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 3dj5_1_A DATA FIRST_RESID 141 DATA SEQUENCE WTLEDFDIGR PLGKGKFGNV YLARERQSKF ILALKVLFKT QLEKAGVEHQ DATA SEQUENCE LRREVEIQSH LRHPNILRLY GYFHDATRVY LILEYAPLGT VYRELQKLSR DATA SEQUENCE FDEQRTATYI TELANALSYC HSKRVIHRDI KPENLLLGSN GELKIADFGW DATA SEQUENCE XXXXXXXXXT TLCGTLDYLP PEMIEGRMHD EKVDLWSLGV LCYEFLVGMP DATA SEQUENCE PFEAHTYQET YRRISRVEFT FPDFVTEGAR DLISRLLKHN ASQRLTLAEV DATA SEQUENCE LEHPWIKANS S 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 141 W HA 0.000 nan 4.660 nan 0.000 0.303 141 W C 0.000 176.039 176.519 -0.800 0.000 1.175 141 W CA 0.000 57.078 57.345 -0.446 0.000 1.226 141 W CB 0.000 29.263 29.460 -0.328 0.000 1.126 142 T N -0.940 113.295 114.554 -0.531 0.000 2.901 142 T HA 0.402 4.753 4.350 0.001 0.000 0.293 142 T C 0.221 174.687 174.700 -0.390 0.000 1.084 142 T CA -0.975 60.805 62.100 -0.534 0.000 1.008 142 T CB 1.799 70.544 68.868 -0.205 0.000 1.170 142 T HN 0.627 nan 8.240 nan 0.000 0.509 143 L N 0.353 121.523 121.223 -0.088 0.000 2.081 143 L HA -0.124 4.216 4.340 0.001 0.000 0.212 143 L C 2.125 179.057 176.870 0.103 0.000 1.080 143 L CA 1.932 56.818 54.840 0.076 0.000 0.754 143 L CB -0.447 41.610 42.059 -0.005 0.000 0.893 143 L HN 0.796 nan 8.230 nan 0.000 0.433 144 E N -0.275 119.927 120.200 0.002 0.000 2.409 144 E HA -0.162 4.188 4.350 0.001 0.000 0.198 144 E C 1.415 177.967 176.600 -0.080 0.000 1.024 144 E CA 0.570 56.957 56.400 -0.021 0.000 0.861 144 E CB -0.176 29.502 29.700 -0.036 0.000 0.788 144 E HN 0.450 nan 8.360 nan 0.000 0.521 145 D N -0.622 119.671 120.400 -0.179 0.000 2.363 145 D HA -0.015 4.625 4.640 0.001 0.000 0.220 145 D C -0.383 175.537 176.300 -0.633 0.000 0.994 145 D CA 0.547 54.296 54.000 -0.418 0.000 0.890 145 D CB 0.161 40.639 40.800 -0.537 0.000 0.906 145 D HN 0.135 nan 8.370 nan 0.000 0.530 146 F N 0.824 120.758 119.950 -0.027 0.000 2.551 146 F HA 0.268 4.795 4.527 0.001 0.000 0.316 146 F C 0.343 176.128 175.800 -0.025 0.000 1.089 146 F CA -1.202 56.781 58.000 -0.028 0.000 0.915 146 F CB 1.561 40.547 39.000 -0.022 0.000 1.186 146 F HN -0.380 nan 8.300 nan 0.000 0.456 147 D N 3.551 124.040 120.400 0.149 0.000 2.249 147 D HA 0.376 5.017 4.640 0.001 0.000 0.246 147 D C -0.225 176.119 176.300 0.072 0.000 1.114 147 D CA 0.066 54.112 54.000 0.077 0.000 0.854 147 D CB 1.923 42.744 40.800 0.036 0.000 1.132 147 D HN 0.318 nan 8.370 nan 0.000 0.461 148 I N 1.818 122.404 120.570 0.026 0.000 2.331 148 I HA 0.324 4.494 4.170 0.001 0.000 0.292 148 I C 1.240 177.343 176.117 -0.024 0.000 0.998 148 I CA -0.253 61.033 61.300 -0.023 0.000 1.267 148 I CB 1.700 39.621 38.000 -0.131 0.000 1.386 148 I HN 0.310 nan 8.210 nan 0.000 0.476 149 G N 5.572 114.381 108.800 0.016 0.000 3.019 149 G HA2 0.411 4.371 3.960 0.001 0.000 0.152 149 G HA3 0.411 4.371 3.960 0.001 0.000 0.152 149 G C -0.312 174.654 174.900 0.110 0.000 1.320 149 G CA -0.808 44.311 45.100 0.032 0.000 1.013 149 G HN 0.678 nan 8.290 nan 0.000 0.593 150 R N 0.748 121.303 120.500 0.091 0.000 2.643 150 R HA 0.296 4.637 4.340 0.001 0.000 0.270 150 R C -2.475 173.930 176.300 0.175 0.000 1.061 150 R CA -0.929 55.246 56.100 0.126 0.000 1.107 150 R CB 0.389 30.727 30.300 0.062 0.000 0.999 150 R HN 0.180 nan 8.270 nan 0.000 0.460 151 P HA 0.046 nan 4.420 nan 0.000 0.271 151 P C -0.716 176.560 177.300 -0.041 0.000 1.216 151 P CA 0.021 63.096 63.100 -0.042 0.000 0.776 151 P CB 0.735 32.402 31.700 -0.055 0.000 0.881 152 L N 1.742 122.909 121.223 -0.094 0.000 2.329 152 L HA 0.542 4.883 4.340 0.001 0.000 0.279 152 L C 1.420 178.308 176.870 0.031 0.000 1.014 152 L CA -0.281 54.555 54.840 -0.006 0.000 0.814 152 L CB 1.364 43.427 42.059 0.006 0.000 1.257 152 L HN 0.733 nan 8.230 nan 0.000 0.424 153 G N 1.742 110.602 108.800 0.099 0.000 2.159 153 G HA2 -0.341 3.619 3.960 0.001 0.000 0.256 153 G HA3 -0.341 3.619 3.960 0.001 0.000 0.256 153 G C 0.628 175.610 174.900 0.137 0.000 0.977 153 G CA 0.473 45.701 45.100 0.213 0.000 0.652 153 G HN 0.764 nan 8.290 nan 0.000 0.531 154 K N -1.721 118.719 120.400 0.065 0.000 3.035 154 K HA -0.159 4.162 4.320 0.001 0.000 0.262 154 K C 1.691 178.295 176.600 0.006 0.000 1.024 154 K CA 1.708 58.014 56.287 0.031 0.000 0.748 154 K CB -1.423 31.098 32.500 0.036 0.000 1.247 154 K HN 2.302 nan 8.250 nan 0.000 0.482 155 G N -0.481 108.319 108.800 0.000 0.000 2.212 155 G HA2 -0.369 3.591 3.960 0.001 0.000 0.266 155 G HA3 -0.369 3.591 3.960 0.001 0.000 0.266 155 G C 0.781 175.651 174.900 -0.049 0.000 0.978 155 G CA 0.611 45.697 45.100 -0.024 0.000 0.632 155 G HN 0.350 nan 8.290 nan 0.000 0.537 156 K N -0.512 119.845 120.400 -0.072 0.000 2.280 156 K HA 0.080 4.400 4.320 0.001 0.000 0.202 156 K C 1.288 177.633 176.600 -0.424 0.000 1.047 156 K CA 1.061 57.189 56.287 -0.265 0.000 0.942 156 K CB -0.186 32.093 32.500 -0.368 0.000 0.739 156 K HN 0.543 nan 8.250 nan 0.000 0.457 157 F N 0.117 120.029 119.950 -0.064 0.000 2.668 157 F HA 0.240 4.767 4.527 0.001 0.000 0.301 157 F C 1.285 177.039 175.800 -0.078 0.000 1.106 157 F CA 0.064 58.031 58.000 -0.056 0.000 1.289 157 F CB 0.512 39.487 39.000 -0.041 0.000 1.006 157 F HN 0.112 nan 8.300 nan 0.000 0.535 158 G N 0.867 109.682 108.800 0.025 0.000 2.542 158 G HA2 -0.260 3.700 3.960 0.001 0.000 0.235 158 G HA3 -0.260 3.700 3.960 0.001 0.000 0.235 158 G C -0.312 174.537 174.900 -0.085 0.000 1.286 158 G CA -0.799 44.278 45.100 -0.037 0.000 0.904 158 G HN 0.225 nan 8.290 nan 0.000 0.577 159 N N 0.840 119.451 118.700 -0.148 0.000 2.508 159 N HA 0.372 5.113 4.740 0.001 0.000 0.253 159 N C -0.400 174.921 175.510 -0.314 0.000 1.145 159 N CA 0.166 53.076 53.050 -0.233 0.000 0.973 159 N CB 1.010 39.422 38.487 -0.124 0.000 1.305 159 N HN 0.474 nan 8.380 nan 0.000 0.506 160 V N 3.168 122.804 119.914 -0.463 0.000 2.604 160 V HA 0.466 4.586 4.120 0.001 0.000 0.305 160 V C -0.900 174.857 176.094 -0.562 0.000 1.043 160 V CA -0.729 61.372 62.300 -0.331 0.000 0.888 160 V CB 1.171 32.911 31.823 -0.138 0.000 0.995 160 V HN 0.374 nan 8.190 nan 0.000 0.429 161 Y N 2.835 123.129 120.300 -0.010 0.000 2.477 161 Y HA 0.599 5.149 4.550 0.001 0.000 0.347 161 Y C -0.197 175.670 175.900 -0.054 0.000 0.981 161 Y CA -1.055 57.035 58.100 -0.017 0.000 1.033 161 Y CB 1.865 40.323 38.460 -0.004 0.000 1.245 161 Y HN 0.535 nan 8.280 nan 0.000 0.455 162 L N 2.989 124.246 121.223 0.057 0.000 2.499 162 L HA 0.538 4.878 4.340 0.001 0.000 0.273 162 L C -0.139 176.708 176.870 -0.038 0.000 1.195 162 L CA 0.508 55.285 54.840 -0.105 0.000 0.882 162 L CB -0.338 41.598 42.059 -0.206 0.000 1.133 162 L HN 0.771 nan 8.230 nan 0.000 0.483 163 A N 6.068 128.844 122.820 -0.074 0.000 2.566 163 A HA 0.843 5.164 4.320 0.001 0.000 0.292 163 A C -0.961 176.623 177.584 -0.001 0.000 1.112 163 A CA -0.815 51.219 52.037 -0.004 0.000 0.707 163 A CB 1.346 20.355 19.000 0.014 0.000 1.302 163 A HN 0.697 nan 8.150 nan 0.000 0.409 164 R N 1.070 121.617 120.500 0.077 0.000 2.532 164 R HA 0.324 4.664 4.340 0.001 0.000 0.297 164 R C -1.086 175.303 176.300 0.148 0.000 0.984 164 R CA -0.480 55.662 56.100 0.070 0.000 0.884 164 R CB 1.458 31.764 30.300 0.011 0.000 1.182 164 R HN 0.796 nan 8.270 nan 0.000 0.442 165 E N 3.972 124.251 120.200 0.132 0.000 2.351 165 E HA -0.003 4.348 4.350 0.001 0.000 0.266 165 E C 0.352 176.923 176.600 -0.049 0.000 1.031 165 E CA 0.307 56.674 56.400 -0.055 0.000 0.911 165 E CB 0.742 30.396 29.700 -0.078 0.000 0.986 165 E HN 0.597 nan 8.360 nan 0.000 0.446 166 R N 3.027 123.462 120.500 -0.108 0.000 2.081 166 R HA -0.181 4.159 4.340 0.001 0.000 0.235 166 R C 2.047 178.325 176.300 -0.037 0.000 1.131 166 R CA 1.587 57.653 56.100 -0.057 0.000 0.960 166 R CB 0.062 30.318 30.300 -0.072 0.000 0.856 166 R HN 0.593 nan 8.270 nan 0.000 0.436 167 Q N -0.192 119.583 119.800 -0.042 0.000 2.096 167 Q HA -0.048 4.293 4.340 0.001 0.000 0.197 167 Q C 2.085 178.083 176.000 -0.003 0.000 0.964 167 Q CA 1.659 57.446 55.803 -0.026 0.000 0.838 167 Q CB 0.254 28.971 28.738 -0.037 0.000 0.906 167 Q HN 0.322 nan 8.270 nan 0.000 0.444 168 S N -0.620 115.091 115.700 0.017 0.000 2.524 168 S HA 0.066 4.537 4.470 0.001 0.000 0.216 168 S C 0.502 175.145 174.600 0.072 0.000 0.987 168 S CA -0.086 58.139 58.200 0.041 0.000 0.909 168 S CB 0.384 63.612 63.200 0.046 0.000 0.781 168 S HN 0.093 nan 8.310 nan 0.000 0.521 169 K N -0.279 120.158 120.400 0.061 0.000 3.407 169 K HA -0.181 4.140 4.320 0.001 0.000 0.312 169 K C -0.324 176.332 176.600 0.093 0.000 1.302 169 K CA 0.620 56.941 56.287 0.057 0.000 0.931 169 K CB -2.858 29.663 32.500 0.035 0.000 1.257 169 K HN 0.588 nan 8.250 nan 0.000 0.454 170 F N 1.620 121.552 119.950 -0.030 0.000 2.538 170 F HA 0.261 4.789 4.527 0.001 0.000 0.371 170 F C 0.944 176.733 175.800 -0.018 0.000 1.087 170 F CA -0.531 57.449 58.000 -0.034 0.000 1.250 170 F CB 0.371 39.326 39.000 -0.075 0.000 1.110 170 F HN 0.024 nan 8.300 nan 0.000 0.570 171 I N 7.438 127.636 120.570 -0.619 0.000 2.395 171 I HA 0.306 4.476 4.170 0.001 0.000 0.289 171 I C -0.528 175.277 176.117 -0.520 0.000 1.023 171 I CA -0.344 60.687 61.300 -0.449 0.000 1.350 171 I CB 0.867 38.667 38.000 -0.332 0.000 1.409 171 I HN 0.585 nan 8.210 nan 0.000 0.507 172 L N 4.574 125.680 121.223 -0.195 0.000 2.669 172 L HA 1.009 5.349 4.340 0.001 0.000 0.255 172 L C -0.983 175.896 176.870 0.016 0.000 1.123 172 L CA -0.870 53.984 54.840 0.023 0.000 0.941 172 L CB 1.480 43.646 42.059 0.180 0.000 1.552 172 L HN 0.447 nan 8.230 nan 0.000 0.394 173 A N 0.720 123.598 122.820 0.098 0.000 2.331 173 A HA 0.844 5.165 4.320 0.001 0.000 0.320 173 A C -1.409 176.182 177.584 0.012 0.000 1.138 173 A CA -0.390 51.676 52.037 0.049 0.000 0.790 173 A CB 1.296 20.349 19.000 0.089 0.000 1.206 173 A HN 0.761 nan 8.150 nan 0.000 0.470 174 L N 1.850 123.073 121.223 0.000 0.000 2.305 174 L HA 0.552 4.893 4.340 0.001 0.000 0.284 174 L C -0.054 176.846 176.870 0.051 0.000 1.013 174 L CA -0.195 54.630 54.840 -0.027 0.000 0.819 174 L CB 1.368 43.366 42.059 -0.102 0.000 1.227 174 L HN 0.698 nan 8.230 nan 0.000 0.417 175 K N 4.029 124.430 120.400 0.002 0.000 2.213 175 K HA 0.633 4.954 4.320 0.001 0.000 0.270 175 K C -1.527 175.030 176.600 -0.071 0.000 1.002 175 K CA -0.640 55.630 56.287 -0.027 0.000 0.868 175 K CB 1.295 33.765 32.500 -0.049 0.000 1.093 175 K HN 0.469 nan 8.250 nan 0.000 0.454 176 V N 6.510 126.359 119.914 -0.107 0.000 2.347 176 V HA 0.344 4.465 4.120 0.001 0.000 0.280 176 V C -0.369 175.411 176.094 -0.523 0.000 1.021 176 V CA -0.813 61.310 62.300 -0.295 0.000 0.847 176 V CB 0.950 32.696 31.823 -0.129 0.000 0.990 176 V HN 0.678 nan 8.190 nan 0.000 0.444 177 L N 5.182 126.083 121.223 -0.537 0.000 2.307 177 L HA 0.599 4.940 4.340 0.001 0.000 0.284 177 L C -0.610 175.989 176.870 -0.451 0.000 1.023 177 L CA -0.323 54.223 54.840 -0.490 0.000 0.810 177 L CB 1.479 43.379 42.059 -0.265 0.000 1.231 177 L HN 0.447 nan 8.230 nan 0.000 0.423 178 F N 2.070 121.965 119.950 -0.092 0.000 2.424 178 F HA 0.265 4.792 4.527 0.001 0.000 0.356 178 F C 1.441 177.208 175.800 -0.055 0.000 1.110 178 F CA -0.614 57.342 58.000 -0.072 0.000 1.161 178 F CB 0.998 39.975 39.000 -0.039 0.000 1.115 178 F HN 0.506 nan 8.300 nan 0.000 0.507 179 K N 0.606 121.084 120.400 0.129 0.000 2.103 179 K HA -0.184 4.136 4.320 0.001 0.000 0.207 179 K C 2.196 178.840 176.600 0.072 0.000 1.048 179 K CA 1.758 58.085 56.287 0.068 0.000 0.930 179 K CB -0.202 32.332 32.500 0.056 0.000 0.716 179 K HN 0.697 nan 8.250 nan 0.000 0.444 180 T N 0.898 115.505 114.554 0.088 0.000 2.788 180 T HA -0.184 4.166 4.350 0.001 0.000 0.268 180 T C 1.835 176.570 174.700 0.058 0.000 1.044 180 T CA 1.430 63.563 62.100 0.055 0.000 1.139 180 T CB 0.015 68.899 68.868 0.026 0.000 0.867 180 T HN 0.268 nan 8.240 nan 0.000 0.454 181 Q N -0.020 119.839 119.800 0.098 0.000 2.079 181 Q HA 0.029 4.369 4.340 0.001 0.000 0.200 181 Q C 2.530 178.558 176.000 0.047 0.000 0.974 181 Q CA 1.320 57.170 55.803 0.079 0.000 0.840 181 Q CB -0.262 28.552 28.738 0.127 0.000 0.898 181 Q HN 0.497 nan 8.270 nan 0.000 0.430 182 L N 0.611 121.860 121.223 0.043 0.000 2.042 182 L HA -0.230 4.111 4.340 0.001 0.000 0.210 182 L C 2.199 179.087 176.870 0.029 0.000 1.076 182 L CA 1.370 56.226 54.840 0.027 0.000 0.749 182 L CB -0.427 41.639 42.059 0.012 0.000 0.893 182 L HN 0.248 nan 8.230 nan 0.000 0.432 183 E N 0.172 120.390 120.200 0.030 0.000 2.077 183 E HA -0.210 4.140 4.350 0.001 0.000 0.193 183 E C 2.198 178.808 176.600 0.017 0.000 0.989 183 E CA 1.096 57.510 56.400 0.024 0.000 0.800 183 E CB 0.029 29.744 29.700 0.025 0.000 0.746 183 E HN 0.386 nan 8.360 nan 0.000 0.452 184 K N 0.064 120.474 120.400 0.017 0.000 2.211 184 K HA -0.040 4.281 4.320 0.001 0.000 0.203 184 K C 1.901 178.505 176.600 0.007 0.000 1.050 184 K CA 0.909 57.201 56.287 0.009 0.000 0.945 184 K CB 0.088 32.593 32.500 0.007 0.000 0.732 184 K HN 0.041 nan 8.250 nan 0.000 0.451 185 A N 0.287 123.116 122.820 0.015 0.000 2.132 185 A HA 0.171 4.492 4.320 0.001 0.000 0.213 185 A C 1.445 179.046 177.584 0.027 0.000 1.154 185 A CA 0.845 52.894 52.037 0.020 0.000 0.753 185 A CB -0.156 18.861 19.000 0.028 0.000 0.826 185 A HN 0.369 nan 8.150 nan 0.000 0.469 186 G N -0.898 107.914 108.800 0.021 0.000 2.147 186 G HA2 -0.235 3.725 3.960 0.001 0.000 0.244 186 G HA3 -0.235 3.725 3.960 0.001 0.000 0.244 186 G C 0.848 175.765 174.900 0.028 0.000 1.005 186 G CA 0.939 46.047 45.100 0.013 0.000 0.713 186 G HN 1.562 nan 8.290 nan 0.000 0.515 187 V N -2.889 117.053 119.914 0.046 0.000 3.647 187 V HA 0.375 4.496 4.120 0.001 0.000 0.279 187 V C 1.946 178.076 176.094 0.060 0.000 1.314 187 V CA 1.391 63.726 62.300 0.058 0.000 1.125 187 V CB 0.113 31.981 31.823 0.074 0.000 0.907 187 V HN 0.347 nan 8.190 nan 0.000 0.434 188 E N 0.708 120.952 120.200 0.073 0.000 2.049 188 E HA -0.221 4.129 4.350 0.001 0.000 0.198 188 E C 2.113 178.773 176.600 0.100 0.000 1.007 188 E CA 2.327 58.776 56.400 0.081 0.000 0.809 188 E CB -0.561 29.209 29.700 0.115 0.000 0.749 188 E HN 0.765 nan 8.360 nan 0.000 0.450 189 H N -0.537 118.520 119.070 -0.022 0.000 2.389 189 H HA -0.095 4.461 4.556 0.001 0.000 0.299 189 H C 2.186 177.498 175.328 -0.027 0.000 1.081 189 H CA 1.350 57.385 56.048 -0.021 0.000 1.345 189 H CB 0.202 29.956 29.762 -0.013 0.000 1.393 189 H HN 0.099 nan 8.280 nan 0.000 0.520 190 Q N 1.330 121.189 119.800 0.098 0.000 2.079 190 Q HA -0.109 4.231 4.340 0.001 0.000 0.200 190 Q C 2.342 178.337 176.000 -0.008 0.000 0.974 190 Q CA 0.917 56.740 55.803 0.033 0.000 0.840 190 Q CB -0.407 28.345 28.738 0.024 0.000 0.898 190 Q HN 0.334 nan 8.270 nan 0.000 0.430 191 L N 0.497 121.712 121.223 -0.014 0.000 2.012 191 L HA -0.139 4.201 4.340 0.001 0.000 0.210 191 L C 2.407 179.202 176.870 -0.125 0.000 1.073 191 L CA 2.182 56.986 54.840 -0.060 0.000 0.748 191 L CB -0.650 41.374 42.059 -0.057 0.000 0.891 191 L HN 0.259 nan 8.230 nan 0.000 0.431 192 R N -0.736 119.691 120.500 -0.121 0.000 2.083 192 R HA -0.195 4.145 4.340 0.001 0.000 0.237 192 R C 2.515 178.744 176.300 -0.119 0.000 1.137 192 R CA 1.844 57.849 56.100 -0.159 0.000 0.951 192 R CB -0.229 29.984 30.300 -0.145 0.000 0.851 192 R HN 0.337 nan 8.270 nan 0.000 0.434 193 R N 0.122 120.580 120.500 -0.070 0.000 2.083 193 R HA -0.144 4.197 4.340 0.001 0.000 0.237 193 R C 2.279 178.551 176.300 -0.047 0.000 1.137 193 R CA 2.065 58.140 56.100 -0.041 0.000 0.951 193 R CB -0.145 30.143 30.300 -0.019 0.000 0.851 193 R HN 0.426 nan 8.270 nan 0.000 0.434 194 E N -0.181 119.980 120.200 -0.065 0.000 2.047 194 E HA -0.160 4.190 4.350 0.001 0.000 0.191 194 E C 2.067 178.604 176.600 -0.104 0.000 0.987 194 E CA 1.658 58.016 56.400 -0.070 0.000 0.799 194 E CB 0.011 29.675 29.700 -0.060 0.000 0.752 194 E HN 0.283 nan 8.360 nan 0.000 0.449 195 V N -0.760 119.048 119.914 -0.176 0.000 2.453 195 V HA -0.176 3.945 4.120 0.001 0.000 0.247 195 V C 1.848 177.901 176.094 -0.068 0.000 1.048 195 V CA 1.509 63.664 62.300 -0.241 0.000 1.049 195 V CB -0.559 30.918 31.823 -0.577 0.000 0.672 195 V HN 0.103 nan 8.190 nan 0.000 0.457 196 E N 0.665 120.853 120.200 -0.020 0.000 2.070 196 E HA -0.195 4.155 4.350 0.001 0.000 0.197 196 E C 2.155 178.891 176.600 0.227 0.000 1.004 196 E CA 2.236 58.753 56.400 0.194 0.000 0.805 196 E CB -0.333 29.439 29.700 0.120 0.000 0.744 196 E HN 0.677 nan 8.360 nan 0.000 0.451 197 I N 0.930 121.553 120.570 0.087 0.000 2.142 197 I HA -0.312 3.859 4.170 0.001 0.000 0.240 197 I C 2.558 178.736 176.117 0.101 0.000 1.078 197 I CA 1.265 62.606 61.300 0.069 0.000 1.343 197 I CB -0.240 37.765 38.000 0.007 0.000 1.046 197 I HN 0.122 nan 8.210 nan 0.000 0.405 198 Q N 0.242 120.057 119.800 0.026 0.000 2.124 198 Q HA -0.197 4.143 4.340 0.001 0.000 0.202 198 Q C 2.290 178.320 176.000 0.049 0.000 0.977 198 Q CA 1.982 57.768 55.803 -0.029 0.000 0.850 198 Q CB -0.233 28.396 28.738 -0.182 0.000 0.901 198 Q HN 0.603 nan 8.270 nan 0.000 0.429 199 S N -0.465 115.313 115.700 0.131 0.000 2.515 199 S HA -0.106 4.365 4.470 0.001 0.000 0.231 199 S C 1.219 175.799 174.600 -0.033 0.000 0.987 199 S CA 0.597 58.860 58.200 0.104 0.000 0.936 199 S CB -0.146 63.190 63.200 0.227 0.000 0.766 199 S HN 0.421 nan 8.310 nan 0.000 0.528 200 H N 0.234 119.361 119.070 0.096 0.000 2.652 200 H HA 0.421 4.978 4.556 0.001 0.000 0.274 200 H C -0.024 175.363 175.328 0.098 0.000 1.021 200 H CA -0.154 55.949 56.048 0.091 0.000 1.187 200 H CB 0.390 30.199 29.762 0.079 0.000 1.505 200 H HN 0.391 nan 8.280 nan 0.000 0.530 201 L N 1.175 122.509 121.223 0.186 0.000 2.343 201 L HA 0.478 4.819 4.340 0.001 0.000 0.275 201 L C 0.246 177.208 176.870 0.153 0.000 1.056 201 L CA -0.525 54.439 54.840 0.207 0.000 0.804 201 L CB 1.602 43.793 42.059 0.220 0.000 1.203 201 L HN -0.138 nan 8.230 nan 0.000 0.440 202 R N 0.527 121.129 120.500 0.169 0.000 2.574 202 R HA 0.556 4.896 4.340 0.001 0.000 0.288 202 R C -1.568 174.729 176.300 -0.003 0.000 1.004 202 R CA -0.992 55.152 56.100 0.074 0.000 0.895 202 R CB 2.322 32.653 30.300 0.052 0.000 1.191 202 R HN 0.667 nan 8.270 nan 0.000 0.444 203 H N 2.888 121.864 119.070 -0.157 0.000 3.086 203 H HA 0.209 4.765 4.556 0.001 0.000 0.353 203 H C -1.970 173.270 175.328 -0.148 0.000 1.134 203 H CA -1.370 54.503 56.048 -0.292 0.000 1.248 203 H CB 2.220 31.664 29.762 -0.530 0.000 1.878 203 H HN 0.301 nan 8.280 nan 0.000 0.527 204 P HA -0.091 nan 4.420 nan 0.000 0.222 204 P C -0.014 177.310 177.300 0.041 0.000 1.147 204 P CA 0.948 63.978 63.100 -0.115 0.000 0.790 204 P CB 0.471 32.057 31.700 -0.191 0.000 0.780 205 N N -0.315 118.550 118.700 0.275 0.000 2.238 205 N HA 0.213 4.953 4.740 0.001 0.000 0.222 205 N C 0.222 175.809 175.510 0.128 0.000 1.133 205 N CA 0.042 53.212 53.050 0.200 0.000 0.854 205 N CB 0.976 39.581 38.487 0.197 0.000 1.041 205 N HN 0.286 nan 8.380 nan 0.000 0.510 206 I N 1.208 121.865 120.570 0.145 0.000 2.436 206 I HA 0.199 4.369 4.170 0.001 0.000 0.289 206 I C -0.307 175.874 176.117 0.106 0.000 1.010 206 I CA -1.044 60.336 61.300 0.134 0.000 1.098 206 I CB 2.413 40.503 38.000 0.151 0.000 1.266 206 I HN -0.179 nan 8.210 nan 0.000 0.434 207 L N 6.740 128.047 121.223 0.139 0.000 2.559 207 L HA 0.115 4.456 4.340 0.001 0.000 0.274 207 L C 0.551 177.399 176.870 -0.037 0.000 1.205 207 L CA 0.618 55.488 54.840 0.050 0.000 0.907 207 L CB 0.111 42.216 42.059 0.077 0.000 1.153 207 L HN 0.579 nan 8.230 nan 0.000 0.490 208 R N 4.240 124.648 120.500 -0.153 0.000 2.390 208 R HA 0.397 4.738 4.340 0.001 0.000 0.291 208 R C -1.058 175.014 176.300 -0.379 0.000 1.070 208 R CA -0.759 55.177 56.100 -0.273 0.000 1.014 208 R CB 0.728 30.805 30.300 -0.371 0.000 1.007 208 R HN 0.658 nan 8.270 nan 0.000 0.466 209 L N 5.827 126.890 121.223 -0.267 0.000 2.259 209 L HA 0.212 4.552 4.340 0.001 0.000 0.288 209 L C -0.421 176.393 176.870 -0.093 0.000 1.051 209 L CA 0.086 54.821 54.840 -0.174 0.000 0.824 209 L CB 0.802 42.801 42.059 -0.099 0.000 1.206 209 L HN 0.768 nan 8.230 nan 0.000 0.429 210 Y N 4.044 124.384 120.300 0.066 0.000 2.263 210 Y HA 0.305 4.855 4.550 0.001 0.000 0.292 210 Y C 1.552 177.509 175.900 0.095 0.000 1.130 210 Y CA 0.572 58.712 58.100 0.067 0.000 1.179 210 Y CB 0.169 38.659 38.460 0.050 0.000 0.998 210 Y HN 0.701 nan 8.280 nan 0.000 0.532 211 G N -1.649 107.324 108.800 0.288 0.000 2.321 211 G HA2 0.411 4.371 3.960 0.001 0.000 0.296 211 G HA3 0.411 4.371 3.960 0.001 0.000 0.296 211 G C -2.202 172.923 174.900 0.374 0.000 1.287 211 G CA -0.510 44.754 45.100 0.274 0.000 0.846 211 G HN 0.073 nan 8.290 nan 0.000 0.508 212 Y N -1.714 118.772 120.300 0.311 0.000 2.624 212 Y HA 0.843 5.394 4.550 0.001 0.000 0.334 212 Y C -0.895 175.294 175.900 0.482 0.000 1.155 212 Y CA -2.077 56.191 58.100 0.280 0.000 1.046 212 Y CB 1.139 39.679 38.460 0.134 0.000 1.316 212 Y HN 1.316 nan 8.280 nan 0.000 0.457 213 F N -0.994 119.205 119.950 0.416 0.000 2.789 213 F HA 0.890 5.418 4.527 0.001 0.000 0.319 213 F C -1.286 174.812 175.800 0.497 0.000 1.168 213 F CA -1.244 56.970 58.000 0.357 0.000 0.934 213 F CB 1.763 40.916 39.000 0.256 0.000 1.375 213 F HN 0.889 nan 8.300 nan 0.000 0.480 214 H N -1.675 117.685 119.070 0.484 0.000 3.008 214 H HA 0.773 5.330 4.556 0.001 0.000 0.354 214 H C -1.930 173.653 175.328 0.424 0.000 1.252 214 H CA -0.686 55.578 56.048 0.359 0.000 1.117 214 H CB 2.044 31.933 29.762 0.211 0.000 1.857 214 H HN 0.769 nan 8.280 nan 0.000 0.547 215 D N 0.462 121.130 120.400 0.447 0.000 2.784 215 D HA 0.419 5.059 4.640 0.001 0.000 0.256 215 D C 1.274 177.770 176.300 0.327 0.000 1.129 215 D CA -0.442 53.757 54.000 0.332 0.000 1.102 215 D CB 0.135 41.144 40.800 0.348 0.000 1.330 215 D HN 0.683 nan 8.370 nan 0.000 0.626 216 A N -1.046 121.913 122.820 0.231 0.000 1.978 216 A HA -0.006 4.314 4.320 0.001 0.000 0.220 216 A C 1.753 179.431 177.584 0.155 0.000 1.170 216 A CA 2.881 55.026 52.037 0.181 0.000 0.636 216 A CB -1.072 18.007 19.000 0.132 0.000 0.810 216 A HN 0.757 nan 8.150 nan 0.000 0.448 217 T N -5.048 109.600 114.554 0.158 0.000 3.058 217 T HA 0.451 4.801 4.350 0.001 0.000 0.278 217 T C 0.442 175.212 174.700 0.117 0.000 0.974 217 T CA -0.409 61.765 62.100 0.123 0.000 0.893 217 T CB 0.236 69.168 68.868 0.106 0.000 1.138 217 T HN 0.364 nan 8.240 nan 0.000 0.529 218 R N 0.075 120.622 120.500 0.080 0.000 2.808 218 R HA 0.792 5.132 4.340 0.001 0.000 0.272 218 R C -1.784 174.383 176.300 -0.221 0.000 0.995 218 R CA -0.828 55.191 56.100 -0.135 0.000 0.917 218 R CB 2.716 32.793 30.300 -0.372 0.000 1.217 218 R HN 0.042 nan 8.270 nan 0.000 0.471 219 V N 2.123 121.814 119.914 -0.372 0.000 2.555 219 V HA 0.466 4.586 4.120 0.001 0.000 0.302 219 V C -1.310 174.445 176.094 -0.566 0.000 1.038 219 V CA -0.767 61.368 62.300 -0.275 0.000 0.887 219 V CB 1.506 33.256 31.823 -0.122 0.000 0.991 219 V HN 0.583 nan 8.190 nan 0.000 0.434 220 Y N 4.277 124.358 120.300 -0.364 0.000 2.350 220 Y HA 0.643 5.194 4.550 0.001 0.000 0.338 220 Y C -0.441 175.239 175.900 -0.367 0.000 0.961 220 Y CA -0.956 56.813 58.100 -0.551 0.000 1.100 220 Y CB 1.651 39.343 38.460 -1.280 0.000 1.179 220 Y HN 0.335 nan 8.280 nan 0.000 0.454 221 L N 4.940 126.117 121.223 -0.078 0.000 2.282 221 L HA 0.459 4.800 4.340 0.001 0.000 0.288 221 L C -0.384 176.489 176.870 0.006 0.000 1.033 221 L CA -0.990 53.853 54.840 0.005 0.000 0.807 221 L CB 1.020 43.067 42.059 -0.020 0.000 1.209 221 L HN 0.537 nan 8.230 nan 0.000 0.423 222 I N 5.233 125.849 120.570 0.077 0.000 2.291 222 I HA 0.321 4.492 4.170 0.001 0.000 0.290 222 I C -0.339 175.866 176.117 0.147 0.000 1.050 222 I CA -0.101 61.243 61.300 0.072 0.000 1.245 222 I CB 0.344 38.388 38.000 0.074 0.000 1.405 222 I HN 0.314 nan 8.210 nan 0.000 0.478 223 L N 5.334 126.623 121.223 0.110 0.000 2.334 223 L HA 0.455 4.796 4.340 0.001 0.000 0.273 223 L C 0.441 177.381 176.870 0.117 0.000 1.013 223 L CA -0.854 53.998 54.840 0.020 0.000 0.816 223 L CB 1.669 43.722 42.059 -0.011 0.000 1.278 223 L HN 0.560 nan 8.230 nan 0.000 0.431 224 E N 1.400 121.511 120.200 -0.149 0.000 2.452 224 E HA -0.094 4.256 4.350 0.001 0.000 0.261 224 E C -1.426 175.250 176.600 0.126 0.000 0.987 224 E CA 0.015 56.447 56.400 0.053 0.000 0.926 224 E CB 0.552 30.166 29.700 -0.143 0.000 0.934 224 E HN 0.443 nan 8.360 nan 0.000 0.452 225 Y N 3.153 123.479 120.300 0.043 0.000 2.327 225 Y HA 0.424 4.975 4.550 0.001 0.000 0.336 225 Y C -0.581 175.297 175.900 -0.036 0.000 1.035 225 Y CA -0.760 57.321 58.100 -0.031 0.000 1.165 225 Y CB 0.970 39.393 38.460 -0.061 0.000 1.181 225 Y HN 0.546 nan 8.280 nan 0.000 0.494 226 A N 8.827 131.275 122.820 -0.620 0.000 2.294 226 A HA 0.390 4.710 4.320 0.001 0.000 0.316 226 A C -2.177 174.864 177.584 -0.904 0.000 1.359 226 A CA -1.656 50.042 52.037 -0.565 0.000 0.956 226 A CB 0.169 18.978 19.000 -0.319 0.000 1.155 226 A HN 0.752 nan 8.150 nan 0.000 0.544 227 P HA -0.040 nan 4.420 nan 0.000 0.225 227 P C 0.682 177.840 177.300 -0.237 0.000 1.156 227 P CA 0.596 63.375 63.100 -0.536 0.000 0.787 227 P CB 0.234 31.833 31.700 -0.168 0.000 0.802 228 L N -1.526 119.580 121.223 -0.194 0.000 2.628 228 L HA 0.379 4.719 4.340 0.001 0.000 0.229 228 L C 1.339 178.167 176.870 -0.071 0.000 1.137 228 L CA 0.498 55.281 54.840 -0.096 0.000 0.909 228 L CB -1.060 40.956 42.059 -0.072 0.000 1.137 228 L HN 0.083 nan 8.230 nan 0.000 0.470 229 G N -0.504 108.236 108.800 -0.100 0.000 2.632 229 G HA2 -0.248 3.712 3.960 0.001 0.000 0.224 229 G HA3 -0.248 3.712 3.960 0.001 0.000 0.224 229 G C 0.068 174.959 174.900 -0.016 0.000 1.341 229 G CA -0.257 44.823 45.100 -0.034 0.000 0.880 229 G HN 0.377 nan 8.290 nan 0.000 0.566 230 T N -2.297 112.294 114.554 0.062 0.000 2.918 230 T HA 0.585 4.936 4.350 0.001 0.000 0.283 230 T C 1.601 176.365 174.700 0.107 0.000 1.001 230 T CA 0.273 62.435 62.100 0.103 0.000 1.041 230 T CB 1.699 70.696 68.868 0.214 0.000 1.028 230 T HN 1.333 nan 8.240 nan 0.000 0.511 231 V N 1.340 121.310 119.914 0.092 0.000 2.490 231 V HA -0.126 3.994 4.120 0.001 0.000 0.250 231 V C 2.068 178.324 176.094 0.270 0.000 1.061 231 V CA 1.815 64.187 62.300 0.120 0.000 1.064 231 V CB -1.444 30.398 31.823 0.032 0.000 0.670 231 V HN 0.930 nan 8.190 nan 0.000 0.461 232 Y N 1.498 121.887 120.300 0.148 0.000 2.081 232 Y HA -0.321 4.230 4.550 0.001 0.000 0.280 232 Y C 2.818 178.788 175.900 0.116 0.000 1.163 232 Y CA 2.467 60.644 58.100 0.129 0.000 1.135 232 Y CB -0.344 38.174 38.460 0.096 0.000 0.970 232 Y HN 0.087 nan 8.280 nan 0.000 0.498 233 R N 0.441 121.013 120.500 0.121 0.000 2.091 233 R HA -0.245 4.096 4.340 0.001 0.000 0.238 233 R C 2.369 178.673 176.300 0.006 0.000 1.136 233 R CA 2.055 58.166 56.100 0.019 0.000 0.959 233 R CB -0.469 29.899 30.300 0.113 0.000 0.856 233 R HN 0.616 nan 8.270 nan 0.000 0.437 234 E N 0.051 120.311 120.200 0.100 0.000 2.106 234 E HA -0.200 4.150 4.350 0.001 0.000 0.192 234 E C 1.979 178.740 176.600 0.268 0.000 0.984 234 E CA 0.945 57.451 56.400 0.177 0.000 0.806 234 E CB -0.033 29.787 29.700 0.200 0.000 0.750 234 E HN 0.268 nan 8.360 nan 0.000 0.458 235 L N 1.214 122.561 121.223 0.206 0.000 2.093 235 L HA -0.162 4.178 4.340 0.001 0.000 0.208 235 L C 2.320 179.099 176.870 -0.151 0.000 1.085 235 L CA 1.723 56.500 54.840 -0.106 0.000 0.755 235 L CB -0.415 41.493 42.059 -0.251 0.000 0.904 235 L HN 0.171 nan 8.230 nan 0.000 0.435 236 Q N -0.670 118.998 119.800 -0.219 0.000 2.096 236 Q HA -0.297 4.044 4.340 0.001 0.000 0.204 236 Q C 2.260 178.204 176.000 -0.093 0.000 0.982 236 Q CA 2.201 57.872 55.803 -0.220 0.000 0.850 236 Q CB -0.067 28.476 28.738 -0.325 0.000 0.901 236 Q HN 0.505 nan 8.270 nan 0.000 0.422 237 K N 0.152 120.528 120.400 -0.040 0.000 2.001 237 K HA -0.132 4.189 4.320 0.001 0.000 0.208 237 K C 1.700 178.308 176.600 0.014 0.000 1.048 237 K CA 1.221 57.508 56.287 0.001 0.000 0.932 237 K CB -0.020 32.496 32.500 0.027 0.000 0.715 237 K HN 0.186 nan 8.250 nan 0.000 0.437 238 L N 0.148 121.403 121.223 0.052 0.000 2.509 238 L HA 0.088 4.429 4.340 0.001 0.000 0.222 238 L C 1.044 177.913 176.870 -0.001 0.000 1.123 238 L CA 0.349 55.227 54.840 0.062 0.000 0.856 238 L CB 0.153 42.325 42.059 0.188 0.000 0.985 238 L HN 0.301 nan 8.230 nan 0.000 0.456 239 S N -0.351 115.319 115.700 -0.051 0.000 1.616 239 S HA -0.267 4.203 4.470 0.001 0.000 0.237 239 S C 0.568 175.083 174.600 -0.142 0.000 0.811 239 S CA 1.959 60.107 58.200 -0.087 0.000 1.381 239 S CB -0.586 62.576 63.200 -0.064 0.000 1.728 239 S HN 0.725 nan 8.310 nan 0.000 0.522 240 R N -0.154 120.263 120.500 -0.138 0.000 2.734 240 R HA 0.707 5.047 4.340 0.001 0.000 0.271 240 R C -1.767 174.520 176.300 -0.021 0.000 1.021 240 R CA -0.902 55.083 56.100 -0.191 0.000 0.893 240 R CB 0.561 30.787 30.300 -0.124 0.000 1.244 240 R HN 0.110 nan 8.270 nan 0.000 0.464 241 F N 1.211 121.182 119.950 0.035 0.000 2.425 241 F HA 0.253 4.780 4.527 0.001 0.000 0.331 241 F C 0.560 176.363 175.800 0.004 0.000 1.085 241 F CA -1.233 56.764 58.000 -0.004 0.000 1.028 241 F CB 0.999 39.989 39.000 -0.018 0.000 1.177 241 F HN 0.649 nan 8.300 nan 0.000 0.487 242 D N 0.386 120.885 120.400 0.165 0.000 2.384 242 D HA 0.031 4.672 4.640 0.001 0.000 0.244 242 D C 0.704 177.075 176.300 0.119 0.000 1.251 242 D CA -0.190 53.864 54.000 0.090 0.000 0.961 242 D CB 0.462 41.269 40.800 0.012 0.000 1.116 242 D HN 0.641 nan 8.370 nan 0.000 0.484 243 E N -0.879 119.398 120.200 0.127 0.000 2.110 243 E HA -0.259 4.091 4.350 0.001 0.000 0.193 243 E C 1.727 178.271 176.600 -0.093 0.000 0.988 243 E CA 0.952 57.447 56.400 0.158 0.000 0.804 243 E CB -0.013 29.794 29.700 0.179 0.000 0.745 243 E HN 0.629 nan 8.360 nan 0.000 0.458 244 Q N 1.230 120.950 119.800 -0.134 0.000 1.993 244 Q HA -0.211 4.129 4.340 0.001 0.000 0.202 244 Q C 2.348 178.200 176.000 -0.247 0.000 0.984 244 Q CA 1.320 56.999 55.803 -0.205 0.000 0.837 244 Q CB -0.052 28.583 28.738 -0.172 0.000 0.902 244 Q HN 0.080 nan 8.270 nan 0.000 0.423 245 R N -0.539 119.791 120.500 -0.284 0.000 2.091 245 R HA -0.135 4.205 4.340 0.001 0.000 0.238 245 R C 2.114 178.070 176.300 -0.573 0.000 1.136 245 R CA 2.014 57.781 56.100 -0.554 0.000 0.959 245 R CB -0.292 29.626 30.300 -0.636 0.000 0.856 245 R HN 0.316 nan 8.270 nan 0.000 0.437 246 T N 0.552 115.023 114.554 -0.139 0.000 2.674 246 T HA -0.114 4.236 4.350 0.001 0.000 0.265 246 T C 1.844 176.682 174.700 0.231 0.000 1.039 246 T CA 1.460 63.685 62.100 0.209 0.000 1.150 246 T CB -0.385 68.792 68.868 0.515 0.000 0.864 246 T HN 0.470 nan 8.240 nan 0.000 0.427 247 A N 1.351 124.202 122.820 0.052 0.000 1.940 247 A HA -0.151 4.170 4.320 0.001 0.000 0.219 247 A C 2.544 180.127 177.584 -0.001 0.000 1.176 247 A CA 2.184 54.192 52.037 -0.048 0.000 0.631 247 A CB -1.289 17.416 19.000 -0.491 0.000 0.814 247 A HN 0.507 nan 8.150 nan 0.000 0.446 248 T N -1.073 113.424 114.554 -0.094 0.000 2.708 248 T HA -0.135 4.216 4.350 0.001 0.000 0.266 248 T C 1.785 176.533 174.700 0.079 0.000 1.037 248 T CA 1.590 63.648 62.100 -0.071 0.000 1.146 248 T CB -0.442 68.312 68.868 -0.190 0.000 0.865 248 T HN 0.490 nan 8.240 nan 0.000 0.435 249 Y N 1.186 121.476 120.300 -0.017 0.000 2.181 249 Y HA -0.032 4.518 4.550 0.001 0.000 0.288 249 Y C 2.430 178.440 175.900 0.183 0.000 1.146 249 Y CA -0.384 57.731 58.100 0.026 0.000 1.164 249 Y CB -0.844 37.536 38.460 -0.133 0.000 0.982 249 Y HN 0.168 nan 8.280 nan 0.000 0.515 250 I N -0.635 120.182 120.570 0.412 0.000 2.252 250 I HA -0.243 3.928 4.170 0.001 0.000 0.245 250 I C 2.158 178.405 176.117 0.218 0.000 1.102 250 I CA 1.454 62.954 61.300 0.333 0.000 1.385 250 I CB -1.647 36.561 38.000 0.347 0.000 1.064 250 I HN 0.173 nan 8.210 nan 0.000 0.414 251 T N 0.741 115.401 114.554 0.177 0.000 2.684 251 T HA -0.204 4.147 4.350 0.001 0.000 0.267 251 T C 1.817 176.594 174.700 0.128 0.000 1.036 251 T CA 1.558 63.735 62.100 0.129 0.000 1.148 251 T CB -0.217 68.702 68.868 0.086 0.000 0.863 251 T HN 0.403 nan 8.240 nan 0.000 0.436 252 E N 0.564 120.848 120.200 0.140 0.000 2.051 252 E HA -0.061 4.290 4.350 0.001 0.000 0.192 252 E C 2.272 178.938 176.600 0.110 0.000 0.991 252 E CA 0.824 57.302 56.400 0.130 0.000 0.799 252 E CB -0.297 29.484 29.700 0.134 0.000 0.748 252 E HN 0.362 nan 8.360 nan 0.000 0.449 253 L N 0.575 121.871 121.223 0.122 0.000 2.012 253 L HA -0.242 4.098 4.340 0.001 0.000 0.210 253 L C 2.550 179.447 176.870 0.045 0.000 1.073 253 L CA 1.274 56.160 54.840 0.077 0.000 0.748 253 L CB -0.418 41.717 42.059 0.127 0.000 0.891 253 L HN 0.164 nan 8.230 nan 0.000 0.431 254 A N -0.126 122.745 122.820 0.086 0.000 1.908 254 A HA -0.240 4.080 4.320 0.001 0.000 0.218 254 A C 2.051 179.673 177.584 0.064 0.000 1.181 254 A CA 2.072 54.158 52.037 0.083 0.000 0.627 254 A CB -0.637 18.430 19.000 0.111 0.000 0.818 254 A HN 0.466 nan 8.150 nan 0.000 0.445 255 N N 0.404 119.154 118.700 0.082 0.000 2.084 255 N HA -0.115 4.625 4.740 0.001 0.000 0.190 255 N C 1.939 177.424 175.510 -0.041 0.000 1.030 255 N CA 1.673 54.784 53.050 0.101 0.000 0.849 255 N CB -0.673 37.931 38.487 0.194 0.000 1.012 255 N HN 0.466 nan 8.380 nan 0.000 0.423 256 A N 1.238 123.987 122.820 -0.118 0.000 1.883 256 A HA -0.077 4.244 4.320 0.001 0.000 0.217 256 A C 2.424 179.861 177.584 -0.245 0.000 1.186 256 A CA 1.061 52.913 52.037 -0.307 0.000 0.624 256 A CB -0.808 18.091 19.000 -0.168 0.000 0.822 256 A HN 0.227 nan 8.150 nan 0.000 0.444 257 L N -0.602 120.492 121.223 -0.215 0.000 2.093 257 L HA -0.142 4.199 4.340 0.001 0.000 0.208 257 L C 2.872 179.446 176.870 -0.494 0.000 1.085 257 L CA 1.324 55.945 54.840 -0.365 0.000 0.755 257 L CB -0.426 41.509 42.059 -0.206 0.000 0.904 257 L HN 0.321 nan 8.230 nan 0.000 0.435 258 S N -1.024 114.594 115.700 -0.137 0.000 2.359 258 S HA -0.254 4.216 4.470 0.001 0.000 0.224 258 S C 1.903 176.510 174.600 0.012 0.000 1.035 258 S CA 1.450 59.668 58.200 0.030 0.000 1.018 258 S CB -0.430 62.838 63.200 0.113 0.000 0.876 258 S HN 0.372 nan 8.310 nan 0.000 0.448 259 Y N 1.197 121.405 120.300 -0.154 0.000 2.242 259 Y HA -0.189 4.361 4.550 0.001 0.000 0.291 259 Y C 2.630 178.467 175.900 -0.105 0.000 1.137 259 Y CA 0.635 58.661 58.100 -0.123 0.000 1.181 259 Y CB -0.670 37.624 38.460 -0.276 0.000 0.989 259 Y HN 0.267 nan 8.280 nan 0.000 0.527 260 C N -0.235 119.005 119.300 -0.099 0.000 2.413 260 C HA -0.219 4.241 4.460 0.001 0.000 0.276 260 C C 2.518 177.476 174.990 -0.053 0.000 1.248 260 C CA 1.764 60.730 59.018 -0.086 0.000 1.742 260 C CB -1.488 26.200 27.740 -0.087 0.000 2.017 260 C HN 0.656 nan 8.230 nan 0.000 0.481 261 H N 0.660 119.745 119.070 0.025 0.000 2.357 261 H HA -0.119 4.438 4.556 0.001 0.000 0.301 261 H C 2.492 177.802 175.328 -0.030 0.000 1.082 261 H CA 1.707 57.766 56.048 0.018 0.000 1.342 261 H CB -0.119 29.665 29.762 0.036 0.000 1.389 261 H HN 0.593 nan 8.280 nan 0.000 0.511 262 S N 0.746 116.466 115.700 0.033 0.000 2.406 262 S HA -0.050 4.420 4.470 0.001 0.000 0.228 262 S C 1.615 176.142 174.600 -0.121 0.000 1.020 262 S CA 0.764 58.937 58.200 -0.045 0.000 0.965 262 S CB 0.108 63.266 63.200 -0.070 0.000 0.798 262 S HN 0.300 nan 8.310 nan 0.000 0.488 263 K N 0.624 120.898 120.400 -0.210 0.000 2.372 263 K HA 0.292 4.613 4.320 0.001 0.000 0.200 263 K C -0.316 176.232 176.600 -0.086 0.000 1.022 263 K CA -0.253 55.913 56.287 -0.201 0.000 1.125 263 K CB 0.202 32.480 32.500 -0.370 0.000 0.855 263 K HN 0.273 nan 8.250 nan 0.000 0.524 264 R N 0.415 120.896 120.500 -0.033 0.000 3.422 264 R HA -0.122 4.218 4.340 0.001 0.000 0.267 264 R C -0.723 175.590 176.300 0.022 0.000 1.074 264 R CA 0.163 56.270 56.100 0.010 0.000 0.718 264 R CB -2.329 27.969 30.300 -0.003 0.000 1.157 264 R HN -0.066 nan 8.270 nan 0.000 0.440 265 V N 2.114 122.053 119.914 0.042 0.000 2.385 265 V HA 0.255 4.375 4.120 0.001 0.000 0.269 265 V C 1.134 177.324 176.094 0.159 0.000 1.043 265 V CA -0.394 61.956 62.300 0.084 0.000 0.906 265 V CB 1.283 33.168 31.823 0.103 0.000 0.995 265 V HN 0.178 nan 8.190 nan 0.000 0.467 266 I N 6.200 126.849 120.570 0.130 0.000 2.556 266 I HA 0.261 4.431 4.170 0.001 0.000 0.284 266 I C 0.407 176.671 176.117 0.246 0.000 1.114 266 I CA 0.310 61.675 61.300 0.107 0.000 1.418 266 I CB 0.234 38.241 38.000 0.010 0.000 1.394 266 I HN 0.885 nan 8.210 nan 0.000 0.552 267 H N 4.379 123.475 119.070 0.044 0.000 2.865 267 H HA 0.646 5.202 4.556 0.001 0.000 0.372 267 H C -0.328 174.857 175.328 -0.238 0.000 1.173 267 H CA -1.069 54.912 56.048 -0.112 0.000 1.147 267 H CB 1.427 31.058 29.762 -0.218 0.000 1.805 267 H HN 0.407 nan 8.280 nan 0.000 0.553 268 R N -0.095 120.155 120.500 -0.418 0.000 2.435 268 R HA 0.155 4.496 4.340 0.001 0.000 0.221 268 R C -0.730 175.137 176.300 -0.722 0.000 0.885 268 R CA 0.197 55.943 56.100 -0.590 0.000 1.018 268 R CB 0.831 30.927 30.300 -0.340 0.000 1.259 268 R HN 0.684 nan 8.270 nan 0.000 0.597 269 D N 0.581 120.754 120.400 -0.378 0.000 2.362 269 D HA 0.116 4.757 4.640 0.001 0.000 0.228 269 D C -1.213 175.059 176.300 -0.046 0.000 1.326 269 D CA -0.195 53.687 54.000 -0.197 0.000 0.927 269 D CB 0.692 41.462 40.800 -0.049 0.000 1.501 269 D HN -0.121 nan 8.370 nan 0.000 0.519 270 I N 4.065 124.658 120.570 0.040 0.000 2.379 270 I HA 0.254 4.424 4.170 0.001 0.000 0.290 270 I C 0.512 176.660 176.117 0.051 0.000 1.063 270 I CA 0.258 61.593 61.300 0.058 0.000 1.351 270 I CB 0.055 38.118 38.000 0.106 0.000 1.410 270 I HN 0.432 nan 8.210 nan 0.000 0.505 271 K N 6.215 126.635 120.400 0.034 0.000 2.597 271 K HA 0.467 4.788 4.320 0.001 0.000 0.282 271 K C -2.926 173.723 176.600 0.081 0.000 0.975 271 K CA -1.277 55.034 56.287 0.040 0.000 0.867 271 K CB 1.408 33.919 32.500 0.018 0.000 1.465 271 K HN -0.116 nan 8.250 nan 0.000 0.417 272 P HA -0.189 nan 4.420 nan 0.000 0.217 272 P C 0.494 177.924 177.300 0.216 0.000 1.148 272 P CA 1.307 64.560 63.100 0.254 0.000 0.828 272 P CB 0.176 32.096 31.700 0.367 0.000 0.783 273 E N -0.962 119.299 120.200 0.101 0.000 2.265 273 E HA -0.130 4.220 4.350 0.001 0.000 0.196 273 E C 1.085 177.755 176.600 0.118 0.000 0.996 273 E CA 0.785 57.195 56.400 0.016 0.000 0.832 273 E CB -0.530 29.020 29.700 -0.251 0.000 0.756 273 E HN 0.452 nan 8.360 nan 0.000 0.491 274 N N -0.108 118.651 118.700 0.097 0.000 2.270 274 N HA 0.109 4.849 4.740 0.001 0.000 0.198 274 N C -0.593 174.993 175.510 0.127 0.000 1.117 274 N CA -0.208 52.940 53.050 0.162 0.000 0.845 274 N CB 0.510 39.023 38.487 0.043 0.000 0.980 274 N HN -0.048 nan 8.380 nan 0.000 0.486 275 L N 1.785 123.073 121.223 0.109 0.000 2.305 275 L HA 0.483 4.823 4.340 0.001 0.000 0.284 275 L C -0.536 176.342 176.870 0.013 0.000 1.013 275 L CA -0.510 54.354 54.840 0.040 0.000 0.819 275 L CB 1.537 43.623 42.059 0.045 0.000 1.227 275 L HN -0.081 nan 8.230 nan 0.000 0.417 276 L N 3.861 125.061 121.223 -0.039 0.000 2.331 276 L HA 0.623 4.964 4.340 0.001 0.000 0.268 276 L C -0.598 176.207 176.870 -0.109 0.000 1.015 276 L CA -0.782 54.013 54.840 -0.075 0.000 0.807 276 L CB 2.018 44.007 42.059 -0.117 0.000 1.293 276 L HN 0.437 nan 8.230 nan 0.000 0.451 277 L N 0.539 121.690 121.223 -0.120 0.000 2.356 277 L HA 0.550 4.891 4.340 0.001 0.000 0.277 277 L C 0.436 177.233 176.870 -0.121 0.000 0.996 277 L CA -0.476 54.296 54.840 -0.114 0.000 0.822 277 L CB 1.726 43.728 42.059 -0.095 0.000 1.256 277 L HN 0.655 nan 8.230 nan 0.000 0.413 278 G N 0.168 108.913 108.800 -0.090 0.000 2.588 278 G HA2 0.144 4.105 3.960 0.001 0.000 0.278 278 G HA3 0.144 4.105 3.960 0.001 0.000 0.278 278 G C 0.933 175.791 174.900 -0.070 0.000 1.307 278 G CA 0.117 45.167 45.100 -0.084 0.000 1.016 278 G HN 0.608 nan 8.290 nan 0.000 0.503 279 S N -0.800 114.869 115.700 -0.052 0.000 2.387 279 S HA -0.165 4.305 4.470 0.001 0.000 0.230 279 S C 1.796 176.380 174.600 -0.026 0.000 1.035 279 S CA 1.991 60.171 58.200 -0.033 0.000 1.014 279 S CB -0.426 62.769 63.200 -0.008 0.000 0.836 279 S HN 0.597 nan 8.310 nan 0.000 0.466 280 N N 0.070 118.757 118.700 -0.023 0.000 2.313 280 N HA 0.327 5.068 4.740 0.001 0.000 0.207 280 N C 0.826 176.321 175.510 -0.025 0.000 1.141 280 N CA 0.397 53.433 53.050 -0.022 0.000 0.830 280 N CB 0.432 38.908 38.487 -0.019 0.000 1.008 280 N HN 0.466 nan 8.380 nan 0.000 0.481 281 G N 1.411 110.196 108.800 -0.025 0.000 2.153 281 G HA2 -0.317 3.644 3.960 0.001 0.000 0.252 281 G HA3 -0.317 3.644 3.960 0.001 0.000 0.252 281 G C -0.116 174.803 174.900 0.032 0.000 0.994 281 G CA 0.177 45.271 45.100 -0.010 0.000 0.698 281 G HN 0.522 nan 8.290 nan 0.000 0.521 282 E N 0.575 120.781 120.200 0.011 0.000 2.338 282 E HA 0.404 4.755 4.350 0.001 0.000 0.272 282 E C 0.473 177.070 176.600 -0.005 0.000 1.029 282 E CA -0.857 55.560 56.400 0.028 0.000 0.872 282 E CB 1.698 31.402 29.700 0.007 0.000 1.015 282 E HN 0.582 nan 8.360 nan 0.000 0.417 283 L N 2.390 123.609 121.223 -0.007 0.000 2.416 283 L HA 0.226 4.567 4.340 0.001 0.000 0.272 283 L C -0.384 176.459 176.870 -0.045 0.000 1.161 283 L CA -0.046 54.727 54.840 -0.112 0.000 0.845 283 L CB 0.363 42.311 42.059 -0.185 0.000 1.119 283 L HN 0.519 nan 8.230 nan 0.000 0.464 284 K N 6.193 126.558 120.400 -0.059 0.000 2.507 284 K HA 0.436 4.756 4.320 0.001 0.000 0.252 284 K C -0.980 175.606 176.600 -0.023 0.000 0.943 284 K CA -0.598 55.678 56.287 -0.018 0.000 0.808 284 K CB 2.095 34.583 32.500 -0.020 0.000 1.142 284 K HN 0.549 nan 8.250 nan 0.000 0.426 285 I N 2.169 122.728 120.570 -0.018 0.000 2.618 285 I HA -0.036 4.134 4.170 0.001 0.000 0.284 285 I C 0.758 176.844 176.117 -0.052 0.000 1.146 285 I CA 0.566 61.815 61.300 -0.085 0.000 1.425 285 I CB 0.960 38.862 38.000 -0.163 0.000 1.383 285 I HN 0.828 nan 8.210 nan 0.000 0.562 286 A N 4.870 127.607 122.820 -0.138 0.000 2.630 286 A HA 0.116 4.437 4.320 0.001 0.000 0.287 286 A C 0.206 177.689 177.584 -0.168 0.000 1.040 286 A CA -0.409 51.601 52.037 -0.045 0.000 0.971 286 A CB -0.089 18.930 19.000 0.031 0.000 1.241 286 A HN 0.745 nan 8.150 nan 0.000 0.558 287 D N -0.037 120.058 120.400 -0.509 0.000 2.845 287 D HA 0.211 4.851 4.640 0.001 0.000 0.235 287 D C 0.034 176.080 176.300 -0.424 0.000 1.158 287 D CA -0.278 53.533 54.000 -0.314 0.000 0.990 287 D CB -0.543 40.139 40.800 -0.196 0.000 1.094 287 D HN 0.390 nan 8.370 nan 0.000 0.486 288 F N 0.035 120.050 119.950 0.109 0.000 2.680 288 F HA 0.270 4.798 4.527 0.001 0.000 0.290 288 F C 2.043 177.895 175.800 0.088 0.000 1.114 288 F CA -0.478 57.564 58.000 0.070 0.000 1.333 288 F CB 0.319 39.348 39.000 0.048 0.000 1.091 288 F HN 0.185 nan 8.300 nan 0.000 0.606 289 G N -0.153 108.815 108.800 0.279 0.000 2.594 289 G HA2 0.206 4.167 3.960 0.001 0.000 0.243 289 G HA3 0.206 4.167 3.960 0.001 0.000 0.243 289 G C -1.039 174.053 174.900 0.320 0.000 1.229 289 G CA -0.165 45.076 45.100 0.236 0.000 0.843 289 G HN 0.298 nan 8.290 nan 0.000 0.578 301 T N -0.211 114.349 114.554 0.010 0.000 2.888 301 T HA 0.672 5.023 4.350 0.001 0.000 0.288 301 T C 0.903 175.612 174.700 0.015 0.000 1.063 301 T CA -0.885 61.222 62.100 0.011 0.000 1.010 301 T CB 1.217 70.100 68.868 0.026 0.000 1.214 301 T HN 0.270 nan 8.240 nan 0.000 0.533 302 L N 0.270 121.508 121.223 0.025 0.000 2.353 302 L HA 0.171 4.512 4.340 0.001 0.000 0.220 302 L C 1.908 178.789 176.870 0.019 0.000 1.133 302 L CA 1.447 56.308 54.840 0.034 0.000 0.798 302 L CB -0.767 41.322 42.059 0.051 0.000 0.922 302 L HN 0.903 nan 8.230 nan 0.000 0.445 303 C N -0.300 119.012 119.300 0.019 0.000 2.906 303 C HA 0.709 5.170 4.460 0.001 0.000 0.274 303 C C 1.248 176.247 174.990 0.015 0.000 1.257 303 C CA 0.007 59.032 59.018 0.012 0.000 1.695 303 C CB -1.572 26.179 27.740 0.018 0.000 1.958 303 C HN 0.798 nan 8.230 nan 0.000 0.619 304 G N 0.352 109.163 108.800 0.018 0.000 2.352 304 G HA2 -0.013 3.947 3.960 0.001 0.000 0.324 304 G HA3 -0.013 3.947 3.960 0.001 0.000 0.324 304 G C -0.665 174.263 174.900 0.046 0.000 1.249 304 G CA -0.443 44.671 45.100 0.023 0.000 1.053 304 G HN 0.043 nan 8.290 nan 0.000 0.492 305 T N 1.535 116.135 114.554 0.077 0.000 2.794 305 T HA 0.367 4.718 4.350 0.001 0.000 0.296 305 T C 1.770 176.566 174.700 0.160 0.000 0.949 305 T CA 0.409 62.584 62.100 0.126 0.000 1.101 305 T CB 1.414 70.383 68.868 0.168 0.000 0.905 305 T HN 1.016 nan 8.240 nan 0.000 0.516 306 L N 3.571 124.847 121.223 0.087 0.000 1.997 306 L HA -0.186 4.154 4.340 0.001 0.000 0.216 306 L C 2.072 178.936 176.870 -0.010 0.000 1.074 306 L CA 2.022 56.885 54.840 0.038 0.000 0.763 306 L CB -0.508 41.558 42.059 0.012 0.000 0.890 306 L HN 0.651 nan 8.230 nan 0.000 0.434 307 D N -1.614 118.738 120.400 -0.081 0.000 2.271 307 D HA -0.227 4.414 4.640 0.001 0.000 0.207 307 D C 1.516 177.492 176.300 -0.540 0.000 0.983 307 D CA 1.567 55.362 54.000 -0.341 0.000 0.878 307 D CB -0.021 40.471 40.800 -0.515 0.000 0.920 307 D HN 0.554 nan 8.370 nan 0.000 0.479 308 Y N -0.183 120.113 120.300 -0.006 0.000 2.458 308 Y HA 0.245 4.795 4.550 0.001 0.000 0.256 308 Y C 0.923 176.819 175.900 -0.008 0.000 1.159 308 Y CA -0.250 57.845 58.100 -0.008 0.000 1.261 308 Y CB 0.373 38.827 38.460 -0.010 0.000 1.119 308 Y HN -0.217 nan 8.280 nan 0.000 0.524 309 L N 3.670 124.939 121.223 0.076 0.000 2.326 309 L HA 0.315 4.655 4.340 0.001 0.000 0.278 309 L C -1.978 174.903 176.870 0.020 0.000 1.092 309 L CA -2.036 52.835 54.840 0.051 0.000 0.810 309 L CB 0.537 42.623 42.059 0.045 0.000 1.153 309 L HN -0.069 nan 8.230 nan 0.000 0.439 310 P HA 0.275 nan 4.420 nan 0.000 0.276 310 P C -2.403 174.896 177.300 -0.002 0.000 1.252 310 P CA -1.724 61.377 63.100 0.002 0.000 0.802 310 P CB 0.476 32.175 31.700 -0.001 0.000 1.035 311 P HA -0.188 nan 4.420 nan 0.000 0.216 311 P C 1.505 178.792 177.300 -0.021 0.000 1.150 311 P CA 1.522 64.617 63.100 -0.008 0.000 0.843 311 P CB -0.098 31.594 31.700 -0.013 0.000 0.787 312 E N -0.470 119.710 120.200 -0.033 0.000 2.204 312 E HA -0.172 4.179 4.350 0.001 0.000 0.195 312 E C 1.768 178.328 176.600 -0.066 0.000 0.990 312 E CA 1.274 57.638 56.400 -0.060 0.000 0.821 312 E CB -1.039 28.627 29.700 -0.056 0.000 0.750 312 E HN 0.311 nan 8.360 nan 0.000 0.477 313 M N 0.855 120.439 119.600 -0.027 0.000 2.160 313 M HA 0.028 4.508 4.480 0.001 0.000 0.264 313 M C 2.675 179.002 176.300 0.045 0.000 1.073 313 M CA 1.387 56.685 55.300 -0.004 0.000 1.142 313 M CB -0.341 32.266 32.600 0.012 0.000 1.358 313 M HN 0.164 nan 8.290 nan 0.000 0.422 314 I N -1.975 118.635 120.570 0.067 0.000 2.761 314 I HA -0.083 4.087 4.170 0.001 0.000 0.261 314 I C 1.092 177.368 176.117 0.264 0.000 1.198 314 I CA 1.341 62.734 61.300 0.155 0.000 1.482 314 I CB -0.410 37.654 38.000 0.106 0.000 1.100 314 I HN 0.198 nan 8.210 nan 0.000 0.445 315 E N 1.728 121.964 120.200 0.059 0.000 2.476 315 E HA 0.182 4.532 4.350 0.001 0.000 0.191 315 E C 1.162 177.291 176.600 -0.785 0.000 1.064 315 E CA 0.376 56.705 56.400 -0.118 0.000 0.866 315 E CB 0.151 29.786 29.700 -0.107 0.000 0.952 315 E HN 0.696 nan 8.360 nan 0.000 0.492 316 G N 2.279 110.649 108.800 -0.716 0.000 2.295 316 G HA2 -0.350 3.611 3.960 0.001 0.000 0.287 316 G HA3 -0.350 3.611 3.960 0.001 0.000 0.287 316 G C 0.388 174.863 174.900 -0.707 0.000 1.055 316 G CA 0.179 44.577 45.100 -1.169 0.000 0.922 316 G HN 0.264 nan 8.290 nan 0.000 0.503 317 R N -0.662 119.612 120.500 -0.377 0.000 2.694 317 R HA 0.340 4.680 4.340 0.001 0.000 0.334 317 R C 1.634 177.850 176.300 -0.140 0.000 1.143 317 R CA -0.352 55.601 56.100 -0.244 0.000 1.073 317 R CB 0.171 30.361 30.300 -0.184 0.000 1.366 317 R HN 0.368 nan 8.270 nan 0.000 0.577 318 M N -0.298 119.241 119.600 -0.101 0.000 2.371 318 M HA 0.117 4.597 4.480 0.001 0.000 0.246 318 M C -0.051 176.188 176.300 -0.101 0.000 1.103 318 M CA 0.345 55.593 55.300 -0.085 0.000 1.010 318 M CB 0.027 32.568 32.600 -0.098 0.000 1.457 318 M HN 0.152 nan 8.290 nan 0.000 0.486 319 H N 2.820 121.766 119.070 -0.206 0.000 3.092 319 H HA 0.124 4.681 4.556 0.001 0.000 0.263 319 H C -0.246 175.018 175.328 -0.107 0.000 1.611 319 H CA -0.328 55.609 56.048 -0.185 0.000 1.457 319 H CB 0.188 29.747 29.762 -0.338 0.000 1.731 319 H HN 0.322 nan 8.280 nan 0.000 0.532 320 D N 0.816 121.204 120.400 -0.021 0.000 2.478 320 D HA -0.065 4.576 4.640 0.001 0.000 0.274 320 D C 1.285 177.565 176.300 -0.034 0.000 1.234 320 D CA -0.665 53.319 54.000 -0.026 0.000 1.069 320 D CB 0.646 41.400 40.800 -0.077 0.000 1.113 320 D HN 0.366 nan 8.370 nan 0.000 0.571 321 E N -0.609 119.445 120.200 -0.243 0.000 2.058 321 E HA -0.228 4.122 4.350 0.001 0.000 0.194 321 E C 1.670 178.237 176.600 -0.056 0.000 0.997 321 E CA 1.299 57.499 56.400 -0.333 0.000 0.801 321 E CB 0.148 29.574 29.700 -0.458 0.000 0.746 321 E HN 0.224 nan 8.360 nan 0.000 0.450 322 K N 0.111 120.479 120.400 -0.054 0.000 2.057 322 K HA -0.092 4.229 4.320 0.001 0.000 0.206 322 K C 2.226 178.838 176.600 0.021 0.000 1.050 322 K CA 0.946 57.228 56.287 -0.009 0.000 0.935 322 K CB -0.590 31.889 32.500 -0.035 0.000 0.715 322 K HN 0.134 nan 8.250 nan 0.000 0.439 323 V N 2.409 122.311 119.914 -0.021 0.000 2.287 323 V HA -0.253 3.867 4.120 0.001 0.000 0.248 323 V C 1.781 177.942 176.094 0.111 0.000 1.053 323 V CA 2.037 64.314 62.300 -0.038 0.000 1.027 323 V CB -0.480 31.225 31.823 -0.196 0.000 0.646 323 V HN 0.236 nan 8.190 nan 0.000 0.447 324 D N -0.195 120.309 120.400 0.174 0.000 2.182 324 D HA -0.133 4.508 4.640 0.001 0.000 0.201 324 D C 1.980 178.401 176.300 0.202 0.000 0.986 324 D CA 0.934 55.088 54.000 0.258 0.000 0.847 324 D CB -0.231 40.788 40.800 0.364 0.000 0.942 324 D HN 0.219 nan 8.370 nan 0.000 0.467 325 L N 0.268 121.595 121.223 0.174 0.000 2.012 325 L HA -0.149 4.191 4.340 0.001 0.000 0.210 325 L C 2.199 179.162 176.870 0.155 0.000 1.073 325 L CA 1.226 56.153 54.840 0.146 0.000 0.748 325 L CB -1.246 40.889 42.059 0.128 0.000 0.891 325 L HN 0.327 nan 8.230 nan 0.000 0.431 326 W N 0.254 121.558 121.300 0.006 0.000 2.335 326 W HA -0.226 4.435 4.660 0.001 0.000 0.311 326 W C 2.438 178.953 176.519 -0.006 0.000 1.213 326 W CA 1.823 59.161 57.345 -0.011 0.000 1.274 326 W CB -0.338 29.095 29.460 -0.044 0.000 1.148 326 W HN 0.176 nan 8.180 nan 0.000 0.498 327 S N 1.341 117.199 115.700 0.262 0.000 2.370 327 S HA -0.250 4.221 4.470 0.001 0.000 0.226 327 S C 1.726 176.328 174.600 0.003 0.000 1.033 327 S CA 1.644 59.938 58.200 0.157 0.000 1.011 327 S CB -0.880 62.447 63.200 0.212 0.000 0.852 327 S HN 0.237 nan 8.310 nan 0.000 0.457 328 L N 1.875 123.108 121.223 0.018 0.000 2.046 328 L HA 0.009 4.350 4.340 0.001 0.000 0.208 328 L C 2.311 179.120 176.870 -0.102 0.000 1.077 328 L CA 1.830 56.658 54.840 -0.019 0.000 0.747 328 L CB -1.267 40.816 42.059 0.040 0.000 0.896 328 L HN 0.326 nan 8.230 nan 0.000 0.432 329 G N -1.360 107.342 108.800 -0.164 0.000 2.421 329 G HA2 -0.204 3.756 3.960 0.001 0.000 0.216 329 G HA3 -0.204 3.756 3.960 0.001 0.000 0.216 329 G C 1.551 176.240 174.900 -0.352 0.000 1.171 329 G CA 1.037 45.976 45.100 -0.269 0.000 0.775 329 G HN 0.307 nan 8.290 nan 0.000 0.543 330 V N 0.683 120.345 119.914 -0.420 0.000 2.287 330 V HA -0.144 3.977 4.120 0.001 0.000 0.248 330 V C 2.890 178.815 176.094 -0.282 0.000 1.053 330 V CA 1.433 63.504 62.300 -0.381 0.000 1.027 330 V CB -0.460 31.218 31.823 -0.243 0.000 0.646 330 V HN 0.232 nan 8.190 nan 0.000 0.447 331 L N -0.667 120.376 121.223 -0.301 0.000 2.046 331 L HA -0.160 4.181 4.340 0.001 0.000 0.208 331 L C 2.566 179.023 176.870 -0.689 0.000 1.077 331 L CA 1.970 56.479 54.840 -0.552 0.000 0.747 331 L CB -1.267 40.480 42.059 -0.519 0.000 0.896 331 L HN 0.473 nan 8.230 nan 0.000 0.432 332 C N -1.399 117.716 119.300 -0.308 0.000 2.413 332 C HA -0.272 4.188 4.460 0.001 0.000 0.276 332 C C 2.879 177.854 174.990 -0.025 0.000 1.236 332 C CA 0.762 59.736 59.018 -0.073 0.000 1.735 332 C CB -0.761 26.965 27.740 -0.023 0.000 2.031 332 C HN 0.615 nan 8.230 nan 0.000 0.474 333 Y N 1.455 121.635 120.300 -0.201 0.000 2.097 333 Y HA -0.192 4.359 4.550 0.001 0.000 0.282 333 Y C 2.484 178.316 175.900 -0.113 0.000 1.152 333 Y CA 2.526 60.529 58.100 -0.162 0.000 1.136 333 Y CB -0.709 37.544 38.460 -0.344 0.000 0.975 333 Y HN 0.497 nan 8.280 nan 0.000 0.498 334 E N -0.749 119.481 120.200 0.051 0.000 2.077 334 E HA -0.207 4.143 4.350 0.001 0.000 0.193 334 E C 1.996 178.622 176.600 0.044 0.000 0.989 334 E CA 1.418 57.831 56.400 0.022 0.000 0.800 334 E CB -0.331 29.339 29.700 -0.050 0.000 0.746 334 E HN 0.434 nan 8.360 nan 0.000 0.452 335 F N 0.732 120.687 119.950 0.008 0.000 2.126 335 F HA -0.156 4.372 4.527 0.001 0.000 0.299 335 F C 2.172 177.946 175.800 -0.044 0.000 1.096 335 F CA 0.938 58.937 58.000 -0.002 0.000 1.255 335 F CB -0.751 38.462 39.000 0.355 0.000 0.997 335 F HN 0.100 nan 8.300 nan 0.000 0.479 336 L N -1.417 119.927 121.223 0.200 0.000 2.209 336 L HA -0.085 4.255 4.340 0.001 0.000 0.207 336 L C 2.101 179.046 176.870 0.125 0.000 1.094 336 L CA 0.465 55.399 54.840 0.157 0.000 0.790 336 L CB -0.389 41.737 42.059 0.113 0.000 0.932 336 L HN -0.083 nan 8.230 nan 0.000 0.447 337 V N -1.282 118.618 119.914 -0.024 0.000 2.795 337 V HA 0.276 4.396 4.120 0.001 0.000 0.243 337 V C 1.591 177.710 176.094 0.042 0.000 1.069 337 V CA 1.129 63.441 62.300 0.020 0.000 1.089 337 V CB 0.368 31.979 31.823 -0.353 0.000 0.756 337 V HN 0.582 nan 8.190 nan 0.000 0.471 338 G N 0.698 109.487 108.800 -0.019 0.000 2.192 338 G HA2 -0.175 3.785 3.960 0.001 0.000 0.193 338 G HA3 -0.175 3.785 3.960 0.001 0.000 0.193 338 G C 0.081 174.987 174.900 0.010 0.000 0.999 338 G CA 0.140 45.214 45.100 -0.042 0.000 0.659 338 G HN 0.608 nan 8.290 nan 0.000 0.503 339 M N -1.282 118.356 119.600 0.064 0.000 2.520 339 M HA 0.716 5.197 4.480 0.001 0.000 0.280 339 M C -3.217 173.157 176.300 0.123 0.000 1.232 339 M CA -2.343 53.010 55.300 0.088 0.000 0.892 339 M CB 2.379 35.032 32.600 0.088 0.000 1.728 339 M HN -0.085 nan 8.290 nan 0.000 0.475 340 P HA 0.238 nan 4.420 nan 0.000 0.272 340 P C -2.259 174.862 177.300 -0.299 0.000 1.223 340 P CA -0.961 62.092 63.100 -0.078 0.000 0.784 340 P CB -0.079 31.586 31.700 -0.058 0.000 0.923 341 P HA -0.067 nan 4.420 nan 0.000 0.222 341 P C 0.527 177.230 177.300 -0.995 0.000 1.147 341 P CA 1.520 63.696 63.100 -1.540 0.000 0.790 341 P CB -0.177 29.950 31.700 -2.620 0.000 0.780 342 F N -0.563 119.238 119.950 -0.248 0.000 2.639 342 F HA 0.288 4.815 4.527 0.001 0.000 0.302 342 F C 1.066 176.841 175.800 -0.041 0.000 1.097 342 F CA -1.118 56.820 58.000 -0.103 0.000 1.294 342 F CB -0.548 38.419 39.000 -0.056 0.000 1.027 342 F HN -0.131 nan 8.300 nan 0.000 0.550 343 E N 1.987 122.220 120.200 0.055 0.000 2.415 343 E HA 0.414 4.764 4.350 0.001 0.000 0.263 343 E C -0.324 176.327 176.600 0.085 0.000 0.995 343 E CA -0.011 56.431 56.400 0.071 0.000 0.915 343 E CB 0.621 30.352 29.700 0.050 0.000 0.951 343 E HN 0.293 nan 8.360 nan 0.000 0.449 344 A N 3.494 126.372 122.820 0.095 0.000 2.593 344 A HA 0.229 4.550 4.320 0.001 0.000 0.290 344 A C -0.205 177.451 177.584 0.120 0.000 1.126 344 A CA -0.524 51.576 52.037 0.106 0.000 0.695 344 A CB 1.048 20.107 19.000 0.099 0.000 1.290 344 A HN 0.905 nan 8.150 nan 0.000 0.414 345 H N 0.597 119.692 119.070 0.041 0.000 2.387 345 H HA 0.016 4.573 4.556 0.001 0.000 0.299 345 H C 1.119 176.473 175.328 0.043 0.000 1.090 345 H CA 2.561 58.632 56.048 0.039 0.000 1.332 345 H CB 0.157 29.934 29.762 0.026 0.000 1.386 345 H HN 0.762 nan 8.280 nan 0.000 0.516 346 T N -2.274 112.256 114.554 -0.041 0.000 2.925 346 T HA 0.163 4.513 4.350 0.001 0.000 0.285 346 T C 1.191 175.880 174.700 -0.017 0.000 1.021 346 T CA -0.345 61.686 62.100 -0.115 0.000 1.042 346 T CB 0.897 69.674 68.868 -0.152 0.000 1.037 346 T HN 0.399 nan 8.240 nan 0.000 0.481 347 Y N 1.357 121.682 120.300 0.042 0.000 2.224 347 Y HA -0.073 4.477 4.550 0.001 0.000 0.289 347 Y C 2.304 178.386 175.900 0.303 0.000 1.146 347 Y CA 1.233 59.426 58.100 0.156 0.000 1.182 347 Y CB -1.139 37.436 38.460 0.193 0.000 0.983 347 Y HN 0.589 nan 8.280 nan 0.000 0.524 348 Q N 0.515 120.098 119.800 -0.362 0.000 2.084 348 Q HA -0.185 4.155 4.340 0.001 0.000 0.202 348 Q C 2.234 178.251 176.000 0.028 0.000 0.978 348 Q CA 1.954 57.641 55.803 -0.194 0.000 0.844 348 Q CB -0.283 28.215 28.738 -0.400 0.000 0.898 348 Q HN 0.572 nan 8.270 nan 0.000 0.426 349 E N -0.239 119.960 120.200 -0.002 0.000 2.106 349 E HA -0.114 4.237 4.350 0.001 0.000 0.192 349 E C 1.717 178.376 176.600 0.099 0.000 0.984 349 E CA 1.615 58.042 56.400 0.046 0.000 0.806 349 E CB -0.245 29.477 29.700 0.037 0.000 0.750 349 E HN 0.306 nan 8.360 nan 0.000 0.458 350 T N -0.160 114.464 114.554 0.118 0.000 2.708 350 T HA -0.151 4.200 4.350 0.001 0.000 0.266 350 T C 1.362 176.106 174.700 0.074 0.000 1.037 350 T CA 1.495 63.660 62.100 0.108 0.000 1.146 350 T CB -0.609 68.308 68.868 0.082 0.000 0.865 350 T HN 0.233 nan 8.240 nan 0.000 0.435 351 Y N 1.361 121.680 120.300 0.032 0.000 2.081 351 Y HA -0.210 4.341 4.550 0.001 0.000 0.280 351 Y C 2.841 178.721 175.900 -0.033 0.000 1.163 351 Y CA 1.685 59.785 58.100 0.000 0.000 1.135 351 Y CB -0.249 38.231 38.460 0.034 0.000 0.970 351 Y HN 0.018 nan 8.280 nan 0.000 0.498 352 R N 0.375 120.973 120.500 0.163 0.000 2.096 352 R HA -0.230 4.110 4.340 0.001 0.000 0.240 352 R C 2.312 178.642 176.300 0.049 0.000 1.139 352 R CA 2.022 58.170 56.100 0.080 0.000 0.952 352 R CB -0.212 30.124 30.300 0.060 0.000 0.854 352 R HN 0.319 nan 8.270 nan 0.000 0.436 353 R N -0.054 120.485 120.500 0.066 0.000 2.081 353 R HA -0.080 4.260 4.340 0.001 0.000 0.235 353 R C 2.380 178.609 176.300 -0.118 0.000 1.131 353 R CA 1.660 57.825 56.100 0.107 0.000 0.960 353 R CB -0.323 30.130 30.300 0.256 0.000 0.856 353 R HN 0.300 nan 8.270 nan 0.000 0.436 354 I N 0.170 120.524 120.570 -0.360 0.000 2.142 354 I HA -0.292 3.879 4.170 0.001 0.000 0.240 354 I C 2.199 178.129 176.117 -0.312 0.000 1.078 354 I CA 1.327 62.206 61.300 -0.703 0.000 1.343 354 I CB -0.304 37.389 38.000 -0.512 0.000 1.046 354 I HN 0.082 nan 8.210 nan 0.000 0.405 355 S N 0.292 115.916 115.700 -0.128 0.000 2.382 355 S HA -0.104 4.367 4.470 0.001 0.000 0.228 355 S C 1.960 176.594 174.600 0.057 0.000 1.027 355 S CA 1.078 59.281 58.200 0.005 0.000 0.991 355 S CB -0.194 63.025 63.200 0.032 0.000 0.823 355 S HN 0.313 nan 8.310 nan 0.000 0.469 356 R N 0.955 121.471 120.500 0.026 0.000 2.307 356 R HA 0.122 4.463 4.340 0.001 0.000 0.199 356 R C 0.400 176.770 176.300 0.117 0.000 1.000 356 R CA 0.117 56.242 56.100 0.043 0.000 1.023 356 R CB -0.562 29.765 30.300 0.046 0.000 0.908 356 R HN 0.281 nan 8.270 nan 0.000 0.473 357 V N 1.787 121.801 119.914 0.167 0.000 5.691 357 V HA -0.250 3.870 4.120 0.001 0.000 0.288 357 V C 0.200 176.591 176.094 0.496 0.000 0.615 357 V CA 1.349 63.873 62.300 0.374 0.000 0.619 357 V CB -1.838 30.248 31.823 0.438 0.000 0.296 357 V HN 0.421 nan 8.190 nan 0.000 0.834 358 E N 1.730 122.211 120.200 0.468 0.000 2.081 358 E HA 0.647 4.998 4.350 0.001 0.000 0.276 358 E C -0.371 176.474 176.600 0.408 0.000 0.950 358 E CA -0.708 55.880 56.400 0.313 0.000 0.776 358 E CB 0.911 30.713 29.700 0.169 0.000 1.094 358 E HN 0.616 nan 8.360 nan 0.000 0.402 359 F N 0.492 120.412 119.950 -0.050 0.000 2.741 359 F HA 0.605 5.133 4.527 0.001 0.000 0.313 359 F C -1.287 174.338 175.800 -0.291 0.000 1.153 359 F CA -0.959 56.872 58.000 -0.282 0.000 0.931 359 F CB 1.242 39.818 39.000 -0.707 0.000 1.335 359 F HN 0.130 nan 8.300 nan 0.000 0.460 360 T N -1.089 113.314 114.554 -0.253 0.000 2.900 360 T HA 0.703 5.054 4.350 0.001 0.000 0.295 360 T C -1.311 173.314 174.700 -0.125 0.000 1.044 360 T CA -0.587 61.351 62.100 -0.270 0.000 0.995 360 T CB 1.495 70.298 68.868 -0.107 0.000 1.072 360 T HN 0.559 nan 8.240 nan 0.000 0.473 361 F N 2.349 122.298 119.950 -0.000 0.000 2.404 361 F HA 0.488 5.015 4.527 0.001 0.000 0.345 361 F C -1.773 173.913 175.800 -0.191 0.000 1.110 361 F CA -1.993 55.985 58.000 -0.037 0.000 1.130 361 F CB 0.961 39.910 39.000 -0.085 0.000 1.129 361 F HN 0.416 nan 8.300 nan 0.000 0.500 362 P HA 0.056 nan 4.420 nan 0.000 0.270 362 P C -0.079 176.946 177.300 -0.459 0.000 1.223 362 P CA -0.066 62.773 63.100 -0.434 0.000 0.785 362 P CB 0.758 31.870 31.700 -0.979 0.000 0.923 363 D N -0.088 120.131 120.400 -0.302 0.000 2.182 363 D HA -0.151 4.490 4.640 0.001 0.000 0.201 363 D C 1.343 177.570 176.300 -0.122 0.000 0.986 363 D CA 1.178 55.091 54.000 -0.146 0.000 0.847 363 D CB -0.526 40.257 40.800 -0.028 0.000 0.942 363 D HN 0.540 nan 8.370 nan 0.000 0.467 364 F N -0.649 119.301 119.950 0.000 0.000 2.699 364 F HA 0.119 4.646 4.527 0.001 0.000 0.298 364 F C 0.364 176.152 175.800 -0.020 0.000 1.154 364 F CA -0.174 57.823 58.000 -0.005 0.000 1.457 364 F CB -0.682 38.319 39.000 0.001 0.000 1.106 364 F HN -0.311 nan 8.300 nan 0.000 0.585 365 V N 2.924 122.713 119.914 -0.208 0.000 2.427 365 V HA 0.141 4.262 4.120 0.001 0.000 0.268 365 V C 0.838 176.821 176.094 -0.184 0.000 1.046 365 V CA -0.437 61.768 62.300 -0.158 0.000 0.970 365 V CB 0.324 31.980 31.823 -0.279 0.000 1.001 365 V HN 0.462 nan 8.190 nan 0.000 0.476 366 T N 0.814 115.308 114.554 -0.100 0.000 2.813 366 T HA 0.150 4.501 4.350 0.001 0.000 0.297 366 T C 1.122 175.706 174.700 -0.195 0.000 1.036 366 T CA -0.009 62.048 62.100 -0.071 0.000 1.044 366 T CB 1.064 69.984 68.868 0.087 0.000 0.993 366 T HN 0.764 nan 8.240 nan 0.000 0.535 367 E N 1.372 121.501 120.200 -0.118 0.000 2.097 367 E HA -0.154 4.196 4.350 0.001 0.000 0.196 367 E C 2.202 178.722 176.600 -0.134 0.000 1.000 367 E CA 1.584 57.906 56.400 -0.130 0.000 0.804 367 E CB -0.936 28.736 29.700 -0.046 0.000 0.740 367 E HN 0.921 nan 8.360 nan 0.000 0.454 368 G N 0.353 109.126 108.800 -0.044 0.000 2.402 368 G HA2 -0.221 3.739 3.960 0.001 0.000 0.216 368 G HA3 -0.221 3.739 3.960 0.001 0.000 0.216 368 G C 1.631 176.265 174.900 -0.444 0.000 1.162 368 G CA 0.851 45.975 45.100 0.041 0.000 0.777 368 G HN 0.414 nan 8.290 nan 0.000 0.539 369 A N 0.795 122.999 122.820 -1.027 0.000 1.930 369 A HA 0.032 4.353 4.320 0.001 0.000 0.217 369 A C 2.431 179.578 177.584 -0.728 0.000 1.175 369 A CA 1.479 52.703 52.037 -1.355 0.000 0.627 369 A CB -0.351 17.942 19.000 -1.177 0.000 0.815 369 A HN 0.344 nan 8.150 nan 0.000 0.443 370 R N -0.613 119.485 120.500 -0.671 0.000 2.081 370 R HA -0.169 4.171 4.340 0.001 0.000 0.235 370 R C 1.971 178.104 176.300 -0.278 0.000 1.131 370 R CA 1.662 57.299 56.100 -0.771 0.000 0.960 370 R CB -0.470 29.259 30.300 -0.951 0.000 0.856 370 R HN 0.679 nan 8.270 nan 0.000 0.436 371 D N 0.668 120.959 120.400 -0.182 0.000 2.097 371 D HA -0.147 4.493 4.640 0.001 0.000 0.195 371 D C 1.889 178.192 176.300 0.006 0.000 0.989 371 D CA 0.804 54.807 54.000 0.004 0.000 0.827 371 D CB 0.057 40.937 40.800 0.133 0.000 0.966 371 D HN 0.060 nan 8.370 nan 0.000 0.456 372 L N 0.205 121.294 121.223 -0.223 0.000 1.970 372 L HA -0.174 4.166 4.340 0.001 0.000 0.212 372 L C 2.392 179.166 176.870 -0.161 0.000 1.071 372 L CA 1.342 55.940 54.840 -0.403 0.000 0.751 372 L CB -0.376 41.291 42.059 -0.654 0.000 0.889 372 L HN 0.220 nan 8.230 nan 0.000 0.432 373 I N -0.697 119.801 120.570 -0.121 0.000 2.163 373 I HA -0.329 3.841 4.170 0.001 0.000 0.243 373 I C 2.564 178.733 176.117 0.087 0.000 1.085 373 I CA 1.494 62.798 61.300 0.006 0.000 1.347 373 I CB -0.287 37.831 38.000 0.196 0.000 1.044 373 I HN 0.225 nan 8.210 nan 0.000 0.408 374 S N 0.215 116.050 115.700 0.226 0.000 2.399 374 S HA -0.128 4.343 4.470 0.001 0.000 0.231 374 S C 1.978 176.665 174.600 0.145 0.000 1.022 374 S CA 1.130 59.486 58.200 0.260 0.000 0.983 374 S CB -0.255 63.105 63.200 0.268 0.000 0.803 374 S HN 0.386 nan 8.310 nan 0.000 0.480 375 R N -0.010 120.548 120.500 0.097 0.000 2.236 375 R HA 0.136 4.476 4.340 0.001 0.000 0.208 375 R C 1.238 177.582 176.300 0.073 0.000 1.036 375 R CA 0.443 56.599 56.100 0.092 0.000 1.001 375 R CB -0.104 30.259 30.300 0.106 0.000 0.896 375 R HN 0.258 nan 8.270 nan 0.000 0.464 376 L N -0.015 121.223 121.223 0.024 0.000 2.168 376 L HA 0.054 4.394 4.340 0.001 0.000 0.203 376 L C 1.077 177.928 176.870 -0.032 0.000 1.078 376 L CA 1.220 56.058 54.840 -0.004 0.000 0.780 376 L CB -0.198 41.820 42.059 -0.067 0.000 0.939 376 L HN 0.064 nan 8.230 nan 0.000 0.451 377 L N 1.391 122.530 121.223 -0.140 0.000 2.583 377 L HA 0.109 4.449 4.340 0.001 0.000 0.239 377 L C -0.021 176.938 176.870 0.149 0.000 1.347 377 L CA -0.123 54.525 54.840 -0.321 0.000 1.246 377 L CB -0.601 41.105 42.059 -0.588 0.000 1.496 377 L HN -0.009 nan 8.230 nan 0.000 0.413 378 K N 0.181 120.770 120.400 0.316 0.000 2.185 378 K HA 0.138 4.459 4.320 0.001 0.000 0.269 378 K C 0.960 177.807 176.600 0.412 0.000 0.987 378 K CA -0.484 55.999 56.287 0.328 0.000 0.865 378 K CB 1.517 34.143 32.500 0.210 0.000 1.090 378 K HN 0.205 nan 8.250 nan 0.000 0.450 379 H N 2.525 121.748 119.070 0.255 0.000 2.352 379 H HA -0.144 4.412 4.556 0.001 0.000 0.299 379 H C -0.166 175.178 175.328 0.027 0.000 1.097 379 H CA 1.426 57.538 56.048 0.106 0.000 1.311 379 H CB 0.524 30.322 29.762 0.060 0.000 1.377 379 H HN 0.597 nan 8.280 nan 0.000 0.504 380 N N 0.005 118.799 118.700 0.157 0.000 2.401 380 N HA 0.171 4.912 4.740 0.001 0.000 0.255 380 N C 0.983 176.519 175.510 0.044 0.000 1.110 380 N CA 0.260 53.357 53.050 0.078 0.000 0.949 380 N CB 0.855 39.405 38.487 0.104 0.000 1.110 380 N HN 0.294 nan 8.380 nan 0.000 0.490 381 A N 2.725 125.534 122.820 -0.019 0.000 1.917 381 A HA -0.234 4.087 4.320 0.001 0.000 0.219 381 A C 2.211 179.809 177.584 0.024 0.000 1.182 381 A CA 2.124 54.156 52.037 -0.008 0.000 0.633 381 A CB -0.969 17.994 19.000 -0.062 0.000 0.819 381 A HN 0.792 nan 8.150 nan 0.000 0.448 382 S N -0.811 114.900 115.700 0.017 0.000 2.469 382 S HA -0.188 4.283 4.470 0.001 0.000 0.238 382 S C 1.684 176.309 174.600 0.043 0.000 0.998 382 S CA 1.371 59.586 58.200 0.024 0.000 0.957 382 S CB -0.404 62.806 63.200 0.016 0.000 0.764 382 S HN 0.709 nan 8.310 nan 0.000 0.514 383 Q N 0.366 120.201 119.800 0.059 0.000 2.424 383 Q HA 0.194 4.534 4.340 0.001 0.000 0.204 383 Q C 0.294 176.345 176.000 0.085 0.000 0.933 383 Q CA 0.021 55.868 55.803 0.073 0.000 0.929 383 Q CB 0.169 28.958 28.738 0.085 0.000 1.037 383 Q HN 0.556 nan 8.270 nan 0.000 0.511 384 R N 0.995 121.550 120.500 0.092 0.000 2.590 384 R HA 0.076 4.416 4.340 0.001 0.000 0.274 384 R C -0.328 176.025 176.300 0.088 0.000 1.061 384 R CA -0.391 55.770 56.100 0.103 0.000 1.081 384 R CB 0.312 30.685 30.300 0.122 0.000 0.984 384 R HN 0.031 nan 8.270 nan 0.000 0.448 385 L N 2.901 124.178 121.223 0.090 0.000 2.559 385 L HA -0.040 4.300 4.340 0.001 0.000 0.274 385 L C 0.580 177.504 176.870 0.090 0.000 1.205 385 L CA 0.828 55.723 54.840 0.092 0.000 0.907 385 L CB 0.570 42.690 42.059 0.101 0.000 1.153 385 L HN 0.765 nan 8.230 nan 0.000 0.490 386 T N 2.031 116.637 114.554 0.087 0.000 2.813 386 T HA 0.171 4.521 4.350 0.001 0.000 0.297 386 T C 1.570 176.330 174.700 0.101 0.000 1.036 386 T CA -0.472 61.679 62.100 0.085 0.000 1.044 386 T CB 0.472 69.384 68.868 0.073 0.000 0.993 386 T HN 0.587 nan 8.240 nan 0.000 0.535 387 L N 1.267 122.556 121.223 0.110 0.000 2.042 387 L HA -0.089 4.252 4.340 0.001 0.000 0.210 387 L C 3.227 180.166 176.870 0.115 0.000 1.076 387 L CA 1.731 56.645 54.840 0.123 0.000 0.749 387 L CB -1.151 40.997 42.059 0.148 0.000 0.893 387 L HN 0.961 nan 8.230 nan 0.000 0.432 388 A N -0.031 122.853 122.820 0.106 0.000 1.908 388 A HA -0.241 4.080 4.320 0.001 0.000 0.218 388 A C 2.153 179.798 177.584 0.101 0.000 1.181 388 A CA 1.860 53.955 52.037 0.097 0.000 0.627 388 A CB -0.447 18.603 19.000 0.083 0.000 0.818 388 A HN 0.484 nan 8.150 nan 0.000 0.445 389 E N -0.502 119.761 120.200 0.105 0.000 2.152 389 E HA -0.072 4.279 4.350 0.001 0.000 0.192 389 E C 1.939 178.634 176.600 0.159 0.000 0.983 389 E CA 0.950 57.421 56.400 0.119 0.000 0.818 389 E CB -0.195 29.572 29.700 0.113 0.000 0.758 389 E HN 0.415 nan 8.360 nan 0.000 0.467 390 V N 1.510 121.513 119.914 0.149 0.000 2.295 390 V HA -0.256 3.864 4.120 0.001 0.000 0.246 390 V C 2.243 178.445 176.094 0.181 0.000 1.049 390 V CA 1.489 63.886 62.300 0.162 0.000 1.024 390 V CB -0.391 31.509 31.823 0.128 0.000 0.648 390 V HN 0.288 nan 8.190 nan 0.000 0.447 391 L N -0.459 120.850 121.223 0.145 0.000 2.275 391 L HA -0.132 4.209 4.340 0.001 0.000 0.215 391 L C 2.251 179.195 176.870 0.123 0.000 1.119 391 L CA 1.248 56.164 54.840 0.127 0.000 0.790 391 L CB -0.272 41.849 42.059 0.105 0.000 0.919 391 L HN 0.335 nan 8.230 nan 0.000 0.443 392 E N -1.591 118.689 120.200 0.132 0.000 2.481 392 E HA -0.012 4.338 4.350 0.001 0.000 0.198 392 E C 0.335 177.013 176.600 0.130 0.000 1.027 392 E CA -0.196 56.268 56.400 0.108 0.000 0.900 392 E CB 0.150 29.898 29.700 0.080 0.000 0.993 392 E HN 0.333 nan 8.360 nan 0.000 0.482 393 H N -0.124 119.007 119.070 0.101 0.000 2.928 393 H HA 0.009 4.566 4.556 0.001 0.000 0.338 393 H C -1.656 173.751 175.328 0.131 0.000 1.047 393 H CA -1.080 55.043 56.048 0.125 0.000 1.435 393 H CB 1.189 31.050 29.762 0.166 0.000 1.428 393 H HN -0.041 nan 8.280 nan 0.000 0.590 394 P HA -0.185 nan 4.420 nan 0.000 0.216 394 P C 1.049 178.470 177.300 0.202 0.000 1.150 394 P CA 1.298 64.404 63.100 0.010 0.000 0.843 394 P CB -0.083 31.567 31.700 -0.084 0.000 0.787 395 W N 0.071 121.549 121.300 0.297 0.000 2.381 395 W HA -0.119 4.542 4.660 0.001 0.000 0.301 395 W C 1.863 178.480 176.519 0.164 0.000 1.205 395 W CA 1.072 58.562 57.345 0.243 0.000 1.285 395 W CB -0.529 29.096 29.460 0.274 0.000 1.133 395 W HN -0.249 nan 8.180 nan 0.000 0.521 396 I N 1.164 121.933 120.570 0.332 0.000 2.179 396 I HA -0.287 3.884 4.170 0.001 0.000 0.242 396 I C 2.127 178.219 176.117 -0.042 0.000 1.088 396 I CA 1.736 63.084 61.300 0.080 0.000 1.357 396 I CB -1.491 36.642 38.000 0.221 0.000 1.051 396 I HN 0.073 nan 8.210 nan 0.000 0.409 397 K N 0.870 121.286 120.400 0.027 0.000 2.063 397 K HA -0.136 4.184 4.320 0.001 0.000 0.208 397 K C 2.116 178.673 176.600 -0.072 0.000 1.048 397 K CA 1.645 57.925 56.287 -0.012 0.000 0.928 397 K CB -0.226 32.283 32.500 0.016 0.000 0.713 397 K HN 0.304 nan 8.250 nan 0.000 0.442 398 A N 1.222 123.979 122.820 -0.104 0.000 2.066 398 A HA -0.080 4.240 4.320 0.001 0.000 0.218 398 A C 1.559 179.013 177.584 -0.216 0.000 1.157 398 A CA 1.228 53.183 52.037 -0.136 0.000 0.670 398 A CB -0.050 18.883 19.000 -0.112 0.000 0.804 398 A HN 0.240 nan 8.150 nan 0.000 0.453 399 N N -1.335 117.162 118.700 -0.337 0.000 2.297 399 N HA 0.059 4.800 4.740 0.001 0.000 0.208 399 N C 0.190 175.516 175.510 -0.306 0.000 1.176 399 N CA 0.182 52.988 53.050 -0.406 0.000 0.882 399 N CB 0.329 38.352 38.487 -0.772 0.000 1.134 399 N HN 0.243 nan 8.380 nan 0.000 0.489 400 S N 1.099 116.652 115.700 -0.245 0.000 2.531 400 S HA 0.229 4.700 4.470 0.001 0.000 0.279 400 S C 0.607 175.133 174.600 -0.123 0.000 1.305 400 S CA -0.233 57.870 58.200 -0.162 0.000 1.058 400 S CB 0.505 63.649 63.200 -0.093 0.000 0.899 400 S HN 0.107 nan 8.310 nan 0.000 0.493 401 S N 0.000 115.628 115.700 -0.120 0.000 2.498 401 S HA 0.000 4.471 4.470 0.001 0.000 0.327 401 S CA 0.000 58.142 58.200 -0.097 0.000 1.107 401 S CB 0.000 63.136 63.200 -0.107 0.000 0.593 401 S HN 0.000 nan 8.310 nan 0.000 0.517