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 1zbu_1_A DATA FIRST_RESID 125 DATA SEQUENCE SYYDYICIID FEATCEEGNP PEFVHEIIEF PVVLLNTHTL EIEDTFQQYV DATA SEQUENCE RPEINTQLSD FCISLTGITQ DQVDRADTFP QVLKKVIDLX KLKELGTKYK DATA SEQUENCE YSLLTDGSWD XSKFLNIQCQ LSRLKYPPFA KKWINIRKSY GNFYKVPRSQ DATA SEQUENCE TKLTIXLEKL GXDYDGRPHC GLDDSKNIAR IAVRXLQDGC ELRINEKXHA DATA SEQUENCE GQLXSVSSSL PIEGTPPPQX PHFRK 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 125 S HA 0.000 nan 4.470 nan 0.000 0.327 125 S C 0.000 174.606 174.600 0.010 0.000 1.055 125 S CA 0.000 58.219 58.200 0.031 0.000 1.107 125 S CB 0.000 63.236 63.200 0.060 0.000 0.593 126 Y N 1.360 121.596 120.300 -0.108 0.000 2.300 126 Y HA 0.558 5.108 4.550 0.000 0.000 0.328 126 Y C -0.082 175.723 175.900 -0.159 0.000 1.270 126 Y CA -0.489 57.475 58.100 -0.227 0.000 1.352 126 Y CB 0.260 38.625 38.460 -0.159 0.000 1.286 126 Y HN 0.704 nan 8.280 nan 0.000 0.536 127 Y N 2.965 122.803 120.300 -0.769 0.000 2.811 127 Y HA -0.093 4.457 4.550 0.000 0.000 0.334 127 Y C 1.441 177.168 175.900 -0.289 0.000 1.247 127 Y CA 0.201 58.013 58.100 -0.481 0.000 1.526 127 Y CB 0.228 38.320 38.460 -0.613 0.000 1.284 127 Y HN 0.603 nan 8.280 nan 0.000 0.586 128 D N 1.080 121.526 120.400 0.076 0.000 2.213 128 D HA -0.095 4.545 4.640 0.000 0.000 0.205 128 D C -0.424 175.678 176.300 -0.331 0.000 0.961 128 D CA 1.386 55.334 54.000 -0.087 0.000 0.853 128 D CB 0.126 41.047 40.800 0.202 0.000 0.967 128 D HN 0.447 nan 8.370 nan 0.000 0.496 129 Y N -0.296 120.036 120.300 0.053 0.000 2.442 129 Y HA 0.428 4.978 4.550 0.000 0.000 0.344 129 Y C -0.164 175.750 175.900 0.024 0.000 0.976 129 Y CA -0.742 57.369 58.100 0.018 0.000 1.040 129 Y CB 1.981 40.444 38.460 0.005 0.000 1.228 129 Y HN -0.317 nan 8.280 nan 0.000 0.451 130 I N 3.030 123.699 120.570 0.165 0.000 2.354 130 I HA 0.281 4.451 4.170 0.000 0.000 0.292 130 I C -0.704 175.491 176.117 0.130 0.000 0.989 130 I CA -0.558 60.791 61.300 0.080 0.000 1.188 130 I CB 1.054 39.077 38.000 0.038 0.000 1.342 130 I HN 0.598 nan 8.210 nan 0.000 0.457 131 C N 8.615 127.998 119.300 0.139 0.000 2.225 131 C HA 0.572 5.032 4.460 0.000 0.000 0.323 131 C C -0.047 175.007 174.990 0.106 0.000 1.164 131 C CA -0.610 58.489 59.018 0.135 0.000 1.565 131 C CB -1.276 26.581 27.740 0.195 0.000 2.124 131 C HN 0.580 nan 8.230 nan 0.000 0.461 132 I N 7.398 128.007 120.570 0.066 0.000 2.325 132 I HA 0.439 4.609 4.170 0.000 0.000 0.291 132 I C 0.255 176.377 176.117 0.008 0.000 1.019 132 I CA 0.425 61.746 61.300 0.035 0.000 1.302 132 I CB 0.767 38.777 38.000 0.017 0.000 1.401 132 I HN 0.497 nan 8.210 nan 0.000 0.485 133 I N 5.599 126.141 120.570 -0.048 0.000 2.466 133 I HA 0.364 4.534 4.170 0.000 0.000 0.289 133 I C -1.057 174.877 176.117 -0.304 0.000 1.026 133 I CA -0.514 60.676 61.300 -0.182 0.000 1.078 133 I CB 2.010 39.867 38.000 -0.239 0.000 1.249 133 I HN 0.468 nan 8.210 nan 0.000 0.429 134 D N 6.874 127.077 120.400 -0.328 0.000 2.479 134 D HA 0.339 4.979 4.640 0.000 0.000 0.246 134 D C -0.967 175.200 176.300 -0.221 0.000 1.336 134 D CA -0.306 53.553 54.000 -0.234 0.000 0.967 134 D CB 0.884 41.647 40.800 -0.062 0.000 1.275 134 D HN 0.017 nan 8.370 nan 0.000 0.577 135 F N 1.408 121.336 119.950 -0.037 0.000 2.406 135 F HA 0.361 4.888 4.527 0.000 0.000 0.327 135 F C 1.424 177.151 175.800 -0.121 0.000 1.153 135 F CA -0.134 57.797 58.000 -0.117 0.000 1.218 135 F CB 0.673 39.539 39.000 -0.223 0.000 1.215 135 F HN 0.109 nan 8.300 nan 0.000 0.570 136 E N 0.552 120.818 120.200 0.110 0.000 2.244 136 E HA 0.767 5.117 4.350 0.000 0.000 0.266 136 E C -0.980 175.531 176.600 -0.149 0.000 0.914 136 E CA -0.901 55.492 56.400 -0.012 0.000 0.794 136 E CB 2.093 31.848 29.700 0.092 0.000 1.210 136 E HN 0.605 nan 8.360 nan 0.000 0.414 137 A N 0.729 123.405 122.820 -0.241 0.000 2.556 137 A HA 0.602 4.922 4.320 0.000 0.000 0.294 137 A C -0.158 177.443 177.584 0.029 0.000 1.091 137 A CA -0.674 51.217 52.037 -0.244 0.000 0.704 137 A CB 0.916 19.483 19.000 -0.722 0.000 1.300 137 A HN 0.606 nan 8.150 nan 0.000 0.406 138 T N -1.137 113.508 114.554 0.152 0.000 2.906 138 T HA 0.432 4.782 4.350 0.000 0.000 0.320 138 T C 0.419 175.395 174.700 0.459 0.000 1.088 138 T CA 0.503 62.776 62.100 0.289 0.000 1.120 138 T CB -0.567 68.511 68.868 0.350 0.000 1.000 138 T HN 2.129 nan 8.240 nan 0.000 0.550 139 C N 0.377 119.783 119.300 0.176 0.000 3.312 139 C HA 0.821 5.281 4.460 0.000 0.000 0.332 139 C C -1.082 173.624 174.990 -0.474 0.000 1.340 139 C CA -1.100 57.841 59.018 -0.128 0.000 1.265 139 C CB 1.494 29.372 27.740 0.230 0.000 1.563 139 C HN 0.980 nan 8.230 nan 0.000 0.471 140 E N 0.313 120.063 120.200 -0.751 0.000 2.281 140 E HA 0.480 4.830 4.350 0.000 0.000 0.262 140 E C -0.807 175.283 176.600 -0.850 0.000 0.933 140 E CA -0.509 55.514 56.400 -0.629 0.000 0.809 140 E CB 1.763 31.076 29.700 -0.645 0.000 1.242 140 E HN 0.847 nan 8.360 nan 0.000 0.418 141 E N -0.463 119.158 120.200 -0.964 0.000 2.373 141 E HA 0.269 4.619 4.350 0.000 0.000 0.267 141 E C 0.604 176.833 176.600 -0.619 0.000 1.032 141 E CA 0.792 56.441 56.400 -1.251 0.000 0.889 141 E CB 0.259 29.550 29.700 -0.680 0.000 0.984 141 E HN 0.677 nan 8.360 nan 0.000 0.425 142 G N 3.885 112.390 108.800 -0.492 0.000 2.176 142 G HA2 -0.397 3.563 3.960 0.000 0.000 0.253 142 G HA3 -0.397 3.563 3.960 0.000 0.000 0.253 142 G C 0.386 175.178 174.900 -0.180 0.000 0.979 142 G CA 0.330 45.287 45.100 -0.239 0.000 0.641 142 G HN 0.881 nan 8.290 nan 0.000 0.530 143 N N 0.024 118.575 118.700 -0.247 0.000 2.642 143 N HA -0.103 4.637 4.740 0.000 0.000 0.269 143 N C -2.083 173.392 175.510 -0.058 0.000 1.073 143 N CA 1.037 54.024 53.050 -0.106 0.000 0.748 143 N CB -0.439 38.063 38.487 0.025 0.000 0.894 143 N HN 0.554 nan 8.380 nan 0.000 0.548 144 P HA 0.117 nan 4.420 nan 0.000 0.271 144 P C -1.660 175.650 177.300 0.017 0.000 1.220 144 P CA -1.106 61.968 63.100 -0.044 0.000 0.768 144 P CB 0.528 32.193 31.700 -0.058 0.000 0.848 145 P HA -0.128 nan 4.420 nan 0.000 0.220 145 P C 0.442 177.753 177.300 0.019 0.000 1.148 145 P CA 1.501 64.616 63.100 0.025 0.000 0.803 145 P CB 0.312 32.021 31.700 0.015 0.000 0.782 146 E N -0.956 119.255 120.200 0.019 0.000 2.496 146 E HA 0.126 4.476 4.350 0.000 0.000 0.200 146 E C -0.077 176.516 176.600 -0.012 0.000 1.016 146 E CA -0.711 55.686 56.400 -0.005 0.000 0.962 146 E CB -0.529 29.163 29.700 -0.014 0.000 1.071 146 E HN 0.297 nan 8.360 nan 0.000 0.457 147 F N 1.369 121.222 119.950 -0.162 0.000 2.412 147 F HA 0.169 4.696 4.527 0.000 0.000 0.348 147 F C 0.091 175.700 175.800 -0.318 0.000 1.102 147 F CA -0.779 57.086 58.000 -0.226 0.000 1.196 147 F CB 0.832 39.676 39.000 -0.260 0.000 1.144 147 F HN -0.318 nan 8.300 nan 0.000 0.541 148 V N 7.018 126.263 119.914 -1.115 0.000 2.372 148 V HA 0.117 4.237 4.120 0.000 0.000 0.261 148 V C 0.256 175.767 176.094 -0.971 0.000 1.055 148 V CA -0.628 61.196 62.300 -0.793 0.000 0.930 148 V CB -0.303 31.228 31.823 -0.488 0.000 1.031 148 V HN 0.641 nan 8.190 nan 0.000 0.479 149 H N 3.970 122.846 119.070 -0.323 0.000 2.707 149 H HA 0.415 4.971 4.556 0.000 0.000 0.359 149 H C -0.118 175.143 175.328 -0.111 0.000 1.113 149 H CA 0.177 56.202 56.048 -0.038 0.000 1.422 149 H CB 1.228 31.150 29.762 0.267 0.000 1.443 149 H HN 0.672 nan 8.280 nan 0.000 0.591 150 E N 1.843 122.065 120.200 0.037 0.000 2.293 150 E HA 0.328 4.678 4.350 0.000 0.000 0.270 150 E C -0.199 176.330 176.600 -0.118 0.000 0.879 150 E CA -0.777 55.577 56.400 -0.077 0.000 0.756 150 E CB 2.390 32.048 29.700 -0.070 0.000 1.208 150 E HN 0.399 nan 8.360 nan 0.000 0.428 151 I N 3.670 124.088 120.570 -0.254 0.000 2.598 151 I HA -0.015 4.155 4.170 0.000 0.000 0.284 151 I C 1.203 177.304 176.117 -0.026 0.000 1.140 151 I CA 0.568 61.709 61.300 -0.265 0.000 1.420 151 I CB 0.261 37.950 38.000 -0.519 0.000 1.387 151 I HN 0.596 nan 8.210 nan 0.000 0.553 152 I N 1.825 122.419 120.570 0.039 0.000 4.187 152 I HA 0.384 4.554 4.170 0.000 0.000 0.326 152 I C 0.562 176.849 176.117 0.284 0.000 1.302 152 I CA 0.089 61.479 61.300 0.149 0.000 1.196 152 I CB 0.320 38.388 38.000 0.114 0.000 1.095 152 I HN 0.514 nan 8.210 nan 0.000 0.411 153 E N 1.369 121.732 120.200 0.272 0.000 2.275 153 E HA 0.379 4.729 4.350 0.000 0.000 0.270 153 E C -1.913 174.918 176.600 0.386 0.000 0.882 153 E CA -0.719 55.869 56.400 0.314 0.000 0.758 153 E CB 2.493 32.362 29.700 0.281 0.000 1.195 153 E HN 0.248 nan 8.360 nan 0.000 0.419 154 F N 6.722 126.799 119.950 0.213 0.000 2.564 154 F HA 0.431 4.958 4.527 0.000 0.000 0.368 154 F C -2.421 173.424 175.800 0.074 0.000 1.127 154 F CA -2.141 56.025 58.000 0.275 0.000 1.170 154 F CB 1.220 40.419 39.000 0.331 0.000 1.397 154 F HN 0.301 nan 8.300 nan 0.000 0.493 155 P HA 0.402 nan 4.420 nan 0.000 0.283 155 P C -1.345 176.077 177.300 0.204 0.000 1.271 155 P CA -0.515 62.690 63.100 0.176 0.000 0.841 155 P CB 2.640 34.376 31.700 0.059 0.000 1.122 156 V N 1.251 121.250 119.914 0.142 0.000 2.577 156 V HA 0.357 4.477 4.120 0.000 0.000 0.303 156 V C -0.359 175.761 176.094 0.044 0.000 1.042 156 V CA -0.666 61.711 62.300 0.128 0.000 0.872 156 V CB 2.309 34.239 31.823 0.177 0.000 0.998 156 V HN 0.232 nan 8.190 nan 0.000 0.423 157 V N 5.823 125.746 119.914 0.015 0.000 2.444 157 V HA 0.477 4.597 4.120 0.000 0.000 0.294 157 V C -0.789 175.302 176.094 -0.005 0.000 1.022 157 V CA -0.599 61.681 62.300 -0.034 0.000 0.850 157 V CB 1.795 33.595 31.823 -0.038 0.000 0.992 157 V HN 0.568 nan 8.190 nan 0.000 0.426 158 L N 5.821 127.027 121.223 -0.028 0.000 2.262 158 L HA 0.523 4.863 4.340 0.000 0.000 0.288 158 L C -0.438 176.494 176.870 0.103 0.000 1.035 158 L CA -0.146 54.711 54.840 0.029 0.000 0.820 158 L CB 1.173 43.197 42.059 -0.058 0.000 1.204 158 L HN 0.577 nan 8.230 nan 0.000 0.424 159 L N 5.122 126.435 121.223 0.151 0.000 2.282 159 L HA 0.488 4.828 4.340 0.000 0.000 0.288 159 L C -0.104 176.831 176.870 0.108 0.000 1.033 159 L CA -0.014 54.889 54.840 0.106 0.000 0.807 159 L CB 1.031 43.124 42.059 0.057 0.000 1.209 159 L HN 0.551 nan 8.230 nan 0.000 0.423 160 N N 2.405 121.088 118.700 -0.028 0.000 2.408 160 N HA 0.059 4.799 4.740 0.000 0.000 0.257 160 N C 0.911 176.273 175.510 -0.247 0.000 1.064 160 N CA 0.536 53.366 53.050 -0.366 0.000 0.952 160 N CB 1.320 39.641 38.487 -0.277 0.000 1.093 160 N HN 0.843 nan 8.380 nan 0.000 0.490 161 T N 1.055 115.417 114.554 -0.319 0.000 2.962 161 T HA -0.090 4.260 4.350 0.000 0.000 0.270 161 T C 1.133 175.702 174.700 -0.218 0.000 1.088 161 T CA 1.238 63.224 62.100 -0.190 0.000 1.127 161 T CB -0.367 68.455 68.868 -0.076 0.000 0.883 161 T HN 0.627 nan 8.240 nan 0.000 0.493 162 H N 1.652 120.679 119.070 -0.072 0.000 2.317 162 H HA 0.077 4.633 4.556 0.000 0.000 0.304 162 H C 2.881 178.181 175.328 -0.047 0.000 1.067 162 H CA 1.718 57.737 56.048 -0.048 0.000 1.352 162 H CB -0.293 29.435 29.762 -0.057 0.000 1.398 162 H HN 0.546 nan 8.280 nan 0.000 0.510 163 T N -0.719 113.868 114.554 0.056 0.000 3.085 163 T HA -0.003 4.347 4.350 0.000 0.000 0.263 163 T C 1.052 175.753 174.700 0.001 0.000 1.127 163 T CA 0.362 62.474 62.100 0.021 0.000 1.103 163 T CB -0.327 68.544 68.868 0.006 0.000 0.921 163 T HN 0.373 nan 8.240 nan 0.000 0.510 164 L N 0.136 121.349 121.223 -0.016 0.000 4.001 164 L HA -0.141 4.199 4.340 0.000 0.000 0.413 164 L C -0.540 176.322 176.870 -0.013 0.000 1.185 164 L CA 0.480 55.310 54.840 -0.017 0.000 0.963 164 L CB -1.526 40.527 42.059 -0.009 0.000 1.976 164 L HN 0.502 nan 8.230 nan 0.000 0.939 165 E N 0.318 120.509 120.200 -0.015 0.000 2.195 165 E HA 0.502 4.852 4.350 0.000 0.000 0.271 165 E C 0.136 176.732 176.600 -0.005 0.000 0.923 165 E CA -0.907 55.486 56.400 -0.011 0.000 0.790 165 E CB 2.160 31.855 29.700 -0.008 0.000 1.155 165 E HN 0.162 nan 8.360 nan 0.000 0.402 166 I N 2.242 122.803 120.570 -0.014 0.000 2.494 166 I HA -0.041 4.129 4.170 0.000 0.000 0.289 166 I C 1.556 177.656 176.117 -0.028 0.000 1.106 166 I CA 0.573 61.861 61.300 -0.020 0.000 1.369 166 I CB 0.336 38.311 38.000 -0.042 0.000 1.410 166 I HN 0.563 nan 8.210 nan 0.000 0.523 167 E N 4.045 124.240 120.200 -0.008 0.000 2.251 167 E HA 0.059 4.409 4.350 0.000 0.000 0.194 167 E C -0.344 176.199 176.600 -0.095 0.000 0.964 167 E CA 0.466 56.859 56.400 -0.010 0.000 0.868 167 E CB 0.644 30.398 29.700 0.090 0.000 0.828 167 E HN 0.612 nan 8.360 nan 0.000 0.481 168 D N 0.303 120.603 120.400 -0.167 0.000 2.947 168 D HA 0.161 4.801 4.640 0.000 0.000 0.224 168 D C -0.912 175.086 176.300 -0.503 0.000 1.230 168 D CA -0.245 53.517 54.000 -0.395 0.000 0.871 168 D CB 2.154 42.740 40.800 -0.357 0.000 1.671 168 D HN 0.003 nan 8.370 nan 0.000 0.507 169 T N -1.223 112.883 114.554 -0.746 0.000 2.886 169 T HA 0.747 5.097 4.350 0.000 0.000 0.292 169 T C -0.903 173.298 174.700 -0.833 0.000 1.012 169 T CA -0.706 61.048 62.100 -0.577 0.000 0.982 169 T CB 0.837 69.532 68.868 -0.288 0.000 1.018 169 T HN 0.220 nan 8.240 nan 0.000 0.451 170 F N 1.082 120.992 119.950 -0.067 0.000 2.557 170 F HA 0.559 5.086 4.527 0.000 0.000 0.316 170 F C 0.080 175.829 175.800 -0.085 0.000 1.141 170 F CA -0.933 57.017 58.000 -0.084 0.000 0.922 170 F CB 2.553 41.487 39.000 -0.110 0.000 1.194 170 F HN 0.618 nan 8.300 nan 0.000 0.443 171 Q N 3.039 122.880 119.800 0.067 0.000 2.337 171 Q HA 0.608 4.948 4.340 0.000 0.000 0.266 171 Q C -1.528 174.400 176.000 -0.120 0.000 1.023 171 Q CA -0.696 55.074 55.803 -0.054 0.000 0.829 171 Q CB 2.250 30.909 28.738 -0.132 0.000 1.306 171 Q HN 0.760 nan 8.270 nan 0.000 0.449 172 Q N 2.043 121.744 119.800 -0.165 0.000 2.309 172 Q HA 0.333 4.673 4.340 0.000 0.000 0.273 172 Q C -1.748 174.155 176.000 -0.162 0.000 1.040 172 Q CA -0.598 55.115 55.803 -0.150 0.000 0.834 172 Q CB 1.833 30.543 28.738 -0.046 0.000 1.345 172 Q HN 0.578 nan 8.270 nan 0.000 0.414 173 Y N 0.131 120.504 120.300 0.122 0.000 2.335 173 Y HA 0.526 5.076 4.550 0.000 0.000 0.323 173 Y C 0.121 176.106 175.900 0.142 0.000 1.224 173 Y CA -0.683 57.496 58.100 0.132 0.000 1.241 173 Y CB 1.111 39.627 38.460 0.094 0.000 1.235 173 Y HN 0.261 nan 8.280 nan 0.000 0.492 174 V N 2.557 122.675 119.914 0.340 0.000 2.555 174 V HA 0.454 4.574 4.120 0.000 0.000 0.302 174 V C -0.359 175.853 176.094 0.197 0.000 1.038 174 V CA -1.401 61.059 62.300 0.266 0.000 0.887 174 V CB 1.767 33.785 31.823 0.325 0.000 0.991 174 V HN 0.646 nan 8.190 nan 0.000 0.434 175 R N 4.987 125.583 120.500 0.159 0.000 2.216 175 R HA 0.398 4.738 4.340 0.000 0.000 0.332 175 R C -2.523 173.837 176.300 0.100 0.000 1.056 175 R CA -1.487 54.679 56.100 0.111 0.000 0.901 175 R CB 1.092 31.445 30.300 0.089 0.000 1.039 175 R HN 0.459 nan 8.270 nan 0.000 0.456 176 P HA 0.075 nan 4.420 nan 0.000 0.272 176 P C -0.602 176.723 177.300 0.041 0.000 1.223 176 P CA -0.005 63.126 63.100 0.050 0.000 0.784 176 P CB 0.914 32.639 31.700 0.041 0.000 0.923 177 E N 0.265 120.480 120.200 0.026 0.000 2.453 177 E HA 0.064 4.414 4.350 0.000 0.000 0.211 177 E C 1.242 177.841 176.600 -0.001 0.000 0.897 177 E CA 0.031 56.443 56.400 0.020 0.000 1.063 177 E CB 0.069 29.789 29.700 0.032 0.000 1.080 177 E HN 0.252 nan 8.360 nan 0.000 0.512 178 I N 1.603 122.159 120.570 -0.023 0.000 2.558 178 I HA -0.115 4.055 4.170 0.000 0.000 0.229 178 I C 0.423 176.518 176.117 -0.037 0.000 1.060 178 I CA 1.001 62.274 61.300 -0.045 0.000 1.396 178 I CB -0.126 37.822 38.000 -0.087 0.000 1.207 178 I HN -0.134 nan 8.210 nan 0.000 0.423 179 N N 0.406 119.076 118.700 -0.049 0.000 2.807 179 N HA 0.058 4.798 4.740 0.000 0.000 0.259 179 N C 0.918 176.450 175.510 0.037 0.000 1.149 179 N CA 0.200 53.252 53.050 0.004 0.000 1.042 179 N CB 0.367 38.871 38.487 0.029 0.000 1.367 179 N HN 0.404 nan 8.380 nan 0.000 0.516 180 T N -1.346 113.226 114.554 0.029 0.000 2.942 180 T HA -0.065 4.285 4.350 0.000 0.000 0.265 180 T C 0.935 175.659 174.700 0.040 0.000 1.062 180 T CA 0.620 62.739 62.100 0.033 0.000 1.139 180 T CB 0.121 69.004 68.868 0.024 0.000 0.883 180 T HN 0.154 nan 8.240 nan 0.000 0.468 181 Q N 1.556 121.381 119.800 0.042 0.000 2.323 181 Q HA 0.473 4.813 4.340 0.000 0.000 0.257 181 Q C -0.513 175.520 176.000 0.055 0.000 1.022 181 Q CA -0.289 55.537 55.803 0.039 0.000 0.919 181 Q CB 0.446 29.204 28.738 0.032 0.000 1.220 181 Q HN 0.565 nan 8.270 nan 0.000 0.427 182 L N 1.770 123.021 121.223 0.046 0.000 2.485 182 L HA 0.123 4.463 4.340 0.000 0.000 0.275 182 L C 0.795 177.692 176.870 0.045 0.000 1.207 182 L CA -0.236 54.637 54.840 0.054 0.000 0.855 182 L CB 0.297 42.375 42.059 0.031 0.000 1.114 182 L HN 0.665 nan 8.230 nan 0.000 0.485 183 S N 0.608 116.340 115.700 0.053 0.000 2.600 183 S HA 0.063 4.533 4.470 0.000 0.000 0.265 183 S C 0.665 175.293 174.600 0.047 0.000 1.325 183 S CA -0.751 57.475 58.200 0.044 0.000 1.002 183 S CB 1.231 64.450 63.200 0.032 0.000 0.921 183 S HN 0.598 nan 8.310 nan 0.000 0.554 184 D N 0.543 120.972 120.400 0.047 0.000 2.123 184 D HA -0.104 4.536 4.640 0.000 0.000 0.196 184 D C 1.400 177.727 176.300 0.046 0.000 0.992 184 D CA 1.271 55.292 54.000 0.035 0.000 0.833 184 D CB -0.462 40.359 40.800 0.035 0.000 0.954 184 D HN 0.668 nan 8.370 nan 0.000 0.455 185 F N 0.989 120.904 119.950 -0.057 0.000 2.126 185 F HA -0.275 4.252 4.527 0.000 0.000 0.299 185 F C 2.495 178.254 175.800 -0.068 0.000 1.096 185 F CA 1.479 59.439 58.000 -0.067 0.000 1.255 185 F CB -0.403 38.545 39.000 -0.086 0.000 0.997 185 F HN 0.063 nan 8.300 nan 0.000 0.479 186 C N 0.785 120.116 119.300 0.052 0.000 2.453 186 C HA -0.123 4.337 4.460 0.000 0.000 0.277 186 C C 2.725 177.653 174.990 -0.103 0.000 1.262 186 C CA 1.240 60.237 59.018 -0.034 0.000 1.718 186 C CB -1.452 26.327 27.740 0.066 0.000 2.031 186 C HN 0.593 nan 8.230 nan 0.000 0.480 187 I N 1.505 122.037 120.570 -0.062 0.000 2.335 187 I HA -0.173 3.997 4.170 0.000 0.000 0.251 187 I C 2.731 178.790 176.117 -0.097 0.000 1.129 187 I CA 2.045 63.306 61.300 -0.064 0.000 1.402 187 I CB -0.249 37.726 38.000 -0.041 0.000 1.069 187 I HN 0.586 nan 8.210 nan 0.000 0.424 188 S N 0.498 116.107 115.700 -0.151 0.000 2.421 188 S HA -0.057 4.413 4.470 0.000 0.000 0.224 188 S C 1.957 176.422 174.600 -0.225 0.000 1.035 188 S CA 0.230 58.332 58.200 -0.163 0.000 0.953 188 S CB -0.272 62.835 63.200 -0.156 0.000 0.810 188 S HN 0.358 nan 8.310 nan 0.000 0.497 189 L N 2.441 123.433 121.223 -0.385 0.000 2.056 189 L HA 0.058 4.398 4.340 0.000 0.000 0.207 189 L C 2.602 179.353 176.870 -0.198 0.000 1.078 189 L CA 2.428 57.005 54.840 -0.439 0.000 0.749 189 L CB -0.852 40.745 42.059 -0.771 0.000 0.901 189 L HN 0.648 nan 8.230 nan 0.000 0.433 190 T N -4.785 109.694 114.554 -0.125 0.000 3.037 190 T HA 0.315 4.665 4.350 0.000 0.000 0.252 190 T C 1.587 176.302 174.700 0.025 0.000 1.073 190 T CA 0.463 62.568 62.100 0.008 0.000 1.091 190 T CB 0.181 69.063 68.868 0.023 0.000 0.935 190 T HN 0.604 nan 8.240 nan 0.000 0.488 191 G N 1.773 110.560 108.800 -0.022 0.000 2.225 191 G HA2 -0.220 3.740 3.960 0.000 0.000 0.254 191 G HA3 -0.220 3.740 3.960 0.000 0.000 0.254 191 G C 0.113 174.997 174.900 -0.027 0.000 0.988 191 G CA 0.095 45.188 45.100 -0.012 0.000 0.625 191 G HN 0.696 nan 8.290 nan 0.000 0.527 192 I N 2.829 123.378 120.570 -0.035 0.000 2.556 192 I HA 0.359 4.529 4.170 0.000 0.000 0.284 192 I C 1.334 177.383 176.117 -0.114 0.000 1.114 192 I CA 0.464 61.697 61.300 -0.113 0.000 1.418 192 I CB 0.820 38.762 38.000 -0.098 0.000 1.394 192 I HN 0.322 nan 8.210 nan 0.000 0.552 193 T N 1.360 115.825 114.554 -0.148 0.000 2.934 193 T HA 0.186 4.536 4.350 0.000 0.000 0.283 193 T C 0.593 175.238 174.700 -0.093 0.000 1.005 193 T CA -0.695 61.347 62.100 -0.097 0.000 1.041 193 T CB 1.969 70.788 68.868 -0.080 0.000 1.042 193 T HN 0.585 nan 8.240 nan 0.000 0.505 194 Q N 0.430 120.198 119.800 -0.053 0.000 2.135 194 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 194 Q C 1.496 177.472 176.000 -0.040 0.000 0.981 194 Q CA 2.144 57.926 55.803 -0.035 0.000 0.856 194 Q CB -0.637 28.091 28.738 -0.016 0.000 0.902 194 Q HN 0.797 nan 8.270 nan 0.000 0.425 195 D N -0.457 119.916 120.400 -0.045 0.000 2.178 195 D HA -0.145 4.495 4.640 0.000 0.000 0.201 195 D C 1.739 178.008 176.300 -0.051 0.000 0.980 195 D CA 0.939 54.917 54.000 -0.035 0.000 0.842 195 D CB -0.050 40.733 40.800 -0.028 0.000 0.948 195 D HN 0.462 nan 8.370 nan 0.000 0.472 196 Q N 0.049 119.785 119.800 -0.107 0.000 2.016 196 Q HA -0.102 4.238 4.340 0.000 0.000 0.200 196 Q C 2.470 178.405 176.000 -0.109 0.000 0.978 196 Q CA 1.564 57.262 55.803 -0.175 0.000 0.833 196 Q CB -0.048 28.428 28.738 -0.436 0.000 0.895 196 Q HN 0.345 nan 8.270 nan 0.000 0.427 197 V N -1.187 118.673 119.914 -0.091 0.000 2.515 197 V HA -0.189 3.931 4.120 0.000 0.000 0.250 197 V C 1.300 177.410 176.094 0.027 0.000 1.058 197 V CA 1.929 64.229 62.300 -0.001 0.000 1.064 197 V CB -0.540 31.291 31.823 0.014 0.000 0.675 197 V HN 0.101 nan 8.190 nan 0.000 0.461 198 D N 0.834 121.239 120.400 0.008 0.000 2.178 198 D HA -0.083 4.557 4.640 0.000 0.000 0.201 198 D C 2.340 178.656 176.300 0.026 0.000 0.980 198 D CA 1.381 55.391 54.000 0.017 0.000 0.842 198 D CB -0.244 40.560 40.800 0.007 0.000 0.948 198 D HN 0.491 nan 8.370 nan 0.000 0.472 199 R N -0.110 120.406 120.500 0.027 0.000 2.317 199 R HA 0.361 4.701 4.340 0.000 0.000 0.208 199 R C 0.441 176.777 176.300 0.061 0.000 0.914 199 R CA -0.160 55.962 56.100 0.037 0.000 1.060 199 R CB 0.645 30.964 30.300 0.031 0.000 1.015 199 R HN -0.004 nan 8.270 nan 0.000 0.498 200 A N 1.069 123.937 122.820 0.080 0.000 2.286 200 A HA 0.239 4.559 4.320 0.000 0.000 0.286 200 A C -0.482 177.158 177.584 0.093 0.000 1.097 200 A CA -0.688 51.418 52.037 0.115 0.000 0.821 200 A CB 0.540 19.646 19.000 0.176 0.000 1.076 200 A HN -0.008 nan 8.150 nan 0.000 0.490 201 D N 0.881 121.334 120.400 0.088 0.000 2.368 201 D HA 0.347 4.987 4.640 0.000 0.000 0.240 201 D C 0.908 177.268 176.300 0.100 0.000 1.169 201 D CA 0.682 54.724 54.000 0.071 0.000 0.906 201 D CB 0.607 41.431 40.800 0.039 0.000 1.187 201 D HN 0.663 nan 8.370 nan 0.000 0.435 202 T N -1.408 113.204 114.554 0.096 0.000 2.828 202 T HA 0.070 4.420 4.350 0.000 0.000 0.290 202 T C 1.296 176.096 174.700 0.167 0.000 1.019 202 T CA -0.676 61.508 62.100 0.139 0.000 1.031 202 T CB 0.384 69.330 68.868 0.130 0.000 1.001 202 T HN 0.260 nan 8.240 nan 0.000 0.531 203 F N 2.900 122.902 119.950 0.087 0.000 2.065 203 F HA 0.033 4.560 4.527 0.000 0.000 0.298 203 F C -0.966 174.890 175.800 0.093 0.000 1.112 203 F CA 1.209 59.269 58.000 0.101 0.000 1.212 203 F CB -1.575 37.469 39.000 0.073 0.000 0.975 203 F HN 0.471 nan 8.300 nan 0.000 0.476 204 P HA -0.210 nan 4.420 nan 0.000 0.215 204 P C 1.364 178.568 177.300 -0.161 0.000 1.153 204 P CA 2.184 65.212 63.100 -0.121 0.000 0.853 204 P CB -0.226 31.548 31.700 0.123 0.000 0.788 205 Q N -0.768 118.995 119.800 -0.063 0.000 2.084 205 Q HA -0.104 4.237 4.340 0.000 0.000 0.202 205 Q C 2.085 177.996 176.000 -0.148 0.000 0.978 205 Q CA 1.304 57.063 55.803 -0.074 0.000 0.844 205 Q CB -0.825 27.902 28.738 -0.018 0.000 0.898 205 Q HN 0.137 nan 8.270 nan 0.000 0.426 206 V N 0.929 120.739 119.914 -0.173 0.000 2.358 206 V HA -0.234 3.886 4.120 0.000 0.000 0.246 206 V C 2.156 178.014 176.094 -0.395 0.000 1.047 206 V CA 1.316 63.485 62.300 -0.218 0.000 1.035 206 V CB -0.523 31.255 31.823 -0.075 0.000 0.658 206 V HN 0.276 nan 8.190 nan 0.000 0.452 207 L N 0.480 121.390 121.223 -0.521 0.000 2.042 207 L HA -0.187 4.153 4.340 0.000 0.000 0.210 207 L C 2.434 179.116 176.870 -0.314 0.000 1.076 207 L CA 2.118 56.674 54.840 -0.472 0.000 0.749 207 L CB -0.659 41.063 42.059 -0.562 0.000 0.893 207 L HN 0.208 nan 8.230 nan 0.000 0.432 208 K N 0.073 120.318 120.400 -0.258 0.000 2.103 208 K HA -0.191 4.129 4.320 0.000 0.000 0.207 208 K C 2.023 178.488 176.600 -0.225 0.000 1.048 208 K CA 1.706 57.874 56.287 -0.198 0.000 0.930 208 K CB -0.144 32.268 32.500 -0.147 0.000 0.716 208 K HN 0.373 nan 8.250 nan 0.000 0.444 209 K N -0.492 119.754 120.400 -0.257 0.000 2.062 209 K HA -0.035 4.285 4.320 0.000 0.000 0.205 209 K C 2.011 178.394 176.600 -0.361 0.000 1.051 209 K CA 1.268 57.387 56.287 -0.280 0.000 0.941 209 K CB -0.193 32.154 32.500 -0.254 0.000 0.719 209 K HN -0.072 nan 8.250 nan 0.000 0.440 210 V N 2.186 121.837 119.914 -0.439 0.000 2.287 210 V HA -0.271 3.849 4.120 0.000 0.000 0.248 210 V C 2.241 178.104 176.094 -0.384 0.000 1.053 210 V CA 1.736 63.745 62.300 -0.486 0.000 1.027 210 V CB -0.441 30.944 31.823 -0.730 0.000 0.646 210 V HN 0.269 nan 8.190 nan 0.000 0.447 211 I N 0.075 120.450 120.570 -0.324 0.000 2.226 211 I HA -0.237 3.933 4.170 0.000 0.000 0.245 211 I C 2.258 178.205 176.117 -0.284 0.000 1.100 211 I CA 1.575 62.694 61.300 -0.301 0.000 1.374 211 I CB -0.502 37.373 38.000 -0.208 0.000 1.057 211 I HN 0.327 nan 8.210 nan 0.000 0.413 212 D N 0.925 121.166 120.400 -0.265 0.000 2.144 212 D HA -0.039 4.601 4.640 0.000 0.000 0.199 212 D C 1.272 177.396 176.300 -0.293 0.000 0.984 212 D CA 0.816 54.669 54.000 -0.245 0.000 0.834 212 D CB -0.281 40.388 40.800 -0.219 0.000 0.955 212 D HN 0.185 nan 8.370 nan 0.000 0.465 216 L N 1.782 122.903 121.223 -0.170 0.000 2.046 216 L HA -0.091 4.250 4.340 0.000 0.000 0.208 216 L C 1.486 178.302 176.870 -0.090 0.000 1.077 216 L CA 1.218 55.982 54.840 -0.126 0.000 0.747 216 L CB -0.163 41.806 42.059 -0.150 0.000 0.896 216 L HN 0.035 nan 8.230 nan 0.000 0.432 217 K N 0.490 120.815 120.400 -0.126 0.000 2.505 217 K HA 0.026 4.346 4.320 0.000 0.000 0.192 217 K C 0.144 176.719 176.600 -0.041 0.000 1.025 217 K CA 0.143 56.362 56.287 -0.114 0.000 1.086 217 K CB -0.120 32.237 32.500 -0.238 0.000 0.840 217 K HN 0.304 nan 8.250 nan 0.000 0.514 218 E N 0.507 120.675 120.200 -0.054 0.000 2.637 218 E HA -0.209 4.141 4.350 0.000 0.000 0.265 218 E C -0.683 175.920 176.600 0.004 0.000 1.073 218 E CA 0.152 56.544 56.400 -0.012 0.000 0.778 218 E CB -2.096 27.619 29.700 0.024 0.000 1.362 218 E HN 0.283 nan 8.360 nan 0.000 0.413 219 L N 0.207 121.329 121.223 -0.168 0.000 2.410 219 L HA 0.242 4.582 4.340 0.000 0.000 0.273 219 L C 1.776 178.529 176.870 -0.195 0.000 1.152 219 L CA 1.101 55.745 54.840 -0.326 0.000 0.855 219 L CB 0.574 42.040 42.059 -0.988 0.000 1.129 219 L HN 0.407 nan 8.230 nan 0.000 0.463 220 G N 1.464 110.371 108.800 0.177 0.000 2.268 220 G HA2 -0.357 3.603 3.960 0.000 0.000 0.240 220 G HA3 -0.357 3.603 3.960 0.000 0.000 0.240 220 G C 0.758 175.749 174.900 0.151 0.000 1.010 220 G CA 0.739 46.028 45.100 0.314 0.000 0.618 220 G HN 0.707 nan 8.290 nan 0.000 0.516 221 T N -1.802 112.791 114.554 0.063 0.000 3.252 221 T HA 0.315 4.665 4.350 0.000 0.000 0.233 221 T C 1.911 176.593 174.700 -0.030 0.000 0.975 221 T CA 1.513 63.621 62.100 0.013 0.000 1.318 221 T CB -0.043 68.811 68.868 -0.022 0.000 1.014 221 T HN 0.329 nan 8.240 nan 0.000 0.418 222 K N -0.053 120.275 120.400 -0.120 0.000 2.116 222 K HA 0.063 4.383 4.320 0.000 0.000 0.203 222 K C -0.460 175.934 176.600 -0.343 0.000 1.052 222 K CA 0.626 56.724 56.287 -0.315 0.000 0.952 222 K CB 0.061 32.223 32.500 -0.564 0.000 0.729 222 K HN 0.437 nan 8.250 nan 0.000 0.446 223 Y N 0.974 121.353 120.300 0.131 0.000 2.393 223 Y HA 0.299 4.849 4.550 0.000 0.000 0.341 223 Y C -0.430 175.632 175.900 0.269 0.000 0.988 223 Y CA -1.180 57.052 58.100 0.220 0.000 1.078 223 Y CB 1.518 40.180 38.460 0.336 0.000 1.203 223 Y HN -0.194 nan 8.280 nan 0.000 0.453 224 K N 3.730 124.386 120.400 0.426 0.000 2.322 224 K HA 0.360 4.680 4.320 0.000 0.000 0.283 224 K C -1.324 175.553 176.600 0.462 0.000 1.042 224 K CA -0.149 56.360 56.287 0.369 0.000 0.958 224 K CB 0.416 33.059 32.500 0.239 0.000 0.984 224 K HN 0.729 nan 8.250 nan 0.000 0.473 225 Y N -0.378 120.050 120.300 0.214 0.000 2.689 225 Y HA 0.637 5.187 4.550 0.000 0.000 0.333 225 Y C -1.211 174.632 175.900 -0.093 0.000 1.190 225 Y CA -1.111 57.051 58.100 0.103 0.000 1.063 225 Y CB 1.621 40.150 38.460 0.115 0.000 1.294 225 Y HN 0.486 nan 8.280 nan 0.000 0.466 226 S N 1.256 116.692 115.700 -0.440 0.000 2.537 226 S HA 0.594 5.064 4.470 0.000 0.000 0.270 226 S C -1.858 172.638 174.600 -0.173 0.000 1.142 226 S CA -0.865 56.968 58.200 -0.613 0.000 0.870 226 S CB 1.050 63.491 63.200 -1.264 0.000 1.112 226 S HN 0.862 nan 8.310 nan 0.000 0.466 227 L N 3.513 124.720 121.223 -0.026 0.000 2.371 227 L HA 0.609 4.949 4.340 0.000 0.000 0.272 227 L C -0.300 176.643 176.870 0.122 0.000 1.124 227 L CA -0.566 54.358 54.840 0.140 0.000 0.816 227 L CB 1.176 43.388 42.059 0.255 0.000 1.129 227 L HN 0.652 nan 8.230 nan 0.000 0.448 228 L N 2.844 124.135 121.223 0.113 0.000 2.410 228 L HA 0.671 5.011 4.340 0.000 0.000 0.270 228 L C -0.426 176.499 176.870 0.092 0.000 0.983 228 L CA -0.026 54.889 54.840 0.124 0.000 0.822 228 L CB 2.225 44.332 42.059 0.080 0.000 1.285 228 L HN 0.765 nan 8.230 nan 0.000 0.409 229 T N -0.806 113.823 114.554 0.124 0.000 2.901 229 T HA 0.393 4.743 4.350 0.000 0.000 0.293 229 T C -0.940 173.816 174.700 0.093 0.000 1.084 229 T CA -0.735 61.394 62.100 0.048 0.000 1.008 229 T CB 1.714 70.547 68.868 -0.058 0.000 1.170 229 T HN 0.536 nan 8.240 nan 0.000 0.509 230 D N 0.097 120.532 120.400 0.059 0.000 2.500 230 D HA 0.537 5.177 4.640 0.000 0.000 0.219 230 D C 0.844 177.175 176.300 0.052 0.000 1.137 230 D CA 1.124 55.157 54.000 0.055 0.000 0.946 230 D CB -0.519 40.301 40.800 0.033 0.000 1.022 230 D HN 1.186 nan 8.370 nan 0.000 0.518 231 G N 1.954 110.800 108.800 0.075 0.000 2.526 231 G HA2 -0.083 3.877 3.960 0.000 0.000 0.250 231 G HA3 -0.083 3.877 3.960 0.000 0.000 0.250 231 G C 0.310 175.312 174.900 0.169 0.000 1.289 231 G CA -0.052 45.079 45.100 0.052 0.000 0.947 231 G HN 0.953 nan 8.290 nan 0.000 0.517 232 S N -2.037 113.766 115.700 0.171 0.000 2.819 232 S HA 0.284 4.754 4.470 0.000 0.000 0.249 232 S C 0.954 175.754 174.600 0.333 0.000 1.030 232 S CA 0.656 59.066 58.200 0.350 0.000 1.052 232 S CB 0.119 63.574 63.200 0.425 0.000 1.017 232 S HN 0.687 nan 8.310 nan 0.000 0.576 233 W N 2.929 124.211 121.300 -0.031 0.000 2.481 233 W HA 0.347 5.007 4.660 0.000 0.000 0.293 233 W C 0.722 177.125 176.519 -0.193 0.000 1.201 233 W CA -0.520 56.707 57.345 -0.196 0.000 1.328 233 W CB -0.909 28.420 29.460 -0.218 0.000 1.112 233 W HN 0.257 nan 8.180 nan 0.000 0.546 237 K N 0.114 120.378 120.400 -0.226 0.000 2.344 237 K HA 0.437 4.757 4.320 0.000 0.000 0.229 237 K C 1.093 177.472 176.600 -0.369 0.000 1.112 237 K CA 0.525 56.548 56.287 -0.439 0.000 0.850 237 K CB -0.168 31.787 32.500 -0.908 0.000 1.311 237 K HN 0.135 nan 8.250 nan 0.000 0.448 238 F N 1.877 121.707 119.950 -0.200 0.000 2.075 238 F HA -0.134 4.393 4.527 0.000 0.000 0.297 238 F C 2.265 177.811 175.800 -0.423 0.000 1.113 238 F CA 0.813 58.629 58.000 -0.307 0.000 1.218 238 F CB -0.829 37.983 39.000 -0.313 0.000 0.984 238 F HN 0.118 nan 8.300 nan 0.000 0.472 239 L N 0.601 121.713 121.223 -0.186 0.000 2.093 239 L HA -0.175 4.165 4.340 0.000 0.000 0.208 239 L C 2.194 179.032 176.870 -0.054 0.000 1.085 239 L CA 1.597 56.286 54.840 -0.253 0.000 0.755 239 L CB -1.155 40.855 42.059 -0.081 0.000 0.904 239 L HN 0.104 nan 8.230 nan 0.000 0.435 240 N N 0.414 119.170 118.700 0.094 0.000 2.025 240 N HA -0.234 4.506 4.740 0.000 0.000 0.194 240 N C 1.860 177.372 175.510 0.004 0.000 1.044 240 N CA 2.450 55.576 53.050 0.127 0.000 0.851 240 N CB -0.330 38.155 38.487 -0.004 0.000 1.036 240 N HN 0.503 nan 8.380 nan 0.000 0.422 241 I N 0.401 120.925 120.570 -0.077 0.000 2.179 241 I HA -0.253 3.917 4.170 0.000 0.000 0.242 241 I C 2.486 178.525 176.117 -0.130 0.000 1.088 241 I CA 1.054 62.299 61.300 -0.092 0.000 1.357 241 I CB -0.366 37.581 38.000 -0.088 0.000 1.051 241 I HN 0.226 nan 8.210 nan 0.000 0.409 242 Q N 0.584 120.242 119.800 -0.237 0.000 2.096 242 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 242 Q C 2.275 178.110 176.000 -0.274 0.000 0.982 242 Q CA 2.150 57.713 55.803 -0.401 0.000 0.850 242 Q CB -0.540 27.673 28.738 -0.875 0.000 0.901 242 Q HN 0.557 nan 8.270 nan 0.000 0.422 243 C N 0.179 119.390 119.300 -0.149 0.000 2.435 243 C HA -0.082 4.378 4.460 0.000 0.000 0.279 243 C C 2.470 177.489 174.990 0.047 0.000 1.321 243 C CA 0.720 59.750 59.018 0.020 0.000 1.752 243 C CB -0.858 26.930 27.740 0.080 0.000 1.959 243 C HN 0.597 nan 8.230 nan 0.000 0.500 244 Q N 0.499 120.310 119.800 0.018 0.000 2.046 244 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 244 Q C 2.227 178.238 176.000 0.017 0.000 0.975 244 Q CA 1.264 57.079 55.803 0.021 0.000 0.836 244 Q CB -0.255 28.479 28.738 -0.006 0.000 0.896 244 Q HN 0.658 nan 8.270 nan 0.000 0.428 245 L N 0.128 121.340 121.223 -0.019 0.000 2.083 245 L HA -0.155 4.185 4.340 0.000 0.000 0.209 245 L C 2.071 178.968 176.870 0.044 0.000 1.083 245 L CA 0.875 55.706 54.840 -0.015 0.000 0.752 245 L CB -0.231 41.790 42.059 -0.064 0.000 0.899 245 L HN 0.081 nan 8.230 nan 0.000 0.433 246 S N -0.728 115.022 115.700 0.083 0.000 2.593 246 S HA 0.088 4.558 4.470 0.000 0.000 0.217 246 S C 0.385 175.146 174.600 0.269 0.000 0.966 246 S CA -0.240 58.079 58.200 0.198 0.000 0.914 246 S CB 0.040 63.418 63.200 0.297 0.000 0.776 246 S HN 0.287 nan 8.310 nan 0.000 0.523 247 R N 0.362 120.977 120.500 0.192 0.000 3.422 247 R HA -0.153 4.187 4.340 0.000 0.000 0.267 247 R C -0.924 175.530 176.300 0.258 0.000 1.074 247 R CA 0.463 56.697 56.100 0.224 0.000 0.718 247 R CB -2.650 27.799 30.300 0.249 0.000 1.157 247 R HN 0.391 nan 8.270 nan 0.000 0.440 248 L N 0.802 122.110 121.223 0.142 0.000 2.331 248 L HA 0.390 4.730 4.340 0.000 0.000 0.275 248 L C 1.028 177.937 176.870 0.066 0.000 1.022 248 L CA -0.805 54.054 54.840 0.031 0.000 0.812 248 L CB 1.509 43.558 42.059 -0.017 0.000 1.257 248 L HN -0.103 nan 8.230 nan 0.000 0.435 249 K N 1.402 121.833 120.400 0.052 0.000 2.436 249 K HA -0.007 4.313 4.320 0.000 0.000 0.275 249 K C -0.657 176.003 176.600 0.100 0.000 0.999 249 K CA 0.016 56.350 56.287 0.078 0.000 0.980 249 K CB 0.459 32.991 32.500 0.053 0.000 0.919 249 K HN 0.366 nan 8.250 nan 0.000 0.484 250 Y N 4.899 125.205 120.300 0.010 0.000 2.465 250 Y HA 0.031 4.581 4.550 0.000 0.000 0.331 250 Y C -1.851 174.044 175.900 -0.008 0.000 1.102 250 Y CA -1.706 56.395 58.100 0.002 0.000 1.358 250 Y CB 0.470 38.925 38.460 -0.009 0.000 1.213 250 Y HN 0.411 nan 8.280 nan 0.000 0.525 251 P HA 0.083 nan 4.420 nan 0.000 0.271 251 P C -2.385 174.860 177.300 -0.092 0.000 1.233 251 P CA -1.297 61.712 63.100 -0.151 0.000 0.764 251 P CB 1.185 32.728 31.700 -0.262 0.000 0.825 252 P HA -0.237 nan 4.420 nan 0.000 0.217 252 P C 1.392 178.776 177.300 0.140 0.000 1.158 252 P CA 1.519 64.707 63.100 0.147 0.000 0.887 252 P CB -0.598 31.196 31.700 0.156 0.000 0.792 253 F N -0.602 119.441 119.950 0.154 0.000 2.287 253 F HA -0.045 4.482 4.527 0.000 0.000 0.301 253 F C 1.555 177.474 175.800 0.199 0.000 1.069 253 F CA 1.075 59.178 58.000 0.171 0.000 1.372 253 F CB -1.351 37.772 39.000 0.205 0.000 1.056 253 F HN -0.144 nan 8.300 nan 0.000 0.523 254 A N 0.004 122.483 122.820 -0.567 0.000 2.507 254 A HA 0.260 4.580 4.320 0.000 0.000 0.270 254 A C 1.721 179.486 177.584 0.302 0.000 1.318 254 A CA -0.390 51.462 52.037 -0.309 0.000 0.924 254 A CB -0.599 17.943 19.000 -0.763 0.000 1.061 254 A HN 0.417 nan 8.150 nan 0.000 0.516 255 K N 0.126 120.729 120.400 0.338 0.000 2.426 255 K HA 0.097 4.417 4.320 0.000 0.000 0.193 255 K C -0.255 176.568 176.600 0.372 0.000 1.028 255 K CA 0.696 57.223 56.287 0.400 0.000 1.047 255 K CB 0.196 32.838 32.500 0.237 0.000 0.821 255 K HN 0.324 nan 8.250 nan 0.000 0.513 256 K N 0.125 120.739 120.400 0.358 0.000 2.468 256 K HA 0.310 4.630 4.320 0.000 0.000 0.252 256 K C -1.413 175.384 176.600 0.328 0.000 0.932 256 K CA -0.864 55.517 56.287 0.157 0.000 0.794 256 K CB 1.798 34.319 32.500 0.036 0.000 1.241 256 K HN -0.025 nan 8.250 nan 0.000 0.428 257 W N 1.450 122.768 121.300 0.031 0.000 2.988 257 W HA 0.589 5.249 4.660 -0.000 0.000 0.355 257 W C -1.643 174.885 176.519 0.015 0.000 1.233 257 W CA -1.077 56.279 57.345 0.017 0.000 1.176 257 W CB 0.333 29.823 29.460 0.050 0.000 1.477 257 W HN 0.266 nan 8.180 nan 0.000 0.582 258 I N 3.443 124.145 120.570 0.220 0.000 2.297 258 I HA 0.129 4.299 4.170 0.000 0.000 0.291 258 I C 0.005 176.294 176.117 0.287 0.000 1.033 258 I CA -0.658 60.724 61.300 0.136 0.000 1.253 258 I CB 0.665 38.721 38.000 0.095 0.000 1.396 258 I HN 0.397 nan 8.210 nan 0.000 0.476 259 N N 7.217 126.057 118.700 0.233 0.000 2.415 259 N HA 0.135 4.875 4.740 0.000 0.000 0.246 259 N C 0.612 176.225 175.510 0.171 0.000 1.078 259 N CA 0.096 53.312 53.050 0.276 0.000 0.942 259 N CB 1.003 39.647 38.487 0.261 0.000 1.140 259 N HN 0.719 nan 8.380 nan 0.000 0.501 260 I N 3.762 124.427 120.570 0.159 0.000 2.394 260 I HA -0.175 3.995 4.170 0.000 0.000 0.251 260 I C 1.986 178.202 176.117 0.165 0.000 1.136 260 I CA 0.843 62.230 61.300 0.146 0.000 1.425 260 I CB 0.187 38.263 38.000 0.127 0.000 1.079 260 I HN 0.527 nan 8.210 nan 0.000 0.425 261 R N 0.528 121.100 120.500 0.119 0.000 2.091 261 R HA -0.247 4.093 4.340 0.000 0.000 0.238 261 R C 2.333 178.725 176.300 0.154 0.000 1.136 261 R CA 1.825 57.982 56.100 0.094 0.000 0.959 261 R CB -0.309 30.007 30.300 0.026 0.000 0.856 261 R HN 0.333 nan 8.270 nan 0.000 0.437 262 K N 0.299 120.777 120.400 0.131 0.000 2.001 262 K HA -0.090 4.230 4.320 0.000 0.000 0.208 262 K C 2.119 178.805 176.600 0.144 0.000 1.048 262 K CA 1.734 58.093 56.287 0.119 0.000 0.932 262 K CB 0.016 32.564 32.500 0.080 0.000 0.715 262 K HN -0.010 nan 8.250 nan 0.000 0.437 263 S N 0.233 116.018 115.700 0.142 0.000 2.368 263 S HA -0.243 4.227 4.470 0.000 0.000 0.226 263 S C 1.654 176.372 174.600 0.196 0.000 1.044 263 S CA 1.812 60.091 58.200 0.131 0.000 1.062 263 S CB -0.661 62.602 63.200 0.106 0.000 0.931 263 S HN 0.458 nan 8.310 nan 0.000 0.440 264 Y N 2.085 122.470 120.300 0.142 0.000 2.081 264 Y HA -0.195 4.355 4.550 0.000 0.000 0.280 264 Y C 2.537 178.591 175.900 0.256 0.000 1.163 264 Y CA 1.637 59.892 58.100 0.259 0.000 1.135 264 Y CB -1.041 37.571 38.460 0.253 0.000 0.970 264 Y HN 0.262 nan 8.280 nan 0.000 0.498 265 G N -0.283 108.797 108.800 0.466 0.000 2.513 265 G HA2 -0.386 3.574 3.960 0.000 0.000 0.219 265 G HA3 -0.386 3.574 3.960 0.000 0.000 0.219 265 G C 1.290 176.281 174.900 0.152 0.000 1.160 265 G CA 1.535 46.814 45.100 0.298 0.000 0.767 265 G HN 0.590 nan 8.290 nan 0.000 0.571 266 N N -0.718 118.055 118.700 0.121 0.000 2.207 266 N HA 0.009 4.749 4.740 0.000 0.000 0.182 266 N C 1.857 177.382 175.510 0.026 0.000 1.020 266 N CA 0.712 53.800 53.050 0.064 0.000 0.858 266 N CB -0.204 38.322 38.487 0.065 0.000 0.991 266 N HN 0.287 nan 8.380 nan 0.000 0.427 267 F N 0.781 120.625 119.950 -0.176 0.000 2.075 267 F HA -0.139 4.388 4.527 -0.000 0.000 0.297 267 F C 1.280 176.809 175.800 -0.453 0.000 1.113 267 F CA 1.425 59.200 58.000 -0.374 0.000 1.218 267 F CB -0.284 38.369 39.000 -0.578 0.000 0.984 267 F HN 0.039 nan 8.300 nan 0.000 0.472 268 Y N 0.042 120.179 120.300 -0.272 0.000 2.523 268 Y HA 0.198 4.748 4.550 0.000 0.000 0.279 268 Y C 0.782 176.550 175.900 -0.220 0.000 1.139 268 Y CA 0.111 57.987 58.100 -0.373 0.000 1.296 268 Y CB -0.337 37.842 38.460 -0.468 0.000 1.045 268 Y HN -0.033 nan 8.280 nan 0.000 0.538 269 K N 0.147 120.532 120.400 -0.024 0.000 3.224 269 K HA -0.089 4.231 4.320 0.000 0.000 0.270 269 K C -0.937 175.687 176.600 0.041 0.000 1.165 269 K CA 0.538 56.821 56.287 -0.006 0.000 0.801 269 K CB -2.072 30.398 32.500 -0.051 0.000 1.286 269 K HN 0.173 nan 8.250 nan 0.000 0.500 270 V N -2.424 117.547 119.914 0.095 0.000 2.864 270 V HA 0.731 4.851 4.120 0.000 0.000 0.314 270 V C -2.015 174.145 176.094 0.110 0.000 1.073 270 V CA -2.145 60.222 62.300 0.112 0.000 0.956 270 V CB 1.588 33.513 31.823 0.170 0.000 1.023 270 V HN -0.013 nan 8.190 nan 0.000 0.435 271 P HA 0.119 nan 4.420 nan 0.000 0.269 271 P C 0.620 177.964 177.300 0.074 0.000 1.217 271 P CA -0.161 62.977 63.100 0.064 0.000 0.783 271 P CB 0.751 32.477 31.700 0.044 0.000 0.898 272 R N 1.545 122.078 120.500 0.055 0.000 2.105 272 R HA -0.141 4.199 4.340 0.000 0.000 0.239 272 R C 1.999 178.312 176.300 0.021 0.000 1.135 272 R CA 2.165 58.291 56.100 0.044 0.000 0.967 272 R CB -0.551 29.766 30.300 0.028 0.000 0.861 272 R HN 0.639 nan 8.270 nan 0.000 0.442 273 S N -0.130 115.580 115.700 0.016 0.000 2.474 273 S HA -0.060 4.410 4.470 0.000 0.000 0.235 273 S C 1.335 175.933 174.600 -0.004 0.000 0.997 273 S CA 0.500 58.699 58.200 -0.001 0.000 0.949 273 S CB 0.171 63.374 63.200 0.004 0.000 0.766 273 S HN 0.338 nan 8.310 nan 0.000 0.517 274 Q N 1.555 121.367 119.800 0.020 0.000 2.322 274 Q HA 0.121 4.461 4.340 0.000 0.000 0.203 274 Q C 1.326 177.305 176.000 -0.034 0.000 0.923 274 Q CA 1.006 56.823 55.803 0.024 0.000 0.949 274 Q CB 0.027 28.817 28.738 0.086 0.000 1.039 274 Q HN 0.888 nan 8.270 nan 0.000 0.496 275 T N -3.825 110.683 114.554 -0.076 0.000 3.085 275 T HA 0.216 4.566 4.350 0.000 0.000 0.264 275 T C 0.509 175.082 174.700 -0.211 0.000 1.019 275 T CA -0.443 61.524 62.100 -0.222 0.000 0.910 275 T CB 0.353 69.181 68.868 -0.066 0.000 1.059 275 T HN -0.080 nan 8.240 nan 0.000 0.542 276 K N 1.215 121.533 120.400 -0.138 0.000 2.489 276 K HA 0.092 4.412 4.320 0.000 0.000 0.278 276 K C 1.112 177.637 176.600 -0.125 0.000 1.000 276 K CA -0.388 55.833 56.287 -0.109 0.000 1.012 276 K CB 0.740 33.197 32.500 -0.071 0.000 0.903 276 K HN 0.018 nan 8.250 nan 0.000 0.485 277 L N 4.022 125.193 121.223 -0.086 0.000 2.034 277 L HA -0.282 4.058 4.340 0.000 0.000 0.217 277 L C 1.978 178.826 176.870 -0.036 0.000 1.077 277 L CA 2.133 56.940 54.840 -0.056 0.000 0.769 277 L CB -0.823 41.241 42.059 0.009 0.000 0.890 277 L HN 0.791 nan 8.230 nan 0.000 0.435 278 T N 0.111 114.650 114.554 -0.026 0.000 2.684 278 T HA -0.117 4.233 4.350 0.000 0.000 0.267 278 T C 1.185 175.868 174.700 -0.029 0.000 1.036 278 T CA 1.435 63.527 62.100 -0.012 0.000 1.148 278 T CB -0.320 68.535 68.868 -0.023 0.000 0.863 278 T HN 0.244 nan 8.240 nan 0.000 0.436 282 E N 1.542 121.744 120.200 0.004 0.000 2.058 282 E HA -0.219 4.131 4.350 0.000 0.000 0.194 282 E C 1.470 178.071 176.600 0.002 0.000 0.997 282 E CA 1.356 57.759 56.400 0.005 0.000 0.801 282 E CB 0.291 29.991 29.700 0.002 0.000 0.746 282 E HN 0.190 nan 8.360 nan 0.000 0.450 283 K N 0.230 120.633 120.400 0.005 0.000 2.211 283 K HA -0.075 4.245 4.320 0.000 0.000 0.203 283 K C 2.093 178.673 176.600 -0.034 0.000 1.050 283 K CA 0.553 56.837 56.287 -0.005 0.000 0.945 283 K CB -0.138 32.379 32.500 0.029 0.000 0.732 283 K HN 0.261 nan 8.250 nan 0.000 0.451 284 L N 0.129 121.345 121.223 -0.013 0.000 2.591 284 L HA 0.058 4.398 4.340 0.000 0.000 0.228 284 L C 0.910 177.778 176.870 -0.003 0.000 1.133 284 L CA 0.132 54.961 54.840 -0.019 0.000 0.880 284 L CB -0.388 41.687 42.059 0.026 0.000 1.033 284 L HN 0.254 nan 8.230 nan 0.000 0.450 288 Y N 1.466 121.752 120.300 -0.023 0.000 2.480 288 Y HA 0.170 4.720 4.550 0.000 0.000 0.341 288 Y C -0.189 175.697 175.900 -0.024 0.000 1.031 288 Y CA 0.322 58.404 58.100 -0.030 0.000 1.295 288 Y CB 0.474 38.909 38.460 -0.042 0.000 1.162 288 Y HN 0.052 nan 8.280 nan 0.000 0.523 289 D N 5.082 125.367 120.400 -0.192 0.000 2.232 289 D HA 0.490 5.130 4.640 0.000 0.000 0.242 289 D C 0.482 176.783 176.300 0.001 0.000 1.093 289 D CA 1.008 54.974 54.000 -0.057 0.000 0.845 289 D CB 1.435 42.172 40.800 -0.105 0.000 1.124 289 D HN 0.990 nan 8.370 nan 0.000 0.467 290 G N 1.986 110.866 108.800 0.134 0.000 2.568 290 G HA2 -0.223 3.737 3.960 0.000 0.000 0.222 290 G HA3 -0.223 3.737 3.960 0.000 0.000 0.222 290 G C -0.282 174.784 174.900 0.277 0.000 1.321 290 G CA -0.782 44.416 45.100 0.163 0.000 0.893 290 G HN 0.606 nan 8.290 nan 0.000 0.569 291 R N 0.983 121.610 120.500 0.212 0.000 2.308 291 R HA 0.487 4.827 4.340 0.000 0.000 0.305 291 R C -2.196 174.160 176.300 0.093 0.000 1.053 291 R CA -1.457 54.715 56.100 0.121 0.000 0.957 291 R CB 0.714 31.064 30.300 0.083 0.000 1.022 291 R HN 0.319 nan 8.270 nan 0.000 0.461 292 P HA 0.028 nan 4.420 nan 0.000 0.272 292 P C -0.844 176.373 177.300 -0.140 0.000 1.223 292 P CA 0.243 63.083 63.100 -0.434 0.000 0.784 292 P CB 0.402 31.788 31.700 -0.523 0.000 0.923 293 H N -3.031 116.038 119.070 -0.002 0.000 3.141 293 H HA -0.201 4.355 4.556 0.000 0.000 0.260 293 H C 0.365 175.729 175.328 0.060 0.000 1.132 293 H CA 0.545 56.611 56.048 0.029 0.000 1.171 293 H CB -1.873 27.878 29.762 -0.017 0.000 1.274 293 H HN 0.554 nan 8.280 nan 0.000 0.329 294 C N 1.371 120.757 119.300 0.144 0.000 2.303 294 C HA 0.593 5.053 4.460 0.000 0.000 0.341 294 C C 2.218 177.285 174.990 0.128 0.000 1.244 294 C CA 0.213 59.318 59.018 0.146 0.000 1.765 294 C CB 0.081 27.902 27.740 0.135 0.000 2.379 294 C HN 0.537 nan 8.230 nan 0.000 0.530 295 G N 4.376 113.249 108.800 0.121 0.000 2.442 295 G HA2 -0.179 3.781 3.960 0.000 0.000 0.219 295 G HA3 -0.179 3.781 3.960 0.000 0.000 0.219 295 G C 1.165 176.092 174.900 0.045 0.000 1.141 295 G CA 1.154 46.304 45.100 0.084 0.000 0.763 295 G HN 0.793 nan 8.290 nan 0.000 0.554 296 L N 1.172 122.418 121.223 0.039 0.000 1.976 296 L HA -0.031 4.309 4.340 0.000 0.000 0.209 296 L C 2.191 179.058 176.870 -0.005 0.000 1.071 296 L CA 2.326 57.170 54.840 0.006 0.000 0.746 296 L CB -0.754 41.303 42.059 -0.004 0.000 0.890 296 L HN 0.103 nan 8.230 nan 0.000 0.432 297 D N -0.517 119.894 120.400 0.019 0.000 2.149 297 D HA -0.204 4.436 4.640 0.000 0.000 0.198 297 D C 1.885 178.144 176.300 -0.069 0.000 0.990 297 D CA 1.535 55.529 54.000 -0.011 0.000 0.839 297 D CB -0.210 40.635 40.800 0.076 0.000 0.948 297 D HN 0.479 nan 8.370 nan 0.000 0.460 298 D N -0.390 120.028 120.400 0.030 0.000 2.097 298 D HA -0.084 4.556 4.640 0.000 0.000 0.195 298 D C 2.016 178.290 176.300 -0.044 0.000 0.989 298 D CA 1.276 55.291 54.000 0.026 0.000 0.827 298 D CB 0.142 40.996 40.800 0.089 0.000 0.966 298 D HN -0.056 nan 8.370 nan 0.000 0.456 299 S N -0.114 115.568 115.700 -0.030 0.000 2.370 299 S HA -0.178 4.292 4.470 0.000 0.000 0.226 299 S C 1.767 176.332 174.600 -0.058 0.000 1.033 299 S CA 1.035 59.212 58.200 -0.039 0.000 1.011 299 S CB -0.172 63.009 63.200 -0.032 0.000 0.852 299 S HN 0.240 nan 8.310 nan 0.000 0.457 300 K N 1.263 121.614 120.400 -0.081 0.000 2.026 300 K HA -0.048 4.272 4.320 0.000 0.000 0.208 300 K C 1.952 178.477 176.600 -0.125 0.000 1.048 300 K CA 1.567 57.796 56.287 -0.096 0.000 0.929 300 K CB -0.259 32.179 32.500 -0.103 0.000 0.713 300 K HN 0.299 nan 8.250 nan 0.000 0.439 301 N N 0.563 119.140 118.700 -0.204 0.000 2.069 301 N HA -0.148 4.592 4.740 0.000 0.000 0.191 301 N C 1.628 177.066 175.510 -0.120 0.000 1.031 301 N CA 1.114 54.020 53.050 -0.239 0.000 0.852 301 N CB -0.053 38.151 38.487 -0.472 0.000 1.018 301 N HN 0.017 nan 8.380 nan 0.000 0.423 302 I N 1.268 121.788 120.570 -0.083 0.000 2.151 302 I HA -0.264 3.906 4.170 0.000 0.000 0.243 302 I C 2.354 178.466 176.117 -0.009 0.000 1.080 302 I CA 1.157 62.440 61.300 -0.027 0.000 1.339 302 I CB -1.634 36.360 38.000 -0.009 0.000 1.039 302 I HN 0.145 nan 8.210 nan 0.000 0.409 303 A N 0.653 123.460 122.820 -0.021 0.000 1.902 303 A HA -0.212 4.108 4.320 0.000 0.000 0.217 303 A C 2.465 180.046 177.584 -0.005 0.000 1.181 303 A CA 1.445 53.478 52.037 -0.006 0.000 0.623 303 A CB -0.623 18.369 19.000 -0.015 0.000 0.818 303 A HN 0.342 nan 8.150 nan 0.000 0.443 304 R N -0.537 119.947 120.500 -0.027 0.000 2.127 304 R HA -0.089 4.251 4.340 0.000 0.000 0.238 304 R C 1.896 178.201 176.300 0.008 0.000 1.134 304 R CA 1.624 57.712 56.100 -0.021 0.000 0.975 304 R CB -0.470 29.800 30.300 -0.049 0.000 0.865 304 R HN 0.615 nan 8.270 nan 0.000 0.447 305 I N 0.110 120.693 120.570 0.021 0.000 2.286 305 I HA -0.196 3.974 4.170 0.000 0.000 0.245 305 I C 2.584 178.753 176.117 0.086 0.000 1.104 305 I CA 0.946 62.289 61.300 0.072 0.000 1.397 305 I CB -0.453 37.599 38.000 0.088 0.000 1.072 305 I HN 0.172 nan 8.210 nan 0.000 0.417 306 A N 0.869 123.727 122.820 0.062 0.000 1.883 306 A HA -0.177 4.143 4.320 0.000 0.000 0.217 306 A C 2.462 180.068 177.584 0.035 0.000 1.186 306 A CA 1.978 54.048 52.037 0.056 0.000 0.624 306 A CB -1.058 17.973 19.000 0.052 0.000 0.822 306 A HN 0.227 nan 8.150 nan 0.000 0.444 307 V N 0.451 120.382 119.914 0.027 0.000 2.255 307 V HA -0.188 3.932 4.120 0.000 0.000 0.247 307 V C 1.896 178.000 176.094 0.017 0.000 1.051 307 V CA 2.035 64.344 62.300 0.014 0.000 1.018 307 V CB -0.961 30.867 31.823 0.008 0.000 0.641 307 V HN 0.725 nan 8.190 nan 0.000 0.445 311 Q N 0.979 120.749 119.800 -0.051 0.000 2.077 311 Q HA -0.230 4.110 4.340 0.000 0.000 0.206 311 Q C 0.736 176.738 176.000 0.004 0.000 0.989 311 Q CA 2.078 57.870 55.803 -0.018 0.000 0.853 311 Q CB -0.065 28.678 28.738 0.010 0.000 0.907 311 Q HN 0.385 nan 8.270 nan 0.000 0.418 312 D N -1.159 119.262 120.400 0.035 0.000 2.403 312 D HA -0.011 4.629 4.640 0.000 0.000 0.227 312 D C 0.874 177.238 176.300 0.106 0.000 0.995 312 D CA 1.088 55.166 54.000 0.130 0.000 0.928 312 D CB -0.037 40.956 40.800 0.321 0.000 0.887 312 D HN 0.497 nan 8.370 nan 0.000 0.529 313 G N -0.062 108.707 108.800 -0.052 0.000 2.157 313 G HA2 -0.284 3.676 3.960 0.000 0.000 0.239 313 G HA3 -0.284 3.676 3.960 0.000 0.000 0.239 313 G C 0.484 175.247 174.900 -0.229 0.000 0.982 313 G CA 0.043 45.095 45.100 -0.080 0.000 0.650 313 G HN 0.494 nan 8.290 nan 0.000 0.527 314 C N 1.241 120.175 119.300 -0.609 0.000 2.499 314 C HA 0.619 5.079 4.460 0.000 0.000 0.386 314 C C 1.019 175.731 174.990 -0.463 0.000 1.293 314 C CA -0.352 58.125 59.018 -0.902 0.000 1.884 314 C CB 0.229 26.835 27.740 -1.891 0.000 2.509 314 C HN 0.516 nan 8.230 nan 0.000 0.566 315 E N 5.788 125.808 120.200 -0.300 0.000 1.865 315 E HA 0.255 4.606 4.350 0.000 0.000 0.269 315 E C -0.353 176.229 176.600 -0.032 0.000 1.177 315 E CA -0.239 56.026 56.400 -0.225 0.000 0.932 315 E CB 0.163 29.752 29.700 -0.185 0.000 1.066 315 E HN 0.778 nan 8.360 nan 0.000 0.405 316 L N 5.329 126.585 121.223 0.055 0.000 2.540 316 L HA 0.107 4.447 4.340 0.000 0.000 0.276 316 L C 0.549 177.639 176.870 0.367 0.000 1.212 316 L CA 0.651 55.596 54.840 0.174 0.000 0.893 316 L CB 0.014 42.183 42.059 0.183 0.000 1.138 316 L HN 0.601 nan 8.230 nan 0.000 0.491 317 R N 2.508 123.159 120.500 0.251 0.000 2.734 317 R HA 0.568 4.908 4.340 0.000 0.000 0.271 317 R C -1.098 175.295 176.300 0.156 0.000 1.021 317 R CA -1.123 55.163 56.100 0.309 0.000 0.893 317 R CB 0.978 31.412 30.300 0.223 0.000 1.244 317 R HN 0.224 nan 8.270 nan 0.000 0.464 318 I N 2.617 123.274 120.570 0.144 0.000 2.826 318 I HA -0.100 4.070 4.170 0.000 0.000 0.295 318 I C 0.387 176.480 176.117 -0.040 0.000 1.213 318 I CA 0.771 62.078 61.300 0.012 0.000 1.436 318 I CB 0.414 38.415 38.000 0.002 0.000 1.348 318 I HN 0.912 nan 8.210 nan 0.000 0.570 319 N N 4.075 122.699 118.700 -0.127 0.000 2.116 319 N HA 0.191 4.931 4.740 0.000 0.000 0.230 319 N C -0.384 174.978 175.510 -0.247 0.000 1.326 319 N CA -0.334 52.636 53.050 -0.132 0.000 0.867 319 N CB 0.471 38.925 38.487 -0.055 0.000 1.174 319 N HN 0.579 nan 8.380 nan 0.000 0.506 320 E N -0.146 119.764 120.200 -0.483 0.000 2.390 320 E HA 0.445 4.795 4.350 0.000 0.000 0.277 320 E C -1.415 174.548 176.600 -1.062 0.000 0.939 320 E CA -0.751 55.210 56.400 -0.731 0.000 0.769 320 E CB 2.704 31.880 29.700 -0.875 0.000 1.251 320 E HN 0.302 nan 8.360 nan 0.000 0.450 324 A N 2.774 125.385 122.820 -0.350 0.000 2.665 324 A HA -0.166 4.154 4.320 0.000 0.000 0.301 324 A C 1.567 179.090 177.584 -0.103 0.000 1.509 324 A CA 1.881 53.795 52.037 -0.206 0.000 0.789 324 A CB -2.124 16.786 19.000 -0.149 0.000 1.024 324 A HN 2.143 nan 8.150 nan 0.000 0.460 325 G N -2.009 106.721 108.800 -0.116 0.000 2.323 325 G HA2 -0.160 3.800 3.960 0.000 0.000 0.292 325 G HA3 -0.160 3.800 3.960 0.000 0.000 0.292 325 G C -0.148 174.721 174.900 -0.052 0.000 1.040 325 G CA 0.955 45.992 45.100 -0.105 0.000 0.942 325 G HN 1.384 nan 8.290 nan 0.000 0.506 326 Q N -1.509 118.283 119.800 -0.013 0.000 2.389 326 Q HA 0.624 4.964 4.340 0.000 0.000 0.277 326 Q C -0.022 176.015 176.000 0.061 0.000 1.082 326 Q CA -1.026 54.793 55.803 0.027 0.000 0.810 326 Q CB 2.428 31.190 28.738 0.041 0.000 1.374 326 Q HN 0.346 nan 8.270 nan 0.000 0.422 330 V N 1.498 121.336 119.914 -0.127 0.000 2.623 330 V HA 0.666 4.786 4.120 0.000 0.000 0.304 330 V C 0.396 176.447 176.094 -0.072 0.000 1.054 330 V CA -0.520 61.714 62.300 -0.110 0.000 0.882 330 V CB 1.701 33.443 31.823 -0.135 0.000 1.002 330 V HN 1.139 nan 8.190 nan 0.000 0.424 331 S N 2.920 118.587 115.700 -0.055 0.000 2.563 331 S HA -0.001 4.470 4.470 0.000 0.000 0.294 331 S C 1.475 176.061 174.600 -0.024 0.000 1.279 331 S CA 0.348 58.526 58.200 -0.036 0.000 1.069 331 S CB 0.673 63.854 63.200 -0.031 0.000 0.828 331 S HN 1.153 nan 8.310 nan 0.000 0.497 332 S N 2.999 118.690 115.700 -0.015 0.000 2.496 332 S HA -0.026 4.444 4.470 0.000 0.000 0.224 332 S C 1.421 176.021 174.600 0.001 0.000 0.996 332 S CA 0.491 58.690 58.200 -0.002 0.000 0.927 332 S CB -0.293 62.910 63.200 0.004 0.000 0.774 332 S HN 0.915 nan 8.310 nan 0.000 0.524 333 S N 1.405 117.102 115.700 -0.005 0.000 2.679 333 S HA 0.416 4.886 4.470 0.000 0.000 0.233 333 S C 0.183 174.779 174.600 -0.006 0.000 0.951 333 S CA -0.837 57.361 58.200 -0.005 0.000 0.973 333 S CB -0.963 62.233 63.200 -0.007 0.000 0.778 333 S HN 0.539 nan 8.310 nan 0.000 0.477 334 L N -1.524 119.696 121.223 -0.005 0.000 2.322 334 L HA 0.844 5.184 4.340 0.000 0.000 0.269 334 L C -2.698 174.170 176.870 -0.004 0.000 1.012 334 L CA -2.300 52.537 54.840 -0.006 0.000 0.815 334 L CB -0.380 41.674 42.059 -0.008 0.000 1.295 334 L HN -0.202 nan 8.230 nan 0.000 0.438 335 P HA 0.136 nan 4.420 nan 0.000 0.269 335 P C -0.393 176.895 177.300 -0.020 0.000 1.215 335 P CA -0.263 62.829 63.100 -0.012 0.000 0.780 335 P CB 0.424 32.119 31.700 -0.010 0.000 0.898 336 I N 1.781 122.319 120.570 -0.053 0.000 2.662 336 I HA 0.026 4.196 4.170 0.000 0.000 0.285 336 I C 1.062 177.132 176.117 -0.079 0.000 1.161 336 I CA 0.747 61.970 61.300 -0.129 0.000 1.415 336 I CB -1.077 36.757 38.000 -0.277 0.000 1.385 336 I HN 0.450 nan 8.210 nan 0.000 0.552 337 E N 3.977 124.176 120.200 -0.002 0.000 2.246 337 E HA 0.491 4.841 4.350 0.000 0.000 0.266 337 E C -0.058 176.622 176.600 0.132 0.000 0.880 337 E CA -0.624 55.804 56.400 0.046 0.000 0.762 337 E CB 2.094 31.819 29.700 0.042 0.000 1.180 337 E HN 0.765 nan 8.360 nan 0.000 0.416 338 G N 2.099 110.965 108.800 0.110 0.000 2.544 338 G HA2 0.100 4.060 3.960 0.000 0.000 0.242 338 G HA3 0.100 4.060 3.960 0.000 0.000 0.242 338 G C 0.017 174.908 174.900 -0.015 0.000 1.247 338 G CA -0.161 45.000 45.100 0.102 0.000 0.840 338 G HN 0.411 nan 8.290 nan 0.000 0.578 339 T N 3.794 118.200 114.554 -0.246 0.000 2.919 339 T HA 0.326 4.676 4.350 0.000 0.000 0.302 339 T C -1.795 172.878 174.700 -0.045 0.000 1.031 339 T CA -0.522 61.415 62.100 -0.272 0.000 1.127 339 T CB 1.381 69.827 68.868 -0.703 0.000 0.952 339 T HN 0.429 nan 8.240 nan 0.000 0.540 340 P HA 0.183 nan 4.420 nan 0.000 0.272 340 P C -2.655 174.834 177.300 0.315 0.000 1.223 340 P CA -1.667 61.551 63.100 0.197 0.000 0.784 340 P CB -0.539 31.263 31.700 0.170 0.000 0.923 341 P HA 0.079 nan 4.420 nan 0.000 0.265 341 P C -2.190 175.177 177.300 0.111 0.000 1.193 341 P CA -0.872 62.322 63.100 0.157 0.000 0.765 341 P CB -0.994 30.750 31.700 0.073 0.000 0.823 342 P HA 0.156 nan 4.420 nan 0.000 0.271 342 P C -0.363 176.931 177.300 -0.010 0.000 1.218 342 P CA 0.188 63.235 63.100 -0.089 0.000 0.780 342 P CB 0.961 32.285 31.700 -0.626 0.000 0.901 346 H N -0.362 118.645 119.070 -0.105 0.000 2.534 346 H HA 0.502 5.058 4.556 0.000 0.000 0.364 346 H C -0.043 175.165 175.328 -0.199 0.000 1.328 346 H CA -0.112 55.871 56.048 -0.107 0.000 1.415 346 H CB 0.105 29.877 29.762 0.016 0.000 1.573 346 H HN 0.224 nan 8.280 nan 0.000 0.601 347 F N 0.376 120.422 119.950 0.161 0.000 2.443 347 F HA 0.208 4.735 4.527 0.000 0.000 0.353 347 F C 1.285 177.150 175.800 0.108 0.000 1.101 347 F CA -0.133 57.932 58.000 0.108 0.000 1.226 347 F CB 0.455 39.496 39.000 0.067 0.000 1.140 347 F HN 0.135 nan 8.300 nan 0.000 0.557 348 R N 2.854 123.499 120.500 0.242 0.000 2.449 348 R HA 0.062 4.402 4.340 0.000 0.000 0.296 348 R C 0.337 176.729 176.300 0.153 0.000 1.047 348 R CA -0.355 55.839 56.100 0.156 0.000 1.018 348 R CB 0.517 30.887 30.300 0.117 0.000 0.962 348 R HN 0.518 nan 8.270 nan 0.000 0.428 349 K N 0.000 120.470 120.400 0.116 0.000 2.780 349 K HA 0.000 4.320 4.320 0.000 0.000 0.191 349 K CA 0.000 56.342 56.287 0.092 0.000 0.838 349 K CB 0.000 32.542 32.500 0.071 0.000 1.064 349 K HN 0.000 nan 8.250 nan 0.000 0.543