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 3grz_1_B DATA FIRST_RESID 119 DATA SEQUENCE YHVINLSRHL AIVPEWEDYQ PVFKDQEIIR LDPGLAFXXG NHQTTQLAML DATA SEQUENCE GIERAMVKPL TVADVGTGSG ILAIAAHKLG AKSVLATDIS DESMTAAEEN DATA SEQUENCE AALNGIYDIA LQKTSLLADV DGKFDLIVAN ILAEILLDLI PQLDSHLNED DATA SEQUENCE GQVIFSGIDY LQLPKIEQAL AENSFQIDLK MRAGRWIGLA ISRKH 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 119 Y HA 0.000 nan 4.550 nan 0.000 0.201 119 Y C 0.000 175.974 175.900 0.124 0.000 1.272 119 Y CA 0.000 58.197 58.100 0.161 0.000 1.940 119 Y CB 0.000 38.611 38.460 0.251 0.000 1.050 120 H N -0.574 118.564 119.070 0.113 0.000 3.480 120 H HA 0.605 5.161 4.556 0.000 0.000 0.302 120 H C -1.381 173.853 175.328 -0.157 0.000 1.623 120 H CA -0.539 55.495 56.048 -0.022 0.000 1.183 120 H CB 1.225 30.969 29.762 -0.030 0.000 1.766 120 H HN 0.397 nan 8.280 nan 0.000 0.726 121 V N 3.460 123.420 119.914 0.076 0.000 2.555 121 V HA 0.113 4.234 4.120 0.000 0.000 0.286 121 V C 0.461 176.437 176.094 -0.196 0.000 1.044 121 V CA -0.185 61.976 62.300 -0.232 0.000 1.026 121 V CB 0.313 31.791 31.823 -0.575 0.000 0.981 121 V HN 0.268 nan 8.190 nan 0.000 0.480 122 I N 4.693 125.149 120.570 -0.190 0.000 2.337 122 I HA 0.298 4.468 4.170 0.000 0.000 0.285 122 I C 0.248 176.287 176.117 -0.130 0.000 1.041 122 I CA -0.562 60.620 61.300 -0.198 0.000 1.199 122 I CB 0.572 38.415 38.000 -0.261 0.000 1.370 122 I HN 0.574 nan 8.210 nan 0.000 0.470 123 N N 6.497 125.133 118.700 -0.106 0.000 2.431 123 N HA 0.189 4.929 4.740 0.000 0.000 0.265 123 N C 0.981 176.474 175.510 -0.028 0.000 1.184 123 N CA 0.019 53.042 53.050 -0.045 0.000 0.943 123 N CB 2.270 40.742 38.487 -0.025 0.000 1.080 123 N HN 0.536 nan 8.380 nan 0.000 0.477 124 L N 0.851 122.072 121.223 -0.003 0.000 2.269 124 L HA 0.062 4.403 4.340 0.000 0.000 0.200 124 L C 1.058 177.941 176.870 0.022 0.000 1.069 124 L CA 0.555 55.401 54.840 0.009 0.000 0.804 124 L CB -0.028 42.042 42.059 0.018 0.000 0.987 124 L HN 0.557 nan 8.230 nan 0.000 0.468 125 S N -2.294 113.424 115.700 0.031 0.000 2.752 125 S HA 0.281 4.751 4.470 0.000 0.000 0.284 125 S C 0.259 174.866 174.600 0.012 0.000 1.189 125 S CA -0.728 57.490 58.200 0.030 0.000 0.835 125 S CB 1.792 65.022 63.200 0.050 0.000 1.192 125 S HN -0.007 nan 8.310 nan 0.000 0.506 126 R N 0.617 121.084 120.500 -0.054 0.000 2.139 126 R HA -0.057 4.283 4.340 0.000 0.000 0.243 126 R C 1.036 177.128 176.300 -0.348 0.000 1.145 126 R CA 2.392 58.356 56.100 -0.227 0.000 0.976 126 R CB -1.079 28.966 30.300 -0.425 0.000 0.866 126 R HN 0.867 nan 8.270 nan 0.000 0.449 127 H N -2.322 116.751 119.070 0.005 0.000 2.755 127 H HA 0.409 4.965 4.556 0.000 0.000 0.273 127 H C -0.918 174.426 175.328 0.027 0.000 1.055 127 H CA -0.194 55.856 56.048 0.004 0.000 1.191 127 H CB 0.772 30.522 29.762 -0.020 0.000 1.536 127 H HN -0.015 nan 8.280 nan 0.000 0.529 128 L N 0.953 122.242 121.223 0.111 0.000 2.505 128 L HA 0.697 5.037 4.340 0.000 0.000 0.266 128 L C -1.269 175.637 176.870 0.061 0.000 0.954 128 L CA -0.543 54.347 54.840 0.083 0.000 0.852 128 L CB 1.734 43.833 42.059 0.067 0.000 1.282 128 L HN 0.087 nan 8.230 nan 0.000 0.403 129 A N 4.757 127.614 122.820 0.061 0.000 2.454 129 A HA 0.899 5.219 4.320 0.000 0.000 0.302 129 A C -1.180 176.404 177.584 -0.001 0.000 1.079 129 A CA -0.511 51.542 52.037 0.028 0.000 0.731 129 A CB 1.317 20.352 19.000 0.059 0.000 1.299 129 A HN 0.571 nan 8.150 nan 0.000 0.413 130 I N 1.151 121.694 120.570 -0.046 0.000 2.441 130 I HA 0.567 4.738 4.170 0.000 0.000 0.295 130 I C -0.822 175.225 176.117 -0.118 0.000 0.994 130 I CA -0.907 60.357 61.300 -0.059 0.000 1.144 130 I CB 1.888 39.866 38.000 -0.036 0.000 1.314 130 I HN 0.314 nan 8.210 nan 0.000 0.445 131 V N 7.247 127.080 119.914 -0.135 0.000 2.709 131 V HA 0.425 4.545 4.120 0.000 0.000 0.308 131 V C -2.368 173.541 176.094 -0.309 0.000 1.062 131 V CA -1.895 60.275 62.300 -0.218 0.000 0.901 131 V CB 2.807 34.535 31.823 -0.158 0.000 1.003 131 V HN 0.527 nan 8.190 nan 0.000 0.425 132 P HA 0.156 nan 4.420 nan 0.000 0.271 132 P C 0.336 177.182 177.300 -0.756 0.000 1.218 132 P CA -0.187 62.407 63.100 -0.843 0.000 0.780 132 P CB 0.578 31.262 31.700 -1.694 0.000 0.901 133 E N 2.324 122.231 120.200 -0.488 0.000 2.209 133 E HA -0.237 4.113 4.350 0.000 0.000 0.196 133 E C 1.398 177.927 176.600 -0.118 0.000 0.993 133 E CA 1.362 57.632 56.400 -0.217 0.000 0.819 133 E CB -1.168 28.483 29.700 -0.081 0.000 0.745 133 E HN 0.640 nan 8.360 nan 0.000 0.477 134 W N 1.372 122.636 121.300 -0.061 0.000 2.519 134 W HA 0.233 4.893 4.660 0.000 0.000 0.266 134 W C 0.336 176.837 176.519 -0.030 0.000 1.253 134 W CA -0.055 57.262 57.345 -0.047 0.000 1.274 134 W CB -0.258 29.164 29.460 -0.062 0.000 1.114 134 W HN -0.236 nan 8.180 nan 0.000 0.596 135 E N 1.736 121.751 120.200 -0.309 0.000 2.415 135 E HA -0.091 4.260 4.350 0.000 0.000 0.262 135 E C -0.718 175.898 176.600 0.027 0.000 1.038 135 E CA 0.512 56.841 56.400 -0.118 0.000 0.921 135 E CB 0.655 30.186 29.700 -0.282 0.000 0.950 135 E HN -0.032 nan 8.360 nan 0.000 0.438 136 D N 2.732 123.189 120.400 0.095 0.000 2.514 136 D HA 0.060 4.700 4.640 0.000 0.000 0.267 136 D C -1.422 174.961 176.300 0.138 0.000 1.165 136 D CA -0.425 53.632 54.000 0.096 0.000 0.958 136 D CB -0.520 40.328 40.800 0.081 0.000 0.992 136 D HN 0.245 nan 8.370 nan 0.000 0.506 137 Y N 2.060 122.358 120.300 -0.002 0.000 2.328 137 Y HA 0.411 4.961 4.550 0.000 0.000 0.337 137 Y C -0.711 175.194 175.900 0.009 0.000 1.008 137 Y CA -0.518 57.588 58.100 0.010 0.000 1.129 137 Y CB 0.989 39.451 38.460 0.003 0.000 1.185 137 Y HN 0.103 nan 8.280 nan 0.000 0.476 138 Q N 8.390 127.830 119.800 -0.601 0.000 2.394 138 Q HA 0.346 4.686 4.340 0.000 0.000 0.259 138 Q C -2.555 172.944 176.000 -0.835 0.000 1.021 138 Q CA -2.148 53.344 55.803 -0.518 0.000 0.805 138 Q CB 1.413 30.002 28.738 -0.250 0.000 1.226 138 Q HN 0.560 nan 8.270 nan 0.000 0.476 139 P HA 0.050 nan 4.420 nan 0.000 0.275 139 P C 0.870 178.026 177.300 -0.240 0.000 1.227 139 P CA -0.309 62.531 63.100 -0.434 0.000 0.781 139 P CB 1.426 33.075 31.700 -0.086 0.000 0.906 140 V N 2.681 122.460 119.914 -0.225 0.000 2.407 140 V HA -0.143 3.977 4.120 0.000 0.000 0.248 140 V C 0.476 176.423 176.094 -0.244 0.000 1.055 140 V CA 1.459 63.600 62.300 -0.266 0.000 1.049 140 V CB -0.791 30.822 31.823 -0.351 0.000 0.662 140 V HN 0.292 nan 8.190 nan 0.000 0.455 141 F N 0.875 120.797 119.950 -0.047 0.000 2.390 141 F HA 0.427 4.955 4.527 0.000 0.000 0.361 141 F C 1.042 176.822 175.800 -0.033 0.000 1.124 141 F CA -0.718 57.259 58.000 -0.039 0.000 1.149 141 F CB 1.135 40.105 39.000 -0.049 0.000 1.160 141 F HN -0.100 nan 8.300 nan 0.000 0.501 142 K N 1.361 121.862 120.400 0.168 0.000 2.209 142 K HA -0.140 4.180 4.320 0.000 0.000 0.204 142 K C 1.384 178.036 176.600 0.086 0.000 1.048 142 K CA 1.278 57.615 56.287 0.083 0.000 0.940 142 K CB -0.131 32.404 32.500 0.058 0.000 0.729 142 K HN 0.592 nan 8.250 nan 0.000 0.451 143 D N -0.584 119.880 120.400 0.108 0.000 2.340 143 D HA -0.083 4.557 4.640 0.000 0.000 0.217 143 D C -0.040 176.338 176.300 0.129 0.000 1.081 143 D CA -0.101 53.957 54.000 0.098 0.000 0.842 143 D CB -0.252 40.600 40.800 0.086 0.000 0.934 143 D HN 0.137 nan 8.370 nan 0.000 0.511 144 Q N 1.292 121.172 119.800 0.134 0.000 2.281 144 Q HA 0.045 4.385 4.340 0.000 0.000 0.267 144 Q C -0.507 175.566 176.000 0.122 0.000 1.053 144 Q CA -0.341 55.542 55.803 0.132 0.000 0.905 144 Q CB 0.600 29.439 28.738 0.170 0.000 1.195 144 Q HN -0.035 nan 8.270 nan 0.000 0.398 145 E N 3.941 124.212 120.200 0.119 0.000 2.376 145 E HA 0.058 4.409 4.350 0.000 0.000 0.266 145 E C -0.841 175.812 176.600 0.088 0.000 1.009 145 E CA -0.042 56.413 56.400 0.091 0.000 0.902 145 E CB 0.459 30.207 29.700 0.079 0.000 0.972 145 E HN 0.457 nan 8.360 nan 0.000 0.439 146 I N 6.419 127.037 120.570 0.079 0.000 2.330 146 I HA 0.267 4.437 4.170 0.000 0.000 0.289 146 I C -0.032 176.107 176.117 0.037 0.000 1.001 146 I CA -0.572 60.776 61.300 0.080 0.000 1.193 146 I CB 0.735 38.805 38.000 0.116 0.000 1.345 146 I HN 0.554 nan 8.210 nan 0.000 0.461 147 I N 6.645 127.225 120.570 0.015 0.000 2.307 147 I HA 0.317 4.487 4.170 0.000 0.000 0.289 147 I C 0.447 176.539 176.117 -0.040 0.000 1.021 147 I CA -0.663 60.630 61.300 -0.012 0.000 1.224 147 I CB 0.722 38.716 38.000 -0.010 0.000 1.376 147 I HN 0.382 nan 8.210 nan 0.000 0.470 148 R N 7.039 127.508 120.500 -0.053 0.000 2.298 148 R HA 0.621 4.961 4.340 0.000 0.000 0.310 148 R C -0.954 175.292 176.300 -0.091 0.000 1.068 148 R CA -0.318 55.730 56.100 -0.086 0.000 0.957 148 R CB 0.836 31.091 30.300 -0.075 0.000 1.003 148 R HN 0.522 nan 8.270 nan 0.000 0.454 149 L N 1.631 122.782 121.223 -0.120 0.000 2.370 149 L HA 0.325 4.665 4.340 0.000 0.000 0.266 149 L C -0.641 176.150 176.870 -0.131 0.000 1.002 149 L CA -1.093 53.689 54.840 -0.097 0.000 0.818 149 L CB 2.272 44.291 42.059 -0.066 0.000 1.325 149 L HN 0.504 nan 8.230 nan 0.000 0.418 150 D N 3.044 123.395 120.400 -0.081 0.000 2.359 150 D HA 0.267 4.907 4.640 0.000 0.000 0.230 150 D C -1.898 174.366 176.300 -0.061 0.000 1.118 150 D CA -1.912 52.048 54.000 -0.066 0.000 0.844 150 D CB 1.995 42.781 40.800 -0.022 0.000 1.059 150 D HN 0.158 nan 8.370 nan 0.000 0.493 151 P HA 0.061 nan 4.420 nan 0.000 0.223 151 P C 1.289 178.576 177.300 -0.023 0.000 1.151 151 P CA 0.469 63.502 63.100 -0.112 0.000 0.787 151 P CB 0.342 31.796 31.700 -0.409 0.000 0.788 152 G N -0.641 108.155 108.800 -0.007 0.000 2.471 152 G HA2 -0.066 3.894 3.960 0.000 0.000 0.219 152 G HA3 -0.066 3.894 3.960 0.000 0.000 0.219 152 G C 0.573 175.467 174.900 -0.010 0.000 1.125 152 G CA 0.218 45.320 45.100 0.002 0.000 0.775 152 G HN 0.216 nan 8.290 nan 0.000 0.548 153 L N 0.336 121.553 121.223 -0.011 0.000 2.456 153 L HA 0.558 4.898 4.340 0.000 0.000 0.257 153 L C 1.021 177.865 176.870 -0.042 0.000 1.162 153 L CA -0.955 53.877 54.840 -0.014 0.000 0.808 153 L CB 0.929 42.994 42.059 0.009 0.000 1.136 153 L HN 0.094 nan 8.230 nan 0.000 0.466 154 A N 1.203 123.970 122.820 -0.088 0.000 2.425 154 A HA 0.506 4.826 4.320 0.000 0.000 0.242 154 A C -0.284 177.211 177.584 -0.148 0.000 1.077 154 A CA -0.180 51.679 52.037 -0.296 0.000 0.781 154 A CB -0.267 18.404 19.000 -0.548 0.000 1.020 154 A HN 0.533 nan 8.150 nan 0.000 0.494 159 N N 1.051 119.571 118.700 -0.299 0.000 2.452 159 N HA 0.151 4.891 4.740 0.000 0.000 0.266 159 N C 0.956 176.277 175.510 -0.316 0.000 1.175 159 N CA -0.081 52.738 53.050 -0.386 0.000 0.945 159 N CB 0.525 38.742 38.487 -0.451 0.000 1.063 159 N HN 0.442 nan 8.380 nan 0.000 0.472 160 H N 2.906 121.921 119.070 -0.092 0.000 2.363 160 H HA -0.065 4.491 4.556 0.000 0.000 0.301 160 H C 1.224 176.512 175.328 -0.066 0.000 1.074 160 H CA 1.116 57.128 56.048 -0.060 0.000 1.354 160 H CB 0.225 29.972 29.762 -0.026 0.000 1.397 160 H HN 0.673 nan 8.280 nan 0.000 0.516 161 Q N 0.098 119.919 119.800 0.034 0.000 2.061 161 Q HA -0.138 4.203 4.340 0.000 0.000 0.204 161 Q C 2.431 178.394 176.000 -0.063 0.000 0.984 161 Q CA 2.575 58.389 55.803 0.018 0.000 0.846 161 Q CB 0.035 28.835 28.738 0.103 0.000 0.902 161 Q HN 0.621 nan 8.270 nan 0.000 0.421 162 T N -3.023 111.388 114.554 -0.238 0.000 2.904 162 T HA -0.061 4.289 4.350 0.000 0.000 0.267 162 T C 1.904 176.531 174.700 -0.121 0.000 1.059 162 T CA 1.430 63.388 62.100 -0.237 0.000 1.137 162 T CB -0.493 68.094 68.868 -0.469 0.000 0.879 162 T HN 0.100 nan 8.240 nan 0.000 0.467 163 T N 1.880 116.373 114.554 -0.102 0.000 2.684 163 T HA -0.148 4.202 4.350 0.000 0.000 0.267 163 T C 2.009 176.703 174.700 -0.010 0.000 1.036 163 T CA 1.690 63.764 62.100 -0.044 0.000 1.148 163 T CB -0.451 68.411 68.868 -0.009 0.000 0.863 163 T HN 0.560 nan 8.240 nan 0.000 0.436 164 Q N 0.278 120.083 119.800 0.008 0.000 2.084 164 Q HA -0.079 4.262 4.340 0.000 0.000 0.202 164 Q C 2.311 178.324 176.000 0.021 0.000 0.978 164 Q CA 1.177 56.993 55.803 0.021 0.000 0.844 164 Q CB -0.272 28.486 28.738 0.033 0.000 0.898 164 Q HN 0.504 nan 8.270 nan 0.000 0.426 165 L N 0.072 121.308 121.223 0.022 0.000 2.017 165 L HA -0.180 4.160 4.340 0.000 0.000 0.208 165 L C 2.642 179.528 176.870 0.026 0.000 1.073 165 L CA 1.101 55.962 54.840 0.034 0.000 0.745 165 L CB -0.798 41.294 42.059 0.055 0.000 0.894 165 L HN 0.295 nan 8.230 nan 0.000 0.432 166 A N -0.222 122.605 122.820 0.012 0.000 1.883 166 A HA -0.231 4.089 4.320 0.000 0.000 0.217 166 A C 2.327 179.915 177.584 0.007 0.000 1.186 166 A CA 1.690 53.733 52.037 0.009 0.000 0.624 166 A CB -0.426 18.569 19.000 -0.008 0.000 0.822 166 A HN 0.281 nan 8.150 nan 0.000 0.444 167 M N -0.429 119.175 119.600 0.007 0.000 2.108 167 M HA -0.086 4.394 4.480 0.000 0.000 0.261 167 M C 2.162 178.471 176.300 0.016 0.000 1.066 167 M CA 1.275 56.581 55.300 0.011 0.000 1.107 167 M CB -1.401 31.209 32.600 0.017 0.000 1.356 167 M HN 0.412 nan 8.290 nan 0.000 0.406 168 L N -0.898 120.336 121.223 0.020 0.000 2.083 168 L HA -0.131 4.209 4.340 0.000 0.000 0.209 168 L C 2.605 179.483 176.870 0.014 0.000 1.083 168 L CA 1.270 56.123 54.840 0.021 0.000 0.752 168 L CB -1.308 40.767 42.059 0.026 0.000 0.899 168 L HN 0.376 nan 8.230 nan 0.000 0.433 169 G N 0.330 109.137 108.800 0.011 0.000 2.418 169 G HA2 -0.209 3.752 3.960 0.000 0.000 0.217 169 G HA3 -0.209 3.752 3.960 0.000 0.000 0.217 169 G C 1.581 176.479 174.900 -0.004 0.000 1.158 169 G CA 0.652 45.754 45.100 0.003 0.000 0.771 169 G HN 0.293 nan 8.290 nan 0.000 0.545 170 I N 0.436 121.004 120.570 -0.003 0.000 2.252 170 I HA -0.087 4.083 4.170 0.000 0.000 0.245 170 I C 2.618 178.728 176.117 -0.011 0.000 1.102 170 I CA 1.399 62.694 61.300 -0.009 0.000 1.385 170 I CB -0.160 37.835 38.000 -0.007 0.000 1.064 170 I HN 0.204 nan 8.210 nan 0.000 0.414 171 E N 1.579 121.776 120.200 -0.005 0.000 2.118 171 E HA -0.272 4.078 4.350 0.000 0.000 0.195 171 E C 2.261 178.852 176.600 -0.015 0.000 0.992 171 E CA 1.471 57.865 56.400 -0.010 0.000 0.804 171 E CB -0.169 29.538 29.700 0.011 0.000 0.741 171 E HN 0.265 nan 8.360 nan 0.000 0.458 172 R N -0.395 120.100 120.500 -0.008 0.000 2.066 172 R HA -0.026 4.315 4.340 0.000 0.000 0.232 172 R C 2.146 178.436 176.300 -0.017 0.000 1.131 172 R CA 1.364 57.457 56.100 -0.011 0.000 0.955 172 R CB -0.379 29.917 30.300 -0.005 0.000 0.851 172 R HN 0.246 nan 8.270 nan 0.000 0.432 173 A N 0.547 123.356 122.820 -0.017 0.000 1.968 173 A HA -0.035 4.286 4.320 0.000 0.000 0.217 173 A C 1.410 178.982 177.584 -0.021 0.000 1.169 173 A CA 0.524 52.549 52.037 -0.019 0.000 0.638 173 A CB -0.128 18.861 19.000 -0.018 0.000 0.812 173 A HN 0.350 nan 8.150 nan 0.000 0.446 174 M N 1.627 121.212 119.600 -0.025 0.000 3.596 174 M HA 0.163 4.643 4.480 0.000 0.000 0.219 174 M C 0.904 177.182 176.300 -0.037 0.000 1.471 174 M CA -0.225 55.057 55.300 -0.030 0.000 1.644 174 M CB 0.128 32.708 32.600 -0.034 0.000 1.083 174 M HN 0.254 nan 8.290 nan 0.000 0.579 175 V N -0.448 119.447 119.914 -0.031 0.000 3.129 175 V HA 0.160 4.280 4.120 0.000 0.000 0.259 175 V C 0.536 176.611 176.094 -0.032 0.000 1.116 175 V CA 0.792 63.072 62.300 -0.033 0.000 1.127 175 V CB -1.289 30.517 31.823 -0.027 0.000 0.742 175 V HN 0.652 nan 8.190 nan 0.000 0.474 176 K N -0.854 119.529 120.400 -0.028 0.000 2.522 176 K HA 0.622 4.942 4.320 0.000 0.000 0.275 176 K C -3.419 173.166 176.600 -0.025 0.000 1.006 176 K CA -2.167 54.105 56.287 -0.026 0.000 0.890 176 K CB 1.236 33.724 32.500 -0.020 0.000 1.475 176 K HN -0.148 nan 8.250 nan 0.000 0.441 177 P HA 0.072 nan 4.420 nan 0.000 0.262 177 P C -1.064 176.231 177.300 -0.008 0.000 1.199 177 P CA 0.198 63.283 63.100 -0.025 0.000 0.763 177 P CB 0.299 31.982 31.700 -0.027 0.000 0.790 178 L N 2.446 123.669 121.223 0.000 0.000 2.342 178 L HA 0.516 4.856 4.340 0.000 0.000 0.271 178 L C 0.723 177.622 176.870 0.048 0.000 1.008 178 L CA -0.899 53.955 54.840 0.023 0.000 0.818 178 L CB 1.976 44.048 42.059 0.023 0.000 1.296 178 L HN 0.254 nan 8.230 nan 0.000 0.427 179 T N -0.387 114.220 114.554 0.087 0.000 2.832 179 T HA 0.555 4.905 4.350 0.000 0.000 0.296 179 T C -0.291 174.542 174.700 0.222 0.000 0.968 179 T CA -0.597 61.599 62.100 0.160 0.000 1.107 179 T CB 1.125 70.097 68.868 0.174 0.000 0.916 179 T HN 0.232 nan 8.240 nan 0.000 0.517 180 V N 2.136 122.158 119.914 0.179 0.000 2.604 180 V HA 0.768 4.888 4.120 0.000 0.000 0.305 180 V C 0.115 176.069 176.094 -0.234 0.000 1.043 180 V CA -1.165 61.144 62.300 0.015 0.000 0.888 180 V CB 1.658 33.474 31.823 -0.013 0.000 0.995 180 V HN 1.279 nan 8.190 nan 0.000 0.429 181 A N 2.509 124.991 122.820 -0.563 0.000 2.303 181 A HA 0.705 5.026 4.320 0.000 0.000 0.320 181 A C -0.835 176.533 177.584 -0.361 0.000 1.192 181 A CA -0.419 51.167 52.037 -0.751 0.000 0.821 181 A CB 0.964 19.149 19.000 -1.358 0.000 1.188 181 A HN 0.800 nan 8.150 nan 0.000 0.492 182 D N 2.738 122.985 120.400 -0.254 0.000 2.427 182 D HA 0.429 5.069 4.640 0.000 0.000 0.226 182 D C -0.771 175.425 176.300 -0.174 0.000 1.076 182 D CA 0.012 53.910 54.000 -0.169 0.000 0.849 182 D CB 1.167 41.892 40.800 -0.124 0.000 1.052 182 D HN 0.165 nan 8.370 nan 0.000 0.515 183 V N 3.359 123.176 119.914 -0.161 0.000 2.439 183 V HA 0.598 4.718 4.120 0.000 0.000 0.282 183 V C 1.288 177.284 176.094 -0.162 0.000 1.039 183 V CA -0.049 62.155 62.300 -0.161 0.000 0.913 183 V CB 1.113 32.847 31.823 -0.147 0.000 0.983 183 V HN 0.876 nan 8.190 nan 0.000 0.460 184 G N 3.329 112.024 108.800 -0.175 0.000 2.289 184 G HA2 -0.274 3.686 3.960 0.000 0.000 0.280 184 G HA3 -0.274 3.686 3.960 0.000 0.000 0.280 184 G C 0.795 175.542 174.900 -0.255 0.000 1.089 184 G CA 0.521 45.493 45.100 -0.213 0.000 0.939 184 G HN 0.871 nan 8.290 nan 0.000 0.499 185 T N -0.797 113.618 114.554 -0.232 0.000 2.849 185 T HA 0.232 4.582 4.350 0.000 0.000 0.270 185 T C 2.695 177.232 174.700 -0.273 0.000 1.066 185 T CA 2.756 64.730 62.100 -0.209 0.000 1.130 185 T CB -0.575 68.201 68.868 -0.154 0.000 0.864 185 T HN 2.353 nan 8.240 nan 0.000 0.481 186 G N 0.550 109.063 108.800 -0.478 0.000 2.686 186 G HA2 -0.419 3.541 3.960 0.000 0.000 0.329 186 G HA3 -0.419 3.541 3.960 0.000 0.000 0.329 186 G C 1.399 176.148 174.900 -0.252 0.000 1.187 186 G CA 1.717 46.332 45.100 -0.808 0.000 0.965 186 G HN 1.169 nan 8.290 nan 0.000 0.549 187 S N 0.985 116.666 115.700 -0.033 0.000 2.489 187 S HA 0.366 4.836 4.470 0.000 0.000 0.228 187 S C 2.400 176.995 174.600 -0.009 0.000 0.995 187 S CA 1.523 59.764 58.200 0.068 0.000 0.934 187 S CB 0.153 63.403 63.200 0.083 0.000 0.771 187 S HN 2.827 nan 8.310 nan 0.000 0.522 188 G N 0.883 109.647 108.800 -0.059 0.000 2.175 188 G HA2 -0.289 3.671 3.960 0.000 0.000 0.244 188 G HA3 -0.289 3.671 3.960 0.000 0.000 0.244 188 G C 0.528 175.395 174.900 -0.055 0.000 0.982 188 G CA 0.270 45.331 45.100 -0.065 0.000 0.641 188 G HN 0.607 nan 8.290 nan 0.000 0.527 189 I N 0.900 121.443 120.570 -0.044 0.000 2.118 189 I HA -0.149 4.021 4.170 0.000 0.000 0.241 189 I C 2.565 178.663 176.117 -0.031 0.000 1.070 189 I CA 2.455 63.736 61.300 -0.031 0.000 1.327 189 I CB -0.249 37.740 38.000 -0.018 0.000 1.034 189 I HN 0.379 nan 8.210 nan 0.000 0.405 190 L N -0.003 121.195 121.223 -0.042 0.000 2.109 190 L HA -0.097 4.244 4.340 0.000 0.000 0.207 190 L C 2.672 179.523 176.870 -0.031 0.000 1.086 190 L CA 1.102 55.921 54.840 -0.036 0.000 0.760 190 L CB -1.071 40.959 42.059 -0.047 0.000 0.910 190 L HN 0.330 nan 8.230 nan 0.000 0.437 191 A N 0.640 123.434 122.820 -0.044 0.000 1.902 191 A HA -0.181 4.139 4.320 0.000 0.000 0.217 191 A C 2.221 179.804 177.584 -0.002 0.000 1.181 191 A CA 1.557 53.575 52.037 -0.032 0.000 0.623 191 A CB -0.622 18.346 19.000 -0.053 0.000 0.818 191 A HN 0.330 nan 8.150 nan 0.000 0.443 192 I N -0.307 120.250 120.570 -0.022 0.000 2.179 192 I HA -0.266 3.904 4.170 0.000 0.000 0.242 192 I C 2.972 179.108 176.117 0.032 0.000 1.088 192 I CA 1.075 62.365 61.300 -0.017 0.000 1.357 192 I CB -0.312 37.658 38.000 -0.049 0.000 1.051 192 I HN 0.349 nan 8.210 nan 0.000 0.409 193 A N 0.678 123.508 122.820 0.016 0.000 1.902 193 A HA -0.169 4.151 4.320 0.000 0.000 0.217 193 A C 2.542 180.144 177.584 0.030 0.000 1.181 193 A CA 1.848 53.899 52.037 0.023 0.000 0.623 193 A CB -0.896 18.111 19.000 0.011 0.000 0.818 193 A HN 0.429 nan 8.150 nan 0.000 0.443 194 A N -1.183 121.653 122.820 0.025 0.000 1.908 194 A HA -0.248 4.072 4.320 0.000 0.000 0.218 194 A C 2.161 179.766 177.584 0.035 0.000 1.181 194 A CA 1.838 53.886 52.037 0.019 0.000 0.627 194 A CB -0.981 18.024 19.000 0.009 0.000 0.818 194 A HN 0.749 nan 8.150 nan 0.000 0.445 195 H N 0.171 119.228 119.070 -0.022 0.000 2.321 195 H HA -0.075 4.481 4.556 0.000 0.000 0.300 195 H C 1.870 177.189 175.328 -0.016 0.000 1.087 195 H CA 2.077 58.115 56.048 -0.017 0.000 1.319 195 H CB -0.080 29.668 29.762 -0.024 0.000 1.379 195 H HN 0.490 nan 8.280 nan 0.000 0.501 196 K N 0.206 120.684 120.400 0.131 0.000 2.148 196 K HA -0.037 4.283 4.320 0.000 0.000 0.204 196 K C 2.227 178.822 176.600 -0.008 0.000 1.050 196 K CA 0.770 57.101 56.287 0.072 0.000 0.942 196 K CB 0.080 32.625 32.500 0.075 0.000 0.724 196 K HN 0.252 nan 8.250 nan 0.000 0.446 197 L N -0.156 121.056 121.223 -0.020 0.000 2.610 197 L HA 0.060 4.400 4.340 0.000 0.000 0.232 197 L C 0.746 177.576 176.870 -0.068 0.000 1.149 197 L CA 0.319 55.132 54.840 -0.045 0.000 0.872 197 L CB -0.011 42.027 42.059 -0.035 0.000 0.992 197 L HN 0.459 nan 8.230 nan 0.000 0.447 198 G N -0.124 108.618 108.800 -0.098 0.000 2.141 198 G HA2 -0.171 3.789 3.960 0.000 0.000 0.195 198 G HA3 -0.171 3.789 3.960 0.000 0.000 0.195 198 G C 0.324 175.159 174.900 -0.108 0.000 1.012 198 G CA -0.207 44.824 45.100 -0.116 0.000 0.696 198 G HN 0.441 nan 8.290 nan 0.000 0.508 199 A N -0.103 122.651 122.820 -0.110 0.000 2.520 199 A HA 0.561 4.881 4.320 0.000 0.000 0.235 199 A C 1.419 178.962 177.584 -0.069 0.000 1.065 199 A CA 1.365 53.364 52.037 -0.063 0.000 0.764 199 A CB 0.337 19.320 19.000 -0.027 0.000 1.002 199 A HN 0.555 nan 8.150 nan 0.000 0.502 200 K N 0.082 120.470 120.400 -0.020 0.000 2.217 200 K HA -0.023 4.297 4.320 0.000 0.000 0.202 200 K C 0.213 176.825 176.600 0.019 0.000 1.051 200 K CA 1.344 57.627 56.287 -0.006 0.000 0.952 200 K CB -0.100 32.406 32.500 0.010 0.000 0.736 200 K HN 0.962 nan 8.250 nan 0.000 0.453 201 S N -1.703 114.027 115.700 0.049 0.000 2.578 201 S HA 0.400 4.870 4.470 0.000 0.000 0.272 201 S C -1.221 173.443 174.600 0.107 0.000 1.145 201 S CA -1.190 57.063 58.200 0.088 0.000 0.835 201 S CB 2.053 65.318 63.200 0.108 0.000 1.104 201 S HN -0.164 nan 8.310 nan 0.000 0.458 202 V N 1.893 121.876 119.914 0.115 0.000 2.569 202 V HA 0.662 4.782 4.120 0.000 0.000 0.301 202 V C -1.123 175.005 176.094 0.057 0.000 1.044 202 V CA -0.560 61.785 62.300 0.075 0.000 0.874 202 V CB 1.360 33.230 31.823 0.078 0.000 1.002 202 V HN 0.959 nan 8.190 nan 0.000 0.424 203 L N 4.640 125.866 121.223 0.005 0.000 2.296 203 L HA 0.950 5.290 4.340 0.000 0.000 0.286 203 L C 0.121 176.926 176.870 -0.108 0.000 1.023 203 L CA -0.168 54.658 54.840 -0.023 0.000 0.812 203 L CB 1.383 43.453 42.059 0.018 0.000 1.223 203 L HN 0.791 nan 8.230 nan 0.000 0.421 204 A N 3.051 125.825 122.820 -0.076 0.000 2.303 204 A HA 0.762 5.082 4.320 0.000 0.000 0.320 204 A C -0.257 177.272 177.584 -0.093 0.000 1.192 204 A CA -0.030 51.948 52.037 -0.099 0.000 0.821 204 A CB 0.844 19.796 19.000 -0.081 0.000 1.188 204 A HN 0.793 nan 8.150 nan 0.000 0.492 205 T N -0.495 113.988 114.554 -0.119 0.000 2.885 205 T HA 0.786 5.136 4.350 0.000 0.000 0.285 205 T C -1.025 173.602 174.700 -0.122 0.000 1.019 205 T CA -0.522 61.516 62.100 -0.104 0.000 1.010 205 T CB 1.996 70.800 68.868 -0.107 0.000 1.022 205 T HN 0.581 nan 8.240 nan 0.000 0.466 206 D N 0.041 120.380 120.400 -0.102 0.000 2.671 206 D HA 0.236 4.876 4.640 0.000 0.000 0.273 206 D C 0.904 177.162 176.300 -0.071 0.000 1.264 206 D CA -0.591 53.337 54.000 -0.120 0.000 0.788 206 D CB 1.666 42.360 40.800 -0.177 0.000 1.324 206 D HN 0.692 nan 8.370 nan 0.000 0.424 207 I N -1.017 119.516 120.570 -0.061 0.000 3.226 207 I HA 0.158 4.328 4.170 0.000 0.000 0.277 207 I C 0.860 176.981 176.117 0.006 0.000 1.243 207 I CA 0.045 61.331 61.300 -0.023 0.000 1.459 207 I CB -0.026 37.964 38.000 -0.017 0.000 1.093 207 I HN 0.164 nan 8.210 nan 0.000 0.453 208 S N 0.351 116.066 115.700 0.025 0.000 2.549 208 S HA 0.313 4.783 4.470 0.000 0.000 0.297 208 S C 0.375 175.011 174.600 0.061 0.000 1.115 208 S CA -0.662 57.578 58.200 0.067 0.000 1.059 208 S CB 1.861 65.150 63.200 0.150 0.000 1.046 208 S HN 0.091 nan 8.310 nan 0.000 0.506 209 D N 1.495 121.927 120.400 0.053 0.000 2.149 209 D HA -0.133 4.507 4.640 0.000 0.000 0.198 209 D C 1.904 178.242 176.300 0.062 0.000 0.990 209 D CA 1.546 55.573 54.000 0.044 0.000 0.839 209 D CB -0.006 40.814 40.800 0.032 0.000 0.948 209 D HN 0.845 nan 8.370 nan 0.000 0.460 210 E N 0.438 120.693 120.200 0.092 0.000 2.216 210 E HA -0.076 4.274 4.350 0.000 0.000 0.192 210 E C 1.962 178.677 176.600 0.191 0.000 0.988 210 E CA 0.429 56.893 56.400 0.106 0.000 0.834 210 E CB -0.498 29.237 29.700 0.058 0.000 0.772 210 E HN 0.096 nan 8.360 nan 0.000 0.479 211 S N 0.505 116.365 115.700 0.266 0.000 2.368 211 S HA -0.094 4.377 4.470 0.000 0.000 0.224 211 S C 1.997 176.634 174.600 0.061 0.000 1.029 211 S CA 0.904 59.213 58.200 0.181 0.000 0.988 211 S CB -0.098 63.078 63.200 -0.040 0.000 0.838 211 S HN 0.077 nan 8.310 nan 0.000 0.462 212 M N 1.216 120.840 119.600 0.039 0.000 2.108 212 M HA -0.084 4.397 4.480 0.000 0.000 0.261 212 M C 2.285 178.599 176.300 0.024 0.000 1.066 212 M CA 1.714 57.025 55.300 0.017 0.000 1.107 212 M CB -2.230 30.379 32.600 0.015 0.000 1.356 212 M HN 0.358 nan 8.290 nan 0.000 0.406 213 T N 1.142 115.719 114.554 0.039 0.000 2.674 213 T HA -0.046 4.305 4.350 0.000 0.000 0.265 213 T C 1.954 176.673 174.700 0.033 0.000 1.039 213 T CA 1.716 63.836 62.100 0.033 0.000 1.150 213 T CB -0.377 68.511 68.868 0.034 0.000 0.864 213 T HN 0.489 nan 8.240 nan 0.000 0.427 214 A N 1.555 124.409 122.820 0.057 0.000 1.877 214 A HA 0.133 4.453 4.320 0.000 0.000 0.216 214 A C 2.661 180.258 177.584 0.021 0.000 1.186 214 A CA 1.942 54.012 52.037 0.056 0.000 0.620 214 A CB -1.215 17.860 19.000 0.126 0.000 0.822 214 A HN 0.505 nan 8.150 nan 0.000 0.443 215 A N -0.446 122.381 122.820 0.010 0.000 1.883 215 A HA -0.217 4.103 4.320 0.000 0.000 0.217 215 A C 2.063 179.621 177.584 -0.043 0.000 1.186 215 A CA 1.933 53.953 52.037 -0.027 0.000 0.624 215 A CB -0.609 18.367 19.000 -0.041 0.000 0.822 215 A HN 0.682 nan 8.150 nan 0.000 0.444 216 E N -0.283 119.900 120.200 -0.027 0.000 2.051 216 E HA -0.218 4.133 4.350 0.000 0.000 0.192 216 E C 1.980 178.553 176.600 -0.044 0.000 0.991 216 E CA 1.401 57.781 56.400 -0.032 0.000 0.799 216 E CB -0.134 29.566 29.700 -0.000 0.000 0.748 216 E HN 0.745 nan 8.360 nan 0.000 0.449 217 E N 0.042 120.229 120.200 -0.022 0.000 2.072 217 E HA -0.145 4.205 4.350 0.000 0.000 0.191 217 E C 2.032 178.602 176.600 -0.049 0.000 0.985 217 E CA 0.707 57.095 56.400 -0.020 0.000 0.801 217 E CB -0.069 29.631 29.700 0.001 0.000 0.750 217 E HN 0.256 nan 8.360 nan 0.000 0.452 218 N N 1.088 119.759 118.700 -0.050 0.000 2.120 218 N HA -0.132 4.608 4.740 0.000 0.000 0.188 218 N C 1.789 177.233 175.510 -0.111 0.000 1.024 218 N CA 1.229 54.239 53.050 -0.066 0.000 0.852 218 N CB -0.350 38.108 38.487 -0.047 0.000 1.003 218 N HN 0.118 nan 8.380 nan 0.000 0.424 219 A N 1.196 123.932 122.820 -0.140 0.000 1.883 219 A HA -0.064 4.256 4.320 0.000 0.000 0.217 219 A C 2.399 179.777 177.584 -0.342 0.000 1.186 219 A CA 2.194 54.094 52.037 -0.227 0.000 0.624 219 A CB -0.967 17.890 19.000 -0.239 0.000 0.822 219 A HN 0.326 nan 8.150 nan 0.000 0.444 220 A N -0.398 122.214 122.820 -0.347 0.000 1.933 220 A HA -0.062 4.258 4.320 0.000 0.000 0.218 220 A C 2.120 179.569 177.584 -0.225 0.000 1.175 220 A CA 1.509 53.278 52.037 -0.447 0.000 0.628 220 A CB -0.653 18.274 19.000 -0.121 0.000 0.814 220 A HN 0.491 nan 8.150 nan 0.000 0.444 221 L N -0.198 120.949 121.223 -0.126 0.000 2.261 221 L HA -0.159 4.181 4.340 0.000 0.000 0.216 221 L C 1.262 178.084 176.870 -0.079 0.000 1.114 221 L CA 0.928 55.726 54.840 -0.070 0.000 0.777 221 L CB -0.376 41.648 42.059 -0.058 0.000 0.910 221 L HN 0.429 nan 8.230 nan 0.000 0.440 222 N N -0.190 118.431 118.700 -0.131 0.000 2.235 222 N HA 0.094 4.834 4.740 0.000 0.000 0.209 222 N C 1.079 176.513 175.510 -0.126 0.000 1.122 222 N CA 0.850 53.837 53.050 -0.105 0.000 0.845 222 N CB 1.075 39.504 38.487 -0.096 0.000 1.004 222 N HN 0.327 nan 8.380 nan 0.000 0.499 223 G N 1.489 110.175 108.800 -0.191 0.000 2.176 223 G HA2 -0.262 3.698 3.960 0.000 0.000 0.252 223 G HA3 -0.262 3.698 3.960 0.000 0.000 0.252 223 G C -0.113 174.607 174.900 -0.299 0.000 1.024 223 G CA -0.087 44.927 45.100 -0.142 0.000 0.755 223 G HN 0.330 nan 8.290 nan 0.000 0.507 224 I N -0.555 119.648 120.570 -0.611 0.000 2.389 224 I HA 0.497 4.667 4.170 0.000 0.000 0.288 224 I C 0.513 176.178 176.117 -0.753 0.000 0.999 224 I CA -1.054 59.913 61.300 -0.555 0.000 1.129 224 I CB 1.365 39.030 38.000 -0.559 0.000 1.288 224 I HN 0.056 nan 8.210 nan 0.000 0.444 225 Y N 2.117 122.350 120.300 -0.112 0.000 2.527 225 Y HA 0.073 4.623 4.550 0.000 0.000 0.247 225 Y C 1.072 176.945 175.900 -0.046 0.000 1.138 225 Y CA -0.557 57.506 58.100 -0.061 0.000 1.228 225 Y CB 0.288 38.730 38.460 -0.029 0.000 1.252 225 Y HN 0.594 nan 8.280 nan 0.000 0.531 226 D N -0.248 120.170 120.400 0.031 0.000 2.462 226 D HA 0.127 4.767 4.640 0.000 0.000 0.221 226 D C 0.017 176.337 176.300 0.034 0.000 1.173 226 D CA 0.076 54.112 54.000 0.060 0.000 0.831 226 D CB -0.410 40.461 40.800 0.119 0.000 1.001 226 D HN 0.197 nan 8.370 nan 0.000 0.499 227 I N 1.449 121.994 120.570 -0.041 0.000 2.452 227 I HA 0.261 4.431 4.170 0.000 0.000 0.287 227 I C 0.712 176.834 176.117 0.008 0.000 1.079 227 I CA -0.619 60.672 61.300 -0.015 0.000 1.387 227 I CB 1.037 38.993 38.000 -0.073 0.000 1.404 227 I HN 0.031 nan 8.210 nan 0.000 0.522 228 A N 8.207 131.047 122.820 0.034 0.000 2.401 228 A HA 0.645 4.965 4.320 0.000 0.000 0.259 228 A C -0.446 177.147 177.584 0.015 0.000 1.103 228 A CA -0.196 51.862 52.037 0.036 0.000 0.789 228 A CB 0.268 19.304 19.000 0.061 0.000 1.035 228 A HN 0.700 nan 8.150 nan 0.000 0.491 229 L N 1.673 122.904 121.223 0.012 0.000 2.365 229 L HA 0.590 4.930 4.340 0.000 0.000 0.273 229 L C -0.078 176.795 176.870 0.004 0.000 1.000 229 L CA -0.327 54.511 54.840 -0.003 0.000 0.819 229 L CB 1.937 43.992 42.059 -0.007 0.000 1.284 229 L HN 0.866 nan 8.230 nan 0.000 0.418 230 Q N 2.994 122.790 119.800 -0.007 0.000 2.285 230 Q HA 0.273 4.613 4.340 0.000 0.000 0.269 230 Q C -1.196 174.796 176.000 -0.014 0.000 1.030 230 Q CA -0.800 55.003 55.803 -0.000 0.000 0.788 230 Q CB 2.379 31.125 28.738 0.013 0.000 1.266 230 Q HN 0.440 nan 8.270 nan 0.000 0.438 231 K N 2.900 123.297 120.400 -0.006 0.000 2.273 231 K HA 0.300 4.620 4.320 0.000 0.000 0.287 231 K C -1.283 175.312 176.600 -0.009 0.000 1.089 231 K CA 0.448 56.730 56.287 -0.009 0.000 0.909 231 K CB 0.732 33.233 32.500 0.001 0.000 1.123 231 K HN 0.652 nan 8.250 nan 0.000 0.473 232 T N 1.263 115.804 114.554 -0.021 0.000 2.893 232 T HA 0.093 4.443 4.350 0.000 0.000 0.337 232 T C -1.587 173.091 174.700 -0.036 0.000 1.587 232 T CA -0.611 61.477 62.100 -0.020 0.000 1.066 232 T CB 1.515 70.376 68.868 -0.012 0.000 1.414 232 T HN 0.364 nan 8.240 nan 0.000 0.488 233 S N 3.776 119.458 115.700 -0.030 0.000 2.439 233 S HA 0.621 5.091 4.470 0.000 0.000 0.282 233 S C 1.076 175.645 174.600 -0.053 0.000 1.170 233 S CA -0.086 58.090 58.200 -0.040 0.000 1.054 233 S CB -1.146 62.038 63.200 -0.026 0.000 0.956 233 S HN 0.776 nan 8.310 nan 0.000 0.490 234 L N 3.025 124.202 121.223 -0.076 0.000 5.712 234 L HA -0.323 4.017 4.340 0.000 0.000 0.053 234 L C 0.595 177.392 176.870 -0.122 0.000 2.787 234 L CA 1.262 56.044 54.840 -0.097 0.000 1.527 234 L CB -0.972 41.041 42.059 -0.078 0.000 2.908 234 L HN 0.643 nan 8.230 nan 0.000 0.994 235 L N -0.421 120.714 121.223 -0.146 0.000 3.066 235 L HA 0.298 4.638 4.340 0.000 0.000 0.265 235 L C 1.699 178.496 176.870 -0.121 0.000 1.232 235 L CA 0.309 55.000 54.840 -0.248 0.000 1.031 235 L CB 0.704 42.389 42.059 -0.623 0.000 1.379 235 L HN 0.591 nan 8.230 nan 0.000 0.563 236 A N 0.361 123.164 122.820 -0.029 0.000 1.881 236 A HA -0.219 4.101 4.320 0.000 0.000 0.219 236 A C 1.117 178.749 177.584 0.080 0.000 1.215 236 A CA 2.046 54.104 52.037 0.035 0.000 0.648 236 A CB -0.189 18.822 19.000 0.019 0.000 0.832 236 A HN 0.405 nan 8.150 nan 0.000 0.455 237 D N -0.827 119.613 120.400 0.067 0.000 2.891 237 D HA 0.354 4.994 4.640 0.000 0.000 0.312 237 D C -1.016 175.347 176.300 0.106 0.000 1.354 237 D CA -0.076 53.975 54.000 0.085 0.000 0.838 237 D CB 0.736 41.568 40.800 0.054 0.000 1.117 237 D HN 0.067 nan 8.370 nan 0.000 0.473 238 V N 1.484 121.493 119.914 0.158 0.000 2.350 238 V HA 0.095 4.215 4.120 0.000 0.000 0.276 238 V C 0.999 177.269 176.094 0.293 0.000 1.028 238 V CA -0.414 62.010 62.300 0.206 0.000 0.860 238 V CB 2.017 33.944 31.823 0.175 0.000 0.990 238 V HN 0.005 nan 8.190 nan 0.000 0.453 239 D N 3.541 124.046 120.400 0.174 0.000 2.137 239 D HA 0.035 4.675 4.640 0.000 0.000 0.202 239 D C 1.334 177.648 176.300 0.023 0.000 0.970 239 D CA 1.097 55.150 54.000 0.089 0.000 0.837 239 D CB 0.162 40.988 40.800 0.043 0.000 0.981 239 D HN 0.656 nan 8.370 nan 0.000 0.475 240 G N 0.126 108.908 108.800 -0.030 0.000 2.621 240 G HA2 0.354 4.314 3.960 0.000 0.000 0.271 240 G HA3 0.354 4.314 3.960 0.000 0.000 0.271 240 G C -0.020 174.627 174.900 -0.422 0.000 1.236 240 G CA -0.362 44.578 45.100 -0.267 0.000 0.958 240 G HN -0.050 nan 8.290 nan 0.000 0.512 241 K N -1.080 118.985 120.400 -0.558 0.000 2.281 241 K HA 0.596 4.916 4.320 0.000 0.000 0.242 241 K C -1.496 174.664 176.600 -0.734 0.000 0.971 241 K CA -0.402 55.612 56.287 -0.456 0.000 0.834 241 K CB 2.035 34.436 32.500 -0.165 0.000 1.181 241 K HN 0.350 nan 8.250 nan 0.000 0.435 242 F N -0.119 119.875 119.950 0.074 0.000 2.588 242 F HA 0.220 4.747 4.527 0.000 0.000 0.314 242 F C 0.960 176.785 175.800 0.041 0.000 1.069 242 F CA -0.849 57.182 58.000 0.052 0.000 0.931 242 F CB 1.438 40.468 39.000 0.051 0.000 1.260 242 F HN 0.486 nan 8.300 nan 0.000 0.465 243 D N 0.676 121.200 120.400 0.206 0.000 2.234 243 D HA 0.044 4.684 4.640 0.000 0.000 0.205 243 D C -0.106 176.258 176.300 0.107 0.000 0.962 243 D CA 1.326 55.397 54.000 0.118 0.000 0.855 243 D CB 0.528 41.374 40.800 0.076 0.000 0.951 243 D HN 0.157 nan 8.370 nan 0.000 0.500 244 L N 0.814 122.114 121.223 0.128 0.000 2.482 244 L HA 0.379 4.720 4.340 0.000 0.000 0.269 244 L C -1.530 175.352 176.870 0.019 0.000 0.967 244 L CA -0.372 54.501 54.840 0.055 0.000 0.851 244 L CB 1.945 44.019 42.059 0.024 0.000 1.242 244 L HN -0.242 nan 8.230 nan 0.000 0.404 245 I N 5.625 126.191 120.570 -0.007 0.000 2.378 245 I HA 0.551 4.721 4.170 0.000 0.000 0.291 245 I C -0.779 175.315 176.117 -0.037 0.000 0.992 245 I CA -0.884 60.382 61.300 -0.057 0.000 1.154 245 I CB 1.859 39.849 38.000 -0.018 0.000 1.315 245 I HN 0.253 nan 8.210 nan 0.000 0.448 246 V N 5.221 125.106 119.914 -0.047 0.000 2.604 246 V HA 0.822 4.942 4.120 0.000 0.000 0.305 246 V C -0.138 175.961 176.094 0.008 0.000 1.043 246 V CA -0.552 61.746 62.300 -0.002 0.000 0.888 246 V CB 1.735 33.539 31.823 -0.032 0.000 0.995 246 V HN 0.834 nan 8.190 nan 0.000 0.429 247 A N 3.250 126.116 122.820 0.077 0.000 2.497 247 A HA 0.615 4.935 4.320 0.000 0.000 0.280 247 A C -0.784 176.769 177.584 -0.051 0.000 1.065 247 A CA -0.516 51.509 52.037 -0.020 0.000 0.781 247 A CB 0.894 19.851 19.000 -0.072 0.000 1.289 247 A HN 0.669 nan 8.150 nan 0.000 0.415 248 N N 3.041 121.684 118.700 -0.094 0.000 2.949 248 N HA 0.524 5.265 4.740 0.000 0.000 0.243 248 N C -0.520 174.896 175.510 -0.157 0.000 1.113 248 N CA -0.262 52.720 53.050 -0.115 0.000 0.980 248 N CB -0.223 38.196 38.487 -0.113 0.000 1.256 248 N HN 0.717 nan 8.380 nan 0.000 0.508 249 I N -1.570 118.896 120.570 -0.174 0.000 3.095 249 I HA 0.501 4.671 4.170 0.000 0.000 0.310 249 I C -0.540 175.492 176.117 -0.141 0.000 1.196 249 I CA -1.262 59.938 61.300 -0.166 0.000 0.985 249 I CB 1.558 39.448 38.000 -0.183 0.000 1.250 249 I HN -0.129 nan 8.210 nan 0.000 0.446 250 L N 2.217 123.385 121.223 -0.091 0.000 2.467 250 L HA 0.242 4.582 4.340 0.000 0.000 0.270 250 L C 1.745 178.574 176.870 -0.069 0.000 1.205 250 L CA 0.104 54.926 54.840 -0.031 0.000 0.828 250 L CB 0.938 43.001 42.059 0.007 0.000 1.101 250 L HN 0.931 nan 8.230 nan 0.000 0.479 251 A N 1.776 124.579 122.820 -0.028 0.000 1.972 251 A HA -0.155 4.165 4.320 0.000 0.000 0.219 251 A C 2.041 179.584 177.584 -0.069 0.000 1.169 251 A CA 1.506 53.508 52.037 -0.057 0.000 0.635 251 A CB -0.459 18.536 19.000 -0.008 0.000 0.810 251 A HN 0.909 nan 8.150 nan 0.000 0.446 252 E N 0.479 120.651 120.200 -0.046 0.000 2.150 252 E HA -0.166 4.184 4.350 0.000 0.000 0.193 252 E C 1.829 178.393 176.600 -0.060 0.000 0.985 252 E CA 1.416 57.791 56.400 -0.042 0.000 0.814 252 E CB -0.585 29.100 29.700 -0.026 0.000 0.752 252 E HN 0.703 nan 8.360 nan 0.000 0.466 253 I N 1.035 121.556 120.570 -0.082 0.000 2.406 253 I HA -0.177 3.993 4.170 0.000 0.000 0.249 253 I C 2.676 178.701 176.117 -0.153 0.000 1.122 253 I CA 0.563 61.802 61.300 -0.101 0.000 1.431 253 I CB -0.292 37.645 38.000 -0.105 0.000 1.087 253 I HN -0.028 nan 8.210 nan 0.000 0.424 254 L N 0.497 121.582 121.223 -0.229 0.000 2.042 254 L HA -0.238 4.103 4.340 0.000 0.000 0.210 254 L C 2.572 179.320 176.870 -0.203 0.000 1.076 254 L CA 1.448 56.060 54.840 -0.380 0.000 0.749 254 L CB -0.563 41.144 42.059 -0.586 0.000 0.893 254 L HN 0.288 nan 8.230 nan 0.000 0.432 255 L N -0.520 120.640 121.223 -0.106 0.000 2.079 255 L HA -0.252 4.089 4.340 0.000 0.000 0.210 255 L C 2.101 178.963 176.870 -0.014 0.000 1.081 255 L CA 1.092 55.914 54.840 -0.030 0.000 0.752 255 L CB -0.596 41.454 42.059 -0.016 0.000 0.896 255 L HN 0.317 nan 8.230 nan 0.000 0.433 256 D N -0.367 120.012 120.400 -0.035 0.000 2.234 256 D HA -0.116 4.524 4.640 0.000 0.000 0.205 256 D C 2.064 178.356 176.300 -0.012 0.000 0.962 256 D CA 0.778 54.767 54.000 -0.018 0.000 0.855 256 D CB 0.081 40.865 40.800 -0.027 0.000 0.951 256 D HN 0.169 nan 8.370 nan 0.000 0.500 257 L N 0.770 121.966 121.223 -0.045 0.000 2.109 257 L HA 0.010 4.350 4.340 0.000 0.000 0.207 257 L C 2.041 178.943 176.870 0.053 0.000 1.086 257 L CA 0.998 55.823 54.840 -0.025 0.000 0.760 257 L CB -0.382 41.619 42.059 -0.097 0.000 0.910 257 L HN -0.086 nan 8.230 nan 0.000 0.437 258 I N 0.437 121.052 120.570 0.075 0.000 2.113 258 I HA -0.276 3.895 4.170 0.000 0.000 0.242 258 I C -0.453 175.746 176.117 0.136 0.000 1.064 258 I CA 1.703 63.075 61.300 0.120 0.000 1.320 258 I CB -1.494 36.591 38.000 0.141 0.000 1.028 258 I HN 0.277 nan 8.210 nan 0.000 0.406 259 P HA -0.120 nan 4.420 nan 0.000 0.234 259 P C 0.994 178.392 177.300 0.163 0.000 1.167 259 P CA 1.104 64.293 63.100 0.148 0.000 0.763 259 P CB -0.052 31.711 31.700 0.105 0.000 0.835 260 Q N -1.186 118.708 119.800 0.157 0.000 2.408 260 Q HA 0.121 4.462 4.340 0.000 0.000 0.205 260 Q C 1.859 178.042 176.000 0.304 0.000 0.919 260 Q CA 0.329 56.260 55.803 0.213 0.000 0.932 260 Q CB -0.261 28.557 28.738 0.134 0.000 1.058 260 Q HN 0.322 nan 8.270 nan 0.000 0.517 261 L N 0.754 122.114 121.223 0.229 0.000 2.017 261 L HA -0.217 4.123 4.340 0.000 0.000 0.208 261 L C 2.146 179.222 176.870 0.343 0.000 1.073 261 L CA 1.569 56.542 54.840 0.221 0.000 0.745 261 L CB -0.437 41.602 42.059 -0.034 0.000 0.894 261 L HN 0.231 nan 8.230 nan 0.000 0.432 262 D N 0.227 120.869 120.400 0.403 0.000 2.126 262 D HA -0.241 4.400 4.640 0.000 0.000 0.190 262 D C 2.152 178.550 176.300 0.164 0.000 1.001 262 D CA 1.889 56.070 54.000 0.302 0.000 0.841 262 D CB 0.019 40.937 40.800 0.196 0.000 0.949 262 D HN 0.305 nan 8.370 nan 0.000 0.446 263 S N -2.098 113.666 115.700 0.107 0.000 2.555 263 S HA -0.099 4.371 4.470 0.000 0.000 0.230 263 S C 0.916 175.379 174.600 -0.228 0.000 0.978 263 S CA 0.589 58.745 58.200 -0.074 0.000 0.934 263 S CB -0.473 62.637 63.200 -0.149 0.000 0.766 263 S HN 0.448 nan 8.310 nan 0.000 0.533 264 H N -0.433 118.715 119.070 0.131 0.000 2.581 264 H HA 0.558 5.114 4.556 0.000 0.000 0.275 264 H C -0.870 174.579 175.328 0.201 0.000 1.126 264 H CA -0.473 55.677 56.048 0.169 0.000 1.097 264 H CB 0.485 30.407 29.762 0.266 0.000 1.626 264 H HN 0.214 nan 8.280 nan 0.000 0.565 265 L N 1.593 122.949 121.223 0.221 0.000 2.356 265 L HA 0.356 4.697 4.340 0.000 0.000 0.277 265 L C -0.500 176.437 176.870 0.110 0.000 0.996 265 L CA -0.800 54.159 54.840 0.199 0.000 0.822 265 L CB 0.993 43.194 42.059 0.236 0.000 1.256 265 L HN 0.146 nan 8.230 nan 0.000 0.413 266 N N 2.022 120.771 118.700 0.081 0.000 2.267 266 N HA 0.011 4.751 4.740 0.000 0.000 0.226 266 N C -0.416 175.125 175.510 0.051 0.000 1.314 266 N CA -0.133 52.941 53.050 0.040 0.000 0.887 266 N CB 0.410 38.913 38.487 0.026 0.000 1.120 266 N HN 0.657 nan 8.380 nan 0.000 0.440 267 E N -0.064 120.156 120.200 0.033 0.000 2.392 267 E HA 0.047 4.398 4.350 0.000 0.000 0.264 267 E C -0.697 175.923 176.600 0.033 0.000 1.024 267 E CA -0.337 56.087 56.400 0.040 0.000 0.903 267 E CB 0.292 30.013 29.700 0.034 0.000 0.963 267 E HN 0.371 nan 8.360 nan 0.000 0.432 268 D N 0.912 121.329 120.400 0.029 0.000 3.079 268 D HA -0.137 4.503 4.640 0.000 0.000 0.214 268 D C 0.387 176.692 176.300 0.009 0.000 1.145 268 D CA 1.409 55.401 54.000 -0.013 0.000 0.958 268 D CB -1.724 39.061 40.800 -0.025 0.000 1.117 268 D HN 0.700 nan 8.370 nan 0.000 0.416 269 G N 0.012 108.843 108.800 0.050 0.000 2.491 269 G HA2 0.322 4.282 3.960 0.000 0.000 0.242 269 G HA3 0.322 4.282 3.960 0.000 0.000 0.242 269 G C 0.123 175.064 174.900 0.067 0.000 1.266 269 G CA -0.109 45.036 45.100 0.074 0.000 0.844 269 G HN 0.103 nan 8.290 nan 0.000 0.571 270 Q N -0.657 119.168 119.800 0.042 0.000 2.399 270 Q HA 0.648 4.989 4.340 0.000 0.000 0.276 270 Q C -1.043 174.935 176.000 -0.037 0.000 1.098 270 Q CA -0.884 54.921 55.803 0.003 0.000 0.827 270 Q CB 3.065 31.794 28.738 -0.015 0.000 1.386 270 Q HN 0.356 nan 8.270 nan 0.000 0.443 271 V N 1.948 121.790 119.914 -0.119 0.000 2.760 271 V HA 0.515 4.635 4.120 0.000 0.000 0.309 271 V C -1.000 174.945 176.094 -0.247 0.000 1.077 271 V CA -0.598 61.563 62.300 -0.232 0.000 0.910 271 V CB 1.942 33.482 31.823 -0.472 0.000 1.008 271 V HN 0.602 nan 8.190 nan 0.000 0.424 272 I N 4.886 125.364 120.570 -0.153 0.000 2.410 272 I HA 0.508 4.678 4.170 0.000 0.000 0.286 272 I C -1.147 175.038 176.117 0.114 0.000 1.009 272 I CA -0.243 61.017 61.300 -0.067 0.000 1.111 272 I CB 1.447 39.440 38.000 -0.012 0.000 1.262 272 I HN 0.328 nan 8.210 nan 0.000 0.443 273 F N 3.805 123.727 119.950 -0.047 0.000 2.450 273 F HA 0.675 5.202 4.527 0.000 0.000 0.332 273 F C 0.527 176.314 175.800 -0.022 0.000 1.093 273 F CA -1.025 56.949 58.000 -0.044 0.000 1.003 273 F CB 1.962 40.939 39.000 -0.039 0.000 1.151 273 F HN 0.335 nan 8.300 nan 0.000 0.474 274 S N -0.108 115.682 115.700 0.149 0.000 2.685 274 S HA 0.641 5.112 4.470 0.000 0.000 0.282 274 S C 0.169 174.771 174.600 0.002 0.000 1.159 274 S CA 0.079 58.322 58.200 0.071 0.000 0.833 274 S CB 1.639 64.848 63.200 0.015 0.000 1.151 274 S HN 1.305 nan 8.310 nan 0.000 0.485 275 G N 0.881 109.676 108.800 -0.010 0.000 2.141 275 G HA2 -0.176 3.784 3.960 0.000 0.000 0.242 275 G HA3 -0.176 3.784 3.960 0.000 0.000 0.242 275 G C -0.152 174.883 174.900 0.225 0.000 0.982 275 G CA 0.232 45.296 45.100 -0.060 0.000 0.662 275 G HN 0.709 nan 8.290 nan 0.000 0.527 276 I N 1.567 122.313 120.570 0.293 0.000 2.337 276 I HA 0.266 4.436 4.170 0.000 0.000 0.291 276 I C 0.551 176.879 176.117 0.352 0.000 1.046 276 I CA -0.560 60.900 61.300 0.266 0.000 1.324 276 I CB 0.930 39.036 38.000 0.177 0.000 1.409 276 I HN 0.183 nan 8.210 nan 0.000 0.494 277 D N 4.589 125.112 120.400 0.205 0.000 2.414 277 D HA -0.067 4.573 4.640 0.000 0.000 0.242 277 D C 1.105 177.383 176.300 -0.037 0.000 1.129 277 D CA 0.092 54.039 54.000 -0.088 0.000 0.885 277 D CB 0.655 41.321 40.800 -0.223 0.000 1.198 277 D HN 0.480 nan 8.370 nan 0.000 0.437 278 Y N 2.260 122.483 120.300 -0.129 0.000 2.256 278 Y HA -0.112 4.438 4.550 0.000 0.000 0.288 278 Y C 1.364 177.237 175.900 -0.046 0.000 1.155 278 Y CA 0.861 58.923 58.100 -0.063 0.000 1.203 278 Y CB -0.444 37.971 38.460 -0.076 0.000 0.980 278 Y HN 0.378 nan 8.280 nan 0.000 0.530 279 L N 0.464 121.225 121.223 -0.769 0.000 2.275 279 L HA -0.143 4.197 4.340 0.000 0.000 0.215 279 L C 2.267 178.998 176.870 -0.232 0.000 1.119 279 L CA 0.950 55.462 54.840 -0.548 0.000 0.790 279 L CB -0.475 41.233 42.059 -0.585 0.000 0.919 279 L HN 0.363 nan 8.230 nan 0.000 0.443 280 Q N -0.506 119.200 119.800 -0.157 0.000 2.424 280 Q HA -0.052 4.288 4.340 0.000 0.000 0.204 280 Q C 2.122 178.113 176.000 -0.015 0.000 0.933 280 Q CA 0.440 56.203 55.803 -0.066 0.000 0.929 280 Q CB 0.167 28.884 28.738 -0.036 0.000 1.037 280 Q HN 0.373 nan 8.270 nan 0.000 0.511 281 L N 2.043 123.266 121.223 0.001 0.000 2.012 281 L HA -0.101 4.239 4.340 0.000 0.000 0.210 281 L C -0.927 175.968 176.870 0.042 0.000 1.073 281 L CA 2.025 56.893 54.840 0.046 0.000 0.748 281 L CB -1.382 40.722 42.059 0.076 0.000 0.891 281 L HN 0.022 nan 8.230 nan 0.000 0.431 282 P HA -0.224 nan 4.420 nan 0.000 0.216 282 P C 1.427 178.744 177.300 0.028 0.000 1.157 282 P CA 1.879 64.994 63.100 0.025 0.000 0.880 282 P CB -0.066 31.639 31.700 0.009 0.000 0.791 283 K N -1.005 119.406 120.400 0.019 0.000 2.057 283 K HA -0.109 4.211 4.320 0.000 0.000 0.207 283 K C 2.018 178.644 176.600 0.043 0.000 1.049 283 K CA 1.195 57.495 56.287 0.023 0.000 0.931 283 K CB -0.569 31.936 32.500 0.008 0.000 0.714 283 K HN 0.099 nan 8.250 nan 0.000 0.440 284 I N 1.688 122.290 120.570 0.054 0.000 2.179 284 I HA -0.226 3.944 4.170 0.000 0.000 0.242 284 I C 2.070 178.249 176.117 0.103 0.000 1.088 284 I CA 1.603 62.957 61.300 0.090 0.000 1.357 284 I CB -1.038 37.030 38.000 0.113 0.000 1.051 284 I HN 0.257 nan 8.210 nan 0.000 0.409 285 E N 0.292 120.543 120.200 0.085 0.000 2.085 285 E HA -0.281 4.069 4.350 0.000 0.000 0.194 285 E C 2.188 178.834 176.600 0.077 0.000 0.994 285 E CA 1.204 57.651 56.400 0.080 0.000 0.801 285 E CB -0.132 29.607 29.700 0.065 0.000 0.743 285 E HN 0.513 nan 8.360 nan 0.000 0.453 286 Q N 0.146 119.985 119.800 0.065 0.000 2.046 286 Q HA -0.138 4.202 4.340 0.000 0.000 0.200 286 Q C 2.195 178.239 176.000 0.075 0.000 0.975 286 Q CA 1.230 57.069 55.803 0.060 0.000 0.836 286 Q CB -0.084 28.681 28.738 0.044 0.000 0.896 286 Q HN 0.237 nan 8.270 nan 0.000 0.428 287 A N 0.696 123.565 122.820 0.082 0.000 1.933 287 A HA -0.166 4.154 4.320 0.000 0.000 0.218 287 A C 2.035 179.706 177.584 0.145 0.000 1.175 287 A CA 1.078 53.175 52.037 0.101 0.000 0.628 287 A CB -0.648 18.408 19.000 0.093 0.000 0.814 287 A HN 0.415 nan 8.150 nan 0.000 0.444 288 L N -0.876 120.440 121.223 0.155 0.000 2.017 288 L HA -0.192 4.148 4.340 0.000 0.000 0.208 288 L C 3.141 180.144 176.870 0.223 0.000 1.073 288 L CA 1.108 56.076 54.840 0.213 0.000 0.745 288 L CB -0.578 41.574 42.059 0.155 0.000 0.894 288 L HN 0.431 nan 8.230 nan 0.000 0.432 289 A N -0.029 122.873 122.820 0.138 0.000 1.883 289 A HA -0.259 4.061 4.320 0.000 0.000 0.217 289 A C 2.143 179.774 177.584 0.078 0.000 1.186 289 A CA 1.930 54.023 52.037 0.094 0.000 0.624 289 A CB -0.569 18.471 19.000 0.066 0.000 0.822 289 A HN 0.459 nan 8.150 nan 0.000 0.444 290 E N -0.153 120.098 120.200 0.084 0.000 2.209 290 E HA -0.125 4.225 4.350 0.000 0.000 0.196 290 E C 0.847 177.493 176.600 0.077 0.000 0.993 290 E CA 1.019 57.461 56.400 0.069 0.000 0.819 290 E CB -0.115 29.627 29.700 0.069 0.000 0.745 290 E HN 0.583 nan 8.360 nan 0.000 0.477 291 N N 0.208 118.991 118.700 0.137 0.000 2.251 291 N HA -0.003 4.737 4.740 0.000 0.000 0.217 291 N C -0.338 175.156 175.510 -0.025 0.000 1.124 291 N CA 0.104 53.248 53.050 0.157 0.000 0.843 291 N CB 1.079 39.779 38.487 0.355 0.000 1.024 291 N HN -0.108 nan 8.380 nan 0.000 0.501 292 S N 0.320 115.987 115.700 -0.056 0.000 3.783 292 S HA -0.192 4.278 4.470 0.000 0.000 0.360 292 S C -0.621 173.745 174.600 -0.390 0.000 1.006 292 S CA 0.233 58.318 58.200 -0.191 0.000 1.115 292 S CB -1.727 61.338 63.200 -0.225 0.000 0.893 292 S HN 0.294 nan 8.310 nan 0.000 0.475 293 F N 1.691 121.654 119.950 0.022 0.000 2.532 293 F HA 0.548 5.075 4.527 0.000 0.000 0.321 293 F C 0.423 176.227 175.800 0.007 0.000 1.089 293 F CA -0.591 57.414 58.000 0.010 0.000 0.926 293 F CB 1.686 40.678 39.000 -0.013 0.000 1.168 293 F HN 0.415 nan 8.300 nan 0.000 0.459 294 Q N 2.286 122.200 119.800 0.190 0.000 2.297 294 Q HA 0.741 5.082 4.340 0.000 0.000 0.268 294 Q C -1.331 174.718 176.000 0.082 0.000 1.045 294 Q CA -0.873 54.997 55.803 0.111 0.000 0.861 294 Q CB 2.538 31.323 28.738 0.079 0.000 1.344 294 Q HN 0.658 nan 8.270 nan 0.000 0.452 295 I N 2.372 122.973 120.570 0.051 0.000 2.307 295 I HA 0.112 4.282 4.170 0.000 0.000 0.289 295 I C -0.160 175.969 176.117 0.021 0.000 1.021 295 I CA -0.560 60.755 61.300 0.025 0.000 1.224 295 I CB 1.238 39.256 38.000 0.030 0.000 1.376 295 I HN 0.700 nan 8.210 nan 0.000 0.470 296 D N 5.207 125.612 120.400 0.008 0.000 2.249 296 D HA 0.101 4.741 4.640 0.000 0.000 0.205 296 D C 0.087 176.391 176.300 0.007 0.000 0.962 296 D CA 1.016 55.019 54.000 0.006 0.000 0.860 296 D CB 0.614 41.411 40.800 -0.005 0.000 0.955 296 D HN 0.221 nan 8.370 nan 0.000 0.505 297 L N -0.152 121.075 121.223 0.006 0.000 2.543 297 L HA 0.323 4.663 4.340 0.000 0.000 0.265 297 L C -1.451 175.432 176.870 0.021 0.000 0.945 297 L CA -0.622 54.225 54.840 0.012 0.000 0.869 297 L CB 2.102 44.166 42.059 0.008 0.000 1.294 297 L HN -0.335 nan 8.230 nan 0.000 0.405 298 K N 5.582 126.000 120.400 0.030 0.000 2.323 298 K HA 0.761 5.081 4.320 0.000 0.000 0.259 298 K C -1.480 175.148 176.600 0.046 0.000 0.947 298 K CA -0.557 55.757 56.287 0.044 0.000 0.819 298 K CB 1.306 33.834 32.500 0.047 0.000 1.109 298 K HN 0.799 nan 8.250 nan 0.000 0.429 299 M N 3.471 123.106 119.600 0.059 0.000 2.393 299 M HA 0.419 4.899 4.480 0.000 0.000 0.316 299 M C -0.742 175.605 176.300 0.079 0.000 1.087 299 M CA -0.798 54.538 55.300 0.060 0.000 0.937 299 M CB 2.390 35.025 32.600 0.058 0.000 1.668 299 M HN 0.504 nan 8.290 nan 0.000 0.438 300 R N 1.937 122.478 120.500 0.068 0.000 2.502 300 R HA 0.791 5.131 4.340 0.000 0.000 0.300 300 R C -1.922 174.418 176.300 0.067 0.000 0.984 300 R CA -0.293 55.852 56.100 0.075 0.000 0.882 300 R CB 1.566 31.891 30.300 0.041 0.000 1.180 300 R HN 0.834 nan 8.270 nan 0.000 0.444 301 A N 3.553 126.440 122.820 0.111 0.000 2.311 301 A HA 0.689 5.009 4.320 0.000 0.000 0.306 301 A C 0.606 178.269 177.584 0.132 0.000 1.189 301 A CA 0.047 52.149 52.037 0.108 0.000 0.791 301 A CB 1.144 20.219 19.000 0.126 0.000 1.172 301 A HN 1.149 nan 8.150 nan 0.000 0.481 302 G N 3.022 111.850 108.800 0.047 0.000 2.591 302 G HA2 -0.367 3.593 3.960 0.000 0.000 0.298 302 G HA3 -0.367 3.593 3.960 0.000 0.000 0.298 302 G C 0.971 175.794 174.900 -0.128 0.000 1.195 302 G CA 0.945 46.039 45.100 -0.011 0.000 0.989 302 G HN 1.688 nan 8.290 nan 0.000 0.551 303 R N -0.289 120.063 120.500 -0.247 0.000 2.317 303 R HA 0.296 4.636 4.340 0.000 0.000 0.208 303 R C 0.270 176.387 176.300 -0.306 0.000 0.914 303 R CA -0.019 55.881 56.100 -0.334 0.000 1.060 303 R CB 0.115 30.220 30.300 -0.325 0.000 1.015 303 R HN 0.418 nan 8.270 nan 0.000 0.498 304 W N 1.372 122.718 121.300 0.077 0.000 2.438 304 W HA 0.474 5.134 4.660 0.000 0.000 0.324 304 W C -0.048 176.512 176.519 0.069 0.000 1.119 304 W CA -1.034 56.356 57.345 0.075 0.000 1.221 304 W CB 0.978 30.467 29.460 0.048 0.000 1.253 304 W HN -0.153 nan 8.180 nan 0.000 0.555 305 I N 2.686 123.471 120.570 0.358 0.000 2.474 305 I HA 0.560 4.730 4.170 0.000 0.000 0.294 305 I C 0.401 176.639 176.117 0.203 0.000 1.005 305 I CA -0.643 60.793 61.300 0.227 0.000 1.113 305 I CB 1.097 39.210 38.000 0.188 0.000 1.289 305 I HN 0.566 nan 8.210 nan 0.000 0.436 306 G N 6.148 115.037 108.800 0.149 0.000 2.495 306 G HA2 0.774 4.734 3.960 0.000 0.000 0.318 306 G HA3 0.774 4.734 3.960 0.000 0.000 0.318 306 G C -1.233 173.728 174.900 0.101 0.000 1.257 306 G CA -0.492 44.682 45.100 0.122 0.000 0.962 306 G HN 0.435 nan 8.290 nan 0.000 0.483 307 L N 1.059 122.341 121.223 0.097 0.000 2.408 307 L HA 0.705 5.045 4.340 0.000 0.000 0.268 307 L C 0.226 177.082 176.870 -0.023 0.000 0.986 307 L CA -1.101 53.764 54.840 0.041 0.000 0.820 307 L CB 2.386 44.470 42.059 0.042 0.000 1.303 307 L HN 0.630 nan 8.230 nan 0.000 0.411 308 A N 4.482 127.283 122.820 -0.032 0.000 2.274 308 A HA 0.853 5.173 4.320 0.000 0.000 0.309 308 A C -0.638 176.899 177.584 -0.079 0.000 1.226 308 A CA -0.260 51.742 52.037 -0.059 0.000 0.853 308 A CB 0.390 19.372 19.000 -0.029 0.000 1.146 308 A HN 0.646 nan 8.150 nan 0.000 0.518 309 I N 1.984 122.477 120.570 -0.128 0.000 2.608 309 I HA 0.519 4.689 4.170 0.000 0.000 0.295 309 I C 0.265 176.360 176.117 -0.036 0.000 1.049 309 I CA -0.175 61.052 61.300 -0.123 0.000 1.063 309 I CB 2.631 40.429 38.000 -0.335 0.000 1.248 309 I HN 0.795 nan 8.210 nan 0.000 0.424 310 S N 4.370 120.114 115.700 0.072 0.000 2.685 310 S HA 0.631 5.101 4.470 0.000 0.000 0.282 310 S C -0.594 174.161 174.600 0.258 0.000 1.159 310 S CA -1.202 57.077 58.200 0.132 0.000 0.833 310 S CB 1.634 64.844 63.200 0.018 0.000 1.151 310 S HN 0.484 nan 8.310 nan 0.000 0.485 311 R N 0.771 121.378 120.500 0.178 0.000 2.590 311 R HA 0.216 4.556 4.340 0.000 0.000 0.274 311 R C 0.036 176.412 176.300 0.126 0.000 1.061 311 R CA -0.257 55.857 56.100 0.023 0.000 1.081 311 R CB 0.342 30.640 30.300 -0.004 0.000 0.984 311 R HN 0.591 nan 8.270 nan 0.000 0.448 312 K N 2.880 123.281 120.400 0.002 0.000 2.466 312 K HA -0.077 4.243 4.320 0.000 0.000 0.278 312 K C -0.322 176.327 176.600 0.082 0.000 1.048 312 K CA 0.907 57.217 56.287 0.038 0.000 1.088 312 K CB 0.181 32.658 32.500 -0.039 0.000 0.884 312 K HN 0.502 nan 8.250 nan 0.000 0.478 313 H N 0.000 119.053 119.070 -0.028 0.000 2.539 313 H HA 0.000 4.556 4.556 0.000 0.000 0.296 313 H CA 0.000 56.035 56.048 -0.022 0.000 1.023 313 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 313 H HN 0.000 nan 8.280 nan 0.000 0.496