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 3nx7_1_A DATA FIRST_RESID 106 DATA SEQUENCE GPVWRKHYIT YRINNYTPDM NREDVDYAIR KAFQVWSNVT PLKFSKINTG DATA SEQUENCE MADILVVFAR GAHGDDHAFD GKGGILAHAF GPGSGIGGDA HFDEDEFWTT DATA SEQUENCE HSGGTNLFLT AVHEIGHSLG LGHSSDPKAV MFPTYKYVDI NTFRLSADDI DATA SEQUENCE RGIQSLYG 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 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.937 3.960 -0.038 0.000 0.244 106 G C 0.000 174.813 174.900 -0.144 0.000 0.946 106 G CA 0.000 45.031 45.100 -0.115 0.000 0.502 107 P HA 0.612 nan 4.420 nan 0.000 0.274 107 P C -0.181 176.967 177.300 -0.254 0.000 1.231 107 P CA -0.338 62.637 63.100 -0.209 0.000 0.790 107 P CB 1.583 33.139 31.700 -0.240 0.000 0.951 108 V N -2.359 117.398 119.914 -0.262 0.000 3.102 108 V HA 0.559 4.656 4.120 -0.038 0.000 0.312 108 V C -0.903 175.081 176.094 -0.184 0.000 1.135 108 V CA -1.429 60.725 62.300 -0.242 0.000 1.022 108 V CB 1.429 33.033 31.823 -0.364 0.000 1.056 108 V HN 0.524 nan 8.190 nan 0.000 0.436 109 W N 1.433 122.864 121.300 0.217 0.000 2.253 109 W HA 0.557 5.193 4.660 -0.039 0.000 0.322 109 W C 1.083 177.674 176.519 0.121 0.000 1.342 109 W CA -0.612 56.833 57.345 0.167 0.000 1.218 109 W CB 0.639 30.210 29.460 0.185 0.000 1.205 109 W HN 0.398 nan 8.180 nan 0.000 0.551 110 R N 3.458 124.111 120.500 0.255 0.000 2.702 110 R HA 0.123 4.440 4.340 -0.038 0.000 0.314 110 R C -0.349 175.964 176.300 0.021 0.000 1.152 110 R CA -0.110 56.045 56.100 0.092 0.000 1.097 110 R CB -0.643 29.684 30.300 0.046 0.000 1.343 110 R HN 0.586 nan 8.270 nan 0.000 0.575 111 K N -2.016 118.397 120.400 0.022 0.000 2.556 111 K HA 0.377 4.674 4.320 -0.038 0.000 0.274 111 K C -0.219 176.283 176.600 -0.164 0.000 0.966 111 K CA -0.893 55.340 56.287 -0.090 0.000 0.865 111 K CB 1.229 33.755 32.500 0.043 0.000 1.444 111 K HN -0.193 nan 8.250 nan 0.000 0.433 112 H N -0.036 119.009 119.070 -0.042 0.000 2.553 112 H HA 0.119 4.652 4.556 -0.038 0.000 0.276 112 H C -0.291 174.778 175.328 -0.431 0.000 0.979 112 H CA 0.580 56.479 56.048 -0.249 0.000 1.268 112 H CB 0.189 29.749 29.762 -0.337 0.000 1.450 112 H HN 0.434 nan 8.280 nan 0.000 0.527 113 Y N 1.493 121.766 120.300 -0.045 0.000 2.404 113 Y HA 0.253 4.780 4.550 -0.038 0.000 0.344 113 Y C 0.154 175.939 175.900 -0.192 0.000 0.970 113 Y CA -0.532 57.490 58.100 -0.130 0.000 1.180 113 Y CB 0.911 39.325 38.460 -0.075 0.000 1.138 113 Y HN -0.105 nan 8.280 nan 0.000 0.510 114 I N 3.294 123.763 120.570 -0.167 0.000 2.441 114 I HA 0.332 4.479 4.170 -0.038 0.000 0.295 114 I C 0.259 176.327 176.117 -0.082 0.000 0.994 114 I CA -0.827 60.337 61.300 -0.227 0.000 1.144 114 I CB 1.756 39.568 38.000 -0.313 0.000 1.314 114 I HN 0.524 nan 8.210 nan 0.000 0.445 115 T N 3.385 117.872 114.554 -0.113 0.000 2.925 115 T HA 0.759 5.086 4.350 -0.038 0.000 0.285 115 T C -0.715 173.968 174.700 -0.030 0.000 1.021 115 T CA -0.562 61.488 62.100 -0.083 0.000 1.042 115 T CB 1.804 70.613 68.868 -0.099 0.000 1.037 115 T HN 0.504 nan 8.240 nan 0.000 0.481 116 Y N -0.267 119.924 120.300 -0.182 0.000 2.576 116 Y HA 0.840 5.368 4.550 -0.036 0.000 0.346 116 Y C -0.607 175.263 175.900 -0.051 0.000 1.018 116 Y CA -1.567 56.458 58.100 -0.125 0.000 1.050 116 Y CB 1.810 40.126 38.460 -0.240 0.000 1.280 116 Y HN 0.954 nan 8.280 nan 0.000 0.474 117 R N 2.815 123.384 120.500 0.114 0.000 2.621 117 R HA 0.607 4.924 4.340 -0.038 0.000 0.284 117 R C -1.986 174.393 176.300 0.132 0.000 0.998 117 R CA -0.805 55.315 56.100 0.033 0.000 0.895 117 R CB 1.675 31.987 30.300 0.019 0.000 1.195 117 R HN 0.957 nan 8.270 nan 0.000 0.450 118 I N 4.347 124.962 120.570 0.074 0.000 2.301 118 I HA 0.053 4.200 4.170 -0.038 0.000 0.292 118 I C 1.113 177.203 176.117 -0.046 0.000 1.046 118 I CA -0.240 61.049 61.300 -0.019 0.000 1.282 118 I CB 1.272 39.150 38.000 -0.202 0.000 1.409 118 I HN 0.756 nan 8.210 nan 0.000 0.484 119 N N 5.639 124.344 118.700 0.008 0.000 2.084 119 N HA -0.143 4.574 4.740 -0.038 0.000 0.190 119 N C 0.146 175.680 175.510 0.040 0.000 1.030 119 N CA 1.321 54.396 53.050 0.043 0.000 0.849 119 N CB 0.280 38.809 38.487 0.070 0.000 1.012 119 N HN 0.787 nan 8.380 nan 0.000 0.423 120 N N -2.308 116.399 118.700 0.012 0.000 2.823 120 N HA 0.078 4.795 4.740 -0.038 0.000 0.251 120 N C -1.920 173.577 175.510 -0.021 0.000 1.392 120 N CA -0.584 52.507 53.050 0.067 0.000 0.864 120 N CB 0.487 39.053 38.487 0.132 0.000 1.481 120 N HN -0.026 nan 8.380 nan 0.000 0.508 121 Y N -0.236 120.085 120.300 0.035 0.000 2.364 121 Y HA 0.350 4.879 4.550 -0.035 0.000 0.340 121 Y C 0.998 176.653 175.900 -0.408 0.000 0.975 121 Y CA -0.561 57.438 58.100 -0.168 0.000 1.089 121 Y CB 1.998 40.395 38.460 -0.105 0.000 1.192 121 Y HN 0.583 nan 8.280 nan 0.000 0.454 122 T N 5.464 119.475 114.554 -0.906 0.000 2.928 122 T HA 0.050 4.377 4.350 -0.038 0.000 0.305 122 T C -1.404 173.144 174.700 -0.253 0.000 1.035 122 T CA -1.190 60.487 62.100 -0.705 0.000 1.145 122 T CB 0.565 68.812 68.868 -1.034 0.000 0.963 122 T HN 0.518 nan 8.240 nan 0.000 0.545 123 P HA 0.088 nan 4.420 nan 0.000 0.245 123 P C 0.427 177.736 177.300 0.015 0.000 1.212 123 P CA 0.341 63.429 63.100 -0.020 0.000 0.774 123 P CB 0.270 31.985 31.700 0.024 0.000 0.999 124 D N -0.404 119.990 120.400 -0.010 0.000 2.264 124 D HA 0.015 4.632 4.640 -0.038 0.000 0.208 124 D C 1.112 177.344 176.300 -0.114 0.000 0.966 124 D CA 1.167 55.153 54.000 -0.024 0.000 0.864 124 D CB -0.073 40.564 40.800 -0.272 0.000 0.933 124 D HN 0.298 nan 8.370 nan 0.000 0.499 125 M N -0.090 119.448 119.600 -0.104 0.000 2.690 125 M HA 0.260 4.717 4.480 -0.038 0.000 0.302 125 M C -0.487 175.790 176.300 -0.038 0.000 1.234 125 M CA -0.942 54.313 55.300 -0.075 0.000 0.853 125 M CB 2.087 34.634 32.600 -0.088 0.000 1.748 125 M HN -0.348 nan 8.290 nan 0.000 0.469 126 N N 1.466 120.156 118.700 -0.016 0.000 2.492 126 N HA 0.115 4.832 4.740 -0.038 0.000 0.260 126 N C 0.600 176.086 175.510 -0.039 0.000 1.215 126 N CA -0.025 53.009 53.050 -0.026 0.000 0.923 126 N CB 0.886 39.368 38.487 -0.009 0.000 1.092 126 N HN 0.516 nan 8.380 nan 0.000 0.448 127 R N 2.063 122.496 120.500 -0.111 0.000 2.096 127 R HA -0.207 4.110 4.340 -0.038 0.000 0.240 127 R C 1.709 177.976 176.300 -0.055 0.000 1.139 127 R CA 1.562 57.531 56.100 -0.219 0.000 0.952 127 R CB -0.528 29.506 30.300 -0.443 0.000 0.854 127 R HN 0.787 nan 8.270 nan 0.000 0.436 128 E N 0.707 120.887 120.200 -0.033 0.000 2.160 128 E HA -0.191 4.137 4.350 -0.038 0.000 0.195 128 E C 0.852 177.514 176.600 0.104 0.000 0.991 128 E CA 1.499 57.919 56.400 0.033 0.000 0.810 128 E CB -0.140 29.558 29.700 -0.004 0.000 0.742 128 E HN 0.205 nan 8.360 nan 0.000 0.466 129 D N 0.753 121.205 120.400 0.087 0.000 2.194 129 D HA -0.059 4.558 4.640 -0.038 0.000 0.204 129 D C 2.154 178.546 176.300 0.154 0.000 0.964 129 D CA 0.793 54.870 54.000 0.128 0.000 0.846 129 D CB 0.056 40.903 40.800 0.078 0.000 0.962 129 D HN 0.123 nan 8.370 nan 0.000 0.490 130 V N 1.560 121.562 119.914 0.147 0.000 2.270 130 V HA -0.206 3.891 4.120 -0.038 0.000 0.245 130 V C 1.901 178.126 176.094 0.218 0.000 1.043 130 V CA 1.633 64.033 62.300 0.167 0.000 1.014 130 V CB -0.405 31.572 31.823 0.256 0.000 0.645 130 V HN 0.057 nan 8.190 nan 0.000 0.447 131 D N -0.879 119.707 120.400 0.310 0.000 2.126 131 D HA -0.255 4.362 4.640 -0.038 0.000 0.190 131 D C 1.941 178.409 176.300 0.280 0.000 1.001 131 D CA 2.039 56.224 54.000 0.308 0.000 0.841 131 D CB -0.373 40.600 40.800 0.288 0.000 0.949 131 D HN 0.606 nan 8.370 nan 0.000 0.446 132 Y N 1.049 121.423 120.300 0.123 0.000 2.200 132 Y HA -0.135 4.393 4.550 -0.036 0.000 0.290 132 Y C 2.348 178.306 175.900 0.097 0.000 1.137 132 Y CA 1.550 59.708 58.100 0.097 0.000 1.163 132 Y CB -0.049 38.445 38.460 0.057 0.000 0.988 132 Y HN -0.044 nan 8.280 nan 0.000 0.518 133 A N 0.539 123.404 122.820 0.075 0.000 1.883 133 A HA -0.205 4.093 4.320 -0.038 0.000 0.217 133 A C 2.052 179.646 177.584 0.018 0.000 1.186 133 A CA 1.961 54.022 52.037 0.040 0.000 0.624 133 A CB -0.887 18.159 19.000 0.076 0.000 0.822 133 A HN 0.500 nan 8.150 nan 0.000 0.444 134 I N -0.537 120.027 120.570 -0.009 0.000 2.252 134 I HA -0.165 3.982 4.170 -0.038 0.000 0.245 134 I C 2.515 178.633 176.117 0.001 0.000 1.102 134 I CA 1.638 62.892 61.300 -0.075 0.000 1.385 134 I CB -1.290 36.697 38.000 -0.021 0.000 1.064 134 I HN 0.445 nan 8.210 nan 0.000 0.414 135 R N 1.158 121.718 120.500 0.100 0.000 2.080 135 R HA -0.182 4.135 4.340 -0.038 0.000 0.236 135 R C 2.291 178.622 176.300 0.052 0.000 1.137 135 R CA 1.431 57.623 56.100 0.152 0.000 0.943 135 R CB 0.034 30.439 30.300 0.175 0.000 0.846 135 R HN 0.113 nan 8.270 nan 0.000 0.431 136 K N 0.188 120.518 120.400 -0.117 0.000 2.097 136 K HA -0.092 4.206 4.320 -0.038 0.000 0.206 136 K C 1.940 178.644 176.600 0.174 0.000 1.049 136 K CA 1.400 57.636 56.287 -0.085 0.000 0.933 136 K CB -0.375 31.890 32.500 -0.392 0.000 0.717 136 K HN 0.311 nan 8.250 nan 0.000 0.442 137 A N 0.291 123.169 122.820 0.097 0.000 1.898 137 A HA -0.085 4.212 4.320 -0.038 0.000 0.216 137 A C 2.140 179.571 177.584 -0.255 0.000 1.181 137 A CA 1.020 52.921 52.037 -0.226 0.000 0.620 137 A CB -0.695 18.027 19.000 -0.464 0.000 0.819 137 A HN 0.201 nan 8.150 nan 0.000 0.442 138 F N 0.124 119.943 119.950 -0.219 0.000 2.134 138 F HA -0.221 4.286 4.527 -0.034 0.000 0.299 138 F C 2.781 178.560 175.800 -0.034 0.000 1.097 138 F CA 1.873 59.663 58.000 -0.349 0.000 1.264 138 F CB -0.273 38.364 39.000 -0.605 0.000 1.001 138 F HN 0.273 nan 8.300 nan 0.000 0.479 139 Q N -0.297 119.629 119.800 0.209 0.000 2.170 139 Q HA -0.172 4.145 4.340 -0.038 0.000 0.203 139 Q C 2.346 178.423 176.000 0.127 0.000 0.976 139 Q CA 1.476 57.401 55.803 0.203 0.000 0.858 139 Q CB -0.404 28.417 28.738 0.138 0.000 0.907 139 Q HN 0.271 nan 8.270 nan 0.000 0.433 140 V N -0.412 119.508 119.914 0.011 0.000 2.324 140 V HA -0.276 3.821 4.120 -0.038 0.000 0.250 140 V C 1.482 177.447 176.094 -0.215 0.000 1.060 140 V CA 2.005 64.207 62.300 -0.162 0.000 1.042 140 V CB -0.508 31.090 31.823 -0.376 0.000 0.650 140 V HN 0.500 nan 8.190 nan 0.000 0.450 141 W N 0.041 121.409 121.300 0.114 0.000 2.494 141 W HA -0.058 4.579 4.660 -0.038 0.000 0.286 141 W C 2.821 179.479 176.519 0.231 0.000 1.218 141 W CA 0.860 58.297 57.345 0.153 0.000 1.313 141 W CB -0.499 29.032 29.460 0.118 0.000 1.105 141 W HN 0.286 nan 8.180 nan 0.000 0.561 142 S N 0.275 116.301 115.700 0.542 0.000 2.447 142 S HA -0.172 4.275 4.470 -0.038 0.000 0.233 142 S C 1.483 176.192 174.600 0.182 0.000 1.006 142 S CA 1.194 59.600 58.200 0.343 0.000 0.957 142 S CB -0.646 62.768 63.200 0.356 0.000 0.773 142 S HN 0.196 nan 8.310 nan 0.000 0.507 143 N N 1.820 120.615 118.700 0.159 0.000 2.364 143 N HA -0.042 4.675 4.740 -0.038 0.000 0.183 143 N C 1.395 176.956 175.510 0.084 0.000 1.022 143 N CA 1.495 54.599 53.050 0.091 0.000 0.883 143 N CB -0.182 38.337 38.487 0.054 0.000 0.965 143 N HN 0.697 nan 8.380 nan 0.000 0.438 144 V N -3.894 116.096 119.914 0.127 0.000 3.252 144 V HA 0.386 4.483 4.120 -0.038 0.000 0.320 144 V C 0.323 176.513 176.094 0.161 0.000 1.459 144 V CA -0.045 62.333 62.300 0.130 0.000 1.095 144 V CB -0.048 31.855 31.823 0.134 0.000 0.997 144 V HN 0.158 nan 8.190 nan 0.000 0.469 145 T N -3.311 111.330 114.554 0.146 0.000 2.812 145 T HA 0.627 4.954 4.350 -0.038 0.000 0.294 145 T C -2.604 172.120 174.700 0.039 0.000 1.159 145 T CA -0.990 61.184 62.100 0.124 0.000 1.008 145 T CB 1.593 70.527 68.868 0.110 0.000 1.289 145 T HN -0.002 nan 8.240 nan 0.000 0.514 146 P HA 0.280 nan 4.420 nan 0.000 0.245 146 P C 0.100 177.288 177.300 -0.186 0.000 1.212 146 P CA -0.108 62.928 63.100 -0.107 0.000 0.774 146 P CB -0.164 31.446 31.700 -0.150 0.000 0.999 147 L N 0.232 121.342 121.223 -0.189 0.000 2.436 147 L HA 0.233 4.550 4.340 -0.038 0.000 0.265 147 L C 0.924 177.483 176.870 -0.518 0.000 1.168 147 L CA -0.012 54.586 54.840 -0.403 0.000 0.815 147 L CB 0.309 42.014 42.059 -0.590 0.000 1.109 147 L HN -0.246 nan 8.230 nan 0.000 0.462 148 K N 2.553 122.560 120.400 -0.655 0.000 2.345 148 K HA 0.534 4.831 4.320 -0.038 0.000 0.255 148 K C -1.225 175.027 176.600 -0.579 0.000 0.934 148 K CA -0.446 55.553 56.287 -0.480 0.000 0.801 148 K CB 2.018 34.331 32.500 -0.312 0.000 1.137 148 K HN 0.170 nan 8.250 nan 0.000 0.424 149 F N 0.241 120.190 119.950 -0.002 0.000 2.469 149 F HA 0.444 4.949 4.527 -0.036 0.000 0.332 149 F C 0.370 176.162 175.800 -0.013 0.000 1.103 149 F CA -0.547 57.417 58.000 -0.061 0.000 0.979 149 F CB 2.101 40.997 39.000 -0.173 0.000 1.137 149 F HN 0.204 nan 8.300 nan 0.000 0.463 150 S N 1.723 117.481 115.700 0.096 0.000 2.547 150 S HA 0.358 4.806 4.470 -0.038 0.000 0.281 150 S C -0.945 173.416 174.600 -0.398 0.000 1.118 150 S CA -1.087 57.075 58.200 -0.065 0.000 0.947 150 S CB 1.954 65.124 63.200 -0.050 0.000 1.053 150 S HN 0.548 nan 8.310 nan 0.000 0.482 151 K N 3.456 123.493 120.400 -0.605 0.000 2.276 151 K HA 0.502 4.799 4.320 -0.038 0.000 0.283 151 K C -0.379 175.971 176.600 -0.417 0.000 1.044 151 K CA -0.432 55.289 56.287 -0.943 0.000 0.944 151 K CB 0.229 32.306 32.500 -0.704 0.000 1.012 151 K HN 0.721 nan 8.250 nan 0.000 0.472 152 I N 0.920 121.284 120.570 -0.344 0.000 2.797 152 I HA 0.352 4.499 4.170 -0.038 0.000 0.307 152 I C -0.373 175.677 176.117 -0.112 0.000 1.033 152 I CA -0.820 60.379 61.300 -0.169 0.000 1.071 152 I CB 2.207 40.132 38.000 -0.124 0.000 1.255 152 I HN 0.655 nan 8.210 nan 0.000 0.445 153 N N 1.065 119.731 118.700 -0.057 0.000 2.250 153 N HA 0.181 4.898 4.740 -0.038 0.000 0.190 153 N C -0.800 174.711 175.510 0.002 0.000 1.116 153 N CA 0.103 53.144 53.050 -0.016 0.000 0.881 153 N CB 0.726 39.212 38.487 -0.001 0.000 1.006 153 N HN 0.735 nan 8.380 nan 0.000 0.491 154 T N -0.656 113.893 114.554 -0.008 0.000 2.894 154 T HA 0.640 4.967 4.350 -0.038 0.000 0.309 154 T C 0.015 174.714 174.700 -0.002 0.000 1.208 154 T CA -0.340 61.762 62.100 0.003 0.000 1.016 154 T CB 2.061 70.931 68.868 0.004 0.000 1.192 154 T HN 0.261 nan 8.240 nan 0.000 0.491 155 G N 1.257 110.062 108.800 0.008 0.000 2.725 155 G HA2 -0.099 3.839 3.960 -0.038 0.000 0.220 155 G HA3 -0.099 3.839 3.960 -0.038 0.000 0.220 155 G C -0.431 174.477 174.900 0.013 0.000 1.357 155 G CA -0.513 44.592 45.100 0.008 0.000 0.866 155 G HN 0.908 nan 8.290 nan 0.000 0.548 156 M N 1.237 120.846 119.600 0.016 0.000 2.184 156 M HA 0.525 4.982 4.480 -0.038 0.000 0.351 156 M C 0.779 177.091 176.300 0.019 0.000 1.395 156 M CA 0.241 55.558 55.300 0.027 0.000 1.117 156 M CB 0.227 32.846 32.600 0.032 0.000 1.708 156 M HN 1.282 nan 8.290 nan 0.000 0.468 157 A N 3.866 126.705 122.820 0.031 0.000 2.281 157 A HA 0.355 4.652 4.320 -0.038 0.000 0.329 157 A C 0.443 178.047 177.584 0.033 0.000 1.122 157 A CA -0.757 51.290 52.037 0.016 0.000 0.850 157 A CB 0.642 19.659 19.000 0.028 0.000 1.207 157 A HN 0.876 nan 8.150 nan 0.000 0.495 158 D N 0.066 120.444 120.400 -0.036 0.000 2.097 158 D HA -0.051 4.567 4.640 -0.038 0.000 0.195 158 D C 0.175 176.524 176.300 0.082 0.000 0.989 158 D CA 1.775 55.717 54.000 -0.097 0.000 0.827 158 D CB 0.024 40.485 40.800 -0.565 0.000 0.966 158 D HN 0.485 nan 8.370 nan 0.000 0.456 159 I N 1.503 122.138 120.570 0.108 0.000 2.390 159 I HA 0.142 4.289 4.170 -0.038 0.000 0.283 159 I C -0.759 175.509 176.117 0.252 0.000 1.016 159 I CA -0.807 60.639 61.300 0.244 0.000 1.151 159 I CB 2.060 40.253 38.000 0.322 0.000 1.293 159 I HN -0.168 nan 8.210 nan 0.000 0.458 160 L N 8.431 129.796 121.223 0.236 0.000 2.276 160 L HA 0.457 4.774 4.340 -0.038 0.000 0.286 160 L C -0.475 176.544 176.870 0.249 0.000 1.061 160 L CA -0.149 54.823 54.840 0.220 0.000 0.807 160 L CB 1.391 43.567 42.059 0.194 0.000 1.177 160 L HN 0.270 nan 8.230 nan 0.000 0.429 161 V N 6.411 126.453 119.914 0.213 0.000 2.350 161 V HA 0.474 4.571 4.120 -0.038 0.000 0.276 161 V C -0.241 175.902 176.094 0.082 0.000 1.028 161 V CA -0.475 61.927 62.300 0.170 0.000 0.860 161 V CB 1.458 33.349 31.823 0.112 0.000 0.990 161 V HN 0.552 nan 8.190 nan 0.000 0.453 162 V N 5.641 125.610 119.914 0.093 0.000 2.604 162 V HA 0.558 4.656 4.120 -0.038 0.000 0.305 162 V C -0.735 175.278 176.094 -0.136 0.000 1.043 162 V CA -0.687 61.623 62.300 0.016 0.000 0.888 162 V CB 1.988 33.786 31.823 -0.041 0.000 0.995 162 V HN 0.641 nan 8.190 nan 0.000 0.429 163 F N 2.691 122.654 119.950 0.020 0.000 2.436 163 F HA 0.848 5.357 4.527 -0.031 0.000 0.340 163 F C 0.459 176.272 175.800 0.023 0.000 1.113 163 F CA -0.248 57.767 58.000 0.026 0.000 1.022 163 F CB 1.888 40.873 39.000 -0.025 0.000 1.128 163 F HN 0.649 nan 8.300 nan 0.000 0.466 164 A N 3.694 126.628 122.820 0.190 0.000 2.612 164 A HA 0.876 5.173 4.320 -0.038 0.000 0.293 164 A C -1.195 176.522 177.584 0.222 0.000 1.075 164 A CA -1.114 50.996 52.037 0.122 0.000 0.680 164 A CB 1.858 20.795 19.000 -0.106 0.000 1.279 164 A HN 0.835 nan 8.150 nan 0.000 0.411 165 R N 0.670 121.316 120.500 0.244 0.000 2.854 165 R HA 0.822 5.139 4.340 -0.038 0.000 0.271 165 R C 0.684 177.199 176.300 0.358 0.000 0.996 165 R CA -0.102 56.179 56.100 0.300 0.000 0.961 165 R CB 1.033 31.450 30.300 0.194 0.000 1.182 165 R HN 2.387 nan 8.270 nan 0.000 0.479 166 G N 1.097 110.129 108.800 0.387 0.000 2.614 166 G HA2 -0.315 3.622 3.960 -0.038 0.000 0.303 166 G HA3 -0.315 3.622 3.960 -0.038 0.000 0.303 166 G C -0.056 175.039 174.900 0.324 0.000 1.270 166 G CA 0.200 45.484 45.100 0.307 0.000 0.988 166 G HN 1.090 nan 8.290 nan 0.000 0.551 167 A N 1.229 124.155 122.820 0.176 0.000 2.409 167 A HA 0.587 4.885 4.320 -0.038 0.000 0.267 167 A C 0.769 178.420 177.584 0.111 0.000 1.127 167 A CA 0.994 53.068 52.037 0.062 0.000 0.795 167 A CB -0.127 18.884 19.000 0.018 0.000 1.061 167 A HN 1.802 nan 8.150 nan 0.000 0.502 168 H N 1.656 120.740 119.070 0.022 0.000 2.904 168 H HA 0.366 4.893 4.556 -0.049 0.000 0.242 168 H C 0.712 176.047 175.328 0.013 0.000 1.193 168 H CA 0.325 56.386 56.048 0.022 0.000 0.946 168 H CB -0.291 29.484 29.762 0.022 0.000 2.135 168 H HN 1.512 nan 8.280 nan 0.000 0.652 169 G N 1.668 110.394 108.800 -0.125 0.000 2.176 169 G HA2 -0.280 3.657 3.960 -0.038 0.000 0.232 169 G HA3 -0.280 3.657 3.960 -0.038 0.000 0.232 169 G C -0.197 174.652 174.900 -0.084 0.000 0.986 169 G CA 0.322 45.383 45.100 -0.064 0.000 0.643 169 G HN 0.727 nan 8.290 nan 0.000 0.522 170 D N -0.602 119.707 120.400 -0.152 0.000 2.616 170 D HA 0.580 5.197 4.640 -0.038 0.000 0.260 170 D C 0.197 176.349 176.300 -0.245 0.000 1.158 170 D CA -0.502 53.447 54.000 -0.084 0.000 1.085 170 D CB 0.415 41.331 40.800 0.193 0.000 1.222 170 D HN -0.132 nan 8.370 nan 0.000 0.626 171 D N -2.451 117.684 120.400 -0.442 0.000 2.395 171 D HA 0.077 4.694 4.640 -0.038 0.000 0.226 171 D C -0.763 175.114 176.300 -0.704 0.000 1.146 171 D CA -0.171 53.495 54.000 -0.557 0.000 0.830 171 D CB -0.475 40.034 40.800 -0.485 0.000 0.958 171 D HN 0.355 nan 8.370 nan 0.000 0.501 172 H N -0.461 118.502 119.070 -0.178 0.000 2.340 172 H HA 0.565 5.113 4.556 -0.012 0.000 0.233 172 H C 0.099 175.331 175.328 -0.159 0.000 1.435 172 H CA -0.644 55.302 56.048 -0.170 0.000 1.389 172 H CB 0.740 30.311 29.762 -0.318 0.000 1.491 172 H HN 0.054 nan 8.280 nan 0.000 0.518 173 A N 1.808 124.589 122.820 -0.066 0.000 2.498 173 A HA 0.207 4.505 4.320 -0.038 0.000 0.239 173 A C -0.138 177.527 177.584 0.136 0.000 1.068 173 A CA -0.040 51.989 52.037 -0.014 0.000 0.766 173 A CB -0.033 18.982 19.000 0.025 0.000 1.003 173 A HN 0.574 nan 8.150 nan 0.000 0.497 174 F N 0.238 120.380 119.950 0.321 0.000 2.378 174 F HA 0.273 4.763 4.527 -0.061 0.000 0.319 174 F C 1.090 176.973 175.800 0.138 0.000 1.155 174 F CA -0.184 57.944 58.000 0.215 0.000 1.157 174 F CB 1.166 40.270 39.000 0.173 0.000 1.252 174 F HN 0.720 nan 8.300 nan 0.000 0.550 175 D N -0.058 120.539 120.400 0.328 0.000 2.623 175 D HA 0.346 4.963 4.640 -0.038 0.000 0.252 175 D C 0.484 176.852 176.300 0.112 0.000 1.294 175 D CA 0.074 54.182 54.000 0.180 0.000 0.824 175 D CB 0.151 41.039 40.800 0.147 0.000 1.070 175 D HN 0.772 nan 8.370 nan 0.000 0.487 176 G N 0.917 109.783 108.800 0.111 0.000 2.693 176 G HA2 -0.269 3.669 3.960 -0.038 0.000 0.226 176 G HA3 -0.269 3.669 3.960 -0.038 0.000 0.226 176 G C -0.479 174.421 174.900 -0.000 0.000 1.354 176 G CA -0.502 44.630 45.100 0.053 0.000 0.873 176 G HN 0.489 nan 8.290 nan 0.000 0.562 177 K N 0.823 121.209 120.400 -0.023 0.000 2.448 177 K HA 0.483 4.780 4.320 -0.038 0.000 0.278 177 K C 1.123 177.683 176.600 -0.067 0.000 1.009 177 K CA 1.293 57.540 56.287 -0.067 0.000 0.995 177 K CB -0.106 32.356 32.500 -0.063 0.000 0.917 177 K HN 2.508 nan 8.250 nan 0.000 0.481 178 G N 2.202 110.936 108.800 -0.109 0.000 2.725 178 G HA2 0.059 3.996 3.960 -0.038 0.000 0.220 178 G HA3 0.059 3.996 3.960 -0.038 0.000 0.220 178 G C 0.452 175.315 174.900 -0.061 0.000 1.357 178 G CA -0.419 44.626 45.100 -0.091 0.000 0.866 178 G HN 1.322 nan 8.290 nan 0.000 0.548 179 G N -0.754 108.025 108.800 -0.035 0.000 2.591 179 G HA2 -0.138 3.800 3.960 -0.038 0.000 0.298 179 G HA3 -0.138 3.800 3.960 -0.038 0.000 0.298 179 G C 0.699 175.596 174.900 -0.006 0.000 1.195 179 G CA 0.715 45.814 45.100 -0.003 0.000 0.989 179 G HN 1.802 nan 8.290 nan 0.000 0.551 180 I N 2.478 123.073 120.570 0.043 0.000 2.587 180 I HA 0.138 4.285 4.170 -0.038 0.000 0.284 180 I C 1.687 177.779 176.117 -0.042 0.000 1.134 180 I CA 0.010 61.353 61.300 0.073 0.000 1.410 180 I CB 0.632 38.775 38.000 0.239 0.000 1.392 180 I HN 0.409 nan 8.210 nan 0.000 0.545 181 L N 6.519 127.700 121.223 -0.069 0.000 2.298 181 L HA 0.391 4.708 4.340 -0.038 0.000 0.209 181 L C 0.840 177.653 176.870 -0.095 0.000 1.084 181 L CA 0.232 55.008 54.840 -0.106 0.000 0.816 181 L CB -0.209 41.811 42.059 -0.065 0.000 0.967 181 L HN 0.756 nan 8.230 nan 0.000 0.460 182 A N -0.861 121.898 122.820 -0.101 0.000 2.597 182 A HA 0.603 4.900 4.320 -0.038 0.000 0.292 182 A C -1.457 176.082 177.584 -0.075 0.000 1.057 182 A CA -0.622 51.270 52.037 -0.241 0.000 0.674 182 A CB 0.929 19.658 19.000 -0.451 0.000 1.278 182 A HN 0.320 nan 8.150 nan 0.000 0.416 183 H N -0.820 118.222 119.070 -0.047 0.000 3.008 183 H HA 0.897 5.420 4.556 -0.055 0.000 0.354 183 H C -0.649 174.397 175.328 -0.470 0.000 1.252 183 H CA -0.674 55.235 56.048 -0.233 0.000 1.117 183 H CB 1.825 31.418 29.762 -0.282 0.000 1.857 183 H HN 1.538 nan 8.280 nan 0.000 0.547 184 A N 1.371 123.956 122.820 -0.392 0.000 2.556 184 A HA 0.620 4.917 4.320 -0.038 0.000 0.294 184 A C -1.908 175.234 177.584 -0.736 0.000 1.091 184 A CA -0.798 50.960 52.037 -0.464 0.000 0.704 184 A CB 1.570 20.476 19.000 -0.157 0.000 1.300 184 A HN 0.439 nan 8.150 nan 0.000 0.406 185 F N 0.751 120.584 119.950 -0.194 0.000 2.450 185 F HA 0.578 5.113 4.527 0.014 0.000 0.332 185 F C 1.284 177.009 175.800 -0.125 0.000 1.093 185 F CA -0.055 57.829 58.000 -0.195 0.000 1.003 185 F CB 1.723 40.619 39.000 -0.173 0.000 1.151 185 F HN 0.771 nan 8.300 nan 0.000 0.474 186 G N 1.774 110.571 108.800 -0.005 0.000 2.667 186 G HA2 0.355 4.292 3.960 -0.038 0.000 0.250 186 G HA3 0.355 4.292 3.960 -0.038 0.000 0.250 186 G C -2.745 172.057 174.900 -0.163 0.000 1.212 186 G CA -1.271 43.778 45.100 -0.084 0.000 0.874 186 G HN 0.328 nan 8.290 nan 0.000 0.561 187 P HA 0.348 nan 4.420 nan 0.000 0.265 187 P C 0.516 177.413 177.300 -0.671 0.000 1.187 187 P CA 1.001 63.496 63.100 -1.008 0.000 0.766 187 P CB 0.968 31.806 31.700 -1.436 0.000 0.820 188 G N 0.588 108.990 108.800 -0.663 0.000 2.336 188 G HA2 0.356 4.294 3.960 -0.038 0.000 0.300 188 G HA3 0.356 4.294 3.960 -0.038 0.000 0.300 188 G C -0.766 174.111 174.900 -0.038 0.000 1.375 188 G CA -0.344 44.600 45.100 -0.261 0.000 0.885 188 G HN 0.552 nan 8.290 nan 0.000 0.599 189 S N -0.460 115.242 115.700 0.003 0.000 2.608 189 S HA 0.703 5.150 4.470 -0.038 0.000 0.261 189 S C 1.570 176.193 174.600 0.039 0.000 1.314 189 S CA 1.023 59.259 58.200 0.060 0.000 0.992 189 S CB 1.024 64.243 63.200 0.032 0.000 0.935 189 S HN 2.844 nan 8.310 nan 0.000 0.564 190 G N 1.428 110.259 108.800 0.052 0.000 2.596 190 G HA2 -0.337 3.600 3.960 -0.038 0.000 0.304 190 G HA3 -0.337 3.600 3.960 -0.038 0.000 0.304 190 G C 0.676 175.587 174.900 0.018 0.000 1.189 190 G CA 0.377 45.489 45.100 0.019 0.000 0.986 190 G HN 1.259 nan 8.290 nan 0.000 0.548 191 I N 3.357 123.882 120.570 -0.074 0.000 2.916 191 I HA 0.190 4.337 4.170 -0.038 0.000 0.267 191 I C 1.935 177.979 176.117 -0.122 0.000 1.263 191 I CA 1.032 62.231 61.300 -0.167 0.000 1.471 191 I CB -0.884 36.851 38.000 -0.441 0.000 1.089 191 I HN 0.723 nan 8.210 nan 0.000 0.468 192 G N 0.204 108.983 108.800 -0.036 0.000 2.321 192 G HA2 0.270 4.208 3.960 -0.038 0.000 0.237 192 G HA3 0.270 4.208 3.960 -0.038 0.000 0.237 192 G C 1.039 176.087 174.900 0.246 0.000 1.282 192 G CA 0.242 45.373 45.100 0.051 0.000 0.886 192 G HN 0.647 nan 8.290 nan 0.000 0.528 193 G N 2.001 110.977 108.800 0.294 0.000 2.253 193 G HA2 -0.268 3.669 3.960 -0.038 0.000 0.251 193 G HA3 -0.268 3.669 3.960 -0.038 0.000 0.251 193 G C 0.280 175.389 174.900 0.349 0.000 0.998 193 G CA 0.477 45.866 45.100 0.482 0.000 0.621 193 G HN 0.812 nan 8.290 nan 0.000 0.524 194 D N 1.165 121.752 120.400 0.312 0.000 2.372 194 D HA 0.609 5.226 4.640 -0.038 0.000 0.243 194 D C 0.484 176.875 176.300 0.152 0.000 1.121 194 D CA 1.021 55.180 54.000 0.265 0.000 0.898 194 D CB 1.401 42.362 40.800 0.269 0.000 1.202 194 D HN 0.841 nan 8.370 nan 0.000 0.428 195 A N 2.479 125.369 122.820 0.117 0.000 2.330 195 A HA 0.477 4.774 4.320 -0.038 0.000 0.313 195 A C -0.976 176.613 177.584 0.008 0.000 1.124 195 A CA -0.642 51.350 52.037 -0.074 0.000 0.774 195 A CB 0.575 19.530 19.000 -0.075 0.000 1.198 195 A HN 0.669 nan 8.150 nan 0.000 0.465 196 H N 1.029 119.938 119.070 -0.269 0.000 2.466 196 H HA 0.526 5.061 4.556 -0.035 0.000 0.338 196 H C -1.544 173.447 175.328 -0.562 0.000 1.091 196 H CA -0.455 55.459 56.048 -0.223 0.000 1.207 196 H CB 1.717 31.485 29.762 0.010 0.000 1.466 196 H HN 0.590 nan 8.280 nan 0.000 0.493 197 F N 1.237 121.032 119.950 -0.259 0.000 2.444 197 F HA 0.080 4.599 4.527 -0.013 0.000 0.342 197 F C 0.423 176.040 175.800 -0.305 0.000 1.121 197 F CA -0.983 56.744 58.000 -0.454 0.000 0.997 197 F CB 1.251 39.565 39.000 -1.143 0.000 1.130 197 F HN 0.523 nan 8.300 nan 0.000 0.454 198 D N 2.829 122.954 120.400 -0.459 0.000 2.363 198 D HA -0.049 4.568 4.640 -0.038 0.000 0.263 198 D C 1.139 177.546 176.300 0.178 0.000 1.258 198 D CA 0.431 54.001 54.000 -0.716 0.000 0.907 198 D CB 0.823 41.017 40.800 -1.010 0.000 1.107 198 D HN 0.584 nan 8.370 nan 0.000 0.495 199 E N 2.550 122.895 120.200 0.242 0.000 2.265 199 E HA -0.156 4.171 4.350 -0.038 0.000 0.196 199 E C 0.742 177.449 176.600 0.179 0.000 0.996 199 E CA 0.959 57.571 56.400 0.354 0.000 0.832 199 E CB 0.139 30.001 29.700 0.269 0.000 0.756 199 E HN 0.431 nan 8.360 nan 0.000 0.491 200 D N 0.621 121.063 120.400 0.071 0.000 2.350 200 D HA -0.073 4.544 4.640 -0.038 0.000 0.216 200 D C 0.054 176.299 176.300 -0.092 0.000 0.968 200 D CA 0.523 54.527 54.000 0.008 0.000 0.894 200 D CB 0.012 40.821 40.800 0.015 0.000 0.909 200 D HN 0.235 nan 8.370 nan 0.000 0.520 201 E N -0.076 119.993 120.200 -0.219 0.000 2.345 201 E HA 0.136 4.463 4.350 -0.038 0.000 0.259 201 E C -0.321 175.979 176.600 -0.501 0.000 1.117 201 E CA -0.574 55.515 56.400 -0.519 0.000 0.913 201 E CB 0.632 29.672 29.700 -1.100 0.000 1.057 201 E HN -0.035 nan 8.360 nan 0.000 0.432 202 F N 1.607 121.179 119.950 -0.630 0.000 2.308 202 F HA 0.282 4.786 4.527 -0.039 0.000 0.370 202 F C -0.987 174.523 175.800 -0.484 0.000 1.100 202 F CA -1.196 56.551 58.000 -0.421 0.000 1.108 202 F CB 0.290 39.152 39.000 -0.230 0.000 1.293 202 F HN 0.303 nan 8.300 nan 0.000 0.478 203 W N 5.175 126.150 121.300 -0.542 0.000 2.238 203 W HA 0.466 5.095 4.660 -0.052 0.000 0.321 203 W C 0.342 176.445 176.519 -0.692 0.000 1.293 203 W CA -0.209 56.860 57.345 -0.460 0.000 1.204 203 W CB 1.188 30.497 29.460 -0.251 0.000 1.167 203 W HN 0.614 nan 8.180 nan 0.000 0.553 204 T N -2.224 112.180 114.554 -0.251 0.000 2.865 204 T HA 0.365 4.692 4.350 -0.038 0.000 0.294 204 T C 0.640 175.229 174.700 -0.185 0.000 1.119 204 T CA -0.349 61.513 62.100 -0.396 0.000 1.007 204 T CB 1.452 69.823 68.868 -0.829 0.000 1.225 204 T HN 0.413 nan 8.240 nan 0.000 0.515 205 T N -1.682 112.777 114.554 -0.159 0.000 3.107 205 T HA 0.244 4.572 4.350 -0.038 0.000 0.249 205 T C 0.666 175.427 174.700 0.102 0.000 1.096 205 T CA 0.786 62.911 62.100 0.042 0.000 1.012 205 T CB -0.895 68.052 68.868 0.131 0.000 0.977 205 T HN 0.989 nan 8.240 nan 0.000 0.527 206 H N -0.460 118.651 119.070 0.068 0.000 3.747 206 H HA 0.706 5.240 4.556 -0.036 0.000 0.343 206 H C 1.538 176.741 175.328 -0.209 0.000 1.692 206 H CA -0.291 55.768 56.048 0.018 0.000 1.262 206 H CB 0.373 30.132 29.762 -0.005 0.000 1.557 206 H HN -0.016 nan 8.280 nan 0.000 0.722 207 S N -0.878 114.666 115.700 -0.260 0.000 2.527 207 S HA 0.166 4.613 4.470 -0.038 0.000 0.222 207 S C 1.192 175.614 174.600 -0.296 0.000 0.985 207 S CA -0.037 57.631 58.200 -0.886 0.000 0.921 207 S CB -0.853 61.924 63.200 -0.706 0.000 0.772 207 S HN 0.832 nan 8.310 nan 0.000 0.529 208 G N 0.510 109.365 108.800 0.091 0.000 2.527 208 G HA2 0.470 4.407 3.960 -0.038 0.000 0.248 208 G HA3 0.470 4.407 3.960 -0.038 0.000 0.248 208 G C 0.905 175.788 174.900 -0.027 0.000 1.231 208 G CA -0.163 45.014 45.100 0.128 0.000 0.838 208 G HN 0.975 nan 8.290 nan 0.000 0.570 209 G N 0.328 109.160 108.800 0.053 0.000 2.652 209 G HA2 -0.200 3.737 3.960 -0.038 0.000 0.318 209 G HA3 -0.200 3.737 3.960 -0.038 0.000 0.318 209 G C 0.324 175.122 174.900 -0.169 0.000 1.295 209 G CA 0.800 45.893 45.100 -0.011 0.000 0.999 209 G HN 1.359 nan 8.290 nan 0.000 0.548 210 T N 1.681 116.032 114.554 -0.339 0.000 2.770 210 T HA 0.443 4.770 4.350 -0.038 0.000 0.283 210 T C 0.263 174.915 174.700 -0.079 0.000 0.988 210 T CA -0.429 61.409 62.100 -0.436 0.000 0.957 210 T CB 1.268 69.605 68.868 -0.886 0.000 0.930 210 T HN 0.683 nan 8.240 nan 0.000 0.443 211 N N 3.438 122.265 118.700 0.212 0.000 2.438 211 N HA -0.004 4.713 4.740 -0.038 0.000 0.267 211 N C 1.033 176.783 175.510 0.400 0.000 1.222 211 N CA -0.329 52.917 53.050 0.327 0.000 0.930 211 N CB 0.700 39.504 38.487 0.529 0.000 1.083 211 N HN 0.446 nan 8.380 nan 0.000 0.476 212 L N 6.805 128.232 121.223 0.339 0.000 2.012 212 L HA -0.133 4.184 4.340 -0.038 0.000 0.210 212 L C 1.921 178.818 176.870 0.046 0.000 1.073 212 L CA 1.774 56.706 54.840 0.154 0.000 0.748 212 L CB -1.087 40.955 42.059 -0.029 0.000 0.891 212 L HN 0.684 nan 8.230 nan 0.000 0.431 213 F N -0.396 119.533 119.950 -0.034 0.000 2.065 213 F HA -0.280 4.228 4.527 -0.031 0.000 0.298 213 F C 2.082 177.794 175.800 -0.146 0.000 1.112 213 F CA 2.119 60.046 58.000 -0.122 0.000 1.212 213 F CB -0.353 38.571 39.000 -0.126 0.000 0.975 213 F HN 0.078 nan 8.300 nan 0.000 0.476 214 L N -0.301 120.792 121.223 -0.217 0.000 2.056 214 L HA -0.208 4.109 4.340 -0.038 0.000 0.207 214 L C 2.387 179.142 176.870 -0.192 0.000 1.078 214 L CA 1.766 56.358 54.840 -0.414 0.000 0.749 214 L CB -1.100 40.907 42.059 -0.087 0.000 0.901 214 L HN 0.203 nan 8.230 nan 0.000 0.433 215 T N -0.130 114.484 114.554 0.100 0.000 2.746 215 T HA -0.165 4.162 4.350 -0.038 0.000 0.267 215 T C 1.996 176.781 174.700 0.142 0.000 1.039 215 T CA 1.307 63.535 62.100 0.213 0.000 1.142 215 T CB -0.245 68.884 68.868 0.435 0.000 0.866 215 T HN 0.440 nan 8.240 nan 0.000 0.444 216 A N 1.024 123.858 122.820 0.024 0.000 1.930 216 A HA -0.006 4.291 4.320 -0.038 0.000 0.217 216 A C 2.582 180.052 177.584 -0.189 0.000 1.175 216 A CA 1.086 53.108 52.037 -0.025 0.000 0.627 216 A CB -0.986 17.865 19.000 -0.248 0.000 0.815 216 A HN 0.344 nan 8.150 nan 0.000 0.443 217 V N -0.325 119.359 119.914 -0.384 0.000 2.282 217 V HA -0.350 3.747 4.120 -0.038 0.000 0.249 217 V C 2.467 178.646 176.094 0.142 0.000 1.057 217 V CA 2.625 64.756 62.300 -0.281 0.000 1.032 217 V CB -1.050 30.331 31.823 -0.737 0.000 0.645 217 V HN 0.886 nan 8.190 nan 0.000 0.447 218 H N -0.109 118.938 119.070 -0.039 0.000 2.321 218 H HA -0.143 4.376 4.556 -0.062 0.000 0.300 218 H C 2.372 177.617 175.328 -0.138 0.000 1.087 218 H CA 1.838 57.879 56.048 -0.011 0.000 1.319 218 H CB 0.147 29.914 29.762 0.009 0.000 1.379 218 H HN 0.321 nan 8.280 nan 0.000 0.501 219 E N 0.678 120.944 120.200 0.109 0.000 2.051 219 E HA -0.156 4.171 4.350 -0.038 0.000 0.192 219 E C 2.495 179.025 176.600 -0.116 0.000 0.991 219 E CA 1.273 57.680 56.400 0.011 0.000 0.799 219 E CB -0.311 29.314 29.700 -0.126 0.000 0.748 219 E HN 0.630 nan 8.360 nan 0.000 0.449 220 I N 0.843 121.301 120.570 -0.187 0.000 2.335 220 I HA -0.196 3.951 4.170 -0.038 0.000 0.251 220 I C 2.441 178.266 176.117 -0.486 0.000 1.129 220 I CA 1.162 62.260 61.300 -0.337 0.000 1.402 220 I CB -0.619 37.033 38.000 -0.581 0.000 1.069 220 I HN 0.110 nan 8.210 nan 0.000 0.424 221 G N 0.475 108.939 108.800 -0.559 0.000 2.476 221 G HA2 -0.283 3.655 3.960 -0.038 0.000 0.218 221 G HA3 -0.283 3.655 3.960 -0.038 0.000 0.218 221 G C 1.518 176.103 174.900 -0.524 0.000 1.164 221 G CA 0.949 45.526 45.100 -0.871 0.000 0.768 221 G HN 0.363 nan 8.290 nan 0.000 0.560 222 H N 0.754 119.630 119.070 -0.325 0.000 2.321 222 H HA -0.003 4.558 4.556 0.009 0.000 0.300 222 H C 3.053 178.282 175.328 -0.164 0.000 1.087 222 H CA 1.392 57.287 56.048 -0.255 0.000 1.319 222 H CB -0.607 29.007 29.762 -0.246 0.000 1.379 222 H HN 0.289 nan 8.280 nan 0.000 0.501 223 S N 0.525 116.237 115.700 0.019 0.000 2.419 223 S HA -0.076 4.371 4.470 -0.038 0.000 0.235 223 S C 2.192 176.963 174.600 0.284 0.000 1.019 223 S CA 0.697 58.988 58.200 0.150 0.000 0.982 223 S CB -0.137 63.160 63.200 0.163 0.000 0.789 223 S HN 0.295 nan 8.310 nan 0.000 0.490 224 L N -0.246 121.046 121.223 0.114 0.000 2.567 224 L HA 0.265 4.582 4.340 -0.038 0.000 0.225 224 L C 1.738 178.703 176.870 0.158 0.000 1.119 224 L CA 0.509 55.492 54.840 0.239 0.000 0.871 224 L CB -0.073 41.993 42.059 0.013 0.000 1.036 224 L HN 0.508 nan 8.230 nan 0.000 0.459 225 G N -0.020 108.771 108.800 -0.015 0.000 2.192 225 G HA2 -0.189 3.748 3.960 -0.038 0.000 0.193 225 G HA3 -0.189 3.748 3.960 -0.038 0.000 0.193 225 G C 0.130 174.975 174.900 -0.092 0.000 0.999 225 G CA -0.591 44.463 45.100 -0.077 0.000 0.659 225 G HN 0.101 nan 8.290 nan 0.000 0.503 226 L N 1.231 122.379 121.223 -0.126 0.000 2.417 226 L HA 0.591 4.908 4.340 -0.038 0.000 0.268 226 L C 1.462 178.282 176.870 -0.082 0.000 1.158 226 L CA 0.211 54.967 54.840 -0.139 0.000 0.819 226 L CB 0.971 42.885 42.059 -0.242 0.000 1.112 226 L HN 0.241 nan 8.230 nan 0.000 0.458 227 G N 0.245 109.000 108.800 -0.074 0.000 2.671 227 G HA2 0.351 4.288 3.960 -0.038 0.000 0.275 227 G HA3 0.351 4.288 3.960 -0.038 0.000 0.275 227 G C -0.833 174.043 174.900 -0.041 0.000 1.368 227 G CA -0.558 44.494 45.100 -0.079 0.000 1.044 227 G HN 0.636 nan 8.290 nan 0.000 0.543 228 H N -1.085 118.023 119.070 0.062 0.000 2.562 228 H HA 0.453 4.945 4.556 -0.108 0.000 0.352 228 H C 0.157 175.516 175.328 0.052 0.000 1.125 228 H CA -0.067 56.011 56.048 0.051 0.000 1.379 228 H CB 1.509 31.304 29.762 0.056 0.000 1.464 228 H HN 0.401 nan 8.280 nan 0.000 0.563 229 S N 0.367 116.211 115.700 0.240 0.000 2.565 229 S HA 0.104 4.551 4.470 -0.038 0.000 0.290 229 S C 1.034 175.809 174.600 0.293 0.000 1.150 229 S CA -0.450 57.881 58.200 0.219 0.000 1.058 229 S CB 0.923 64.255 63.200 0.220 0.000 1.032 229 S HN 0.747 nan 8.310 nan 0.000 0.510 230 S N 1.900 117.753 115.700 0.256 0.000 2.558 230 S HA 0.095 4.542 4.470 -0.038 0.000 0.217 230 S C 0.193 174.998 174.600 0.341 0.000 0.975 230 S CA -0.149 58.245 58.200 0.323 0.000 0.912 230 S CB -0.224 63.085 63.200 0.182 0.000 0.776 230 S HN 0.727 nan 8.310 nan 0.000 0.526 231 D N 2.879 123.416 120.400 0.228 0.000 2.316 231 D HA 0.318 4.935 4.640 -0.038 0.000 0.245 231 D C -1.881 174.280 176.300 -0.233 0.000 1.171 231 D CA -2.393 51.613 54.000 0.011 0.000 0.856 231 D CB 1.627 42.444 40.800 0.028 0.000 1.090 231 D HN -0.010 nan 8.370 nan 0.000 0.476 232 P HA -0.131 nan 4.420 nan 0.000 0.220 232 P C 0.892 177.916 177.300 -0.459 0.000 1.144 232 P CA 1.114 63.542 63.100 -1.119 0.000 0.800 232 P CB 0.287 31.544 31.700 -0.738 0.000 0.772 233 K N -0.958 119.299 120.400 -0.237 0.000 2.366 233 K HA 0.141 4.438 4.320 -0.038 0.000 0.198 233 K C 0.982 177.556 176.600 -0.043 0.000 1.044 233 K CA 0.133 56.346 56.287 -0.123 0.000 0.973 233 K CB -0.093 32.346 32.500 -0.103 0.000 0.767 233 K HN 0.097 nan 8.250 nan 0.000 0.475 234 A N 1.225 124.057 122.820 0.020 0.000 2.388 234 A HA 0.087 4.384 4.320 -0.038 0.000 0.257 234 A C 1.264 178.968 177.584 0.201 0.000 1.095 234 A CA -0.212 51.890 52.037 0.110 0.000 0.791 234 A CB 1.019 20.110 19.000 0.151 0.000 1.029 234 A HN 0.014 nan 8.150 nan 0.000 0.489 235 V N 2.880 122.930 119.914 0.226 0.000 2.594 235 V HA -0.156 3.941 4.120 -0.038 0.000 0.253 235 V C 1.700 178.021 176.094 0.378 0.000 1.069 235 V CA 1.942 64.430 62.300 0.314 0.000 1.082 235 V CB -0.462 31.590 31.823 0.382 0.000 0.680 235 V HN 0.800 nan 8.190 nan 0.000 0.469 236 M N -0.831 118.936 119.600 0.277 0.000 2.659 236 M HA 0.117 4.574 4.480 -0.038 0.000 0.243 236 M C 0.642 177.136 176.300 0.322 0.000 1.111 236 M CA -0.229 55.163 55.300 0.154 0.000 1.070 236 M CB -1.339 31.281 32.600 0.033 0.000 1.525 236 M HN 0.362 nan 8.290 nan 0.000 0.517 237 F N 5.183 125.242 119.950 0.183 0.000 2.571 237 F HA 0.121 4.642 4.527 -0.010 0.000 0.384 237 F C -1.512 174.328 175.800 0.068 0.000 1.058 237 F CA -2.065 55.996 58.000 0.102 0.000 1.200 237 F CB 0.547 39.583 39.000 0.059 0.000 1.077 237 F HN 0.002 nan 8.300 nan 0.000 0.558 238 P HA 0.105 nan 4.420 nan 0.000 0.220 238 P C -1.093 175.908 177.300 -0.499 0.000 1.778 238 P CA 0.078 62.784 63.100 -0.657 0.000 0.912 238 P CB -0.118 30.906 31.700 -1.127 0.000 1.861 239 T N 0.425 114.815 114.554 -0.274 0.000 2.991 239 T HA 0.177 4.505 4.350 -0.038 0.000 0.303 239 T C -1.298 173.466 174.700 0.107 0.000 1.015 239 T CA -0.419 61.661 62.100 -0.034 0.000 1.007 239 T CB 0.998 69.925 68.868 0.099 0.000 1.034 239 T HN 0.003 nan 8.240 nan 0.000 0.446 240 Y N 3.583 123.879 120.300 -0.008 0.000 2.402 240 Y HA 0.487 5.010 4.550 -0.044 0.000 0.333 240 Y C 0.264 176.211 175.900 0.078 0.000 1.076 240 Y CA 0.093 58.207 58.100 0.023 0.000 1.299 240 Y CB 0.418 38.877 38.460 -0.001 0.000 1.197 240 Y HN 0.457 nan 8.280 nan 0.000 0.517 241 K N 7.222 127.343 120.400 -0.464 0.000 2.601 241 K HA 0.146 4.443 4.320 -0.038 0.000 0.249 241 K C -1.777 174.532 176.600 -0.484 0.000 0.966 241 K CA -0.841 55.255 56.287 -0.319 0.000 0.827 241 K CB 0.736 33.183 32.500 -0.089 0.000 1.178 241 K HN 0.722 nan 8.250 nan 0.000 0.437 242 Y N 4.240 124.253 120.300 -0.478 0.000 2.717 242 Y HA 0.125 4.651 4.550 -0.041 0.000 0.330 242 Y C -0.440 175.406 175.900 -0.091 0.000 1.217 242 Y CA 0.515 58.462 58.100 -0.254 0.000 1.506 242 Y CB 0.506 38.970 38.460 0.007 0.000 1.268 242 Y HN 0.274 nan 8.280 nan 0.000 0.561 243 V N 2.824 122.196 119.914 -0.902 0.000 2.962 243 V HA 0.364 4.461 4.120 -0.038 0.000 0.313 243 V C -0.608 174.945 176.094 -0.902 0.000 1.099 243 V CA -1.363 60.553 62.300 -0.639 0.000 0.971 243 V CB 1.800 33.499 31.823 -0.206 0.000 1.028 243 V HN 0.736 nan 8.190 nan 0.000 0.430 244 D N 2.243 122.412 120.400 -0.385 0.000 2.502 244 D HA 0.034 4.651 4.640 -0.038 0.000 0.249 244 D C 1.020 177.299 176.300 -0.034 0.000 1.188 244 D CA 0.343 54.276 54.000 -0.112 0.000 0.890 244 D CB 0.867 41.689 40.800 0.038 0.000 1.140 244 D HN 0.671 nan 8.370 nan 0.000 0.505 245 I N 1.666 122.253 120.570 0.028 0.000 2.676 245 I HA -0.055 4.092 4.170 -0.038 0.000 0.259 245 I C 1.512 177.611 176.117 -0.030 0.000 1.194 245 I CA 0.564 61.892 61.300 0.046 0.000 1.473 245 I CB -0.671 37.369 38.000 0.066 0.000 1.096 245 I HN 0.282 nan 8.210 nan 0.000 0.443 246 N N 1.295 119.999 118.700 0.007 0.000 2.289 246 N HA -0.099 4.618 4.740 -0.038 0.000 0.184 246 N C 1.034 176.550 175.510 0.011 0.000 1.016 246 N CA 1.972 55.018 53.050 -0.006 0.000 0.872 246 N CB -0.193 38.309 38.487 0.025 0.000 0.973 246 N HN 0.697 nan 8.380 nan 0.000 0.433 247 T N -2.624 111.953 114.554 0.038 0.000 3.380 247 T HA 0.199 4.526 4.350 -0.038 0.000 0.289 247 T C -0.041 174.686 174.700 0.044 0.000 1.012 247 T CA -0.706 61.410 62.100 0.026 0.000 0.944 247 T CB -0.946 67.923 68.868 0.003 0.000 1.172 247 T HN 0.019 nan 8.240 nan 0.000 0.502 248 F N 3.279 123.210 119.950 -0.031 0.000 2.563 248 F HA 0.538 5.041 4.527 -0.039 0.000 0.363 248 F C 0.132 175.919 175.800 -0.021 0.000 1.123 248 F CA -0.403 57.595 58.000 -0.004 0.000 1.307 248 F CB 0.548 39.626 39.000 0.129 0.000 1.115 248 F HN 0.025 nan 8.300 nan 0.000 0.592 249 R N 6.493 126.316 120.500 -1.129 0.000 2.673 249 R HA 0.393 4.710 4.340 -0.038 0.000 0.281 249 R C -1.128 174.460 176.300 -1.187 0.000 0.991 249 R CA -1.083 54.459 56.100 -0.929 0.000 0.896 249 R CB 1.637 31.682 30.300 -0.425 0.000 1.201 249 R HN 0.751 nan 8.270 nan 0.000 0.457 250 L N 1.758 122.539 121.223 -0.736 0.000 2.483 250 L HA 0.042 4.359 4.340 -0.038 0.000 0.276 250 L C 1.296 178.001 176.870 -0.276 0.000 1.213 250 L CA 0.286 54.878 54.840 -0.413 0.000 0.843 250 L CB 0.294 42.195 42.059 -0.262 0.000 1.107 250 L HN 0.750 nan 8.230 nan 0.000 0.487 251 S N 1.690 117.297 115.700 -0.155 0.000 2.645 251 S HA 0.362 4.809 4.470 -0.038 0.000 0.266 251 S C 1.054 175.627 174.600 -0.045 0.000 1.258 251 S CA -0.231 57.912 58.200 -0.096 0.000 0.990 251 S CB 1.543 64.713 63.200 -0.050 0.000 0.967 251 S HN 0.683 nan 8.310 nan 0.000 0.556 252 A N 0.540 123.340 122.820 -0.033 0.000 1.940 252 A HA -0.105 4.192 4.320 -0.038 0.000 0.219 252 A C 1.777 179.375 177.584 0.023 0.000 1.176 252 A CA 2.080 54.113 52.037 -0.007 0.000 0.631 252 A CB -1.449 17.545 19.000 -0.010 0.000 0.814 252 A HN 0.996 nan 8.150 nan 0.000 0.446 253 D N -0.253 120.165 120.400 0.029 0.000 2.117 253 D HA -0.147 4.470 4.640 -0.038 0.000 0.197 253 D C 1.363 177.718 176.300 0.091 0.000 0.987 253 D CA 1.509 55.542 54.000 0.055 0.000 0.829 253 D CB -0.084 40.751 40.800 0.058 0.000 0.961 253 D HN 0.400 nan 8.370 nan 0.000 0.460 254 D N -0.146 120.319 120.400 0.109 0.000 2.117 254 D HA -0.118 4.499 4.640 -0.038 0.000 0.197 254 D C 2.312 178.747 176.300 0.225 0.000 0.987 254 D CA 0.655 54.775 54.000 0.200 0.000 0.829 254 D CB -0.179 40.743 40.800 0.203 0.000 0.961 254 D HN 0.377 nan 8.370 nan 0.000 0.460 255 I N 0.880 121.533 120.570 0.138 0.000 2.179 255 I HA -0.244 3.903 4.170 -0.038 0.000 0.242 255 I C 2.623 178.818 176.117 0.129 0.000 1.088 255 I CA 0.986 62.367 61.300 0.135 0.000 1.357 255 I CB -0.174 37.864 38.000 0.064 0.000 1.051 255 I HN -0.092 nan 8.210 nan 0.000 0.409 256 R N 0.668 121.223 120.500 0.092 0.000 2.083 256 R HA -0.154 4.163 4.340 -0.038 0.000 0.237 256 R C 2.423 178.773 176.300 0.083 0.000 1.137 256 R CA 1.640 57.785 56.100 0.074 0.000 0.951 256 R CB -0.817 29.514 30.300 0.052 0.000 0.851 256 R HN 0.483 nan 8.270 nan 0.000 0.434 257 G N 1.113 109.971 108.800 0.097 0.000 2.433 257 G HA2 -0.273 3.665 3.960 -0.038 0.000 0.216 257 G HA3 -0.273 3.665 3.960 -0.038 0.000 0.216 257 G C 1.341 176.298 174.900 0.094 0.000 1.186 257 G CA 0.602 45.750 45.100 0.081 0.000 0.779 257 G HN 0.217 nan 8.290 nan 0.000 0.543 258 I N 0.440 121.113 120.570 0.171 0.000 2.439 258 I HA -0.036 4.111 4.170 -0.038 0.000 0.251 258 I C 2.754 179.014 176.117 0.238 0.000 1.139 258 I CA 1.099 62.534 61.300 0.224 0.000 1.438 258 I CB -0.090 38.124 38.000 0.357 0.000 1.085 258 I HN 0.224 nan 8.210 nan 0.000 0.427 259 Q N -0.619 119.290 119.800 0.183 0.000 2.297 259 Q HA -0.110 4.208 4.340 -0.038 0.000 0.204 259 Q C 2.223 178.275 176.000 0.087 0.000 0.962 259 Q CA 1.352 57.243 55.803 0.147 0.000 0.879 259 Q CB -0.145 28.665 28.738 0.120 0.000 0.947 259 Q HN 0.650 nan 8.270 nan 0.000 0.462 260 S N -0.125 115.608 115.700 0.056 0.000 2.481 260 S HA -0.020 4.427 4.470 -0.038 0.000 0.231 260 S C 1.706 176.275 174.600 -0.051 0.000 0.996 260 S CA 0.556 58.760 58.200 0.007 0.000 0.942 260 S CB -0.042 63.159 63.200 0.002 0.000 0.768 260 S HN 0.295 nan 8.310 nan 0.000 0.520 261 L N -1.430 119.748 121.223 -0.076 0.000 2.357 261 L HA 0.406 4.723 4.340 -0.038 0.000 0.211 261 L C -0.159 176.385 176.870 -0.543 0.000 1.075 261 L CA 0.178 54.828 54.840 -0.317 0.000 0.830 261 L CB 0.098 41.931 42.059 -0.376 0.000 0.996 261 L HN 0.273 nan 8.230 nan 0.000 0.467 262 Y N -0.661 119.673 120.300 0.057 0.000 2.553 262 Y HA 0.617 5.141 4.550 -0.042 0.000 0.347 262 Y C 0.762 176.709 175.900 0.078 0.000 1.019 262 Y CA -0.725 57.424 58.100 0.081 0.000 1.032 262 Y CB 1.328 39.855 38.460 0.111 0.000 1.284 262 Y HN 0.085 nan 8.280 nan 0.000 0.466 263 G N 0.000 108.942 108.800 0.237 0.000 5.446 263 G HA2 0.000 3.937 3.960 -0.038 0.000 0.244 263 G HA3 0.000 3.937 3.960 -0.038 0.000 0.244 263 G CA 0.000 45.191 45.100 0.151 0.000 0.502 263 G HN 0.000 nan 8.290 nan 0.000 0.925