0.000 0.504 147 V N 3.857 123.906 119.914 0.225 0.000 2.349 147 V HA 0.197 4.317 4.120 -0.000 0.000 0.284 147 V C 0.023 176.184 176.094 0.111 0.000 1.014 147 V CA -0.490 61.904 62.300 0.156 0.000 0.826 147 V CB 1.550 33.440 31.823 0.112 0.000 1.009 147 V HN 0.779 nan 8.190 nan 0.000 0.431 148 T N 4.078 118.681 114.554 0.082 0.000 2.807 148 T HA 0.617 4.967 4.350 -0.000 0.000 0.279 148 T C -0.672 174.010 174.700 -0.031 0.000 0.993 148 T CA -0.565 61.548 62.100 0.022 0.000 0.970 148 T CB 1.534 70.405 68.868 0.005 0.000 0.950 148 T HN 0.917 nan 8.240 nan 0.000 0.441 149 D N -0.094 120.274 120.400 -0.054 0.000 2.490 149 D HA 0.458 5.098 4.640 -0.000 0.000 0.232 149 D C 0.273 176.505 176.300 -0.113 0.000 1.053 149 D CA -0.837 53.105 54.000 -0.097 0.000 0.914 149 D CB 1.095 41.827 40.800 -0.113 0.000 1.431 149 D HN 0.393 nan 8.370 nan 0.000 0.483 150 T N -1.278 113.189 114.554 -0.145 0.000 3.242 150 T HA 0.519 4.868 4.350 -0.000 0.000 0.253 150 T C 0.901 175.500 174.700 -0.168 0.000 0.946 150 T CA -0.559 61.458 62.100 -0.137 0.000 0.944 150 T CB -0.255 68.538 68.868 -0.125 0.000 1.122 150 T HN 0.520 nan 8.240 nan 0.000 0.546 151 G N 0.546 109.240 108.800 -0.177 0.000 2.485 151 G HA2 0.307 4.267 3.960 -0.000 0.000 0.260 151 G HA3 0.307 4.267 3.960 -0.000 0.000 0.260 151 G C 1.089 175.899 174.900 -0.149 0.000 1.459 151 G CA -0.109 44.876 45.100 -0.192 0.000 1.060 151 G HN 0.248 nan 8.290 nan 0.000 0.546 152 V N 0.036 119.872 119.914 -0.131 0.000 2.626 152 V HA 0.318 4.438 4.120 -0.000 0.000 0.252 152 V C 1.532 177.572 176.094 -0.090 0.000 1.067 152 V CA 2.351 64.575 62.300 -0.127 0.000 1.081 152 V CB -1.221 30.561 31.823 -0.068 0.000 0.686 152 V HN 2.022 nan 8.190 nan 0.000 0.468 153 G N -0.032 108.743 108.800 -0.042 0.000 2.828 153 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.463 153 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.463 153 G C -0.619 174.338 174.900 0.095 0.000 1.394 153 G CA 0.109 45.215 45.100 0.010 0.000 0.862 153 G HN 0.539 nan 8.290 nan 0.000 0.540 154 M N 0.929 120.558 119.600 0.047 0.000 2.393 154 M HA 0.476 4.956 4.480 -0.000 0.000 0.299 154 M C 0.756 177.026 176.300 -0.050 0.000 1.103 154 M CA -0.414 54.861 55.300 -0.042 0.000 0.910 154 M CB 2.549 35.065 32.600 -0.140 0.000 1.659 154 M HN 1.067 nan 8.290 nan 0.000 0.445 155 T N -1.680 112.765 114.554 -0.181 0.000 2.788 155 T HA 0.293 4.643 4.350 -0.000 0.000 0.287 155 T C 1.011 175.586 174.700 -0.209 0.000 1.007 155 T CA -0.505 61.487 62.100 -0.180 0.000 1.005 155 T CB 1.258 69.963 68.868 -0.273 0.000 1.012 155 T HN 0.864 nan 8.240 nan 0.000 0.530 156 R N 0.537 120.838 120.500 -0.332 0.000 2.083 156 R HA -0.130 4.210 4.340 -0.000 0.000 0.237 156 R C 2.706 178.862 176.300 -0.241 0.000 1.137 156 R CA 2.208 58.033 56.100 -0.459 0.000 0.951 156 R CB -1.230 28.607 30.300 -0.771 0.000 0.851 156 R HN 0.906 nan 8.270 nan 0.000 0.434 157 E N 1.243 121.326 120.200 -0.195 0.000 2.118 157 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 157 E C 1.742 178.247 176.600 -0.158 0.000 0.992 157 E CA 1.677 57.991 56.400 -0.143 0.000 0.804 157 E CB -0.570 29.061 29.700 -0.115 0.000 0.741 157 E HN 0.763 nan 8.360 nan 0.000 0.458 158 E N -0.232 119.857 120.200 -0.185 0.000 2.106 158 E HA -0.014 4.336 4.350 -0.000 0.000 0.192 158 E C 2.319 178.778 176.600 -0.235 0.000 0.984 158 E CA 0.841 57.121 56.400 -0.200 0.000 0.806 158 E CB -0.149 29.423 29.700 -0.213 0.000 0.750 158 E HN 0.497 nan 8.360 nan 0.000 0.458 159 L N 0.498 121.586 121.223 -0.225 0.000 2.046 159 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 159 L C 2.429 179.146 176.870 -0.256 0.000 1.077 159 L CA 0.827 55.505 54.840 -0.269 0.000 0.747 159 L CB -0.360 41.636 42.059 -0.105 0.000 0.896 159 L HN 0.069 nan 8.230 nan 0.000 0.432 160 V N -0.158 119.652 119.914 -0.174 0.000 2.307 160 V HA -0.288 3.832 4.120 -0.000 0.000 0.245 160 V C 2.480 178.480 176.094 -0.156 0.000 1.045 160 V CA 1.956 64.137 62.300 -0.197 0.000 1.024 160 V CB -0.514 31.109 31.823 -0.334 0.000 0.651 160 V HN 0.430 nan 8.190 nan 0.000 0.449 161 K N 0.229 120.543 120.400 -0.143 0.000 2.021 161 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 161 K C 2.013 178.543 176.600 -0.117 0.000 1.047 161 K CA 1.491 57.722 56.287 -0.093 0.000 0.943 161 K CB -0.132 32.318 32.500 -0.084 0.000 0.725 161 K HN 0.402 nan 8.250 nan 0.000 0.439 162 N N 0.849 119.431 118.700 -0.196 0.000 2.309 162 N HA -0.097 4.643 4.740 -0.000 0.000 0.182 162 N C 1.561 176.891 175.510 -0.300 0.000 1.018 162 N CA 0.985 53.892 53.050 -0.237 0.000 0.876 162 N CB 0.020 38.333 38.487 -0.289 0.000 0.972 162 N HN 0.250 nan 8.380 nan 0.000 0.434 163 L N -1.419 119.558 121.223 -0.411 0.000 2.556 163 L HA 0.287 4.627 4.340 -0.000 0.000 0.226 163 L C 1.860 178.745 176.870 0.025 0.000 1.089 163 L CA 0.345 54.906 54.840 -0.465 0.000 0.864 163 L CB 0.082 41.440 42.059 -1.168 0.000 1.067 163 L HN 0.119 nan 8.230 nan 0.000 0.477 164 G N -0.326 108.440 108.800 -0.057 0.000 3.020 164 G HA2 0.092 4.052 3.960 -0.000 0.000 0.217 164 G HA3 0.092 4.052 3.960 -0.000 0.000 0.217 164 G C 0.578 175.694 174.900 0.360 0.000 1.144 164 G CA 0.718 45.924 45.100 0.177 0.000 0.760 164 G HN 0.329 nan 8.290 nan 0.000 0.548 165 T N -2.474 112.217 114.554 0.229 0.000 2.838 165 T HA 0.726 5.076 4.350 -0.000 0.000 0.292 165 T C -1.106 173.697 174.700 0.172 0.000 1.113 165 T CA -0.800 61.420 62.100 0.202 0.000 1.008 165 T CB 2.666 71.612 68.868 0.131 0.000 1.259 165 T HN 0.125 nan 8.240 nan 0.000 0.520 171 T N 0.646 115.337 114.554 0.228 0.000 2.708 171 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 171 T C 2.706 177.422 174.700 0.026 0.000 1.037 171 T CA 2.005 64.194 62.100 0.148 0.000 1.146 171 T CB -0.073 68.951 68.868 0.259 0.000 0.865 171 T HN 0.266 nan 8.240 nan 0.000 0.435 172 S N 0.997 116.723 115.700 0.042 0.000 2.382 172 S HA -0.091 4.379 4.470 -0.000 0.000 0.228 172 S C 2.642 177.226 174.600 -0.026 0.000 1.027 172 S CA 1.506 59.713 58.200 0.012 0.000 0.991 172 S CB -0.572 62.642 63.200 0.023 0.000 0.823 172 S HN 0.802 nan 8.310 nan 0.000 0.469 173 E N 0.975 121.156 120.200 -0.031 0.000 2.072 173 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 173 E C 1.658 178.203 176.600 -0.091 0.000 0.985 173 E CA 1.264 57.636 56.400 -0.046 0.000 0.801 173 E CB -1.010 28.680 29.700 -0.017 0.000 0.750 173 E HN 0.549 nan 8.360 nan 0.000 0.452 174 F N 0.574 120.300 119.950 -0.374 0.000 2.102 174 F HA -0.007 4.520 4.527 -0.000 0.000 0.298 174 F C 2.290 177.932 175.800 -0.264 0.000 1.105 174 F CA 1.597 59.312 58.000 -0.475 0.000 1.239 174 F CB -0.344 37.986 39.000 -1.115 0.000 0.991 174 F HN 0.216 nan 8.300 nan 0.000 0.474 175 L N 0.648 121.737 121.223 -0.223 0.000 2.079 175 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 175 L C 2.400 179.137 176.870 -0.222 0.000 1.081 175 L CA 2.021 56.730 54.840 -0.219 0.000 0.752 175 L CB -1.250 40.766 42.059 -0.071 0.000 0.896 175 L HN 0.398 nan 8.230 nan 0.000 0.433 176 N N -0.224 118.375 118.700 -0.168 0.000 2.270 176 N HA -0.173 4.567 4.740 -0.000 0.000 0.181 176 N C 2.054 177.466 175.510 -0.162 0.000 1.016 176 N CA 1.695 54.667 53.050 -0.130 0.000 0.870 176 N CB -0.737 37.700 38.487 -0.082 0.000 0.979 176 N HN 0.500 nan 8.380 nan 0.000 0.431 177 K N 0.309 120.578 120.400 -0.219 0.000 2.097 177 K HA 0.158 4.478 4.320 -0.000 0.000 0.205 177 K C 2.147 178.579 176.600 -0.280 0.000 1.050 177 K CA 1.606 57.764 56.287 -0.216 0.000 0.938 177 K CB -0.644 31.736 32.500 -0.201 0.000 0.718 177 K HN 0.459 nan 8.250 nan 0.000 0.442 178 M N 1.150 120.480 119.600 -0.450 0.000 2.086 178 M HA -0.086 4.394 4.480 -0.000 0.000 0.261 178 M C 2.374 178.544 176.300 -0.216 0.000 1.067 178 M CA 2.119 57.181 55.300 -0.397 0.000 1.116 178 M CB -1.161 31.128 32.600 -0.519 0.000 1.348 178 M HN 0.450 nan 8.290 nan 0.000 0.407 179 T N 0.787 115.229 114.554 -0.186 0.000 2.746 179 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 179 T C 2.031 176.675 174.700 -0.093 0.000 1.039 179 T CA 2.040 64.070 62.100 -0.117 0.000 1.142 179 T CB -0.484 68.325 68.868 -0.098 0.000 0.866 179 T HN 0.653 nan 8.240 nan 0.000 0.444 180 E N 0.734 120.875 120.200 -0.100 0.000 2.418 180 E HA 0.310 4.660 4.350 -0.000 0.000 0.197 180 E C 2.045 178.605 176.600 -0.066 0.000 1.026 180 E CA 1.061 57.417 56.400 -0.073 0.000 0.862 180 E CB -0.761 28.898 29.700 -0.069 0.000 0.799 180 E HN 0.646 nan 8.360 nan 0.000 0.518 181 A N -0.755 122.014 122.820 -0.085 0.000 2.044 181 A HA 0.245 4.565 4.320 -0.000 0.000 0.213 181 A C 1.640 179.193 177.584 -0.051 0.000 1.169 181 A CA 0.972 52.969 52.037 -0.066 0.000 0.724 181 A CB 0.195 19.144 19.000 -0.085 0.000 0.840 181 A HN 0.493 nan 8.150 nan 0.000 0.463 189 S N 1.779 117.519 115.700 0.066 0.000 2.359 189 S HA -0.157 4.313 4.470 -0.000 0.000 0.223 189 S C 2.330 176.974 174.600 0.073 0.000 1.039 189 S CA 2.936 61.175 58.200 0.066 0.000 1.042 189 S CB -0.746 62.486 63.200 0.052 0.000 0.915 189 S HN 0.941 nan 8.310 nan 0.000 0.439 190 E N 0.864 121.107 120.200 0.071 0.000 2.107 190 E HA 0.053 4.403 4.350 -0.000 0.000 0.191 190 E C 2.092 178.761 176.600 0.114 0.000 0.982 190 E CA 1.229 57.672 56.400 0.071 0.000 0.809 190 E CB -0.984 28.749 29.700 0.055 0.000 0.756 190 E HN 0.687 nan 8.360 nan 0.000 0.459 191 L N -0.181 121.137 121.223 0.159 0.000 2.012 191 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 191 L C 2.897 180.013 176.870 0.409 0.000 1.073 191 L CA 1.521 56.537 54.840 0.293 0.000 0.748 191 L CB -0.487 41.741 42.059 0.281 0.000 0.891 191 L HN 0.310 nan 8.230 nan 0.000 0.431 192 I N -0.149 120.647 120.570 0.376 0.000 2.151 192 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 192 I C 2.614 178.818 176.117 0.145 0.000 1.080 192 I CA 1.655 63.166 61.300 0.353 0.000 1.339 192 I CB -0.972 37.185 38.000 0.262 0.000 1.039 192 I HN 0.325 nan 8.210 nan 0.000 0.409 193 G N -0.159 108.699 108.800 0.096 0.000 2.418 193 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 193 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 193 G C 1.557 176.463 174.900 0.010 0.000 1.158 193 G CA 0.378 45.495 45.100 0.028 0.000 0.771 193 G HN 0.417 nan 8.290 nan 0.000 0.545 194 Q N -0.952 118.879 119.800 0.052 0.000 2.096 194 Q HA -0.078 4.262 4.340 -0.000 0.000 0.204 194 Q C 2.071 178.079 176.000 0.015 0.000 0.982 194 Q CA 1.165 56.997 55.803 0.047 0.000 0.850 194 Q CB -0.211 28.589 28.738 0.104 0.000 0.901 194 Q HN 0.495 nan 8.270 nan 0.000 0.422 195 F N 0.023 119.817 119.950 -0.260 0.000 2.811 195 F HA 0.211 4.738 4.527 -0.000 0.000 0.301 195 F C 0.985 176.585 175.800 -0.334 0.000 1.151 195 F CA 0.768 58.493 58.000 -0.458 0.000 1.412 195 F CB 0.207 38.456 39.000 -1.253 0.000 1.113 195 F HN 0.144 nan 8.300 nan 0.000 0.579 196 G N 1.052 109.706 108.800 -0.243 0.000 2.272 196 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.280 196 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.280 196 G C 0.440 175.226 174.900 -0.190 0.000 1.067 196 G CA 0.470 45.431 45.100 -0.232 0.000 0.902 196 G HN 1.037 nan 8.290 nan 0.000 0.500 197 V N -2.955 116.924 119.914 -0.060 0.000 3.159 197 V HA 0.653 4.773 4.120 -0.000 0.000 0.333 197 V C 1.945 178.115 176.094 0.127 0.000 1.424 197 V CA 1.128 63.481 62.300 0.088 0.000 1.125 197 V CB 0.167 32.179 31.823 0.315 0.000 1.075 197 V HN 0.851 nan 8.190 nan 0.000 0.482 198 G N 0.786 109.617 108.800 0.051 0.000 2.462 198 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.220 198 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.220 198 G C 1.167 176.081 174.900 0.024 0.000 1.121 198 G CA 1.265 46.395 45.100 0.049 0.000 0.758 198 G HN 0.631 nan 8.290 nan 0.000 0.559 199 F N 0.954 120.782 119.950 -0.204 0.000 2.120 199 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 199 F C 2.229 177.901 175.800 -0.214 0.000 1.095 199 F CA 1.264 59.090 58.000 -0.290 0.000 1.249 199 F CB -0.210 38.491 39.000 -0.499 0.000 0.995 199 F HN 0.207 nan 8.300 nan 0.000 0.480 200 Y N 0.662 120.986 120.300 0.040 0.000 2.569 200 Y HA -0.125 4.425 4.550 -0.000 0.000 0.293 200 Y C 2.809 178.709 175.900 0.000 0.000 1.144 200 Y CA 0.871 58.995 58.100 0.040 0.000 1.321 200 Y CB -1.488 37.102 38.460 0.217 0.000 0.982 200 Y HN 0.248 nan 8.280 nan 0.000 0.558 201 S N -0.717 115.031 115.700 0.080 0.000 2.507 201 S HA -0.075 4.395 4.470 -0.000 0.000 0.235 201 S C 2.198 176.777 174.600 -0.036 0.000 0.988 201 S CA 0.480 58.722 58.200 0.070 0.000 0.944 201 S CB -0.519 62.731 63.200 0.083 0.000 0.762 201 S HN 0.356 nan 8.310 nan 0.000 0.526 202 A N 1.213 123.887 122.820 -0.242 0.000 1.972 202 A HA 0.102 4.422 4.320 -0.000 0.000 0.219 202 A C 1.618 178.932 177.584 -0.450 0.000 1.169 202 A CA 1.053 52.835 52.037 -0.426 0.000 0.635 202 A CB -1.009 17.561 19.000 -0.718 0.000 0.810 202 A HN 0.556 nan 8.150 nan 0.000 0.446 203 F N -0.106 119.752 119.950 -0.153 0.000 2.641 203 F HA 0.039 4.566 4.527 -0.000 0.000 0.298 203 F C 1.771 177.509 175.800 -0.102 0.000 1.146 203 F CA 0.365 58.305 58.000 -0.100 0.000 1.464 203 F CB -0.450 38.527 39.000 -0.039 0.000 1.101 203 F HN 0.119 nan 8.300 nan 0.000 0.585 204 L N -0.511 120.719 121.223 0.012 0.000 2.141 204 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 204 L C 1.970 178.786 176.870 -0.090 0.000 1.094 204 L CA 1.128 55.962 54.840 -0.010 0.000 0.763 204 L CB -0.366 41.693 42.059 -0.001 0.000 0.908 204 L HN 0.184 nan 8.230 nan 0.000 0.437 205 V N -5.388 114.368 119.914 -0.263 0.000 3.432 205 V HA 0.541 4.661 4.120 -0.000 0.000 0.298 205 V C 0.454 176.393 176.094 -0.259 0.000 1.464 205 V CA -0.087 62.021 62.300 -0.320 0.000 1.046 205 V CB 0.090 31.476 31.823 -0.728 0.000 0.887 205 V HN 0.091 nan 8.190 nan 0.000 0.441 206 A N -0.069 122.627 122.820 -0.208 0.000 2.365 206 A HA 0.723 5.043 4.320 -0.000 0.000 0.318 206 A C 0.224 177.835 177.584 0.046 0.000 1.091 206 A CA -0.183 51.776 52.037 -0.129 0.000 0.763 206 A CB 1.449 20.304 19.000 -0.241 0.000 1.248 206 A HN 0.124 nan 8.150 nan 0.000 0.442 207 D N 0.069 120.503 120.400 0.056 0.000 2.305 207 D HA 0.098 4.738 4.640 -0.000 0.000 0.206 207 D C 0.077 176.481 176.300 0.173 0.000 0.974 207 D CA 1.325 55.393 54.000 0.113 0.000 0.871 207 D CB 0.410 41.249 40.800 0.065 0.000 0.947 207 D HN 0.456 nan 8.370 nan 0.000 0.516 208 K N -0.149 120.330 120.400 0.131 0.000 2.525 208 K HA 0.417 4.737 4.320 -0.000 0.000 0.254 208 K C -1.719 174.933 176.600 0.086 0.000 0.934 208 K CA -0.526 55.859 56.287 0.164 0.000 0.802 208 K CB 2.581 35.148 32.500 0.112 0.000 1.295 208 K HN -0.354 nan 8.250 nan 0.000 0.433 209 V N 5.418 125.421 119.914 0.148 0.000 2.487 209 V HA 0.562 4.682 4.120 -0.000 0.000 0.298 209 V C -0.545 175.754 176.094 0.342 0.000 1.028 209 V CA -0.697 61.663 62.300 0.099 0.000 0.860 209 V CB 1.412 33.149 31.823 -0.143 0.000 0.991 209 V HN 0.652 nan 8.190 nan 0.000 0.427 210 I N 4.721 125.459 120.570 0.280 0.000 2.474 210 I HA 0.584 4.754 4.170 -0.000 0.000 0.294 210 I C -0.775 175.546 176.117 0.340 0.000 1.005 210 I CA -0.919 60.584 61.300 0.337 0.000 1.113 210 I CB 2.256 40.385 38.000 0.215 0.000 1.289 210 I HN 0.253 nan 8.210 nan 0.000 0.436 211 V N 4.583 124.740 119.914 0.405 0.000 2.409 211 V HA 0.343 4.463 4.120 -0.000 0.000 0.290 211 V C -0.190 176.019 176.094 0.191 0.000 1.017 211 V CA -0.415 62.022 62.300 0.227 0.000 0.841 211 V CB 1.699 33.548 31.823 0.043 0.000 1.003 211 V HN 0.748 nan 8.190 nan 0.000 0.426 212 T N 3.563 118.198 114.554 0.136 0.000 2.767 212 T HA 0.596 4.946 4.350 -0.000 0.000 0.284 212 T C -0.165 174.576 174.700 0.068 0.000 0.973 212 T CA -0.274 61.894 62.100 0.112 0.000 0.996 212 T CB 1.454 70.377 68.868 0.092 0.000 0.927 212 T HN 0.611 nan 8.240 nan 0.000 0.456 213 S N 1.831 117.575 115.700 0.074 0.000 2.546 213 S HA 0.695 5.165 4.470 -0.000 0.000 0.274 213 S C -1.590 173.054 174.600 0.072 0.000 1.121 213 S CA -0.851 57.376 58.200 0.044 0.000 0.887 213 S CB 1.362 64.567 63.200 0.008 0.000 1.094 213 S HN 0.585 nan 8.310 nan 0.000 0.474 214 K N 2.698 123.127 120.400 0.049 0.000 2.545 214 K HA 0.422 4.742 4.320 -0.000 0.000 0.252 214 K C -1.506 175.129 176.600 0.060 0.000 0.948 214 K CA -0.540 55.784 56.287 0.062 0.000 0.827 214 K CB 0.790 33.303 32.500 0.022 0.000 1.128 214 K HN 0.763 nan 8.250 nan 0.000 0.429 215 H N 3.536 122.606 119.070 -0.000 0.000 2.499 215 H HA 0.342 4.898 4.556 -0.000 0.000 0.340 215 H C 0.070 175.391 175.328 -0.011 0.000 1.148 215 H CA -0.364 55.673 56.048 -0.019 0.000 1.215 215 H CB 1.626 31.371 29.762 -0.028 0.000 1.529 215 H HN 0.665 nan 8.280 nan 0.000 0.510 216 N N 2.140 120.620 118.700 -0.367 0.000 2.272 216 N HA -0.156 4.584 4.740 -0.000 0.000 0.185 216 N C 0.389 175.943 175.510 0.073 0.000 1.014 216 N CA 0.901 53.868 53.050 -0.137 0.000 0.870 216 N CB 0.115 38.472 38.487 -0.215 0.000 0.975 216 N HN 0.551 nan 8.380 nan 0.000 0.433 217 N N 0.501 119.407 118.700 0.343 0.000 2.276 217 N HA 0.041 4.781 4.740 -0.000 0.000 0.212 217 N C -0.579 175.018 175.510 0.145 0.000 1.127 217 N CA 0.183 53.365 53.050 0.220 0.000 0.834 217 N CB 0.708 39.315 38.487 0.199 0.000 1.014 217 N HN 0.226 nan 8.380 nan 0.000 0.491 218 D N -0.989 119.507 120.400 0.160 0.000 2.677 218 D HA 0.219 4.859 4.640 -0.000 0.000 0.298 218 D C -0.559 175.827 176.300 0.144 0.000 1.250 218 D CA -0.275 53.802 54.000 0.129 0.000 0.888 218 D CB 1.249 42.108 40.800 0.098 0.000 1.397 218 D HN 0.031 nan 8.370 nan 0.000 0.461 219 T N -1.736 112.929 114.554 0.186 0.000 2.881 219 T HA 0.441 4.791 4.350 -0.000 0.000 0.278 219 T C 0.295 175.073 174.700 0.130 0.000 0.982 219 T CA -0.707 61.456 62.100 0.105 0.000 0.989 219 T CB 0.910 69.792 68.868 0.023 0.000 1.058 219 T HN 0.332 nan 8.240 nan 0.000 0.529 220 Q N 0.630 120.428 119.800 -0.004 0.000 2.313 220 Q HA 0.245 4.585 4.340 -0.000 0.000 0.266 220 Q C -1.086 174.822 176.000 -0.154 0.000 0.989 220 Q CA 0.016 55.823 55.803 0.007 0.000 0.890 220 Q CB 0.203 28.932 28.738 -0.015 0.000 1.200 220 Q HN 0.780 nan 8.270 nan 0.000 0.396 221 H N 1.928 121.030 119.070 0.052 0.000 2.907 221 H HA 0.581 5.137 4.556 -0.000 0.000 0.361 221 H C -0.949 174.438 175.328 0.098 0.000 1.194 221 H CA -0.625 55.468 56.048 0.074 0.000 1.152 221 H CB 1.427 31.237 29.762 0.080 0.000 1.867 221 H HN 0.524 nan 8.280 nan 0.000 0.561 222 I N 0.930 121.651 120.570 0.252 0.000 2.466 222 I HA 0.172 4.342 4.170 -0.000 0.000 0.289 222 I C -1.230 175.078 176.117 0.318 0.000 1.026 222 I CA -0.574 60.868 61.300 0.237 0.000 1.078 222 I CB 1.736 39.836 38.000 0.166 0.000 1.249 222 I HN 0.435 nan 8.210 nan 0.000 0.429 223 W N 7.246 128.617 121.300 0.118 0.000 2.520 223 W HA 0.575 5.235 4.660 -0.000 0.000 0.323 223 W C -0.759 175.860 176.519 0.168 0.000 1.062 223 W CA -0.114 57.309 57.345 0.131 0.000 1.215 223 W CB 1.349 30.826 29.460 0.028 0.000 1.340 223 W HN 0.527 nan 8.180 nan 0.000 0.516 224 E N 3.513 123.641 120.200 -0.119 0.000 2.356 224 E HA 0.701 5.051 4.350 -0.000 0.000 0.275 224 E C -1.462 174.893 176.600 -0.408 0.000 0.904 224 E CA -1.025 55.320 56.400 -0.091 0.000 0.757 224 E CB 2.055 31.782 29.700 0.045 0.000 1.232 224 E HN 0.244 nan 8.360 nan 0.000 0.442 225 S N 0.927 116.543 115.700 -0.140 0.000 2.542 225 S HA 0.343 4.813 4.470 -0.000 0.000 0.276 225 S C -1.310 173.488 174.600 0.330 0.000 1.148 225 S CA -0.313 57.912 58.200 0.042 0.000 0.886 225 S CB 1.012 64.238 63.200 0.044 0.000 1.109 225 S HN 0.681 nan 8.310 nan 0.000 0.458 226 D N 1.893 122.443 120.400 0.248 0.000 2.402 226 D HA 0.171 4.811 4.640 -0.000 0.000 0.216 226 D C 0.963 177.299 176.300 0.060 0.000 1.128 226 D CA 0.813 54.950 54.000 0.228 0.000 0.833 226 D CB 0.012 40.884 40.800 0.119 0.000 0.971 226 D HN 1.238 nan 8.370 nan 0.000 0.503 227 S N -0.608 115.097 115.700 0.008 0.000 2.488 227 S HA -0.236 4.234 4.470 -0.000 0.000 0.258 227 S C 0.663 175.237 174.600 -0.044 0.000 1.281 227 S CA 0.697 58.678 58.200 -0.365 0.000 1.334 227 S CB -2.403 60.213 63.200 -0.974 0.000 1.647 227 S HN 0.351 nan 8.310 nan 0.000 0.635 228 N N 2.734 121.491 118.700 0.095 0.000 2.280 228 N HA 0.256 4.996 4.740 -0.000 0.000 0.192 228 N C 0.334 175.959 175.510 0.191 0.000 1.109 228 N CA 1.043 54.158 53.050 0.109 0.000 0.855 228 N CB 0.409 38.920 38.487 0.040 0.000 0.974 228 N HN 1.036 nan 8.380 nan 0.000 0.482 229 E N -0.538 119.830 120.200 0.280 0.000 2.383 229 E HA 0.232 4.582 4.350 -0.000 0.000 0.274 229 E C -1.608 175.019 176.600 0.045 0.000 1.205 229 E CA -0.946 55.508 56.400 0.091 0.000 0.912 229 E CB 0.600 30.280 29.700 -0.033 0.000 1.345 229 E HN -0.087 nan 8.360 nan 0.000 0.413 230 F N -0.260 119.509 119.950 -0.301 0.000 2.645 230 F HA 0.847 5.374 4.527 -0.000 0.000 0.310 230 F C -1.216 174.429 175.800 -0.258 0.000 1.102 230 F CA -0.194 57.522 58.000 -0.473 0.000 0.952 230 F CB 1.963 40.406 39.000 -0.928 0.000 1.326 230 F HN 0.762 nan 8.300 nan 0.000 0.456 231 S N 1.223 116.886 115.700 -0.062 0.000 2.599 231 S HA 0.918 5.388 4.470 -0.000 0.000 0.287 231 S C -1.868 172.839 174.600 0.178 0.000 1.105 231 S CA -0.725 57.522 58.200 0.078 0.000 0.899 231 S CB 1.808 65.010 63.200 0.003 0.000 1.100 231 S HN 0.943 nan 8.310 nan 0.000 0.482 232 V N 2.622 122.726 119.914 0.317 0.000 2.577 232 V HA 0.664 4.784 4.120 -0.000 0.000 0.303 232 V C -0.445 175.816 176.094 0.279 0.000 1.042 232 V CA -0.629 61.864 62.300 0.321 0.000 0.872 232 V CB 1.181 33.214 31.823 0.349 0.000 0.998 232 V HN 1.044 nan 8.190 nan 0.000 0.423 233 I N 1.388 122.109 120.570 0.252 0.000 2.969 233 I HA 0.990 5.160 4.170 -0.000 0.000 0.307 233 I C 0.088 176.324 176.117 0.199 0.000 1.149 233 I CA -1.112 60.311 61.300 0.204 0.000 1.008 233 I CB 2.257 40.327 38.000 0.116 0.000 1.232 233 I HN 0.618 nan 8.210 nan 0.000 0.435 234 A N 2.382 125.258 122.820 0.092 0.000 2.477 234 A HA 0.159 4.479 4.320 -0.000 0.000 0.246 234 A C -0.158 177.352 177.584 -0.124 0.000 1.078 234 A CA -0.012 51.899 52.037 -0.210 0.000 0.770 234 A CB 0.048 18.949 19.000 -0.165 0.000 1.011 234 A HN 0.791 nan 8.150 nan 0.000 0.494 235 D N 3.441 123.737 120.400 -0.174 0.000 2.346 235 D HA 0.157 4.797 4.640 -0.000 0.000 0.260 235 D C -1.196 175.069 176.300 -0.060 0.000 1.252 235 D CA -1.561 52.399 54.000 -0.067 0.000 0.895 235 D CB 1.027 41.798 40.800 -0.048 0.000 1.097 235 D HN 0.298 nan 8.370 nan 0.000 0.489 236 P HA -0.061 nan 4.420 nan 0.000 0.234 236 P C 0.778 178.065 177.300 -0.022 0.000 1.167 236 P CA 0.441 63.527 63.100 -0.024 0.000 0.763 236 P CB 0.375 32.069 31.700 -0.010 0.000 0.835 237 R N -0.585 119.903 120.500 -0.021 0.000 2.276 237 R HA 0.256 4.596 4.340 -0.000 0.000 0.196 237 R C 1.413 177.698 176.300 -0.025 0.000 0.961 237 R CA 0.550 56.639 56.100 -0.020 0.000 1.024 237 R CB -0.265 30.025 30.300 -0.016 0.000 0.940 237 R HN 0.213 nan 8.270 nan 0.000 0.480 238 G N 1.637 110.417 108.800 -0.034 0.000 2.584 238 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.229 238 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.229 238 G C -0.741 174.140 174.900 -0.032 0.000 1.320 238 G CA -0.225 44.853 45.100 -0.036 0.000 0.891 238 G HN 0.366 nan 8.290 nan 0.000 0.573 239 N N 1.191 119.876 118.700 -0.025 0.000 2.555 239 N HA 0.402 5.141 4.740 -0.000 0.000 0.244 239 N C 1.517 177.015 175.510 -0.020 0.000 1.114 239 N CA 0.955 53.994 53.050 -0.019 0.000 0.963 239 N CB 0.490 38.968 38.487 -0.014 0.000 1.276 239 N HN 0.985 nan 8.380 nan 0.000 0.510 240 T N 0.005 114.547 114.554 -0.021 0.000 3.015 240 T HA 0.127 4.477 4.350 -0.000 0.000 0.250 240 T C 1.627 176.310 174.700 -0.028 0.000 1.057 240 T CA 0.120 62.205 62.100 -0.025 0.000 1.066 240 T CB -0.104 68.747 68.868 -0.029 0.000 0.959 240 T HN 0.317 nan 8.240 nan 0.000 0.488 241 L N 0.600 121.808 121.223 -0.024 0.000 2.270 241 L HA 0.342 4.682 4.340 -0.000 0.000 0.210 241 L C 2.524 179.372 176.870 -0.036 0.000 1.104 241 L CA 0.839 55.661 54.840 -0.030 0.000 0.804 241 L CB -0.690 41.355 42.059 -0.023 0.000 0.937 241 L HN 0.615 nan 8.230 nan 0.000 0.450 242 G N 0.508 109.289 108.800 -0.031 0.000 3.444 242 G HA2 -0.341 3.618 3.960 -0.000 0.000 0.222 242 G HA3 -0.341 3.618 3.960 -0.000 0.000 0.222 242 G C 0.560 175.434 174.900 -0.043 0.000 1.358 242 G CA 0.405 45.484 45.100 -0.035 0.000 0.880 242 G HN 0.352 nan 8.290 nan 0.000 0.555 243 R N -0.137 120.331 120.500 -0.054 0.000 2.764 243 R HA 0.545 4.885 4.340 -0.000 0.000 0.250 243 R C -0.036 176.220 176.300 -0.074 0.000 1.122 243 R CA 0.685 56.742 56.100 -0.072 0.000 1.022 243 R CB 0.673 30.914 30.300 -0.098 0.000 1.266 243 R HN 2.243 nan 8.270 nan 0.000 0.454 244 G N 0.967 109.726 108.800 -0.068 0.000 2.315 244 G HA2 0.073 4.033 3.960 -0.000 0.000 0.296 244 G HA3 0.073 4.033 3.960 -0.000 0.000 0.296 244 G C -1.536 173.337 174.900 -0.045 0.000 1.289 244 G CA -0.396 44.661 45.100 -0.070 0.000 0.996 244 G HN 0.581 nan 8.290 nan 0.000 0.487 245 T N 0.158 114.685 114.554 -0.046 0.000 2.956 245 T HA 0.699 5.049 4.350 -0.000 0.000 0.312 245 T C -0.823 173.875 174.700 -0.004 0.000 1.151 245 T CA -0.245 61.840 62.100 -0.026 0.000 1.024 245 T CB 2.013 70.849 68.868 -0.053 0.000 1.140 245 T HN 0.744 nan 8.240 nan 0.000 0.473 246 T N 3.366 117.938 114.554 0.030 0.000 2.792 246 T HA 0.529 4.879 4.350 -0.000 0.000 0.280 246 T C -0.373 174.391 174.700 0.108 0.000 0.990 246 T CA -0.644 61.499 62.100 0.071 0.000 0.960 246 T CB 0.476 69.392 68.868 0.081 0.000 0.939 246 T HN 0.344 nan 8.240 nan 0.000 0.439 247 I N 3.794 124.438 120.570 0.123 0.000 2.312 247 I HA 0.310 4.480 4.170 -0.000 0.000 0.290 247 I C 0.494 176.700 176.117 0.148 0.000 1.008 247 I CA -0.430 60.951 61.300 0.135 0.000 1.226 247 I CB 0.930 38.999 38.000 0.116 0.000 1.371 247 I HN 0.538 nan 8.210 nan 0.000 0.468 248 T N 7.720 122.362 114.554 0.146 0.000 2.779 248 T HA 0.612 4.962 4.350 -0.000 0.000 0.280 248 T C 0.058 174.753 174.700 -0.008 0.000 0.987 248 T CA -0.450 61.695 62.100 0.074 0.000 0.966 248 T CB 1.293 70.258 68.868 0.163 0.000 0.933 248 T HN 0.255 nan 8.240 nan 0.000 0.442 249 L N 3.283 124.449 121.223 -0.094 0.000 2.313 249 L HA 0.569 4.909 4.340 -0.000 0.000 0.283 249 L C -0.345 176.464 176.870 -0.102 0.000 1.013 249 L CA -1.212 53.562 54.840 -0.110 0.000 0.816 249 L CB 1.728 43.692 42.059 -0.158 0.000 1.236 249 L HN 0.328 nan 8.230 nan 0.000 0.419 250 V N 5.040 124.917 119.914 -0.061 0.000 2.320 250 V HA 0.236 4.356 4.120 -0.000 0.000 0.265 250 V C 0.538 176.608 176.094 -0.039 0.000 1.048 250 V CA -0.406 61.874 62.300 -0.032 0.000 0.865 250 V CB 0.844 32.671 31.823 0.008 0.000 1.043 250 V HN 0.532 nan 8.190 nan 0.000 0.474 251 L N 4.617 125.815 121.223 -0.042 0.000 2.483 251 L HA 0.226 4.566 4.340 -0.000 0.000 0.276 251 L C 0.875 177.741 176.870 -0.007 0.000 1.213 251 L CA 0.006 54.822 54.840 -0.040 0.000 0.843 251 L CB 0.224 42.283 42.059 -0.001 0.000 1.107 251 L HN 0.536 nan 8.230 nan 0.000 0.487 252 K N 1.525 121.919 120.400 -0.009 0.000 2.219 252 K HA 0.000 4.320 4.320 -0.000 0.000 0.258 252 K C 1.200 177.816 176.600 0.028 0.000 1.008 252 K CA -0.204 56.092 56.287 0.014 0.000 0.928 252 K CB 0.640 33.149 32.500 0.014 0.000 0.983 252 K HN 0.629 nan 8.250 nan 0.000 0.484 253 E N 1.764 121.981 120.200 0.028 0.000 2.118 253 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 253 E C 0.975 177.595 176.600 0.034 0.000 0.992 253 E CA 1.334 57.752 56.400 0.029 0.000 0.804 253 E CB -0.076 29.639 29.700 0.024 0.000 0.741 253 E HN 0.604 nan 8.360 nan 0.000 0.458 254 E N 1.172 121.396 120.200 0.039 0.000 2.511 254 E HA 0.017 4.367 4.350 -0.000 0.000 0.196 254 E C 1.073 177.715 176.600 0.071 0.000 1.066 254 E CA 0.756 57.183 56.400 0.045 0.000 0.871 254 E CB 0.408 30.135 29.700 0.045 0.000 0.863 254 E HN 0.339 nan 8.360 nan 0.000 0.520 255 A N 1.452 124.327 122.820 0.093 0.000 2.535 255 A HA 0.163 4.483 4.320 -0.000 0.000 0.273 255 A C 1.859 179.547 177.584 0.174 0.000 1.267 255 A CA 0.259 52.414 52.037 0.197 0.000 0.940 255 A CB -0.123 18.995 19.000 0.196 0.000 1.101 255 A HN 0.259 nan 8.150 nan 0.000 0.521 256 S N 0.245 115.988 115.700 0.072 0.000 2.440 256 S HA -0.197 4.273 4.470 -0.000 0.000 0.238 256 S C 1.108 175.716 174.600 0.014 0.000 1.010 256 S CA 1.371 59.601 58.200 0.051 0.000 0.972 256 S CB -0.376 62.842 63.200 0.030 0.000 0.774 256 S HN 0.532 nan 8.310 nan 0.000 0.501 257 D N 1.133 121.479 120.400 -0.089 0.000 2.182 257 D HA -0.097 4.543 4.640 -0.000 0.000 0.201 257 D C 0.939 177.111 176.300 -0.214 0.000 0.986 257 D CA 1.096 54.971 54.000 -0.208 0.000 0.847 257 D CB -0.369 40.207 40.800 -0.374 0.000 0.942 257 D HN 0.649 nan 8.370 nan 0.000 0.467 258 Y N 0.250 120.613 120.300 0.105 0.000 2.619 258 Y HA 0.084 4.633 4.550 -0.000 0.000 0.308 258 Y C 2.004 177.983 175.900 0.132 0.000 1.192 258 Y CA -0.006 58.185 58.100 0.152 0.000 1.319 258 Y CB -0.111 38.479 38.460 0.217 0.000 1.030 258 Y HN -0.065 nan 8.280 nan 0.000 0.517 259 L N -0.701 120.627 121.223 0.175 0.000 2.616 259 L HA 0.119 4.458 4.340 -0.000 0.000 0.229 259 L C 0.371 177.322 176.870 0.135 0.000 1.110 259 L CA 0.085 55.016 54.840 0.151 0.000 0.884 259 L CB 0.216 42.341 42.059 0.109 0.000 1.115 259 L HN -0.003 nan 8.230 nan 0.000 0.481 260 E N 1.032 121.293 120.200 0.102 0.000 2.259 260 E HA 0.143 4.493 4.350 -0.000 0.000 0.281 260 E C 0.956 177.618 176.600 0.104 0.000 1.027 260 E CA -0.149 56.302 56.400 0.086 0.000 0.838 260 E CB 2.068 31.790 29.700 0.036 0.000 1.066 260 E HN 0.156 nan 8.360 nan 0.000 0.401 261 L N 2.045 123.335 121.223 0.112 0.000 2.042 261 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 261 L C 2.271 179.179 176.870 0.063 0.000 1.076 261 L CA 2.132 57.035 54.840 0.106 0.000 0.749 261 L CB -0.752 41.359 42.059 0.087 0.000 0.893 261 L HN 0.669 nan 8.230 nan 0.000 0.432 262 D N -0.826 119.595 120.400 0.034 0.000 2.104 262 D HA -0.211 4.429 4.640 -0.000 0.000 0.194 262 D C 2.079 178.390 176.300 0.017 0.000 0.994 262 D CA 2.144 56.151 54.000 0.012 0.000 0.830 262 D CB -0.854 39.946 40.800 -0.001 0.000 0.959 262 D HN 0.356 nan 8.370 nan 0.000 0.452 263 T N 0.059 114.628 114.554 0.024 0.000 2.737 263 T HA -0.047 4.303 4.350 -0.000 0.000 0.265 263 T C 2.124 176.867 174.700 0.072 0.000 1.038 263 T CA 0.977 63.092 62.100 0.024 0.000 1.144 263 T CB -0.142 68.717 68.868 -0.015 0.000 0.866 263 T HN 0.362 nan 8.240 nan 0.000 0.434 264 I N 1.481 122.121 120.570 0.117 0.000 2.226 264 I HA -0.116 4.054 4.170 -0.000 0.000 0.245 264 I C 2.304 178.482 176.117 0.102 0.000 1.100 264 I CA 1.505 62.899 61.300 0.156 0.000 1.374 264 I CB -0.921 37.198 38.000 0.198 0.000 1.057 264 I HN 0.303 nan 8.210 nan 0.000 0.413 265 K N 0.491 120.938 120.400 0.077 0.000 2.057 265 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 265 K C 1.887 178.489 176.600 0.003 0.000 1.049 265 K CA 1.508 57.823 56.287 0.047 0.000 0.931 265 K CB -0.188 32.330 32.500 0.030 0.000 0.714 265 K HN 0.254 nan 8.250 nan 0.000 0.440 266 N N 0.954 119.648 118.700 -0.010 0.000 2.120 266 N HA -0.096 4.644 4.740 -0.000 0.000 0.188 266 N C 1.742 177.189 175.510 -0.106 0.000 1.024 266 N CA 0.980 53.999 53.050 -0.051 0.000 0.852 266 N CB -0.158 38.304 38.487 -0.041 0.000 1.003 266 N HN 0.078 nan 8.380 nan 0.000 0.424 267 L N -0.385 120.788 121.223 -0.083 0.000 2.056 267 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 267 L C 2.034 178.791 176.870 -0.187 0.000 1.078 267 L CA 0.655 55.379 54.840 -0.193 0.000 0.749 267 L CB -0.432 41.631 42.059 0.007 0.000 0.901 267 L HN 0.026 nan 8.230 nan 0.000 0.433 268 V N 0.220 120.119 119.914 -0.026 0.000 2.343 268 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 268 V C 2.579 178.656 176.094 -0.028 0.000 1.051 268 V CA 1.916 64.230 62.300 0.024 0.000 1.036 268 V CB -0.528 31.333 31.823 0.064 0.000 0.654 268 V HN 0.439 nan 8.190 nan 0.000 0.451 269 K N 0.443 120.805 120.400 -0.064 0.000 2.063 269 K HA -0.275 4.045 4.320 -0.000 0.000 0.208 269 K C 2.285 178.811 176.600 -0.123 0.000 1.048 269 K CA 2.093 58.329 56.287 -0.085 0.000 0.928 269 K CB -0.186 32.265 32.500 -0.082 0.000 0.713 269 K HN 0.399 nan 8.250 nan 0.000 0.442 270 K N -0.322 119.956 120.400 -0.203 0.000 2.026 270 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 270 K C 1.671 178.185 176.600 -0.143 0.000 1.048 270 K CA 1.673 57.805 56.287 -0.258 0.000 0.929 270 K CB -0.151 32.067 32.500 -0.470 0.000 0.713 270 K HN 0.316 nan 8.250 nan 0.000 0.439 271 Y N -0.298 119.996 120.300 -0.011 0.000 2.546 271 Y HA 0.051 4.601 4.550 -0.000 0.000 0.287 271 Y C 1.705 177.607 175.900 0.002 0.000 1.158 271 Y CA -0.207 57.893 58.100 0.001 0.000 1.307 271 Y CB 0.674 39.116 38.460 -0.030 0.000 1.036 271 Y HN 0.068 nan 8.280 nan 0.000 0.532 272 S N -0.629 115.127 115.700 0.094 0.000 2.540 272 S HA -0.071 4.399 4.470 -0.000 0.000 0.218 272 S C 1.689 176.260 174.600 -0.049 0.000 0.977 272 S CA -0.182 58.040 58.200 0.036 0.000 0.918 272 S CB 0.157 63.358 63.200 0.002 0.000 0.806 272 S HN 0.450 nan 8.310 nan 0.000 0.496 273 Q N 0.953 120.674 119.800 -0.132 0.000 2.062 273 Q HA -0.170 4.170 4.340 -0.000 0.000 0.209 273 Q C 0.294 176.000 176.000 -0.491 0.000 0.996 273 Q CA 1.865 57.433 55.803 -0.391 0.000 0.859 273 Q CB -0.155 28.201 28.738 -0.637 0.000 0.920 273 Q HN 0.602 nan 8.270 nan 0.000 0.415 274 F N 0.183 120.134 119.950 0.003 0.000 2.645 274 F HA 0.247 4.774 4.527 -0.000 0.000 0.300 274 F C -0.039 175.751 175.800 -0.017 0.000 1.115 274 F CA -0.568 57.426 58.000 -0.011 0.000 1.355 274 F CB 0.486 39.484 39.000 -0.003 0.000 1.026 274 F HN -0.020 nan 8.300 nan 0.000 0.536 275 I N 1.299 121.919 120.570 0.084 0.000 2.395 275 I HA 0.065 4.235 4.170 -0.000 0.000 0.289 275 I C 0.575 176.677 176.117 -0.026 0.000 1.023 275 I CA -0.134 61.208 61.300 0.070 0.000 1.350 275 I CB 0.631 38.687 38.000 0.095 0.000 1.409 275 I HN 0.158 nan 8.210 nan 0.000 0.507 276 N N 6.065 124.680 118.700 -0.141 0.000 2.375 276 N HA 0.145 4.885 4.740 -0.000 0.000 0.220 276 N C -0.841 174.246 175.510 -0.705 0.000 1.170 276 N CA 0.319 53.136 53.050 -0.388 0.000 0.833 276 N CB 0.010 38.215 38.487 -0.470 0.000 1.069 276 N HN 0.332 nan 8.380 nan 0.000 0.479 277 F N 0.604 120.536 119.950 -0.029 0.000 2.588 277 F HA 0.399 4.926 4.527 -0.000 0.000 0.310 277 F C -2.113 173.644 175.800 -0.072 0.000 1.082 277 F CA -2.445 55.534 58.000 -0.035 0.000 0.929 277 F CB 2.038 41.023 39.000 -0.025 0.000 1.254 277 F HN -0.172 nan 8.300 nan 0.000 0.455 278 P HA 0.278 nan 4.420 nan 0.000 0.271 278 P C -0.735 176.444 177.300 -0.202 0.000 1.216 278 P CA 0.258 63.276 63.100 -0.136 0.000 0.771 278 P CB 1.181 32.801 31.700 -0.134 0.000 0.864 279 I N 4.062 124.433 120.570 -0.331 0.000 2.406 279 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 279 I C -0.272 175.649 176.117 -0.327 0.000 0.999 279 I CA -0.917 60.264 61.300 -0.197 0.000 1.124 279 I CB 1.231 39.198 38.000 -0.055 0.000 1.289 279 I HN 0.305 nan 8.210 nan 0.000 0.441 280 Y N 4.490 124.821 120.300 0.052 0.000 2.524 280 Y HA 0.639 5.189 4.550 -0.000 0.000 0.344 280 Y C -0.152 175.950 175.900 0.337 0.000 1.012 280 Y CA -1.032 57.173 58.100 0.174 0.000 1.068 280 Y CB 2.083 40.634 38.460 0.151 0.000 1.249 280 Y HN 0.127 nan 8.280 nan 0.000 0.468 281 V N 1.776 122.047 119.914 0.594 0.000 2.540 281 V HA 0.148 4.268 4.120 -0.000 0.000 0.302 281 V C -0.889 175.582 176.094 0.628 0.000 1.035 281 V CA -1.181 61.453 62.300 0.556 0.000 0.873 281 V CB 1.853 33.865 31.823 0.315 0.000 0.992 281 V HN 0.831 nan 8.190 nan 0.000 0.428 282 W N 5.959 127.479 121.300 0.366 0.000 2.485 282 W HA 0.460 5.120 4.660 -0.000 0.000 0.315 282 W C 0.040 176.672 176.519 0.189 0.000 1.304 282 W CA 0.128 57.455 57.345 -0.031 0.000 1.345 282 W CB 1.124 30.396 29.460 -0.312 0.000 1.368 282 W HN 0.758 nan 8.180 nan 0.000 0.497 283 S N 3.159 118.683 115.700 -0.293 0.000 2.661 283 S HA 0.629 5.099 4.470 -0.000 0.000 0.285 283 S C -0.439 173.605 174.600 -0.927 0.000 1.138 283 S CA -0.892 57.081 58.200 -0.378 0.000 0.855 283 S CB 1.571 64.647 63.200 -0.207 0.000 1.136 283 S HN 0.437 nan 8.310 nan 0.000 0.484 284 S N -0.533 114.381 115.700 -1.309 0.000 2.654 284 S HA 0.918 5.388 4.470 -0.000 0.000 0.283 284 S C -0.344 173.823 174.600 -0.722 0.000 1.180 284 S CA -0.544 56.765 58.200 -1.485 0.000 1.021 284 S CB 0.923 63.061 63.200 -1.770 0.000 1.018 284 S HN 1.495 nan 8.310 nan 0.000 0.532 285 K N 0.770 120.831 120.400 -0.565 0.000 2.550 285 K HA 0.680 5.000 4.320 -0.000 0.000 0.252 285 K C -0.415 176.036 176.600 -0.247 0.000 0.943 285 K CA -0.838 55.252 56.287 -0.328 0.000 0.806 285 K CB 1.068 33.412 32.500 -0.260 0.000 1.289 285 K HN 0.767 nan 8.250 nan 0.000 0.435 329 T N 2.120 116.663 114.554 -0.019 0.000 2.744 329 T HA 0.574 4.924 4.350 -0.000 0.000 0.291 329 T C 0.010 174.688 174.700 -0.036 0.000 0.957 329 T CA 0.092 62.154 62.100 -0.063 0.000 1.002 329 T CB 0.198 69.057 68.868 -0.015 0.000 0.919 329 T HN 1.435 nan 8.240 nan 0.000 0.468 330 V N 0.983 120.805 119.914 -0.154 0.000 2.680 330 V HA 0.807 4.927 4.120 -0.000 0.000 0.309 330 V C -1.414 174.492 176.094 -0.312 0.000 1.052 330 V CA -1.348 60.894 62.300 -0.096 0.000 0.908 330 V CB 1.442 33.215 31.823 -0.084 0.000 1.001 330 V HN 0.836 nan 8.190 nan 0.000 0.431 331 W N 2.004 123.127 121.300 -0.296 0.000 2.551 331 W HA 0.838 5.498 4.660 -0.000 0.000 0.330 331 W C -0.138 175.784 176.519 -0.995 0.000 1.063 331 W CA 0.251 57.196 57.345 -0.666 0.000 1.222 331 W CB 1.646 30.743 29.460 -0.605 0.000 1.349 331 W HN 0.951 nan 8.180 nan 0.000 0.536 332 D N 0.125 119.782 120.400 -1.238 0.000 2.755 332 D HA 0.207 4.847 4.640 -0.000 0.000 0.277 332 D C -1.875 173.995 176.300 -0.718 0.000 1.261 332 D CA -1.013 52.372 54.000 -1.025 0.000 0.759 332 D CB 0.653 41.254 40.800 -0.333 0.000 1.279 332 D HN 0.273 nan 8.370 nan 0.000 0.420 333 W N 1.493 122.786 121.300 -0.012 0.000 2.303 333 W HA 0.302 4.962 4.660 -0.000 0.000 0.318 333 W C 0.683 177.287 176.519 0.143 0.000 1.362 333 W CA -0.194 57.244 57.345 0.155 0.000 1.234 333 W CB 0.480 29.966 29.460 0.042 0.000 1.248 333 W HN 0.167 nan 8.180 nan 0.000 0.546 334 E N 3.641 124.116 120.200 0.459 0.000 2.145 334 E HA 0.221 4.571 4.350 -0.000 0.000 0.270 334 E C -1.104 175.715 176.600 0.365 0.000 0.906 334 E CA -1.200 55.383 56.400 0.305 0.000 0.761 334 E CB 1.077 30.849 29.700 0.120 0.000 1.116 334 E HN 0.355 nan 8.360 nan 0.000 0.408 335 L N 5.227 126.615 121.223 0.275 0.000 2.462 335 L HA 0.047 4.387 4.340 -0.000 0.000 0.272 335 L C 0.448 177.282 176.870 -0.060 0.000 1.166 335 L CA 0.597 55.412 54.840 -0.042 0.000 0.880 335 L CB 0.617 42.651 42.059 -0.042 0.000 1.142 335 L HN 0.798 nan 8.230 nan 0.000 0.473 336 M N 3.268 122.791 119.600 -0.129 0.000 2.367 336 M HA 0.209 4.688 4.480 -0.000 0.000 0.256 336 M C -0.167 176.071 176.300 -0.103 0.000 1.091 336 M CA 0.176 55.431 55.300 -0.075 0.000 1.049 336 M CB -0.863 31.717 32.600 -0.033 0.000 1.406 336 M HN 0.812 nan 8.290 nan 0.000 0.498 337 N N 0.000 118.613 118.700 -0.145 0.000 1.763 337 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 337 N CA 0.000 52.969 53.050 -0.135 0.000 0.885 337 N CB 0.000 38.410 38.487 -0.129 0.000 1.341 337 N HN 0.000 nan 8.380 nan 0.000 0.667