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 1hqo_1_B DATA FIRST_RESID 110 DATA SEQUENCE PLEGYTLFSH RSAPNGFKVA IVLSELGFHY NTIFLDFNLG EHRAPEFVSV DATA SEQUENCE NPNARVPALI DHGXDNLSIW ESGAILLHLV NKYYKETGNP LLWSDDLADQ DATA SEQUENCE SQINAWLFFQ TSGHAPXIGQ ALHFRYFHSQ KIASAVERYT DEVRRVYGVV DATA SEQUENCE EXALAERREA LVXXXXXXXX XXXXXXXXXX XXXXXFDYPV WLVGDKLTIA DATA SEQUENCE DLAFVPWNNV VDRIGINIKI EFPEVYKWTK HXXRRPAVIK ALRGE 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 110 P HA 0.000 nan 4.420 nan 0.000 0.216 110 P C 0.000 177.039 177.300 -0.436 0.000 1.155 110 P CA 0.000 62.759 63.100 -0.568 0.000 0.800 110 P CB 0.000 31.540 31.700 -0.268 0.000 0.726 111 L N -0.150 120.951 121.223 -0.203 0.000 3.366 111 L HA -0.138 4.202 4.340 0.000 0.000 0.240 111 L C -0.011 176.833 176.870 -0.043 0.000 1.308 111 L CA 1.775 56.577 54.840 -0.063 0.000 0.805 111 L CB -1.015 41.022 42.059 -0.037 0.000 1.062 111 L HN 0.313 nan 8.230 nan 0.000 0.474 112 E N -1.595 118.570 120.200 -0.059 0.000 2.321 112 E HA 0.571 4.921 4.350 0.000 0.000 0.281 112 E C 0.100 176.684 176.600 -0.026 0.000 0.910 112 E CA 0.205 56.575 56.400 -0.049 0.000 0.770 112 E CB 1.262 30.939 29.700 -0.039 0.000 1.225 112 E HN 0.145 nan 8.360 nan 0.000 0.417 113 G N 1.759 110.478 108.800 -0.135 0.000 2.482 113 G HA2 -0.122 3.838 3.960 0.000 0.000 0.214 113 G HA3 -0.122 3.838 3.960 0.000 0.000 0.214 113 G C -1.523 173.069 174.900 -0.513 0.000 1.271 113 G CA -0.245 44.764 45.100 -0.152 0.000 0.944 113 G HN 0.445 nan 8.290 nan 0.000 0.568 114 Y N -0.732 119.679 120.300 0.185 0.000 2.544 114 Y HA 0.667 5.217 4.550 0.000 0.000 0.342 114 Y C 0.263 176.213 175.900 0.084 0.000 1.062 114 Y CA -0.471 57.643 58.100 0.024 0.000 1.023 114 Y CB 2.362 40.831 38.460 0.015 0.000 1.308 114 Y HN 0.633 nan 8.280 nan 0.000 0.457 115 T N 3.634 118.241 114.554 0.088 0.000 2.824 115 T HA 0.544 4.894 4.350 0.000 0.000 0.282 115 T C -1.548 173.108 174.700 -0.074 0.000 0.993 115 T CA -0.521 61.596 62.100 0.028 0.000 0.967 115 T CB 1.174 70.057 68.868 0.025 0.000 0.960 115 T HN 0.451 nan 8.240 nan 0.000 0.441 116 L N 3.838 124.966 121.223 -0.159 0.000 2.298 116 L HA 0.635 4.975 4.340 0.000 0.000 0.284 116 L C -1.513 175.171 176.870 -0.310 0.000 1.013 116 L CA -0.570 54.172 54.840 -0.163 0.000 0.824 116 L CB 0.335 42.294 42.059 -0.167 0.000 1.221 116 L HN 0.554 nan 8.230 nan 0.000 0.418 117 F N 4.636 124.606 119.950 0.034 0.000 2.368 117 F HA 0.500 5.027 4.527 0.000 0.000 0.362 117 F C 0.900 176.717 175.800 0.028 0.000 1.137 117 F CA 0.290 58.320 58.000 0.050 0.000 1.161 117 F CB 1.174 40.329 39.000 0.259 0.000 1.265 117 F HN 0.669 nan 8.300 nan 0.000 0.530 118 S N 2.153 117.863 115.700 0.016 0.000 2.993 118 S HA 0.528 4.998 4.470 0.000 0.000 0.281 118 S C -1.459 173.290 174.600 0.249 0.000 1.033 118 S CA -0.361 57.855 58.200 0.025 0.000 0.950 118 S CB 1.237 64.276 63.200 -0.268 0.000 1.349 118 S HN 0.673 nan 8.310 nan 0.000 0.652 119 H N 0.131 119.317 119.070 0.194 0.000 3.086 119 H HA 0.273 4.829 4.556 0.000 0.000 0.353 119 H C 0.658 176.165 175.328 0.299 0.000 1.134 119 H CA -0.017 56.234 56.048 0.340 0.000 1.248 119 H CB 1.350 31.156 29.762 0.074 0.000 1.878 119 H HN 0.751 nan 8.280 nan 0.000 0.527 120 R N 2.012 122.241 120.500 -0.451 0.000 2.174 120 R HA -0.155 4.185 4.340 0.000 0.000 0.253 120 R C 0.611 177.012 176.300 0.170 0.000 1.165 120 R CA 2.226 58.099 56.100 -0.379 0.000 0.984 120 R CB -0.418 29.461 30.300 -0.701 0.000 0.873 120 R HN 0.312 nan 8.270 nan 0.000 0.456 121 S N -1.347 114.531 115.700 0.296 0.000 2.558 121 S HA 0.672 5.142 4.470 0.000 0.000 0.238 121 S C -0.323 174.395 174.600 0.197 0.000 1.183 121 S CA -0.463 57.891 58.200 0.257 0.000 1.185 121 S CB 1.039 64.309 63.200 0.117 0.000 1.003 121 S HN 0.454 nan 8.310 nan 0.000 0.478 122 A N 2.179 125.149 122.820 0.251 0.000 2.293 122 A HA 0.759 5.079 4.320 0.000 0.000 0.312 122 A C -2.001 175.618 177.584 0.060 0.000 1.309 122 A CA -1.832 50.245 52.037 0.066 0.000 0.839 122 A CB 0.963 19.996 19.000 0.054 0.000 1.155 122 A HN 0.363 nan 8.150 nan 0.000 0.501 123 P HA -0.138 nan 4.420 nan 0.000 0.215 123 P C 1.065 178.289 177.300 -0.127 0.000 1.153 123 P CA 1.120 63.972 63.100 -0.414 0.000 0.853 123 P CB 0.255 30.998 31.700 -1.594 0.000 0.788 124 N N -0.878 117.866 118.700 0.073 0.000 2.519 124 N HA -0.062 4.678 4.740 0.000 0.000 0.186 124 N C 1.785 177.329 175.510 0.057 0.000 1.062 124 N CA 1.274 54.438 53.050 0.189 0.000 0.910 124 N CB -0.805 37.833 38.487 0.251 0.000 0.958 124 N HN 0.182 nan 8.380 nan 0.000 0.445 125 G N -0.752 108.049 108.800 0.002 0.000 2.395 125 G HA2 -0.118 3.842 3.960 0.000 0.000 0.214 125 G HA3 -0.118 3.842 3.960 0.000 0.000 0.214 125 G C 1.160 175.937 174.900 -0.206 0.000 1.177 125 G CA -0.030 44.997 45.100 -0.122 0.000 0.794 125 G HN 0.228 nan 8.290 nan 0.000 0.532 126 F N 1.003 120.931 119.950 -0.036 0.000 2.546 126 F HA 0.151 4.678 4.527 0.000 0.000 0.298 126 F C 2.474 178.232 175.800 -0.070 0.000 1.120 126 F CA 1.041 59.014 58.000 -0.046 0.000 1.456 126 F CB 0.217 39.188 39.000 -0.047 0.000 1.088 126 F HN 0.085 nan 8.300 nan 0.000 0.572 127 K N 0.388 120.833 120.400 0.076 0.000 2.103 127 K HA -0.095 4.225 4.320 0.000 0.000 0.204 127 K C 1.908 178.482 176.600 -0.044 0.000 1.052 127 K CA 1.150 57.456 56.287 0.030 0.000 0.945 127 K CB -0.075 32.462 32.500 0.062 0.000 0.722 127 K HN 0.121 nan 8.250 nan 0.000 0.443 128 V N 1.171 121.032 119.914 -0.087 0.000 2.453 128 V HA -0.140 3.980 4.120 0.000 0.000 0.247 128 V C 2.378 178.317 176.094 -0.259 0.000 1.048 128 V CA 1.702 63.905 62.300 -0.162 0.000 1.049 128 V CB -0.353 31.371 31.823 -0.164 0.000 0.672 128 V HN 0.436 nan 8.190 nan 0.000 0.457 129 A N 0.239 122.903 122.820 -0.260 0.000 1.902 129 A HA -0.178 4.142 4.320 0.000 0.000 0.217 129 A C 2.185 179.662 177.584 -0.177 0.000 1.181 129 A CA 1.883 53.712 52.037 -0.347 0.000 0.623 129 A CB -0.538 18.383 19.000 -0.131 0.000 0.818 129 A HN 0.485 nan 8.150 nan 0.000 0.443 130 I N -0.288 120.247 120.570 -0.059 0.000 2.163 130 I HA -0.238 3.932 4.170 0.000 0.000 0.243 130 I C 2.293 178.350 176.117 -0.099 0.000 1.085 130 I CA 1.384 62.663 61.300 -0.035 0.000 1.347 130 I CB -0.311 37.676 38.000 -0.021 0.000 1.044 130 I HN 0.165 nan 8.210 nan 0.000 0.408 131 V N 0.762 120.591 119.914 -0.141 0.000 2.515 131 V HA -0.232 3.888 4.120 0.000 0.000 0.250 131 V C 2.304 178.269 176.094 -0.215 0.000 1.058 131 V CA 1.369 63.562 62.300 -0.179 0.000 1.064 131 V CB -0.490 31.230 31.823 -0.171 0.000 0.675 131 V HN 0.342 nan 8.190 nan 0.000 0.461 132 L N -0.185 120.897 121.223 -0.235 0.000 1.961 132 L HA -0.167 4.173 4.340 0.000 0.000 0.210 132 L C 2.731 179.545 176.870 -0.094 0.000 1.072 132 L CA 1.949 56.663 54.840 -0.210 0.000 0.749 132 L CB -0.740 41.002 42.059 -0.528 0.000 0.889 132 L HN 0.271 nan 8.230 nan 0.000 0.432 133 S N -0.575 115.145 115.700 0.033 0.000 2.380 133 S HA -0.279 4.191 4.470 0.000 0.000 0.229 133 S C 1.872 176.434 174.600 -0.062 0.000 1.043 133 S CA 1.777 60.031 58.200 0.089 0.000 1.038 133 S CB -0.296 62.985 63.200 0.135 0.000 0.872 133 S HN 0.338 nan 8.310 nan 0.000 0.456 134 E N 0.708 120.831 120.200 -0.129 0.000 2.274 134 E HA 0.091 4.441 4.350 0.000 0.000 0.194 134 E C 1.521 177.942 176.600 -0.298 0.000 0.996 134 E CA 0.567 56.857 56.400 -0.184 0.000 0.840 134 E CB -0.069 29.519 29.700 -0.187 0.000 0.772 134 E HN 0.444 nan 8.360 nan 0.000 0.491 135 L N -1.833 119.144 121.223 -0.410 0.000 2.607 135 L HA 0.257 4.597 4.340 0.000 0.000 0.228 135 L C 1.521 178.044 176.870 -0.578 0.000 1.123 135 L CA 0.495 54.924 54.840 -0.686 0.000 0.890 135 L CB 0.163 41.644 42.059 -0.963 0.000 1.103 135 L HN 0.426 nan 8.230 nan 0.000 0.468 136 G N 0.245 108.840 108.800 -0.343 0.000 2.336 136 G HA2 -0.303 3.657 3.960 0.000 0.000 0.233 136 G HA3 -0.303 3.657 3.960 0.000 0.000 0.233 136 G C 0.419 175.223 174.900 -0.159 0.000 1.053 136 G CA -0.249 44.722 45.100 -0.214 0.000 0.625 136 G HN 0.220 nan 8.290 nan 0.000 0.511 137 F N 2.699 122.643 119.950 -0.010 0.000 2.637 137 F HA 0.136 4.663 4.527 0.000 0.000 0.372 137 F C 1.342 177.182 175.800 0.066 0.000 1.107 137 F CA -0.108 57.925 58.000 0.056 0.000 1.325 137 F CB 0.277 39.293 39.000 0.026 0.000 1.016 137 F HN 0.115 nan 8.300 nan 0.000 0.593 138 H N 3.127 122.498 119.070 0.503 0.000 2.562 138 H HA 0.248 4.804 4.556 0.000 0.000 0.314 138 H C -0.642 174.926 175.328 0.399 0.000 1.079 138 H CA -0.254 55.978 56.048 0.307 0.000 1.349 138 H CB 0.784 30.651 29.762 0.176 0.000 1.432 138 H HN 0.620 nan 8.280 nan 0.000 0.479 139 Y N 0.884 121.353 120.300 0.282 0.000 2.615 139 Y HA 0.459 5.010 4.550 0.000 0.000 0.341 139 Y C -1.130 174.824 175.900 0.089 0.000 1.089 139 Y CA -1.236 56.981 58.100 0.194 0.000 1.049 139 Y CB 1.412 39.954 38.460 0.137 0.000 1.296 139 Y HN 0.311 nan 8.280 nan 0.000 0.470 140 N N 0.724 119.523 118.700 0.165 0.000 2.272 140 N HA 0.460 5.200 4.740 0.000 0.000 0.305 140 N C -1.464 174.057 175.510 0.018 0.000 1.103 140 N CA -0.698 52.355 53.050 0.004 0.000 0.791 140 N CB 2.350 40.826 38.487 -0.019 0.000 1.356 140 N HN 0.737 nan 8.380 nan 0.000 0.486 141 T N 1.552 116.044 114.554 -0.103 0.000 2.779 141 T HA 0.509 4.859 4.350 0.000 0.000 0.280 141 T C 0.374 174.826 174.700 -0.414 0.000 0.987 141 T CA -0.400 61.526 62.100 -0.290 0.000 0.966 141 T CB 0.696 69.309 68.868 -0.424 0.000 0.933 141 T HN 0.262 nan 8.240 nan 0.000 0.442 142 I N 4.039 124.321 120.570 -0.480 0.000 2.330 142 I HA 0.363 4.533 4.170 0.000 0.000 0.286 142 I C -0.204 175.761 176.117 -0.253 0.000 1.025 142 I CA -0.631 60.461 61.300 -0.348 0.000 1.197 142 I CB 0.528 38.258 38.000 -0.451 0.000 1.358 142 I HN 0.525 nan 8.210 nan 0.000 0.467 143 F N 5.951 125.873 119.950 -0.048 0.000 2.403 143 F HA 0.445 4.973 4.527 0.001 0.000 0.320 143 F C 0.334 176.149 175.800 0.025 0.000 1.176 143 F CA -0.237 57.746 58.000 -0.028 0.000 1.206 143 F CB 0.765 39.718 39.000 -0.079 0.000 1.235 143 F HN 0.188 nan 8.300 nan 0.000 0.565 144 L N 1.164 122.578 121.223 0.317 0.000 2.381 144 L HA 0.330 4.671 4.340 0.000 0.000 0.268 144 L C -1.063 175.967 176.870 0.267 0.000 0.997 144 L CA -0.960 53.994 54.840 0.190 0.000 0.818 144 L CB 1.844 43.938 42.059 0.057 0.000 1.310 144 L HN 0.434 nan 8.230 nan 0.000 0.416 145 D N 1.403 121.880 120.400 0.129 0.000 2.347 145 D HA 0.181 4.821 4.640 0.000 0.000 0.235 145 D C 0.359 176.737 176.300 0.130 0.000 1.149 145 D CA -0.095 54.001 54.000 0.159 0.000 0.850 145 D CB 1.031 41.880 40.800 0.081 0.000 1.061 145 D HN 0.268 nan 8.370 nan 0.000 0.487 146 F N 2.276 122.282 119.950 0.092 0.000 2.661 146 F HA 0.018 4.545 4.527 -0.000 0.000 0.298 146 F C 2.075 177.890 175.800 0.026 0.000 1.137 146 F CA 0.239 58.214 58.000 -0.042 0.000 1.454 146 F CB 0.150 39.012 39.000 -0.230 0.000 1.103 146 F HN 0.359 nan 8.300 nan 0.000 0.577 147 N N 0.391 119.198 118.700 0.177 0.000 2.305 147 N HA -0.020 4.720 4.740 0.000 0.000 0.179 147 N C 1.578 177.137 175.510 0.081 0.000 1.019 147 N CA 0.910 54.030 53.050 0.116 0.000 0.869 147 N CB -0.272 38.273 38.487 0.098 0.000 1.000 147 N HN 0.293 nan 8.380 nan 0.000 0.431 148 L N -1.236 120.027 121.223 0.067 0.000 2.715 148 L HA 0.504 4.844 4.340 0.000 0.000 0.238 148 L C 0.971 177.854 176.870 0.022 0.000 1.212 148 L CA -0.043 54.820 54.840 0.038 0.000 1.017 148 L CB -0.475 41.602 42.059 0.029 0.000 1.269 148 L HN 0.040 nan 8.230 nan 0.000 0.452 149 G N 0.585 109.412 108.800 0.045 0.000 2.352 149 G HA2 -0.441 3.520 3.960 0.000 0.000 0.295 149 G HA3 -0.441 3.520 3.960 0.000 0.000 0.295 149 G C 0.945 175.801 174.900 -0.073 0.000 0.991 149 G CA 1.040 46.149 45.100 0.015 0.000 0.796 149 G HN 0.808 nan 8.290 nan 0.000 0.511 150 E N 0.196 120.370 120.200 -0.044 0.000 2.396 150 E HA -0.223 4.127 4.350 0.000 0.000 0.200 150 E C 1.988 178.475 176.600 -0.188 0.000 1.023 150 E CA 1.325 57.670 56.400 -0.092 0.000 0.857 150 E CB -0.202 29.468 29.700 -0.049 0.000 0.775 150 E HN 0.858 nan 8.360 nan 0.000 0.525 151 H N -1.069 117.739 119.070 -0.437 0.000 2.563 151 H HA 0.191 4.747 4.556 0.000 0.000 0.264 151 H C 1.234 176.448 175.328 -0.190 0.000 0.957 151 H CA -0.020 55.701 56.048 -0.545 0.000 1.173 151 H CB 0.079 29.293 29.762 -0.913 0.000 1.420 151 H HN 0.006 nan 8.280 nan 0.000 0.551 152 R N 1.377 121.434 120.500 -0.739 0.000 2.313 152 R HA 0.255 4.595 4.340 0.000 0.000 0.199 152 R C 0.355 176.529 176.300 -0.209 0.000 0.958 152 R CA 0.435 56.243 56.100 -0.486 0.000 1.047 152 R CB -0.339 29.686 30.300 -0.460 0.000 0.955 152 R HN 0.325 nan 8.270 nan 0.000 0.481 153 A N 2.703 125.431 122.820 -0.152 0.000 2.513 153 A HA 0.146 4.466 4.320 0.000 0.000 0.274 153 A C -1.335 176.229 177.584 -0.034 0.000 1.115 153 A CA -0.866 51.128 52.037 -0.072 0.000 0.792 153 A CB 0.112 19.082 19.000 -0.050 0.000 1.053 153 A HN 0.012 nan 8.150 nan 0.000 0.515 154 P HA -0.277 nan 4.420 nan 0.000 0.225 154 P C 1.283 178.550 177.300 -0.054 0.000 1.154 154 P CA 2.015 65.081 63.100 -0.056 0.000 0.885 154 P CB 0.328 31.998 31.700 -0.050 0.000 0.785 155 E N -2.164 118.019 120.200 -0.029 0.000 2.106 155 E HA -0.149 4.201 4.350 0.000 0.000 0.192 155 E C 1.663 178.234 176.600 -0.049 0.000 0.984 155 E CA 0.779 57.162 56.400 -0.028 0.000 0.806 155 E CB -0.823 28.879 29.700 0.004 0.000 0.750 155 E HN 0.188 nan 8.360 nan 0.000 0.458 156 F N -0.141 119.685 119.950 -0.206 0.000 2.163 156 F HA -0.082 4.445 4.527 0.001 0.000 0.297 156 F C 1.825 177.472 175.800 -0.255 0.000 1.094 156 F CA 0.881 58.693 58.000 -0.313 0.000 1.290 156 F CB -0.359 38.440 39.000 -0.336 0.000 1.017 156 F HN -0.117 nan 8.300 nan 0.000 0.483 157 V N -0.566 119.211 119.914 -0.228 0.000 2.660 157 V HA -0.300 3.820 4.120 0.000 0.000 0.257 157 V C 2.581 178.465 176.094 -0.350 0.000 1.088 157 V CA 1.965 64.091 62.300 -0.290 0.000 1.106 157 V CB -1.213 30.521 31.823 -0.148 0.000 0.686 157 V HN 0.473 nan 8.190 nan 0.000 0.481 158 S N -0.251 115.267 115.700 -0.303 0.000 2.425 158 S HA -0.079 4.391 4.470 0.000 0.000 0.225 158 S C 1.879 176.279 174.600 -0.333 0.000 1.024 158 S CA 1.334 59.373 58.200 -0.267 0.000 0.951 158 S CB 0.110 63.206 63.200 -0.174 0.000 0.796 158 S HN 0.588 nan 8.310 nan 0.000 0.498 159 V N -0.448 119.222 119.914 -0.407 0.000 2.878 159 V HA 0.305 4.425 4.120 0.000 0.000 0.250 159 V C 0.697 176.488 176.094 -0.504 0.000 1.075 159 V CA 0.836 62.909 62.300 -0.378 0.000 1.096 159 V CB -0.617 31.027 31.823 -0.298 0.000 0.724 159 V HN 0.474 nan 8.190 nan 0.000 0.467 160 N N 1.862 120.115 118.700 -0.744 0.000 2.904 160 N HA 0.326 5.066 4.740 0.000 0.000 0.257 160 N C -1.787 173.336 175.510 -0.644 0.000 1.363 160 N CA -1.426 51.207 53.050 -0.695 0.000 0.856 160 N CB 1.661 39.532 38.487 -1.026 0.000 1.166 160 N HN 0.234 nan 8.380 nan 0.000 0.499 161 P HA -0.129 nan 4.420 nan 0.000 0.223 161 P C 0.461 177.508 177.300 -0.422 0.000 1.144 161 P CA 1.183 63.881 63.100 -0.670 0.000 0.783 161 P CB 0.148 31.328 31.700 -0.867 0.000 0.771 162 N N -0.076 118.443 118.700 -0.303 0.000 2.422 162 N HA 0.113 4.853 4.740 0.000 0.000 0.181 162 N C 1.071 176.614 175.510 0.055 0.000 1.080 162 N CA 0.715 53.758 53.050 -0.011 0.000 0.893 162 N CB -0.784 37.845 38.487 0.237 0.000 0.973 162 N HN 0.098 nan 8.380 nan 0.000 0.456 163 A N -1.444 121.404 122.820 0.047 0.000 3.021 163 A HA -0.216 4.104 4.320 0.000 0.000 0.257 163 A C -0.130 177.658 177.584 0.340 0.000 1.277 163 A CA 0.811 52.968 52.037 0.201 0.000 1.012 163 A CB -1.716 17.384 19.000 0.165 0.000 1.147 163 A HN 0.327 nan 8.150 nan 0.000 0.861 164 R N -0.519 120.155 120.500 0.291 0.000 2.711 164 R HA 0.608 4.948 4.340 0.000 0.000 0.284 164 R C 0.232 176.734 176.300 0.335 0.000 0.968 164 R CA -0.013 56.258 56.100 0.285 0.000 0.924 164 R CB 1.438 31.838 30.300 0.168 0.000 1.162 164 R HN 0.703 nan 8.270 nan 0.000 0.465 165 V N 0.412 120.508 119.914 0.304 0.000 3.003 165 V HA 0.502 4.622 4.120 0.000 0.000 0.305 165 V C -1.689 174.517 176.094 0.187 0.000 1.078 165 V CA -1.291 61.190 62.300 0.302 0.000 1.083 165 V CB 0.605 32.577 31.823 0.248 0.000 1.039 165 V HN 0.662 nan 8.190 nan 0.000 0.481 166 P HA 0.780 nan 4.420 nan 0.000 0.304 166 P C -1.132 176.321 177.300 0.255 0.000 1.310 166 P CA -0.830 62.392 63.100 0.204 0.000 0.796 166 P CB 2.170 33.920 31.700 0.083 0.000 1.297 167 A N -0.106 122.903 122.820 0.315 0.000 2.488 167 A HA 0.634 4.954 4.320 0.000 0.000 0.298 167 A C -1.833 175.931 177.584 0.300 0.000 1.044 167 A CA -0.516 51.707 52.037 0.309 0.000 0.693 167 A CB 1.092 20.292 19.000 0.333 0.000 1.272 167 A HN 0.468 nan 8.150 nan 0.000 0.402 168 L N 2.418 123.749 121.223 0.179 0.000 2.356 168 L HA 0.765 5.105 4.340 0.000 0.000 0.277 168 L C -1.400 175.533 176.870 0.105 0.000 0.996 168 L CA -0.311 54.602 54.840 0.121 0.000 0.822 168 L CB 1.427 43.503 42.059 0.028 0.000 1.256 168 L HN 0.596 nan 8.230 nan 0.000 0.413 169 I N 4.139 124.753 120.570 0.073 0.000 2.321 169 I HA 0.280 4.451 4.170 0.000 0.000 0.291 169 I C -0.478 175.507 176.117 -0.220 0.000 0.998 169 I CA -0.231 61.025 61.300 -0.073 0.000 1.227 169 I CB 1.364 39.300 38.000 -0.107 0.000 1.368 169 I HN 0.509 nan 8.210 nan 0.000 0.466 170 D N 5.773 126.107 120.400 -0.110 0.000 2.500 170 D HA 0.106 4.746 4.640 0.000 0.000 0.219 170 D C 1.198 177.351 176.300 -0.246 0.000 1.137 170 D CA -0.039 53.883 54.000 -0.130 0.000 0.946 170 D CB 0.341 41.241 40.800 0.167 0.000 1.022 170 D HN 0.396 nan 8.370 nan 0.000 0.518 171 H N 2.331 121.277 119.070 -0.207 0.000 2.319 171 H HA -0.059 4.497 4.556 0.000 0.000 0.297 171 H C 1.460 176.694 175.328 -0.157 0.000 1.097 171 H CA 1.218 57.178 56.048 -0.148 0.000 1.285 171 H CB -0.674 29.001 29.762 -0.145 0.000 1.368 171 H HN 0.474 nan 8.280 nan 0.000 0.495 175 N N 0.782 119.527 118.700 0.076 0.000 2.721 175 N HA -0.212 4.528 4.740 0.000 0.000 0.249 175 N C 0.253 175.778 175.510 0.025 0.000 1.072 175 N CA 0.265 53.368 53.050 0.087 0.000 0.710 175 N CB -1.044 37.524 38.487 0.135 0.000 0.993 175 N HN 0.394 nan 8.380 nan 0.000 0.547 176 L N 0.431 121.655 121.223 0.001 0.000 2.514 176 L HA 0.161 4.501 4.340 0.000 0.000 0.280 176 L C 0.533 177.391 176.870 -0.021 0.000 1.223 176 L CA 0.538 55.370 54.840 -0.013 0.000 0.864 176 L CB 0.816 42.857 42.059 -0.029 0.000 1.118 176 L HN 0.170 nan 8.230 nan 0.000 0.494 177 S N 4.837 120.539 115.700 0.003 0.000 2.498 177 S HA 0.705 5.176 4.470 0.000 0.000 0.317 177 S C -0.689 173.969 174.600 0.096 0.000 1.090 177 S CA -0.676 57.550 58.200 0.044 0.000 1.089 177 S CB 0.323 63.547 63.200 0.040 0.000 0.997 177 S HN 0.455 nan 8.310 nan 0.000 0.470 178 I N 6.207 126.792 120.570 0.025 0.000 2.355 178 I HA 0.387 4.557 4.170 0.000 0.000 0.288 178 I C 0.577 176.706 176.117 0.021 0.000 0.999 178 I CA -0.498 60.761 61.300 -0.069 0.000 1.163 178 I CB 1.152 39.009 38.000 -0.239 0.000 1.316 178 I HN 0.774 nan 8.210 nan 0.000 0.454 179 W N 4.175 125.426 121.300 -0.081 0.000 3.239 179 W HA 0.461 5.121 4.660 -0.000 0.000 0.368 179 W C -0.380 176.117 176.519 -0.036 0.000 1.154 179 W CA -0.238 57.072 57.345 -0.059 0.000 1.860 179 W CB -0.179 29.224 29.460 -0.095 0.000 1.094 179 W HN 0.351 nan 8.180 nan 0.000 0.643 180 E N 1.160 121.160 120.200 -0.333 0.000 2.224 180 E HA 0.102 4.452 4.350 0.000 0.000 0.265 180 E C 1.131 177.612 176.600 -0.198 0.000 0.878 180 E CA 0.046 56.285 56.400 -0.267 0.000 0.759 180 E CB 2.434 31.866 29.700 -0.446 0.000 1.164 180 E HN -0.037 nan 8.360 nan 0.000 0.414 181 S N 1.771 117.404 115.700 -0.111 0.000 2.392 181 S HA -0.211 4.260 4.470 0.000 0.000 0.232 181 S C 1.755 176.261 174.600 -0.157 0.000 1.041 181 S CA 1.583 59.724 58.200 -0.099 0.000 1.026 181 S CB -0.279 62.898 63.200 -0.038 0.000 0.845 181 S HN 0.610 nan 8.310 nan 0.000 0.465 182 G N 1.345 110.013 108.800 -0.219 0.000 2.402 182 G HA2 0.162 4.122 3.960 0.000 0.000 0.216 182 G HA3 0.162 4.122 3.960 0.000 0.000 0.216 182 G C 1.681 176.416 174.900 -0.276 0.000 1.162 182 G CA 0.755 45.681 45.100 -0.289 0.000 0.777 182 G HN 0.804 nan 8.290 nan 0.000 0.539 183 A N 0.656 123.306 122.820 -0.284 0.000 1.930 183 A HA 0.109 4.429 4.320 0.000 0.000 0.217 183 A C 2.378 179.854 177.584 -0.181 0.000 1.175 183 A CA 1.056 52.944 52.037 -0.248 0.000 0.627 183 A CB -0.321 18.477 19.000 -0.337 0.000 0.815 183 A HN 0.368 nan 8.150 nan 0.000 0.443 184 I N -0.058 120.405 120.570 -0.177 0.000 2.127 184 I HA -0.289 3.881 4.170 0.000 0.000 0.241 184 I C 2.428 178.490 176.117 -0.093 0.000 1.075 184 I CA 1.245 62.477 61.300 -0.113 0.000 1.334 184 I CB -0.369 37.564 38.000 -0.110 0.000 1.040 184 I HN 0.313 nan 8.210 nan 0.000 0.405 185 L N 0.194 121.332 121.223 -0.141 0.000 1.989 185 L HA -0.260 4.080 4.340 0.000 0.000 0.211 185 L C 2.611 179.348 176.870 -0.222 0.000 1.071 185 L CA 1.677 56.417 54.840 -0.166 0.000 0.749 185 L CB -0.812 41.148 42.059 -0.166 0.000 0.890 185 L HN 0.324 nan 8.230 nan 0.000 0.431 186 L N -1.049 120.028 121.223 -0.243 0.000 2.127 186 L HA -0.268 4.073 4.340 0.000 0.000 0.211 186 L C 2.626 179.351 176.870 -0.243 0.000 1.089 186 L CA 1.104 55.740 54.840 -0.340 0.000 0.757 186 L CB -0.684 41.233 42.059 -0.237 0.000 0.899 186 L HN 0.356 nan 8.230 nan 0.000 0.434 187 H N 0.489 119.436 119.070 -0.205 0.000 2.256 187 H HA -0.154 4.402 4.556 0.000 0.000 0.299 187 H C 2.212 177.478 175.328 -0.104 0.000 1.071 187 H CA 1.839 57.808 56.048 -0.131 0.000 1.280 187 H CB -0.231 29.470 29.762 -0.101 0.000 1.370 187 H HN 0.075 nan 8.280 nan 0.000 0.490 188 L N 0.153 121.320 121.223 -0.094 0.000 2.021 188 L HA -0.219 4.121 4.340 0.000 0.000 0.215 188 L C 2.732 179.602 176.870 0.001 0.000 1.074 188 L CA 1.803 56.625 54.840 -0.030 0.000 0.760 188 L CB -0.766 41.302 42.059 0.015 0.000 0.889 188 L HN 0.416 nan 8.230 nan 0.000 0.433 189 V N -3.721 116.071 119.914 -0.202 0.000 2.667 189 V HA -0.140 3.980 4.120 0.000 0.000 0.252 189 V C 1.996 177.957 176.094 -0.222 0.000 1.065 189 V CA 1.737 63.878 62.300 -0.265 0.000 1.083 189 V CB -0.719 30.769 31.823 -0.559 0.000 0.692 189 V HN 0.457 nan 8.190 nan 0.000 0.468 190 N N 1.073 119.601 118.700 -0.286 0.000 2.216 190 N HA -0.153 4.587 4.740 0.000 0.000 0.183 190 N C 1.897 177.450 175.510 0.072 0.000 1.017 190 N CA 1.586 54.592 53.050 -0.073 0.000 0.861 190 N CB -0.020 38.409 38.487 -0.097 0.000 0.986 190 N HN 0.609 nan 8.380 nan 0.000 0.428 191 K N -0.504 119.882 120.400 -0.025 0.000 2.366 191 K HA -0.108 4.212 4.320 0.000 0.000 0.198 191 K C 1.624 178.343 176.600 0.198 0.000 1.044 191 K CA 0.475 56.763 56.287 0.000 0.000 0.973 191 K CB 0.055 32.428 32.500 -0.212 0.000 0.767 191 K HN 0.193 nan 8.250 nan 0.000 0.475 192 Y N -0.784 119.625 120.300 0.181 0.000 2.389 192 Y HA -0.122 4.428 4.550 0.000 0.000 0.292 192 Y C 1.912 177.917 175.900 0.175 0.000 1.117 192 Y CA 0.809 59.042 58.100 0.222 0.000 1.195 192 Y CB 0.002 38.539 38.460 0.128 0.000 1.076 192 Y HN 0.117 nan 8.280 nan 0.000 0.548 193 Y N 1.263 121.763 120.300 0.332 0.000 2.224 193 Y HA -0.175 4.375 4.550 0.000 0.000 0.289 193 Y C 2.082 178.059 175.900 0.129 0.000 1.146 193 Y CA 1.686 59.945 58.100 0.266 0.000 1.182 193 Y CB -0.271 38.388 38.460 0.330 0.000 0.983 193 Y HN -0.109 nan 8.280 nan 0.000 0.524 194 K N 0.418 120.813 120.400 -0.010 0.000 2.001 194 K HA -0.187 4.133 4.320 0.000 0.000 0.208 194 K C 2.088 178.602 176.600 -0.143 0.000 1.048 194 K CA 1.655 57.865 56.287 -0.128 0.000 0.932 194 K CB -0.522 31.975 32.500 -0.005 0.000 0.715 194 K HN 0.335 nan 8.250 nan 0.000 0.437 195 E N 0.359 120.504 120.200 -0.093 0.000 2.085 195 E HA -0.131 4.219 4.350 0.000 0.000 0.194 195 E C 1.399 177.888 176.600 -0.186 0.000 0.994 195 E CA 1.997 58.326 56.400 -0.119 0.000 0.801 195 E CB -0.047 29.599 29.700 -0.090 0.000 0.743 195 E HN 0.366 nan 8.360 nan 0.000 0.453 196 T N -4.321 110.075 114.554 -0.264 0.000 3.084 196 T HA 0.349 4.699 4.350 0.000 0.000 0.270 196 T C 1.370 175.973 174.700 -0.162 0.000 1.008 196 T CA 0.484 62.440 62.100 -0.240 0.000 0.900 196 T CB 0.316 68.955 68.868 -0.383 0.000 1.084 196 T HN 0.292 nan 8.240 nan 0.000 0.538 197 G N 1.837 110.486 108.800 -0.252 0.000 2.216 197 G HA2 -0.327 3.633 3.960 0.000 0.000 0.269 197 G HA3 -0.327 3.633 3.960 0.000 0.000 0.269 197 G C 0.029 174.896 174.900 -0.054 0.000 0.981 197 G CA 0.474 45.382 45.100 -0.322 0.000 0.658 197 G HN 0.847 nan 8.290 nan 0.000 0.539 198 N N 0.614 119.384 118.700 0.117 0.000 2.476 198 N HA 0.504 5.245 4.740 0.000 0.000 0.257 198 N C -2.350 173.476 175.510 0.527 0.000 0.970 198 N CA -2.332 50.897 53.050 0.299 0.000 0.938 198 N CB 1.937 40.553 38.487 0.215 0.000 1.144 198 N HN 0.017 nan 8.380 nan 0.000 0.500 199 P HA 0.082 nan 4.420 nan 0.000 0.244 199 P C -0.553 176.888 177.300 0.235 0.000 1.769 199 P CA -0.425 62.929 63.100 0.423 0.000 1.102 199 P CB 0.064 31.806 31.700 0.070 0.000 1.937 200 L N 4.300 125.619 121.223 0.160 0.000 2.410 200 L HA 0.063 4.403 4.340 0.000 0.000 0.273 200 L C 1.203 178.007 176.870 -0.110 0.000 1.152 200 L CA 0.272 55.053 54.840 -0.098 0.000 0.855 200 L CB -0.409 41.364 42.059 -0.476 0.000 1.129 200 L HN 0.270 nan 8.230 nan 0.000 0.463 201 L N 4.240 125.403 121.223 -0.100 0.000 4.179 201 L HA -0.295 4.045 4.340 0.000 0.000 0.418 201 L C 0.081 177.034 176.870 0.138 0.000 1.168 201 L CA 0.947 55.742 54.840 -0.074 0.000 0.972 201 L CB -1.807 40.154 42.059 -0.162 0.000 2.005 201 L HN 0.790 nan 8.230 nan 0.000 0.935 202 W N -1.324 119.909 121.300 -0.112 0.000 3.488 202 W HA 0.616 5.276 4.660 0.000 0.000 0.397 202 W C -0.733 175.738 176.519 -0.079 0.000 1.072 202 W CA 0.083 57.381 57.345 -0.078 0.000 1.145 202 W CB 1.595 31.013 29.460 -0.069 0.000 1.518 202 W HN -0.208 nan 8.180 nan 0.000 0.620 203 S N 0.428 115.721 115.700 -0.679 0.000 2.579 203 S HA 0.163 4.633 4.470 0.000 0.000 0.272 203 S C -0.347 173.763 174.600 -0.817 0.000 1.141 203 S CA -0.394 57.437 58.200 -0.614 0.000 0.843 203 S CB 1.769 64.654 63.200 -0.525 0.000 1.122 203 S HN 0.511 nan 8.310 nan 0.000 0.468 204 D N 1.028 121.131 120.400 -0.496 0.000 2.271 204 D HA 0.070 4.710 4.640 0.000 0.000 0.206 204 D C -0.045 176.049 176.300 -0.344 0.000 0.967 204 D CA 0.455 54.179 54.000 -0.459 0.000 0.867 204 D CB 0.153 40.834 40.800 -0.199 0.000 0.960 204 D HN 0.610 nan 8.370 nan 0.000 0.509 205 D N 0.329 120.551 120.400 -0.297 0.000 2.351 205 D HA -0.027 4.613 4.640 0.000 0.000 0.251 205 D C 1.243 177.395 176.300 -0.247 0.000 1.137 205 D CA -0.337 53.536 54.000 -0.212 0.000 0.879 205 D CB 1.185 41.891 40.800 -0.157 0.000 1.181 205 D HN -0.065 nan 8.370 nan 0.000 0.448 206 L N 4.851 125.976 121.223 -0.164 0.000 2.056 206 L HA 0.024 4.364 4.340 0.000 0.000 0.207 206 L C 1.990 178.791 176.870 -0.115 0.000 1.078 206 L CA 2.198 56.957 54.840 -0.135 0.000 0.749 206 L CB -0.707 41.309 42.059 -0.071 0.000 0.901 206 L HN 0.552 nan 8.230 nan 0.000 0.433 207 A N -0.958 121.808 122.820 -0.089 0.000 1.972 207 A HA -0.219 4.101 4.320 0.000 0.000 0.219 207 A C 1.983 179.525 177.584 -0.071 0.000 1.169 207 A CA 1.849 53.848 52.037 -0.063 0.000 0.635 207 A CB -0.804 18.168 19.000 -0.046 0.000 0.810 207 A HN 0.522 nan 8.150 nan 0.000 0.446 208 D N -0.498 119.832 120.400 -0.117 0.000 2.144 208 D HA -0.108 4.532 4.640 0.000 0.000 0.200 208 D C 2.312 178.512 176.300 -0.166 0.000 0.978 208 D CA 1.283 55.207 54.000 -0.126 0.000 0.833 208 D CB -0.217 40.477 40.800 -0.178 0.000 0.961 208 D HN 0.625 nan 8.370 nan 0.000 0.470 209 Q N -0.057 119.565 119.800 -0.295 0.000 2.079 209 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 209 Q C 2.203 178.189 176.000 -0.024 0.000 0.974 209 Q CA 1.487 57.068 55.803 -0.370 0.000 0.840 209 Q CB -0.199 28.208 28.738 -0.551 0.000 0.898 209 Q HN 0.264 nan 8.270 nan 0.000 0.430 210 S N 0.448 116.142 115.700 -0.011 0.000 2.440 210 S HA -0.169 4.301 4.470 0.000 0.000 0.238 210 S C 1.830 176.472 174.600 0.069 0.000 1.010 210 S CA 0.875 59.101 58.200 0.043 0.000 0.972 210 S CB -0.025 63.176 63.200 0.002 0.000 0.774 210 S HN 0.230 nan 8.310 nan 0.000 0.501 211 Q N 0.770 120.615 119.800 0.076 0.000 2.212 211 Q HA 0.285 4.625 4.340 0.000 0.000 0.199 211 Q C 2.256 178.439 176.000 0.306 0.000 0.950 211 Q CA 0.857 56.748 55.803 0.146 0.000 0.863 211 Q CB -0.427 28.402 28.738 0.152 0.000 0.944 211 Q HN 0.644 nan 8.270 nan 0.000 0.465 212 I N 1.399 122.136 120.570 0.278 0.000 2.252 212 I HA -0.248 3.923 4.170 0.000 0.000 0.245 212 I C 1.618 177.986 176.117 0.419 0.000 1.102 212 I CA 0.773 62.306 61.300 0.388 0.000 1.385 212 I CB -0.242 37.992 38.000 0.390 0.000 1.064 212 I HN 0.122 nan 8.210 nan 0.000 0.414 213 N N 1.229 120.154 118.700 0.375 0.000 2.166 213 N HA -0.120 4.620 4.740 0.000 0.000 0.186 213 N C 1.896 177.644 175.510 0.397 0.000 1.019 213 N CA 1.518 54.810 53.050 0.403 0.000 0.856 213 N CB -0.402 38.314 38.487 0.382 0.000 0.993 213 N HN 0.355 nan 8.380 nan 0.000 0.426 214 A N -0.002 122.951 122.820 0.223 0.000 1.902 214 A HA -0.112 4.208 4.320 0.000 0.000 0.217 214 A C 2.002 179.652 177.584 0.111 0.000 1.181 214 A CA 1.075 53.146 52.037 0.058 0.000 0.623 214 A CB -1.050 17.847 19.000 -0.173 0.000 0.818 214 A HN 0.408 nan 8.150 nan 0.000 0.443 215 W N -0.904 120.562 121.300 0.276 0.000 2.467 215 W HA 0.040 4.700 4.660 0.000 0.000 0.275 215 W C 1.946 178.678 176.519 0.354 0.000 1.239 215 W CA 0.659 58.238 57.345 0.390 0.000 1.266 215 W CB -0.205 29.488 29.460 0.388 0.000 1.112 215 W HN 0.366 nan 8.180 nan 0.000 0.576 216 L N -0.910 120.571 121.223 0.431 0.000 2.027 216 L HA -0.067 4.273 4.340 0.000 0.000 0.206 216 L C 1.982 178.872 176.870 0.033 0.000 1.074 216 L CA 1.887 56.823 54.840 0.159 0.000 0.745 216 L CB -1.111 40.998 42.059 0.084 0.000 0.898 216 L HN -0.063 nan 8.230 nan 0.000 0.433 217 F N -1.700 118.309 119.950 0.099 0.000 2.234 217 F HA -0.192 4.335 4.527 0.000 0.000 0.299 217 F C 2.199 178.062 175.800 0.105 0.000 1.087 217 F CA 1.359 59.393 58.000 0.058 0.000 1.340 217 F CB -0.392 38.636 39.000 0.047 0.000 1.031 217 F HN 0.177 nan 8.300 nan 0.000 0.500 218 F N 0.869 120.914 119.950 0.157 0.000 2.146 218 F HA -0.177 4.350 4.527 0.000 0.000 0.298 218 F C 2.556 178.380 175.800 0.039 0.000 1.096 218 F CA 1.510 59.566 58.000 0.094 0.000 1.275 218 F CB -0.836 38.219 39.000 0.093 0.000 1.008 218 F HN -0.074 nan 8.300 nan 0.000 0.480 219 Q N 0.468 120.181 119.800 -0.145 0.000 2.016 219 Q HA -0.169 4.171 4.340 0.000 0.000 0.200 219 Q C 2.256 177.993 176.000 -0.438 0.000 0.978 219 Q CA 2.877 58.289 55.803 -0.652 0.000 0.833 219 Q CB -0.796 27.250 28.738 -1.154 0.000 0.895 219 Q HN 0.552 nan 8.270 nan 0.000 0.427 220 T N -1.643 112.735 114.554 -0.294 0.000 2.867 220 T HA -0.069 4.281 4.350 0.000 0.000 0.268 220 T C 1.894 176.482 174.700 -0.186 0.000 1.057 220 T CA 1.712 63.659 62.100 -0.255 0.000 1.136 220 T CB -0.320 68.402 68.868 -0.243 0.000 0.874 220 T HN 0.310 nan 8.240 nan 0.000 0.466 221 S N -0.415 115.234 115.700 -0.085 0.000 2.523 221 S HA 0.486 4.956 4.470 0.000 0.000 0.217 221 S C 1.887 176.474 174.600 -0.022 0.000 0.996 221 S CA 0.141 58.330 58.200 -0.019 0.000 0.921 221 S CB 0.254 63.514 63.200 0.100 0.000 0.829 221 S HN 0.618 nan 8.310 nan 0.000 0.495 222 G N -0.140 108.615 108.800 -0.074 0.000 2.727 222 G HA2 0.176 4.137 3.960 0.000 0.000 0.207 222 G HA3 0.176 4.137 3.960 0.000 0.000 0.207 222 G C 1.075 175.858 174.900 -0.194 0.000 1.060 222 G CA -0.017 45.045 45.100 -0.064 0.000 0.814 222 G HN 0.491 nan 8.290 nan 0.000 0.576 223 H N 0.648 119.439 119.070 -0.464 0.000 2.315 223 H HA 0.262 4.818 4.556 0.000 0.000 0.318 223 H C 2.780 177.787 175.328 -0.535 0.000 1.068 223 H CA 1.024 56.774 56.048 -0.497 0.000 1.465 223 H CB 0.126 29.515 29.762 -0.621 0.000 1.475 223 H HN 0.165 nan 8.280 nan 0.000 0.597 224 A N 1.900 124.284 122.820 -0.726 0.000 1.903 224 A HA -0.067 4.253 4.320 0.000 0.000 0.219 224 A C -1.064 176.083 177.584 -0.728 0.000 1.191 224 A CA 0.868 52.163 52.037 -1.235 0.000 0.638 224 A CB -1.535 16.743 19.000 -1.204 0.000 0.823 224 A HN 0.387 nan 8.150 nan 0.000 0.451 228 G N 1.566 110.383 108.800 0.028 0.000 2.442 228 G HA2 -0.214 3.746 3.960 0.000 0.000 0.219 228 G HA3 -0.214 3.746 3.960 0.000 0.000 0.219 228 G C 1.315 176.230 174.900 0.025 0.000 1.141 228 G CA 0.925 46.074 45.100 0.080 0.000 0.763 228 G HN 0.258 nan 8.290 nan 0.000 0.554 229 Q N 0.593 120.308 119.800 -0.141 0.000 2.083 229 Q HA 0.097 4.437 4.340 0.000 0.000 0.198 229 Q C 2.952 178.940 176.000 -0.021 0.000 0.969 229 Q CA 1.292 56.923 55.803 -0.287 0.000 0.838 229 Q CB -0.946 27.148 28.738 -1.073 0.000 0.900 229 Q HN 0.428 nan 8.270 nan 0.000 0.436 230 A N 1.087 123.938 122.820 0.051 0.000 1.883 230 A HA -0.161 4.160 4.320 0.000 0.000 0.217 230 A C 2.292 180.019 177.584 0.239 0.000 1.186 230 A CA 1.305 53.493 52.037 0.252 0.000 0.624 230 A CB -0.837 18.309 19.000 0.243 0.000 0.822 230 A HN 0.315 nan 8.150 nan 0.000 0.444 231 L N -1.681 119.703 121.223 0.268 0.000 2.046 231 L HA -0.214 4.126 4.340 0.000 0.000 0.208 231 L C 2.648 179.791 176.870 0.456 0.000 1.077 231 L CA 1.821 56.908 54.840 0.411 0.000 0.747 231 L CB -0.664 41.669 42.059 0.457 0.000 0.896 231 L HN 0.673 nan 8.230 nan 0.000 0.432 232 H N -0.010 119.211 119.070 0.252 0.000 2.267 232 H HA -0.228 4.328 4.556 0.000 0.000 0.297 232 H C 1.993 177.331 175.328 0.016 0.000 1.080 232 H CA 2.068 58.221 56.048 0.175 0.000 1.278 232 H CB -0.415 29.235 29.762 -0.185 0.000 1.365 232 H HN 0.181 nan 8.280 nan 0.000 0.489 233 F N -0.176 119.798 119.950 0.041 0.000 2.333 233 F HA -0.073 4.454 4.527 0.000 0.000 0.300 233 F C 2.785 178.519 175.800 -0.110 0.000 1.083 233 F CA 1.291 59.252 58.000 -0.065 0.000 1.395 233 F CB -0.054 38.965 39.000 0.030 0.000 1.056 233 F HN 0.174 nan 8.300 nan 0.000 0.529 234 R N -1.364 119.110 120.500 -0.042 0.000 2.173 234 R HA -0.022 4.318 4.340 0.000 0.000 0.208 234 R C 1.077 177.024 176.300 -0.589 0.000 1.035 234 R CA 1.272 57.167 56.100 -0.342 0.000 1.004 234 R CB -0.109 29.854 30.300 -0.562 0.000 0.917 234 R HN 0.314 nan 8.270 nan 0.000 0.462 235 Y N -2.576 117.535 120.300 -0.316 0.000 2.652 235 Y HA 0.247 4.797 4.550 0.000 0.000 0.275 235 Y C 0.792 176.056 175.900 -1.061 0.000 1.133 235 Y CA -0.329 57.309 58.100 -0.769 0.000 1.246 235 Y CB 0.623 38.356 38.460 -1.212 0.000 1.334 235 Y HN -0.076 nan 8.280 nan 0.000 0.493 236 F N -2.107 117.819 119.950 -0.039 0.000 2.724 236 F HA 0.216 4.743 4.527 0.000 0.000 0.306 236 F C 0.615 176.215 175.800 -0.334 0.000 1.100 236 F CA -0.472 57.440 58.000 -0.147 0.000 1.255 236 F CB -0.199 38.785 39.000 -0.027 0.000 1.072 236 F HN -0.091 nan 8.300 nan 0.000 0.589 237 H N 1.081 119.775 119.070 -0.627 0.000 2.848 237 H HA 0.070 4.626 4.556 0.000 0.000 0.341 237 H C 1.650 176.907 175.328 -0.118 0.000 1.060 237 H CA -0.141 55.622 56.048 -0.474 0.000 1.444 237 H CB 1.191 30.698 29.762 -0.425 0.000 1.446 237 H HN 0.122 nan 8.280 nan 0.000 0.583 238 S N 2.396 117.883 115.700 -0.356 0.000 2.392 238 S HA -0.233 4.237 4.470 0.000 0.000 0.232 238 S C 0.857 175.396 174.600 -0.102 0.000 1.041 238 S CA 1.187 59.268 58.200 -0.198 0.000 1.026 238 S CB -0.030 63.038 63.200 -0.221 0.000 0.845 238 S HN 0.651 nan 8.310 nan 0.000 0.465 239 Q N 1.416 121.175 119.800 -0.068 0.000 2.333 239 Q HA 0.457 4.798 4.340 0.000 0.000 0.265 239 Q C -0.868 175.266 176.000 0.224 0.000 0.989 239 Q CA -0.308 55.556 55.803 0.101 0.000 0.842 239 Q CB 1.525 30.351 28.738 0.145 0.000 1.262 239 Q HN 0.332 nan 8.270 nan 0.000 0.451 240 K N 5.375 125.848 120.400 0.123 0.000 2.155 240 K HA 0.233 4.553 4.320 0.000 0.000 0.240 240 K C -0.756 175.906 176.600 0.103 0.000 1.193 240 K CA -0.069 56.282 56.287 0.106 0.000 1.104 240 K CB -0.305 32.211 32.500 0.027 0.000 1.558 240 K HN 0.668 nan 8.250 nan 0.000 0.313 241 I N 3.603 124.269 120.570 0.159 0.000 2.308 241 I HA 0.025 4.195 4.170 0.000 0.000 0.293 241 I C 1.457 177.579 176.117 0.009 0.000 1.078 241 I CA -0.450 60.894 61.300 0.075 0.000 1.292 241 I CB 1.247 39.286 38.000 0.066 0.000 1.423 241 I HN 0.574 nan 8.210 nan 0.000 0.493 242 A N 5.017 127.835 122.820 -0.003 0.000 1.903 242 A HA -0.247 4.073 4.320 0.000 0.000 0.219 242 A C 2.438 179.990 177.584 -0.053 0.000 1.191 242 A CA 2.496 54.520 52.037 -0.022 0.000 0.638 242 A CB -0.784 18.205 19.000 -0.019 0.000 0.823 242 A HN 0.797 nan 8.150 nan 0.000 0.451 243 S N 0.134 115.791 115.700 -0.072 0.000 2.400 243 S HA -0.012 4.458 4.470 0.000 0.000 0.232 243 S C 2.024 176.517 174.600 -0.178 0.000 1.025 243 S CA 1.504 59.640 58.200 -0.106 0.000 0.993 243 S CB -0.726 62.416 63.200 -0.097 0.000 0.808 243 S HN 0.979 nan 8.310 nan 0.000 0.478 244 A N 1.793 124.469 122.820 -0.239 0.000 1.855 244 A HA 0.090 4.410 4.320 0.000 0.000 0.215 244 A C 2.453 179.904 177.584 -0.221 0.000 1.191 244 A CA 1.590 53.364 52.037 -0.438 0.000 0.613 244 A CB -1.200 17.274 19.000 -0.876 0.000 0.829 244 A HN 0.451 nan 8.150 nan 0.000 0.442 245 V N 0.883 120.762 119.914 -0.058 0.000 2.332 245 V HA -0.249 3.871 4.120 0.000 0.000 0.248 245 V C 2.505 178.623 176.094 0.040 0.000 1.055 245 V CA 2.177 64.526 62.300 0.081 0.000 1.038 245 V CB -0.884 30.971 31.823 0.053 0.000 0.651 245 V HN 0.565 nan 8.190 nan 0.000 0.450 246 E N 0.286 120.465 120.200 -0.034 0.000 2.106 246 E HA -0.231 4.119 4.350 0.000 0.000 0.192 246 E C 2.228 178.780 176.600 -0.081 0.000 0.984 246 E CA 1.110 57.488 56.400 -0.037 0.000 0.806 246 E CB -0.446 29.224 29.700 -0.050 0.000 0.750 246 E HN 0.598 nan 8.360 nan 0.000 0.458 247 R N 0.282 120.660 120.500 -0.203 0.000 2.094 247 R HA -0.203 4.137 4.340 0.000 0.000 0.239 247 R C 2.158 178.233 176.300 -0.374 0.000 1.137 247 R CA 1.752 57.625 56.100 -0.378 0.000 0.943 247 R CB -0.310 29.578 30.300 -0.686 0.000 0.850 247 R HN 0.237 nan 8.270 nan 0.000 0.433 248 Y N -0.932 119.372 120.300 0.007 0.000 2.337 248 Y HA -0.061 4.489 4.550 0.000 0.000 0.293 248 Y C 2.673 178.611 175.900 0.063 0.000 1.123 248 Y CA 1.252 59.380 58.100 0.047 0.000 1.201 248 Y CB -0.216 38.297 38.460 0.089 0.000 1.011 248 Y HN 0.126 nan 8.280 nan 0.000 0.545 249 T N -0.340 114.319 114.554 0.175 0.000 2.788 249 T HA -0.161 4.189 4.350 0.000 0.000 0.268 249 T C 1.350 176.125 174.700 0.126 0.000 1.044 249 T CA 1.741 63.927 62.100 0.143 0.000 1.139 249 T CB -0.325 68.603 68.868 0.100 0.000 0.867 249 T HN 0.291 nan 8.240 nan 0.000 0.454 250 D N 0.480 120.927 120.400 0.079 0.000 2.123 250 D HA -0.050 4.590 4.640 0.000 0.000 0.200 250 D C 2.170 178.532 176.300 0.103 0.000 0.976 250 D CA 0.978 55.024 54.000 0.076 0.000 0.831 250 D CB -0.314 40.498 40.800 0.020 0.000 0.974 250 D HN 0.401 nan 8.370 nan 0.000 0.469 251 E N 0.651 120.904 120.200 0.088 0.000 2.150 251 E HA -0.099 4.251 4.350 0.000 0.000 0.193 251 E C 1.967 178.654 176.600 0.146 0.000 0.985 251 E CA 0.534 57.001 56.400 0.112 0.000 0.814 251 E CB -0.090 29.676 29.700 0.110 0.000 0.752 251 E HN 0.018 nan 8.360 nan 0.000 0.466 252 V N 0.911 120.924 119.914 0.165 0.000 2.307 252 V HA -0.231 3.889 4.120 0.000 0.000 0.245 252 V C 2.385 178.649 176.094 0.284 0.000 1.045 252 V CA 2.179 64.589 62.300 0.185 0.000 1.024 252 V CB -0.533 31.409 31.823 0.198 0.000 0.651 252 V HN 0.254 nan 8.190 nan 0.000 0.449 253 R N -0.325 120.339 120.500 0.273 0.000 2.127 253 R HA -0.168 4.172 4.340 0.000 0.000 0.238 253 R C 2.518 179.028 176.300 0.349 0.000 1.134 253 R CA 1.519 57.840 56.100 0.368 0.000 0.975 253 R CB -0.396 30.121 30.300 0.362 0.000 0.865 253 R HN 0.460 nan 8.270 nan 0.000 0.447 254 R N 1.047 121.698 120.500 0.252 0.000 2.070 254 R HA -0.126 4.215 4.340 0.000 0.000 0.232 254 R C 2.350 178.793 176.300 0.238 0.000 1.138 254 R CA 2.005 58.240 56.100 0.226 0.000 0.936 254 R CB -0.344 30.058 30.300 0.169 0.000 0.839 254 R HN 0.227 nan 8.270 nan 0.000 0.429 255 V N -1.612 118.432 119.914 0.216 0.000 2.568 255 V HA -0.210 3.910 4.120 0.000 0.000 0.253 255 V C 1.780 177.952 176.094 0.131 0.000 1.072 255 V CA 1.490 63.932 62.300 0.238 0.000 1.084 255 V CB -1.076 30.788 31.823 0.067 0.000 0.676 255 V HN 0.311 nan 8.190 nan 0.000 0.469 256 Y N 2.210 122.521 120.300 0.019 0.000 2.395 256 Y HA 0.215 4.765 4.550 0.000 0.000 0.293 256 Y C 2.659 178.425 175.900 -0.223 0.000 1.123 256 Y CA 1.296 59.212 58.100 -0.307 0.000 1.227 256 Y CB -0.461 37.389 38.460 -1.016 0.000 1.012 256 Y HN 0.351 nan 8.280 nan 0.000 0.552 257 G N -0.927 108.019 108.800 0.242 0.000 2.403 257 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 257 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 257 G C 1.708 176.755 174.900 0.244 0.000 1.154 257 G CA 1.108 46.442 45.100 0.391 0.000 0.784 257 G HN 0.243 nan 8.290 nan 0.000 0.538 258 V N 0.666 120.721 119.914 0.234 0.000 2.295 258 V HA -0.179 3.941 4.120 0.000 0.000 0.246 258 V C 3.011 179.245 176.094 0.233 0.000 1.049 258 V CA 1.538 63.974 62.300 0.226 0.000 1.024 258 V CB -0.466 31.527 31.823 0.284 0.000 0.648 258 V HN 0.245 nan 8.190 nan 0.000 0.447 259 V N -0.348 119.680 119.914 0.190 0.000 2.261 259 V HA -0.174 3.946 4.120 0.000 0.000 0.246 259 V C 1.579 177.567 176.094 -0.177 0.000 1.047 259 V CA 1.630 63.882 62.300 -0.080 0.000 1.015 259 V CB -0.473 31.121 31.823 -0.382 0.000 0.642 259 V HN 0.646 nan 8.190 nan 0.000 0.446 263 L N 0.815 121.859 121.223 -0.298 0.000 2.013 263 L HA -0.196 4.144 4.340 0.000 0.000 0.212 263 L C 3.068 179.813 176.870 -0.207 0.000 1.073 263 L CA 1.821 56.447 54.840 -0.356 0.000 0.753 263 L CB -0.593 41.177 42.059 -0.481 0.000 0.890 263 L HN 0.585 nan 8.230 nan 0.000 0.432 264 A N -0.000 122.738 122.820 -0.136 0.000 1.859 264 A HA -0.274 4.046 4.320 0.000 0.000 0.217 264 A C 2.136 179.673 177.584 -0.079 0.000 1.198 264 A CA 2.045 54.029 52.037 -0.089 0.000 0.629 264 A CB -0.685 18.286 19.000 -0.048 0.000 0.830 264 A HN 0.492 nan 8.150 nan 0.000 0.446 265 E N -0.660 119.504 120.200 -0.061 0.000 2.114 265 E HA -0.278 4.072 4.350 0.000 0.000 0.199 265 E C 2.237 178.805 176.600 -0.053 0.000 1.008 265 E CA 1.667 58.041 56.400 -0.043 0.000 0.810 265 E CB -0.246 29.440 29.700 -0.022 0.000 0.739 265 E HN 0.572 nan 8.360 nan 0.000 0.456 266 R N 0.246 120.699 120.500 -0.079 0.000 2.189 266 R HA -0.038 4.302 4.340 0.000 0.000 0.218 266 R C 2.373 178.622 176.300 -0.084 0.000 1.074 266 R CA 0.751 56.804 56.100 -0.078 0.000 0.991 266 R CB -0.092 30.144 30.300 -0.106 0.000 0.883 266 R HN 0.026 nan 8.270 nan 0.000 0.457 267 R N 0.619 121.058 120.500 -0.101 0.000 2.119 267 R HA -0.088 4.252 4.340 0.000 0.000 0.222 267 R C 1.840 178.095 176.300 -0.074 0.000 1.088 267 R CA 1.257 57.297 56.100 -0.101 0.000 0.984 267 R CB 0.155 30.382 30.300 -0.122 0.000 0.884 267 R HN 0.206 nan 8.270 nan 0.000 0.447 268 E N -0.419 119.745 120.200 -0.061 0.000 2.122 268 E HA -0.039 4.311 4.350 0.000 0.000 0.190 268 E C 1.409 177.988 176.600 -0.034 0.000 0.977 268 E CA 0.686 57.058 56.400 -0.046 0.000 0.820 268 E CB 0.077 29.754 29.700 -0.039 0.000 0.770 268 E HN 0.405 nan 8.360 nan 0.000 0.462 269 A N 0.564 123.365 122.820 -0.031 0.000 2.216 269 A HA -0.008 4.312 4.320 0.000 0.000 0.214 269 A C 1.785 179.359 177.584 -0.016 0.000 1.160 269 A CA 0.543 52.568 52.037 -0.020 0.000 0.725 269 A CB -0.169 18.822 19.000 -0.016 0.000 0.784 269 A HN 0.276 nan 8.150 nan 0.000 0.472 270 L N -1.615 119.594 121.223 -0.022 0.000 2.609 270 L HA 0.169 4.509 4.340 0.000 0.000 0.230 270 L C 1.144 178.008 176.870 -0.009 0.000 1.087 270 L CA -0.049 54.784 54.840 -0.011 0.000 0.874 270 L CB 0.238 42.289 42.059 -0.013 0.000 1.114 270 L HN 0.263 nan 8.230 nan 0.000 0.488 296 D N 2.461 122.322 120.400 -0.898 0.000 2.558 296 D HA 0.176 4.816 4.640 0.000 0.000 0.221 296 D C -0.553 175.690 176.300 -0.095 0.000 1.143 296 D CA 0.248 53.860 54.000 -0.648 0.000 1.010 296 D CB -0.786 39.560 40.800 -0.757 0.000 1.068 296 D HN 0.291 nan 8.370 nan 0.000 0.511 297 Y N 1.797 122.008 120.300 -0.148 0.000 2.757 297 Y HA -0.008 4.542 4.550 0.000 0.000 0.344 297 Y C -1.151 174.532 175.900 -0.363 0.000 1.263 297 Y CA -1.716 56.276 58.100 -0.180 0.000 1.493 297 Y CB 0.100 38.477 38.460 -0.140 0.000 1.342 297 Y HN 0.179 nan 8.280 nan 0.000 0.627 298 P HA 0.042 nan 4.420 nan 0.000 0.271 298 P C -0.851 175.988 177.300 -0.767 0.000 1.216 298 P CA 0.050 62.625 63.100 -0.876 0.000 0.771 298 P CB 1.684 32.829 31.700 -0.925 0.000 0.864 299 V N 4.773 124.168 119.914 -0.865 0.000 2.628 299 V HA 0.607 4.728 4.120 0.000 0.000 0.306 299 V C -1.223 174.308 176.094 -0.939 0.000 1.045 299 V CA -0.632 61.259 62.300 -0.681 0.000 0.905 299 V CB 1.204 32.805 31.823 -0.369 0.000 0.997 299 V HN 0.571 nan 8.190 nan 0.000 0.436 300 W N 4.047 125.337 121.300 -0.016 0.000 2.850 300 W HA 0.549 5.209 4.660 -0.000 0.000 0.349 300 W C 0.791 177.227 176.519 -0.138 0.000 1.133 300 W CA -0.769 56.584 57.345 0.014 0.000 1.117 300 W CB 1.714 31.204 29.460 0.049 0.000 1.442 300 W HN 0.390 nan 8.180 nan 0.000 0.575 301 L N 1.058 122.342 121.223 0.103 0.000 2.179 301 L HA 0.076 4.416 4.340 0.000 0.000 0.208 301 L C 0.146 176.968 176.870 -0.081 0.000 1.096 301 L CA 0.793 55.463 54.840 -0.284 0.000 0.779 301 L CB -0.496 41.120 42.059 -0.738 0.000 0.922 301 L HN 0.121 nan 8.230 nan 0.000 0.443 302 V N -1.029 118.929 119.914 0.074 0.000 2.733 302 V HA 0.525 4.645 4.120 0.000 0.000 0.306 302 V C 0.597 176.746 176.094 0.093 0.000 1.084 302 V CA -0.416 61.946 62.300 0.103 0.000 0.905 302 V CB 1.389 33.296 31.823 0.141 0.000 1.010 302 V HN 0.297 nan 8.190 nan 0.000 0.424 303 G N 2.547 111.387 108.800 0.067 0.000 2.203 303 G HA2 -0.229 3.731 3.960 0.000 0.000 0.263 303 G HA3 -0.229 3.731 3.960 0.000 0.000 0.263 303 G C 0.187 175.135 174.900 0.080 0.000 1.012 303 G CA 0.350 45.478 45.100 0.045 0.000 0.749 303 G HN 1.008 nan 8.290 nan 0.000 0.512 304 D N -0.933 119.544 120.400 0.128 0.000 2.702 304 D HA -0.186 4.454 4.640 0.000 0.000 0.233 304 D C 0.472 176.936 176.300 0.274 0.000 1.164 304 D CA 2.153 56.267 54.000 0.189 0.000 0.638 304 D CB -0.253 40.606 40.800 0.098 0.000 1.041 304 D HN 0.881 nan 8.370 nan 0.000 0.422 305 K N 0.469 121.017 120.400 0.246 0.000 2.527 305 K HA 0.362 4.682 4.320 0.000 0.000 0.260 305 K C -1.056 175.308 176.600 -0.392 0.000 0.937 305 K CA -0.865 55.421 56.287 -0.001 0.000 0.826 305 K CB 2.081 34.559 32.500 -0.036 0.000 1.359 305 K HN 0.014 nan 8.250 nan 0.000 0.434 306 L N 3.501 124.152 121.223 -0.953 0.000 2.418 306 L HA 0.236 4.576 4.340 0.000 0.000 0.274 306 L C -0.239 176.348 176.870 -0.472 0.000 1.135 306 L CA 0.840 54.976 54.840 -1.174 0.000 0.870 306 L CB 0.486 41.738 42.059 -1.346 0.000 1.154 306 L HN 0.778 nan 8.230 nan 0.000 0.462 307 T N 1.493 115.892 114.554 -0.259 0.000 2.883 307 T HA 0.410 4.761 4.350 0.000 0.000 0.284 307 T C 1.408 176.091 174.700 -0.027 0.000 1.041 307 T CA -0.189 61.872 62.100 -0.066 0.000 1.007 307 T CB 0.672 69.587 68.868 0.078 0.000 1.220 307 T HN 0.577 nan 8.240 nan 0.000 0.552 308 I N -0.759 119.835 120.570 0.040 0.000 2.614 308 I HA 0.130 4.300 4.170 0.000 0.000 0.258 308 I C 2.587 178.773 176.117 0.116 0.000 1.189 308 I CA 0.993 62.307 61.300 0.024 0.000 1.462 308 I CB -0.977 37.015 38.000 -0.015 0.000 1.092 308 I HN 0.665 nan 8.210 nan 0.000 0.442 309 A N 1.940 124.885 122.820 0.209 0.000 1.902 309 A HA -0.208 4.112 4.320 0.000 0.000 0.217 309 A C 2.042 179.889 177.584 0.439 0.000 1.181 309 A CA 2.162 54.409 52.037 0.350 0.000 0.623 309 A CB -0.638 18.587 19.000 0.376 0.000 0.818 309 A HN 0.511 nan 8.150 nan 0.000 0.443 310 D N 0.023 120.614 120.400 0.318 0.000 2.091 310 D HA -0.080 4.560 4.640 0.000 0.000 0.199 310 D C 2.028 178.385 176.300 0.096 0.000 0.980 310 D CA 1.175 55.392 54.000 0.362 0.000 0.831 310 D CB -0.342 40.632 40.800 0.291 0.000 0.987 310 D HN 0.429 nan 8.370 nan 0.000 0.460 311 L N 1.245 122.470 121.223 0.003 0.000 2.079 311 L HA -0.171 4.169 4.340 0.000 0.000 0.210 311 L C 2.697 179.582 176.870 0.025 0.000 1.081 311 L CA 0.894 55.704 54.840 -0.049 0.000 0.752 311 L CB -0.484 41.526 42.059 -0.082 0.000 0.896 311 L HN -0.033 nan 8.230 nan 0.000 0.433 312 A N 0.201 123.062 122.820 0.067 0.000 1.927 312 A HA -0.249 4.071 4.320 0.000 0.000 0.220 312 A C 1.995 179.593 177.584 0.023 0.000 1.185 312 A CA 1.912 53.949 52.037 -0.001 0.000 0.639 312 A CB -0.844 18.088 19.000 -0.112 0.000 0.820 312 A HN 0.360 nan 8.150 nan 0.000 0.451 313 F N -1.280 118.704 119.950 0.057 0.000 2.259 313 F HA -0.050 4.477 4.527 0.000 0.000 0.298 313 F C 2.359 178.243 175.800 0.140 0.000 1.088 313 F CA 0.949 59.006 58.000 0.095 0.000 1.358 313 F CB -0.698 38.325 39.000 0.039 0.000 1.040 313 F HN 0.070 nan 8.300 nan 0.000 0.505 314 V N 1.520 121.515 119.914 0.135 0.000 2.278 314 V HA -0.274 3.846 4.120 0.000 0.000 0.251 314 V C -0.469 175.670 176.094 0.076 0.000 1.062 314 V CA 2.404 64.726 62.300 0.036 0.000 1.038 314 V CB -1.082 30.691 31.823 -0.083 0.000 0.646 314 V HN 0.158 nan 8.190 nan 0.000 0.447 315 P HA -0.101 nan 4.420 nan 0.000 0.219 315 P C 0.981 178.188 177.300 -0.155 0.000 1.150 315 P CA 1.502 64.544 63.100 -0.096 0.000 0.814 315 P CB -0.119 31.493 31.700 -0.147 0.000 0.787 316 W N -0.276 121.121 121.300 0.161 0.000 2.453 316 W HA -0.030 4.630 4.660 0.001 0.000 0.289 316 W C 2.130 178.831 176.519 0.304 0.000 1.215 316 W CA 0.471 57.956 57.345 0.233 0.000 1.297 316 W CB -1.275 28.380 29.460 0.326 0.000 1.113 316 W HN -0.106 nan 8.180 nan 0.000 0.551 317 N N 0.306 119.330 118.700 0.541 0.000 2.149 317 N HA -0.189 4.552 4.740 0.000 0.000 0.188 317 N C 1.136 176.799 175.510 0.255 0.000 1.019 317 N CA 1.285 54.615 53.050 0.467 0.000 0.857 317 N CB -0.922 37.800 38.487 0.391 0.000 0.997 317 N HN 0.330 nan 8.380 nan 0.000 0.426 318 N N 0.184 118.976 118.700 0.155 0.000 2.573 318 N HA -0.046 4.695 4.740 0.000 0.000 0.187 318 N C 0.952 176.491 175.510 0.049 0.000 1.107 318 N CA 0.320 53.409 53.050 0.065 0.000 0.918 318 N CB 0.462 38.937 38.487 -0.020 0.000 0.966 318 N HN 0.069 nan 8.380 nan 0.000 0.448 319 V N 0.328 120.296 119.914 0.089 0.000 3.570 319 V HA -0.057 4.063 4.120 0.000 0.000 0.257 319 V C 2.072 178.256 176.094 0.149 0.000 1.272 319 V CA 0.297 62.646 62.300 0.081 0.000 1.079 319 V CB 0.723 32.556 31.823 0.018 0.000 0.829 319 V HN 0.093 nan 8.190 nan 0.000 0.454 320 V N 0.156 120.184 119.914 0.190 0.000 2.688 320 V HA -0.210 3.910 4.120 0.000 0.000 0.256 320 V C 2.137 178.306 176.094 0.125 0.000 1.084 320 V CA 2.127 64.529 62.300 0.169 0.000 1.103 320 V CB -1.074 30.816 31.823 0.112 0.000 0.688 320 V HN 0.758 nan 8.190 nan 0.000 0.480 321 D N 0.995 121.458 120.400 0.106 0.000 2.218 321 D HA -0.263 4.377 4.640 0.000 0.000 0.204 321 D C 2.047 178.416 176.300 0.115 0.000 0.976 321 D CA 1.344 55.398 54.000 0.091 0.000 0.853 321 D CB -0.403 40.441 40.800 0.074 0.000 0.939 321 D HN 0.409 nan 8.370 nan 0.000 0.481 322 R N 0.663 121.249 120.500 0.143 0.000 2.193 322 R HA 0.058 4.398 4.340 0.000 0.000 0.229 322 R C 1.851 178.317 176.300 0.277 0.000 1.110 322 R CA 0.785 57.010 56.100 0.208 0.000 0.988 322 R CB -0.551 29.866 30.300 0.194 0.000 0.871 322 R HN 0.563 nan 8.270 nan 0.000 0.458 323 I N -4.390 116.302 120.570 0.204 0.000 3.816 323 I HA 0.463 4.633 4.170 0.000 0.000 0.334 323 I C 0.524 176.702 176.117 0.101 0.000 1.551 323 I CA 0.270 61.662 61.300 0.152 0.000 1.153 323 I CB 0.566 38.670 38.000 0.174 0.000 1.197 323 I HN 0.142 nan 8.210 nan 0.000 0.439 324 G N 2.061 110.917 108.800 0.094 0.000 2.143 324 G HA2 -0.225 3.735 3.960 0.000 0.000 0.249 324 G HA3 -0.225 3.735 3.960 0.000 0.000 0.249 324 G C -0.048 174.894 174.900 0.071 0.000 0.981 324 G CA 0.059 45.200 45.100 0.068 0.000 0.665 324 G HN 0.502 nan 8.290 nan 0.000 0.528 325 I N 1.174 121.793 120.570 0.082 0.000 2.330 325 I HA 0.250 4.420 4.170 0.000 0.000 0.289 325 I C -0.123 176.032 176.117 0.064 0.000 1.001 325 I CA -0.858 60.490 61.300 0.081 0.000 1.193 325 I CB 1.382 39.421 38.000 0.065 0.000 1.345 325 I HN 0.051 nan 8.210 nan 0.000 0.461 326 N N 7.452 126.187 118.700 0.059 0.000 2.462 326 N HA 0.302 5.042 4.740 0.000 0.000 0.242 326 N C 0.742 176.290 175.510 0.063 0.000 1.010 326 N CA -0.106 52.964 53.050 0.034 0.000 0.939 326 N CB 1.174 39.656 38.487 -0.009 0.000 1.127 326 N HN 0.589 nan 8.380 nan 0.000 0.509 327 I N 2.730 123.362 120.570 0.104 0.000 2.315 327 I HA -0.212 3.958 4.170 0.000 0.000 0.248 327 I C 2.314 178.505 176.117 0.124 0.000 1.117 327 I CA 0.759 62.187 61.300 0.213 0.000 1.404 327 I CB 0.030 38.175 38.000 0.240 0.000 1.071 327 I HN 0.541 nan 8.210 nan 0.000 0.419 328 K N 1.576 121.908 120.400 -0.114 0.000 2.113 328 K HA -0.214 4.106 4.320 0.000 0.000 0.208 328 K C 2.067 178.488 176.600 -0.299 0.000 1.047 328 K CA 1.846 57.785 56.287 -0.580 0.000 0.928 328 K CB -0.080 31.920 32.500 -0.833 0.000 0.716 328 K HN 0.526 nan 8.250 nan 0.000 0.446 329 I N -3.221 117.243 120.570 -0.177 0.000 2.927 329 I HA 0.001 4.171 4.170 0.000 0.000 0.268 329 I C 1.308 177.324 176.117 -0.168 0.000 1.153 329 I CA 0.531 61.743 61.300 -0.147 0.000 1.459 329 I CB -0.088 37.842 38.000 -0.117 0.000 1.149 329 I HN 0.016 nan 8.210 nan 0.000 0.443 330 E N 1.027 121.105 120.200 -0.203 0.000 2.122 330 E HA 0.094 4.444 4.350 0.000 0.000 0.190 330 E C -0.279 175.817 176.600 -0.839 0.000 0.977 330 E CA 0.891 56.985 56.400 -0.510 0.000 0.820 330 E CB 0.185 29.573 29.700 -0.520 0.000 0.770 330 E HN 0.459 nan 8.360 nan 0.000 0.462 331 F N -0.003 119.967 119.950 0.032 0.000 2.660 331 F HA 0.292 4.819 4.527 -0.000 0.000 0.352 331 F C -2.175 173.696 175.800 0.119 0.000 1.257 331 F CA -2.227 55.822 58.000 0.080 0.000 1.200 331 F CB 1.548 40.623 39.000 0.124 0.000 1.473 331 F HN -0.129 nan 8.300 nan 0.000 0.561 332 P HA -0.202 nan 4.420 nan 0.000 0.216 332 P C 1.600 179.025 177.300 0.208 0.000 1.153 332 P CA 1.561 64.767 63.100 0.176 0.000 0.858 332 P CB 0.433 32.176 31.700 0.072 0.000 0.789 333 E N -0.663 119.622 120.200 0.143 0.000 2.072 333 E HA -0.085 4.265 4.350 0.000 0.000 0.191 333 E C 2.147 178.822 176.600 0.125 0.000 0.985 333 E CA 0.887 57.326 56.400 0.066 0.000 0.801 333 E CB -1.021 28.662 29.700 -0.029 0.000 0.750 333 E HN 0.061 nan 8.360 nan 0.000 0.452 334 V N 1.076 121.119 119.914 0.216 0.000 2.392 334 V HA -0.267 3.853 4.120 0.000 0.000 0.249 334 V C 2.251 178.598 176.094 0.421 0.000 1.059 334 V CA 1.820 64.331 62.300 0.352 0.000 1.051 334 V CB -0.652 31.425 31.823 0.424 0.000 0.658 334 V HN 0.264 nan 8.190 nan 0.000 0.455 335 Y N 1.216 121.659 120.300 0.238 0.000 2.242 335 Y HA -0.184 4.366 4.550 0.000 0.000 0.291 335 Y C 2.383 178.359 175.900 0.126 0.000 1.137 335 Y CA 1.652 59.855 58.100 0.170 0.000 1.181 335 Y CB -0.132 38.401 38.460 0.122 0.000 0.989 335 Y HN 0.202 nan 8.280 nan 0.000 0.527 336 K N -1.540 118.842 120.400 -0.031 0.000 2.167 336 K HA -0.166 4.154 4.320 0.000 0.000 0.203 336 K C 1.853 178.435 176.600 -0.030 0.000 1.052 336 K CA 1.168 57.367 56.287 -0.147 0.000 0.956 336 K CB -0.570 31.922 32.500 -0.013 0.000 0.735 336 K HN 0.401 nan 8.250 nan 0.000 0.451 337 W N 2.427 123.666 121.300 -0.102 0.000 2.354 337 W HA -0.169 4.492 4.660 0.000 0.000 0.315 337 W C 1.902 178.435 176.519 0.024 0.000 1.206 337 W CA 1.778 59.086 57.345 -0.062 0.000 1.290 337 W CB -0.699 28.718 29.460 -0.073 0.000 1.152 337 W HN -0.115 nan 8.180 nan 0.000 0.489 338 T N 1.321 115.929 114.554 0.091 0.000 2.788 338 T HA -0.201 4.150 4.350 0.000 0.000 0.268 338 T C 1.839 176.469 174.700 -0.116 0.000 1.044 338 T CA 1.658 63.708 62.100 -0.084 0.000 1.139 338 T CB -0.274 68.608 68.868 0.023 0.000 0.867 338 T HN -0.024 nan 8.240 nan 0.000 0.454 339 K N 0.594 120.862 120.400 -0.220 0.000 2.032 339 K HA -0.040 4.281 4.320 0.000 0.000 0.209 339 K C 1.221 177.701 176.600 -0.200 0.000 1.048 339 K CA 1.028 57.136 56.287 -0.298 0.000 0.927 339 K CB -0.481 31.705 32.500 -0.524 0.000 0.712 339 K HN 0.496 nan 8.250 nan 0.000 0.441 344 R N 3.845 124.366 120.500 0.034 0.000 2.458 344 R HA 0.043 4.383 4.340 0.000 0.000 0.303 344 R C -1.648 174.656 176.300 0.007 0.000 1.013 344 R CA -0.854 55.258 56.100 0.019 0.000 1.026 344 R CB 0.437 30.738 30.300 0.002 0.000 0.948 344 R HN 0.066 nan 8.270 nan 0.000 0.417 345 P HA -0.243 nan 4.420 nan 0.000 0.215 345 P C 0.932 178.238 177.300 0.009 0.000 1.153 345 P CA 1.562 64.668 63.100 0.009 0.000 0.853 345 P CB 0.168 31.875 31.700 0.011 0.000 0.788 346 A N 0.138 122.958 122.820 -0.001 0.000 1.917 346 A HA -0.149 4.171 4.320 0.000 0.000 0.219 346 A C 2.515 180.106 177.584 0.011 0.000 1.182 346 A CA 2.159 54.196 52.037 -0.000 0.000 0.633 346 A CB -1.708 17.273 19.000 -0.030 0.000 0.819 346 A HN 0.105 nan 8.150 nan 0.000 0.448 347 V N 0.009 119.920 119.914 -0.005 0.000 2.427 347 V HA -0.229 3.891 4.120 0.000 0.000 0.248 347 V C 2.383 178.483 176.094 0.011 0.000 1.051 347 V CA 1.828 64.125 62.300 -0.004 0.000 1.048 347 V CB -0.611 31.197 31.823 -0.024 0.000 0.666 347 V HN 0.567 nan 8.190 nan 0.000 0.456 348 I N 0.715 121.290 120.570 0.009 0.000 2.202 348 I HA -0.251 3.919 4.170 0.000 0.000 0.242 348 I C 2.647 178.781 176.117 0.029 0.000 1.091 348 I CA 1.986 63.291 61.300 0.008 0.000 1.368 348 I CB -0.469 37.534 38.000 0.005 0.000 1.058 348 I HN 0.404 nan 8.210 nan 0.000 0.410 349 K N 1.965 122.391 120.400 0.043 0.000 2.097 349 K HA -0.110 4.210 4.320 0.000 0.000 0.206 349 K C 2.153 178.819 176.600 0.110 0.000 1.049 349 K CA 1.495 57.819 56.287 0.062 0.000 0.933 349 K CB -0.422 32.109 32.500 0.053 0.000 0.717 349 K HN 0.201 nan 8.250 nan 0.000 0.442 350 A N 1.921 124.822 122.820 0.134 0.000 1.908 350 A HA -0.061 4.259 4.320 0.000 0.000 0.218 350 A C 2.206 179.964 177.584 0.289 0.000 1.181 350 A CA 1.341 53.510 52.037 0.220 0.000 0.627 350 A CB -0.641 18.464 19.000 0.175 0.000 0.818 350 A HN 0.335 nan 8.150 nan 0.000 0.445 351 L N -1.430 119.885 121.223 0.154 0.000 2.291 351 L HA -0.054 4.286 4.340 0.000 0.000 0.214 351 L C 2.626 179.500 176.870 0.007 0.000 1.120 351 L CA 0.931 55.775 54.840 0.007 0.000 0.799 351 L CB -0.397 41.584 42.059 -0.130 0.000 0.925 351 L HN 0.443 nan 8.230 nan 0.000 0.446 352 R N 1.018 121.570 120.500 0.085 0.000 2.105 352 R HA -0.090 4.250 4.340 0.000 0.000 0.239 352 R C 0.427 176.833 176.300 0.176 0.000 1.135 352 R CA 1.025 57.174 56.100 0.082 0.000 0.967 352 R CB -0.034 30.312 30.300 0.077 0.000 0.861 352 R HN 0.366 nan 8.270 nan 0.000 0.442 353 G N 1.153 110.149 108.800 0.326 0.000 2.798 353 G HA2 -0.113 3.847 3.960 0.000 0.000 0.658 353 G HA3 -0.113 3.847 3.960 0.000 0.000 0.658 353 G C -0.867 174.213 174.900 0.301 0.000 1.148 353 G CA -0.596 44.795 45.100 0.484 0.000 1.200 353 G HN 0.166 nan 8.290 nan 0.000 0.519 354 E N 0.000 120.337 120.200 0.228 0.000 2.725 354 E HA 0.000 4.350 4.350 0.000 0.000 0.291 354 E CA 0.000 56.452 56.400 0.087 0.000 0.976 354 E CB 0.000 29.709 29.700 0.016 0.000 0.812 354 E HN 0.000 nan 8.360 nan 0.000 0.440