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 1m13_1_A DATA FIRST_RESID 142 DATA SEQUENCE GLTEEQRMMI RELMDAQMKT FDTTFSHFKN FRLPGVXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXKWSQ VRKDLCSLKV SLQLRGEDGS VWNYKPPADS GGKEIFSLLP DATA SEQUENCE HMADMSTYMF KGIISFAKVI SYFRDLPIED QISLLKGAAF ELCQLRFNTV DATA SEQUENCE FNAETGTWEC GRLSYCLEDT AGGFQQLLLE PMLKFHYMLK KLQLHEEEYV DATA SEQUENCE LMQAISLFSP DRPGVLQHRV VDQLQEQFAI TLKSYIECNR PQPAHRFLFL DATA SEQUENCE KIMAMLTELR SINAQHTQRL LRIQDIHPFA TPLMQELFGI TGS 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 142 G HA2 0.000 nan 3.960 nan 0.000 0.244 142 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 142 G C 0.000 174.887 174.900 -0.021 0.000 0.946 142 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 143 L N 2.175 123.391 121.223 -0.011 0.000 2.276 143 L HA 0.582 4.923 4.340 0.000 0.000 0.286 143 L C 1.600 178.476 176.870 0.010 0.000 1.061 143 L CA -0.256 54.588 54.840 0.008 0.000 0.807 143 L CB 1.215 43.294 42.059 0.032 0.000 1.177 143 L HN 0.873 nan 8.230 nan 0.000 0.429 144 T N -0.268 114.290 114.554 0.007 0.000 2.701 144 T HA 0.084 4.434 4.350 0.000 0.000 0.303 144 T C 1.010 175.719 174.700 0.016 0.000 1.030 144 T CA -0.221 61.882 62.100 0.005 0.000 1.010 144 T CB 0.673 69.539 68.868 -0.004 0.000 1.007 144 T HN 0.578 nan 8.240 nan 0.000 0.532 145 E N 0.751 120.960 120.200 0.014 0.000 2.106 145 E HA -0.019 4.331 4.350 0.000 0.000 0.192 145 E C 2.651 179.268 176.600 0.029 0.000 0.984 145 E CA 1.970 58.383 56.400 0.022 0.000 0.806 145 E CB -0.886 28.824 29.700 0.016 0.000 0.750 145 E HN 0.892 nan 8.360 nan 0.000 0.458 146 E N 0.671 120.883 120.200 0.020 0.000 2.110 146 E HA -0.245 4.105 4.350 0.000 0.000 0.193 146 E C 1.953 178.573 176.600 0.034 0.000 0.988 146 E CA 1.703 58.118 56.400 0.025 0.000 0.804 146 E CB -0.774 28.928 29.700 0.003 0.000 0.745 146 E HN 0.541 nan 8.360 nan 0.000 0.458 147 Q N -0.705 119.110 119.800 0.025 0.000 2.083 147 Q HA -0.048 4.292 4.340 0.000 0.000 0.198 147 Q C 2.604 178.651 176.000 0.078 0.000 0.969 147 Q CA 1.238 57.064 55.803 0.038 0.000 0.838 147 Q CB -0.023 28.735 28.738 0.033 0.000 0.900 147 Q HN 0.461 nan 8.270 nan 0.000 0.436 148 R N 0.282 120.827 120.500 0.075 0.000 2.081 148 R HA -0.051 4.289 4.340 0.000 0.000 0.235 148 R C 2.248 178.605 176.300 0.095 0.000 1.131 148 R CA 1.433 57.587 56.100 0.090 0.000 0.960 148 R CB -0.172 30.170 30.300 0.070 0.000 0.856 148 R HN 0.294 nan 8.270 nan 0.000 0.436 149 M N -0.158 119.494 119.600 0.087 0.000 2.229 149 M HA -0.106 4.374 4.480 0.000 0.000 0.264 149 M C 2.410 178.798 176.300 0.147 0.000 1.063 149 M CA 1.363 56.721 55.300 0.097 0.000 1.114 149 M CB -0.204 32.442 32.600 0.077 0.000 1.387 149 M HN 0.218 nan 8.290 nan 0.000 0.420 150 M N 0.991 120.689 119.600 0.164 0.000 2.099 150 M HA -0.177 4.304 4.480 0.000 0.000 0.262 150 M C 2.006 178.437 176.300 0.219 0.000 1.067 150 M CA 1.830 57.268 55.300 0.229 0.000 1.124 150 M CB -0.053 32.613 32.600 0.110 0.000 1.353 150 M HN 0.168 nan 8.290 nan 0.000 0.410 151 I N -0.398 120.270 120.570 0.163 0.000 2.286 151 I HA -0.288 3.882 4.170 0.000 0.000 0.248 151 I C 2.535 178.733 176.117 0.135 0.000 1.115 151 I CA 1.062 62.447 61.300 0.141 0.000 1.392 151 I CB -0.484 37.592 38.000 0.126 0.000 1.065 151 I HN 0.324 nan 8.210 nan 0.000 0.418 152 R N 1.474 122.051 120.500 0.128 0.000 2.073 152 R HA -0.246 4.094 4.340 0.000 0.000 0.234 152 R C 2.144 178.511 176.300 0.112 0.000 1.134 152 R CA 2.035 58.200 56.100 0.109 0.000 0.952 152 R CB -0.407 29.948 30.300 0.091 0.000 0.850 152 R HN 0.428 nan 8.270 nan 0.000 0.433 153 E N -0.606 119.674 120.200 0.133 0.000 2.110 153 E HA -0.176 4.174 4.350 0.000 0.000 0.193 153 E C 1.545 178.218 176.600 0.121 0.000 0.988 153 E CA 1.161 57.637 56.400 0.125 0.000 0.804 153 E CB -0.122 29.683 29.700 0.175 0.000 0.745 153 E HN 0.246 nan 8.360 nan 0.000 0.458 154 L N 0.276 121.594 121.223 0.158 0.000 2.044 154 L HA -0.085 4.255 4.340 0.000 0.000 0.205 154 L C 2.316 179.308 176.870 0.204 0.000 1.075 154 L CA 1.504 56.440 54.840 0.160 0.000 0.747 154 L CB -0.641 41.517 42.059 0.166 0.000 0.903 154 L HN 0.342 nan 8.230 nan 0.000 0.435 155 M N -1.109 118.586 119.600 0.159 0.000 2.175 155 M HA -0.196 4.284 4.480 0.000 0.000 0.264 155 M C 1.977 178.359 176.300 0.137 0.000 1.063 155 M CA 1.388 56.776 55.300 0.146 0.000 1.119 155 M CB -1.175 31.492 32.600 0.111 0.000 1.377 155 M HN 0.249 nan 8.290 nan 0.000 0.415 156 D N 0.325 120.792 120.400 0.111 0.000 2.097 156 D HA -0.077 4.564 4.640 0.000 0.000 0.195 156 D C 1.902 178.260 176.300 0.096 0.000 0.989 156 D CA 1.752 55.804 54.000 0.086 0.000 0.827 156 D CB 0.125 40.963 40.800 0.062 0.000 0.966 156 D HN 0.260 nan 8.370 nan 0.000 0.456 157 A N -0.172 122.703 122.820 0.091 0.000 1.933 157 A HA -0.218 4.103 4.320 0.000 0.000 0.218 157 A C 2.192 179.950 177.584 0.290 0.000 1.175 157 A CA 1.979 54.060 52.037 0.072 0.000 0.628 157 A CB -0.872 18.002 19.000 -0.211 0.000 0.814 157 A HN 0.335 nan 8.150 nan 0.000 0.444 158 Q N -0.241 119.794 119.800 0.392 0.000 2.046 158 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 158 Q C 2.068 178.199 176.000 0.219 0.000 0.975 158 Q CA 2.434 58.439 55.803 0.337 0.000 0.836 158 Q CB -0.493 28.393 28.738 0.246 0.000 0.896 158 Q HN 0.760 nan 8.270 nan 0.000 0.428 159 M N -0.578 119.114 119.600 0.153 0.000 2.213 159 M HA -0.062 4.419 4.480 0.000 0.000 0.263 159 M C 1.377 177.731 176.300 0.091 0.000 1.062 159 M CA 1.801 57.158 55.300 0.095 0.000 1.105 159 M CB -0.120 32.520 32.600 0.067 0.000 1.385 159 M HN -0.051 nan 8.290 nan 0.000 0.417 160 K N 0.122 120.582 120.400 0.101 0.000 2.296 160 K HA 0.042 4.362 4.320 0.000 0.000 0.200 160 K C 1.410 178.061 176.600 0.085 0.000 1.048 160 K CA 1.528 57.862 56.287 0.080 0.000 0.966 160 K CB -0.085 32.453 32.500 0.063 0.000 0.754 160 K HN 0.731 nan 8.250 nan 0.000 0.466 161 T N -2.944 111.682 114.554 0.119 0.000 3.043 161 T HA 0.184 4.535 4.350 0.000 0.000 0.272 161 T C -0.006 174.748 174.700 0.091 0.000 0.990 161 T CA -0.580 61.574 62.100 0.090 0.000 0.897 161 T CB -0.101 68.827 68.868 0.100 0.000 1.111 161 T HN 0.067 nan 8.240 nan 0.000 0.529 162 F N 2.868 122.766 119.950 -0.087 0.000 2.311 162 F HA 0.390 4.918 4.527 0.000 0.000 0.371 162 F C -0.638 175.072 175.800 -0.150 0.000 1.083 162 F CA -1.254 56.638 58.000 -0.181 0.000 1.113 162 F CB 0.764 39.651 39.000 -0.188 0.000 1.349 162 F HN -0.021 nan 8.300 nan 0.000 0.470 163 D N 4.505 124.980 120.400 0.126 0.000 2.455 163 D HA -0.009 4.631 4.640 0.000 0.000 0.234 163 D C 1.500 177.647 176.300 -0.255 0.000 1.224 163 D CA 0.005 54.001 54.000 -0.006 0.000 0.999 163 D CB 0.962 41.865 40.800 0.171 0.000 1.072 163 D HN 0.635 nan 8.370 nan 0.000 0.514 164 T N -0.671 113.615 114.554 -0.446 0.000 2.977 164 T HA -0.185 4.165 4.350 0.000 0.000 0.271 164 T C 1.544 176.220 174.700 -0.039 0.000 1.105 164 T CA 1.484 63.260 62.100 -0.540 0.000 1.116 164 T CB -0.351 68.162 68.868 -0.593 0.000 0.878 164 T HN 0.351 nan 8.240 nan 0.000 0.509 165 T N -2.116 112.461 114.554 0.038 0.000 3.069 165 T HA 0.296 4.646 4.350 0.000 0.000 0.252 165 T C 0.805 175.744 174.700 0.399 0.000 1.053 165 T CA -0.502 61.721 62.100 0.205 0.000 0.964 165 T CB -1.004 67.910 68.868 0.077 0.000 1.005 165 T HN 0.358 nan 8.240 nan 0.000 0.532 166 F N 1.943 121.982 119.950 0.149 0.000 3.093 166 F HA -0.303 4.224 4.527 0.000 0.000 0.283 166 F C 1.864 177.725 175.800 0.100 0.000 0.848 166 F CA 0.520 58.643 58.000 0.206 0.000 1.059 166 F CB -2.536 36.600 39.000 0.226 0.000 1.191 166 F HN 0.483 nan 8.300 nan 0.000 0.514 167 S N -1.185 114.579 115.700 0.106 0.000 2.440 167 S HA -0.196 4.274 4.470 0.000 0.000 0.238 167 S C 1.330 175.847 174.600 -0.139 0.000 1.010 167 S CA 1.622 59.780 58.200 -0.070 0.000 0.972 167 S CB -0.295 62.758 63.200 -0.245 0.000 0.774 167 S HN 0.628 nan 8.310 nan 0.000 0.501 168 H N -0.527 118.643 119.070 0.166 0.000 2.529 168 H HA 0.346 4.902 4.556 0.000 0.000 0.277 168 H C -0.566 174.807 175.328 0.075 0.000 1.004 168 H CA -0.550 55.587 56.048 0.148 0.000 1.167 168 H CB -0.180 29.718 29.762 0.226 0.000 1.445 168 H HN 0.481 nan 8.280 nan 0.000 0.554 169 F N 3.264 123.098 119.950 -0.194 0.000 2.375 169 F HA 0.322 4.849 4.527 0.000 0.000 0.362 169 F C 0.098 175.982 175.800 0.139 0.000 1.129 169 F CA -0.883 56.911 58.000 -0.342 0.000 1.154 169 F CB -0.032 38.610 39.000 -0.597 0.000 1.205 169 F HN -0.187 nan 8.300 nan 0.000 0.513 170 K N 2.130 122.462 120.400 -0.114 0.000 2.507 170 K HA 0.492 4.812 4.320 0.000 0.000 0.284 170 K C -0.041 176.331 176.600 -0.380 0.000 1.038 170 K CA -0.569 55.525 56.287 -0.322 0.000 0.903 170 K CB 0.619 33.012 32.500 -0.179 0.000 1.531 170 K HN 0.661 nan 8.250 nan 0.000 0.430 171 N N -0.381 117.985 118.700 -0.556 0.000 2.753 171 N HA -0.185 4.555 4.740 0.000 0.000 0.251 171 N C -0.469 174.855 175.510 -0.310 0.000 1.097 171 N CA 0.834 53.666 53.050 -0.363 0.000 0.786 171 N CB -1.537 36.863 38.487 -0.146 0.000 1.137 171 N HN 0.646 nan 8.380 nan 0.000 0.566 172 F N 0.409 120.214 119.950 -0.241 0.000 2.382 172 F HA 0.490 5.017 4.527 0.000 0.000 0.331 172 F C 1.080 176.849 175.800 -0.052 0.000 1.121 172 F CA -1.158 56.739 58.000 -0.170 0.000 1.183 172 F CB 0.484 39.243 39.000 -0.402 0.000 1.207 172 F HN -0.198 nan 8.300 nan 0.000 0.555 173 R N 1.752 122.427 120.500 0.292 0.000 2.582 173 R HA 0.673 5.013 4.340 0.000 0.000 0.271 173 R C -0.929 175.555 176.300 0.306 0.000 1.078 173 R CA -0.586 55.636 56.100 0.203 0.000 1.127 173 R CB 0.668 31.058 30.300 0.151 0.000 1.038 173 R HN 0.698 nan 8.270 nan 0.000 0.500 174 L N 2.293 123.580 121.223 0.106 0.000 2.371 174 L HA 0.480 4.820 4.340 0.000 0.000 0.262 174 L C -2.062 174.728 176.870 -0.134 0.000 1.006 174 L CA -2.374 52.447 54.840 -0.032 0.000 0.818 174 L CB 2.286 44.274 42.059 -0.119 0.000 1.354 174 L HN 0.510 nan 8.230 nan 0.000 0.415 175 P HA 0.040 nan 4.420 nan 0.000 0.265 175 P C 0.059 177.252 177.300 -0.178 0.000 1.193 175 P CA -0.123 62.810 63.100 -0.279 0.000 0.765 175 P CB 0.471 31.792 31.700 -0.631 0.000 0.823 176 G N 1.856 110.619 108.800 -0.063 0.000 2.460 176 G HA2 0.266 4.226 3.960 0.000 0.000 0.230 176 G HA3 0.266 4.226 3.960 0.000 0.000 0.230 176 G C 0.542 175.437 174.900 -0.009 0.000 1.248 176 G CA -0.050 45.034 45.100 -0.027 0.000 0.863 176 G HN 0.650 nan 8.290 nan 0.000 0.549 199 W N 2.049 123.367 121.300 0.029 0.000 2.825 199 W HA 0.408 5.068 4.660 0.000 0.000 0.243 199 W C 2.490 179.037 176.519 0.046 0.000 1.293 199 W CA 2.368 59.733 57.345 0.033 0.000 1.403 199 W CB -1.232 28.247 29.460 0.033 0.000 1.134 199 W HN 1.185 nan 8.180 nan 0.000 0.666 200 S N 0.227 115.958 115.700 0.052 0.000 2.371 200 S HA 0.048 4.519 4.470 0.000 0.000 0.224 200 S C 1.974 176.598 174.600 0.040 0.000 1.029 200 S CA 3.137 61.377 58.200 0.067 0.000 0.978 200 S CB -0.921 62.318 63.200 0.065 0.000 0.833 200 S HN 0.876 nan 8.310 nan 0.000 0.466 201 Q N 0.362 120.176 119.800 0.024 0.000 2.112 201 Q HA 0.105 4.445 4.340 0.000 0.000 0.206 201 Q C 2.568 178.574 176.000 0.009 0.000 0.987 201 Q CA 2.506 58.315 55.803 0.010 0.000 0.858 201 Q CB -1.929 26.813 28.738 0.007 0.000 0.905 201 Q HN 1.300 nan 8.270 nan 0.000 0.420 202 V N 0.272 120.195 119.914 0.016 0.000 2.307 202 V HA -0.028 4.092 4.120 0.000 0.000 0.245 202 V C 2.718 178.822 176.094 0.016 0.000 1.045 202 V CA 3.315 65.622 62.300 0.012 0.000 1.024 202 V CB -1.580 30.251 31.823 0.014 0.000 0.651 202 V HN 0.738 nan 8.190 nan 0.000 0.449 203 R N 0.625 121.149 120.500 0.040 0.000 2.316 203 R HA -0.056 4.284 4.340 0.000 0.000 0.232 203 R C 2.181 178.499 176.300 0.030 0.000 1.137 203 R CA 2.160 58.300 56.100 0.066 0.000 1.012 203 R CB -2.120 28.267 30.300 0.145 0.000 0.859 203 R HN 1.001 nan 8.270 nan 0.000 0.474 204 K N 1.818 122.219 120.400 0.001 0.000 2.643 204 K HA -0.033 4.287 4.320 0.000 0.000 0.193 204 K C 1.360 177.942 176.600 -0.030 0.000 1.027 204 K CA 0.957 57.228 56.287 -0.027 0.000 1.033 204 K CB -0.737 31.747 32.500 -0.025 0.000 0.827 204 K HN 0.693 nan 8.250 nan 0.000 0.500 205 D N 0.528 120.913 120.400 -0.025 0.000 2.178 205 D HA -0.120 4.521 4.640 0.000 0.000 0.201 205 D C 1.486 177.758 176.300 -0.047 0.000 0.980 205 D CA 0.985 54.961 54.000 -0.041 0.000 0.842 205 D CB 0.114 40.883 40.800 -0.053 0.000 0.948 205 D HN 0.372 nan 8.370 nan 0.000 0.472 206 L N 1.404 122.600 121.223 -0.046 0.000 2.261 206 L HA -0.143 4.197 4.340 0.000 0.000 0.216 206 L C 2.960 179.804 176.870 -0.043 0.000 1.114 206 L CA 1.157 55.965 54.840 -0.053 0.000 0.777 206 L CB -1.384 40.629 42.059 -0.076 0.000 0.910 206 L HN 0.270 nan 8.230 nan 0.000 0.440 207 C N -0.147 119.128 119.300 -0.042 0.000 2.363 207 C HA -0.261 4.199 4.460 0.000 0.000 0.274 207 C C 2.803 177.788 174.990 -0.008 0.000 1.183 207 C CA 1.786 60.786 59.018 -0.029 0.000 1.771 207 C CB -1.483 26.242 27.740 -0.026 0.000 2.059 207 C HN 0.615 nan 8.230 nan 0.000 0.455 208 S N -0.678 115.021 115.700 -0.001 0.000 2.805 208 S HA 0.449 4.919 4.470 0.000 0.000 0.230 208 S C -0.016 174.609 174.600 0.042 0.000 0.968 208 S CA 0.549 58.763 58.200 0.024 0.000 0.976 208 S CB -0.760 62.454 63.200 0.023 0.000 0.787 208 S HN 0.600 nan 8.310 nan 0.000 0.533 209 L N 1.005 122.243 121.223 0.026 0.000 2.410 209 L HA 0.642 4.983 4.340 0.000 0.000 0.270 209 L C -0.576 176.317 176.870 0.038 0.000 0.983 209 L CA -0.405 54.456 54.840 0.035 0.000 0.822 209 L CB 2.015 44.076 42.059 0.004 0.000 1.285 209 L HN -0.097 nan 8.230 nan 0.000 0.409 210 K N 3.483 123.925 120.400 0.069 0.000 2.670 210 K HA 0.511 4.831 4.320 0.000 0.000 0.274 210 K C -1.575 175.092 176.600 0.112 0.000 1.068 210 K CA -0.375 55.954 56.287 0.070 0.000 0.967 210 K CB 2.187 34.720 32.500 0.055 0.000 1.297 210 K HN 0.347 nan 8.250 nan 0.000 0.477 211 V N -0.447 119.540 119.914 0.122 0.000 2.686 211 V HA 0.698 4.818 4.120 0.000 0.000 0.306 211 V C 0.220 176.418 176.094 0.174 0.000 1.065 211 V CA -0.804 61.602 62.300 0.177 0.000 0.894 211 V CB 1.768 33.722 31.823 0.219 0.000 1.004 211 V HN 0.633 nan 8.190 nan 0.000 0.424 212 S N 5.142 120.929 115.700 0.145 0.000 2.652 212 S HA 0.819 5.290 4.470 0.000 0.000 0.270 212 S C -0.440 174.234 174.600 0.123 0.000 1.243 212 S CA -0.691 57.579 58.200 0.117 0.000 0.999 212 S CB 1.758 64.991 63.200 0.055 0.000 0.973 212 S HN 1.415 nan 8.310 nan 0.000 0.544 213 L N 0.979 122.265 121.223 0.106 0.000 2.385 213 L HA 0.563 4.903 4.340 0.000 0.000 0.273 213 L C -0.916 175.928 176.870 -0.044 0.000 0.990 213 L CA -0.439 54.364 54.840 -0.061 0.000 0.821 213 L CB 1.849 43.838 42.059 -0.118 0.000 1.279 213 L HN 0.949 nan 8.230 nan 0.000 0.412 214 Q N 5.213 124.936 119.800 -0.128 0.000 2.340 214 Q HA 0.585 4.925 4.340 0.000 0.000 0.268 214 Q C -2.063 173.902 176.000 -0.059 0.000 1.031 214 Q CA -0.752 55.027 55.803 -0.040 0.000 0.804 214 Q CB 2.042 30.763 28.738 -0.028 0.000 1.286 214 Q HN 0.731 nan 8.270 nan 0.000 0.448 215 L N 4.189 125.440 121.223 0.047 0.000 2.343 215 L HA 0.586 4.926 4.340 0.000 0.000 0.278 215 L C -0.440 176.497 176.870 0.111 0.000 0.996 215 L CA -0.673 54.214 54.840 0.079 0.000 0.831 215 L CB 1.683 43.829 42.059 0.144 0.000 1.232 215 L HN 0.552 nan 8.230 nan 0.000 0.413 216 R N 1.928 122.469 120.500 0.068 0.000 2.202 216 R HA 0.392 4.732 4.340 0.000 0.000 0.334 216 R C 0.456 176.796 176.300 0.068 0.000 1.036 216 R CA -0.437 55.696 56.100 0.056 0.000 0.878 216 R CB 1.506 31.823 30.300 0.028 0.000 1.067 216 R HN 0.762 nan 8.270 nan 0.000 0.457 217 G N 1.080 109.922 108.800 0.070 0.000 2.483 217 G HA2 0.171 4.131 3.960 0.000 0.000 0.248 217 G HA3 0.171 4.131 3.960 0.000 0.000 0.248 217 G C 0.856 175.780 174.900 0.039 0.000 1.248 217 G CA -0.236 44.903 45.100 0.066 0.000 0.838 217 G HN 0.788 nan 8.290 nan 0.000 0.566 218 E N -0.056 120.166 120.200 0.036 0.000 2.533 218 E HA 0.040 4.390 4.350 0.000 0.000 0.201 218 E C 1.308 177.918 176.600 0.016 0.000 1.097 218 E CA 1.381 57.796 56.400 0.025 0.000 0.887 218 E CB -0.517 29.197 29.700 0.023 0.000 0.855 218 E HN 0.765 nan 8.360 nan 0.000 0.540 219 D N -4.471 115.937 120.400 0.015 0.000 2.474 219 D HA 0.334 4.974 4.640 0.000 0.000 0.213 219 D C 1.358 177.656 176.300 -0.004 0.000 1.120 219 D CA 0.702 54.705 54.000 0.005 0.000 0.836 219 D CB 0.646 41.449 40.800 0.006 0.000 1.019 219 D HN 0.512 nan 8.370 nan 0.000 0.507 220 G N 0.303 109.101 108.800 -0.003 0.000 2.218 220 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 220 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 220 G C 0.466 175.348 174.900 -0.030 0.000 0.994 220 G CA 0.099 45.191 45.100 -0.014 0.000 0.637 220 G HN 0.820 nan 8.290 nan 0.000 0.505 221 S N -0.552 115.127 115.700 -0.035 0.000 2.593 221 S HA 0.691 5.161 4.470 0.000 0.000 0.269 221 S C -0.078 174.482 174.600 -0.065 0.000 1.334 221 S CA 0.070 58.222 58.200 -0.079 0.000 1.015 221 S CB 2.389 65.528 63.200 -0.100 0.000 0.912 221 S HN 1.176 nan 8.310 nan 0.000 0.541 222 V N 1.752 121.589 119.914 -0.128 0.000 2.569 222 V HA 0.385 4.505 4.120 0.000 0.000 0.301 222 V C -1.238 174.794 176.094 -0.104 0.000 1.044 222 V CA -0.627 61.634 62.300 -0.064 0.000 0.874 222 V CB 1.142 32.937 31.823 -0.046 0.000 1.002 222 V HN 1.010 nan 8.190 nan 0.000 0.424 223 W N 3.905 125.204 121.300 -0.003 0.000 2.433 223 W HA 0.572 5.232 4.660 0.000 0.000 0.315 223 W C 0.289 176.811 176.519 0.006 0.000 1.087 223 W CA -0.136 57.213 57.345 0.006 0.000 1.205 223 W CB 1.378 30.844 29.460 0.011 0.000 1.288 223 W HN 0.485 nan 8.180 nan 0.000 0.504 224 N N 3.729 122.628 118.700 0.331 0.000 2.295 224 N HA 0.209 4.949 4.740 0.000 0.000 0.293 224 N C -2.090 173.568 175.510 0.247 0.000 1.040 224 N CA -0.593 52.578 53.050 0.202 0.000 0.840 224 N CB 1.698 40.244 38.487 0.098 0.000 1.468 224 N HN 0.483 nan 8.380 nan 0.000 0.478 225 Y N 1.505 121.835 120.300 0.050 0.000 2.393 225 Y HA 0.401 4.951 4.550 0.000 0.000 0.341 225 Y C -0.929 174.980 175.900 0.014 0.000 0.988 225 Y CA -0.383 57.733 58.100 0.026 0.000 1.078 225 Y CB 1.076 39.522 38.460 -0.024 0.000 1.203 225 Y HN 0.176 nan 8.280 nan 0.000 0.453 226 K N 7.358 127.368 120.400 -0.651 0.000 2.413 226 K HA 0.453 4.774 4.320 0.000 0.000 0.257 226 K C -2.729 173.378 176.600 -0.820 0.000 0.946 226 K CA -1.766 54.226 56.287 -0.491 0.000 0.823 226 K CB 1.452 33.801 32.500 -0.251 0.000 1.109 226 K HN 0.691 nan 8.250 nan 0.000 0.427 227 P HA 0.204 nan 4.420 nan 0.000 0.270 227 P C -2.081 175.115 177.300 -0.174 0.000 1.223 227 P CA -0.747 62.210 63.100 -0.238 0.000 0.785 227 P CB -0.101 31.609 31.700 0.017 0.000 0.923 228 P HA 0.356 nan 4.420 nan 0.000 0.318 228 P C -0.921 176.341 177.300 -0.064 0.000 1.309 228 P CA -0.305 62.752 63.100 -0.073 0.000 0.736 228 P CB 0.403 32.077 31.700 -0.043 0.000 1.440 229 A N -0.840 121.945 122.820 -0.059 0.000 2.413 229 A HA 0.360 4.681 4.320 0.000 0.000 0.307 229 A C -0.460 177.083 177.584 -0.069 0.000 1.087 229 A CA -0.539 51.463 52.037 -0.057 0.000 0.750 229 A CB 0.682 19.655 19.000 -0.046 0.000 1.296 229 A HN 0.529 nan 8.150 nan 0.000 0.423 230 D N 1.094 121.450 120.400 -0.075 0.000 2.382 230 D HA 0.442 5.082 4.640 0.000 0.000 0.259 230 D C 0.118 176.376 176.300 -0.070 0.000 1.224 230 D CA 1.380 55.325 54.000 -0.091 0.000 0.894 230 D CB 0.524 41.270 40.800 -0.089 0.000 1.127 230 D HN 0.771 nan 8.370 nan 0.000 0.487 231 S N 2.129 117.786 115.700 -0.072 0.000 2.787 231 S HA 0.550 5.020 4.470 0.000 0.000 0.140 231 S C 0.537 175.109 174.600 -0.046 0.000 1.240 231 S CA 0.151 58.321 58.200 -0.050 0.000 1.163 231 S CB 0.240 63.416 63.200 -0.040 0.000 1.652 231 S HN 0.750 nan 8.310 nan 0.000 0.443 232 G N 0.204 108.974 108.800 -0.050 0.000 2.039 232 G HA2 0.464 4.424 3.960 0.000 0.000 0.207 232 G HA3 0.464 4.424 3.960 0.000 0.000 0.207 232 G C 0.527 175.399 174.900 -0.046 0.000 1.133 232 G CA 0.687 45.766 45.100 -0.036 0.000 1.296 232 G HN 1.728 nan 8.290 nan 0.000 0.459 233 G N -1.222 107.549 108.800 -0.048 0.000 3.310 233 G HA2 0.657 4.617 3.960 0.000 0.000 0.174 233 G HA3 0.657 4.617 3.960 0.000 0.000 0.174 233 G C 1.474 176.301 174.900 -0.121 0.000 1.097 233 G CA 1.996 47.069 45.100 -0.046 0.000 0.795 233 G HN 1.731 nan 8.290 nan 0.000 0.670 234 K N -1.132 119.279 120.400 0.018 0.000 2.200 234 K HA -0.380 3.940 4.320 0.000 0.000 0.206 234 K C 2.536 179.016 176.600 -0.200 0.000 0.782 234 K CA 4.871 61.203 56.287 0.075 0.000 1.047 234 K CB -2.095 30.496 32.500 0.151 0.000 0.989 234 K HN 1.979 nan 8.250 nan 0.000 0.595 235 E N 0.447 120.580 120.200 -0.110 0.000 2.661 235 E HA -0.350 4.000 4.350 0.000 0.000 0.250 235 E C 2.005 178.472 176.600 -0.222 0.000 1.059 235 E CA 3.665 59.993 56.400 -0.119 0.000 1.381 235 E CB -1.735 27.902 29.700 -0.104 0.000 1.255 235 E HN 1.563 nan 8.360 nan 0.000 0.469 236 I N -3.162 117.145 120.570 -0.438 0.000 3.241 236 I HA 0.177 4.347 4.170 0.000 0.000 0.280 236 I C 1.815 177.654 176.117 -0.464 0.000 1.320 236 I CA 1.034 62.058 61.300 -0.461 0.000 1.413 236 I CB -0.374 37.299 38.000 -0.545 0.000 1.060 236 I HN 0.259 nan 8.210 nan 0.000 0.500 237 F N 1.032 120.872 119.950 -0.184 0.000 2.653 237 F HA 0.133 4.660 4.527 0.000 0.000 0.304 237 F C 2.468 178.172 175.800 -0.160 0.000 1.092 237 F CA -0.019 57.806 58.000 -0.292 0.000 1.279 237 F CB 0.199 38.810 39.000 -0.649 0.000 1.044 237 F HN 0.151 nan 8.300 nan 0.000 0.564 238 S N 0.167 115.896 115.700 0.049 0.000 2.442 238 S HA -0.151 4.319 4.470 0.000 0.000 0.236 238 S C 1.585 176.201 174.600 0.027 0.000 1.007 238 S CA 0.888 59.122 58.200 0.056 0.000 0.965 238 S CB -0.255 62.991 63.200 0.077 0.000 0.773 238 S HN 0.339 nan 8.310 nan 0.000 0.504 239 L N 0.592 121.833 121.223 0.031 0.000 2.585 239 L HA 0.502 4.842 4.340 0.000 0.000 0.226 239 L C 1.788 178.690 176.870 0.053 0.000 1.113 239 L CA 0.334 55.193 54.840 0.032 0.000 0.876 239 L CB -0.579 41.514 42.059 0.057 0.000 1.072 239 L HN 0.302 nan 8.230 nan 0.000 0.468 240 L N 0.080 121.309 121.223 0.010 0.000 2.012 240 L HA -0.172 4.168 4.340 0.000 0.000 0.210 240 L C -0.200 176.729 176.870 0.098 0.000 1.073 240 L CA 1.464 56.269 54.840 -0.058 0.000 0.748 240 L CB -1.699 40.231 42.059 -0.214 0.000 0.891 240 L HN 0.223 nan 8.230 nan 0.000 0.431 241 P HA -0.210 nan 4.420 nan 0.000 0.215 241 P C 1.365 178.774 177.300 0.182 0.000 1.157 241 P CA 1.559 64.771 63.100 0.187 0.000 0.874 241 P CB -0.028 31.767 31.700 0.158 0.000 0.790 242 H N -0.988 118.144 119.070 0.104 0.000 2.319 242 H HA -0.105 4.451 4.556 0.000 0.000 0.299 242 H C 1.834 177.242 175.328 0.134 0.000 1.092 242 H CA 1.975 58.098 56.048 0.125 0.000 1.302 242 H CB -0.642 29.156 29.762 0.060 0.000 1.373 242 H HN -0.132 nan 8.280 nan 0.000 0.497 243 M N 0.256 119.861 119.600 0.008 0.000 2.213 243 M HA -0.036 4.444 4.480 0.000 0.000 0.263 243 M C 2.579 178.861 176.300 -0.029 0.000 1.062 243 M CA 1.324 56.575 55.300 -0.083 0.000 1.105 243 M CB -1.318 31.256 32.600 -0.043 0.000 1.385 243 M HN 0.528 nan 8.290 nan 0.000 0.417 244 A N 0.361 123.245 122.820 0.105 0.000 1.933 244 A HA -0.170 4.150 4.320 0.000 0.000 0.218 244 A C 1.888 179.543 177.584 0.118 0.000 1.175 244 A CA 1.835 53.984 52.037 0.187 0.000 0.628 244 A CB -0.613 18.567 19.000 0.301 0.000 0.814 244 A HN 0.386 nan 8.150 nan 0.000 0.444 245 D N -0.871 119.597 120.400 0.114 0.000 2.144 245 D HA -0.129 4.511 4.640 0.000 0.000 0.200 245 D C 1.853 178.272 176.300 0.199 0.000 0.978 245 D CA 1.730 55.858 54.000 0.214 0.000 0.833 245 D CB -0.347 40.628 40.800 0.293 0.000 0.961 245 D HN 0.473 nan 8.370 nan 0.000 0.470 246 M N 0.777 120.353 119.600 -0.040 0.000 2.132 246 M HA -0.075 4.405 4.480 0.000 0.000 0.263 246 M C 1.950 178.122 176.300 -0.213 0.000 1.065 246 M CA 1.464 56.574 55.300 -0.318 0.000 1.122 246 M CB -0.488 31.911 32.600 -0.335 0.000 1.365 246 M HN -0.233 nan 8.290 nan 0.000 0.411 247 S N 0.163 115.750 115.700 -0.188 0.000 2.359 247 S HA -0.165 4.305 4.470 0.000 0.000 0.224 247 S C 1.869 176.208 174.600 -0.435 0.000 1.035 247 S CA 2.012 59.982 58.200 -0.384 0.000 1.018 247 S CB -0.916 62.129 63.200 -0.258 0.000 0.876 247 S HN 0.676 nan 8.310 nan 0.000 0.448 248 T N 0.883 115.400 114.554 -0.061 0.000 2.746 248 T HA -0.136 4.214 4.350 0.000 0.000 0.267 248 T C 1.577 176.337 174.700 0.100 0.000 1.039 248 T CA 1.547 63.724 62.100 0.128 0.000 1.142 248 T CB -0.489 68.496 68.868 0.195 0.000 0.866 248 T HN 0.512 nan 8.240 nan 0.000 0.444 249 Y N 1.644 121.912 120.300 -0.053 0.000 2.145 249 Y HA -0.153 4.397 4.550 0.000 0.000 0.286 249 Y C 2.236 178.043 175.900 -0.155 0.000 1.145 249 Y CA 1.223 59.281 58.100 -0.070 0.000 1.148 249 Y CB -0.410 37.911 38.460 -0.231 0.000 0.981 249 Y HN 0.032 nan 8.280 nan 0.000 0.507 250 M N -0.738 118.617 119.600 -0.407 0.000 2.117 250 M HA -0.210 4.270 4.480 0.000 0.000 0.262 250 M C 2.306 178.389 176.300 -0.361 0.000 1.065 250 M CA 1.541 56.505 55.300 -0.560 0.000 1.114 250 M CB -1.690 30.547 32.600 -0.606 0.000 1.361 250 M HN 0.373 nan 8.290 nan 0.000 0.408 251 F N 0.647 120.460 119.950 -0.228 0.000 2.126 251 F HA -0.268 4.259 4.527 0.000 0.000 0.299 251 F C 2.455 178.147 175.800 -0.180 0.000 1.096 251 F CA 0.798 58.695 58.000 -0.171 0.000 1.255 251 F CB -0.295 38.665 39.000 -0.067 0.000 0.997 251 F HN 0.210 nan 8.300 nan 0.000 0.479 252 K N 0.148 120.560 120.400 0.021 0.000 2.057 252 K HA -0.141 4.179 4.320 0.000 0.000 0.207 252 K C 2.336 178.860 176.600 -0.127 0.000 1.049 252 K CA 1.242 57.504 56.287 -0.041 0.000 0.931 252 K CB -0.735 31.747 32.500 -0.031 0.000 0.714 252 K HN 0.313 nan 8.250 nan 0.000 0.440 253 G N 1.347 109.984 108.800 -0.271 0.000 2.408 253 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 253 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 253 G C 1.405 176.184 174.900 -0.202 0.000 1.150 253 G CA 0.418 45.346 45.100 -0.287 0.000 0.776 253 G HN 0.061 nan 8.290 nan 0.000 0.542 254 I N 0.937 121.385 120.570 -0.203 0.000 2.286 254 I HA -0.004 4.166 4.170 0.000 0.000 0.245 254 I C 2.748 178.814 176.117 -0.083 0.000 1.104 254 I CA 0.639 61.845 61.300 -0.158 0.000 1.397 254 I CB -0.833 37.083 38.000 -0.139 0.000 1.072 254 I HN 0.179 nan 8.210 nan 0.000 0.417 255 I N 0.354 120.871 120.570 -0.087 0.000 2.226 255 I HA -0.266 3.904 4.170 0.000 0.000 0.245 255 I C 2.544 178.611 176.117 -0.083 0.000 1.100 255 I CA 1.081 62.323 61.300 -0.097 0.000 1.374 255 I CB -0.269 37.695 38.000 -0.060 0.000 1.057 255 I HN 0.116 nan 8.210 nan 0.000 0.413 256 S N 0.778 116.449 115.700 -0.049 0.000 2.368 256 S HA -0.196 4.274 4.470 0.000 0.000 0.225 256 S C 1.838 176.427 174.600 -0.019 0.000 1.030 256 S CA 1.333 59.517 58.200 -0.028 0.000 0.999 256 S CB -0.481 62.708 63.200 -0.020 0.000 0.844 256 S HN 0.419 nan 8.310 nan 0.000 0.459 257 F N 2.853 122.705 119.950 -0.163 0.000 2.043 257 F HA -0.204 4.323 4.527 0.000 0.000 0.297 257 F C 2.379 178.060 175.800 -0.198 0.000 1.121 257 F CA 1.318 59.221 58.000 -0.162 0.000 1.199 257 F CB -0.996 37.883 39.000 -0.203 0.000 0.968 257 F HN 0.171 nan 8.300 nan 0.000 0.478 258 A N 0.413 123.004 122.820 -0.382 0.000 1.883 258 A HA -0.256 4.064 4.320 0.000 0.000 0.217 258 A C 2.265 179.538 177.584 -0.519 0.000 1.186 258 A CA 2.153 53.694 52.037 -0.828 0.000 0.624 258 A CB -0.870 17.319 19.000 -1.352 0.000 0.822 258 A HN 0.524 nan 8.150 nan 0.000 0.444 259 K N -0.298 119.977 120.400 -0.208 0.000 2.147 259 K HA -0.106 4.214 4.320 0.000 0.000 0.205 259 K C 1.739 178.358 176.600 0.032 0.000 1.049 259 K CA 1.561 57.888 56.287 0.066 0.000 0.936 259 K CB -0.404 32.127 32.500 0.052 0.000 0.722 259 K HN 0.585 nan 8.250 nan 0.000 0.446 260 V N -0.835 119.039 119.914 -0.066 0.000 3.306 260 V HA 0.091 4.211 4.120 0.000 0.000 0.264 260 V C 0.921 176.981 176.094 -0.057 0.000 1.149 260 V CA 0.395 62.663 62.300 -0.053 0.000 1.143 260 V CB -0.559 31.226 31.823 -0.063 0.000 0.767 260 V HN 0.058 nan 8.190 nan 0.000 0.476 261 I N 2.599 123.124 120.570 -0.075 0.000 2.396 261 I HA 0.164 4.334 4.170 0.000 0.000 0.289 261 I C 1.862 178.054 176.117 0.125 0.000 1.056 261 I CA 0.439 61.750 61.300 0.019 0.000 1.365 261 I CB 1.667 39.686 38.000 0.032 0.000 1.407 261 I HN 0.309 nan 8.210 nan 0.000 0.509 262 S N 5.399 121.095 115.700 -0.006 0.000 2.370 262 S HA -0.260 4.211 4.470 0.000 0.000 0.226 262 S C 1.753 176.338 174.600 -0.026 0.000 1.033 262 S CA 1.165 59.307 58.200 -0.098 0.000 1.011 262 S CB -0.630 62.397 63.200 -0.287 0.000 0.852 262 S HN 0.665 nan 8.310 nan 0.000 0.457 263 Y N 0.420 120.832 120.300 0.186 0.000 2.315 263 Y HA -0.002 4.548 4.550 0.000 0.000 0.288 263 Y C 2.214 178.381 175.900 0.445 0.000 1.154 263 Y CA 1.114 59.344 58.100 0.216 0.000 1.229 263 Y CB -0.634 37.882 38.460 0.094 0.000 0.980 263 Y HN 0.368 nan 8.280 nan 0.000 0.540 264 F N 0.424 120.679 119.950 0.509 0.000 2.219 264 F HA 0.032 4.559 4.527 0.000 0.000 0.294 264 F C 2.325 178.202 175.800 0.127 0.000 1.086 264 F CA 0.948 59.139 58.000 0.318 0.000 1.330 264 F CB -0.237 38.841 39.000 0.129 0.000 1.047 264 F HN -0.258 nan 8.300 nan 0.000 0.495 265 R N 0.299 120.912 120.500 0.188 0.000 2.127 265 R HA -0.157 4.183 4.340 0.000 0.000 0.238 265 R C 1.274 177.550 176.300 -0.039 0.000 1.134 265 R CA 1.550 57.674 56.100 0.040 0.000 0.975 265 R CB -0.468 29.867 30.300 0.059 0.000 0.865 265 R HN 0.325 nan 8.270 nan 0.000 0.447 266 D N 0.242 120.638 120.400 -0.006 0.000 2.363 266 D HA 0.009 4.649 4.640 0.000 0.000 0.220 266 D C 0.601 176.875 176.300 -0.043 0.000 0.994 266 D CA 0.518 54.506 54.000 -0.020 0.000 0.890 266 D CB 0.145 40.946 40.800 0.002 0.000 0.906 266 D HN 0.153 nan 8.370 nan 0.000 0.530 267 L N 1.080 122.247 121.223 -0.094 0.000 2.439 267 L HA 0.243 4.583 4.340 0.000 0.000 0.261 267 L C -2.007 174.770 176.870 -0.155 0.000 1.153 267 L CA -1.833 52.934 54.840 -0.122 0.000 0.808 267 L CB 0.226 42.169 42.059 -0.194 0.000 1.126 267 L HN -0.314 nan 8.230 nan 0.000 0.460 268 P HA -0.047 nan 4.420 nan 0.000 0.266 268 P C 0.623 177.842 177.300 -0.135 0.000 1.195 268 P CA -0.100 62.941 63.100 -0.099 0.000 0.768 268 P CB 0.570 32.228 31.700 -0.069 0.000 0.838 269 I N 2.937 123.443 120.570 -0.107 0.000 2.315 269 I HA -0.276 3.894 4.170 0.000 0.000 0.251 269 I C 1.486 177.545 176.117 -0.097 0.000 1.125 269 I CA 1.937 63.173 61.300 -0.107 0.000 1.392 269 I CB -0.485 37.476 38.000 -0.065 0.000 1.065 269 I HN 0.328 nan 8.210 nan 0.000 0.424 270 E N 0.336 120.490 120.200 -0.077 0.000 2.106 270 E HA -0.173 4.177 4.350 0.000 0.000 0.192 270 E C 1.850 178.409 176.600 -0.070 0.000 0.984 270 E CA 1.375 57.739 56.400 -0.060 0.000 0.806 270 E CB -0.327 29.348 29.700 -0.042 0.000 0.750 270 E HN 0.487 nan 8.360 nan 0.000 0.458 271 D N 0.317 120.661 120.400 -0.092 0.000 2.183 271 D HA -0.100 4.540 4.640 0.000 0.000 0.203 271 D C 1.773 177.985 176.300 -0.148 0.000 0.969 271 D CA 0.726 54.669 54.000 -0.094 0.000 0.842 271 D CB -0.137 40.610 40.800 -0.087 0.000 0.957 271 D HN 0.246 nan 8.370 nan 0.000 0.484 272 Q N 0.030 119.668 119.800 -0.270 0.000 2.084 272 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 272 Q C 2.342 178.354 176.000 0.020 0.000 0.978 272 Q CA 0.835 56.399 55.803 -0.397 0.000 0.844 272 Q CB 0.001 28.395 28.738 -0.572 0.000 0.898 272 Q HN 0.364 nan 8.270 nan 0.000 0.426 273 I N 0.244 120.798 120.570 -0.026 0.000 2.202 273 I HA -0.238 3.933 4.170 0.000 0.000 0.242 273 I C 2.294 178.394 176.117 -0.028 0.000 1.091 273 I CA 0.839 62.133 61.300 -0.010 0.000 1.368 273 I CB -0.181 37.800 38.000 -0.032 0.000 1.058 273 I HN 0.077 nan 8.210 nan 0.000 0.410 274 S N 0.856 116.534 115.700 -0.036 0.000 2.382 274 S HA -0.097 4.373 4.470 0.000 0.000 0.228 274 S C 1.995 176.574 174.600 -0.035 0.000 1.027 274 S CA 1.205 59.382 58.200 -0.039 0.000 0.991 274 S CB -0.274 62.908 63.200 -0.030 0.000 0.823 274 S HN 0.320 nan 8.310 nan 0.000 0.469 275 L N 0.734 121.953 121.223 -0.007 0.000 2.056 275 L HA -0.050 4.290 4.340 0.000 0.000 0.207 275 L C 2.246 179.099 176.870 -0.028 0.000 1.078 275 L CA 0.991 55.832 54.840 0.003 0.000 0.749 275 L CB -0.511 41.582 42.059 0.056 0.000 0.901 275 L HN 0.285 nan 8.230 nan 0.000 0.433 276 L N -0.300 120.923 121.223 0.001 0.000 2.046 276 L HA -0.206 4.134 4.340 0.000 0.000 0.208 276 L C 2.670 179.434 176.870 -0.178 0.000 1.077 276 L CA 1.331 56.115 54.840 -0.094 0.000 0.747 276 L CB -0.381 41.643 42.059 -0.058 0.000 0.896 276 L HN 0.225 nan 8.230 nan 0.000 0.432 277 K N -0.327 119.972 120.400 -0.168 0.000 2.148 277 K HA -0.077 4.243 4.320 0.000 0.000 0.204 277 K C 2.050 178.506 176.600 -0.240 0.000 1.050 277 K CA 1.255 57.394 56.287 -0.247 0.000 0.942 277 K CB -0.331 32.054 32.500 -0.193 0.000 0.724 277 K HN 0.388 nan 8.250 nan 0.000 0.446 278 G N 0.791 109.499 108.800 -0.152 0.000 2.430 278 G HA2 -0.101 3.859 3.960 0.000 0.000 0.216 278 G HA3 -0.101 3.859 3.960 0.000 0.000 0.216 278 G C 1.385 176.225 174.900 -0.101 0.000 1.146 278 G CA 0.703 45.731 45.100 -0.119 0.000 0.793 278 G HN 0.333 nan 8.290 nan 0.000 0.537 279 A N 0.062 122.820 122.820 -0.103 0.000 2.343 279 A HA 0.713 5.033 4.320 0.000 0.000 0.223 279 A C 2.422 179.962 177.584 -0.073 0.000 1.214 279 A CA 1.214 53.208 52.037 -0.073 0.000 0.900 279 A CB -0.106 18.848 19.000 -0.076 0.000 0.942 279 A HN 0.519 nan 8.150 nan 0.000 0.507 280 A N 0.167 122.905 122.820 -0.136 0.000 1.884 280 A HA -0.218 4.102 4.320 0.000 0.000 0.219 280 A C 1.943 179.600 177.584 0.120 0.000 1.197 280 A CA 1.956 53.920 52.037 -0.122 0.000 0.637 280 A CB -0.939 17.783 19.000 -0.463 0.000 0.827 280 A HN 0.877 nan 8.150 nan 0.000 0.450 281 F N 0.874 120.841 119.950 0.029 0.000 2.095 281 F HA -0.204 4.323 4.527 0.000 0.000 0.298 281 F C 2.225 178.029 175.800 0.006 0.000 1.104 281 F CA 2.386 60.468 58.000 0.137 0.000 1.232 281 F CB -0.368 38.672 39.000 0.067 0.000 0.987 281 F HN 0.404 nan 8.300 nan 0.000 0.475 282 E N 0.262 120.503 120.200 0.069 0.000 2.058 282 E HA -0.222 4.128 4.350 0.000 0.000 0.194 282 E C 2.319 178.815 176.600 -0.172 0.000 0.997 282 E CA 1.339 57.688 56.400 -0.084 0.000 0.801 282 E CB -0.326 29.372 29.700 -0.003 0.000 0.746 282 E HN 0.358 nan 8.360 nan 0.000 0.450 283 L N 0.574 121.707 121.223 -0.149 0.000 2.083 283 L HA -0.201 4.139 4.340 0.000 0.000 0.209 283 L C 2.488 179.177 176.870 -0.302 0.000 1.083 283 L CA 1.215 55.924 54.840 -0.219 0.000 0.752 283 L CB -1.005 40.917 42.059 -0.229 0.000 0.899 283 L HN 0.394 nan 8.230 nan 0.000 0.433 284 C N -0.595 118.534 119.300 -0.285 0.000 2.429 284 C HA -0.157 4.303 4.460 0.000 0.000 0.277 284 C C 2.828 177.622 174.990 -0.326 0.000 1.262 284 C CA 0.300 59.080 59.018 -0.397 0.000 1.733 284 C CB -0.687 26.856 27.740 -0.329 0.000 2.010 284 C HN 0.553 nan 8.230 nan 0.000 0.483 285 Q N 0.633 120.266 119.800 -0.279 0.000 2.124 285 Q HA -0.043 4.297 4.340 0.000 0.000 0.202 285 Q C 2.203 178.278 176.000 0.125 0.000 0.977 285 Q CA 1.292 57.064 55.803 -0.052 0.000 0.850 285 Q CB -0.619 27.917 28.738 -0.338 0.000 0.901 285 Q HN 0.689 nan 8.270 nan 0.000 0.429 286 L N -0.039 121.187 121.223 0.006 0.000 2.046 286 L HA -0.165 4.175 4.340 0.000 0.000 0.208 286 L C 2.602 179.475 176.870 0.005 0.000 1.077 286 L CA 1.173 56.076 54.840 0.105 0.000 0.747 286 L CB -0.336 41.750 42.059 0.045 0.000 0.896 286 L HN 0.168 nan 8.230 nan 0.000 0.432 287 R N -0.697 119.661 120.500 -0.236 0.000 2.092 287 R HA -0.102 4.238 4.340 0.000 0.000 0.231 287 R C 2.325 178.594 176.300 -0.052 0.000 1.119 287 R CA 1.311 57.164 56.100 -0.412 0.000 0.970 287 R CB -0.348 29.322 30.300 -1.050 0.000 0.864 287 R HN 0.250 nan 8.270 nan 0.000 0.440 288 F N 1.178 121.163 119.950 0.059 0.000 2.216 288 F HA -0.192 4.335 4.527 0.000 0.000 0.300 288 F C 2.462 178.524 175.800 0.438 0.000 1.085 288 F CA 0.737 58.879 58.000 0.236 0.000 1.326 288 F CB -0.152 38.866 39.000 0.030 0.000 1.027 288 F HN 0.157 nan 8.300 nan 0.000 0.497 289 N N 0.374 119.437 118.700 0.605 0.000 2.223 289 N HA -0.169 4.571 4.740 0.000 0.000 0.185 289 N C 1.806 177.509 175.510 0.322 0.000 1.016 289 N CA 1.823 55.207 53.050 0.556 0.000 0.863 289 N CB -0.092 38.682 38.487 0.478 0.000 0.983 289 N HN 0.316 nan 8.380 nan 0.000 0.429 290 T N -1.665 112.949 114.554 0.099 0.000 3.035 290 T HA -0.042 4.308 4.350 0.000 0.000 0.268 290 T C 1.712 176.495 174.700 0.138 0.000 1.109 290 T CA 1.136 63.204 62.100 -0.054 0.000 1.119 290 T CB -0.318 68.414 68.868 -0.227 0.000 0.900 290 T HN 0.092 nan 8.240 nan 0.000 0.503 291 V N -2.531 117.572 119.914 0.316 0.000 3.376 291 V HA 0.512 4.632 4.120 0.000 0.000 0.313 291 V C 0.235 176.500 176.094 0.285 0.000 1.393 291 V CA -1.212 61.276 62.300 0.314 0.000 1.125 291 V CB -1.319 30.781 31.823 0.461 0.000 1.037 291 V HN 0.310 nan 8.190 nan 0.000 0.440 292 F N 3.110 123.088 119.950 0.047 0.000 2.427 292 F HA 0.551 5.078 4.527 0.000 0.000 0.352 292 F C 0.220 175.861 175.800 -0.265 0.000 1.100 292 F CA -1.055 56.747 58.000 -0.329 0.000 1.191 292 F CB 0.816 39.546 39.000 -0.451 0.000 1.128 292 F HN 0.165 nan 8.300 nan 0.000 0.533 293 N N 4.807 122.929 118.700 -0.964 0.000 2.501 293 N HA 0.306 5.046 4.740 0.000 0.000 0.245 293 N C 0.257 175.038 175.510 -1.215 0.000 0.974 293 N CA 0.191 52.792 53.050 -0.747 0.000 0.941 293 N CB 1.640 39.870 38.487 -0.428 0.000 1.122 293 N HN 0.808 nan 8.380 nan 0.000 0.507 294 A N 3.702 125.978 122.820 -0.908 0.000 2.066 294 A HA -0.039 4.281 4.320 0.000 0.000 0.218 294 A C 1.666 179.129 177.584 -0.201 0.000 1.157 294 A CA 0.846 52.502 52.037 -0.634 0.000 0.670 294 A CB -0.036 18.891 19.000 -0.121 0.000 0.804 294 A HN 0.699 nan 8.150 nan 0.000 0.453 295 E N 0.066 120.143 120.200 -0.205 0.000 2.047 295 E HA -0.129 4.221 4.350 0.000 0.000 0.191 295 E C 1.929 178.467 176.600 -0.103 0.000 0.987 295 E CA 1.896 58.236 56.400 -0.099 0.000 0.799 295 E CB -0.799 28.846 29.700 -0.091 0.000 0.752 295 E HN 0.746 nan 8.360 nan 0.000 0.449 296 T N -2.842 111.602 114.554 -0.183 0.000 3.069 296 T HA 0.355 4.705 4.350 0.000 0.000 0.252 296 T C 1.269 175.868 174.700 -0.169 0.000 1.053 296 T CA 0.435 62.450 62.100 -0.143 0.000 0.964 296 T CB 0.277 69.066 68.868 -0.132 0.000 1.005 296 T HN 0.242 nan 8.240 nan 0.000 0.532 297 G N 2.156 110.776 108.800 -0.300 0.000 2.323 297 G HA2 -0.183 3.777 3.960 0.000 0.000 0.292 297 G HA3 -0.183 3.777 3.960 0.000 0.000 0.292 297 G C 0.107 174.827 174.900 -0.300 0.000 1.040 297 G CA 0.524 45.462 45.100 -0.271 0.000 0.942 297 G HN 1.366 nan 8.290 nan 0.000 0.506 298 T N -2.948 111.310 114.554 -0.493 0.000 2.886 298 T HA 0.577 4.927 4.350 0.000 0.000 0.292 298 T C -0.211 174.350 174.700 -0.232 0.000 1.012 298 T CA -0.973 61.000 62.100 -0.211 0.000 0.982 298 T CB 1.645 70.468 68.868 -0.075 0.000 1.018 298 T HN 0.395 nan 8.240 nan 0.000 0.451 299 W N 2.672 124.051 121.300 0.132 0.000 2.342 299 W HA 0.316 4.976 4.660 0.000 0.000 0.310 299 W C -0.013 176.567 176.519 0.102 0.000 1.128 299 W CA -0.535 56.907 57.345 0.161 0.000 1.322 299 W CB 0.619 30.140 29.460 0.101 0.000 1.251 299 W HN 0.777 nan 8.180 nan 0.000 0.439 300 E N 2.665 122.993 120.200 0.213 0.000 2.001 300 E HA 0.176 4.527 4.350 0.000 0.000 0.279 300 E C -0.429 176.228 176.600 0.095 0.000 1.045 300 E CA -0.204 56.259 56.400 0.106 0.000 0.833 300 E CB 0.514 30.244 29.700 0.050 0.000 1.077 300 E HN 0.166 nan 8.360 nan 0.000 0.397 301 C N 3.967 123.226 119.300 -0.070 0.000 2.494 301 C HA 0.458 4.918 4.460 0.000 0.000 0.424 301 C C 1.394 176.261 174.990 -0.205 0.000 1.188 301 C CA -0.208 58.495 59.018 -0.525 0.000 1.620 301 C CB -1.374 25.692 27.740 -1.124 0.000 1.706 301 C HN 1.086 nan 8.230 nan 0.000 0.543 302 G N 2.843 111.705 108.800 0.103 0.000 2.574 302 G HA2 -0.265 3.695 3.960 0.000 0.000 0.301 302 G HA3 -0.265 3.695 3.960 0.000 0.000 0.301 302 G C 0.998 175.937 174.900 0.066 0.000 1.166 302 G CA 0.150 45.340 45.100 0.150 0.000 0.971 302 G HN 0.515 nan 8.290 nan 0.000 0.542 303 R N 0.580 121.127 120.500 0.077 0.000 2.310 303 R HA 0.274 4.614 4.340 0.000 0.000 0.202 303 R C 0.695 177.000 176.300 0.007 0.000 0.933 303 R CA 0.308 56.439 56.100 0.051 0.000 1.054 303 R CB -0.135 30.213 30.300 0.081 0.000 0.985 303 R HN 0.469 nan 8.270 nan 0.000 0.489 304 L N 0.331 121.523 121.223 -0.051 0.000 2.334 304 L HA 0.454 4.794 4.340 0.000 0.000 0.273 304 L C -0.173 176.540 176.870 -0.261 0.000 1.013 304 L CA -0.614 54.110 54.840 -0.193 0.000 0.816 304 L CB 2.074 43.987 42.059 -0.242 0.000 1.278 304 L HN -0.183 nan 8.230 nan 0.000 0.431 305 S N 0.674 116.147 115.700 -0.378 0.000 2.547 305 S HA 0.646 5.116 4.470 0.000 0.000 0.281 305 S C -1.455 172.906 174.600 -0.399 0.000 1.118 305 S CA -0.536 57.516 58.200 -0.246 0.000 0.947 305 S CB 1.560 64.703 63.200 -0.095 0.000 1.053 305 S HN 0.345 nan 8.310 nan 0.000 0.482 306 Y N 0.693 121.060 120.300 0.111 0.000 2.376 306 Y HA 0.483 5.033 4.550 0.000 0.000 0.326 306 Y C 0.113 176.159 175.900 0.243 0.000 0.970 306 Y CA -0.837 57.352 58.100 0.150 0.000 1.248 306 Y CB 1.170 39.695 38.460 0.109 0.000 1.117 306 Y HN 0.667 nan 8.280 nan 0.000 0.476 307 C N 5.506 124.959 119.300 0.254 0.000 2.341 307 C HA 0.593 5.054 4.460 0.000 0.000 0.338 307 C C -0.306 174.809 174.990 0.209 0.000 1.257 307 C CA -0.867 58.262 59.018 0.186 0.000 1.883 307 C CB -0.332 27.458 27.740 0.083 0.000 2.334 307 C HN 0.699 nan 8.230 nan 0.000 0.524 308 L N 5.662 127.011 121.223 0.211 0.000 2.410 308 L HA 0.279 4.619 4.340 0.000 0.000 0.273 308 L C 0.694 177.641 176.870 0.129 0.000 1.152 308 L CA 0.864 55.829 54.840 0.208 0.000 0.855 308 L CB 0.285 42.484 42.059 0.233 0.000 1.129 308 L HN 0.680 nan 8.230 nan 0.000 0.463 309 E N 2.279 122.545 120.200 0.109 0.000 2.129 309 E HA 0.162 4.513 4.350 0.000 0.000 0.283 309 E C 0.151 176.787 176.600 0.059 0.000 1.080 309 E CA -0.042 56.397 56.400 0.066 0.000 0.867 309 E CB 0.415 30.142 29.700 0.046 0.000 1.056 309 E HN 0.696 nan 8.360 nan 0.000 0.404 310 D N 2.218 122.645 120.400 0.046 0.000 2.414 310 D HA 0.478 5.118 4.640 0.000 0.000 0.242 310 D C 0.647 176.962 176.300 0.025 0.000 1.129 310 D CA 0.864 54.887 54.000 0.038 0.000 0.885 310 D CB 0.572 41.388 40.800 0.026 0.000 1.198 310 D HN 0.566 nan 8.370 nan 0.000 0.437 311 T N -1.802 112.765 114.554 0.023 0.000 2.589 311 T HA 0.758 5.108 4.350 0.000 0.000 0.261 311 T C 2.061 176.767 174.700 0.010 0.000 0.936 311 T CA 1.088 63.197 62.100 0.014 0.000 1.202 311 T CB -0.401 68.477 68.868 0.016 0.000 1.576 311 T HN 1.488 nan 8.240 nan 0.000 0.464 312 A N 0.025 122.849 122.820 0.008 0.000 1.865 312 A HA 0.057 4.377 4.320 0.000 0.000 0.244 312 A C 2.111 179.697 177.584 0.004 0.000 1.984 312 A CA 3.591 55.630 52.037 0.005 0.000 0.785 312 A CB -1.460 17.543 19.000 0.006 0.000 0.849 312 A HN 1.978 nan 8.150 nan 0.000 0.501 313 G N -3.122 105.682 108.800 0.005 0.000 3.839 313 G HA2 0.549 4.510 3.960 0.000 0.000 0.286 313 G HA3 0.549 4.510 3.960 0.000 0.000 0.286 313 G C 1.090 175.989 174.900 -0.002 0.000 1.005 313 G CA 1.037 46.138 45.100 0.001 0.000 0.824 313 G HN 1.869 nan 8.290 nan 0.000 0.489 314 G N -0.262 108.540 108.800 0.002 0.000 2.574 314 G HA2 0.011 3.971 3.960 0.000 0.000 0.286 314 G HA3 0.011 3.971 3.960 0.000 0.000 0.286 314 G C 1.335 176.226 174.900 -0.015 0.000 1.212 314 G CA 1.006 46.104 45.100 -0.002 0.000 0.979 314 G HN 1.210 nan 8.290 nan 0.000 0.557 315 F N -0.082 119.841 119.950 -0.044 0.000 2.095 315 F HA 0.227 4.754 4.527 0.000 0.000 0.298 315 F C 3.518 179.263 175.800 -0.092 0.000 1.104 315 F CA 4.227 62.165 58.000 -0.103 0.000 1.232 315 F CB -1.729 37.187 39.000 -0.140 0.000 0.987 315 F HN 1.582 nan 8.300 nan 0.000 0.475 316 Q N -0.217 119.549 119.800 -0.056 0.000 2.124 316 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 316 Q C 2.116 178.108 176.000 -0.013 0.000 0.977 316 Q CA 3.120 58.901 55.803 -0.036 0.000 0.850 316 Q CB -1.813 26.911 28.738 -0.023 0.000 0.901 316 Q HN 1.120 nan 8.270 nan 0.000 0.429 317 Q N 0.264 120.061 119.800 -0.005 0.000 2.170 317 Q HA 0.108 4.449 4.340 0.000 0.000 0.203 317 Q C 2.290 178.309 176.000 0.032 0.000 0.976 317 Q CA 1.545 57.356 55.803 0.014 0.000 0.858 317 Q CB -0.567 28.180 28.738 0.015 0.000 0.907 317 Q HN 0.795 nan 8.270 nan 0.000 0.433 318 L N -0.447 120.796 121.223 0.032 0.000 2.179 318 L HA 0.033 4.374 4.340 0.000 0.000 0.208 318 L C 2.462 179.390 176.870 0.097 0.000 1.096 318 L CA 0.532 55.420 54.840 0.079 0.000 0.779 318 L CB -0.129 41.991 42.059 0.101 0.000 0.922 318 L HN 0.343 nan 8.230 nan 0.000 0.443 319 L N -0.366 120.880 121.223 0.040 0.000 2.456 319 L HA -0.146 4.194 4.340 0.000 0.000 0.224 319 L C 2.235 179.156 176.870 0.085 0.000 1.148 319 L CA 0.507 55.386 54.840 0.064 0.000 0.825 319 L CB -0.342 41.717 42.059 -0.000 0.000 0.937 319 L HN 0.305 nan 8.230 nan 0.000 0.450 320 L N -0.465 120.800 121.223 0.069 0.000 2.217 320 L HA -0.093 4.248 4.340 0.000 0.000 0.211 320 L C 1.119 178.043 176.870 0.090 0.000 1.107 320 L CA 0.340 55.220 54.840 0.066 0.000 0.783 320 L CB -0.231 41.857 42.059 0.048 0.000 0.919 320 L HN 0.163 nan 8.230 nan 0.000 0.442 321 E N 0.679 120.948 120.200 0.115 0.000 2.166 321 E HA 0.071 4.421 4.350 0.000 0.000 0.279 321 E C -1.700 175.011 176.600 0.184 0.000 1.095 321 E CA -2.078 54.406 56.400 0.140 0.000 0.888 321 E CB 1.102 30.896 29.700 0.157 0.000 1.041 321 E HN -0.093 nan 8.360 nan 0.000 0.414 322 P HA -0.268 nan 4.420 nan 0.000 0.217 322 P C 1.170 178.623 177.300 0.254 0.000 1.162 322 P CA 1.610 64.831 63.100 0.202 0.000 0.901 322 P CB 0.001 31.816 31.700 0.191 0.000 0.793 323 M N -1.580 118.194 119.600 0.291 0.000 2.117 323 M HA -0.125 4.355 4.480 0.000 0.000 0.262 323 M C 1.857 178.398 176.300 0.402 0.000 1.065 323 M CA 1.758 57.231 55.300 0.287 0.000 1.114 323 M CB -1.097 31.683 32.600 0.300 0.000 1.361 323 M HN -0.175 nan 8.290 nan 0.000 0.408 324 L N 0.099 121.542 121.223 0.368 0.000 2.027 324 L HA -0.208 4.132 4.340 0.000 0.000 0.206 324 L C 2.357 179.480 176.870 0.422 0.000 1.074 324 L CA 1.893 56.972 54.840 0.398 0.000 0.745 324 L CB -1.275 41.009 42.059 0.375 0.000 0.898 324 L HN 0.471 nan 8.230 nan 0.000 0.433 325 K N -0.701 119.899 120.400 0.332 0.000 2.097 325 K HA -0.261 4.059 4.320 0.000 0.000 0.206 325 K C 2.261 179.013 176.600 0.254 0.000 1.049 325 K CA 1.434 57.887 56.287 0.278 0.000 0.933 325 K CB -0.286 32.328 32.500 0.189 0.000 0.717 325 K HN 0.106 nan 8.250 nan 0.000 0.442 326 F N 1.816 121.828 119.950 0.104 0.000 2.069 326 F HA -0.265 4.263 4.527 0.000 0.000 0.298 326 F C 2.290 178.058 175.800 -0.053 0.000 1.113 326 F CA 1.786 59.785 58.000 -0.002 0.000 1.214 326 F CB -0.363 38.588 39.000 -0.083 0.000 0.978 326 F HN 0.176 nan 8.300 nan 0.000 0.474 327 H N -1.310 117.776 119.070 0.026 0.000 2.353 327 H HA -0.175 4.381 4.556 0.000 0.000 0.300 327 H C 2.250 177.423 175.328 -0.258 0.000 1.090 327 H CA 2.324 58.214 56.048 -0.262 0.000 1.327 327 H CB -0.827 28.586 29.762 -0.581 0.000 1.383 327 H HN 0.384 nan 8.280 nan 0.000 0.508 328 Y N 0.204 120.541 120.300 0.061 0.000 2.200 328 Y HA -0.173 4.377 4.550 0.000 0.000 0.290 328 Y C 3.007 178.938 175.900 0.053 0.000 1.137 328 Y CA 0.882 59.078 58.100 0.160 0.000 1.163 328 Y CB -0.189 38.365 38.460 0.156 0.000 0.988 328 Y HN 0.049 nan 8.280 nan 0.000 0.518 329 M N -1.098 118.577 119.600 0.125 0.000 2.086 329 M HA -0.217 4.263 4.480 0.000 0.000 0.261 329 M C 2.188 178.437 176.300 -0.084 0.000 1.067 329 M CA 1.503 56.811 55.300 0.012 0.000 1.116 329 M CB -0.497 32.086 32.600 -0.029 0.000 1.348 329 M HN 0.308 nan 8.290 nan 0.000 0.407 330 L N 0.605 121.670 121.223 -0.264 0.000 2.046 330 L HA -0.175 4.165 4.340 0.000 0.000 0.208 330 L C 2.287 179.120 176.870 -0.063 0.000 1.077 330 L CA 1.911 56.582 54.840 -0.282 0.000 0.747 330 L CB -0.601 41.127 42.059 -0.550 0.000 0.896 330 L HN 0.084 nan 8.230 nan 0.000 0.432 331 K N -0.359 120.066 120.400 0.042 0.000 2.097 331 K HA -0.179 4.141 4.320 0.000 0.000 0.206 331 K C 2.377 179.050 176.600 0.121 0.000 1.049 331 K CA 1.486 57.867 56.287 0.157 0.000 0.933 331 K CB -0.285 32.355 32.500 0.235 0.000 0.717 331 K HN 0.117 nan 8.250 nan 0.000 0.442 332 K N 0.164 120.624 120.400 0.100 0.000 2.280 332 K HA 0.036 4.356 4.320 0.000 0.000 0.202 332 K C 1.713 178.357 176.600 0.074 0.000 1.047 332 K CA 1.099 57.442 56.287 0.093 0.000 0.942 332 K CB -0.505 32.050 32.500 0.091 0.000 0.739 332 K HN 0.377 nan 8.250 nan 0.000 0.457 333 L N 0.683 121.932 121.223 0.042 0.000 2.552 333 L HA 0.104 4.444 4.340 0.000 0.000 0.227 333 L C 0.809 177.709 176.870 0.051 0.000 1.146 333 L CA 0.533 55.393 54.840 0.034 0.000 0.858 333 L CB -0.531 41.507 42.059 -0.035 0.000 0.969 333 L HN 0.387 nan 8.230 nan 0.000 0.451 334 Q N 1.096 120.946 119.800 0.082 0.000 2.431 334 Q HA -0.194 4.146 4.340 0.000 0.000 0.344 334 Q C -0.385 175.680 176.000 0.108 0.000 1.384 334 Q CA 0.279 56.156 55.803 0.124 0.000 0.984 334 Q CB -1.517 27.305 28.738 0.141 0.000 1.204 334 Q HN 0.498 nan 8.270 nan 0.000 0.392 335 L N 0.374 121.625 121.223 0.048 0.000 2.452 335 L HA 0.215 4.555 4.340 0.000 0.000 0.267 335 L C 1.100 178.119 176.870 0.248 0.000 1.188 335 L CA -0.209 54.600 54.840 -0.051 0.000 0.821 335 L CB 0.353 42.123 42.059 -0.482 0.000 1.102 335 L HN 0.332 nan 8.230 nan 0.000 0.470 336 H N 0.512 119.627 119.070 0.075 0.000 2.544 336 H HA 0.074 4.630 4.556 0.000 0.000 0.365 336 H C 0.420 175.867 175.328 0.198 0.000 1.268 336 H CA -1.010 55.119 56.048 0.135 0.000 1.400 336 H CB 1.457 31.297 29.762 0.129 0.000 1.538 336 H HN 0.572 nan 8.280 nan 0.000 0.597 337 E N 1.594 121.972 120.200 0.297 0.000 2.085 337 E HA -0.184 4.167 4.350 0.000 0.000 0.194 337 E C 1.747 178.446 176.600 0.164 0.000 0.994 337 E CA 1.300 57.837 56.400 0.228 0.000 0.801 337 E CB -0.071 29.703 29.700 0.124 0.000 0.743 337 E HN 0.609 nan 8.360 nan 0.000 0.453 338 E N 0.967 121.204 120.200 0.062 0.000 2.110 338 E HA -0.164 4.186 4.350 0.000 0.000 0.193 338 E C 1.968 178.443 176.600 -0.209 0.000 0.988 338 E CA 1.124 57.452 56.400 -0.121 0.000 0.804 338 E CB -0.137 29.350 29.700 -0.356 0.000 0.745 338 E HN 0.370 nan 8.360 nan 0.000 0.458 339 E N -0.705 119.359 120.200 -0.228 0.000 2.152 339 E HA -0.141 4.209 4.350 0.000 0.000 0.192 339 E C 1.662 178.193 176.600 -0.115 0.000 0.983 339 E CA 0.700 56.968 56.400 -0.220 0.000 0.818 339 E CB -0.140 29.415 29.700 -0.242 0.000 0.758 339 E HN 0.366 nan 8.360 nan 0.000 0.467 340 Y N -0.030 120.244 120.300 -0.043 0.000 2.200 340 Y HA -0.192 4.359 4.550 0.000 0.000 0.290 340 Y C 2.386 178.252 175.900 -0.057 0.000 1.137 340 Y CA 0.828 58.911 58.100 -0.028 0.000 1.163 340 Y CB -0.099 38.365 38.460 0.007 0.000 0.988 340 Y HN -0.046 nan 8.280 nan 0.000 0.518 341 V N -0.004 119.981 119.914 0.119 0.000 2.626 341 V HA -0.226 3.894 4.120 0.000 0.000 0.252 341 V C 1.853 177.970 176.094 0.038 0.000 1.067 341 V CA 1.513 63.851 62.300 0.063 0.000 1.081 341 V CB -0.373 31.523 31.823 0.123 0.000 0.686 341 V HN 0.406 nan 8.190 nan 0.000 0.468 342 L N -1.206 120.019 121.223 0.003 0.000 2.109 342 L HA -0.124 4.216 4.340 0.000 0.000 0.207 342 L C 2.503 179.364 176.870 -0.015 0.000 1.086 342 L CA 1.625 56.455 54.840 -0.016 0.000 0.760 342 L CB -0.358 41.705 42.059 0.007 0.000 0.910 342 L HN 0.294 nan 8.230 nan 0.000 0.437 343 M N -1.000 118.596 119.600 -0.007 0.000 2.117 343 M HA -0.247 4.233 4.480 0.000 0.000 0.262 343 M C 2.308 178.606 176.300 -0.005 0.000 1.065 343 M CA 1.756 57.057 55.300 0.000 0.000 1.114 343 M CB -0.338 32.255 32.600 -0.011 0.000 1.361 343 M HN 0.271 nan 8.290 nan 0.000 0.408 344 Q N -0.079 119.706 119.800 -0.026 0.000 2.084 344 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 344 Q C 2.246 178.247 176.000 0.001 0.000 0.978 344 Q CA 1.667 57.431 55.803 -0.065 0.000 0.844 344 Q CB -0.298 28.304 28.738 -0.227 0.000 0.898 344 Q HN 0.588 nan 8.270 nan 0.000 0.426 345 A N 0.939 123.735 122.820 -0.041 0.000 1.873 345 A HA -0.164 4.156 4.320 0.000 0.000 0.215 345 A C 2.049 179.614 177.584 -0.032 0.000 1.186 345 A CA 1.125 53.044 52.037 -0.197 0.000 0.616 345 A CB -0.630 17.790 19.000 -0.968 0.000 0.823 345 A HN 0.297 nan 8.150 nan 0.000 0.442 346 I N -0.366 120.200 120.570 -0.007 0.000 2.264 346 I HA -0.237 3.933 4.170 0.000 0.000 0.248 346 I C 2.852 179.046 176.117 0.128 0.000 1.111 346 I CA 1.583 62.964 61.300 0.134 0.000 1.382 346 I CB -0.179 37.894 38.000 0.121 0.000 1.060 346 I HN 0.446 nan 8.210 nan 0.000 0.418 347 S N 0.869 116.608 115.700 0.065 0.000 2.371 347 S HA -0.154 4.317 4.470 0.000 0.000 0.224 347 S C 2.018 176.632 174.600 0.024 0.000 1.029 347 S CA 1.030 59.252 58.200 0.036 0.000 0.978 347 S CB -0.279 62.920 63.200 -0.002 0.000 0.833 347 S HN 0.329 nan 8.310 nan 0.000 0.466 348 L N 0.667 121.892 121.223 0.003 0.000 2.017 348 L HA 0.252 4.592 4.340 0.000 0.000 0.208 348 L C 0.531 177.313 176.870 -0.147 0.000 1.073 348 L CA 1.690 56.458 54.840 -0.121 0.000 0.745 348 L CB -0.730 41.189 42.059 -0.234 0.000 0.894 348 L HN 0.359 nan 8.230 nan 0.000 0.432 349 F N 0.423 120.429 119.950 0.094 0.000 2.733 349 F HA 0.259 4.787 4.527 0.000 0.000 0.344 349 F C 0.745 176.623 175.800 0.130 0.000 1.179 349 F CA -0.268 57.830 58.000 0.162 0.000 1.316 349 F CB -0.628 38.531 39.000 0.265 0.000 1.577 349 F HN -0.128 nan 8.300 nan 0.000 0.591 350 S N 3.568 119.373 115.700 0.176 0.000 2.410 350 S HA 0.152 4.622 4.470 0.000 0.000 0.304 350 S C -1.286 173.385 174.600 0.120 0.000 1.095 350 S CA -1.049 57.230 58.200 0.132 0.000 1.089 350 S CB 0.972 64.215 63.200 0.072 0.000 0.968 350 S HN 0.236 nan 8.310 nan 0.000 0.480 351 P HA -0.080 nan 4.420 nan 0.000 0.228 351 P C 0.108 177.463 177.300 0.092 0.000 1.151 351 P CA 0.846 64.029 63.100 0.138 0.000 0.770 351 P CB -0.020 31.774 31.700 0.156 0.000 0.786 352 D N -0.366 120.069 120.400 0.059 0.000 3.071 352 D HA 0.095 4.735 4.640 0.000 0.000 0.259 352 D C 0.085 176.390 176.300 0.008 0.000 1.331 352 D CA -0.394 53.619 54.000 0.021 0.000 0.861 352 D CB 0.127 40.936 40.800 0.015 0.000 1.059 352 D HN -0.014 nan 8.370 nan 0.000 0.486 353 R N 1.702 122.209 120.500 0.011 0.000 2.532 353 R HA 0.408 4.748 4.340 0.000 0.000 0.295 353 R C -2.446 173.847 176.300 -0.013 0.000 0.968 353 R CA -2.035 54.061 56.100 -0.007 0.000 0.916 353 R CB 0.938 31.233 30.300 -0.009 0.000 1.124 353 R HN 0.140 nan 8.270 nan 0.000 0.463 354 P HA 0.036 nan 4.420 nan 0.000 0.267 354 P C 0.440 177.726 177.300 -0.022 0.000 1.209 354 P CA 0.483 63.568 63.100 -0.025 0.000 0.763 354 P CB 0.583 32.265 31.700 -0.029 0.000 0.816 355 G N 1.786 110.577 108.800 -0.015 0.000 2.163 355 G HA2 -0.175 3.785 3.960 0.000 0.000 0.213 355 G HA3 -0.175 3.785 3.960 0.000 0.000 0.213 355 G C -0.131 174.770 174.900 0.002 0.000 0.991 355 G CA -0.253 44.841 45.100 -0.010 0.000 0.653 355 G HN 0.522 nan 8.290 nan 0.000 0.518 356 V N 2.105 122.030 119.914 0.018 0.000 2.461 356 V HA 0.445 4.565 4.120 0.000 0.000 0.275 356 V C 1.744 177.893 176.094 0.092 0.000 1.047 356 V CA -0.034 62.294 62.300 0.047 0.000 0.955 356 V CB 1.327 33.192 31.823 0.070 0.000 0.988 356 V HN 0.278 nan 8.190 nan 0.000 0.471 357 L N 2.836 124.101 121.223 0.070 0.000 2.130 357 L HA 0.090 4.430 4.340 0.000 0.000 0.200 357 L C 1.491 178.402 176.870 0.069 0.000 1.075 357 L CA 0.544 55.435 54.840 0.084 0.000 0.768 357 L CB -0.246 41.829 42.059 0.027 0.000 0.933 357 L HN 0.547 nan 8.230 nan 0.000 0.451 358 Q N 1.052 120.857 119.800 0.008 0.000 2.639 358 Q HA -0.036 4.304 4.340 0.000 0.000 0.301 358 Q C 1.082 177.049 176.000 -0.055 0.000 1.029 358 Q CA 0.118 55.885 55.803 -0.062 0.000 0.936 358 Q CB -0.265 28.454 28.738 -0.032 0.000 1.354 358 Q HN 0.641 nan 8.270 nan 0.000 0.417 359 H N -2.016 117.069 119.070 0.026 0.000 2.518 359 H HA -0.094 4.462 4.556 0.000 0.000 0.289 359 H C 1.888 177.241 175.328 0.042 0.000 1.051 359 H CA 1.340 57.410 56.048 0.037 0.000 1.280 359 H CB 0.078 29.856 29.762 0.027 0.000 1.380 359 H HN 0.067 nan 8.280 nan 0.000 0.566 360 R N 1.090 121.383 120.500 -0.345 0.000 2.075 360 R HA 0.007 4.347 4.340 0.000 0.000 0.226 360 R C 1.945 178.215 176.300 -0.051 0.000 1.114 360 R CA 1.317 57.314 56.100 -0.172 0.000 0.972 360 R CB -0.589 29.566 30.300 -0.242 0.000 0.869 360 R HN 0.305 nan 8.270 nan 0.000 0.437 361 V N -0.130 119.756 119.914 -0.047 0.000 2.358 361 V HA -0.171 3.949 4.120 0.000 0.000 0.246 361 V C 2.275 178.407 176.094 0.063 0.000 1.047 361 V CA 1.624 63.926 62.300 0.004 0.000 1.035 361 V CB -0.357 31.473 31.823 0.011 0.000 0.658 361 V HN 0.146 nan 8.190 nan 0.000 0.452 362 V N 0.620 120.603 119.914 0.115 0.000 2.287 362 V HA -0.327 3.793 4.120 0.000 0.000 0.248 362 V C 2.323 178.526 176.094 0.182 0.000 1.053 362 V CA 2.529 64.962 62.300 0.222 0.000 1.027 362 V CB -0.741 31.219 31.823 0.227 0.000 0.646 362 V HN 0.641 nan 8.190 nan 0.000 0.447 363 D N -0.543 119.935 120.400 0.130 0.000 2.104 363 D HA -0.246 4.394 4.640 0.000 0.000 0.194 363 D C 2.171 178.508 176.300 0.062 0.000 0.994 363 D CA 1.572 55.637 54.000 0.109 0.000 0.830 363 D CB -0.090 40.772 40.800 0.104 0.000 0.959 363 D HN 0.394 nan 8.370 nan 0.000 0.452 364 Q N -0.091 119.723 119.800 0.024 0.000 2.119 364 Q HA -0.028 4.312 4.340 0.000 0.000 0.201 364 Q C 2.140 178.080 176.000 -0.099 0.000 0.972 364 Q CA 1.183 56.969 55.803 -0.028 0.000 0.847 364 Q CB -0.388 28.327 28.738 -0.038 0.000 0.903 364 Q HN 0.427 nan 8.270 nan 0.000 0.433 365 L N 0.012 121.169 121.223 -0.110 0.000 2.046 365 L HA -0.202 4.138 4.340 0.000 0.000 0.208 365 L C 2.688 179.379 176.870 -0.298 0.000 1.077 365 L CA 1.775 56.416 54.840 -0.331 0.000 0.747 365 L CB -0.520 41.360 42.059 -0.299 0.000 0.896 365 L HN 0.410 nan 8.230 nan 0.000 0.432 366 Q N 0.237 120.066 119.800 0.049 0.000 2.096 366 Q HA -0.298 4.043 4.340 0.000 0.000 0.204 366 Q C 2.112 178.180 176.000 0.112 0.000 0.982 366 Q CA 2.077 58.011 55.803 0.219 0.000 0.850 366 Q CB -0.027 28.852 28.738 0.235 0.000 0.901 366 Q HN 0.496 nan 8.270 nan 0.000 0.422 367 E N -0.213 120.004 120.200 0.029 0.000 2.110 367 E HA -0.241 4.110 4.350 0.000 0.000 0.193 367 E C 1.978 178.546 176.600 -0.054 0.000 0.988 367 E CA 1.189 57.599 56.400 0.017 0.000 0.804 367 E CB 0.055 29.756 29.700 0.002 0.000 0.745 367 E HN 0.477 nan 8.360 nan 0.000 0.458 368 Q N -0.543 119.140 119.800 -0.196 0.000 2.079 368 Q HA -0.147 4.193 4.340 0.000 0.000 0.200 368 Q C 2.064 177.896 176.000 -0.281 0.000 0.974 368 Q CA 1.581 57.201 55.803 -0.305 0.000 0.840 368 Q CB -0.169 28.257 28.738 -0.519 0.000 0.898 368 Q HN 0.387 nan 8.270 nan 0.000 0.430 369 F N 0.526 120.392 119.950 -0.139 0.000 2.134 369 F HA -0.208 4.319 4.527 0.000 0.000 0.299 369 F C 2.492 178.293 175.800 0.002 0.000 1.097 369 F CA 0.643 58.583 58.000 -0.100 0.000 1.264 369 F CB -0.250 38.688 39.000 -0.104 0.000 1.001 369 F HN 0.097 nan 8.300 nan 0.000 0.479 370 A N 0.578 123.534 122.820 0.227 0.000 1.877 370 A HA -0.155 4.165 4.320 0.000 0.000 0.216 370 A C 2.167 179.811 177.584 0.100 0.000 1.186 370 A CA 1.530 53.732 52.037 0.275 0.000 0.620 370 A CB -1.055 18.131 19.000 0.310 0.000 0.822 370 A HN 0.391 nan 8.150 nan 0.000 0.443 371 I N -0.423 120.144 120.570 -0.005 0.000 2.226 371 I HA -0.231 3.939 4.170 0.000 0.000 0.245 371 I C 2.530 178.593 176.117 -0.090 0.000 1.100 371 I CA 1.759 62.995 61.300 -0.108 0.000 1.374 371 I CB -0.620 37.328 38.000 -0.087 0.000 1.057 371 I HN 0.263 nan 8.210 nan 0.000 0.413 372 T N 1.209 115.751 114.554 -0.020 0.000 2.788 372 T HA -0.173 4.177 4.350 0.000 0.000 0.268 372 T C 1.824 176.568 174.700 0.075 0.000 1.044 372 T CA 1.272 63.389 62.100 0.028 0.000 1.139 372 T CB -0.274 68.629 68.868 0.058 0.000 0.867 372 T HN 0.198 nan 8.240 nan 0.000 0.454 373 L N 1.488 122.767 121.223 0.093 0.000 2.027 373 L HA 0.079 4.419 4.340 0.000 0.000 0.206 373 L C 2.330 179.252 176.870 0.087 0.000 1.074 373 L CA 1.893 56.819 54.840 0.143 0.000 0.745 373 L CB -0.599 41.611 42.059 0.252 0.000 0.898 373 L HN 0.061 nan 8.230 nan 0.000 0.433 374 K N -0.945 119.314 120.400 -0.236 0.000 2.063 374 K HA -0.165 4.155 4.320 0.000 0.000 0.208 374 K C 2.004 178.485 176.600 -0.199 0.000 1.048 374 K CA 1.807 57.759 56.287 -0.558 0.000 0.928 374 K CB -0.134 31.639 32.500 -1.212 0.000 0.713 374 K HN 0.428 nan 8.250 nan 0.000 0.442 375 S N -0.084 115.542 115.700 -0.122 0.000 2.368 375 S HA -0.148 4.322 4.470 0.000 0.000 0.224 375 S C 1.567 176.169 174.600 0.005 0.000 1.029 375 S CA 1.086 59.254 58.200 -0.055 0.000 0.988 375 S CB -0.471 62.707 63.200 -0.037 0.000 0.838 375 S HN 0.447 nan 8.310 nan 0.000 0.462 376 Y N 2.253 122.530 120.300 -0.039 0.000 2.128 376 Y HA -0.158 4.393 4.550 0.001 0.000 0.284 376 Y C 1.891 177.778 175.900 -0.022 0.000 1.154 376 Y CA 1.354 59.449 58.100 -0.009 0.000 1.149 376 Y CB -0.431 38.040 38.460 0.017 0.000 0.976 376 Y HN 0.169 nan 8.280 nan 0.000 0.505 377 I N 0.144 120.809 120.570 0.159 0.000 2.226 377 I HA -0.292 3.878 4.170 0.000 0.000 0.245 377 I C 2.334 178.421 176.117 -0.050 0.000 1.100 377 I CA 1.741 63.075 61.300 0.058 0.000 1.374 377 I CB -0.434 37.638 38.000 0.120 0.000 1.057 377 I HN 0.326 nan 8.210 nan 0.000 0.413 378 E N 0.054 120.225 120.200 -0.049 0.000 2.077 378 E HA -0.232 4.118 4.350 0.000 0.000 0.193 378 E C 2.307 178.856 176.600 -0.086 0.000 0.989 378 E CA 1.667 58.030 56.400 -0.061 0.000 0.800 378 E CB -0.120 29.542 29.700 -0.063 0.000 0.746 378 E HN 0.551 nan 8.360 nan 0.000 0.452 379 C N 1.084 120.310 119.300 -0.125 0.000 2.446 379 C HA 0.015 4.475 4.460 0.000 0.000 0.279 379 C C 1.640 176.523 174.990 -0.178 0.000 1.366 379 C CA 0.260 59.193 59.018 -0.142 0.000 1.763 379 C CB -0.689 26.961 27.740 -0.150 0.000 1.929 379 C HN 0.402 nan 8.230 nan 0.000 0.509 380 N N 0.167 118.710 118.700 -0.261 0.000 2.159 380 N HA 0.091 4.831 4.740 0.000 0.000 0.217 380 N C -0.103 175.337 175.510 -0.116 0.000 1.223 380 N CA 0.108 53.023 53.050 -0.225 0.000 0.896 380 N CB 0.322 38.564 38.487 -0.409 0.000 1.064 380 N HN 0.575 nan 8.380 nan 0.000 0.518 381 R N 1.259 121.702 120.500 -0.095 0.000 2.639 381 R HA 0.246 4.586 4.340 0.000 0.000 0.273 381 R C -2.042 174.301 176.300 0.073 0.000 1.732 381 R CA -0.961 55.126 56.100 -0.022 0.000 1.586 381 R CB 1.515 31.708 30.300 -0.178 0.000 1.263 381 R HN -0.024 nan 8.270 nan 0.000 0.615 382 P HA -0.054 nan 4.420 nan 0.000 0.240 382 P C -0.276 177.046 177.300 0.036 0.000 1.190 382 P CA 0.321 63.441 63.100 0.033 0.000 0.781 382 P CB 0.556 32.261 31.700 0.009 0.000 0.931 383 Q N 1.098 120.957 119.800 0.098 0.000 2.349 383 Q HA 0.050 4.390 4.340 0.000 0.000 0.287 383 Q C -1.521 174.403 176.000 -0.127 0.000 1.044 383 Q CA -0.798 54.990 55.803 -0.025 0.000 0.918 383 Q CB -0.622 28.060 28.738 -0.094 0.000 1.242 383 Q HN 0.082 nan 8.270 nan 0.000 0.405 384 P HA -0.207 nan 4.420 nan 0.000 0.219 384 P C 0.308 177.503 177.300 -0.174 0.000 1.146 384 P CA 1.584 64.605 63.100 -0.132 0.000 0.808 384 P CB 0.221 31.867 31.700 -0.090 0.000 0.779 385 A N -1.167 121.479 122.820 -0.291 0.000 2.066 385 A HA -0.158 4.162 4.320 0.000 0.000 0.218 385 A C 1.318 178.721 177.584 -0.302 0.000 1.157 385 A CA 1.193 53.037 52.037 -0.321 0.000 0.670 385 A CB -1.419 17.328 19.000 -0.421 0.000 0.804 385 A HN 0.351 nan 8.150 nan 0.000 0.453 386 H N -0.991 118.064 119.070 -0.025 0.000 2.517 386 H HA 0.227 4.783 4.556 0.000 0.000 0.282 386 H C 0.277 175.564 175.328 -0.068 0.000 1.023 386 H CA -0.555 55.478 56.048 -0.026 0.000 1.169 386 H CB 0.181 29.928 29.762 -0.025 0.000 1.454 386 H HN 0.289 nan 8.280 nan 0.000 0.556 387 R N 0.452 120.891 120.500 -0.102 0.000 2.590 387 R HA 0.040 4.380 4.340 0.000 0.000 0.274 387 R C -0.240 175.915 176.300 -0.242 0.000 1.061 387 R CA 0.194 56.064 56.100 -0.383 0.000 1.081 387 R CB 0.120 29.993 30.300 -0.712 0.000 0.984 387 R HN 0.387 nan 8.270 nan 0.000 0.448 388 F N -0.553 119.447 119.950 0.083 0.000 2.914 388 F HA -0.310 4.217 4.527 0.001 0.000 0.304 388 F C 1.266 177.116 175.800 0.082 0.000 0.712 388 F CA -0.023 58.027 58.000 0.083 0.000 1.211 388 F CB -1.300 37.730 39.000 0.050 0.000 1.515 388 F HN 0.483 nan 8.300 nan 0.000 0.350 389 L N 0.546 121.894 121.223 0.208 0.000 2.012 389 L HA -0.161 4.179 4.340 0.000 0.000 0.210 389 L C 2.287 179.241 176.870 0.140 0.000 1.073 389 L CA 2.386 57.318 54.840 0.154 0.000 0.748 389 L CB -0.840 41.294 42.059 0.126 0.000 0.891 389 L HN 0.275 nan 8.230 nan 0.000 0.431 390 F N -0.276 119.716 119.950 0.069 0.000 2.120 390 F HA -0.254 4.273 4.527 0.000 0.000 0.300 390 F C 2.042 177.882 175.800 0.068 0.000 1.095 390 F CA 1.951 59.986 58.000 0.058 0.000 1.249 390 F CB -0.426 38.611 39.000 0.062 0.000 0.995 390 F HN 0.093 nan 8.300 nan 0.000 0.480 391 L N -0.100 121.087 121.223 -0.061 0.000 2.109 391 L HA -0.183 4.157 4.340 0.000 0.000 0.207 391 L C 2.467 179.255 176.870 -0.137 0.000 1.086 391 L CA 1.328 56.073 54.840 -0.157 0.000 0.760 391 L CB -0.662 41.430 42.059 0.055 0.000 0.910 391 L HN 0.062 nan 8.230 nan 0.000 0.437 392 K N 0.333 120.711 120.400 -0.037 0.000 2.057 392 K HA -0.152 4.168 4.320 0.000 0.000 0.207 392 K C 2.054 178.605 176.600 -0.082 0.000 1.049 392 K CA 1.332 57.600 56.287 -0.032 0.000 0.931 392 K CB -0.184 32.328 32.500 0.019 0.000 0.714 392 K HN 0.249 nan 8.250 nan 0.000 0.440 393 I N 0.749 121.245 120.570 -0.124 0.000 2.226 393 I HA -0.278 3.892 4.170 0.000 0.000 0.245 393 I C 2.312 178.334 176.117 -0.157 0.000 1.100 393 I CA 0.914 62.130 61.300 -0.140 0.000 1.374 393 I CB -0.177 37.740 38.000 -0.138 0.000 1.057 393 I HN 0.182 nan 8.210 nan 0.000 0.413 394 M N 0.330 119.759 119.600 -0.285 0.000 2.175 394 M HA -0.124 4.356 4.480 0.000 0.000 0.264 394 M C 2.604 178.837 176.300 -0.111 0.000 1.063 394 M CA 1.791 56.946 55.300 -0.241 0.000 1.119 394 M CB -1.438 30.926 32.600 -0.392 0.000 1.377 394 M HN 0.281 nan 8.290 nan 0.000 0.415 395 A N 0.056 122.818 122.820 -0.097 0.000 1.933 395 A HA -0.138 4.182 4.320 0.000 0.000 0.218 395 A C 2.214 179.809 177.584 0.017 0.000 1.175 395 A CA 1.343 53.359 52.037 -0.035 0.000 0.628 395 A CB -0.433 18.548 19.000 -0.033 0.000 0.814 395 A HN 0.358 nan 8.150 nan 0.000 0.444 396 M N -0.502 119.113 119.600 0.026 0.000 2.132 396 M HA -0.030 4.450 4.480 0.000 0.000 0.263 396 M C 2.136 178.566 176.300 0.216 0.000 1.065 396 M CA 1.217 56.601 55.300 0.139 0.000 1.122 396 M CB -1.294 31.338 32.600 0.053 0.000 1.365 396 M HN 0.401 nan 8.290 nan 0.000 0.411 397 L N -0.746 120.536 121.223 0.098 0.000 2.093 397 L HA -0.191 4.149 4.340 0.000 0.000 0.208 397 L C 2.402 179.292 176.870 0.034 0.000 1.085 397 L CA 1.153 56.034 54.840 0.069 0.000 0.755 397 L CB -0.912 41.163 42.059 0.026 0.000 0.904 397 L HN 0.300 nan 8.230 nan 0.000 0.435 398 T N -1.073 113.496 114.554 0.025 0.000 2.746 398 T HA -0.210 4.140 4.350 0.000 0.000 0.267 398 T C 1.763 176.472 174.700 0.015 0.000 1.039 398 T CA 1.521 63.629 62.100 0.013 0.000 1.142 398 T CB -0.083 68.790 68.868 0.007 0.000 0.866 398 T HN 0.232 nan 8.240 nan 0.000 0.444 399 E N 1.093 121.319 120.200 0.043 0.000 2.077 399 E HA -0.085 4.265 4.350 0.000 0.000 0.193 399 E C 1.964 178.538 176.600 -0.043 0.000 0.989 399 E CA 0.728 57.156 56.400 0.047 0.000 0.800 399 E CB -0.593 29.190 29.700 0.139 0.000 0.746 399 E HN 0.325 nan 8.360 nan 0.000 0.452 400 L N 0.817 121.969 121.223 -0.118 0.000 2.083 400 L HA -0.041 4.299 4.340 0.000 0.000 0.209 400 L C 2.419 179.196 176.870 -0.156 0.000 1.083 400 L CA 1.841 56.461 54.840 -0.367 0.000 0.752 400 L CB -0.513 41.282 42.059 -0.441 0.000 0.899 400 L HN 0.099 nan 8.230 nan 0.000 0.433 401 R N -1.288 119.169 120.500 -0.072 0.000 2.081 401 R HA -0.159 4.181 4.340 0.000 0.000 0.235 401 R C 2.478 178.751 176.300 -0.045 0.000 1.131 401 R CA 1.498 57.575 56.100 -0.039 0.000 0.960 401 R CB -0.362 29.927 30.300 -0.018 0.000 0.856 401 R HN 0.498 nan 8.270 nan 0.000 0.436 402 S N 0.349 116.027 115.700 -0.037 0.000 2.368 402 S HA -0.087 4.383 4.470 0.000 0.000 0.225 402 S C 1.965 176.550 174.600 -0.025 0.000 1.030 402 S CA 1.158 59.344 58.200 -0.022 0.000 0.999 402 S CB -0.166 63.033 63.200 -0.002 0.000 0.844 402 S HN 0.364 nan 8.310 nan 0.000 0.459 403 I N 2.051 122.592 120.570 -0.048 0.000 2.286 403 I HA -0.174 3.996 4.170 0.000 0.000 0.248 403 I C 2.541 178.576 176.117 -0.137 0.000 1.115 403 I CA 1.259 62.534 61.300 -0.042 0.000 1.392 403 I CB -0.506 37.400 38.000 -0.156 0.000 1.065 403 I HN 0.391 nan 8.210 nan 0.000 0.418 404 N N 1.594 120.180 118.700 -0.189 0.000 2.084 404 N HA -0.175 4.565 4.740 0.000 0.000 0.190 404 N C 1.843 177.172 175.510 -0.302 0.000 1.030 404 N CA 2.052 54.852 53.050 -0.417 0.000 0.849 404 N CB -0.172 38.249 38.487 -0.110 0.000 1.012 404 N HN 0.319 nan 8.380 nan 0.000 0.423 405 A N 0.466 123.207 122.820 -0.132 0.000 1.902 405 A HA -0.141 4.180 4.320 0.000 0.000 0.217 405 A C 2.146 179.702 177.584 -0.047 0.000 1.181 405 A CA 1.298 53.290 52.037 -0.075 0.000 0.623 405 A CB -0.573 18.402 19.000 -0.042 0.000 0.818 405 A HN 0.374 nan 8.150 nan 0.000 0.443 406 Q N -0.485 119.307 119.800 -0.014 0.000 2.079 406 Q HA -0.141 4.199 4.340 0.000 0.000 0.200 406 Q C 1.877 177.865 176.000 -0.020 0.000 0.974 406 Q CA 1.593 57.400 55.803 0.006 0.000 0.840 406 Q CB -0.577 28.189 28.738 0.047 0.000 0.898 406 Q HN 0.856 nan 8.270 nan 0.000 0.430 407 H N -0.500 118.455 119.070 -0.191 0.000 2.462 407 H HA -0.001 4.555 4.556 0.000 0.000 0.292 407 H C 1.786 177.034 175.328 -0.133 0.000 1.049 407 H CA 1.275 57.207 56.048 -0.194 0.000 1.334 407 H CB 0.427 29.973 29.762 -0.360 0.000 1.404 407 H HN 0.213 nan 8.280 nan 0.000 0.544 408 T N 1.015 115.559 114.554 -0.016 0.000 2.737 408 T HA -0.122 4.228 4.350 0.000 0.000 0.265 408 T C 2.078 176.826 174.700 0.080 0.000 1.038 408 T CA 0.881 63.062 62.100 0.136 0.000 1.144 408 T CB -0.008 68.932 68.868 0.120 0.000 0.866 408 T HN 0.295 nan 8.240 nan 0.000 0.434 409 Q N 0.766 120.581 119.800 0.025 0.000 2.124 409 Q HA -0.028 4.312 4.340 0.000 0.000 0.202 409 Q C 2.355 178.353 176.000 -0.005 0.000 0.977 409 Q CA 1.212 57.021 55.803 0.010 0.000 0.850 409 Q CB -0.373 28.363 28.738 -0.004 0.000 0.901 409 Q HN 0.483 nan 8.270 nan 0.000 0.429 410 R N 0.454 120.937 120.500 -0.028 0.000 2.075 410 R HA -0.074 4.267 4.340 0.000 0.000 0.232 410 R C 2.368 178.666 176.300 -0.005 0.000 1.126 410 R CA 0.914 56.989 56.100 -0.043 0.000 0.963 410 R CB -0.315 29.914 30.300 -0.119 0.000 0.858 410 R HN 0.279 nan 8.270 nan 0.000 0.435 411 L N 0.822 122.050 121.223 0.009 0.000 2.046 411 L HA -0.142 4.198 4.340 0.000 0.000 0.208 411 L C 2.115 178.994 176.870 0.014 0.000 1.077 411 L CA 1.323 56.183 54.840 0.034 0.000 0.747 411 L CB -0.189 41.827 42.059 -0.070 0.000 0.896 411 L HN 0.274 nan 8.230 nan 0.000 0.432 412 L N -0.508 120.696 121.223 -0.032 0.000 2.083 412 L HA -0.206 4.134 4.340 0.000 0.000 0.209 412 L C 2.856 179.730 176.870 0.007 0.000 1.083 412 L CA 1.256 56.077 54.840 -0.031 0.000 0.752 412 L CB -0.550 41.508 42.059 -0.002 0.000 0.899 412 L HN 0.269 nan 8.230 nan 0.000 0.433 413 R N 0.034 120.545 120.500 0.019 0.000 2.081 413 R HA -0.110 4.230 4.340 0.000 0.000 0.235 413 R C 2.266 178.595 176.300 0.047 0.000 1.131 413 R CA 1.293 57.409 56.100 0.026 0.000 0.960 413 R CB -0.301 30.010 30.300 0.019 0.000 0.856 413 R HN 0.352 nan 8.270 nan 0.000 0.436 414 I N 0.501 121.115 120.570 0.074 0.000 2.315 414 I HA -0.254 3.917 4.170 0.000 0.000 0.248 414 I C 2.600 178.810 176.117 0.154 0.000 1.117 414 I CA 1.025 62.382 61.300 0.094 0.000 1.404 414 I CB -0.197 37.842 38.000 0.066 0.000 1.071 414 I HN 0.127 nan 8.210 nan 0.000 0.419 415 Q N 1.174 121.105 119.800 0.219 0.000 2.124 415 Q HA -0.272 4.068 4.340 0.000 0.000 0.202 415 Q C 1.838 177.847 176.000 0.015 0.000 0.977 415 Q CA 1.898 57.774 55.803 0.121 0.000 0.850 415 Q CB -0.337 28.345 28.738 -0.094 0.000 0.901 415 Q HN 0.423 nan 8.270 nan 0.000 0.429 416 D N -0.598 119.808 120.400 0.009 0.000 2.144 416 D HA -0.131 4.509 4.640 0.000 0.000 0.199 416 D C 1.711 178.006 176.300 -0.008 0.000 0.984 416 D CA 1.327 55.322 54.000 -0.008 0.000 0.834 416 D CB 0.084 40.884 40.800 -0.001 0.000 0.955 416 D HN 0.456 nan 8.370 nan 0.000 0.465 417 I N -1.165 119.409 120.570 0.007 0.000 2.494 417 I HA -0.077 4.093 4.170 0.000 0.000 0.250 417 I C 1.096 177.195 176.117 -0.030 0.000 1.112 417 I CA 0.489 61.791 61.300 0.003 0.000 1.438 417 I CB 0.197 38.218 38.000 0.036 0.000 1.111 417 I HN 0.029 nan 8.210 nan 0.000 0.431 418 H N 2.868 121.823 119.070 -0.193 0.000 2.761 418 H HA 0.280 4.836 4.556 0.000 0.000 0.263 418 H C -2.677 172.606 175.328 -0.076 0.000 1.292 418 H CA -2.026 53.844 56.048 -0.295 0.000 1.540 418 H CB 1.168 30.402 29.762 -0.881 0.000 1.569 418 H HN -0.110 nan 8.280 nan 0.000 0.510 419 P HA -0.046 nan 4.420 nan 0.000 0.264 419 P C -0.005 177.334 177.300 0.066 0.000 1.183 419 P CA 0.340 63.400 63.100 -0.067 0.000 0.763 419 P CB 0.335 31.949 31.700 -0.143 0.000 0.807 420 F N -0.411 119.499 119.950 -0.068 0.000 2.960 420 F HA 0.427 4.954 4.527 0.000 0.000 0.403 420 F C 0.333 176.129 175.800 -0.006 0.000 0.955 420 F CA -0.506 57.488 58.000 -0.011 0.000 1.010 420 F CB -0.568 38.460 39.000 0.047 0.000 1.255 420 F HN 0.271 nan 8.300 nan 0.000 0.559 421 A N 3.181 125.334 122.820 -1.111 0.000 2.548 421 A HA 0.442 4.762 4.320 0.000 0.000 0.247 421 A C 0.863 178.295 177.584 -0.253 0.000 1.067 421 A CA 0.633 52.224 52.037 -0.744 0.000 0.757 421 A CB -0.507 18.052 19.000 -0.735 0.000 0.996 421 A HN 0.547 nan 8.150 nan 0.000 0.504 422 T N 1.277 115.781 114.554 -0.082 0.000 2.766 422 T HA 0.322 4.672 4.350 0.000 0.000 0.295 422 T C -1.772 172.933 174.700 0.009 0.000 1.024 422 T CA -0.973 61.131 62.100 0.007 0.000 1.018 422 T CB 0.277 69.195 68.868 0.083 0.000 1.002 422 T HN 0.332 nan 8.240 nan 0.000 0.532 423 P HA -0.073 nan 4.420 nan 0.000 0.216 423 P C 1.694 179.018 177.300 0.040 0.000 1.153 423 P CA 0.402 63.514 63.100 0.021 0.000 0.858 423 P CB -0.073 31.641 31.700 0.024 0.000 0.789 424 L N -1.434 119.832 121.223 0.072 0.000 2.046 424 L HA -0.109 4.231 4.340 0.000 0.000 0.208 424 L C 2.243 179.175 176.870 0.104 0.000 1.077 424 L CA 1.940 56.830 54.840 0.083 0.000 0.747 424 L CB -1.185 40.949 42.059 0.125 0.000 0.896 424 L HN -0.090 nan 8.230 nan 0.000 0.432 425 M N -1.423 118.288 119.600 0.185 0.000 2.159 425 M HA -0.232 4.248 4.480 0.000 0.000 0.263 425 M C 2.259 178.715 176.300 0.258 0.000 1.063 425 M CA 1.659 57.143 55.300 0.307 0.000 1.110 425 M CB -0.391 32.372 32.600 0.273 0.000 1.374 425 M HN 0.336 nan 8.290 nan 0.000 0.411 426 Q N -0.024 119.828 119.800 0.087 0.000 2.061 426 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 426 Q C 2.113 178.152 176.000 0.065 0.000 0.984 426 Q CA 1.142 56.972 55.803 0.045 0.000 0.846 426 Q CB -0.116 28.612 28.738 -0.016 0.000 0.902 426 Q HN 0.398 nan 8.270 nan 0.000 0.421 427 E N 0.763 120.982 120.200 0.032 0.000 2.038 427 E HA -0.169 4.181 4.350 0.000 0.000 0.195 427 E C 2.083 178.657 176.600 -0.042 0.000 1.000 427 E CA 1.035 57.431 56.400 -0.006 0.000 0.803 427 E CB -0.251 29.438 29.700 -0.019 0.000 0.750 427 E HN 0.358 nan 8.360 nan 0.000 0.448 428 L N -0.584 120.586 121.223 -0.087 0.000 2.131 428 L HA -0.141 4.200 4.340 0.000 0.000 0.210 428 L C 2.047 178.724 176.870 -0.321 0.000 1.092 428 L CA 0.838 55.516 54.840 -0.269 0.000 0.759 428 L CB -0.268 41.481 42.059 -0.515 0.000 0.903 428 L HN 0.050 nan 8.230 nan 0.000 0.435 429 F N -0.601 119.281 119.950 -0.113 0.000 2.765 429 F HA 0.232 4.759 4.527 0.000 0.000 0.302 429 F C 1.729 177.489 175.800 -0.066 0.000 1.111 429 F CA 0.570 58.522 58.000 -0.080 0.000 1.359 429 F CB 0.203 39.168 39.000 -0.059 0.000 1.097 429 F HN 0.126 nan 8.300 nan 0.000 0.577 430 G N 1.096 109.930 108.800 0.058 0.000 2.143 430 G HA2 -0.299 3.661 3.960 0.000 0.000 0.249 430 G HA3 -0.299 3.661 3.960 0.000 0.000 0.249 430 G C 0.282 175.198 174.900 0.027 0.000 0.981 430 G CA -0.237 44.878 45.100 0.024 0.000 0.665 430 G HN 0.286 nan 8.290 nan 0.000 0.528 431 I N 2.096 122.688 120.570 0.037 0.000 2.452 431 I HA 0.171 4.342 4.170 0.000 0.000 0.287 431 I C 2.062 178.175 176.117 -0.007 0.000 1.079 431 I CA 0.541 61.844 61.300 0.005 0.000 1.387 431 I CB 1.082 39.070 38.000 -0.019 0.000 1.404 431 I HN 0.299 nan 8.210 nan 0.000 0.522 432 T N 1.370 115.918 114.554 -0.011 0.000 2.985 432 T HA 0.076 4.426 4.350 0.000 0.000 0.266 432 T C 1.476 176.166 174.700 -0.017 0.000 1.076 432 T CA 0.680 62.772 62.100 -0.013 0.000 1.135 432 T CB 0.246 69.107 68.868 -0.012 0.000 0.890 432 T HN 0.973 nan 8.240 nan 0.000 0.480 433 G N 0.217 109.004 108.800 -0.022 0.000 2.195 433 G HA2 -0.195 3.765 3.960 0.000 0.000 0.224 433 G HA3 -0.195 3.765 3.960 0.000 0.000 0.224 433 G C 0.285 175.171 174.900 -0.023 0.000 0.990 433 G CA 0.134 45.219 45.100 -0.025 0.000 0.639 433 G HN 0.756 nan 8.290 nan 0.000 0.514 434 S N 0.000 115.688 115.700 -0.020 0.000 2.498 434 S HA 0.000 4.470 4.470 0.000 0.000 0.327 434 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 434 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 434 S HN 0.000 nan 8.310 nan 0.000 0.517