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 1ev2_1_F DATA FIRST_RESID 150 DATA SEQUENCE NKRAPYWTNT EKMEKRLHAV PAANTVKFRc PAGGNPMPTM RWLKNGKEFK DATA SEQUENCE QEHRIGGYKV RNQHWSLIME SVVPSDKGNY TcVVENEYGS INHTYHLDVV DATA SEQUENCE ERSPHRPILQ AGLPANASTV VGXDVEFVCK VYSDAQPHIQ WIKHXXXXXX DATA SEQUENCE XXXXXXXXYL KVLKAAGVNT TDKEIEVLYI RNVTFEDAGE YTCLAGNSIG DATA SEQUENCE ISFHSAWLTV 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 150 N HA 0.000 nan 4.740 nan 0.000 0.220 150 N C 0.000 175.503 175.510 -0.011 0.000 1.280 150 N CA 0.000 53.039 53.050 -0.019 0.000 0.885 150 N CB 0.000 38.459 38.487 -0.047 0.000 1.341 151 K N 1.218 121.595 120.400 -0.037 0.000 2.297 151 K HA 0.800 5.118 4.320 -0.003 0.000 0.286 151 K C 0.425 176.934 176.600 -0.152 0.000 1.053 151 K CA 0.377 56.649 56.287 -0.024 0.000 0.940 151 K CB -0.117 32.363 32.500 -0.034 0.000 1.019 151 K HN 1.276 nan 8.250 nan 0.000 0.475 152 R N 0.309 120.808 120.500 -0.001 0.000 2.710 152 R HA 0.762 5.100 4.340 -0.003 0.000 0.270 152 R C -0.346 176.056 176.300 0.170 0.000 1.021 152 R CA -0.532 55.549 56.100 -0.032 0.000 0.889 152 R CB 1.289 31.539 30.300 -0.082 0.000 1.243 152 R HN 0.654 nan 8.270 nan 0.000 0.464 153 A N 2.235 125.130 122.820 0.126 0.000 2.409 153 A HA 0.388 4.707 4.320 -0.003 0.000 0.246 153 A C -1.951 175.691 177.584 0.098 0.000 1.099 153 A CA -1.075 51.045 52.037 0.139 0.000 0.789 153 A CB -0.481 18.558 19.000 0.065 0.000 1.053 153 A HN 0.670 nan 8.150 nan 0.000 0.503 154 P HA 0.326 nan 4.420 nan 0.000 0.271 154 P C -1.367 175.835 177.300 -0.163 0.000 1.218 154 P CA 0.641 63.667 63.100 -0.124 0.000 0.780 154 P CB 0.332 31.877 31.700 -0.259 0.000 0.901 155 Y N -1.920 118.112 120.300 -0.448 0.000 2.552 155 Y HA 0.529 5.078 4.550 -0.003 0.000 0.337 155 Y C -1.382 174.268 175.900 -0.418 0.000 1.094 155 Y CA -1.894 55.910 58.100 -0.494 0.000 1.028 155 Y CB 0.288 38.594 38.460 -0.256 0.000 1.321 155 Y HN 0.318 nan 8.280 nan 0.000 0.456 156 W N 2.447 123.649 121.300 -0.163 0.000 2.303 156 W HA 0.379 5.037 4.660 -0.003 0.000 0.318 156 W C 0.908 177.309 176.519 -0.198 0.000 1.362 156 W CA 0.114 57.313 57.345 -0.243 0.000 1.234 156 W CB 1.402 30.772 29.460 -0.149 0.000 1.248 156 W HN 0.811 nan 8.180 nan 0.000 0.546 157 T N -1.609 112.923 114.554 -0.037 0.000 3.107 157 T HA 0.025 4.373 4.350 -0.003 0.000 0.249 157 T C 0.359 175.092 174.700 0.054 0.000 1.096 157 T CA 0.012 62.099 62.100 -0.022 0.000 1.012 157 T CB -0.079 68.716 68.868 -0.120 0.000 0.977 157 T HN 0.434 nan 8.240 nan 0.000 0.527 158 N N 1.196 119.932 118.700 0.061 0.000 2.976 158 N HA 0.039 4.777 4.740 -0.003 0.000 0.220 158 N C 0.656 176.170 175.510 0.007 0.000 1.428 158 N CA 0.369 53.446 53.050 0.045 0.000 0.748 158 N CB 1.341 39.854 38.487 0.044 0.000 1.484 158 N HN 0.300 nan 8.380 nan 0.000 0.578 159 T N -1.782 112.780 114.554 0.015 0.000 2.962 159 T HA -0.065 4.283 4.350 -0.003 0.000 0.270 159 T C 1.809 176.484 174.700 -0.041 0.000 1.088 159 T CA 1.795 63.864 62.100 -0.052 0.000 1.127 159 T CB -0.085 68.783 68.868 0.001 0.000 0.883 159 T HN 0.421 nan 8.240 nan 0.000 0.493 160 E N 2.113 122.314 120.200 0.002 0.000 2.058 160 E HA -0.093 4.255 4.350 -0.003 0.000 0.194 160 E C 2.270 178.884 176.600 0.024 0.000 0.997 160 E CA 2.076 58.486 56.400 0.016 0.000 0.801 160 E CB -1.474 28.242 29.700 0.027 0.000 0.746 160 E HN 0.893 nan 8.360 nan 0.000 0.450 161 K N -0.370 120.047 120.400 0.028 0.000 2.555 161 K HA 0.350 4.668 4.320 -0.003 0.000 0.193 161 K C 1.851 178.509 176.600 0.096 0.000 1.032 161 K CA 1.223 57.546 56.287 0.060 0.000 1.004 161 K CB -0.441 32.099 32.500 0.066 0.000 0.804 161 K HN 0.552 nan 8.250 nan 0.000 0.496 162 M N -0.817 118.794 119.600 0.018 0.000 2.308 162 M HA 0.106 4.585 4.480 -0.003 0.000 0.269 162 M C 2.366 178.692 176.300 0.043 0.000 1.040 162 M CA 0.782 56.067 55.300 -0.025 0.000 1.024 162 M CB 1.073 33.358 32.600 -0.524 0.000 1.465 162 M HN 0.480 nan 8.290 nan 0.000 0.517 163 E N 1.814 122.051 120.200 0.062 0.000 2.153 163 E HA -0.123 4.226 4.350 -0.003 0.000 0.194 163 E C 1.245 177.944 176.600 0.165 0.000 0.988 163 E CA 1.026 57.478 56.400 0.087 0.000 0.811 163 E CB -0.305 29.427 29.700 0.054 0.000 0.746 163 E HN 0.474 nan 8.360 nan 0.000 0.466 164 K N 0.564 121.091 120.400 0.212 0.000 2.228 164 K HA 0.152 4.471 4.320 -0.003 0.000 0.284 164 K C 0.987 177.857 176.600 0.450 0.000 1.088 164 K CA -0.201 56.212 56.287 0.210 0.000 0.941 164 K CB 0.088 32.620 32.500 0.054 0.000 1.158 164 K HN 0.219 nan 8.250 nan 0.000 0.438 165 R N 1.957 122.678 120.500 0.368 0.000 2.075 165 R HA -0.022 4.316 4.340 -0.003 0.000 0.226 165 R C 0.489 177.109 176.300 0.534 0.000 1.114 165 R CA 0.483 56.840 56.100 0.429 0.000 0.972 165 R CB -0.016 30.430 30.300 0.243 0.000 0.869 165 R HN 0.356 nan 8.270 nan 0.000 0.437 166 L N 1.765 123.222 121.223 0.389 0.000 2.260 166 L HA 0.216 4.554 4.340 -0.003 0.000 0.289 166 L C -1.306 175.752 176.870 0.314 0.000 1.057 166 L CA -0.317 54.735 54.840 0.355 0.000 0.811 166 L CB 0.761 42.936 42.059 0.193 0.000 1.184 166 L HN 0.042 nan 8.230 nan 0.000 0.429 167 H N 4.778 123.991 119.070 0.239 0.000 2.673 167 H HA 0.683 5.237 4.556 -0.003 0.000 0.293 167 H C -0.324 175.075 175.328 0.118 0.000 1.065 167 H CA -0.067 56.083 56.048 0.169 0.000 1.236 167 H CB 1.185 31.076 29.762 0.214 0.000 1.389 167 H HN 0.773 nan 8.280 nan 0.000 0.481 168 A N 3.539 126.433 122.820 0.123 0.000 2.260 168 A HA 0.644 4.962 4.320 -0.003 0.000 0.314 168 A C -0.324 177.288 177.584 0.046 0.000 1.257 168 A CA -0.577 51.512 52.037 0.087 0.000 0.871 168 A CB 0.166 19.202 19.000 0.059 0.000 1.166 168 A HN 0.536 nan 8.150 nan 0.000 0.522 169 V N 0.198 120.137 119.914 0.042 0.000 3.078 169 V HA 0.856 4.974 4.120 -0.003 0.000 0.311 169 V C -3.003 173.096 176.094 0.009 0.000 1.138 169 V CA -2.501 59.805 62.300 0.011 0.000 1.007 169 V CB 2.178 33.994 31.823 -0.011 0.000 1.045 169 V HN 0.687 nan 8.190 nan 0.000 0.432 170 P HA 0.351 nan 4.420 nan 0.000 0.275 170 P C -0.031 177.269 177.300 -0.000 0.000 1.227 170 P CA 0.222 63.323 63.100 0.002 0.000 0.781 170 P CB 1.258 32.956 31.700 -0.003 0.000 0.906 171 A N 2.914 125.739 122.820 0.008 0.000 2.520 171 A HA 0.361 4.679 4.320 -0.003 0.000 0.235 171 A C 1.351 178.935 177.584 -0.001 0.000 1.065 171 A CA 0.832 52.873 52.037 0.008 0.000 0.764 171 A CB -1.200 17.810 19.000 0.016 0.000 1.002 171 A HN 0.907 nan 8.150 nan 0.000 0.502 172 A N 1.487 124.304 122.820 -0.004 0.000 3.410 172 A HA -0.156 4.163 4.320 -0.003 0.000 0.253 172 A C 0.465 178.036 177.584 -0.022 0.000 1.178 172 A CA 1.086 53.117 52.037 -0.010 0.000 1.334 172 A CB -2.650 16.346 19.000 -0.007 0.000 1.097 172 A HN 0.933 nan 8.150 nan 0.000 0.921 173 N N 0.070 118.752 118.700 -0.029 0.000 2.458 173 N HA 0.613 5.351 4.740 -0.003 0.000 0.271 173 N C 0.076 175.548 175.510 -0.064 0.000 1.210 173 N CA 0.683 53.706 53.050 -0.045 0.000 0.978 173 N CB 0.570 39.029 38.487 -0.046 0.000 1.206 173 N HN 0.264 nan 8.380 nan 0.000 0.536 174 T N 0.270 114.776 114.554 -0.081 0.000 2.875 174 T HA 0.516 4.864 4.350 -0.003 0.000 0.284 174 T C -0.436 174.164 174.700 -0.167 0.000 0.995 174 T CA -0.455 61.578 62.100 -0.111 0.000 1.060 174 T CB 0.735 69.544 68.868 -0.098 0.000 0.967 174 T HN 0.027 nan 8.240 nan 0.000 0.476 175 V N 3.583 123.347 119.914 -0.250 0.000 2.628 175 V HA 0.606 4.724 4.120 -0.003 0.000 0.306 175 V C -0.130 175.639 176.094 -0.543 0.000 1.045 175 V CA -0.843 61.203 62.300 -0.422 0.000 0.905 175 V CB 1.956 33.441 31.823 -0.563 0.000 0.997 175 V HN 0.728 nan 8.190 nan 0.000 0.436 176 K N 3.272 123.299 120.400 -0.622 0.000 2.507 176 K HA 0.612 4.930 4.320 -0.003 0.000 0.252 176 K C -1.983 174.216 176.600 -0.667 0.000 0.943 176 K CA -0.467 55.497 56.287 -0.538 0.000 0.808 176 K CB 1.324 33.667 32.500 -0.262 0.000 1.142 176 K HN 0.440 nan 8.250 nan 0.000 0.426 177 F N 2.803 122.501 119.950 -0.419 0.000 2.443 177 F HA 0.553 5.078 4.527 -0.003 0.000 0.335 177 F C 0.339 176.109 175.800 -0.051 0.000 1.104 177 F CA -0.597 57.125 58.000 -0.464 0.000 1.013 177 F CB 1.640 40.319 39.000 -0.536 0.000 1.136 177 F HN 0.299 nan 8.300 nan 0.000 0.470 178 R N 1.395 122.094 120.500 0.332 0.000 2.744 178 R HA 0.702 5.040 4.340 -0.003 0.000 0.279 178 R C -1.637 174.922 176.300 0.431 0.000 0.977 178 R CA -0.687 55.665 56.100 0.421 0.000 0.906 178 R CB 1.967 32.414 30.300 0.245 0.000 1.197 178 R HN 0.647 nan 8.270 nan 0.000 0.463 179 c N 2.481 121.303 118.600 0.370 0.000 3.517 179 c HA 0.251 4.819 4.570 -0.003 0.000 0.202 179 c C -2.502 171.641 174.090 0.089 0.000 1.370 179 c CA -1.553 54.794 56.329 0.030 0.000 1.308 179 c CB 0.301 42.752 42.510 -0.098 0.000 1.840 179 c HN 0.557 nan 8.230 nan 0.000 0.525 180 P HA 0.210 nan 4.420 nan 0.000 0.258 180 P C -0.102 176.982 177.300 -0.360 0.000 1.172 180 P CA 1.247 64.293 63.100 -0.092 0.000 0.762 180 P CB 0.474 32.202 31.700 0.046 0.000 0.764 181 A N 3.443 125.575 122.820 -1.146 0.000 2.469 181 A HA 0.872 5.191 4.320 -0.003 0.000 0.299 181 A C -0.142 176.841 177.584 -1.002 0.000 1.098 181 A CA -0.339 51.078 52.037 -1.032 0.000 0.737 181 A CB 1.849 20.184 19.000 -1.108 0.000 1.312 181 A HN 0.520 nan 8.150 nan 0.000 0.414 182 G N -1.434 106.743 108.800 -1.037 0.000 2.714 182 G HA2 0.892 4.851 3.960 -0.003 0.000 0.292 182 G HA3 0.892 4.851 3.960 -0.003 0.000 0.292 182 G C -0.202 174.423 174.900 -0.459 0.000 1.308 182 G CA -0.492 44.129 45.100 -0.799 0.000 0.964 182 G HN 2.135 nan 8.290 nan 0.000 0.484 183 G N -2.706 106.121 108.800 0.044 0.000 2.352 183 G HA2 0.580 4.538 3.960 -0.003 0.000 0.303 183 G HA3 0.580 4.538 3.960 -0.003 0.000 0.303 183 G C -1.136 173.861 174.900 0.161 0.000 1.593 183 G CA 0.202 45.407 45.100 0.175 0.000 0.963 183 G HN 1.754 nan 8.290 nan 0.000 0.685 184 N N 2.144 120.950 118.700 0.176 0.000 2.533 184 N HA 0.865 5.603 4.740 -0.003 0.000 0.289 184 N C -2.362 173.282 175.510 0.224 0.000 1.103 184 N CA -1.065 52.083 53.050 0.162 0.000 0.877 184 N CB 3.038 41.604 38.487 0.133 0.000 1.419 184 N HN 0.650 nan 8.380 nan 0.000 0.517 185 P HA 0.131 nan 4.420 nan 0.000 0.271 185 P C -0.125 177.233 177.300 0.097 0.000 1.233 185 P CA -0.381 62.777 63.100 0.097 0.000 0.789 185 P CB 0.560 32.289 31.700 0.048 0.000 0.951 186 M N 2.456 122.121 119.600 0.107 0.000 2.408 186 M HA 0.045 4.523 4.480 -0.003 0.000 0.363 186 M C -1.732 174.658 176.300 0.149 0.000 1.636 186 M CA -0.836 54.554 55.300 0.151 0.000 1.029 186 M CB -0.826 31.867 32.600 0.154 0.000 2.068 186 M HN 0.270 nan 8.290 nan 0.000 0.466 187 P HA 0.182 nan 4.420 nan 0.000 0.274 187 P C -0.460 176.988 177.300 0.247 0.000 1.231 187 P CA -0.258 62.921 63.100 0.131 0.000 0.790 187 P CB 0.317 32.026 31.700 0.015 0.000 0.951 188 T N -0.901 113.750 114.554 0.161 0.000 2.881 188 T HA 0.625 4.974 4.350 -0.003 0.000 0.278 188 T C 0.044 174.876 174.700 0.220 0.000 0.982 188 T CA -0.802 61.403 62.100 0.174 0.000 0.989 188 T CB 0.916 69.841 68.868 0.096 0.000 1.058 188 T HN 0.543 nan 8.240 nan 0.000 0.529 189 M N 1.119 120.850 119.600 0.218 0.000 2.393 189 M HA 0.604 5.083 4.480 -0.003 0.000 0.299 189 M C -1.541 174.845 176.300 0.143 0.000 1.103 189 M CA -0.697 54.725 55.300 0.205 0.000 0.910 189 M CB 1.844 34.661 32.600 0.360 0.000 1.659 189 M HN 0.766 nan 8.290 nan 0.000 0.445 190 R N 3.066 123.589 120.500 0.038 0.000 2.673 190 R HA 0.551 4.890 4.340 -0.003 0.000 0.281 190 R C -2.201 174.089 176.300 -0.017 0.000 0.991 190 R CA -0.569 55.593 56.100 0.102 0.000 0.896 190 R CB 1.914 32.272 30.300 0.096 0.000 1.201 190 R HN 0.680 nan 8.270 nan 0.000 0.457 191 W N 2.993 124.401 121.300 0.180 0.000 2.632 191 W HA 0.533 5.191 4.660 -0.003 0.000 0.328 191 W C -0.591 176.024 176.519 0.159 0.000 1.044 191 W CA -0.494 56.952 57.345 0.169 0.000 1.225 191 W CB 1.225 30.803 29.460 0.196 0.000 1.396 191 W HN 0.189 nan 8.180 nan 0.000 0.499 192 L N 2.934 124.317 121.223 0.266 0.000 2.334 192 L HA 0.591 4.930 4.340 -0.003 0.000 0.273 192 L C -0.120 176.690 176.870 -0.101 0.000 1.013 192 L CA -1.324 53.583 54.840 0.112 0.000 0.816 192 L CB 1.732 43.800 42.059 0.014 0.000 1.278 192 L HN 0.280 nan 8.230 nan 0.000 0.431 193 K N 2.551 122.793 120.400 -0.263 0.000 2.358 193 K HA 0.275 4.593 4.320 -0.003 0.000 0.260 193 K C -0.526 175.813 176.600 -0.435 0.000 0.956 193 K CA -0.482 55.394 56.287 -0.685 0.000 0.834 193 K CB 0.677 32.615 32.500 -0.936 0.000 1.102 193 K HN 0.647 nan 8.250 nan 0.000 0.431 194 N N 3.254 121.685 118.700 -0.448 0.000 2.725 194 N HA -0.199 4.540 4.740 -0.003 0.000 0.251 194 N C 0.454 175.861 175.510 -0.171 0.000 1.031 194 N CA 1.423 54.311 53.050 -0.270 0.000 0.720 194 N CB -1.344 37.001 38.487 -0.236 0.000 0.930 194 N HN 1.110 nan 8.380 nan 0.000 0.543 195 G N -1.389 107.319 108.800 -0.153 0.000 2.166 195 G HA2 -0.371 3.587 3.960 -0.003 0.000 0.260 195 G HA3 -0.371 3.587 3.960 -0.003 0.000 0.260 195 G C 0.042 174.912 174.900 -0.050 0.000 0.986 195 G CA 1.303 46.349 45.100 -0.089 0.000 0.683 195 G HN 0.622 nan 8.290 nan 0.000 0.527 196 K N -0.178 120.194 120.400 -0.046 0.000 2.443 196 K HA 0.511 4.829 4.320 -0.003 0.000 0.251 196 K C 0.038 176.691 176.600 0.089 0.000 0.972 196 K CA -0.915 55.381 56.287 0.016 0.000 0.833 196 K CB 1.917 34.420 32.500 0.005 0.000 1.317 196 K HN 0.236 nan 8.250 nan 0.000 0.441 197 E N 2.193 122.483 120.200 0.149 0.000 2.608 197 E HA -0.128 4.220 4.350 -0.003 0.000 0.259 197 E C -1.306 175.539 176.600 0.408 0.000 0.951 197 E CA 0.183 56.727 56.400 0.240 0.000 0.945 197 E CB 0.391 30.214 29.700 0.205 0.000 0.916 197 E HN 0.438 nan 8.360 nan 0.000 0.477 198 F N 4.799 124.896 119.950 0.246 0.000 2.391 198 F HA 0.319 4.844 4.527 -0.002 0.000 0.359 198 F C -0.185 175.871 175.800 0.426 0.000 1.122 198 F CA -0.964 57.243 58.000 0.345 0.000 1.120 198 F CB 0.541 39.620 39.000 0.132 0.000 1.142 198 F HN 0.335 nan 8.300 nan 0.000 0.483 199 K N 4.596 125.226 120.400 0.383 0.000 2.156 199 K HA 0.206 4.525 4.320 -0.003 0.000 0.250 199 K C 0.682 177.174 176.600 -0.181 0.000 0.955 199 K CA -0.990 55.241 56.287 -0.094 0.000 0.855 199 K CB 1.680 33.928 32.500 -0.420 0.000 1.101 199 K HN 0.581 nan 8.250 nan 0.000 0.434 200 Q N 1.479 121.130 119.800 -0.248 0.000 2.152 200 Q HA -0.221 4.117 4.340 -0.003 0.000 0.206 200 Q C 1.465 177.364 176.000 -0.168 0.000 0.985 200 Q CA 1.714 57.325 55.803 -0.320 0.000 0.863 200 Q CB 0.006 28.542 28.738 -0.337 0.000 0.904 200 Q HN 0.706 nan 8.270 nan 0.000 0.422 201 E N -0.441 119.654 120.200 -0.174 0.000 2.516 201 E HA -0.156 4.192 4.350 -0.003 0.000 0.199 201 E C 0.854 177.475 176.600 0.036 0.000 1.069 201 E CA 0.480 56.830 56.400 -0.084 0.000 0.876 201 E CB -0.188 29.454 29.700 -0.096 0.000 0.843 201 E HN 0.411 nan 8.360 nan 0.000 0.530 202 H N 1.826 120.967 119.070 0.117 0.000 2.546 202 H HA 0.108 4.663 4.556 -0.003 0.000 0.277 202 H C 0.690 176.158 175.328 0.234 0.000 1.004 202 H CA 1.003 57.181 56.048 0.218 0.000 1.231 202 H CB 0.063 30.069 29.762 0.406 0.000 1.382 202 H HN 0.340 nan 8.280 nan 0.000 0.580 203 R N -0.784 119.886 120.500 0.283 0.000 2.663 203 R HA 0.254 4.592 4.340 -0.003 0.000 0.267 203 R C -1.168 175.206 176.300 0.123 0.000 1.038 203 R CA -0.865 55.368 56.100 0.221 0.000 0.886 203 R CB 1.066 31.542 30.300 0.294 0.000 1.249 203 R HN -0.246 nan 8.270 nan 0.000 0.463 204 I N 2.055 122.681 120.570 0.094 0.000 2.741 204 I HA 0.081 4.249 4.170 -0.003 0.000 0.288 204 I C 1.528 177.668 176.117 0.038 0.000 1.192 204 I CA 1.809 63.141 61.300 0.053 0.000 1.426 204 I CB -0.059 37.968 38.000 0.044 0.000 1.367 204 I HN 1.097 nan 8.210 nan 0.000 0.563 205 G N 4.335 113.140 108.800 0.007 0.000 2.184 205 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.264 205 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.264 205 G C 0.904 175.783 174.900 -0.036 0.000 0.975 205 G CA 0.573 45.664 45.100 -0.015 0.000 0.642 205 G HN 1.517 nan 8.290 nan 0.000 0.536 206 G N -0.566 108.219 108.800 -0.025 0.000 2.581 206 G HA2 0.215 4.174 3.960 -0.003 0.000 0.291 206 G HA3 0.215 4.174 3.960 -0.003 0.000 0.291 206 G C 0.130 175.026 174.900 -0.006 0.000 1.277 206 G CA 1.411 46.462 45.100 -0.081 0.000 0.959 206 G HN 2.327 nan 8.290 nan 0.000 0.554 207 Y N -2.377 117.820 120.300 -0.172 0.000 2.689 207 Y HA 0.862 5.411 4.550 -0.002 0.000 0.333 207 Y C -0.382 175.437 175.900 -0.135 0.000 1.190 207 Y CA -1.345 56.666 58.100 -0.149 0.000 1.063 207 Y CB 1.022 39.374 38.460 -0.181 0.000 1.294 207 Y HN 0.642 nan 8.280 nan 0.000 0.466 208 K N 1.186 121.637 120.400 0.085 0.000 2.371 208 K HA 0.765 5.084 4.320 -0.003 0.000 0.251 208 K C -1.846 174.802 176.600 0.080 0.000 0.934 208 K CA -1.108 55.181 56.287 0.003 0.000 0.798 208 K CB 3.018 35.497 32.500 -0.036 0.000 1.204 208 K HN 0.527 nan 8.250 nan 0.000 0.427 209 V N 1.653 121.604 119.914 0.060 0.000 2.638 209 V HA 0.617 4.735 4.120 -0.003 0.000 0.306 209 V C -0.545 175.571 176.094 0.036 0.000 1.052 209 V CA -0.808 61.542 62.300 0.082 0.000 0.885 209 V CB 1.618 33.558 31.823 0.194 0.000 0.999 209 V HN 0.862 nan 8.190 nan 0.000 0.424 210 R N 2.233 122.748 120.500 0.024 0.000 2.332 210 R HA 0.388 4.726 4.340 -0.003 0.000 0.306 210 R C 0.525 176.781 176.300 -0.072 0.000 1.117 210 R CA -0.476 55.611 56.100 -0.023 0.000 1.108 210 R CB -0.420 29.865 30.300 -0.025 0.000 1.126 210 R HN 0.795 nan 8.270 nan 0.000 0.548 211 N N 1.365 119.989 118.700 -0.126 0.000 2.137 211 N HA -0.275 4.463 4.740 -0.003 0.000 0.190 211 N C 2.352 177.502 175.510 -0.600 0.000 1.017 211 N CA 1.922 54.777 53.050 -0.326 0.000 0.859 211 N CB -0.052 38.273 38.487 -0.271 0.000 1.002 211 N HN 0.836 nan 8.380 nan 0.000 0.428 212 Q N 0.261 119.851 119.800 -0.351 0.000 2.234 212 Q HA -0.167 4.171 4.340 -0.003 0.000 0.206 212 Q C 1.935 177.777 176.000 -0.264 0.000 0.980 212 Q CA 2.239 57.863 55.803 -0.297 0.000 0.869 212 Q CB -1.822 26.838 28.738 -0.129 0.000 0.912 212 Q HN 0.940 nan 8.270 nan 0.000 0.436 213 H N -4.458 114.504 119.070 -0.180 0.000 2.652 213 H HA 0.379 4.933 4.556 -0.003 0.000 0.274 213 H C 0.450 175.903 175.328 0.209 0.000 1.021 213 H CA -0.241 55.828 56.048 0.034 0.000 1.187 213 H CB -0.462 29.337 29.762 0.061 0.000 1.505 213 H HN 0.758 nan 8.280 nan 0.000 0.530 214 W N 1.229 122.631 121.300 0.171 0.000 6.351 214 W HA -0.167 4.492 4.660 -0.002 0.000 0.403 214 W C 0.518 177.262 176.519 0.375 0.000 1.540 214 W CA 0.886 58.386 57.345 0.259 0.000 1.055 214 W CB -2.287 27.302 29.460 0.215 0.000 2.721 214 W HN 0.821 nan 8.180 nan 0.000 1.542 215 S N -0.572 115.370 115.700 0.403 0.000 2.599 215 S HA 0.869 5.337 4.470 -0.003 0.000 0.294 215 S C -1.024 173.596 174.600 0.035 0.000 1.094 215 S CA -1.318 57.052 58.200 0.285 0.000 0.931 215 S CB 2.668 65.938 63.200 0.116 0.000 1.093 215 S HN 0.496 nan 8.310 nan 0.000 0.488 216 L N 1.942 122.944 121.223 -0.368 0.000 2.356 216 L HA 0.721 5.059 4.340 -0.003 0.000 0.277 216 L C -1.531 175.100 176.870 -0.398 0.000 0.996 216 L CA -0.700 53.732 54.840 -0.681 0.000 0.822 216 L CB 1.010 42.087 42.059 -1.636 0.000 1.256 216 L HN 0.847 nan 8.230 nan 0.000 0.413 217 I N 5.847 126.286 120.570 -0.219 0.000 2.465 217 I HA 0.457 4.625 4.170 -0.003 0.000 0.291 217 I C -0.705 175.350 176.117 -0.103 0.000 1.014 217 I CA -0.473 60.716 61.300 -0.184 0.000 1.093 217 I CB 1.941 39.869 38.000 -0.119 0.000 1.267 217 I HN 0.606 nan 8.210 nan 0.000 0.431 218 M N 5.724 125.230 119.600 -0.158 0.000 2.142 218 M HA 0.376 4.855 4.480 -0.003 0.000 0.299 218 M C -0.846 175.401 176.300 -0.088 0.000 0.960 218 M CA -0.456 54.800 55.300 -0.073 0.000 0.920 218 M CB 2.009 34.558 32.600 -0.086 0.000 1.541 218 M HN 0.452 nan 8.290 nan 0.000 0.429 219 E N 0.947 121.121 120.200 -0.044 0.000 2.283 219 E HA 0.413 4.762 4.350 -0.003 0.000 0.271 219 E C -0.143 176.441 176.600 -0.027 0.000 1.031 219 E CA -0.515 55.857 56.400 -0.046 0.000 0.868 219 E CB 1.092 30.769 29.700 -0.038 0.000 1.094 219 E HN 0.686 nan 8.360 nan 0.000 0.401 220 S N 0.014 115.695 115.700 -0.030 0.000 3.524 220 S HA -0.159 4.309 4.470 -0.003 0.000 0.377 220 S C 0.217 174.814 174.600 -0.004 0.000 0.949 220 S CA 0.356 58.546 58.200 -0.016 0.000 1.264 220 S CB -2.058 61.137 63.200 -0.007 0.000 0.918 220 S HN 0.529 nan 8.310 nan 0.000 0.517 221 V N -0.585 119.320 119.914 -0.015 0.000 2.999 221 V HA 0.678 4.797 4.120 -0.003 0.000 0.307 221 V C 0.688 176.793 176.094 0.018 0.000 1.084 221 V CA 0.056 62.357 62.300 0.002 0.000 1.155 221 V CB 1.272 33.083 31.823 -0.021 0.000 0.975 221 V HN 0.908 nan 8.190 nan 0.000 0.490 222 V N -0.466 119.470 119.914 0.038 0.000 3.141 222 V HA 0.611 4.729 4.120 -0.003 0.000 0.312 222 V C -2.040 174.086 176.094 0.052 0.000 1.157 222 V CA -1.984 60.340 62.300 0.041 0.000 1.041 222 V CB 1.090 32.939 31.823 0.044 0.000 1.071 222 V HN 0.564 nan 8.190 nan 0.000 0.441 223 P HA -0.187 nan 4.420 nan 0.000 0.216 223 P C 1.841 179.178 177.300 0.062 0.000 1.154 223 P CA 2.610 65.741 63.100 0.051 0.000 0.865 223 P CB 0.021 31.745 31.700 0.042 0.000 0.789 224 S N -1.761 113.977 115.700 0.064 0.000 2.500 224 S HA -0.137 4.331 4.470 -0.003 0.000 0.239 224 S C 1.463 176.121 174.600 0.097 0.000 0.989 224 S CA 1.102 59.344 58.200 0.071 0.000 0.951 224 S CB -0.995 62.247 63.200 0.070 0.000 0.759 224 S HN 0.143 nan 8.310 nan 0.000 0.523 225 D N 1.527 121.997 120.400 0.116 0.000 2.363 225 D HA 0.043 4.681 4.640 -0.003 0.000 0.220 225 D C 0.711 177.138 176.300 0.211 0.000 0.994 225 D CA 0.394 54.498 54.000 0.173 0.000 0.890 225 D CB -0.123 40.763 40.800 0.143 0.000 0.906 225 D HN 0.591 nan 8.370 nan 0.000 0.530 226 K N 0.761 121.248 120.400 0.146 0.000 2.489 226 K HA 0.238 4.556 4.320 -0.003 0.000 0.278 226 K C 0.375 177.049 176.600 0.122 0.000 1.000 226 K CA 0.423 56.799 56.287 0.149 0.000 1.012 226 K CB 0.399 32.957 32.500 0.096 0.000 0.903 226 K HN 0.129 nan 8.250 nan 0.000 0.485 227 G N 2.267 111.154 108.800 0.145 0.000 2.345 227 G HA2 -0.010 3.948 3.960 -0.003 0.000 0.285 227 G HA3 -0.010 3.948 3.960 -0.003 0.000 0.285 227 G C -1.788 173.083 174.900 -0.048 0.000 1.297 227 G CA -0.942 44.149 45.100 -0.016 0.000 0.875 227 G HN 0.604 nan 8.290 nan 0.000 0.506 228 N N -0.183 118.344 118.700 -0.288 0.000 2.430 228 N HA 0.621 5.360 4.740 -0.003 0.000 0.292 228 N C -1.635 173.467 175.510 -0.680 0.000 1.051 228 N CA -0.094 52.764 53.050 -0.320 0.000 0.917 228 N CB 1.529 39.881 38.487 -0.225 0.000 1.164 228 N HN 0.414 nan 8.380 nan 0.000 0.484 229 Y N 0.000 120.109 120.300 -0.319 0.000 2.326 229 Y HA 0.322 4.871 4.550 -0.003 0.000 0.329 229 Y C 0.180 175.992 175.900 -0.147 0.000 0.973 229 Y CA -0.614 57.340 58.100 -0.243 0.000 1.162 229 Y CB 1.698 39.957 38.460 -0.336 0.000 1.147 229 Y HN 0.236 nan 8.280 nan 0.000 0.456 230 T N 3.040 117.604 114.554 0.016 0.000 2.797 230 T HA 0.439 4.787 4.350 -0.003 0.000 0.279 230 T C -0.529 174.069 174.700 -0.170 0.000 0.991 230 T CA -0.687 61.353 62.100 -0.099 0.000 0.979 230 T CB 0.324 69.105 68.868 -0.145 0.000 0.943 230 T HN 0.763 nan 8.240 nan 0.000 0.444 231 c N 2.154 120.480 118.600 -0.457 0.000 2.295 231 c HA 0.875 5.443 4.570 -0.003 0.000 0.331 231 c C -0.104 173.799 174.090 -0.310 0.000 1.280 231 c CA -0.895 54.922 56.329 -0.853 0.000 1.746 231 c CB -0.727 41.032 42.510 -1.252 0.000 2.328 231 c HN 0.631 nan 8.230 nan 0.000 0.521 232 V N 4.696 124.468 119.914 -0.237 0.000 2.409 232 V HA 0.614 4.732 4.120 -0.003 0.000 0.291 232 V C -0.118 175.952 176.094 -0.041 0.000 1.020 232 V CA -0.274 61.982 62.300 -0.074 0.000 0.848 232 V CB 1.382 33.175 31.823 -0.050 0.000 0.990 232 V HN 0.857 nan 8.190 nan 0.000 0.430 233 V N 3.668 123.566 119.914 -0.027 0.000 2.540 233 V HA 0.954 5.072 4.120 -0.003 0.000 0.302 233 V C 0.106 176.147 176.094 -0.089 0.000 1.035 233 V CA -0.106 62.166 62.300 -0.045 0.000 0.873 233 V CB 1.559 33.302 31.823 -0.133 0.000 0.992 233 V HN 1.102 nan 8.190 nan 0.000 0.428 234 E N 2.917 123.094 120.200 -0.038 0.000 2.412 234 E HA 0.804 5.152 4.350 -0.003 0.000 0.279 234 E C -1.152 175.429 176.600 -0.031 0.000 0.984 234 E CA -0.681 55.689 56.400 -0.049 0.000 0.788 234 E CB 2.497 32.174 29.700 -0.038 0.000 1.277 234 E HN 0.973 nan 8.360 nan 0.000 0.455 235 N N -2.085 116.580 118.700 -0.058 0.000 3.344 235 N HA 0.543 5.281 4.740 -0.003 0.000 0.296 235 N C 0.981 176.387 175.510 -0.174 0.000 1.571 235 N CA 0.332 53.327 53.050 -0.091 0.000 0.844 235 N CB 0.353 38.801 38.487 -0.065 0.000 1.718 235 N HN 0.787 nan 8.380 nan 0.000 0.589 236 E N -0.871 119.123 120.200 -0.344 0.000 2.267 236 E HA -0.100 4.248 4.350 -0.003 0.000 0.197 236 E C 0.593 176.922 176.600 -0.451 0.000 0.998 236 E CA 1.486 57.605 56.400 -0.468 0.000 0.830 236 E CB -1.180 28.117 29.700 -0.672 0.000 0.751 236 E HN 0.622 nan 8.360 nan 0.000 0.491 237 Y N -1.101 119.188 120.300 -0.018 0.000 2.458 237 Y HA 0.493 5.042 4.550 -0.003 0.000 0.256 237 Y C 1.261 177.137 175.900 -0.040 0.000 1.159 237 Y CA -0.155 57.929 58.100 -0.026 0.000 1.261 237 Y CB 1.204 39.649 38.460 -0.025 0.000 1.119 237 Y HN 0.443 nan 8.280 nan 0.000 0.524 238 G N -0.629 108.191 108.800 0.033 0.000 2.325 238 G HA2 0.352 4.310 3.960 -0.003 0.000 0.297 238 G HA3 0.352 4.310 3.960 -0.003 0.000 0.297 238 G C -1.829 173.040 174.900 -0.053 0.000 1.448 238 G CA -0.745 44.351 45.100 -0.008 0.000 0.838 238 G HN -0.143 nan 8.290 nan 0.000 0.579 239 S N -0.607 115.053 115.700 -0.068 0.000 2.614 239 S HA 0.761 5.229 4.470 -0.003 0.000 0.275 239 S C -0.562 173.976 174.600 -0.103 0.000 1.161 239 S CA -0.503 57.648 58.200 -0.083 0.000 0.969 239 S CB 0.541 63.711 63.200 -0.050 0.000 1.059 239 S HN 1.428 nan 8.310 nan 0.000 0.482 240 I N 2.616 123.094 120.570 -0.153 0.000 2.865 240 I HA 0.727 4.895 4.170 -0.003 0.000 0.302 240 I C -1.040 175.080 176.117 0.006 0.000 1.140 240 I CA -0.920 60.295 61.300 -0.140 0.000 1.021 240 I CB 2.469 40.233 38.000 -0.393 0.000 1.233 240 I HN 0.708 nan 8.210 nan 0.000 0.427 241 N N 1.659 120.461 118.700 0.171 0.000 2.525 241 N HA 0.501 5.239 4.740 -0.003 0.000 0.270 241 N C -1.745 173.938 175.510 0.288 0.000 1.321 241 N CA -0.644 52.540 53.050 0.222 0.000 0.797 241 N CB 2.517 41.027 38.487 0.037 0.000 1.529 241 N HN 0.910 nan 8.380 nan 0.000 0.491 242 H N -1.003 118.027 119.070 -0.067 0.000 2.996 242 H HA 0.517 5.071 4.556 -0.003 0.000 0.368 242 H C -1.604 173.476 175.328 -0.413 0.000 1.185 242 H CA -0.041 55.827 56.048 -0.299 0.000 1.160 242 H CB 2.184 31.577 29.762 -0.615 0.000 1.820 242 H HN 0.577 nan 8.280 nan 0.000 0.547 243 T N 4.225 118.108 114.554 -1.119 0.000 2.824 243 T HA 0.360 4.709 4.350 -0.003 0.000 0.282 243 T C -1.164 172.865 174.700 -1.118 0.000 0.993 243 T CA -0.456 61.113 62.100 -0.884 0.000 0.967 243 T CB 0.375 68.905 68.868 -0.564 0.000 0.960 243 T HN 0.378 nan 8.240 nan 0.000 0.441 244 Y N 1.482 121.372 120.300 -0.683 0.000 2.487 244 Y HA 0.462 5.011 4.550 -0.003 0.000 0.337 244 Y C 0.787 176.295 175.900 -0.654 0.000 1.076 244 Y CA -1.122 56.602 58.100 -0.627 0.000 1.115 244 Y CB 1.415 39.333 38.460 -0.904 0.000 1.235 244 Y HN 0.557 nan 8.280 nan 0.000 0.468 245 H N 3.002 122.150 119.070 0.130 0.000 2.489 245 H HA 0.378 4.932 4.556 -0.003 0.000 0.343 245 H C -1.366 174.111 175.328 0.249 0.000 1.086 245 H CA -0.792 55.337 56.048 0.135 0.000 1.198 245 H CB 2.382 32.200 29.762 0.093 0.000 1.490 245 H HN 0.431 nan 8.280 nan 0.000 0.504 246 L N 2.966 124.414 121.223 0.374 0.000 2.329 246 L HA 0.426 4.764 4.340 -0.003 0.000 0.279 246 L C -0.737 176.281 176.870 0.247 0.000 1.014 246 L CA -0.249 54.805 54.840 0.356 0.000 0.814 246 L CB 1.577 43.859 42.059 0.372 0.000 1.257 246 L HN 0.530 nan 8.230 nan 0.000 0.424 247 D N 2.964 123.479 120.400 0.192 0.000 2.879 247 D HA 0.548 5.187 4.640 -0.003 0.000 0.236 247 D C -1.584 174.773 176.300 0.096 0.000 1.171 247 D CA -0.074 54.003 54.000 0.129 0.000 0.868 247 D CB 2.542 43.407 40.800 0.108 0.000 1.598 247 D HN 0.326 nan 8.370 nan 0.000 0.497 248 V N 2.636 122.595 119.914 0.075 0.000 2.495 248 V HA 0.552 4.670 4.120 -0.003 0.000 0.298 248 V C -0.102 176.018 176.094 0.043 0.000 1.031 248 V CA -0.813 61.519 62.300 0.053 0.000 0.871 248 V CB 1.891 33.743 31.823 0.049 0.000 0.988 248 V HN 0.382 nan 8.190 nan 0.000 0.432 249 V N 3.755 123.689 119.914 0.034 0.000 2.487 249 V HA 0.403 4.521 4.120 -0.003 0.000 0.298 249 V C -0.087 176.022 176.094 0.026 0.000 1.028 249 V CA -0.740 61.578 62.300 0.030 0.000 0.860 249 V CB 1.779 33.619 31.823 0.028 0.000 0.991 249 V HN 0.929 nan 8.190 nan 0.000 0.427 250 E N 4.663 124.881 120.200 0.029 0.000 2.229 250 E HA 0.422 4.770 4.350 -0.003 0.000 0.283 250 E C -0.604 176.014 176.600 0.031 0.000 1.030 250 E CA -0.717 55.700 56.400 0.028 0.000 0.836 250 E CB 1.096 30.814 29.700 0.031 0.000 1.068 250 E HN 0.367 nan 8.360 nan 0.000 0.401 251 R N 1.276 121.793 120.500 0.028 0.000 2.540 251 R HA 0.346 4.684 4.340 -0.003 0.000 0.287 251 R C -0.399 175.927 176.300 0.044 0.000 0.980 251 R CA -0.734 55.383 56.100 0.029 0.000 0.966 251 R CB 1.661 31.969 30.300 0.014 0.000 1.106 251 R HN 0.381 nan 8.270 nan 0.000 0.480 252 S N 3.154 118.891 115.700 0.061 0.000 2.622 252 S HA 0.356 4.824 4.470 -0.003 0.000 0.283 252 S C -2.092 172.554 174.600 0.077 0.000 1.197 252 S CA -1.298 56.974 58.200 0.121 0.000 1.146 252 S CB 0.781 64.080 63.200 0.164 0.000 1.007 252 S HN 0.348 nan 8.310 nan 0.000 0.478 253 P HA 0.226 nan 4.420 nan 0.000 0.237 253 P C -0.733 176.406 177.300 -0.269 0.000 1.723 253 P CA -0.112 62.903 63.100 -0.141 0.000 0.882 253 P CB -0.565 31.040 31.700 -0.159 0.000 1.810 254 H N -0.153 118.918 119.070 0.001 0.000 2.616 254 H HA 0.426 4.981 4.556 -0.003 0.000 0.353 254 H C 1.082 176.411 175.328 0.001 0.000 1.170 254 H CA -0.771 55.277 56.048 -0.001 0.000 1.212 254 H CB 1.375 31.134 29.762 -0.004 0.000 1.653 254 H HN 0.096 nan 8.280 nan 0.000 0.537 255 R N 1.740 122.316 120.500 0.127 0.000 2.726 255 R HA 0.267 4.605 4.340 -0.003 0.000 0.272 255 R C -2.466 173.875 176.300 0.067 0.000 1.097 255 R CA -1.673 54.468 56.100 0.068 0.000 1.198 255 R CB -0.365 29.961 30.300 0.043 0.000 1.114 255 R HN 0.352 nan 8.270 nan 0.000 0.550 256 P HA -0.006 nan 4.420 nan 0.000 0.266 256 P C -0.578 176.724 177.300 0.002 0.000 1.195 256 P CA 0.415 63.530 63.100 0.025 0.000 0.768 256 P CB 0.521 32.221 31.700 0.000 0.000 0.838 257 I N 3.205 123.793 120.570 0.030 0.000 2.404 257 I HA 0.317 4.485 4.170 -0.003 0.000 0.293 257 I C 0.429 176.578 176.117 0.053 0.000 0.992 257 I CA -0.957 60.349 61.300 0.009 0.000 1.149 257 I CB 1.329 39.321 38.000 -0.014 0.000 1.315 257 I HN 0.086 nan 8.210 nan 0.000 0.446 258 L N 5.219 126.392 121.223 -0.084 0.000 2.334 258 L HA 0.446 4.785 4.340 -0.003 0.000 0.272 258 L C 0.064 176.978 176.870 0.074 0.000 1.020 258 L CA -0.785 53.983 54.840 -0.120 0.000 0.812 258 L CB 1.459 43.150 42.059 -0.614 0.000 1.264 258 L HN 0.604 nan 8.230 nan 0.000 0.439 259 Q N 1.618 121.527 119.800 0.182 0.000 2.313 259 Q HA 0.346 4.684 4.340 -0.003 0.000 0.266 259 Q C -0.293 175.867 176.000 0.268 0.000 0.989 259 Q CA -0.526 55.410 55.803 0.223 0.000 0.890 259 Q CB 1.446 30.322 28.738 0.230 0.000 1.200 259 Q HN 0.733 nan 8.270 nan 0.000 0.396 260 A N 2.937 125.877 122.820 0.199 0.000 2.498 260 A HA 0.446 4.765 4.320 -0.003 0.000 0.239 260 A C 1.126 178.763 177.584 0.088 0.000 1.068 260 A CA 0.654 52.762 52.037 0.118 0.000 0.766 260 A CB -0.211 18.811 19.000 0.037 0.000 1.003 260 A HN 1.281 nan 8.150 nan 0.000 0.497 261 G N 0.516 109.340 108.800 0.040 0.000 2.213 261 G HA2 -0.179 3.780 3.960 -0.003 0.000 0.236 261 G HA3 -0.179 3.780 3.960 -0.003 0.000 0.236 261 G C -0.015 174.957 174.900 0.120 0.000 0.991 261 G CA 0.313 45.450 45.100 0.062 0.000 0.629 261 G HN 0.891 nan 8.290 nan 0.000 0.517 262 L N 2.407 123.741 121.223 0.186 0.000 2.365 262 L HA 0.517 4.855 4.340 -0.003 0.000 0.273 262 L C -1.881 175.162 176.870 0.288 0.000 1.000 262 L CA -2.365 52.613 54.840 0.229 0.000 0.819 262 L CB 2.391 44.572 42.059 0.204 0.000 1.284 262 L HN -0.048 nan 8.230 nan 0.000 0.418 263 P HA 0.203 nan 4.420 nan 0.000 0.274 263 P C -1.080 176.401 177.300 0.302 0.000 1.246 263 P CA -0.385 62.942 63.100 0.379 0.000 0.795 263 P CB 1.311 33.343 31.700 0.553 0.000 1.006 264 A N 1.686 124.693 122.820 0.312 0.000 2.320 264 A HA 0.415 4.734 4.320 -0.003 0.000 0.334 264 A C 0.247 178.005 177.584 0.291 0.000 1.147 264 A CA -0.771 51.401 52.037 0.225 0.000 0.820 264 A CB 0.103 19.185 19.000 0.137 0.000 1.218 264 A HN 0.516 nan 8.150 nan 0.000 0.482 265 N N 0.227 119.055 118.700 0.213 0.000 2.374 265 N HA 0.403 5.141 4.740 -0.003 0.000 0.241 265 N C -0.131 175.467 175.510 0.147 0.000 1.262 265 N CA 0.951 54.136 53.050 0.225 0.000 0.880 265 N CB 0.894 39.465 38.487 0.139 0.000 1.105 265 N HN 0.883 nan 8.380 nan 0.000 0.438 266 A N -0.398 122.497 122.820 0.126 0.000 2.539 266 A HA 0.763 5.081 4.320 -0.003 0.000 0.296 266 A C -0.646 176.933 177.584 -0.008 0.000 1.073 266 A CA -0.501 51.515 52.037 -0.034 0.000 0.700 266 A CB 1.175 20.005 19.000 -0.282 0.000 1.296 266 A HN 0.706 nan 8.150 nan 0.000 0.405 267 S N 0.135 115.813 115.700 -0.037 0.000 2.557 267 S HA 0.855 5.324 4.470 -0.003 0.000 0.291 267 S C 0.027 174.601 174.600 -0.043 0.000 1.116 267 S CA -0.098 58.092 58.200 -0.018 0.000 0.992 267 S CB 1.291 64.490 63.200 -0.001 0.000 1.028 267 S HN 0.963 nan 8.310 nan 0.000 0.484 268 T N 0.541 115.074 114.554 -0.036 0.000 2.544 268 T HA 0.893 5.242 4.350 -0.003 0.000 0.244 268 T C 1.134 175.819 174.700 -0.024 0.000 0.829 268 T CA 0.532 62.606 62.100 -0.044 0.000 1.210 268 T CB 0.216 69.045 68.868 -0.065 0.000 1.487 268 T HN 1.412 nan 8.240 nan 0.000 0.488 269 V N -1.383 118.516 119.914 -0.025 0.000 4.454 269 V HA 0.865 4.984 4.120 -0.003 0.000 0.159 269 V C 1.011 177.098 176.094 -0.011 0.000 1.262 269 V CA 0.711 63.003 62.300 -0.014 0.000 1.223 269 V CB -0.513 31.301 31.823 -0.016 0.000 1.452 269 V HN 0.956 nan 8.190 nan 0.000 0.595 270 V N -0.607 119.298 119.914 -0.015 0.000 3.968 270 V HA 0.739 4.858 4.120 -0.003 0.000 0.298 270 V C 0.524 176.608 176.094 -0.016 0.000 1.699 270 V CA 1.048 63.341 62.300 -0.011 0.000 1.282 270 V CB 0.159 31.978 31.823 -0.007 0.000 0.994 270 V HN 1.331 nan 8.190 nan 0.000 0.402 274 V N 0.465 120.256 119.914 -0.206 0.000 3.188 274 V HA 0.842 4.960 4.120 -0.003 0.000 0.305 274 V C -1.720 174.138 176.094 -0.393 0.000 1.232 274 V CA -0.458 61.652 62.300 -0.317 0.000 1.043 274 V CB 2.242 33.819 31.823 -0.410 0.000 1.068 274 V HN 0.722 nan 8.190 nan 0.000 0.439 275 E N 2.203 122.096 120.200 -0.512 0.000 2.408 275 E HA 0.661 5.009 4.350 -0.003 0.000 0.275 275 E C -2.151 174.045 176.600 -0.673 0.000 0.935 275 E CA -0.707 55.404 56.400 -0.483 0.000 0.775 275 E CB 2.432 31.971 29.700 -0.267 0.000 1.277 275 E HN 0.333 nan 8.360 nan 0.000 0.455 276 F N 0.872 120.638 119.950 -0.307 0.000 2.518 276 F HA 0.433 4.958 4.527 -0.003 0.000 0.323 276 F C -0.664 175.073 175.800 -0.104 0.000 1.129 276 F CA -0.800 57.066 58.000 -0.224 0.000 0.920 276 F CB 2.235 40.997 39.000 -0.396 0.000 1.160 276 F HN 0.299 nan 8.300 nan 0.000 0.440 277 V N 2.440 122.544 119.914 0.317 0.000 2.630 277 V HA 0.601 4.719 4.120 -0.003 0.000 0.305 277 V C -0.615 175.749 176.094 0.450 0.000 1.046 277 V CA -0.794 61.703 62.300 0.328 0.000 0.934 277 V CB 2.012 33.937 31.823 0.169 0.000 1.003 277 V HN 0.924 nan 8.190 nan 0.000 0.451 278 C N 4.208 123.738 119.300 0.383 0.000 2.783 278 C HA 0.697 5.155 4.460 -0.003 0.000 0.312 278 C C -1.085 173.952 174.990 0.078 0.000 1.182 278 C CA -0.762 58.376 59.018 0.200 0.000 1.432 278 C CB 1.678 29.435 27.740 0.029 0.000 1.933 278 C HN 0.846 nan 8.230 nan 0.000 0.473 279 K N 4.275 124.686 120.400 0.017 0.000 2.535 279 K HA 0.610 4.928 4.320 -0.003 0.000 0.253 279 K C -1.071 175.430 176.600 -0.165 0.000 0.953 279 K CA -0.241 56.000 56.287 -0.076 0.000 0.863 279 K CB 1.718 34.215 32.500 -0.005 0.000 1.111 279 K HN 0.588 nan 8.250 nan 0.000 0.431 280 V N 4.012 123.751 119.914 -0.291 0.000 2.630 280 V HA 0.510 4.628 4.120 -0.003 0.000 0.305 280 V C -0.982 174.838 176.094 -0.458 0.000 1.046 280 V CA -0.814 61.332 62.300 -0.256 0.000 0.934 280 V CB 1.292 33.017 31.823 -0.165 0.000 1.003 280 V HN 0.513 nan 8.190 nan 0.000 0.451 281 Y N 1.670 121.944 120.300 -0.043 0.000 2.406 281 Y HA 0.734 5.283 4.550 -0.003 0.000 0.340 281 Y C 0.146 176.034 175.900 -0.021 0.000 0.975 281 Y CA -0.499 57.586 58.100 -0.026 0.000 1.056 281 Y CB 2.317 40.761 38.460 -0.028 0.000 1.210 281 Y HN 0.620 nan 8.280 nan 0.000 0.448 282 S N 1.004 116.779 115.700 0.126 0.000 2.558 282 S HA 0.200 4.669 4.470 -0.003 0.000 0.277 282 S C -0.514 174.129 174.600 0.071 0.000 1.143 282 S CA -0.621 57.631 58.200 0.086 0.000 0.865 282 S CB 1.445 64.675 63.200 0.050 0.000 1.102 282 S HN 0.771 nan 8.310 nan 0.000 0.454 283 D N 2.598 123.039 120.400 0.069 0.000 2.232 283 D HA 0.278 4.917 4.640 -0.003 0.000 0.220 283 D C 0.958 177.283 176.300 0.040 0.000 0.982 283 D CA 1.209 55.242 54.000 0.056 0.000 0.892 283 D CB -0.296 40.539 40.800 0.058 0.000 1.040 283 D HN 0.827 nan 8.370 nan 0.000 0.463 284 A N 0.952 123.794 122.820 0.038 0.000 2.511 284 A HA 0.133 4.451 4.320 -0.003 0.000 0.242 284 A C 0.203 177.805 177.584 0.030 0.000 1.069 284 A CA -0.071 51.982 52.037 0.028 0.000 0.763 284 A CB 0.079 19.094 19.000 0.024 0.000 1.001 284 A HN 0.269 nan 8.150 nan 0.000 0.498 285 Q N 1.979 121.795 119.800 0.027 0.000 2.262 285 Q HA 0.164 4.503 4.340 -0.003 0.000 0.298 285 Q C -2.040 173.983 176.000 0.038 0.000 1.083 285 Q CA -0.224 55.597 55.803 0.029 0.000 0.962 285 Q CB 0.276 29.032 28.738 0.030 0.000 1.104 285 Q HN 0.574 nan 8.270 nan 0.000 0.376 286 P HA 0.166 nan 4.420 nan 0.000 0.287 286 P C -1.365 175.970 177.300 0.060 0.000 1.270 286 P CA -0.404 62.717 63.100 0.036 0.000 0.844 286 P CB 1.128 32.829 31.700 0.001 0.000 1.068 287 H N 2.982 122.039 119.070 -0.023 0.000 2.587 287 H HA 0.446 5.000 4.556 -0.003 0.000 0.325 287 H C -0.843 174.458 175.328 -0.044 0.000 1.012 287 H CA -0.642 55.391 56.048 -0.024 0.000 1.213 287 H CB 0.637 30.390 29.762 -0.015 0.000 1.431 287 H HN 0.302 nan 8.280 nan 0.000 0.492 288 I N 5.240 125.530 120.570 -0.466 0.000 2.412 288 I HA 0.236 4.404 4.170 -0.003 0.000 0.296 288 I C -0.342 175.535 176.117 -0.400 0.000 0.987 288 I CA -0.588 60.497 61.300 -0.359 0.000 1.180 288 I CB 1.869 39.712 38.000 -0.261 0.000 1.340 288 I HN 0.583 nan 8.210 nan 0.000 0.455 289 Q N 4.056 123.677 119.800 -0.299 0.000 2.462 289 Q HA 0.492 4.831 4.340 -0.003 0.000 0.285 289 Q C -2.193 173.675 176.000 -0.221 0.000 1.035 289 Q CA -1.030 54.678 55.803 -0.157 0.000 0.799 289 Q CB 1.977 30.695 28.738 -0.033 0.000 1.452 289 Q HN 0.526 nan 8.270 nan 0.000 0.404 290 W N 1.657 122.957 121.300 -0.001 0.000 2.475 290 W HA 0.665 5.324 4.660 -0.003 0.000 0.317 290 W C -0.700 175.822 176.519 0.005 0.000 1.046 290 W CA -0.405 56.952 57.345 0.020 0.000 1.215 290 W CB 1.462 30.959 29.460 0.060 0.000 1.335 290 W HN 0.461 nan 8.180 nan 0.000 0.471 291 I N 3.590 124.272 120.570 0.187 0.000 2.569 291 I HA 0.355 4.523 4.170 -0.003 0.000 0.296 291 I C -0.124 175.960 176.117 -0.054 0.000 1.028 291 I CA -1.427 59.900 61.300 0.045 0.000 1.082 291 I CB 1.892 39.864 38.000 -0.046 0.000 1.264 291 I HN 0.100 nan 8.210 nan 0.000 0.429 292 K N 4.045 124.355 120.400 -0.152 0.000 2.244 292 K HA 0.534 4.852 4.320 -0.003 0.000 0.260 292 K C -0.287 176.162 176.600 -0.252 0.000 0.951 292 K CA -0.250 55.808 56.287 -0.381 0.000 0.826 292 K CB 1.132 33.384 32.500 -0.412 0.000 1.108 292 K HN 0.854 nan 8.250 nan 0.000 0.433 309 L N 2.695 123.882 121.223 -0.060 0.000 2.319 309 L HA 1.034 5.372 4.340 -0.003 0.000 0.267 309 L C 0.148 176.987 176.870 -0.053 0.000 1.011 309 L CA -1.251 53.547 54.840 -0.071 0.000 0.818 309 L CB 2.039 44.050 42.059 -0.080 0.000 1.316 309 L HN 0.981 nan 8.230 nan 0.000 0.432 310 K N 1.320 121.687 120.400 -0.054 0.000 2.541 310 K HA 0.624 4.942 4.320 -0.003 0.000 0.250 310 K C -1.030 175.565 176.600 -0.008 0.000 0.950 310 K CA -0.538 55.731 56.287 -0.029 0.000 0.805 310 K CB 1.561 34.042 32.500 -0.032 0.000 1.166 310 K HN 0.341 nan 8.250 nan 0.000 0.430 311 V N 5.176 125.098 119.914 0.014 0.000 2.415 311 V HA 0.139 4.257 4.120 -0.003 0.000 0.267 311 V C 1.490 177.625 176.094 0.070 0.000 1.042 311 V CA -0.143 62.185 62.300 0.046 0.000 1.000 311 V CB 0.293 32.145 31.823 0.048 0.000 1.015 311 V HN 0.856 nan 8.190 nan 0.000 0.478 312 L N 3.319 124.608 121.223 0.110 0.000 2.162 312 L HA 0.245 4.583 4.340 -0.003 0.000 0.205 312 L C 1.023 177.968 176.870 0.125 0.000 1.086 312 L CA 0.916 55.828 54.840 0.122 0.000 0.778 312 L CB -0.074 42.086 42.059 0.168 0.000 0.928 312 L HN 0.580 nan 8.230 nan 0.000 0.446 313 K N -0.206 120.295 120.400 0.169 0.000 2.572 313 K HA 0.640 4.958 4.320 -0.003 0.000 0.263 313 K C -2.043 174.652 176.600 0.158 0.000 0.932 313 K CA -0.412 55.971 56.287 0.161 0.000 0.838 313 K CB 2.439 35.055 32.500 0.194 0.000 1.366 313 K HN -0.074 nan 8.250 nan 0.000 0.425 314 A N 1.979 124.862 122.820 0.104 0.000 2.455 314 A HA 0.780 5.098 4.320 -0.003 0.000 0.300 314 A C -1.040 176.556 177.584 0.020 0.000 1.040 314 A CA -0.457 51.612 52.037 0.055 0.000 0.697 314 A CB 1.552 20.629 19.000 0.127 0.000 1.265 314 A HN 0.816 nan 8.150 nan 0.000 0.407 315 A N 0.728 123.461 122.820 -0.145 0.000 2.466 315 A HA 0.718 5.036 4.320 -0.003 0.000 0.238 315 A C 0.859 178.496 177.584 0.088 0.000 1.074 315 A CA 0.859 52.838 52.037 -0.097 0.000 0.774 315 A CB 0.096 18.940 19.000 -0.260 0.000 1.015 315 A HN 2.697 nan 8.150 nan 0.000 0.498 316 G N -1.033 107.814 108.800 0.080 0.000 2.317 316 G HA2 0.370 4.329 3.960 -0.003 0.000 0.293 316 G HA3 0.370 4.329 3.960 -0.003 0.000 0.293 316 G C 0.274 175.209 174.900 0.059 0.000 1.287 316 G CA -0.016 45.144 45.100 0.100 0.000 0.850 316 G HN 0.955 nan 8.290 nan 0.000 0.515 317 V N 0.702 120.646 119.914 0.050 0.000 2.392 317 V HA -0.139 3.980 4.120 -0.003 0.000 0.249 317 V C 2.221 178.334 176.094 0.031 0.000 1.059 317 V CA 2.155 64.476 62.300 0.035 0.000 1.051 317 V CB -0.315 31.525 31.823 0.028 0.000 0.658 317 V HN 0.622 nan 8.190 nan 0.000 0.455 318 N N -0.677 118.044 118.700 0.034 0.000 2.336 318 N HA 0.025 4.763 4.740 -0.003 0.000 0.189 318 N C 0.295 175.824 175.510 0.031 0.000 1.113 318 N CA 0.449 53.516 53.050 0.030 0.000 0.858 318 N CB 0.723 39.227 38.487 0.029 0.000 0.970 318 N HN 0.434 nan 8.380 nan 0.000 0.471 319 T N 0.404 114.980 114.554 0.036 0.000 3.296 319 T HA 0.159 4.508 4.350 -0.003 0.000 0.333 319 T C 0.005 174.723 174.700 0.030 0.000 1.280 319 T CA -0.462 61.659 62.100 0.035 0.000 1.558 319 T CB 1.130 70.024 68.868 0.044 0.000 0.929 319 T HN -0.159 nan 8.240 nan 0.000 0.596 320 T N 2.215 116.784 114.554 0.025 0.000 2.856 320 T HA -0.019 4.329 4.350 -0.003 0.000 0.329 320 T C 1.243 175.951 174.700 0.014 0.000 1.094 320 T CA -0.012 62.100 62.100 0.019 0.000 1.112 320 T CB 0.399 69.277 68.868 0.016 0.000 1.009 320 T HN 0.370 nan 8.240 nan 0.000 0.550 321 D N 1.683 122.086 120.400 0.006 0.000 2.263 321 D HA -0.049 4.589 4.640 -0.003 0.000 0.208 321 D C 2.353 178.655 176.300 0.004 0.000 0.971 321 D CA 1.212 55.210 54.000 -0.003 0.000 0.867 321 D CB -0.247 40.546 40.800 -0.012 0.000 0.929 321 D HN 0.665 nan 8.370 nan 0.000 0.492 322 K N 1.003 121.407 120.400 0.007 0.000 2.113 322 K HA -0.143 4.175 4.320 -0.003 0.000 0.208 322 K C 1.903 178.512 176.600 0.016 0.000 1.047 322 K CA 2.090 58.382 56.287 0.008 0.000 0.928 322 K CB -1.141 31.364 32.500 0.008 0.000 0.716 322 K HN 0.447 nan 8.250 nan 0.000 0.446 323 E N -0.309 119.906 120.200 0.025 0.000 2.660 323 E HA 0.432 4.780 4.350 -0.003 0.000 0.216 323 E C 1.324 177.964 176.600 0.067 0.000 0.986 323 E CA 0.129 56.550 56.400 0.035 0.000 1.037 323 E CB 0.144 29.858 29.700 0.022 0.000 1.041 323 E HN 0.367 nan 8.360 nan 0.000 0.480 324 I N 0.957 121.573 120.570 0.078 0.000 2.761 324 I HA -0.009 4.159 4.170 -0.003 0.000 0.261 324 I C 1.446 177.725 176.117 0.270 0.000 1.198 324 I CA 1.177 62.558 61.300 0.135 0.000 1.482 324 I CB -0.198 37.834 38.000 0.053 0.000 1.100 324 I HN 0.390 nan 8.210 nan 0.000 0.445 325 E N -0.207 120.112 120.200 0.198 0.000 2.511 325 E HA 0.025 4.374 4.350 -0.003 0.000 0.196 325 E C -0.085 176.757 176.600 0.403 0.000 1.066 325 E CA 0.027 56.592 56.400 0.276 0.000 0.871 325 E CB 0.403 30.171 29.700 0.112 0.000 0.863 325 E HN 0.146 nan 8.360 nan 0.000 0.520 326 V N 1.677 121.750 119.914 0.264 0.000 2.588 326 V HA 0.279 4.397 4.120 -0.003 0.000 0.304 326 V C -0.882 175.114 176.094 -0.164 0.000 1.042 326 V CA -0.957 61.390 62.300 0.078 0.000 0.877 326 V CB 1.961 33.796 31.823 0.020 0.000 0.996 326 V HN 0.008 nan 8.190 nan 0.000 0.425 327 L N 5.200 126.113 121.223 -0.517 0.000 2.305 327 L HA 0.806 5.144 4.340 -0.003 0.000 0.284 327 L C -0.305 176.337 176.870 -0.379 0.000 1.013 327 L CA 0.050 54.490 54.840 -0.666 0.000 0.819 327 L CB 1.099 42.330 42.059 -1.379 0.000 1.227 327 L HN 0.812 nan 8.230 nan 0.000 0.417 328 Y N 4.009 124.161 120.300 -0.247 0.000 2.342 328 Y HA 0.819 5.368 4.550 -0.003 0.000 0.334 328 Y C -0.151 175.655 175.900 -0.157 0.000 1.067 328 Y CA -0.587 57.398 58.100 -0.192 0.000 1.128 328 Y CB 1.210 39.590 38.460 -0.133 0.000 1.200 328 Y HN 0.971 nan 8.280 nan 0.000 0.464 329 I N 1.650 122.120 120.570 -0.167 0.000 2.503 329 I HA 0.883 5.051 4.170 -0.003 0.000 0.282 329 I C -0.369 175.685 176.117 -0.106 0.000 1.059 329 I CA -1.278 59.952 61.300 -0.117 0.000 1.081 329 I CB 0.411 38.333 38.000 -0.130 0.000 1.210 329 I HN 1.578 nan 8.210 nan 0.000 0.450 330 R N 3.118 123.576 120.500 -0.070 0.000 2.643 330 R HA 0.876 5.214 4.340 -0.003 0.000 0.272 330 R C 1.005 177.281 176.300 -0.040 0.000 0.995 330 R CA 0.285 56.349 56.100 -0.059 0.000 1.032 330 R CB -0.056 30.214 30.300 -0.050 0.000 1.126 330 R HN 2.746 nan 8.270 nan 0.000 0.505 331 N N -1.491 117.186 118.700 -0.037 0.000 2.688 331 N HA 0.237 4.975 4.740 -0.003 0.000 0.258 331 N C 0.503 176.003 175.510 -0.017 0.000 1.016 331 N CA 1.164 54.199 53.050 -0.024 0.000 0.747 331 N CB -2.403 36.074 38.487 -0.017 0.000 0.895 331 N HN 2.319 nan 8.380 nan 0.000 0.543 332 V N -1.308 118.593 119.914 -0.022 0.000 2.872 332 V HA 0.795 4.913 4.120 -0.003 0.000 0.307 332 V C 1.259 177.357 176.094 0.006 0.000 1.072 332 V CA 1.263 63.559 62.300 -0.006 0.000 1.148 332 V CB 0.485 32.298 31.823 -0.016 0.000 0.954 332 V HN 1.573 nan 8.190 nan 0.000 0.490 333 T N 0.881 115.448 114.554 0.022 0.000 2.927 333 T HA 0.665 5.014 4.350 -0.003 0.000 0.286 333 T C 0.900 175.620 174.700 0.034 0.000 1.040 333 T CA 0.191 62.305 62.100 0.023 0.000 1.010 333 T CB 0.725 69.608 68.868 0.024 0.000 1.177 333 T HN 1.792 nan 8.240 nan 0.000 0.546 334 F N 0.128 120.096 119.950 0.030 0.000 2.365 334 F HA 0.358 4.883 4.527 -0.003 0.000 0.300 334 F C 2.460 178.288 175.800 0.047 0.000 1.090 334 F CA 1.768 59.789 58.000 0.036 0.000 1.408 334 F CB -1.709 37.307 39.000 0.027 0.000 1.060 334 F HN 0.897 nan 8.300 nan 0.000 0.534 335 E N 0.142 120.369 120.200 0.044 0.000 2.204 335 E HA -0.191 4.157 4.350 -0.003 0.000 0.194 335 E C 1.563 178.208 176.600 0.075 0.000 0.989 335 E CA 1.110 57.538 56.400 0.047 0.000 0.824 335 E CB -1.121 28.601 29.700 0.037 0.000 0.756 335 E HN 0.704 nan 8.360 nan 0.000 0.477 336 D N 0.097 120.558 120.400 0.101 0.000 2.269 336 D HA 0.119 4.757 4.640 -0.003 0.000 0.208 336 D C 1.161 177.615 176.300 0.256 0.000 0.963 336 D CA 0.834 54.943 54.000 0.181 0.000 0.864 336 D CB -0.305 40.589 40.800 0.157 0.000 0.936 336 D HN 0.538 nan 8.370 nan 0.000 0.505 337 A N 0.398 123.320 122.820 0.171 0.000 2.555 337 A HA 0.446 4.764 4.320 -0.003 0.000 0.233 337 A C 1.040 178.734 177.584 0.185 0.000 1.060 337 A CA 0.973 53.120 52.037 0.183 0.000 0.759 337 A CB 0.187 19.251 19.000 0.107 0.000 0.995 337 A HN 0.334 nan 8.150 nan 0.000 0.506 338 G N 0.058 108.988 108.800 0.216 0.000 2.357 338 G HA2 0.294 4.252 3.960 -0.003 0.000 0.289 338 G HA3 0.294 4.252 3.960 -0.003 0.000 0.289 338 G C -0.893 174.083 174.900 0.127 0.000 1.302 338 G CA -0.224 44.938 45.100 0.103 0.000 0.936 338 G HN 0.971 nan 8.290 nan 0.000 0.513 339 E N -0.200 119.977 120.200 -0.038 0.000 2.167 339 E HA 0.567 4.915 4.350 -0.003 0.000 0.284 339 E C -1.116 175.344 176.600 -0.232 0.000 1.016 339 E CA -0.505 55.873 56.400 -0.036 0.000 0.817 339 E CB 0.558 30.235 29.700 -0.038 0.000 1.080 339 E HN 0.368 nan 8.360 nan 0.000 0.397 340 Y N 2.000 122.204 120.300 -0.160 0.000 2.360 340 Y HA 0.337 4.885 4.550 -0.003 0.000 0.337 340 Y C 0.117 175.962 175.900 -0.091 0.000 1.039 340 Y CA -0.573 57.408 58.100 -0.198 0.000 1.109 340 Y CB 2.327 40.430 38.460 -0.595 0.000 1.201 340 Y HN 0.315 nan 8.280 nan 0.000 0.458 341 T N 2.321 116.938 114.554 0.106 0.000 2.848 341 T HA 0.264 4.613 4.350 -0.003 0.000 0.285 341 T C -1.241 173.414 174.700 -0.076 0.000 0.995 341 T CA -0.589 61.539 62.100 0.046 0.000 0.970 341 T CB 0.938 69.777 68.868 -0.048 0.000 0.976 341 T HN 0.776 nan 8.240 nan 0.000 0.441 342 C N 5.845 124.969 119.300 -0.293 0.000 2.285 342 C HA 0.803 5.262 4.460 -0.003 0.000 0.335 342 C C -0.143 174.645 174.990 -0.337 0.000 1.267 342 C CA -0.738 57.813 59.018 -0.779 0.000 1.762 342 C CB -1.674 25.447 27.740 -1.032 0.000 2.365 342 C HN 0.929 nan 8.230 nan 0.000 0.527 343 L N 6.800 127.844 121.223 -0.299 0.000 2.333 343 L HA 0.800 5.138 4.340 -0.003 0.000 0.280 343 L C -0.132 176.664 176.870 -0.123 0.000 1.004 343 L CA -0.033 54.747 54.840 -0.100 0.000 0.820 343 L CB 1.458 43.479 42.059 -0.062 0.000 1.247 343 L HN 0.859 nan 8.230 nan 0.000 0.416 344 A N 3.603 126.382 122.820 -0.068 0.000 2.330 344 A HA 0.881 5.199 4.320 -0.003 0.000 0.313 344 A C -0.385 177.202 177.584 0.006 0.000 1.124 344 A CA -0.083 51.916 52.037 -0.063 0.000 0.774 344 A CB 1.456 20.394 19.000 -0.103 0.000 1.198 344 A HN 0.830 nan 8.150 nan 0.000 0.465 345 G N 1.477 110.301 108.800 0.040 0.000 2.620 345 G HA2 0.600 4.558 3.960 -0.003 0.000 0.301 345 G HA3 0.600 4.558 3.960 -0.003 0.000 0.301 345 G C -1.045 173.890 174.900 0.059 0.000 1.347 345 G CA -0.659 44.473 45.100 0.054 0.000 0.971 345 G HN 1.076 nan 8.290 nan 0.000 0.488 346 N N -1.889 116.836 118.700 0.041 0.000 3.038 346 N HA 0.410 5.148 4.740 -0.003 0.000 0.307 346 N C 1.316 176.838 175.510 0.021 0.000 1.441 346 N CA -0.040 53.030 53.050 0.034 0.000 0.772 346 N CB 0.896 39.403 38.487 0.033 0.000 1.651 346 N HN 0.474 nan 8.380 nan 0.000 0.593 347 S N -0.682 115.025 115.700 0.013 0.000 2.419 347 S HA -0.144 4.324 4.470 -0.003 0.000 0.235 347 S C 1.442 176.044 174.600 0.003 0.000 1.019 347 S CA 0.996 59.198 58.200 0.004 0.000 0.982 347 S CB -0.744 62.455 63.200 -0.000 0.000 0.789 347 S HN 0.492 nan 8.310 nan 0.000 0.490 348 I N 1.609 122.182 120.570 0.006 0.000 2.333 348 I HA 0.337 4.505 4.170 -0.003 0.000 0.246 348 I C 1.558 177.680 176.117 0.009 0.000 1.106 348 I CA 1.098 62.400 61.300 0.002 0.000 1.411 348 I CB -0.636 37.363 38.000 -0.002 0.000 1.082 348 I HN 0.600 nan 8.210 nan 0.000 0.420 349 G N -0.610 108.201 108.800 0.019 0.000 2.428 349 G HA2 0.566 4.525 3.960 -0.003 0.000 0.304 349 G HA3 0.566 4.525 3.960 -0.003 0.000 0.304 349 G C -1.621 173.300 174.900 0.036 0.000 1.303 349 G CA -0.669 44.447 45.100 0.026 0.000 0.825 349 G HN -0.085 nan 8.290 nan 0.000 0.484 350 I N 0.375 120.974 120.570 0.048 0.000 2.569 350 I HA 0.640 4.809 4.170 -0.003 0.000 0.296 350 I C -0.226 175.926 176.117 0.059 0.000 1.028 350 I CA -0.711 60.633 61.300 0.073 0.000 1.082 350 I CB 2.362 40.434 38.000 0.120 0.000 1.264 350 I HN 0.380 nan 8.210 nan 0.000 0.429 351 S N 4.547 120.272 115.700 0.043 0.000 2.569 351 S HA 0.837 5.305 4.470 -0.003 0.000 0.280 351 S C -1.149 173.456 174.600 0.007 0.000 1.111 351 S CA -0.557 57.596 58.200 -0.077 0.000 0.887 351 S CB 2.113 65.237 63.200 -0.127 0.000 1.095 351 S HN 0.490 nan 8.310 nan 0.000 0.476 352 F N -0.683 119.228 119.950 -0.065 0.000 2.650 352 F HA 0.612 5.137 4.527 -0.003 0.000 0.310 352 F C -1.156 174.705 175.800 0.101 0.000 1.112 352 F CA -0.828 57.130 58.000 -0.069 0.000 0.986 352 F CB 0.815 39.785 39.000 -0.050 0.000 1.285 352 F HN 0.612 nan 8.300 nan 0.000 0.440 353 H N 0.794 119.936 119.070 0.120 0.000 2.637 353 H HA 0.766 5.320 4.556 -0.003 0.000 0.363 353 H C -1.041 174.358 175.328 0.119 0.000 1.131 353 H CA -1.277 54.819 56.048 0.081 0.000 1.183 353 H CB 2.401 32.177 29.762 0.024 0.000 1.637 353 H HN 0.782 nan 8.280 nan 0.000 0.531 354 S N 0.987 116.826 115.700 0.231 0.000 2.600 354 S HA 0.808 5.276 4.470 -0.003 0.000 0.300 354 S C -0.788 173.881 174.600 0.114 0.000 1.087 354 S CA -0.744 57.546 58.200 0.150 0.000 0.965 354 S CB 2.102 65.381 63.200 0.131 0.000 1.089 354 S HN 0.758 nan 8.310 nan 0.000 0.496 355 A N 0.218 123.087 122.820 0.080 0.000 2.566 355 A HA 0.874 5.192 4.320 -0.003 0.000 0.292 355 A C -1.284 176.368 177.584 0.114 0.000 1.112 355 A CA -0.596 51.507 52.037 0.109 0.000 0.707 355 A CB 0.473 19.582 19.000 0.181 0.000 1.302 355 A HN 1.264 nan 8.150 nan 0.000 0.409 356 W N 1.085 122.500 121.300 0.191 0.000 2.606 356 W HA 0.665 5.324 4.660 -0.003 0.000 0.332 356 W C -1.230 175.480 176.519 0.319 0.000 1.052 356 W CA -0.841 56.636 57.345 0.221 0.000 1.223 356 W CB 0.756 30.305 29.460 0.148 0.000 1.383 356 W HN 0.904 nan 8.180 nan 0.000 0.524 357 L N 4.302 125.742 121.223 0.361 0.000 2.287 357 L HA 0.770 5.109 4.340 -0.003 0.000 0.287 357 L C 0.255 177.237 176.870 0.187 0.000 1.022 357 L CA 0.077 55.105 54.840 0.314 0.000 0.814 357 L CB 0.902 43.178 42.059 0.361 0.000 1.217 357 L HN 1.001 nan 8.230 nan 0.000 0.420 358 T N 4.203 118.826 114.554 0.115 0.000 2.758 358 T HA 0.678 5.027 4.350 -0.003 0.000 0.285 358 T C -0.018 174.712 174.700 0.050 0.000 0.981 358 T CA -0.045 62.101 62.100 0.078 0.000 0.965 358 T CB 0.983 69.886 68.868 0.059 0.000 0.927 358 T HN 0.676 nan 8.240 nan 0.000 0.448 359 V N 0.000 119.943 119.914 0.049 0.000 2.409 359 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 359 V CA 0.000 62.319 62.300 0.031 0.000 1.235 359 V CB 0.000 31.846 31.823 0.039 0.000 1.184 359 V HN 0.000 nan 8.190 nan 0.000 0.556