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 2ow1_1_B DATA FIRST_RESID 114 DATA SEQUENCE LKWHHHNITY WIQNYSEDLP RAVIDDAFAR AFALWSAVTP LTFTRVYSRD DATA SEQUENCE ADIVIQFGVA EHGDGYPFDG KDGLLAHAFP PGPGIQGDAH FDDDELWSLG DATA SEQUENCE KGXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXQGY SLFLVAAHQF GHALGLDHSS DATA SEQUENCE VPEALMYPMY RFTEGPPLHK DDVNGIRHLY 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 114 L HA 0.000 nan 4.340 nan 0.000 0.249 114 L C 0.000 176.760 176.870 -0.184 0.000 1.165 114 L CA 0.000 54.766 54.840 -0.123 0.000 0.813 114 L CB 0.000 41.977 42.059 -0.137 0.000 0.961 115 K N 2.214 122.492 120.400 -0.203 0.000 2.615 115 K HA 0.423 4.743 4.320 -0.000 0.000 0.291 115 K C -1.718 174.776 176.600 -0.177 0.000 1.017 115 K CA -1.088 55.063 56.287 -0.226 0.000 0.882 115 K CB 0.792 33.112 32.500 -0.300 0.000 1.522 115 K HN 0.341 nan 8.250 nan 0.000 0.412 116 W N 1.282 122.688 121.300 0.178 0.000 2.158 116 W HA 0.207 4.867 4.660 -0.000 0.000 0.339 116 W C 0.948 177.609 176.519 0.235 0.000 1.294 116 W CA -0.002 57.397 57.345 0.090 0.000 1.231 116 W CB 0.313 29.747 29.460 -0.043 0.000 1.143 116 W HN 0.632 nan 8.180 nan 0.000 0.571 117 H N 0.439 119.766 119.070 0.428 0.000 2.520 117 H HA 0.049 4.605 4.556 -0.000 0.000 0.284 117 H C 0.074 175.557 175.328 0.258 0.000 1.037 117 H CA -0.241 55.967 56.048 0.267 0.000 1.168 117 H CB 0.034 29.910 29.762 0.189 0.000 1.497 117 H HN 0.293 nan 8.280 nan 0.000 0.547 118 H N -2.281 116.956 119.070 0.278 0.000 2.928 118 H HA 0.210 4.765 4.556 -0.000 0.000 0.371 118 H C -0.400 175.017 175.328 0.148 0.000 1.186 118 H CA -0.767 55.330 56.048 0.082 0.000 1.134 118 H CB 1.008 30.784 29.762 0.022 0.000 1.824 118 H HN 0.221 nan 8.280 nan 0.000 0.554 119 H N 0.185 119.217 119.070 -0.062 0.000 2.553 119 H HA -0.011 4.544 4.556 -0.000 0.000 0.276 119 H C 0.201 175.337 175.328 -0.319 0.000 0.979 119 H CA 0.092 56.008 56.048 -0.219 0.000 1.268 119 H CB 0.611 30.306 29.762 -0.111 0.000 1.450 119 H HN 0.539 nan 8.280 nan 0.000 0.527 120 N N 2.489 121.175 118.700 -0.023 0.000 2.895 120 N HA 0.040 4.780 4.740 -0.000 0.000 0.277 120 N C -0.469 174.970 175.510 -0.119 0.000 1.185 120 N CA 0.127 53.121 53.050 -0.094 0.000 1.106 120 N CB -0.452 38.019 38.487 -0.027 0.000 1.422 120 N HN 0.292 nan 8.380 nan 0.000 0.521 121 I N 1.005 121.330 120.570 -0.407 0.000 2.634 121 I HA 0.044 4.214 4.170 -0.000 0.000 0.284 121 I C 0.899 176.858 176.117 -0.263 0.000 1.124 121 I CA -0.158 60.873 61.300 -0.449 0.000 1.417 121 I CB 0.679 38.250 38.000 -0.715 0.000 1.396 121 I HN 0.389 nan 8.210 nan 0.000 0.571 122 T N 3.123 117.555 114.554 -0.203 0.000 2.912 122 T HA 0.671 5.020 4.350 -0.000 0.000 0.288 122 T C -0.794 173.862 174.700 -0.073 0.000 1.030 122 T CA -0.693 61.318 62.100 -0.149 0.000 1.020 122 T CB 1.754 70.522 68.868 -0.168 0.000 1.056 122 T HN 0.509 nan 8.240 nan 0.000 0.480 123 Y N -0.782 119.395 120.300 -0.206 0.000 2.553 123 Y HA 0.815 5.364 4.550 -0.000 0.000 0.347 123 Y C -1.865 174.047 175.900 0.020 0.000 1.019 123 Y CA -2.142 55.886 58.100 -0.121 0.000 1.032 123 Y CB 1.423 39.736 38.460 -0.246 0.000 1.284 123 Y HN 0.919 nan 8.280 nan 0.000 0.466 124 W N 5.566 126.847 121.300 -0.031 0.000 2.619 124 W HA 0.615 5.275 4.660 -0.000 0.000 0.327 124 W C -1.930 174.582 176.519 -0.011 0.000 1.027 124 W CA -2.313 54.956 57.345 -0.127 0.000 1.233 124 W CB 1.424 30.829 29.460 -0.091 0.000 1.370 124 W HN 0.528 nan 8.180 nan 0.000 0.453 125 I N 6.646 127.231 120.570 0.024 0.000 2.260 125 I HA -0.012 4.158 4.170 -0.000 0.000 0.297 125 I C 1.586 177.367 176.117 -0.561 0.000 1.143 125 I CA 0.242 61.431 61.300 -0.185 0.000 1.271 125 I CB 0.376 38.355 38.000 -0.034 0.000 1.461 125 I HN 0.681 nan 8.210 nan 0.000 0.530 126 Q N 5.178 124.414 119.800 -0.941 0.000 2.124 126 Q HA -0.178 4.161 4.340 -0.000 0.000 0.202 126 Q C 0.185 175.930 176.000 -0.424 0.000 0.977 126 Q CA 1.469 56.584 55.803 -1.147 0.000 0.850 126 Q CB 0.438 28.500 28.738 -1.127 0.000 0.901 126 Q HN 0.886 nan 8.270 nan 0.000 0.429 127 N N -3.092 115.434 118.700 -0.289 0.000 3.364 127 N HA 0.219 4.959 4.740 -0.000 0.000 0.294 127 N C -1.639 173.780 175.510 -0.152 0.000 1.562 127 N CA -0.654 52.346 53.050 -0.083 0.000 0.862 127 N CB 0.334 38.858 38.487 0.062 0.000 1.691 127 N HN -0.021 nan 8.380 nan 0.000 0.572 128 Y N -1.473 118.893 120.300 0.109 0.000 2.790 128 Y HA 0.726 5.276 4.550 -0.000 0.000 0.323 128 Y C 0.175 175.723 175.900 -0.586 0.000 1.230 128 Y CA -0.977 57.019 58.100 -0.174 0.000 1.121 128 Y CB 1.662 40.054 38.460 -0.114 0.000 1.328 128 Y HN 0.635 nan 8.280 nan 0.000 0.514 129 S N -0.486 114.751 115.700 -0.771 0.000 2.537 129 S HA 0.295 4.765 4.470 -0.000 0.000 0.301 129 S C 0.114 174.577 174.600 -0.228 0.000 1.092 129 S CA -0.574 57.268 58.200 -0.596 0.000 1.048 129 S CB 1.042 63.762 63.200 -0.801 0.000 1.053 129 S HN 0.727 nan 8.310 nan 0.000 0.501 130 E N 1.531 121.668 120.200 -0.105 0.000 2.482 130 E HA -0.056 4.294 4.350 -0.000 0.000 0.196 130 E C 0.268 176.840 176.600 -0.047 0.000 1.047 130 E CA 0.397 56.763 56.400 -0.057 0.000 0.869 130 E CB 0.098 29.785 29.700 -0.023 0.000 0.836 130 E HN 0.594 nan 8.360 nan 0.000 0.520 131 D N 0.168 120.546 120.400 -0.038 0.000 2.277 131 D HA 0.025 4.665 4.640 -0.000 0.000 0.208 131 D C 0.486 176.774 176.300 -0.020 0.000 0.962 131 D CA 0.825 54.822 54.000 -0.004 0.000 0.865 131 D CB 0.504 41.344 40.800 0.067 0.000 0.939 131 D HN 0.121 nan 8.370 nan 0.000 0.510 132 L N 0.056 121.246 121.223 -0.056 0.000 2.409 132 L HA 0.387 4.727 4.340 -0.000 0.000 0.262 132 L C -2.563 174.252 176.870 -0.090 0.000 0.992 132 L CA -2.112 52.691 54.840 -0.062 0.000 0.817 132 L CB 2.723 44.747 42.059 -0.058 0.000 1.350 132 L HN -0.370 nan 8.230 nan 0.000 0.411 133 P HA 0.243 nan 4.420 nan 0.000 0.272 133 P C 0.184 177.395 177.300 -0.148 0.000 1.223 133 P CA -0.403 62.629 63.100 -0.113 0.000 0.784 133 P CB 0.741 32.393 31.700 -0.080 0.000 0.923 134 R N 1.979 122.312 120.500 -0.278 0.000 2.094 134 R HA -0.230 4.110 4.340 -0.000 0.000 0.239 134 R C 2.023 178.260 176.300 -0.105 0.000 1.137 134 R CA 2.170 58.002 56.100 -0.446 0.000 0.943 134 R CB -1.177 28.734 30.300 -0.649 0.000 0.850 134 R HN 0.548 nan 8.270 nan 0.000 0.433 135 A N 0.570 123.349 122.820 -0.068 0.000 1.948 135 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 135 A C 2.375 179.971 177.584 0.020 0.000 1.177 135 A CA 1.705 53.746 52.037 0.007 0.000 0.636 135 A CB -0.512 18.485 19.000 -0.005 0.000 0.815 135 A HN 0.160 nan 8.150 nan 0.000 0.449 136 V N -0.083 119.821 119.914 -0.016 0.000 2.379 136 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 136 V C 2.393 178.460 176.094 -0.044 0.000 1.044 136 V CA 1.804 64.087 62.300 -0.029 0.000 1.036 136 V CB -0.594 31.202 31.823 -0.045 0.000 0.664 136 V HN 0.567 nan 8.190 nan 0.000 0.453 137 I N 0.068 120.620 120.570 -0.029 0.000 2.163 137 I HA -0.210 3.960 4.170 -0.000 0.000 0.240 137 I C 2.358 178.462 176.117 -0.022 0.000 1.081 137 I CA 1.565 62.802 61.300 -0.104 0.000 1.353 137 I CB -0.532 37.543 38.000 0.125 0.000 1.054 137 I HN 0.301 nan 8.210 nan 0.000 0.407 138 D N 0.785 121.332 120.400 0.245 0.000 2.106 138 D HA -0.271 4.369 4.640 -0.000 0.000 0.191 138 D C 1.730 178.186 176.300 0.261 0.000 0.997 138 D CA 1.847 56.058 54.000 0.352 0.000 0.834 138 D CB -0.516 40.484 40.800 0.333 0.000 0.956 138 D HN 0.364 nan 8.370 nan 0.000 0.448 139 D N -0.038 120.449 120.400 0.144 0.000 2.144 139 D HA -0.075 4.564 4.640 -0.000 0.000 0.199 139 D C 1.911 178.261 176.300 0.082 0.000 0.984 139 D CA 1.573 55.638 54.000 0.109 0.000 0.834 139 D CB -0.061 40.767 40.800 0.045 0.000 0.955 139 D HN 0.119 nan 8.370 nan 0.000 0.465 140 A N -0.388 122.428 122.820 -0.006 0.000 1.877 140 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 140 A C 1.996 179.673 177.584 0.156 0.000 1.186 140 A CA 1.175 53.204 52.037 -0.014 0.000 0.620 140 A CB -1.083 17.800 19.000 -0.195 0.000 0.822 140 A HN 0.303 nan 8.150 nan 0.000 0.443 141 F N 0.174 120.220 119.950 0.159 0.000 2.186 141 F HA -0.032 4.495 4.527 -0.000 0.000 0.299 141 F C 2.817 178.726 175.800 0.181 0.000 1.090 141 F CA 0.360 58.457 58.000 0.161 0.000 1.307 141 F CB -1.066 38.053 39.000 0.198 0.000 1.019 141 F HN 0.266 nan 8.300 nan 0.000 0.489 142 A N 0.248 123.323 122.820 0.426 0.000 1.902 142 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 142 A C 2.373 180.146 177.584 0.315 0.000 1.181 142 A CA 1.541 53.807 52.037 0.382 0.000 0.623 142 A CB -0.648 18.555 19.000 0.338 0.000 0.818 142 A HN 0.308 nan 8.150 nan 0.000 0.443 143 R N -0.577 120.085 120.500 0.270 0.000 2.115 143 R HA -0.019 4.321 4.340 -0.000 0.000 0.230 143 R C 2.429 179.001 176.300 0.453 0.000 1.111 143 R CA 1.030 57.289 56.100 0.265 0.000 0.976 143 R CB -0.417 29.910 30.300 0.044 0.000 0.870 143 R HN 0.515 nan 8.270 nan 0.000 0.445 144 A N 0.705 123.810 122.820 0.474 0.000 1.902 144 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 144 A C 1.783 179.453 177.584 0.143 0.000 1.181 144 A CA 1.155 53.315 52.037 0.205 0.000 0.623 144 A CB -0.474 18.544 19.000 0.030 0.000 0.818 144 A HN 0.162 nan 8.150 nan 0.000 0.443 145 F N 0.157 120.197 119.950 0.149 0.000 2.146 145 F HA -0.007 4.520 4.527 -0.000 0.000 0.298 145 F C 2.787 178.576 175.800 -0.019 0.000 1.096 145 F CA 0.609 58.433 58.000 -0.292 0.000 1.275 145 F CB -0.798 37.701 39.000 -0.835 0.000 1.008 145 F HN 0.243 nan 8.300 nan 0.000 0.480 146 A N 0.076 123.071 122.820 0.291 0.000 2.084 146 A HA -0.168 4.152 4.320 -0.000 0.000 0.221 146 A C 2.270 179.965 177.584 0.185 0.000 1.161 146 A CA 1.385 53.578 52.037 0.261 0.000 0.653 146 A CB -1.091 18.035 19.000 0.210 0.000 0.802 146 A HN 0.426 nan 8.150 nan 0.000 0.457 147 L N -2.804 118.471 121.223 0.086 0.000 2.056 147 L HA -0.196 4.144 4.340 -0.000 0.000 0.207 147 L C 2.553 179.359 176.870 -0.106 0.000 1.078 147 L CA 1.379 56.153 54.840 -0.109 0.000 0.749 147 L CB -0.494 41.336 42.059 -0.382 0.000 0.901 147 L HN 0.651 nan 8.230 nan 0.000 0.433 148 W N -0.237 121.163 121.300 0.166 0.000 2.476 148 W HA -0.116 4.543 4.660 -0.000 0.000 0.281 148 W C 2.874 179.543 176.519 0.250 0.000 1.230 148 W CA 0.802 58.271 57.345 0.206 0.000 1.287 148 W CB -0.308 29.299 29.460 0.245 0.000 1.108 148 W HN 0.148 nan 8.180 nan 0.000 0.567 149 S N 0.053 116.088 115.700 0.560 0.000 2.489 149 S HA 0.071 4.540 4.470 -0.000 0.000 0.228 149 S C 1.798 176.517 174.600 0.200 0.000 0.995 149 S CA 0.735 59.147 58.200 0.353 0.000 0.934 149 S CB -0.509 62.916 63.200 0.375 0.000 0.771 149 S HN 0.136 nan 8.310 nan 0.000 0.522 150 A N 1.767 124.697 122.820 0.184 0.000 1.968 150 A HA 0.145 4.465 4.320 -0.000 0.000 0.217 150 A C 2.157 179.800 177.584 0.097 0.000 1.169 150 A CA 1.409 53.513 52.037 0.112 0.000 0.638 150 A CB -0.676 18.370 19.000 0.077 0.000 0.812 150 A HN 1.113 nan 8.150 nan 0.000 0.446 151 V N -2.747 117.244 119.914 0.128 0.000 3.483 151 V HA 0.314 4.434 4.120 -0.000 0.000 0.301 151 V C 0.467 176.642 176.094 0.133 0.000 1.389 151 V CA 0.681 63.054 62.300 0.122 0.000 1.101 151 V CB -1.141 30.760 31.823 0.131 0.000 0.971 151 V HN 0.598 nan 8.190 nan 0.000 0.434 152 T N -3.373 111.252 114.554 0.119 0.000 2.812 152 T HA 0.579 4.929 4.350 -0.000 0.000 0.294 152 T C -2.544 172.137 174.700 -0.032 0.000 1.159 152 T CA -0.883 61.252 62.100 0.058 0.000 1.008 152 T CB 1.723 70.626 68.868 0.059 0.000 1.289 152 T HN 0.019 nan 8.240 nan 0.000 0.514 153 P HA 0.278 nan 4.420 nan 0.000 0.253 153 P C 0.188 177.303 177.300 -0.309 0.000 1.260 153 P CA -0.203 62.783 63.100 -0.189 0.000 0.800 153 P CB 0.052 31.629 31.700 -0.205 0.000 1.162 154 L N 0.713 121.708 121.223 -0.380 0.000 2.452 154 L HA 0.243 4.583 4.340 -0.000 0.000 0.267 154 L C 1.110 177.692 176.870 -0.481 0.000 1.188 154 L CA 0.251 54.782 54.840 -0.516 0.000 0.821 154 L CB 0.476 42.145 42.059 -0.651 0.000 1.102 154 L HN 0.036 nan 8.230 nan 0.000 0.470 155 T N -1.494 112.669 114.554 -0.651 0.000 2.906 155 T HA 0.683 5.033 4.350 -0.000 0.000 0.295 155 T C -0.829 173.340 174.700 -0.885 0.000 1.075 155 T CA -0.683 61.115 62.100 -0.504 0.000 1.005 155 T CB 1.629 70.368 68.868 -0.215 0.000 1.136 155 T HN 0.163 nan 8.240 nan 0.000 0.498 156 F N 0.474 120.354 119.950 -0.116 0.000 2.507 156 F HA 0.574 5.100 4.527 -0.000 0.000 0.328 156 F C 0.272 176.045 175.800 -0.046 0.000 1.136 156 F CA -0.648 57.230 58.000 -0.204 0.000 0.930 156 F CB 2.599 41.313 39.000 -0.477 0.000 1.166 156 F HN 0.624 nan 8.300 nan 0.000 0.436 157 T N 3.074 117.649 114.554 0.035 0.000 2.792 157 T HA 0.375 4.725 4.350 -0.000 0.000 0.280 157 T C -0.329 174.151 174.700 -0.367 0.000 0.990 157 T CA -0.759 61.297 62.100 -0.074 0.000 0.960 157 T CB 1.424 70.230 68.868 -0.103 0.000 0.939 157 T HN 0.519 nan 8.240 nan 0.000 0.439 158 R N 2.891 123.072 120.500 -0.532 0.000 2.298 158 R HA 0.547 4.887 4.340 -0.000 0.000 0.310 158 R C -0.127 175.810 176.300 -0.605 0.000 1.068 158 R CA -0.352 55.148 56.100 -0.998 0.000 0.957 158 R CB 0.211 30.085 30.300 -0.710 0.000 1.003 158 R HN 0.566 nan 8.270 nan 0.000 0.454 159 V N 2.244 121.763 119.914 -0.659 0.000 3.164 159 V HA 0.522 4.642 4.120 -0.000 0.000 0.313 159 V C -1.003 174.647 176.094 -0.740 0.000 1.188 159 V CA -0.794 61.221 62.300 -0.475 0.000 1.058 159 V CB 1.663 33.306 31.823 -0.301 0.000 1.110 159 V HN 0.821 nan 8.190 nan 0.000 0.453 160 Y N 0.986 121.073 120.300 -0.355 0.000 2.672 160 Y HA 0.701 5.251 4.550 -0.000 0.000 0.272 160 Y C 0.666 175.870 175.900 -1.160 0.000 1.055 160 Y CA 0.338 58.100 58.100 -0.563 0.000 1.151 160 Y CB 0.611 38.967 38.460 -0.173 0.000 1.190 160 Y HN 0.995 nan 8.280 nan 0.000 0.574 161 S N -0.921 113.962 115.700 -1.363 0.000 2.643 161 S HA 0.342 4.812 4.470 -0.000 0.000 0.270 161 S C 0.666 174.686 174.600 -0.967 0.000 1.166 161 S CA -1.144 56.257 58.200 -1.332 0.000 0.815 161 S CB 1.234 64.096 63.200 -0.564 0.000 1.139 161 S HN 0.306 nan 8.310 nan 0.000 0.472 162 R N 0.352 120.541 120.500 -0.519 0.000 2.341 162 R HA -0.041 4.299 4.340 -0.000 0.000 0.213 162 R C -0.222 176.057 176.300 -0.034 0.000 1.082 162 R CA 1.324 57.411 56.100 -0.022 0.000 1.017 162 R CB -1.006 29.338 30.300 0.074 0.000 0.860 162 R HN 0.625 nan 8.270 nan 0.000 0.473 163 D N 1.793 122.111 120.400 -0.138 0.000 2.310 163 D HA 0.039 4.678 4.640 -0.000 0.000 0.212 163 D C 0.728 176.978 176.300 -0.084 0.000 0.965 163 D CA 0.883 54.822 54.000 -0.102 0.000 0.879 163 D CB -0.026 40.695 40.800 -0.133 0.000 0.921 163 D HN 0.394 nan 8.370 nan 0.000 0.510 164 A N 1.072 123.850 122.820 -0.069 0.000 2.466 164 A HA -0.018 4.302 4.320 -0.000 0.000 0.238 164 A C 1.116 178.697 177.584 -0.005 0.000 1.074 164 A CA -0.011 52.004 52.037 -0.036 0.000 0.774 164 A CB 0.490 19.526 19.000 0.060 0.000 1.015 164 A HN -0.070 nan 8.150 nan 0.000 0.498 165 D N 0.569 120.912 120.400 -0.095 0.000 2.120 165 D HA 0.005 4.645 4.640 -0.000 0.000 0.202 165 D C 0.245 176.567 176.300 0.036 0.000 0.972 165 D CA 1.452 55.342 54.000 -0.184 0.000 0.837 165 D CB 0.031 40.392 40.800 -0.732 0.000 0.989 165 D HN 0.540 nan 8.370 nan 0.000 0.469 166 I N 1.889 122.491 120.570 0.054 0.000 2.359 166 I HA 0.113 4.283 4.170 -0.000 0.000 0.284 166 I C -0.545 175.709 176.117 0.229 0.000 1.018 166 I CA -0.500 60.914 61.300 0.190 0.000 1.173 166 I CB 2.123 40.225 38.000 0.171 0.000 1.326 166 I HN -0.360 nan 8.210 nan 0.000 0.462 167 V N 7.721 127.782 119.914 0.246 0.000 2.383 167 V HA 0.390 4.510 4.120 -0.000 0.000 0.275 167 V C 0.256 176.458 176.094 0.180 0.000 1.036 167 V CA -0.367 62.076 62.300 0.240 0.000 0.889 167 V CB 1.394 33.377 31.823 0.268 0.000 0.985 167 V HN 0.470 nan 8.190 nan 0.000 0.459 168 I N 5.328 125.929 120.570 0.053 0.000 2.359 168 I HA 0.576 4.746 4.170 -0.000 0.000 0.294 168 I C -0.089 175.961 176.117 -0.111 0.000 0.987 168 I CA -0.143 61.151 61.300 -0.011 0.000 1.225 168 I CB 1.475 39.331 38.000 -0.240 0.000 1.366 168 I HN 0.722 nan 8.210 nan 0.000 0.466 169 Q N 5.945 125.730 119.800 -0.024 0.000 2.377 169 Q HA 0.489 4.828 4.340 -0.000 0.000 0.279 169 Q C -2.091 173.845 176.000 -0.107 0.000 1.049 169 Q CA -0.634 55.112 55.803 -0.095 0.000 0.825 169 Q CB 2.252 30.890 28.738 -0.167 0.000 1.401 169 Q HN 0.472 nan 8.270 nan 0.000 0.404 170 F N 0.767 120.745 119.950 0.047 0.000 2.443 170 F HA 0.861 5.388 4.527 -0.000 0.000 0.335 170 F C 0.782 176.623 175.800 0.068 0.000 1.104 170 F CA 0.198 58.248 58.000 0.083 0.000 1.013 170 F CB 2.438 41.467 39.000 0.048 0.000 1.136 170 F HN 0.689 nan 8.300 nan 0.000 0.470 171 G N 0.672 109.629 108.800 0.261 0.000 2.623 171 G HA2 0.599 4.559 3.960 -0.000 0.000 0.290 171 G HA3 0.599 4.559 3.960 -0.000 0.000 0.290 171 G C -2.041 173.033 174.900 0.290 0.000 1.437 171 G CA -0.806 44.429 45.100 0.225 0.000 0.798 171 G HN 0.778 nan 8.290 nan 0.000 0.488 172 V N -2.321 117.774 119.914 0.303 0.000 2.789 172 V HA 0.920 5.039 4.120 -0.000 0.000 0.311 172 V C 1.006 177.310 176.094 0.350 0.000 1.073 172 V CA 0.558 63.042 62.300 0.307 0.000 0.921 172 V CB 0.605 32.542 31.823 0.189 0.000 1.009 172 V HN 2.961 nan 8.190 nan 0.000 0.426 173 A N 3.208 126.250 122.820 0.369 0.000 5.481 173 A HA -0.233 4.087 4.320 -0.000 0.000 0.318 173 A C 0.397 178.171 177.584 0.317 0.000 1.837 173 A CA 1.645 53.857 52.037 0.293 0.000 0.717 173 A CB -2.246 16.863 19.000 0.181 0.000 1.349 173 A HN 1.501 nan 8.150 nan 0.000 0.388 174 E N 1.397 121.701 120.200 0.173 0.000 2.351 174 E HA 0.434 4.784 4.350 -0.000 0.000 0.266 174 E C 0.193 176.864 176.600 0.118 0.000 1.031 174 E CA 0.959 57.400 56.400 0.068 0.000 0.911 174 E CB -0.001 29.713 29.700 0.023 0.000 0.986 174 E HN 0.833 nan 8.360 nan 0.000 0.446 175 H N 0.872 119.955 119.070 0.021 0.000 2.575 175 H HA 0.448 5.004 4.556 -0.000 0.000 0.256 175 H C 0.772 176.097 175.328 -0.005 0.000 1.162 175 H CA -0.571 55.488 56.048 0.018 0.000 0.969 175 H CB 0.293 30.069 29.762 0.023 0.000 1.796 175 H HN 0.612 nan 8.280 nan 0.000 0.607 176 G N 2.030 110.746 108.800 -0.140 0.000 2.182 176 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.248 176 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.248 176 G C 0.196 175.042 174.900 -0.090 0.000 1.042 176 G CA 0.520 45.567 45.100 -0.089 0.000 0.775 176 G HN 0.747 nan 8.290 nan 0.000 0.501 177 D N -2.205 118.101 120.400 -0.157 0.000 2.563 177 D HA 0.384 5.024 4.640 -0.000 0.000 0.256 177 D C 1.553 177.820 176.300 -0.055 0.000 1.400 177 D CA 0.826 54.813 54.000 -0.021 0.000 0.800 177 D CB -0.455 40.459 40.800 0.190 0.000 1.145 177 D HN 1.488 nan 8.370 nan 0.000 0.501 178 G N 0.258 108.937 108.800 -0.202 0.000 2.205 178 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.261 178 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.261 178 G C -0.221 174.326 174.900 -0.588 0.000 0.980 178 G CA 0.394 45.270 45.100 -0.373 0.000 0.632 178 G HN 0.392 nan 8.290 nan 0.000 0.533 179 Y N 1.153 121.381 120.300 -0.120 0.000 2.837 179 Y HA 0.462 5.011 4.550 -0.000 0.000 0.356 179 Y C -2.224 173.623 175.900 -0.087 0.000 1.035 179 Y CA -2.261 55.797 58.100 -0.069 0.000 1.165 179 Y CB 1.397 39.804 38.460 -0.088 0.000 1.147 179 Y HN 0.027 nan 8.280 nan 0.000 0.628 180 P HA -0.038 nan 4.420 nan 0.000 0.269 180 P C -0.304 177.087 177.300 0.152 0.000 1.209 180 P CA 0.183 63.299 63.100 0.026 0.000 0.776 180 P CB 0.619 32.341 31.700 0.036 0.000 0.876 181 F N 1.577 121.730 119.950 0.339 0.000 2.403 181 F HA 0.111 4.638 4.527 -0.000 0.000 0.320 181 F C 1.615 177.489 175.800 0.125 0.000 1.176 181 F CA -0.010 58.102 58.000 0.185 0.000 1.206 181 F CB 0.152 39.206 39.000 0.090 0.000 1.235 181 F HN 0.358 nan 8.300 nan 0.000 0.565 182 D N -0.874 119.717 120.400 0.318 0.000 2.342 182 D HA 0.359 4.999 4.640 -0.000 0.000 0.221 182 D C 0.885 177.255 176.300 0.117 0.000 1.101 182 D CA 0.435 54.539 54.000 0.173 0.000 0.837 182 D CB -0.146 40.731 40.800 0.129 0.000 0.938 182 D HN 0.750 nan 8.370 nan 0.000 0.508 183 G N 0.525 109.399 108.800 0.122 0.000 2.660 183 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.215 183 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.215 183 G C -0.527 174.377 174.900 0.007 0.000 1.345 183 G CA -0.577 44.562 45.100 0.064 0.000 0.877 183 G HN 0.442 nan 8.290 nan 0.000 0.549 184 K N 0.792 121.188 120.400 -0.006 0.000 2.511 184 K HA 0.296 4.615 4.320 -0.000 0.000 0.280 184 K C 0.688 177.268 176.600 -0.033 0.000 1.008 184 K CA 1.120 57.387 56.287 -0.033 0.000 1.050 184 K CB -0.057 32.431 32.500 -0.021 0.000 0.889 184 K HN 0.748 nan 8.250 nan 0.000 0.484 185 D N 0.970 121.332 120.400 -0.062 0.000 4.160 185 D HA -0.210 4.429 4.640 -0.000 0.000 0.291 185 D C 0.665 176.920 176.300 -0.074 0.000 2.226 185 D CA 1.441 55.409 54.000 -0.055 0.000 1.157 185 D CB -1.045 39.756 40.800 0.003 0.000 1.020 185 D HN 0.893 nan 8.370 nan 0.000 1.219 186 G N -1.012 107.758 108.800 -0.049 0.000 2.536 186 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.280 186 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.280 186 G C -0.221 174.639 174.900 -0.066 0.000 1.152 186 G CA 0.362 45.443 45.100 -0.031 0.000 0.970 186 G HN 0.780 nan 8.290 nan 0.000 0.549 187 L N 1.624 122.836 121.223 -0.019 0.000 2.410 187 L HA 0.454 4.794 4.340 -0.000 0.000 0.273 187 L C 1.743 178.537 176.870 -0.127 0.000 1.152 187 L CA 0.489 55.319 54.840 -0.016 0.000 0.855 187 L CB 1.176 43.304 42.059 0.116 0.000 1.129 187 L HN 0.503 nan 8.230 nan 0.000 0.463 188 L N 3.110 124.215 121.223 -0.197 0.000 2.298 188 L HA 0.442 4.781 4.340 -0.000 0.000 0.209 188 L C 0.718 177.478 176.870 -0.184 0.000 1.084 188 L CA 0.450 55.121 54.840 -0.281 0.000 0.816 188 L CB -0.207 41.620 42.059 -0.387 0.000 0.967 188 L HN 0.757 nan 8.230 nan 0.000 0.460 189 A N -0.905 121.827 122.820 -0.147 0.000 2.544 189 A HA 0.588 4.908 4.320 -0.000 0.000 0.291 189 A C -1.551 175.996 177.584 -0.061 0.000 1.055 189 A CA -0.591 51.308 52.037 -0.230 0.000 0.651 189 A CB 0.931 19.640 19.000 -0.486 0.000 1.296 189 A HN 0.348 nan 8.150 nan 0.000 0.431 190 H N -1.233 117.791 119.070 -0.077 0.000 3.046 190 H HA 0.871 5.427 4.556 -0.000 0.000 0.361 190 H C -0.761 174.345 175.328 -0.371 0.000 1.235 190 H CA -0.653 55.265 56.048 -0.216 0.000 1.146 190 H CB 1.714 31.321 29.762 -0.258 0.000 1.859 190 H HN 1.691 nan 8.280 nan 0.000 0.548 191 A N 1.696 124.345 122.820 -0.284 0.000 2.587 191 A HA 0.627 4.947 4.320 -0.000 0.000 0.293 191 A C -1.973 175.291 177.584 -0.534 0.000 1.087 191 A CA -0.785 51.092 52.037 -0.267 0.000 0.692 191 A CB 1.604 20.591 19.000 -0.021 0.000 1.291 191 A HN 0.413 nan 8.150 nan 0.000 0.407 192 F N 1.211 121.040 119.950 -0.201 0.000 2.458 192 F HA 0.599 5.126 4.527 -0.000 0.000 0.330 192 F C -1.889 173.824 175.800 -0.146 0.000 1.082 192 F CA -2.434 55.438 58.000 -0.213 0.000 0.995 192 F CB 1.442 40.324 39.000 -0.196 0.000 1.170 192 F HN 0.307 nan 8.300 nan 0.000 0.478 193 P HA 0.124 nan 4.420 nan 0.000 0.272 193 P C -2.729 174.422 177.300 -0.249 0.000 1.230 193 P CA -1.375 61.646 63.100 -0.131 0.000 0.788 193 P CB 0.063 31.667 31.700 -0.160 0.000 0.949 194 P HA 0.140 nan 4.420 nan 0.000 0.263 194 P C 0.399 177.215 177.300 -0.806 0.000 1.168 194 P CA 1.356 63.680 63.100 -1.294 0.000 0.759 194 P CB -0.182 30.488 31.700 -1.717 0.000 0.782 195 G N 2.701 111.076 108.800 -0.709 0.000 2.324 195 G HA2 0.300 4.260 3.960 -0.000 0.000 0.293 195 G HA3 0.300 4.260 3.960 -0.000 0.000 0.293 195 G C -3.349 171.575 174.900 0.040 0.000 1.297 195 G CA -0.811 44.151 45.100 -0.229 0.000 0.853 195 G HN 0.327 nan 8.290 nan 0.000 0.535 196 P HA 0.526 nan 4.420 nan 0.000 0.276 196 P C 1.116 178.442 177.300 0.042 0.000 1.261 196 P CA 1.295 64.439 63.100 0.073 0.000 0.800 196 P CB 1.130 32.852 31.700 0.036 0.000 1.066 197 G N 1.157 109.985 108.800 0.046 0.000 2.583 197 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.292 197 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.292 197 G C 0.924 175.820 174.900 -0.006 0.000 1.203 197 G CA 0.295 45.403 45.100 0.014 0.000 0.987 197 G HN 0.573 nan 8.290 nan 0.000 0.554 198 I N 1.612 122.115 120.570 -0.111 0.000 2.756 198 I HA -0.029 4.141 4.170 -0.000 0.000 0.262 198 I C 0.963 176.879 176.117 -0.335 0.000 1.225 198 I CA 0.787 61.929 61.300 -0.264 0.000 1.472 198 I CB -0.341 37.357 38.000 -0.504 0.000 1.094 198 I HN 0.386 nan 8.210 nan 0.000 0.454 199 Q N 0.849 120.548 119.800 -0.168 0.000 2.315 199 Q HA 0.084 4.424 4.340 -0.000 0.000 0.289 199 Q C 1.132 177.216 176.000 0.141 0.000 1.044 199 Q CA 1.151 56.932 55.803 -0.037 0.000 0.920 199 Q CB 0.423 29.131 28.738 -0.049 0.000 1.214 199 Q HN 0.587 nan 8.270 nan 0.000 0.392 200 G N 2.707 111.635 108.800 0.213 0.000 2.225 200 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.254 200 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.254 200 G C -0.168 174.950 174.900 0.363 0.000 0.988 200 G CA 0.200 45.545 45.100 0.408 0.000 0.625 200 G HN 0.578 nan 8.290 nan 0.000 0.527 201 D N 0.873 121.435 120.400 0.270 0.000 2.357 201 D HA 0.622 5.262 4.640 -0.000 0.000 0.242 201 D C 0.483 176.906 176.300 0.205 0.000 1.153 201 D CA 1.084 55.224 54.000 0.233 0.000 0.918 201 D CB 1.333 42.227 40.800 0.156 0.000 1.181 201 D HN 0.943 nan 8.370 nan 0.000 0.435 202 A N 1.775 124.700 122.820 0.175 0.000 2.357 202 A HA 0.468 4.787 4.320 -0.000 0.000 0.295 202 A C -1.156 176.486 177.584 0.097 0.000 1.121 202 A CA -0.651 51.416 52.037 0.050 0.000 0.742 202 A CB 0.518 19.605 19.000 0.146 0.000 1.181 202 A HN 0.663 nan 8.150 nan 0.000 0.454 203 H N 0.937 119.962 119.070 -0.075 0.000 2.469 203 H HA 0.597 5.153 4.556 -0.000 0.000 0.342 203 H C -1.491 173.577 175.328 -0.433 0.000 1.115 203 H CA -0.602 55.399 56.048 -0.079 0.000 1.204 203 H CB 1.867 31.730 29.762 0.169 0.000 1.492 203 H HN 0.564 nan 8.280 nan 0.000 0.499 204 F N 0.963 120.795 119.950 -0.197 0.000 2.482 204 F HA 0.094 4.621 4.527 -0.000 0.000 0.331 204 F C 0.371 175.870 175.800 -0.503 0.000 1.115 204 F CA -1.019 56.717 58.000 -0.441 0.000 0.955 204 F CB 1.244 39.698 39.000 -0.910 0.000 1.136 204 F HN 0.520 nan 8.300 nan 0.000 0.452 205 D N 2.443 122.363 120.400 -0.800 0.000 2.346 205 D HA -0.037 4.603 4.640 -0.000 0.000 0.260 205 D C 0.554 176.893 176.300 0.065 0.000 1.252 205 D CA 0.422 53.802 54.000 -1.034 0.000 0.895 205 D CB 0.579 40.700 40.800 -1.132 0.000 1.097 205 D HN 0.482 nan 8.370 nan 0.000 0.489 206 D N 2.327 122.840 120.400 0.187 0.000 2.349 206 D HA -0.061 4.579 4.640 -0.000 0.000 0.224 206 D C 0.565 176.965 176.300 0.167 0.000 1.029 206 D CA 0.141 54.367 54.000 0.376 0.000 0.879 206 D CB 0.302 41.300 40.800 0.331 0.000 0.906 206 D HN 0.361 nan 8.370 nan 0.000 0.528 207 D N 0.142 120.573 120.400 0.051 0.000 2.355 207 D HA -0.022 4.618 4.640 -0.000 0.000 0.218 207 D C 0.257 176.512 176.300 -0.074 0.000 1.004 207 D CA 0.455 54.458 54.000 0.005 0.000 0.880 207 D CB 0.387 41.191 40.800 0.006 0.000 0.911 207 D HN 0.292 nan 8.370 nan 0.000 0.528 208 E N 0.440 120.543 120.200 -0.162 0.000 2.283 208 E HA 0.214 4.564 4.350 -0.000 0.000 0.267 208 E C -0.084 176.240 176.600 -0.461 0.000 1.045 208 E CA -0.998 55.176 56.400 -0.375 0.000 0.884 208 E CB 1.852 31.085 29.700 -0.778 0.000 1.106 208 E HN -0.032 nan 8.360 nan 0.000 0.408 209 L N 2.047 123.044 121.223 -0.376 0.000 2.278 209 L HA 0.270 4.610 4.340 -0.000 0.000 0.287 209 L C -1.338 175.287 176.870 -0.408 0.000 1.072 209 L CA -0.185 54.483 54.840 -0.286 0.000 0.819 209 L CB 0.071 42.012 42.059 -0.196 0.000 1.176 209 L HN 0.377 nan 8.230 nan 0.000 0.435 210 W N 5.091 126.414 121.300 0.038 0.000 2.361 210 W HA 0.665 5.324 4.660 -0.000 0.000 0.309 210 W C 0.574 177.089 176.519 -0.007 0.000 1.122 210 W CA -0.159 57.212 57.345 0.044 0.000 1.208 210 W CB 1.718 31.207 29.460 0.049 0.000 1.246 210 W HN 0.702 nan 8.180 nan 0.000 0.490 211 S N 2.285 118.121 115.700 0.227 0.000 3.121 211 S HA 0.815 5.285 4.470 -0.000 0.000 0.324 211 S C -1.555 173.124 174.600 0.133 0.000 1.192 211 S CA -0.557 57.705 58.200 0.103 0.000 0.937 211 S CB 0.402 63.598 63.200 -0.006 0.000 1.336 211 S HN 0.354 nan 8.310 nan 0.000 0.664 212 L N 0.643 121.901 121.223 0.058 0.000 2.465 212 L HA 0.683 5.023 4.340 -0.000 0.000 0.257 212 L C 0.615 177.483 176.870 -0.004 0.000 0.988 212 L CA -0.208 54.688 54.840 0.094 0.000 0.827 212 L CB 1.600 43.700 42.059 0.068 0.000 1.397 212 L HN 1.103 nan 8.230 nan 0.000 0.410 213 G N 1.470 110.318 108.800 0.082 0.000 2.633 213 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.263 213 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.263 213 G C -0.379 174.012 174.900 -0.849 0.000 1.310 213 G CA -0.283 44.763 45.100 -0.090 0.000 0.914 213 G HN 0.625 nan 8.290 nan 0.000 0.569 214 K N 0.730 120.759 120.400 -0.619 0.000 2.380 214 K HA 0.489 4.808 4.320 -0.000 0.000 0.267 214 K C 0.854 177.217 176.600 -0.394 0.000 0.990 214 K CA 1.082 57.014 56.287 -0.592 0.000 0.946 214 K CB 0.303 32.691 32.500 -0.188 0.000 0.937 214 K HN 2.190 nan 8.250 nan 0.000 0.491 392 G N 0.099 108.694 108.800 -0.342 0.000 2.663 392 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.686 392 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.686 392 G C -1.768 172.847 174.900 -0.475 0.000 1.288 392 G CA -0.983 43.884 45.100 -0.387 0.000 0.836 392 G HN 0.341 nan 8.290 nan 0.000 0.584 393 Y N 0.130 120.234 120.300 -0.327 0.000 2.334 393 Y HA 0.628 5.178 4.550 -0.000 0.000 0.328 393 Y C 1.146 177.105 175.900 0.098 0.000 1.130 393 Y CA 0.158 58.064 58.100 -0.323 0.000 1.163 393 Y CB 2.083 40.067 38.460 -0.795 0.000 1.207 393 Y HN 0.713 nan 8.280 nan 0.000 0.471 394 S N 3.254 119.258 115.700 0.507 0.000 2.465 394 S HA 0.038 4.508 4.470 -0.000 0.000 0.280 394 S C 0.970 175.915 174.600 0.575 0.000 1.232 394 S CA -0.643 57.878 58.200 0.534 0.000 1.066 394 S CB 0.065 63.656 63.200 0.652 0.000 0.929 394 S HN 0.716 nan 8.310 nan 0.000 0.494 395 L N 7.162 128.668 121.223 0.471 0.000 2.093 395 L HA 0.094 4.434 4.340 -0.000 0.000 0.208 395 L C 1.698 178.618 176.870 0.085 0.000 1.085 395 L CA 1.881 56.829 54.840 0.181 0.000 0.755 395 L CB -1.023 40.979 42.059 -0.095 0.000 0.904 395 L HN 0.843 nan 8.230 nan 0.000 0.435 396 F N -0.122 119.843 119.950 0.025 0.000 2.069 396 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 396 F C 2.041 177.869 175.800 0.046 0.000 1.113 396 F CA 2.024 60.025 58.000 0.001 0.000 1.214 396 F CB -0.557 38.465 39.000 0.037 0.000 0.978 396 F HN 0.050 nan 8.300 nan 0.000 0.474 397 L N -0.594 120.595 121.223 -0.058 0.000 2.027 397 L HA -0.202 4.138 4.340 -0.000 0.000 0.206 397 L C 2.419 179.288 176.870 -0.002 0.000 1.074 397 L CA 1.165 55.910 54.840 -0.158 0.000 0.745 397 L CB -0.992 41.130 42.059 0.105 0.000 0.898 397 L HN 0.048 nan 8.230 nan 0.000 0.433 398 V N 0.249 120.291 119.914 0.213 0.000 2.295 398 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 398 V C 2.798 178.969 176.094 0.129 0.000 1.049 398 V CA 1.841 64.293 62.300 0.254 0.000 1.024 398 V CB -0.938 31.155 31.823 0.449 0.000 0.648 398 V HN 0.476 nan 8.190 nan 0.000 0.447 399 A N 0.128 122.965 122.820 0.030 0.000 1.883 399 A HA -0.165 4.154 4.320 -0.000 0.000 0.217 399 A C 2.461 179.556 177.584 -0.814 0.000 1.186 399 A CA 2.294 54.131 52.037 -0.332 0.000 0.624 399 A CB -0.948 17.825 19.000 -0.378 0.000 0.822 399 A HN 0.590 nan 8.150 nan 0.000 0.444 400 A N -0.901 121.613 122.820 -0.510 0.000 1.908 400 A HA -0.241 4.078 4.320 -0.000 0.000 0.218 400 A C 2.010 179.642 177.584 0.080 0.000 1.181 400 A CA 2.295 54.185 52.037 -0.246 0.000 0.627 400 A CB -0.986 17.756 19.000 -0.431 0.000 0.818 400 A HN 0.833 nan 8.150 nan 0.000 0.445 401 H N -0.737 118.287 119.070 -0.078 0.000 2.290 401 H HA -0.150 4.406 4.556 -0.000 0.000 0.298 401 H C 2.263 177.523 175.328 -0.113 0.000 1.087 401 H CA 2.134 58.169 56.048 -0.022 0.000 1.291 401 H CB -0.013 29.750 29.762 0.001 0.000 1.369 401 H HN 0.378 nan 8.280 nan 0.000 0.492 402 Q N -0.231 119.582 119.800 0.022 0.000 2.096 402 Q HA -0.143 4.196 4.340 -0.000 0.000 0.204 402 Q C 2.234 178.270 176.000 0.059 0.000 0.982 402 Q CA 1.201 57.000 55.803 -0.006 0.000 0.850 402 Q CB -0.510 28.111 28.738 -0.195 0.000 0.901 402 Q HN 0.502 nan 8.270 nan 0.000 0.422 403 F N 0.369 120.291 119.950 -0.047 0.000 2.216 403 F HA -0.044 4.483 4.527 -0.000 0.000 0.300 403 F C 2.392 178.026 175.800 -0.277 0.000 1.085 403 F CA 0.827 58.760 58.000 -0.112 0.000 1.326 403 F CB -1.456 37.409 39.000 -0.224 0.000 1.027 403 F HN 0.133 nan 8.300 nan 0.000 0.497 404 G N -0.539 108.160 108.800 -0.168 0.000 2.446 404 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 404 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 404 G C 1.636 176.309 174.900 -0.378 0.000 1.168 404 G CA 1.036 45.780 45.100 -0.594 0.000 0.771 404 G HN 0.334 nan 8.290 nan 0.000 0.551 405 H N 0.829 119.771 119.070 -0.213 0.000 2.326 405 H HA 0.047 4.603 4.556 -0.000 0.000 0.301 405 H C 2.950 178.219 175.328 -0.099 0.000 1.081 405 H CA 1.156 57.087 56.048 -0.194 0.000 1.334 405 H CB -0.736 28.897 29.762 -0.214 0.000 1.385 405 H HN 0.372 nan 8.280 nan 0.000 0.504 406 A N 0.862 123.770 122.820 0.147 0.000 2.131 406 A HA -0.080 4.240 4.320 -0.000 0.000 0.220 406 A C 2.404 180.156 177.584 0.279 0.000 1.158 406 A CA 0.924 53.100 52.037 0.232 0.000 0.665 406 A CB -0.667 18.540 19.000 0.346 0.000 0.795 406 A HN 0.317 nan 8.150 nan 0.000 0.460 407 L N -2.305 118.998 121.223 0.133 0.000 2.585 407 L HA 0.261 4.601 4.340 -0.000 0.000 0.226 407 L C 1.633 178.555 176.870 0.086 0.000 1.113 407 L CA 0.605 55.556 54.840 0.186 0.000 0.876 407 L CB 0.137 42.177 42.059 -0.032 0.000 1.072 407 L HN 0.553 nan 8.230 nan 0.000 0.468 408 G N 0.036 108.812 108.800 -0.040 0.000 2.192 408 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.193 408 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.193 408 G C 0.127 174.993 174.900 -0.057 0.000 0.999 408 G CA -0.587 44.465 45.100 -0.079 0.000 0.659 408 G HN 0.101 nan 8.290 nan 0.000 0.503 409 L N 1.128 122.305 121.223 -0.077 0.000 2.371 409 L HA 0.531 4.870 4.340 -0.000 0.000 0.272 409 L C 0.581 177.446 176.870 -0.009 0.000 1.124 409 L CA -0.538 54.259 54.840 -0.073 0.000 0.816 409 L CB 0.929 42.891 42.059 -0.161 0.000 1.129 409 L HN 0.144 nan 8.230 nan 0.000 0.448 410 D N -0.177 120.218 120.400 -0.008 0.000 2.529 410 D HA 0.222 4.862 4.640 -0.000 0.000 0.273 410 D C -0.382 175.940 176.300 0.036 0.000 1.197 410 D CA -0.435 53.563 54.000 -0.003 0.000 1.070 410 D CB 0.651 41.436 40.800 -0.024 0.000 1.134 410 D HN 0.360 nan 8.370 nan 0.000 0.590 411 H N -0.620 118.522 119.070 0.121 0.000 2.732 411 H HA 0.292 4.848 4.556 -0.000 0.000 0.351 411 H C -0.070 175.297 175.328 0.064 0.000 1.090 411 H CA -0.145 55.963 56.048 0.100 0.000 1.431 411 H CB 0.908 30.721 29.762 0.084 0.000 1.447 411 H HN 0.019 nan 8.280 nan 0.000 0.582 412 S N 0.807 116.651 115.700 0.241 0.000 2.578 412 S HA 0.095 4.565 4.470 -0.000 0.000 0.283 412 S C 1.135 175.868 174.600 0.223 0.000 1.195 412 S CA -0.394 57.913 58.200 0.178 0.000 1.050 412 S CB 0.935 64.225 63.200 0.151 0.000 1.012 412 S HN 0.750 nan 8.310 nan 0.000 0.511 413 S N 2.574 118.373 115.700 0.165 0.000 2.501 413 S HA 0.094 4.563 4.470 -0.000 0.000 0.220 413 S C 0.400 175.116 174.600 0.192 0.000 0.997 413 S CA -0.114 58.206 58.200 0.199 0.000 0.919 413 S CB -0.414 62.846 63.200 0.100 0.000 0.778 413 S HN 0.528 nan 8.310 nan 0.000 0.523 414 V N 4.377 124.320 119.914 0.048 0.000 2.421 414 V HA 0.154 4.274 4.120 -0.000 0.000 0.271 414 V C -1.346 174.497 176.094 -0.419 0.000 1.031 414 V CA -1.252 60.938 62.300 -0.183 0.000 1.032 414 V CB 0.427 32.051 31.823 -0.330 0.000 1.009 414 V HN 0.200 nan 8.190 nan 0.000 0.477 415 P HA -0.194 nan 4.420 nan 0.000 0.217 415 P C 1.274 178.093 177.300 -0.802 0.000 1.151 415 P CA 1.224 63.490 63.100 -1.390 0.000 0.849 415 P CB 0.182 31.433 31.700 -0.749 0.000 0.787 416 E N -1.050 118.875 120.200 -0.458 0.000 2.489 416 E HA 0.174 4.523 4.350 -0.000 0.000 0.193 416 E C 0.567 177.053 176.600 -0.189 0.000 1.057 416 E CA -0.031 56.219 56.400 -0.249 0.000 0.866 416 E CB -0.471 29.174 29.700 -0.091 0.000 0.916 416 E HN 0.067 nan 8.360 nan 0.000 0.500 417 A N 1.521 124.176 122.820 -0.275 0.000 2.354 417 A HA 0.270 4.590 4.320 -0.000 0.000 0.269 417 A C 0.961 178.580 177.584 0.058 0.000 1.109 417 A CA -0.550 51.420 52.037 -0.111 0.000 0.800 417 A CB 0.497 19.420 19.000 -0.128 0.000 1.045 417 A HN 0.215 nan 8.150 nan 0.000 0.489 418 L N 2.054 123.330 121.223 0.088 0.000 2.131 418 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 418 L C 1.614 178.660 176.870 0.292 0.000 1.092 418 L CA 1.852 56.767 54.840 0.124 0.000 0.759 418 L CB -0.317 41.767 42.059 0.042 0.000 0.903 418 L HN 0.663 nan 8.230 nan 0.000 0.435 419 M N -1.162 118.577 119.600 0.233 0.000 2.628 419 M HA 0.049 4.529 4.480 -0.000 0.000 0.232 419 M C -0.156 176.384 176.300 0.400 0.000 1.128 419 M CA -0.278 55.144 55.300 0.205 0.000 1.040 419 M CB -1.496 31.145 32.600 0.068 0.000 1.608 419 M HN 0.139 nan 8.290 nan 0.000 0.507 420 Y N 3.981 124.390 120.300 0.181 0.000 2.526 420 Y HA 0.111 4.661 4.550 -0.000 0.000 0.330 420 Y C -1.212 174.712 175.900 0.039 0.000 1.156 420 Y CA -1.681 56.457 58.100 0.064 0.000 1.419 420 Y CB 0.609 39.058 38.460 -0.017 0.000 1.250 420 Y HN 0.106 nan 8.280 nan 0.000 0.540 421 P HA -0.138 nan 4.420 nan 0.000 0.236 421 P C -0.030 177.008 177.300 -0.437 0.000 1.172 421 P CA 1.091 63.757 63.100 -0.723 0.000 0.759 421 P CB 0.149 31.244 31.700 -1.008 0.000 0.843 422 M N -0.125 119.266 119.600 -0.349 0.000 2.294 422 M HA 0.295 4.775 4.480 -0.000 0.000 0.335 422 M C -0.878 175.463 176.300 0.068 0.000 1.079 422 M CA -1.279 53.974 55.300 -0.080 0.000 0.982 422 M CB 1.546 34.155 32.600 0.015 0.000 1.651 422 M HN -0.251 nan 8.290 nan 0.000 0.437 423 Y N 4.756 125.051 120.300 -0.008 0.000 2.397 423 Y HA 0.423 4.973 4.550 -0.000 0.000 0.335 423 Y C -0.721 175.244 175.900 0.108 0.000 1.213 423 Y CA 0.515 58.645 58.100 0.050 0.000 1.391 423 Y CB 0.626 39.140 38.460 0.090 0.000 1.293 423 Y HN 0.742 nan 8.280 nan 0.000 0.557 424 R N 5.932 125.896 120.500 -0.893 0.000 2.647 424 R HA 0.196 4.536 4.340 -0.000 0.000 0.260 424 R C -2.198 173.718 176.300 -0.640 0.000 1.154 424 R CA -0.709 55.076 56.100 -0.525 0.000 1.029 424 R CB 0.638 30.823 30.300 -0.193 0.000 1.262 424 R HN 0.703 nan 8.270 nan 0.000 0.437 425 F N 3.229 122.917 119.950 -0.437 0.000 2.427 425 F HA 0.543 5.070 4.527 -0.000 0.000 0.352 425 F C -0.747 174.990 175.800 -0.105 0.000 1.100 425 F CA 0.734 58.614 58.000 -0.200 0.000 1.191 425 F CB 1.394 40.402 39.000 0.014 0.000 1.128 425 F HN 0.380 nan 8.300 nan 0.000 0.533 426 T N 4.730 118.613 114.554 -1.118 0.000 2.889 426 T HA 0.241 4.591 4.350 -0.000 0.000 0.315 426 T C -0.910 173.316 174.700 -0.789 0.000 1.291 426 T CA -0.918 60.764 62.100 -0.697 0.000 1.028 426 T CB 1.725 70.388 68.868 -0.341 0.000 1.235 426 T HN 0.579 nan 8.240 nan 0.000 0.491 427 E N 0.350 120.314 120.200 -0.393 0.000 2.359 427 E HA 0.613 4.963 4.350 -0.000 0.000 0.255 427 E C 0.616 177.132 176.600 -0.140 0.000 1.191 427 E CA -0.396 55.878 56.400 -0.209 0.000 0.952 427 E CB 0.549 30.221 29.700 -0.046 0.000 1.152 427 E HN 1.053 nan 8.360 nan 0.000 0.496 428 G N 0.562 109.321 108.800 -0.068 0.000 2.781 428 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.683 428 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.683 428 G C -2.567 172.309 174.900 -0.039 0.000 1.390 428 G CA -1.246 43.825 45.100 -0.048 0.000 0.850 428 G HN 0.380 nan 8.290 nan 0.000 0.557 429 P HA 0.196 nan 4.420 nan 0.000 0.258 429 P C -1.544 175.721 177.300 -0.057 0.000 1.172 429 P CA -0.418 62.663 63.100 -0.031 0.000 0.762 429 P CB 0.359 32.034 31.700 -0.043 0.000 0.764 430 P HA -0.057 nan 4.420 nan 0.000 0.217 430 P C 0.049 177.272 177.300 -0.128 0.000 1.150 430 P CA 0.956 63.981 63.100 -0.125 0.000 0.832 430 P CB 0.156 31.730 31.700 -0.210 0.000 0.787 431 L N 0.393 121.515 121.223 -0.169 0.000 2.385 431 L HA 0.094 4.434 4.340 -0.000 0.000 0.281 431 L C 1.054 177.904 176.870 -0.034 0.000 1.106 431 L CA -0.377 54.372 54.840 -0.153 0.000 0.856 431 L CB -0.339 41.564 42.059 -0.259 0.000 1.186 431 L HN 0.225 nan 8.230 nan 0.000 0.453 432 H N 4.324 123.357 119.070 -0.061 0.000 2.546 432 H HA 0.112 4.668 4.556 -0.000 0.000 0.365 432 H C 0.655 175.980 175.328 -0.004 0.000 1.220 432 H CA -0.070 55.959 56.048 -0.033 0.000 1.386 432 H CB 1.231 30.978 29.762 -0.025 0.000 1.510 432 H HN 0.541 nan 8.280 nan 0.000 0.591 433 K N 1.083 121.277 120.400 -0.344 0.000 2.113 433 K HA -0.223 4.096 4.320 -0.000 0.000 0.208 433 K C 1.470 178.180 176.600 0.183 0.000 1.047 433 K CA 2.094 58.336 56.287 -0.074 0.000 0.928 433 K CB -0.035 32.357 32.500 -0.180 0.000 0.716 433 K HN 0.556 nan 8.250 nan 0.000 0.446 434 D N 1.058 121.741 120.400 0.473 0.000 2.117 434 D HA -0.151 4.489 4.640 -0.000 0.000 0.198 434 D C 1.445 177.870 176.300 0.208 0.000 0.982 434 D CA 1.275 55.433 54.000 0.263 0.000 0.828 434 D CB 0.063 40.958 40.800 0.158 0.000 0.967 434 D HN 0.101 nan 8.370 nan 0.000 0.464 435 D N -0.139 120.401 120.400 0.233 0.000 2.117 435 D HA -0.129 4.510 4.640 -0.000 0.000 0.197 435 D C 2.317 178.801 176.300 0.306 0.000 0.987 435 D CA 0.867 55.028 54.000 0.269 0.000 0.829 435 D CB -0.208 40.726 40.800 0.223 0.000 0.961 435 D HN 0.205 nan 8.370 nan 0.000 0.460 436 V N 2.216 122.256 119.914 0.210 0.000 2.295 436 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 436 V C 2.160 178.372 176.094 0.197 0.000 1.049 436 V CA 1.471 63.889 62.300 0.196 0.000 1.024 436 V CB -0.550 31.337 31.823 0.106 0.000 0.648 436 V HN 0.133 nan 8.190 nan 0.000 0.447 437 N N 1.088 119.885 118.700 0.161 0.000 2.069 437 N HA -0.137 4.603 4.740 -0.000 0.000 0.191 437 N C 1.949 177.562 175.510 0.172 0.000 1.031 437 N CA 1.836 54.972 53.050 0.143 0.000 0.852 437 N CB -0.791 37.760 38.487 0.107 0.000 1.018 437 N HN 0.535 nan 8.380 nan 0.000 0.423 438 G N 1.318 110.221 108.800 0.172 0.000 2.421 438 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 438 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 438 G C 1.609 176.638 174.900 0.215 0.000 1.171 438 G CA 0.480 45.680 45.100 0.167 0.000 0.775 438 G HN 0.258 nan 8.290 nan 0.000 0.543 439 I N 0.428 121.152 120.570 0.256 0.000 2.315 439 I HA 0.014 4.184 4.170 -0.000 0.000 0.248 439 I C 2.741 179.032 176.117 0.291 0.000 1.117 439 I CA 0.944 62.414 61.300 0.283 0.000 1.404 439 I CB -0.163 38.079 38.000 0.405 0.000 1.071 439 I HN 0.030 nan 8.210 nan 0.000 0.419 440 R N -1.155 119.493 120.500 0.247 0.000 2.148 440 R HA -0.186 4.154 4.340 -0.000 0.000 0.223 440 R C 2.226 178.612 176.300 0.143 0.000 1.088 440 R CA 1.191 57.405 56.100 0.191 0.000 0.985 440 R CB -0.523 29.872 30.300 0.159 0.000 0.880 440 R HN 0.519 nan 8.270 nan 0.000 0.451 441 H N 0.414 119.525 119.070 0.068 0.000 2.456 441 H HA -0.026 4.529 4.556 -0.000 0.000 0.296 441 H C 1.594 176.901 175.328 -0.036 0.000 1.079 441 H CA 1.402 57.462 56.048 0.020 0.000 1.322 441 H CB 0.097 29.869 29.762 0.017 0.000 1.388 441 H HN 0.090 nan 8.280 nan 0.000 0.538 442 L N -1.253 119.865 121.223 -0.175 0.000 2.145 442 L HA 0.100 4.440 4.340 -0.000 0.000 0.201 442 L C 0.289 176.827 176.870 -0.552 0.000 1.075 442 L CA 0.211 54.781 54.840 -0.451 0.000 0.773 442 L CB -0.015 41.757 42.059 -0.478 0.000 0.936 442 L HN 0.181 nan 8.230 nan 0.000 0.451 443 Y N 0.000 120.293 120.300 -0.011 0.000 2.660 443 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 443 Y CA 0.000 58.095 58.100 -0.009 0.000 1.940 443 Y CB 0.000 38.427 38.460 -0.055 0.000 1.050 443 Y HN 0.000 nan 8.280 nan 0.000 0.758