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 2w1f_1_A DATA FIRST_RESID 127 DATA SEQUENCE QWALEDFEIG RPLGKGKFGN VYLAREKQSK FILALKVLFK AQLEKAGVEH DATA SEQUENCE QLRREVEIQS HLRHPNILRL YGYFHDATRV YLILEYAPLG TVYRELQKLS DATA SEQUENCE KFDEQRTATY ITELANALSY CHSKRVIHRD IKPENLLLGS AGELKIADFG DATA SEQUENCE WSVHXXXXXX XXXXGTLDYL PPEMIEGRMH DEKVDLWSLG VLCYEFLVGK DATA SEQUENCE PPFEANTYQE TYKRISRVEF TFPDFVTEGA RDLISRLLKH NPSQRPMLRE DATA SEQUENCE VLEHPWITAN SSKH 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 127 Q HA 0.000 nan 4.340 nan 0.000 0.214 127 Q C 0.000 175.645 176.000 -0.592 0.000 1.003 127 Q CA 0.000 55.541 55.803 -0.438 0.000 1.022 127 Q CB 0.000 28.420 28.738 -0.530 0.000 1.108 128 W N 0.823 121.967 121.300 -0.260 0.000 2.639 128 W HA 0.834 5.492 4.660 -0.003 0.000 0.347 128 W C -0.089 176.044 176.519 -0.643 0.000 1.067 128 W CA -0.465 56.615 57.345 -0.442 0.000 1.218 128 W CB 1.674 30.854 29.460 -0.467 0.000 1.393 128 W HN 0.181 nan 8.180 nan 0.000 0.557 129 A N 1.177 123.829 122.820 -0.280 0.000 2.437 129 A HA 0.551 4.870 4.320 -0.002 0.000 0.292 129 A C 0.024 177.566 177.584 -0.070 0.000 1.173 129 A CA -0.623 51.315 52.037 -0.166 0.000 0.785 129 A CB 1.234 20.249 19.000 0.025 0.000 1.351 129 A HN 0.745 nan 8.150 nan 0.000 0.431 130 L N 0.426 121.813 121.223 0.272 0.000 2.201 130 L HA -0.070 4.269 4.340 -0.002 0.000 0.212 130 L C 2.089 179.050 176.870 0.152 0.000 1.105 130 L CA 2.728 57.708 54.840 0.232 0.000 0.775 130 L CB -0.661 41.455 42.059 0.096 0.000 0.913 130 L HN 0.883 nan 8.230 nan 0.000 0.440 131 E N -2.155 118.091 120.200 0.076 0.000 2.516 131 E HA -0.158 4.191 4.350 -0.002 0.000 0.199 131 E C 0.553 177.117 176.600 -0.059 0.000 1.069 131 E CA 0.732 57.142 56.400 0.016 0.000 0.876 131 E CB -0.303 29.403 29.700 0.010 0.000 0.843 131 E HN 0.507 nan 8.360 nan 0.000 0.530 132 D N -0.022 120.292 120.400 -0.143 0.000 2.348 132 D HA 0.098 4.737 4.640 -0.002 0.000 0.211 132 D C -0.331 175.551 176.300 -0.698 0.000 0.998 132 D CA 0.447 54.181 54.000 -0.443 0.000 0.873 132 D CB 0.147 40.582 40.800 -0.608 0.000 0.925 132 D HN 0.153 nan 8.370 nan 0.000 0.524 133 F N 0.582 120.468 119.950 -0.106 0.000 2.577 133 F HA 0.353 4.879 4.527 -0.002 0.000 0.318 133 F C 0.340 176.090 175.800 -0.083 0.000 1.065 133 F CA -1.036 56.896 58.000 -0.114 0.000 0.929 133 F CB 1.785 40.704 39.000 -0.135 0.000 1.237 133 F HN -0.420 nan 8.300 nan 0.000 0.468 134 E N 2.750 123.026 120.200 0.127 0.000 2.145 134 E HA 0.354 4.703 4.350 -0.002 0.000 0.262 134 E C -1.008 175.614 176.600 0.037 0.000 0.883 134 E CA -0.740 55.690 56.400 0.049 0.000 0.748 134 E CB 1.691 31.401 29.700 0.017 0.000 1.140 134 E HN 0.238 nan 8.360 nan 0.000 0.417 135 I N 2.710 123.276 120.570 -0.006 0.000 2.496 135 I HA 0.188 4.357 4.170 -0.002 0.000 0.285 135 I C 1.064 177.179 176.117 -0.004 0.000 1.080 135 I CA 0.347 61.623 61.300 -0.039 0.000 1.404 135 I CB 0.503 38.394 38.000 -0.182 0.000 1.403 135 I HN 0.622 nan 8.210 nan 0.000 0.539 136 G N 6.224 115.049 108.800 0.041 0.000 3.135 136 G HA2 0.465 4.424 3.960 -0.002 0.000 0.159 136 G HA3 0.465 4.424 3.960 -0.002 0.000 0.159 136 G C -0.142 174.830 174.900 0.120 0.000 1.244 136 G CA -0.820 44.308 45.100 0.048 0.000 0.965 136 G HN 0.660 nan 8.290 nan 0.000 0.599 137 R N 0.390 120.939 120.500 0.081 0.000 2.640 137 R HA 0.270 4.609 4.340 -0.002 0.000 0.270 137 R C -2.587 173.791 176.300 0.130 0.000 1.024 137 R CA -0.471 55.687 56.100 0.097 0.000 1.085 137 R CB -0.047 30.283 30.300 0.050 0.000 0.963 137 R HN 0.096 nan 8.270 nan 0.000 0.426 138 P HA 0.004 nan 4.420 nan 0.000 0.271 138 P C -0.298 176.952 177.300 -0.083 0.000 1.216 138 P CA -0.074 62.957 63.100 -0.115 0.000 0.776 138 P CB 0.643 32.262 31.700 -0.135 0.000 0.881 139 L N 0.907 122.050 121.223 -0.133 0.000 2.642 139 L HA 0.457 4.796 4.340 -0.002 0.000 0.233 139 L C 1.098 177.933 176.870 -0.058 0.000 1.077 139 L CA 0.274 55.090 54.840 -0.040 0.000 0.879 139 L CB 0.227 42.302 42.059 0.026 0.000 1.151 139 L HN 0.561 nan 8.230 nan 0.000 0.495 140 G N -0.155 108.571 108.800 -0.124 0.000 2.466 140 G HA2 0.410 4.369 3.960 -0.002 0.000 0.291 140 G HA3 0.410 4.369 3.960 -0.002 0.000 0.291 140 G C -1.790 173.048 174.900 -0.105 0.000 1.460 140 G CA -0.573 44.474 45.100 -0.089 0.000 0.791 140 G HN -0.193 nan 8.290 nan 0.000 0.505 141 K N -1.327 119.037 120.400 -0.060 0.000 2.331 141 K HA 0.856 5.175 4.320 -0.002 0.000 0.238 141 K C -0.292 176.306 176.600 -0.004 0.000 1.058 141 K CA -0.337 55.932 56.287 -0.030 0.000 0.871 141 K CB 2.547 35.032 32.500 -0.025 0.000 1.292 141 K HN 1.512 nan 8.250 nan 0.000 0.470 142 G N 1.390 110.206 108.800 0.027 0.000 2.040 142 G HA2 -0.021 3.938 3.960 -0.002 0.000 0.195 142 G HA3 -0.021 3.938 3.960 -0.002 0.000 0.195 142 G C 0.011 174.984 174.900 0.121 0.000 2.245 142 G CA -0.565 44.575 45.100 0.066 0.000 0.911 142 G HN 0.531 nan 8.290 nan 0.000 0.566 143 K N 0.393 120.805 120.400 0.021 0.000 2.893 143 K HA -0.323 3.996 4.320 -0.002 0.000 0.199 143 K C 1.521 177.994 176.600 -0.212 0.000 0.935 143 K CA 2.678 58.872 56.287 -0.156 0.000 0.816 143 K CB -0.287 32.007 32.500 -0.344 0.000 1.415 143 K HN 0.495 nan 8.250 nan 0.000 0.534 144 F N -0.578 119.404 119.950 0.054 0.000 2.811 144 F HA 0.196 4.722 4.527 -0.002 0.000 0.301 144 F C 1.305 177.184 175.800 0.132 0.000 1.151 144 F CA 0.621 58.669 58.000 0.080 0.000 1.412 144 F CB 0.933 39.964 39.000 0.051 0.000 1.113 144 F HN 0.276 nan 8.300 nan 0.000 0.579 145 G N -0.491 108.461 108.800 0.253 0.000 2.352 145 G HA2 0.062 4.021 3.960 -0.002 0.000 0.283 145 G HA3 0.062 4.021 3.960 -0.002 0.000 0.283 145 G C -1.752 173.232 174.900 0.140 0.000 1.308 145 G CA -1.146 44.095 45.100 0.235 0.000 0.892 145 G HN -0.030 nan 8.290 nan 0.000 0.504 146 N N -0.881 117.893 118.700 0.123 0.000 2.362 146 N HA 0.600 5.339 4.740 -0.002 0.000 0.299 146 N C -1.000 174.471 175.510 -0.065 0.000 1.170 146 N CA -0.508 52.515 53.050 -0.045 0.000 0.825 146 N CB 2.785 41.133 38.487 -0.232 0.000 1.299 146 N HN 0.393 nan 8.380 nan 0.000 0.502 147 V N 1.895 121.709 119.914 -0.168 0.000 2.394 147 V HA 0.348 4.467 4.120 -0.002 0.000 0.282 147 V C -1.079 174.875 176.094 -0.235 0.000 1.031 147 V CA -0.473 61.777 62.300 -0.083 0.000 0.881 147 V CB 0.007 31.824 31.823 -0.010 0.000 0.982 147 V HN 0.524 nan 8.190 nan 0.000 0.451 148 Y N 3.623 123.940 120.300 0.028 0.000 2.393 148 Y HA 0.552 5.100 4.550 -0.003 0.000 0.341 148 Y C 0.037 175.931 175.900 -0.010 0.000 0.988 148 Y CA -0.988 57.120 58.100 0.012 0.000 1.078 148 Y CB 1.779 40.242 38.460 0.004 0.000 1.203 148 Y HN 0.565 nan 8.280 nan 0.000 0.453 149 L N 3.143 124.432 121.223 0.109 0.000 2.514 149 L HA 0.466 4.805 4.340 -0.002 0.000 0.280 149 L C -0.130 176.743 176.870 0.006 0.000 1.223 149 L CA 0.670 55.496 54.840 -0.024 0.000 0.864 149 L CB -0.102 41.875 42.059 -0.136 0.000 1.118 149 L HN 0.796 nan 8.230 nan 0.000 0.494 150 A N 5.528 128.330 122.820 -0.030 0.000 2.602 150 A HA 0.795 5.114 4.320 -0.002 0.000 0.290 150 A C -1.131 176.483 177.584 0.050 0.000 1.114 150 A CA -0.814 51.234 52.037 0.017 0.000 0.683 150 A CB 1.271 20.282 19.000 0.018 0.000 1.281 150 A HN 0.716 nan 8.150 nan 0.000 0.416 151 R N 0.921 121.482 120.500 0.102 0.000 2.575 151 R HA 0.361 4.700 4.340 -0.002 0.000 0.293 151 R C -1.138 175.220 176.300 0.096 0.000 0.983 151 R CA -0.471 55.683 56.100 0.089 0.000 0.887 151 R CB 1.543 31.851 30.300 0.014 0.000 1.184 151 R HN 0.794 nan 8.270 nan 0.000 0.445 152 E N 4.051 124.280 120.200 0.049 0.000 2.299 152 E HA -0.002 4.347 4.350 -0.002 0.000 0.272 152 E C 0.116 176.618 176.600 -0.163 0.000 1.043 152 E CA 0.314 56.580 56.400 -0.224 0.000 0.895 152 E CB 0.982 30.515 29.700 -0.278 0.000 1.011 152 E HN 0.571 nan 8.360 nan 0.000 0.432 153 K N 2.977 123.246 120.400 -0.218 0.000 2.000 153 K HA -0.236 4.083 4.320 -0.002 0.000 0.218 153 K C 1.718 178.270 176.600 -0.080 0.000 1.053 153 K CA 1.815 58.030 56.287 -0.119 0.000 0.946 153 K CB 0.042 32.469 32.500 -0.121 0.000 0.723 153 K HN 0.552 nan 8.250 nan 0.000 0.446 154 Q N -0.460 119.290 119.800 -0.083 0.000 2.451 154 Q HA -0.011 4.328 4.340 -0.002 0.000 0.206 154 Q C 1.642 177.629 176.000 -0.021 0.000 0.947 154 Q CA 0.529 56.307 55.803 -0.042 0.000 0.937 154 Q CB 0.499 29.218 28.738 -0.033 0.000 1.025 154 Q HN 0.162 nan 8.270 nan 0.000 0.511 155 S N -0.345 115.342 115.700 -0.022 0.000 2.524 155 S HA 0.075 4.544 4.470 -0.002 0.000 0.222 155 S C 0.498 175.129 174.600 0.052 0.000 1.040 155 S CA -0.044 58.169 58.200 0.021 0.000 0.915 155 S CB 0.284 63.496 63.200 0.021 0.000 0.831 155 S HN 0.256 nan 8.310 nan 0.000 0.492 156 K N -0.387 120.030 120.400 0.028 0.000 3.472 156 K HA -0.193 4.126 4.320 -0.002 0.000 0.315 156 K C -0.344 176.286 176.600 0.051 0.000 1.320 156 K CA 0.706 57.008 56.287 0.024 0.000 0.962 156 K CB -2.061 30.444 32.500 0.009 0.000 1.251 156 K HN 0.521 nan 8.250 nan 0.000 0.443 157 F N 1.638 121.552 119.950 -0.060 0.000 2.529 157 F HA 0.146 4.672 4.527 -0.002 0.000 0.365 157 F C 0.820 176.606 175.800 -0.024 0.000 1.102 157 F CA -0.121 57.849 58.000 -0.049 0.000 1.271 157 F CB 0.482 39.426 39.000 -0.093 0.000 1.120 157 F HN -0.096 nan 8.300 nan 0.000 0.579 158 I N 7.101 127.479 120.570 -0.319 0.000 2.359 158 I HA 0.348 4.517 4.170 -0.002 0.000 0.294 158 I C -0.709 175.421 176.117 0.021 0.000 0.987 158 I CA -0.566 60.643 61.300 -0.151 0.000 1.225 158 I CB 1.277 39.148 38.000 -0.215 0.000 1.366 158 I HN 0.539 nan 8.210 nan 0.000 0.466 159 L N 4.443 125.736 121.223 0.117 0.000 2.765 159 L HA 0.867 5.206 4.340 -0.002 0.000 0.263 159 L C -0.801 176.154 176.870 0.141 0.000 1.068 159 L CA -0.975 54.033 54.840 0.281 0.000 0.903 159 L CB 1.384 43.698 42.059 0.425 0.000 1.512 159 L HN 0.467 nan 8.230 nan 0.000 0.404 160 A N 1.047 123.982 122.820 0.191 0.000 2.273 160 A HA 0.801 5.120 4.320 -0.002 0.000 0.315 160 A C -1.057 176.574 177.584 0.078 0.000 1.256 160 A CA -0.292 51.826 52.037 0.133 0.000 0.851 160 A CB 0.550 19.663 19.000 0.189 0.000 1.172 160 A HN 0.676 nan 8.150 nan 0.000 0.508 161 L N 2.349 123.595 121.223 0.039 0.000 2.281 161 L HA 0.342 4.681 4.340 -0.002 0.000 0.285 161 L C 0.555 177.489 176.870 0.107 0.000 1.074 161 L CA 0.242 55.087 54.840 0.008 0.000 0.817 161 L CB 1.035 43.036 42.059 -0.097 0.000 1.168 161 L HN 0.679 nan 8.230 nan 0.000 0.434 162 K N 3.848 124.306 120.400 0.096 0.000 2.299 162 K HA 0.418 4.737 4.320 -0.002 0.000 0.268 162 K C -1.254 175.415 176.600 0.115 0.000 1.075 162 K CA -0.539 55.809 56.287 0.102 0.000 0.936 162 K CB 0.767 33.307 32.500 0.068 0.000 1.228 162 K HN 0.355 nan 8.250 nan 0.000 0.454 163 V N 6.809 126.821 119.914 0.163 0.000 2.408 163 V HA 0.282 4.401 4.120 -0.002 0.000 0.267 163 V C -0.168 175.891 176.094 -0.059 0.000 1.047 163 V CA -0.485 61.869 62.300 0.091 0.000 0.937 163 V CB 0.669 32.600 31.823 0.180 0.000 0.999 163 V HN 0.673 nan 8.190 nan 0.000 0.472 164 L N 5.406 126.498 121.223 -0.218 0.000 2.365 164 L HA 0.601 4.940 4.340 -0.002 0.000 0.273 164 L C -0.715 175.988 176.870 -0.278 0.000 1.000 164 L CA -0.413 54.353 54.840 -0.124 0.000 0.819 164 L CB 2.015 44.045 42.059 -0.048 0.000 1.284 164 L HN 0.395 nan 8.230 nan 0.000 0.418 165 F N 1.616 121.554 119.950 -0.020 0.000 2.384 165 F HA 0.288 4.818 4.527 0.006 0.000 0.338 165 F C 1.507 177.284 175.800 -0.039 0.000 1.103 165 F CA -0.353 57.620 58.000 -0.046 0.000 1.157 165 F CB 1.192 40.184 39.000 -0.012 0.000 1.167 165 F HN 0.435 nan 8.300 nan 0.000 0.529 166 K N 1.876 122.347 120.400 0.118 0.000 2.155 166 K HA -0.072 4.247 4.320 -0.002 0.000 0.203 166 K C 2.030 178.666 176.600 0.061 0.000 1.052 166 K CA 1.173 57.478 56.287 0.031 0.000 0.948 166 K CB -0.298 32.190 32.500 -0.020 0.000 0.728 166 K HN 0.716 nan 8.250 nan 0.000 0.448 167 A N 2.317 125.197 122.820 0.100 0.000 1.851 167 A HA -0.241 4.078 4.320 -0.002 0.000 0.216 167 A C 2.171 179.787 177.584 0.053 0.000 1.195 167 A CA 1.498 53.567 52.037 0.052 0.000 0.622 167 A CB -0.638 18.370 19.000 0.014 0.000 0.831 167 A HN 0.316 nan 8.150 nan 0.000 0.444 168 Q N -0.633 119.220 119.800 0.089 0.000 2.226 168 Q HA -0.013 4.326 4.340 -0.002 0.000 0.204 168 Q C 1.983 178.098 176.000 0.192 0.000 0.975 168 Q CA 1.127 56.979 55.803 0.081 0.000 0.866 168 Q CB -0.249 28.531 28.738 0.070 0.000 0.915 168 Q HN 0.667 nan 8.270 nan 0.000 0.440 169 L N -0.104 121.243 121.223 0.207 0.000 2.209 169 L HA -0.106 4.233 4.340 -0.002 0.000 0.207 169 L C 1.797 178.695 176.870 0.047 0.000 1.094 169 L CA 0.883 55.825 54.840 0.170 0.000 0.790 169 L CB 0.017 42.097 42.059 0.036 0.000 0.932 169 L HN 0.191 nan 8.230 nan 0.000 0.447 170 E N -0.533 119.683 120.200 0.027 0.000 2.122 170 E HA -0.130 4.219 4.350 -0.002 0.000 0.190 170 E C 2.043 178.656 176.600 0.022 0.000 0.977 170 E CA 0.247 56.645 56.400 -0.002 0.000 0.820 170 E CB 0.193 29.889 29.700 -0.007 0.000 0.770 170 E HN 0.120 nan 8.360 nan 0.000 0.462 171 K N 1.065 121.485 120.400 0.033 0.000 1.991 171 K HA -0.067 4.252 4.320 -0.002 0.000 0.212 171 K C 1.462 178.086 176.600 0.041 0.000 1.049 171 K CA 1.451 57.753 56.287 0.025 0.000 0.932 171 K CB -0.201 32.302 32.500 0.005 0.000 0.717 171 K HN 0.100 nan 8.250 nan 0.000 0.441 172 A N 0.724 123.589 122.820 0.075 0.000 2.503 172 A HA 0.267 4.586 4.320 -0.002 0.000 0.263 172 A C 0.536 178.200 177.584 0.132 0.000 1.360 172 A CA 0.531 52.637 52.037 0.115 0.000 0.969 172 A CB -0.889 18.204 19.000 0.155 0.000 1.000 172 A HN 0.423 nan 8.150 nan 0.000 0.530 173 G N -0.508 108.337 108.800 0.075 0.000 2.121 173 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.237 173 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.237 173 G C 0.520 175.395 174.900 -0.042 0.000 0.628 173 G CA 0.730 45.860 45.100 0.050 0.000 1.062 173 G HN 1.359 nan 8.290 nan 0.000 0.350 174 V N -1.576 118.154 119.914 -0.307 0.000 3.294 174 V HA 0.168 4.287 4.120 -0.002 0.000 0.255 174 V C 1.949 177.657 176.094 -0.643 0.000 1.528 174 V CA 0.987 63.030 62.300 -0.429 0.000 1.086 174 V CB -0.263 31.421 31.823 -0.232 0.000 0.906 174 V HN 0.411 nan 8.190 nan 0.000 0.433 175 E N 2.398 122.268 120.200 -0.551 0.000 2.301 175 E HA -0.363 3.986 4.350 -0.002 0.000 0.224 175 E C 1.798 178.198 176.600 -0.333 0.000 1.092 175 E CA 2.893 59.063 56.400 -0.383 0.000 0.913 175 E CB -0.855 28.683 29.700 -0.271 0.000 0.776 175 E HN 1.005 nan 8.360 nan 0.000 0.465 176 H N -0.144 118.870 119.070 -0.095 0.000 2.353 176 H HA -0.021 4.535 4.556 -0.001 0.000 0.300 176 H C 1.944 177.203 175.328 -0.115 0.000 1.090 176 H CA 1.368 57.359 56.048 -0.095 0.000 1.327 176 H CB -0.476 29.234 29.762 -0.086 0.000 1.383 176 H HN 0.155 nan 8.280 nan 0.000 0.508 177 Q N -0.126 119.642 119.800 -0.053 0.000 2.167 177 Q HA -0.088 4.251 4.340 -0.002 0.000 0.202 177 Q C 2.136 178.065 176.000 -0.118 0.000 0.970 177 Q CA 1.056 56.800 55.803 -0.097 0.000 0.855 177 Q CB -0.059 28.576 28.738 -0.172 0.000 0.911 177 Q HN 0.358 nan 8.270 nan 0.000 0.438 178 L N 0.873 121.995 121.223 -0.167 0.000 2.005 178 L HA -0.149 4.190 4.340 -0.002 0.000 0.207 178 L C 1.925 178.702 176.870 -0.154 0.000 1.072 178 L CA 1.796 56.534 54.840 -0.170 0.000 0.744 178 L CB -0.295 41.637 42.059 -0.211 0.000 0.895 178 L HN -0.031 nan 8.230 nan 0.000 0.433 179 R N -0.995 119.410 120.500 -0.158 0.000 2.285 179 R HA -0.084 4.255 4.340 -0.002 0.000 0.213 179 R C 2.319 178.554 176.300 -0.109 0.000 1.068 179 R CA 0.825 56.827 56.100 -0.165 0.000 1.004 179 R CB -0.282 29.937 30.300 -0.135 0.000 0.873 179 R HN 0.378 nan 8.270 nan 0.000 0.467 180 R N 0.876 121.332 120.500 -0.074 0.000 2.127 180 R HA -0.091 4.248 4.340 -0.002 0.000 0.217 180 R C 1.919 178.201 176.300 -0.029 0.000 1.074 180 R CA 1.075 57.153 56.100 -0.036 0.000 0.991 180 R CB 0.140 30.434 30.300 -0.011 0.000 0.895 180 R HN 0.239 nan 8.270 nan 0.000 0.450 181 E N 0.086 120.269 120.200 -0.028 0.000 2.031 181 E HA -0.163 4.186 4.350 -0.002 0.000 0.193 181 E C 1.816 178.386 176.600 -0.050 0.000 0.994 181 E CA 1.726 58.134 56.400 0.012 0.000 0.800 181 E CB 0.042 29.758 29.700 0.027 0.000 0.752 181 E HN 0.127 nan 8.360 nan 0.000 0.447 182 V N 1.458 121.321 119.914 -0.085 0.000 2.287 182 V HA -0.304 3.815 4.120 -0.002 0.000 0.248 182 V C 2.502 178.550 176.094 -0.077 0.000 1.053 182 V CA 2.316 64.566 62.300 -0.083 0.000 1.027 182 V CB -0.930 30.769 31.823 -0.206 0.000 0.646 182 V HN 0.451 nan 8.190 nan 0.000 0.447 183 E N 0.896 121.020 120.200 -0.126 0.000 2.055 183 E HA -0.277 4.072 4.350 -0.002 0.000 0.209 183 E C 1.943 178.350 176.600 -0.321 0.000 1.036 183 E CA 2.685 58.941 56.400 -0.240 0.000 0.849 183 E CB -0.504 29.106 29.700 -0.150 0.000 0.767 183 E HN 0.571 nan 8.360 nan 0.000 0.461 184 I N -0.142 120.324 120.570 -0.173 0.000 2.233 184 I HA -0.205 3.964 4.170 -0.002 0.000 0.243 184 I C 2.892 178.861 176.117 -0.247 0.000 1.093 184 I CA 1.494 62.692 61.300 -0.170 0.000 1.380 184 I CB -0.379 37.542 38.000 -0.132 0.000 1.067 184 I HN 0.318 nan 8.210 nan 0.000 0.413 185 Q N -0.092 119.519 119.800 -0.316 0.000 2.311 185 Q HA -0.146 4.193 4.340 -0.002 0.000 0.203 185 Q C 2.268 178.200 176.000 -0.113 0.000 0.954 185 Q CA 1.111 56.681 55.803 -0.388 0.000 0.885 185 Q CB 0.152 28.683 28.738 -0.346 0.000 0.963 185 Q HN 0.344 nan 8.270 nan 0.000 0.471 186 S N -1.063 114.650 115.700 0.021 0.000 2.436 186 S HA -0.092 4.377 4.470 -0.002 0.000 0.228 186 S C 1.279 176.058 174.600 0.300 0.000 1.014 186 S CA 0.671 58.990 58.200 0.198 0.000 0.950 186 S CB -0.047 63.346 63.200 0.323 0.000 0.784 186 S HN 0.546 nan 8.310 nan 0.000 0.504 187 H N -0.886 118.204 119.070 0.032 0.000 2.592 187 H HA 0.267 4.822 4.556 -0.002 0.000 0.265 187 H C -0.513 174.870 175.328 0.091 0.000 0.955 187 H CA -0.515 55.575 56.048 0.069 0.000 1.175 187 H CB 0.368 30.178 29.762 0.080 0.000 1.433 187 H HN 0.256 nan 8.280 nan 0.000 0.537 188 L N 1.613 122.938 121.223 0.171 0.000 2.395 188 L HA 0.209 4.548 4.340 -0.002 0.000 0.269 188 L C 0.268 177.196 176.870 0.096 0.000 1.133 188 L CA 0.121 55.061 54.840 0.168 0.000 0.812 188 L CB 0.769 42.843 42.059 0.026 0.000 1.125 188 L HN 0.058 nan 8.230 nan 0.000 0.452 189 R N 2.675 123.221 120.500 0.076 0.000 2.631 189 R HA 0.413 4.752 4.340 -0.002 0.000 0.289 189 R C -1.385 174.758 176.300 -0.261 0.000 1.303 189 R CA -0.603 55.485 56.100 -0.019 0.000 0.989 189 R CB 1.203 31.554 30.300 0.086 0.000 1.208 189 R HN 0.637 nan 8.270 nan 0.000 0.461 190 H N 3.537 122.398 119.070 -0.350 0.000 3.079 190 H HA 0.245 4.800 4.556 -0.002 0.000 0.356 190 H C -2.081 173.141 175.328 -0.176 0.000 1.221 190 H CA -1.305 54.510 56.048 -0.388 0.000 1.185 190 H CB 2.775 32.128 29.762 -0.682 0.000 1.882 190 H HN 0.132 nan 8.280 nan 0.000 0.543 191 P HA -0.076 nan 4.420 nan 0.000 0.217 191 P C -0.073 177.311 177.300 0.140 0.000 1.150 191 P CA 1.085 64.206 63.100 0.033 0.000 0.832 191 P CB 0.415 32.087 31.700 -0.046 0.000 0.787 192 N N -0.014 118.891 118.700 0.342 0.000 2.466 192 N HA 0.266 5.005 4.740 -0.002 0.000 0.251 192 N C -0.217 175.289 175.510 -0.007 0.000 1.164 192 N CA -0.012 53.110 53.050 0.119 0.000 0.888 192 N CB -0.172 38.356 38.487 0.069 0.000 1.177 192 N HN 0.203 nan 8.380 nan 0.000 0.498 193 I N 0.840 121.426 120.570 0.026 0.000 2.586 193 I HA 0.136 4.305 4.170 -0.002 0.000 0.288 193 I C -0.898 175.229 176.117 0.017 0.000 1.147 193 I CA -1.064 60.242 61.300 0.011 0.000 1.047 193 I CB 2.025 40.010 38.000 -0.026 0.000 1.244 193 I HN -0.038 nan 8.210 nan 0.000 0.429 194 L N 7.093 128.340 121.223 0.041 0.000 2.584 194 L HA 0.131 4.470 4.340 -0.002 0.000 0.272 194 L C 0.663 177.497 176.870 -0.061 0.000 1.195 194 L CA 0.452 55.291 54.840 -0.003 0.000 0.920 194 L CB -0.082 41.990 42.059 0.022 0.000 1.173 194 L HN 0.443 nan 8.230 nan 0.000 0.489 195 R N 4.140 124.559 120.500 -0.134 0.000 2.623 195 R HA 0.182 4.521 4.340 -0.002 0.000 0.271 195 R C -0.660 175.441 176.300 -0.331 0.000 1.043 195 R CA -0.527 55.431 56.100 -0.236 0.000 1.083 195 R CB 0.336 30.439 30.300 -0.328 0.000 0.974 195 R HN 0.477 nan 8.270 nan 0.000 0.436 196 L N 3.361 124.454 121.223 -0.216 0.000 2.298 196 L HA 0.232 4.571 4.340 -0.002 0.000 0.284 196 L C 0.031 176.882 176.870 -0.031 0.000 1.013 196 L CA -0.104 54.655 54.840 -0.134 0.000 0.824 196 L CB 1.107 43.160 42.059 -0.011 0.000 1.221 196 L HN 0.573 nan 8.230 nan 0.000 0.418 197 Y N 3.799 124.175 120.300 0.126 0.000 2.420 197 Y HA 0.418 4.967 4.550 -0.002 0.000 0.292 197 Y C 1.492 177.503 175.900 0.185 0.000 1.119 197 Y CA 0.204 58.376 58.100 0.121 0.000 1.229 197 Y CB 0.545 39.042 38.460 0.062 0.000 1.026 197 Y HN 0.730 nan 8.280 nan 0.000 0.554 198 G N -1.185 107.833 108.800 0.363 0.000 2.356 198 G HA2 0.362 4.321 3.960 -0.002 0.000 0.281 198 G HA3 0.362 4.321 3.960 -0.002 0.000 0.281 198 G C -2.073 173.117 174.900 0.484 0.000 1.246 198 G CA -0.266 45.073 45.100 0.399 0.000 0.889 198 G HN 0.120 nan 8.290 nan 0.000 0.486 199 Y N -1.787 118.744 120.300 0.384 0.000 2.774 199 Y HA 0.767 5.315 4.550 -0.003 0.000 0.346 199 Y C -1.076 175.173 175.900 0.581 0.000 1.222 199 Y CA -1.358 56.980 58.100 0.397 0.000 1.088 199 Y CB 0.767 39.363 38.460 0.226 0.000 1.354 199 Y HN 1.844 nan 8.280 nan 0.000 0.455 200 F N -1.011 119.143 119.950 0.339 0.000 3.194 200 F HA 0.822 5.349 4.527 0.000 0.000 0.327 200 F C -1.574 174.434 175.800 0.346 0.000 1.141 200 F CA -0.787 57.331 58.000 0.196 0.000 0.862 200 F CB 1.299 40.388 39.000 0.149 0.000 1.447 200 F HN 1.093 nan 8.300 nan 0.000 0.479 201 H N -1.671 117.507 119.070 0.180 0.000 2.902 201 H HA 0.735 5.289 4.556 -0.002 0.000 0.297 201 H C -1.856 173.562 175.328 0.149 0.000 1.406 201 H CA -0.302 55.721 56.048 -0.042 0.000 1.134 201 H CB 1.342 31.066 29.762 -0.063 0.000 1.833 201 H HN 0.718 nan 8.280 nan 0.000 0.527 202 D N -0.420 120.134 120.400 0.257 0.000 3.389 202 D HA 0.504 5.143 4.640 -0.002 0.000 0.214 202 D C 1.230 177.663 176.300 0.222 0.000 1.412 202 D CA -0.022 54.124 54.000 0.243 0.000 1.099 202 D CB -0.315 40.626 40.800 0.236 0.000 1.232 202 D HN 0.653 nan 8.370 nan 0.000 0.604 203 A N -0.511 122.395 122.820 0.144 0.000 1.887 203 A HA 0.104 4.423 4.320 -0.002 0.000 0.212 203 A C 1.999 179.629 177.584 0.076 0.000 1.198 203 A CA 1.779 53.880 52.037 0.106 0.000 0.628 203 A CB -1.075 17.983 19.000 0.096 0.000 0.847 203 A HN 0.496 nan 8.150 nan 0.000 0.449 204 T N 0.407 115.008 114.554 0.078 0.000 2.942 204 T HA 0.109 4.458 4.350 -0.002 0.000 0.265 204 T C 0.762 175.484 174.700 0.038 0.000 1.062 204 T CA 1.056 63.221 62.100 0.108 0.000 1.139 204 T CB -0.183 68.788 68.868 0.172 0.000 0.883 204 T HN 0.739 nan 8.240 nan 0.000 0.468 205 R N -0.659 119.738 120.500 -0.171 0.000 2.712 205 R HA 0.639 4.978 4.340 -0.002 0.000 0.272 205 R C -2.269 173.669 176.300 -0.604 0.000 1.032 205 R CA -0.871 54.952 56.100 -0.461 0.000 0.874 205 R CB 1.078 30.830 30.300 -0.914 0.000 1.256 205 R HN -0.078 nan 8.270 nan 0.000 0.468 206 V N 1.957 121.523 119.914 -0.580 0.000 2.435 206 V HA 0.439 4.558 4.120 -0.002 0.000 0.290 206 V C -1.166 174.544 176.094 -0.640 0.000 1.030 206 V CA -0.494 61.517 62.300 -0.482 0.000 0.881 206 V CB 1.207 32.912 31.823 -0.196 0.000 0.983 206 V HN 0.572 nan 8.190 nan 0.000 0.445 207 Y N 4.819 124.890 120.300 -0.381 0.000 2.335 207 Y HA 0.607 5.156 4.550 -0.001 0.000 0.338 207 Y C -0.014 175.792 175.900 -0.156 0.000 0.977 207 Y CA -0.785 57.061 58.100 -0.425 0.000 1.114 207 Y CB 1.485 39.361 38.460 -0.973 0.000 1.182 207 Y HN 0.361 nan 8.280 nan 0.000 0.463 208 L N 5.281 126.569 121.223 0.109 0.000 2.272 208 L HA 0.464 4.803 4.340 -0.002 0.000 0.289 208 L C -0.538 176.413 176.870 0.135 0.000 1.032 208 L CA -0.615 54.319 54.840 0.156 0.000 0.810 208 L CB 1.182 43.298 42.059 0.095 0.000 1.205 208 L HN 0.624 nan 8.230 nan 0.000 0.422 209 I N 5.337 126.015 120.570 0.180 0.000 2.278 209 I HA 0.223 4.392 4.170 -0.002 0.000 0.296 209 I C -0.217 175.981 176.117 0.135 0.000 1.121 209 I CA 0.093 61.463 61.300 0.117 0.000 1.267 209 I CB 0.289 38.369 38.000 0.133 0.000 1.447 209 I HN 0.379 nan 8.210 nan 0.000 0.509 210 L N 5.698 126.977 121.223 0.093 0.000 2.325 210 L HA 0.386 4.725 4.340 -0.002 0.000 0.278 210 L C 0.595 177.484 176.870 0.032 0.000 1.023 210 L CA -0.724 54.118 54.840 0.004 0.000 0.811 210 L CB 1.676 43.755 42.059 0.033 0.000 1.249 210 L HN 0.555 nan 8.230 nan 0.000 0.431 211 E N 1.709 121.763 120.200 -0.245 0.000 2.467 211 E HA -0.130 4.219 4.350 -0.002 0.000 0.264 211 E C -1.559 175.138 176.600 0.162 0.000 1.020 211 E CA -0.010 56.396 56.400 0.011 0.000 0.945 211 E CB 0.590 30.211 29.700 -0.132 0.000 0.942 211 E HN 0.413 nan 8.360 nan 0.000 0.449 212 Y N 2.632 123.001 120.300 0.114 0.000 2.341 212 Y HA 0.520 5.069 4.550 -0.002 0.000 0.337 212 Y C -1.022 174.901 175.900 0.038 0.000 1.014 212 Y CA -0.805 57.334 58.100 0.064 0.000 1.111 212 Y CB 1.553 40.050 38.460 0.061 0.000 1.194 212 Y HN 0.479 nan 8.280 nan 0.000 0.462 213 A N 8.565 131.022 122.820 -0.606 0.000 2.508 213 A HA 0.461 4.780 4.320 -0.002 0.000 0.336 213 A C -2.197 174.973 177.584 -0.689 0.000 1.360 213 A CA -1.744 49.994 52.037 -0.499 0.000 0.841 213 A CB 0.306 19.178 19.000 -0.214 0.000 1.136 213 A HN 0.721 nan 8.150 nan 0.000 0.489 214 P HA -0.196 nan 4.420 nan 0.000 0.218 214 P C 0.796 177.972 177.300 -0.206 0.000 1.152 214 P CA 1.360 64.145 63.100 -0.525 0.000 0.857 214 P CB 0.209 31.772 31.700 -0.228 0.000 0.787 215 L N -2.824 118.300 121.223 -0.164 0.000 2.741 215 L HA 0.313 4.652 4.340 -0.002 0.000 0.237 215 L C 1.249 178.092 176.870 -0.045 0.000 1.178 215 L CA -0.134 54.663 54.840 -0.071 0.000 0.973 215 L CB -0.749 41.277 42.059 -0.055 0.000 1.255 215 L HN 0.107 nan 8.230 nan 0.000 0.498 216 G N 0.966 109.730 108.800 -0.060 0.000 2.645 216 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.246 216 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.246 216 G C 0.118 175.013 174.900 -0.009 0.000 1.322 216 G CA -0.097 44.995 45.100 -0.015 0.000 0.898 216 G HN 0.326 nan 8.290 nan 0.000 0.573 217 T N -2.327 112.245 114.554 0.030 0.000 2.909 217 T HA 0.543 4.892 4.350 -0.002 0.000 0.289 217 T C 1.545 176.292 174.700 0.077 0.000 1.005 217 T CA 0.231 62.359 62.100 0.047 0.000 1.084 217 T CB 1.698 70.615 68.868 0.082 0.000 0.975 217 T HN 1.297 nan 8.240 nan 0.000 0.509 218 V N 2.193 122.140 119.914 0.054 0.000 2.626 218 V HA -0.089 4.030 4.120 -0.002 0.000 0.252 218 V C 1.991 178.196 176.094 0.185 0.000 1.067 218 V CA 1.574 63.925 62.300 0.085 0.000 1.081 218 V CB -1.506 30.303 31.823 -0.023 0.000 0.686 218 V HN 0.943 nan 8.190 nan 0.000 0.468 219 Y N 1.274 121.607 120.300 0.055 0.000 2.040 219 Y HA -0.326 4.224 4.550 -0.000 0.000 0.275 219 Y C 2.816 178.748 175.900 0.053 0.000 1.171 219 Y CA 2.202 60.331 58.100 0.048 0.000 1.123 219 Y CB -0.182 38.291 38.460 0.022 0.000 0.963 219 Y HN 0.021 nan 8.280 nan 0.000 0.493 220 R N 0.759 121.400 120.500 0.234 0.000 2.091 220 R HA -0.187 4.152 4.340 -0.002 0.000 0.238 220 R C 2.130 178.474 176.300 0.073 0.000 1.136 220 R CA 1.875 58.059 56.100 0.139 0.000 0.959 220 R CB -0.859 29.530 30.300 0.147 0.000 0.856 220 R HN 0.498 nan 8.270 nan 0.000 0.437 221 E N -0.319 119.957 120.200 0.125 0.000 2.418 221 E HA -0.088 4.261 4.350 -0.002 0.000 0.197 221 E C 1.483 178.234 176.600 0.251 0.000 1.026 221 E CA 0.378 56.893 56.400 0.191 0.000 0.862 221 E CB -0.083 29.757 29.700 0.232 0.000 0.799 221 E HN 0.094 nan 8.360 nan 0.000 0.518 222 L N 0.069 121.326 121.223 0.058 0.000 2.168 222 L HA 0.045 4.384 4.340 -0.002 0.000 0.203 222 L C 1.875 178.644 176.870 -0.168 0.000 1.078 222 L CA 1.417 56.135 54.840 -0.204 0.000 0.780 222 L CB -0.306 41.544 42.059 -0.347 0.000 0.939 222 L HN 0.085 nan 8.230 nan 0.000 0.451 223 Q N -0.386 119.303 119.800 -0.186 0.000 2.061 223 Q HA -0.289 4.050 4.340 -0.002 0.000 0.204 223 Q C 2.155 178.122 176.000 -0.054 0.000 0.984 223 Q CA 2.107 57.823 55.803 -0.145 0.000 0.846 223 Q CB -0.253 28.392 28.738 -0.155 0.000 0.902 223 Q HN 0.422 nan 8.270 nan 0.000 0.421 224 K N 0.735 121.129 120.400 -0.010 0.000 2.026 224 K HA -0.148 4.171 4.320 -0.002 0.000 0.208 224 K C 1.733 178.349 176.600 0.026 0.000 1.048 224 K CA 1.122 57.421 56.287 0.019 0.000 0.929 224 K CB -0.007 32.518 32.500 0.042 0.000 0.713 224 K HN 0.157 nan 8.250 nan 0.000 0.439 225 L N 0.510 121.767 121.223 0.056 0.000 2.585 225 L HA -0.024 4.315 4.340 -0.002 0.000 0.226 225 L C 0.937 177.820 176.870 0.021 0.000 1.113 225 L CA 0.660 55.546 54.840 0.077 0.000 0.876 225 L CB 0.245 42.434 42.059 0.217 0.000 1.072 225 L HN 0.416 nan 8.230 nan 0.000 0.468 226 S N -1.469 114.211 115.700 -0.033 0.000 1.728 226 S HA -0.377 4.092 4.470 -0.002 0.000 0.226 226 S C 0.565 175.100 174.600 -0.107 0.000 0.868 226 S CA 1.784 59.943 58.200 -0.069 0.000 1.531 226 S CB -1.086 62.087 63.200 -0.045 0.000 2.005 226 S HN 0.455 nan 8.310 nan 0.000 0.534 227 K N 0.751 121.105 120.400 -0.077 0.000 2.400 227 K HA 0.800 5.119 4.320 -0.002 0.000 0.246 227 K C -0.792 175.864 176.600 0.094 0.000 0.995 227 K CA -0.714 55.522 56.287 -0.084 0.000 0.840 227 K CB 1.573 34.016 32.500 -0.095 0.000 1.293 227 K HN 0.258 nan 8.250 nan 0.000 0.445 228 F N 0.754 120.719 119.950 0.025 0.000 2.541 228 F HA 0.238 4.764 4.527 -0.002 0.000 0.331 228 F C 0.571 176.372 175.800 0.001 0.000 1.057 228 F CA -1.150 56.850 58.000 0.001 0.000 0.975 228 F CB 1.668 40.677 39.000 0.014 0.000 1.246 228 F HN 0.656 nan 8.300 nan 0.000 0.484 229 D N -0.670 119.830 120.400 0.166 0.000 2.432 229 D HA 0.140 4.779 4.640 -0.002 0.000 0.258 229 D C 0.287 176.654 176.300 0.112 0.000 1.146 229 D CA -0.514 53.536 54.000 0.083 0.000 1.015 229 D CB 0.481 41.277 40.800 -0.007 0.000 1.107 229 D HN 0.547 nan 8.370 nan 0.000 0.529 230 E N -0.843 119.422 120.200 0.109 0.000 2.150 230 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 230 E C 1.813 178.311 176.600 -0.170 0.000 0.985 230 E CA 0.758 57.251 56.400 0.154 0.000 0.814 230 E CB -0.062 29.756 29.700 0.196 0.000 0.752 230 E HN 0.503 nan 8.360 nan 0.000 0.466 231 Q N 1.016 120.709 119.800 -0.179 0.000 2.096 231 Q HA -0.123 4.216 4.340 -0.002 0.000 0.197 231 Q C 2.065 177.897 176.000 -0.280 0.000 0.964 231 Q CA 1.037 56.688 55.803 -0.254 0.000 0.838 231 Q CB -0.477 28.137 28.738 -0.207 0.000 0.906 231 Q HN 0.175 nan 8.270 nan 0.000 0.444 232 R N 0.868 121.195 120.500 -0.288 0.000 2.092 232 R HA -0.055 4.284 4.340 -0.002 0.000 0.231 232 R C 2.004 178.011 176.300 -0.489 0.000 1.119 232 R CA 1.709 57.499 56.100 -0.518 0.000 0.970 232 R CB -0.052 29.894 30.300 -0.591 0.000 0.864 232 R HN 0.280 nan 8.270 nan 0.000 0.440 233 T N 0.445 114.956 114.554 -0.071 0.000 2.701 233 T HA -0.048 4.301 4.350 -0.002 0.000 0.263 233 T C 1.843 176.705 174.700 0.270 0.000 1.040 233 T CA 1.286 63.560 62.100 0.291 0.000 1.147 233 T CB -0.326 68.887 68.868 0.574 0.000 0.865 233 T HN 0.426 nan 8.240 nan 0.000 0.426 234 A N 1.485 124.334 122.820 0.047 0.000 1.940 234 A HA -0.141 4.178 4.320 -0.002 0.000 0.219 234 A C 2.530 180.098 177.584 -0.028 0.000 1.176 234 A CA 2.130 54.130 52.037 -0.063 0.000 0.631 234 A CB -1.334 17.352 19.000 -0.522 0.000 0.814 234 A HN 0.496 nan 8.150 nan 0.000 0.446 235 T N -0.915 113.557 114.554 -0.137 0.000 2.652 235 T HA -0.182 4.167 4.350 -0.002 0.000 0.267 235 T C 1.779 176.483 174.700 0.006 0.000 1.039 235 T CA 1.822 63.838 62.100 -0.139 0.000 1.153 235 T CB -0.502 68.183 68.868 -0.306 0.000 0.863 235 T HN 0.498 nan 8.240 nan 0.000 0.428 236 Y N 0.989 121.283 120.300 -0.010 0.000 2.165 236 Y HA -0.056 4.493 4.550 -0.001 0.000 0.286 236 Y C 2.447 178.443 175.900 0.160 0.000 1.155 236 Y CA -0.351 57.779 58.100 0.049 0.000 1.164 236 Y CB -0.898 37.562 38.460 0.001 0.000 0.978 236 Y HN 0.126 nan 8.280 nan 0.000 0.513 237 I N -0.347 120.454 120.570 0.385 0.000 2.099 237 I HA -0.320 3.849 4.170 -0.002 0.000 0.239 237 I C 2.276 178.506 176.117 0.188 0.000 1.066 237 I CA 1.781 63.258 61.300 0.294 0.000 1.324 237 I CB -1.604 36.584 38.000 0.312 0.000 1.037 237 I HN 0.184 nan 8.210 nan 0.000 0.401 238 T N 0.713 115.356 114.554 0.148 0.000 2.597 238 T HA -0.255 4.094 4.350 -0.002 0.000 0.267 238 T C 1.796 176.559 174.700 0.105 0.000 1.053 238 T CA 1.942 64.105 62.100 0.105 0.000 1.165 238 T CB -0.324 68.581 68.868 0.062 0.000 0.863 238 T HN 0.404 nan 8.240 nan 0.000 0.427 239 E N 0.161 120.430 120.200 0.116 0.000 2.118 239 E HA -0.114 4.235 4.350 -0.002 0.000 0.195 239 E C 2.068 178.716 176.600 0.080 0.000 0.992 239 E CA 0.759 57.225 56.400 0.111 0.000 0.804 239 E CB -0.170 29.611 29.700 0.136 0.000 0.741 239 E HN 0.177 nan 8.360 nan 0.000 0.458 240 L N 0.495 121.775 121.223 0.094 0.000 2.131 240 L HA 0.060 4.399 4.340 -0.002 0.000 0.206 240 L C 2.100 178.977 176.870 0.013 0.000 1.087 240 L CA 1.590 56.453 54.840 0.038 0.000 0.767 240 L CB -0.873 41.236 42.059 0.084 0.000 0.917 240 L HN 0.019 nan 8.230 nan 0.000 0.441 241 A N 0.053 122.909 122.820 0.061 0.000 1.851 241 A HA -0.299 4.020 4.320 -0.002 0.000 0.216 241 A C 2.093 179.702 177.584 0.041 0.000 1.195 241 A CA 2.345 54.419 52.037 0.062 0.000 0.622 241 A CB -1.062 17.996 19.000 0.096 0.000 0.831 241 A HN 0.633 nan 8.150 nan 0.000 0.444 242 N N 0.087 118.825 118.700 0.064 0.000 2.149 242 N HA -0.059 4.680 4.740 -0.002 0.000 0.188 242 N C 1.917 177.422 175.510 -0.008 0.000 1.019 242 N CA 1.241 54.351 53.050 0.101 0.000 0.857 242 N CB -0.302 38.289 38.487 0.174 0.000 0.997 242 N HN 0.523 nan 8.380 nan 0.000 0.426 243 A N 1.095 123.810 122.820 -0.175 0.000 1.883 243 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 243 A C 2.108 179.539 177.584 -0.256 0.000 1.186 243 A CA 1.257 53.022 52.037 -0.454 0.000 0.624 243 A CB -0.787 18.034 19.000 -0.299 0.000 0.822 243 A HN 0.213 nan 8.150 nan 0.000 0.444 244 L N -1.101 120.016 121.223 -0.176 0.000 2.240 244 L HA -0.064 4.275 4.340 -0.002 0.000 0.211 244 L C 2.795 179.462 176.870 -0.338 0.000 1.106 244 L CA 1.027 55.703 54.840 -0.274 0.000 0.793 244 L CB -0.265 41.655 42.059 -0.232 0.000 0.927 244 L HN 0.443 nan 8.230 nan 0.000 0.446 245 S N -0.717 114.928 115.700 -0.093 0.000 2.382 245 S HA -0.255 4.214 4.470 -0.002 0.000 0.228 245 S C 1.999 176.652 174.600 0.089 0.000 1.027 245 S CA 1.227 59.447 58.200 0.033 0.000 0.991 245 S CB -0.247 63.016 63.200 0.105 0.000 0.823 245 S HN 0.512 nan 8.310 nan 0.000 0.469 246 Y N 0.947 121.239 120.300 -0.014 0.000 2.242 246 Y HA -0.161 4.388 4.550 -0.002 0.000 0.291 246 Y C 2.430 178.350 175.900 0.034 0.000 1.137 246 Y CA 1.746 59.881 58.100 0.059 0.000 1.181 246 Y CB -0.430 38.122 38.460 0.154 0.000 0.989 246 Y HN 0.395 nan 8.280 nan 0.000 0.527 247 C N -0.407 118.988 119.300 0.158 0.000 2.475 247 C HA -0.073 4.386 4.460 -0.002 0.000 0.279 247 C C 2.351 177.404 174.990 0.106 0.000 1.322 247 C CA 1.122 60.224 59.018 0.139 0.000 1.734 247 C CB -1.535 26.288 27.740 0.139 0.000 2.005 247 C HN 0.630 nan 8.230 nan 0.000 0.495 248 H N 1.435 120.562 119.070 0.093 0.000 2.421 248 H HA -0.137 4.417 4.556 -0.002 0.000 0.298 248 H C 2.519 177.873 175.328 0.043 0.000 1.087 248 H CA 1.486 57.577 56.048 0.072 0.000 1.330 248 H CB -0.053 29.754 29.762 0.075 0.000 1.388 248 H HN 0.592 nan 8.280 nan 0.000 0.526 249 S N 1.354 117.124 115.700 0.116 0.000 2.402 249 S HA -0.175 4.294 4.470 -0.002 0.000 0.233 249 S C 1.502 176.104 174.600 0.002 0.000 1.030 249 S CA 1.207 59.419 58.200 0.021 0.000 1.003 249 S CB -0.090 63.058 63.200 -0.086 0.000 0.813 249 S HN 0.381 nan 8.310 nan 0.000 0.477 250 K N 0.228 120.629 120.400 0.002 0.000 2.570 250 K HA 0.304 4.623 4.320 -0.002 0.000 0.210 250 K C 0.100 176.800 176.600 0.166 0.000 1.048 250 K CA -0.395 55.927 56.287 0.058 0.000 1.167 250 K CB 0.221 32.741 32.500 0.033 0.000 0.892 250 K HN 0.054 nan 8.250 nan 0.000 0.480 251 R N -0.037 120.556 120.500 0.155 0.000 3.989 251 R HA -0.129 4.210 4.340 -0.002 0.000 0.377 251 R C -0.576 175.826 176.300 0.169 0.000 1.158 251 R CA 0.578 56.787 56.100 0.182 0.000 1.035 251 R CB -2.548 27.879 30.300 0.210 0.000 1.557 251 R HN 0.119 nan 8.270 nan 0.000 0.551 252 V N 1.463 121.450 119.914 0.121 0.000 2.481 252 V HA 0.527 4.646 4.120 -0.002 0.000 0.286 252 V C 1.067 177.285 176.094 0.207 0.000 1.042 252 V CA -0.509 61.806 62.300 0.025 0.000 0.928 252 V CB 2.165 33.968 31.823 -0.034 0.000 0.986 252 V HN 0.080 nan 8.190 nan 0.000 0.462 253 I N 3.108 123.783 120.570 0.174 0.000 2.436 253 I HA 0.390 4.559 4.170 -0.002 0.000 0.289 253 I C 1.050 177.273 176.117 0.177 0.000 1.010 253 I CA -0.609 60.832 61.300 0.235 0.000 1.098 253 I CB 1.708 39.827 38.000 0.198 0.000 1.266 253 I HN 0.733 nan 8.210 nan 0.000 0.434 254 H N 6.673 125.780 119.070 0.062 0.000 2.317 254 H HA 0.049 4.604 4.556 -0.002 0.000 0.304 254 H C 0.968 176.266 175.328 -0.050 0.000 1.067 254 H CA 1.822 57.819 56.048 -0.084 0.000 1.352 254 H CB 0.501 30.130 29.762 -0.221 0.000 1.398 254 H HN 0.661 nan 8.280 nan 0.000 0.510 255 R N -1.077 119.440 120.500 0.028 0.000 3.789 255 R HA -0.171 4.168 4.340 -0.002 0.000 0.414 255 R C 0.025 176.284 176.300 -0.067 0.000 0.593 255 R CA 1.474 57.556 56.100 -0.030 0.000 1.562 255 R CB -1.494 28.778 30.300 -0.047 0.000 2.091 255 R HN 0.310 nan 8.270 nan 0.000 0.382 256 D N 1.014 121.309 120.400 -0.174 0.000 2.772 256 D HA 0.279 4.918 4.640 -0.002 0.000 0.272 256 D C -0.338 175.967 176.300 0.008 0.000 1.314 256 D CA -0.227 53.654 54.000 -0.199 0.000 0.835 256 D CB 0.095 40.662 40.800 -0.389 0.000 1.080 256 D HN 0.224 nan 8.370 nan 0.000 0.482 257 I N 2.584 123.220 120.570 0.111 0.000 2.372 257 I HA 0.045 4.214 4.170 -0.002 0.000 0.298 257 I C 0.687 176.598 176.117 -0.342 0.000 1.137 257 I CA 0.173 61.428 61.300 -0.074 0.000 1.314 257 I CB -0.161 37.792 38.000 -0.078 0.000 1.444 257 I HN -0.062 nan 8.210 nan 0.000 0.541 258 K N 6.125 126.243 120.400 -0.470 0.000 2.443 258 K HA 0.566 4.885 4.320 -0.002 0.000 0.251 258 K C -2.742 173.645 176.600 -0.356 0.000 0.972 258 K CA -1.863 53.913 56.287 -0.852 0.000 0.833 258 K CB 2.001 33.778 32.500 -1.206 0.000 1.317 258 K HN -0.132 nan 8.250 nan 0.000 0.441 259 P HA -0.217 nan 4.420 nan 0.000 0.217 259 P C 0.409 177.761 177.300 0.087 0.000 1.148 259 P CA 1.437 64.578 63.100 0.069 0.000 0.828 259 P CB 0.101 31.930 31.700 0.215 0.000 0.783 260 E N -0.832 119.385 120.200 0.028 0.000 2.209 260 E HA -0.161 4.188 4.350 -0.002 0.000 0.196 260 E C 1.010 177.558 176.600 -0.087 0.000 0.993 260 E CA 0.841 57.181 56.400 -0.099 0.000 0.819 260 E CB -0.726 28.820 29.700 -0.257 0.000 0.745 260 E HN 0.329 nan 8.360 nan 0.000 0.477 261 N N 0.262 118.905 118.700 -0.095 0.000 2.336 261 N HA 0.114 4.853 4.740 -0.002 0.000 0.189 261 N C -0.405 175.059 175.510 -0.077 0.000 1.113 261 N CA 0.330 53.332 53.050 -0.079 0.000 0.858 261 N CB 0.438 38.877 38.487 -0.080 0.000 0.970 261 N HN 0.085 nan 8.380 nan 0.000 0.471 262 L N 1.206 122.392 121.223 -0.061 0.000 2.294 262 L HA 0.437 4.776 4.340 -0.002 0.000 0.283 262 L C -0.196 176.636 176.870 -0.063 0.000 1.015 262 L CA -0.438 54.358 54.840 -0.073 0.000 0.831 262 L CB 1.409 43.428 42.059 -0.068 0.000 1.217 262 L HN -0.178 nan 8.230 nan 0.000 0.420 263 L N 3.623 124.807 121.223 -0.065 0.000 2.448 263 L HA 0.593 4.932 4.340 -0.002 0.000 0.258 263 L C -0.413 176.408 176.870 -0.081 0.000 1.104 263 L CA -0.681 54.122 54.840 -0.062 0.000 0.800 263 L CB 1.502 43.529 42.059 -0.054 0.000 1.241 263 L HN 0.428 nan 8.230 nan 0.000 0.472 264 L N -0.097 121.077 121.223 -0.081 0.000 2.386 264 L HA 0.612 4.951 4.340 -0.002 0.000 0.271 264 L C 0.210 177.023 176.870 -0.095 0.000 0.993 264 L CA -0.501 54.296 54.840 -0.073 0.000 0.819 264 L CB 1.864 43.891 42.059 -0.054 0.000 1.294 264 L HN 0.614 nan 8.230 nan 0.000 0.414 265 G N -0.181 108.576 108.800 -0.071 0.000 2.537 265 G HA2 0.343 4.302 3.960 -0.002 0.000 0.297 265 G HA3 0.343 4.302 3.960 -0.002 0.000 0.297 265 G C 0.939 175.794 174.900 -0.074 0.000 1.310 265 G CA 0.257 45.306 45.100 -0.085 0.000 1.027 265 G HN 0.709 nan 8.290 nan 0.000 0.505 266 S N -0.365 115.293 115.700 -0.069 0.000 2.365 266 S HA -0.177 4.292 4.470 -0.002 0.000 0.225 266 S C 2.544 177.121 174.600 -0.037 0.000 1.039 266 S CA 1.926 60.097 58.200 -0.049 0.000 1.033 266 S CB -0.800 62.380 63.200 -0.034 0.000 0.887 266 S HN 1.235 nan 8.310 nan 0.000 0.447 267 A N 1.342 124.143 122.820 -0.031 0.000 2.139 267 A HA 0.292 4.611 4.320 -0.002 0.000 0.221 267 A C 2.041 179.606 177.584 -0.032 0.000 1.159 267 A CA 1.517 53.538 52.037 -0.028 0.000 0.662 267 A CB -1.650 17.339 19.000 -0.019 0.000 0.796 267 A HN 1.853 nan 8.150 nan 0.000 0.463 268 G N -0.779 108.003 108.800 -0.030 0.000 2.136 268 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.242 268 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.242 268 G C -0.064 174.852 174.900 0.027 0.000 0.989 268 G CA 0.425 45.513 45.100 -0.020 0.000 0.682 268 G HN 1.076 nan 8.290 nan 0.000 0.522 269 E N 0.383 120.595 120.200 0.020 0.000 2.283 269 E HA 0.542 4.891 4.350 -0.002 0.000 0.271 269 E C -0.005 176.620 176.600 0.041 0.000 1.031 269 E CA -1.066 55.366 56.400 0.053 0.000 0.868 269 E CB 1.752 31.469 29.700 0.029 0.000 1.094 269 E HN 0.445 nan 8.360 nan 0.000 0.401 270 L N 2.038 123.301 121.223 0.067 0.000 2.367 270 L HA 0.254 4.593 4.340 -0.002 0.000 0.275 270 L C -0.293 176.566 176.870 -0.018 0.000 1.129 270 L CA -0.027 54.803 54.840 -0.018 0.000 0.839 270 L CB 0.304 42.356 42.059 -0.012 0.000 1.133 270 L HN 0.498 nan 8.230 nan 0.000 0.453 271 K N 6.283 126.655 120.400 -0.048 0.000 2.502 271 K HA 0.429 4.748 4.320 -0.002 0.000 0.254 271 K C -1.038 175.531 176.600 -0.052 0.000 0.947 271 K CA -0.483 55.783 56.287 -0.035 0.000 0.834 271 K CB 1.779 34.264 32.500 -0.025 0.000 1.112 271 K HN 0.511 nan 8.250 nan 0.000 0.427 272 I N 3.337 123.868 120.570 -0.066 0.000 2.505 272 I HA 0.075 4.244 4.170 -0.002 0.000 0.287 272 I C 0.566 176.685 176.117 0.003 0.000 1.104 272 I CA 0.081 61.306 61.300 -0.124 0.000 1.387 272 I CB 0.792 38.632 38.000 -0.266 0.000 1.404 272 I HN 0.628 nan 8.210 nan 0.000 0.528 273 A N 4.801 127.618 122.820 -0.005 0.000 2.248 273 A HA 0.499 4.818 4.320 -0.002 0.000 0.316 273 A C -0.094 177.575 177.584 0.141 0.000 1.101 273 A CA -0.377 51.724 52.037 0.108 0.000 0.875 273 A CB 0.562 19.594 19.000 0.053 0.000 1.207 273 A HN 0.757 nan 8.150 nan 0.000 0.504 274 D N -1.965 118.589 120.400 0.257 0.000 5.167 274 D HA -0.154 4.485 4.640 -0.002 0.000 0.237 274 D C -1.153 175.248 176.300 0.168 0.000 1.278 274 D CA 0.780 54.905 54.000 0.209 0.000 1.266 274 D CB -0.847 39.995 40.800 0.071 0.000 0.704 274 D HN 0.382 nan 8.370 nan 0.000 0.350 275 F N 2.014 122.008 119.950 0.073 0.000 2.908 275 F HA 0.402 4.927 4.527 -0.003 0.000 0.328 275 F C 1.888 177.681 175.800 -0.012 0.000 1.211 275 F CA -0.002 58.012 58.000 0.024 0.000 1.291 275 F CB 0.818 39.852 39.000 0.057 0.000 0.962 275 F HN 0.385 nan 8.300 nan 0.000 0.505 276 G N -0.285 108.587 108.800 0.119 0.000 2.446 276 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.217 276 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.217 276 G C 0.501 175.488 174.900 0.144 0.000 1.168 276 G CA 0.472 45.647 45.100 0.124 0.000 0.771 276 G HN 0.397 nan 8.290 nan 0.000 0.551 277 W N 1.329 122.535 121.300 -0.157 0.000 2.385 277 W HA 0.711 5.370 4.660 -0.003 0.000 0.393 277 W C 0.448 176.861 176.519 -0.176 0.000 0.720 277 W CA -1.214 56.043 57.345 -0.147 0.000 2.575 277 W CB -0.075 29.289 29.460 -0.160 0.000 1.693 277 W HN -0.040 nan 8.180 nan 0.000 0.767 278 S N 0.623 116.346 115.700 0.039 0.000 2.525 278 S HA 0.708 5.177 4.470 -0.002 0.000 0.290 278 S C -0.821 173.810 174.600 0.050 0.000 1.152 278 S CA -0.540 57.686 58.200 0.043 0.000 1.072 278 S CB 1.329 64.646 63.200 0.195 0.000 1.027 278 S HN -0.047 nan 8.310 nan 0.000 0.500 279 V N 4.369 124.316 119.914 0.056 0.000 2.841 279 V HA 0.518 4.637 4.120 -0.002 0.000 0.310 279 V C -0.881 175.230 176.094 0.028 0.000 1.090 279 V CA -0.551 61.787 62.300 0.063 0.000 0.930 279 V CB 1.856 33.753 31.823 0.123 0.000 1.014 279 V HN 1.091 nan 8.190 nan 0.000 0.425 292 T N 1.416 115.967 114.554 -0.006 0.000 2.736 292 T HA 0.167 4.516 4.350 -0.002 0.000 0.275 292 T C 1.904 176.559 174.700 -0.075 0.000 0.962 292 T CA 0.167 62.261 62.100 -0.011 0.000 1.214 292 T CB -0.612 68.279 68.868 0.040 0.000 0.904 292 T HN 0.397 nan 8.240 nan 0.000 0.529 293 L N 3.847 124.972 121.223 -0.164 0.000 2.265 293 L HA -0.043 4.296 4.340 -0.002 0.000 0.215 293 L C 2.472 179.226 176.870 -0.194 0.000 1.117 293 L CA 0.673 55.366 54.840 -0.246 0.000 0.782 293 L CB -0.315 41.482 42.059 -0.436 0.000 0.914 293 L HN 0.615 nan 8.230 nan 0.000 0.441 294 D N 0.030 120.322 120.400 -0.179 0.000 2.254 294 D HA -0.241 4.398 4.640 -0.002 0.000 0.201 294 D C 1.449 177.480 176.300 -0.448 0.000 0.998 294 D CA 1.863 55.668 54.000 -0.325 0.000 0.885 294 D CB 0.024 40.536 40.800 -0.480 0.000 0.915 294 D HN 0.481 nan 8.370 nan 0.000 0.460 295 Y N -0.546 119.749 120.300 -0.008 0.000 2.445 295 Y HA 0.265 4.814 4.550 -0.002 0.000 0.247 295 Y C 0.923 176.871 175.900 0.079 0.000 1.129 295 Y CA -0.322 57.805 58.100 0.045 0.000 1.251 295 Y CB 0.617 39.066 38.460 -0.017 0.000 1.176 295 Y HN -0.210 nan 8.280 nan 0.000 0.522 296 L N 4.051 125.294 121.223 0.034 0.000 2.349 296 L HA 0.284 4.623 4.340 -0.002 0.000 0.275 296 L C -2.204 174.429 176.870 -0.396 0.000 1.115 296 L CA -1.921 52.833 54.840 -0.143 0.000 0.820 296 L CB 0.895 42.816 42.059 -0.229 0.000 1.135 296 L HN -0.146 nan 8.230 nan 0.000 0.445 297 P HA 0.248 nan 4.420 nan 0.000 0.278 297 P C -2.402 174.231 177.300 -1.111 0.000 1.258 297 P CA -1.858 60.318 63.100 -1.540 0.000 0.811 297 P CB 0.567 31.610 31.700 -1.095 0.000 1.063 298 P HA -0.234 nan 4.420 nan 0.000 0.216 298 P C 1.652 178.575 177.300 -0.628 0.000 1.154 298 P CA 1.846 64.372 63.100 -0.956 0.000 0.865 298 P CB -0.179 30.732 31.700 -1.315 0.000 0.789 299 E N -0.461 119.411 120.200 -0.548 0.000 2.058 299 E HA -0.208 4.141 4.350 -0.002 0.000 0.194 299 E C 2.032 178.504 176.600 -0.213 0.000 0.997 299 E CA 1.403 57.633 56.400 -0.283 0.000 0.801 299 E CB -1.308 28.283 29.700 -0.183 0.000 0.746 299 E HN 0.253 nan 8.360 nan 0.000 0.450 300 M N 0.391 119.828 119.600 -0.272 0.000 2.132 300 M HA -0.047 4.432 4.480 -0.002 0.000 0.263 300 M C 2.603 178.794 176.300 -0.182 0.000 1.065 300 M CA 1.172 56.353 55.300 -0.199 0.000 1.122 300 M CB -0.154 32.279 32.600 -0.279 0.000 1.365 300 M HN 0.107 nan 8.290 nan 0.000 0.411 301 I N 0.114 120.496 120.570 -0.314 0.000 2.252 301 I HA -0.286 3.883 4.170 -0.002 0.000 0.245 301 I C 1.695 177.669 176.117 -0.239 0.000 1.102 301 I CA 1.496 62.574 61.300 -0.369 0.000 1.385 301 I CB -0.012 37.578 38.000 -0.683 0.000 1.064 301 I HN 0.328 nan 8.210 nan 0.000 0.414 302 E N 0.592 120.669 120.200 -0.205 0.000 2.478 302 E HA 0.028 4.377 4.350 -0.002 0.000 0.198 302 E C 0.723 177.346 176.600 0.038 0.000 1.046 302 E CA 0.489 56.886 56.400 -0.006 0.000 0.870 302 E CB -0.010 29.678 29.700 -0.020 0.000 0.818 302 E HN 0.606 nan 8.360 nan 0.000 0.527 303 G N 2.051 110.857 108.800 0.009 0.000 2.587 303 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.274 303 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.274 303 G C -0.312 174.606 174.900 0.030 0.000 1.046 303 G CA 0.200 45.323 45.100 0.037 0.000 1.308 303 G HN 0.082 nan 8.290 nan 0.000 0.529 304 R N 0.196 120.715 120.500 0.030 0.000 2.962 304 R HA 0.670 5.009 4.340 -0.002 0.000 0.256 304 R C 0.143 176.460 176.300 0.028 0.000 1.199 304 R CA -1.418 54.694 56.100 0.020 0.000 1.012 304 R CB 0.537 30.838 30.300 0.002 0.000 1.289 304 R HN 0.429 nan 8.270 nan 0.000 0.462 305 M N 3.477 123.078 119.600 0.001 0.000 2.435 305 M HA 0.027 4.506 4.480 -0.002 0.000 0.338 305 M C -0.524 175.781 176.300 0.007 0.000 1.628 305 M CA 0.637 55.921 55.300 -0.027 0.000 1.215 305 M CB -0.241 32.344 32.600 -0.024 0.000 1.905 305 M HN 0.412 nan 8.290 nan 0.000 0.457 306 H N 4.375 123.425 119.070 -0.034 0.000 2.495 306 H HA 0.607 5.162 4.556 -0.002 0.000 0.348 306 H C -1.574 173.738 175.328 -0.026 0.000 1.113 306 H CA -0.945 55.079 56.048 -0.041 0.000 1.195 306 H CB 1.212 30.944 29.762 -0.050 0.000 1.521 306 H HN 0.771 nan 8.280 nan 0.000 0.509 307 D N 2.639 123.106 120.400 0.113 0.000 2.689 307 D HA -0.027 4.612 4.640 -0.002 0.000 0.255 307 D C 0.894 177.232 176.300 0.063 0.000 1.113 307 D CA -0.624 53.407 54.000 0.051 0.000 1.115 307 D CB 1.049 41.846 40.800 -0.005 0.000 1.334 307 D HN 0.710 nan 8.370 nan 0.000 0.621 308 E N -0.023 120.147 120.200 -0.049 0.000 2.501 308 E HA -0.174 4.175 4.350 -0.002 0.000 0.203 308 E C 1.051 177.525 176.600 -0.210 0.000 1.072 308 E CA 0.577 56.841 56.400 -0.227 0.000 0.885 308 E CB -0.227 29.110 29.700 -0.605 0.000 0.813 308 E HN 0.328 nan 8.360 nan 0.000 0.556 309 K N 1.227 121.589 120.400 -0.064 0.000 2.432 309 K HA -0.031 4.288 4.320 -0.002 0.000 0.196 309 K C 2.272 178.919 176.600 0.079 0.000 1.038 309 K CA 0.889 57.184 56.287 0.013 0.000 0.986 309 K CB -0.023 32.495 32.500 0.031 0.000 0.782 309 K HN 0.255 nan 8.250 nan 0.000 0.485 310 V N -0.559 119.394 119.914 0.064 0.000 2.332 310 V HA -0.220 3.899 4.120 -0.002 0.000 0.248 310 V C 1.425 177.613 176.094 0.157 0.000 1.055 310 V CA 1.883 64.222 62.300 0.065 0.000 1.038 310 V CB -0.427 31.380 31.823 -0.027 0.000 0.651 310 V HN 0.066 nan 8.190 nan 0.000 0.450 311 D N 0.391 120.895 120.400 0.174 0.000 2.310 311 D HA -0.028 4.611 4.640 -0.002 0.000 0.212 311 D C 1.947 178.363 176.300 0.193 0.000 0.965 311 D CA 1.317 55.444 54.000 0.213 0.000 0.879 311 D CB -0.059 40.937 40.800 0.327 0.000 0.921 311 D HN 0.503 nan 8.370 nan 0.000 0.510 312 L N -0.482 120.858 121.223 0.195 0.000 2.209 312 L HA 0.010 4.349 4.340 -0.002 0.000 0.207 312 L C 2.334 179.294 176.870 0.150 0.000 1.094 312 L CA 0.395 55.330 54.840 0.158 0.000 0.790 312 L CB -0.120 42.029 42.059 0.149 0.000 0.932 312 L HN 0.160 nan 8.230 nan 0.000 0.447 313 W N 0.846 122.157 121.300 0.018 0.000 2.354 313 W HA -0.203 4.456 4.660 -0.002 0.000 0.315 313 W C 2.373 178.895 176.519 0.005 0.000 1.206 313 W CA 1.812 59.157 57.345 -0.001 0.000 1.290 313 W CB -0.255 29.186 29.460 -0.031 0.000 1.152 313 W HN 0.123 nan 8.180 nan 0.000 0.489 314 S N 1.366 117.232 115.700 0.277 0.000 2.380 314 S HA -0.257 4.212 4.470 -0.002 0.000 0.229 314 S C 1.661 176.278 174.600 0.028 0.000 1.043 314 S CA 1.717 60.022 58.200 0.175 0.000 1.038 314 S CB -0.861 62.439 63.200 0.167 0.000 0.872 314 S HN 0.197 nan 8.310 nan 0.000 0.456 315 L N 1.701 122.931 121.223 0.011 0.000 2.156 315 L HA 0.137 4.476 4.340 -0.002 0.000 0.208 315 L C 2.267 179.078 176.870 -0.099 0.000 1.095 315 L CA 1.604 56.429 54.840 -0.024 0.000 0.770 315 L CB -1.561 40.516 42.059 0.029 0.000 0.914 315 L HN 0.320 nan 8.230 nan 0.000 0.439 316 G N -1.311 107.389 108.800 -0.168 0.000 2.404 316 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.215 316 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.215 316 G C 1.582 176.275 174.900 -0.345 0.000 1.174 316 G CA 0.947 45.874 45.100 -0.289 0.000 0.780 316 G HN 0.261 nan 8.290 nan 0.000 0.537 317 V N 1.316 120.998 119.914 -0.386 0.000 2.219 317 V HA -0.180 3.939 4.120 -0.002 0.000 0.248 317 V C 2.871 178.846 176.094 -0.198 0.000 1.053 317 V CA 1.412 63.520 62.300 -0.320 0.000 1.009 317 V CB -0.604 31.130 31.823 -0.148 0.000 0.636 317 V HN 0.210 nan 8.190 nan 0.000 0.445 318 L N -0.294 120.833 121.223 -0.160 0.000 2.021 318 L HA -0.294 4.045 4.340 -0.002 0.000 0.215 318 L C 2.725 179.239 176.870 -0.593 0.000 1.074 318 L CA 2.670 57.266 54.840 -0.407 0.000 0.760 318 L CB -1.668 40.135 42.059 -0.426 0.000 0.889 318 L HN 0.670 nan 8.230 nan 0.000 0.433 319 C N -1.197 117.931 119.300 -0.286 0.000 2.429 319 C HA -0.244 4.215 4.460 -0.002 0.000 0.277 319 C C 2.903 177.872 174.990 -0.035 0.000 1.262 319 C CA 0.534 59.494 59.018 -0.097 0.000 1.733 319 C CB -0.917 26.800 27.740 -0.038 0.000 2.010 319 C HN 0.586 nan 8.230 nan 0.000 0.483 320 Y N 1.548 121.713 120.300 -0.226 0.000 2.200 320 Y HA -0.096 4.453 4.550 -0.002 0.000 0.290 320 Y C 2.434 178.261 175.900 -0.122 0.000 1.137 320 Y CA 2.380 60.368 58.100 -0.187 0.000 1.163 320 Y CB -0.667 37.590 38.460 -0.339 0.000 0.988 320 Y HN 0.492 nan 8.280 nan 0.000 0.518 321 E N -0.734 119.520 120.200 0.090 0.000 2.077 321 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 321 E C 1.968 178.607 176.600 0.064 0.000 0.989 321 E CA 1.322 57.754 56.400 0.054 0.000 0.800 321 E CB -0.284 29.400 29.700 -0.027 0.000 0.746 321 E HN 0.409 nan 8.360 nan 0.000 0.452 322 F N 0.891 120.852 119.950 0.017 0.000 2.095 322 F HA -0.192 4.334 4.527 -0.002 0.000 0.298 322 F C 2.244 178.040 175.800 -0.007 0.000 1.104 322 F CA 0.977 58.969 58.000 -0.015 0.000 1.232 322 F CB -0.931 38.256 39.000 0.311 0.000 0.987 322 F HN 0.096 nan 8.300 nan 0.000 0.475 323 L N -1.074 120.299 121.223 0.250 0.000 2.056 323 L HA -0.157 4.182 4.340 -0.002 0.000 0.207 323 L C 2.187 179.154 176.870 0.162 0.000 1.078 323 L CA 0.821 55.773 54.840 0.186 0.000 0.749 323 L CB -0.505 41.620 42.059 0.110 0.000 0.901 323 L HN -0.050 nan 8.230 nan 0.000 0.433 324 V N -1.363 118.565 119.914 0.023 0.000 3.125 324 V HA 0.217 4.336 4.120 -0.002 0.000 0.249 324 V C 1.608 177.763 176.094 0.103 0.000 1.113 324 V CA 1.121 63.453 62.300 0.053 0.000 1.106 324 V CB 0.433 32.040 31.823 -0.360 0.000 0.768 324 V HN 0.662 nan 8.190 nan 0.000 0.468 325 G N 1.004 109.824 108.800 0.034 0.000 2.218 325 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.216 325 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.216 325 G C 0.218 175.116 174.900 -0.004 0.000 0.994 325 G CA 0.224 45.316 45.100 -0.013 0.000 0.637 325 G HN 0.676 nan 8.290 nan 0.000 0.505 326 K N -0.593 119.837 120.400 0.051 0.000 2.575 326 K HA 0.636 4.955 4.320 -0.002 0.000 0.279 326 K C -3.628 173.006 176.600 0.057 0.000 0.969 326 K CA -1.980 54.329 56.287 0.037 0.000 0.868 326 K CB 2.509 35.023 32.500 0.024 0.000 1.457 326 K HN 0.002 nan 8.250 nan 0.000 0.426 327 P HA 0.174 nan 4.420 nan 0.000 0.274 327 P C -2.037 175.013 177.300 -0.416 0.000 1.231 327 P CA -1.499 61.465 63.100 -0.226 0.000 0.790 327 P CB 0.328 31.824 31.700 -0.340 0.000 0.951 328 P HA -0.043 nan 4.420 nan 0.000 0.226 328 P C 0.255 176.951 177.300 -1.006 0.000 1.153 328 P CA 1.336 63.561 63.100 -1.459 0.000 0.777 328 P CB -0.083 30.240 31.700 -2.294 0.000 0.794 329 F N -0.262 119.479 119.950 -0.349 0.000 2.639 329 F HA 0.301 4.827 4.527 -0.002 0.000 0.302 329 F C 1.045 176.741 175.800 -0.174 0.000 1.097 329 F CA -1.256 56.620 58.000 -0.207 0.000 1.294 329 F CB -0.573 38.329 39.000 -0.163 0.000 1.027 329 F HN -0.123 nan 8.300 nan 0.000 0.550 330 E N 1.776 121.931 120.200 -0.075 0.000 2.465 330 E HA 0.386 4.735 4.350 -0.002 0.000 0.260 330 E C -0.121 176.470 176.600 -0.016 0.000 0.980 330 E CA 0.091 56.460 56.400 -0.052 0.000 0.927 330 E CB 0.580 30.244 29.700 -0.061 0.000 0.934 330 E HN 0.304 nan 8.360 nan 0.000 0.459 331 A N 4.171 126.989 122.820 -0.004 0.000 2.504 331 A HA 0.367 4.686 4.320 -0.002 0.000 0.285 331 A C 0.052 177.646 177.584 0.017 0.000 1.261 331 A CA -0.705 51.339 52.037 0.011 0.000 0.741 331 A CB 1.277 20.288 19.000 0.020 0.000 1.327 331 A HN 0.783 nan 8.150 nan 0.000 0.441 332 N N -0.372 118.342 118.700 0.025 0.000 2.392 332 N HA 0.048 4.787 4.740 -0.002 0.000 0.177 332 N C 0.175 175.712 175.510 0.044 0.000 1.066 332 N CA 1.410 54.478 53.050 0.030 0.000 0.895 332 N CB 0.525 39.028 38.487 0.026 0.000 0.988 332 N HN 0.860 nan 8.380 nan 0.000 0.457 333 T N -3.724 110.862 114.554 0.054 0.000 2.901 333 T HA 0.220 4.569 4.350 -0.002 0.000 0.293 333 T C 0.634 175.406 174.700 0.121 0.000 1.084 333 T CA -0.815 61.337 62.100 0.088 0.000 1.008 333 T CB 1.663 70.580 68.868 0.082 0.000 1.170 333 T HN 0.039 nan 8.240 nan 0.000 0.509 334 Y N 1.157 121.475 120.300 0.029 0.000 2.200 334 Y HA -0.093 4.456 4.550 -0.001 0.000 0.290 334 Y C 2.600 178.546 175.900 0.077 0.000 1.137 334 Y CA 1.662 59.789 58.100 0.046 0.000 1.163 334 Y CB -0.123 38.362 38.460 0.041 0.000 0.988 334 Y HN 0.713 nan 8.280 nan 0.000 0.518 335 Q N 0.323 120.314 119.800 0.318 0.000 2.046 335 Q HA -0.118 4.221 4.340 -0.002 0.000 0.200 335 Q C 2.524 178.594 176.000 0.117 0.000 0.975 335 Q CA 2.481 58.407 55.803 0.206 0.000 0.836 335 Q CB -0.578 28.230 28.738 0.116 0.000 0.896 335 Q HN 0.674 nan 8.270 nan 0.000 0.428 336 E N 0.255 120.506 120.200 0.085 0.000 2.072 336 E HA -0.153 4.196 4.350 -0.002 0.000 0.191 336 E C 2.057 178.687 176.600 0.050 0.000 0.985 336 E CA 1.672 58.107 56.400 0.058 0.000 0.801 336 E CB -1.357 28.369 29.700 0.044 0.000 0.750 336 E HN 0.436 nan 8.360 nan 0.000 0.452 337 T N -0.522 114.045 114.554 0.022 0.000 2.759 337 T HA -0.137 4.212 4.350 -0.002 0.000 0.269 337 T C 1.770 176.426 174.700 -0.075 0.000 1.042 337 T CA 1.222 63.303 62.100 -0.032 0.000 1.140 337 T CB -0.496 68.316 68.868 -0.094 0.000 0.864 337 T HN 0.587 nan 8.240 nan 0.000 0.455 338 Y N 1.792 121.976 120.300 -0.192 0.000 2.128 338 Y HA -0.202 4.346 4.550 -0.002 0.000 0.284 338 Y C 2.422 178.237 175.900 -0.142 0.000 1.154 338 Y CA 1.442 59.420 58.100 -0.204 0.000 1.149 338 Y CB -0.005 38.368 38.460 -0.145 0.000 0.976 338 Y HN 0.078 nan 8.280 nan 0.000 0.505 339 K N -0.186 120.351 120.400 0.229 0.000 2.025 339 K HA -0.156 4.163 4.320 -0.002 0.000 0.207 339 K C 2.167 178.796 176.600 0.047 0.000 1.049 339 K CA 1.433 57.805 56.287 0.142 0.000 0.933 339 K CB -0.201 32.351 32.500 0.088 0.000 0.714 339 K HN 0.299 nan 8.250 nan 0.000 0.438 340 R N 0.575 121.098 120.500 0.038 0.000 2.117 340 R HA -0.126 4.213 4.340 -0.002 0.000 0.243 340 R C 2.269 178.542 176.300 -0.043 0.000 1.143 340 R CA 1.345 57.496 56.100 0.085 0.000 0.968 340 R CB -0.341 30.057 30.300 0.164 0.000 0.863 340 R HN 0.240 nan 8.270 nan 0.000 0.444 341 I N -0.584 119.787 120.570 -0.331 0.000 2.296 341 I HA -0.194 3.975 4.170 -0.002 0.000 0.242 341 I C 2.494 178.317 176.117 -0.490 0.000 1.087 341 I CA 0.772 61.603 61.300 -0.782 0.000 1.393 341 I CB -0.252 37.306 38.000 -0.738 0.000 1.093 341 I HN 0.078 nan 8.210 nan 0.000 0.421 342 S N 0.716 116.217 115.700 -0.331 0.000 2.420 342 S HA -0.146 4.323 4.470 -0.002 0.000 0.237 342 S C 1.714 176.339 174.600 0.042 0.000 1.023 342 S CA 1.470 59.581 58.200 -0.149 0.000 0.991 342 S CB -0.213 63.003 63.200 0.026 0.000 0.792 342 S HN 0.350 nan 8.310 nan 0.000 0.488 343 R N -0.199 120.322 120.500 0.035 0.000 2.577 343 R HA 0.308 4.647 4.340 -0.002 0.000 0.344 343 R C 0.277 176.660 176.300 0.139 0.000 1.037 343 R CA 0.145 56.300 56.100 0.092 0.000 1.102 343 R CB 0.649 30.983 30.300 0.056 0.000 1.313 343 R HN 0.179 nan 8.270 nan 0.000 0.561 344 V N 1.814 121.840 119.914 0.186 0.000 4.614 344 V HA -0.285 3.834 4.120 -0.002 0.000 0.246 344 V C -0.134 176.170 176.094 0.351 0.000 0.564 344 V CA 1.498 64.060 62.300 0.436 0.000 0.790 344 V CB -1.834 30.266 31.823 0.461 0.000 0.747 344 V HN 0.491 nan 8.190 nan 0.000 1.119 345 E N 1.000 121.392 120.200 0.320 0.000 1.932 345 E HA 0.489 4.838 4.350 -0.002 0.000 0.275 345 E C -0.139 176.501 176.600 0.067 0.000 1.159 345 E CA -0.177 56.278 56.400 0.091 0.000 0.905 345 E CB 0.312 30.053 29.700 0.068 0.000 1.059 345 E HN 0.701 nan 8.360 nan 0.000 0.400 346 F N -0.099 119.737 119.950 -0.191 0.000 2.588 346 F HA 0.740 5.266 4.527 -0.002 0.000 0.314 346 F C -0.358 175.160 175.800 -0.469 0.000 1.069 346 F CA -1.024 56.665 58.000 -0.518 0.000 0.931 346 F CB 1.519 39.954 39.000 -0.942 0.000 1.260 346 F HN 0.064 nan 8.300 nan 0.000 0.465 347 T N -1.033 113.380 114.554 -0.234 0.000 2.883 347 T HA 0.687 5.036 4.350 -0.002 0.000 0.301 347 T C -1.538 173.052 174.700 -0.185 0.000 1.158 347 T CA -0.804 61.140 62.100 -0.259 0.000 1.007 347 T CB 1.483 70.264 68.868 -0.145 0.000 1.186 347 T HN 0.571 nan 8.240 nan 0.000 0.499 348 F N 1.672 121.667 119.950 0.075 0.000 2.427 348 F HA 0.557 5.083 4.527 -0.002 0.000 0.346 348 F C -2.020 173.656 175.800 -0.206 0.000 1.120 348 F CA -2.084 55.877 58.000 -0.064 0.000 1.033 348 F CB 1.513 40.459 39.000 -0.090 0.000 1.126 348 F HN 0.409 nan 8.300 nan 0.000 0.462 349 P HA 0.067 nan 4.420 nan 0.000 0.270 349 P C 0.162 177.200 177.300 -0.436 0.000 1.223 349 P CA -0.146 62.712 63.100 -0.404 0.000 0.785 349 P CB 0.794 32.011 31.700 -0.805 0.000 0.923 350 D N 0.384 120.617 120.400 -0.278 0.000 2.182 350 D HA -0.145 4.494 4.640 -0.002 0.000 0.201 350 D C 1.478 177.707 176.300 -0.120 0.000 0.986 350 D CA 1.311 55.228 54.000 -0.139 0.000 0.847 350 D CB -0.449 40.330 40.800 -0.035 0.000 0.942 350 D HN 0.555 nan 8.370 nan 0.000 0.467 351 F N -0.356 119.586 119.950 -0.013 0.000 2.748 351 F HA 0.123 4.649 4.527 -0.002 0.000 0.299 351 F C 0.673 176.448 175.800 -0.041 0.000 1.154 351 F CA -0.262 57.726 58.000 -0.020 0.000 1.446 351 F CB -0.397 38.595 39.000 -0.013 0.000 1.112 351 F HN -0.351 nan 8.300 nan 0.000 0.584 352 V N 3.433 123.236 119.914 -0.184 0.000 2.415 352 V HA 0.067 4.186 4.120 -0.002 0.000 0.267 352 V C 0.936 176.941 176.094 -0.149 0.000 1.042 352 V CA -0.272 61.945 62.300 -0.138 0.000 1.000 352 V CB 0.094 31.712 31.823 -0.341 0.000 1.015 352 V HN 0.512 nan 8.190 nan 0.000 0.478 353 T N 1.562 116.085 114.554 -0.051 0.000 2.795 353 T HA 0.036 4.385 4.350 -0.002 0.000 0.314 353 T C 1.105 175.694 174.700 -0.184 0.000 1.069 353 T CA 0.057 62.132 62.100 -0.042 0.000 1.071 353 T CB 0.842 69.775 68.868 0.107 0.000 0.988 353 T HN 0.650 nan 8.240 nan 0.000 0.543 354 E N 1.425 121.557 120.200 -0.113 0.000 2.077 354 E HA 0.000 4.349 4.350 -0.002 0.000 0.193 354 E C 2.322 178.808 176.600 -0.190 0.000 0.989 354 E CA 1.885 58.198 56.400 -0.146 0.000 0.800 354 E CB -1.041 28.626 29.700 -0.054 0.000 0.746 354 E HN 0.893 nan 8.360 nan 0.000 0.452 355 G N -0.208 108.521 108.800 -0.118 0.000 2.448 355 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.218 355 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.218 355 G C 1.618 176.174 174.900 -0.572 0.000 1.135 355 G CA 0.732 45.779 45.100 -0.089 0.000 0.784 355 G HN 0.414 nan 8.290 nan 0.000 0.543 356 A N 1.521 123.720 122.820 -1.035 0.000 1.865 356 A HA -0.067 4.252 4.320 -0.002 0.000 0.217 356 A C 2.435 179.531 177.584 -0.814 0.000 1.191 356 A CA 1.656 52.902 52.037 -1.318 0.000 0.623 356 A CB -0.458 17.955 19.000 -0.978 0.000 0.826 356 A HN 0.348 nan 8.150 nan 0.000 0.444 357 R N -0.457 119.570 120.500 -0.788 0.000 2.103 357 R HA -0.180 4.159 4.340 -0.002 0.000 0.242 357 R C 2.007 178.078 176.300 -0.381 0.000 1.142 357 R CA 1.518 57.054 56.100 -0.940 0.000 0.960 357 R CB -0.656 29.021 30.300 -1.037 0.000 0.858 357 R HN 0.676 nan 8.270 nan 0.000 0.439 358 D N 0.958 121.188 120.400 -0.283 0.000 2.084 358 D HA -0.156 4.483 4.640 -0.002 0.000 0.194 358 D C 1.931 178.173 176.300 -0.097 0.000 0.990 358 D CA 1.053 55.007 54.000 -0.077 0.000 0.826 358 D CB 0.097 40.935 40.800 0.063 0.000 0.971 358 D HN 0.053 nan 8.370 nan 0.000 0.453 359 L N 1.004 122.022 121.223 -0.342 0.000 2.046 359 L HA -0.089 4.250 4.340 -0.002 0.000 0.208 359 L C 2.318 179.037 176.870 -0.251 0.000 1.077 359 L CA 1.303 55.872 54.840 -0.451 0.000 0.747 359 L CB -0.708 40.898 42.059 -0.755 0.000 0.896 359 L HN 0.059 nan 8.230 nan 0.000 0.432 360 I N -0.949 119.462 120.570 -0.264 0.000 2.179 360 I HA -0.280 3.889 4.170 -0.002 0.000 0.242 360 I C 2.430 178.457 176.117 -0.151 0.000 1.088 360 I CA 1.437 62.609 61.300 -0.213 0.000 1.357 360 I CB -0.521 37.401 38.000 -0.131 0.000 1.051 360 I HN 0.183 nan 8.210 nan 0.000 0.409 361 S N 0.374 116.091 115.700 0.028 0.000 2.370 361 S HA -0.205 4.264 4.470 -0.002 0.000 0.226 361 S C 2.070 176.740 174.600 0.118 0.000 1.033 361 S CA 1.417 59.733 58.200 0.193 0.000 1.011 361 S CB -0.320 63.040 63.200 0.266 0.000 0.852 361 S HN 0.365 nan 8.310 nan 0.000 0.457 362 R N 0.373 120.910 120.500 0.062 0.000 2.148 362 R HA 0.117 4.456 4.340 -0.002 0.000 0.223 362 R C 1.975 178.313 176.300 0.063 0.000 1.088 362 R CA 0.780 56.927 56.100 0.079 0.000 0.985 362 R CB -0.255 30.100 30.300 0.091 0.000 0.880 362 R HN 0.336 nan 8.270 nan 0.000 0.451 363 L N 0.001 121.219 121.223 -0.009 0.000 2.209 363 L HA 0.016 4.355 4.340 -0.002 0.000 0.207 363 L C 0.879 177.707 176.870 -0.070 0.000 1.094 363 L CA 0.587 55.408 54.840 -0.031 0.000 0.790 363 L CB 0.097 42.094 42.059 -0.103 0.000 0.932 363 L HN 0.084 nan 8.230 nan 0.000 0.447 364 L N 1.536 122.638 121.223 -0.202 0.000 2.648 364 L HA 0.162 4.501 4.340 -0.002 0.000 0.238 364 L C -0.196 176.810 176.870 0.227 0.000 1.316 364 L CA -0.033 54.582 54.840 -0.375 0.000 1.241 364 L CB -0.368 41.285 42.059 -0.677 0.000 1.499 364 L HN 0.024 nan 8.230 nan 0.000 0.411 365 K N -0.025 120.611 120.400 0.392 0.000 2.206 365 K HA 0.164 4.483 4.320 -0.002 0.000 0.264 365 K C 0.849 177.729 176.600 0.466 0.000 0.967 365 K CA -0.648 55.874 56.287 0.391 0.000 0.844 365 K CB 1.799 34.449 32.500 0.249 0.000 1.099 365 K HN 0.185 nan 8.250 nan 0.000 0.441 366 H N 2.377 121.620 119.070 0.288 0.000 2.353 366 H HA -0.150 4.405 4.556 -0.002 0.000 0.298 366 H C -0.071 175.277 175.328 0.034 0.000 1.103 366 H CA 1.481 57.593 56.048 0.107 0.000 1.293 366 H CB 0.561 30.353 29.762 0.050 0.000 1.372 366 H HN 0.540 nan 8.280 nan 0.000 0.501 367 N N 0.679 119.532 118.700 0.256 0.000 2.422 367 N HA -0.000 4.739 4.740 -0.002 0.000 0.264 367 N C -1.888 173.692 175.510 0.118 0.000 1.063 367 N CA -1.555 51.593 53.050 0.164 0.000 0.959 367 N CB 1.739 40.305 38.487 0.132 0.000 1.087 367 N HN 0.066 nan 8.380 nan 0.000 0.483 368 P HA -0.158 nan 4.420 nan 0.000 0.214 368 P C 1.215 178.565 177.300 0.082 0.000 1.169 368 P CA 1.518 64.660 63.100 0.070 0.000 0.908 368 P CB 0.141 31.862 31.700 0.035 0.000 0.791 369 S N -0.609 115.131 115.700 0.068 0.000 2.413 369 S HA -0.269 4.200 4.470 -0.002 0.000 0.237 369 S C 1.745 176.390 174.600 0.074 0.000 1.044 369 S CA 1.590 59.828 58.200 0.063 0.000 1.024 369 S CB -1.077 62.154 63.200 0.052 0.000 0.829 369 S HN 0.324 nan 8.310 nan 0.000 0.475 370 Q N 0.370 120.224 119.800 0.091 0.000 2.472 370 Q HA 0.166 4.505 4.340 -0.002 0.000 0.208 370 Q C 0.370 176.433 176.000 0.105 0.000 0.958 370 Q CA 0.366 56.227 55.803 0.096 0.000 0.932 370 Q CB 0.054 28.858 28.738 0.109 0.000 1.007 370 Q HN 0.427 nan 8.270 nan 0.000 0.508 371 R N 1.265 121.831 120.500 0.110 0.000 2.340 371 R HA 0.213 4.552 4.340 -0.002 0.000 0.300 371 R C -2.280 174.080 176.300 0.100 0.000 1.069 371 R CA -1.869 54.300 56.100 0.115 0.000 0.984 371 R CB 0.109 30.489 30.300 0.134 0.000 1.003 371 R HN -0.019 nan 8.270 nan 0.000 0.459 372 P HA -0.132 nan 4.420 nan 0.000 0.270 372 P C -0.213 177.148 177.300 0.101 0.000 1.216 372 P CA 0.563 63.724 63.100 0.103 0.000 0.788 372 P CB 0.540 32.309 31.700 0.116 0.000 0.883 373 M N 1.100 120.760 119.600 0.100 0.000 2.359 373 M HA 0.169 4.648 4.480 -0.002 0.000 0.322 373 M C 1.739 178.111 176.300 0.120 0.000 1.166 373 M CA -0.495 54.868 55.300 0.105 0.000 1.067 373 M CB 0.380 33.035 32.600 0.092 0.000 1.523 373 M HN 0.296 nan 8.290 nan 0.000 0.467 374 L N 0.615 121.921 121.223 0.137 0.000 2.043 374 L HA -0.260 4.079 4.340 -0.002 0.000 0.212 374 L C 2.481 179.423 176.870 0.121 0.000 1.075 374 L CA 1.575 56.498 54.840 0.138 0.000 0.752 374 L CB -0.589 41.562 42.059 0.154 0.000 0.891 374 L HN 0.729 nan 8.230 nan 0.000 0.432 375 R N 0.270 120.837 120.500 0.112 0.000 2.115 375 R HA -0.243 4.096 4.340 -0.002 0.000 0.239 375 R C 2.212 178.574 176.300 0.103 0.000 1.133 375 R CA 2.213 58.373 56.100 0.099 0.000 0.935 375 R CB -0.189 30.163 30.300 0.086 0.000 0.853 375 R HN 0.410 nan 8.270 nan 0.000 0.433 376 E N -0.778 119.486 120.200 0.108 0.000 2.110 376 E HA -0.162 4.187 4.350 -0.002 0.000 0.193 376 E C 1.992 178.689 176.600 0.162 0.000 0.988 376 E CA 1.313 57.785 56.400 0.120 0.000 0.804 376 E CB 0.034 29.803 29.700 0.115 0.000 0.745 376 E HN 0.148 nan 8.360 nan 0.000 0.458 377 V N 1.340 121.346 119.914 0.153 0.000 2.261 377 V HA -0.248 3.871 4.120 -0.002 0.000 0.246 377 V C 2.179 178.379 176.094 0.177 0.000 1.047 377 V CA 1.285 63.683 62.300 0.164 0.000 1.015 377 V CB -0.322 31.578 31.823 0.128 0.000 0.642 377 V HN 0.285 nan 8.190 nan 0.000 0.446 378 L N -0.240 121.068 121.223 0.141 0.000 2.079 378 L HA -0.180 4.159 4.340 -0.002 0.000 0.210 378 L C 2.419 179.362 176.870 0.122 0.000 1.081 378 L CA 1.867 56.780 54.840 0.122 0.000 0.752 378 L CB -1.439 40.680 42.059 0.099 0.000 0.896 378 L HN 0.460 nan 8.230 nan 0.000 0.433 379 E N -1.768 118.506 120.200 0.123 0.000 2.274 379 E HA -0.143 4.206 4.350 -0.002 0.000 0.194 379 E C 0.759 177.433 176.600 0.124 0.000 0.996 379 E CA -0.088 56.372 56.400 0.101 0.000 0.840 379 E CB 0.012 29.758 29.700 0.077 0.000 0.772 379 E HN 0.377 nan 8.360 nan 0.000 0.491 380 H N 0.944 120.070 119.070 0.093 0.000 3.064 380 H HA -0.043 4.512 4.556 -0.001 0.000 0.329 380 H C -1.655 173.746 175.328 0.121 0.000 1.020 380 H CA -0.902 55.215 56.048 0.114 0.000 1.402 380 H CB 1.165 31.016 29.762 0.150 0.000 1.379 380 H HN -0.012 nan 8.280 nan 0.000 0.594 381 P HA -0.149 nan 4.420 nan 0.000 0.219 381 P C 1.653 179.098 177.300 0.242 0.000 1.150 381 P CA 1.111 64.260 63.100 0.081 0.000 0.814 381 P CB -0.215 31.468 31.700 -0.028 0.000 0.787 382 W N 0.663 122.141 121.300 0.297 0.000 2.425 382 W HA -0.103 4.556 4.660 -0.002 0.000 0.277 382 W C 1.740 178.329 176.519 0.117 0.000 1.231 382 W CA 0.730 58.183 57.345 0.180 0.000 1.248 382 W CB -0.384 29.169 29.460 0.155 0.000 1.117 382 W HN -0.278 nan 8.180 nan 0.000 0.568 383 I N 1.188 121.939 120.570 0.302 0.000 2.072 383 I HA -0.307 3.862 4.170 -0.002 0.000 0.235 383 I C 2.774 178.831 176.117 -0.100 0.000 1.058 383 I CA 2.425 63.743 61.300 0.031 0.000 1.320 383 I CB -1.889 36.222 38.000 0.185 0.000 1.047 383 I HN 0.143 nan 8.210 nan 0.000 0.397 384 T N 0.379 114.935 114.554 0.003 0.000 2.737 384 T HA -0.190 4.159 4.350 -0.002 0.000 0.269 384 T C 1.966 176.619 174.700 -0.080 0.000 1.040 384 T CA 1.581 63.664 62.100 -0.028 0.000 1.142 384 T CB -0.799 68.074 68.868 0.008 0.000 0.861 384 T HN 0.329 nan 8.240 nan 0.000 0.456 385 A N 2.172 124.939 122.820 -0.089 0.000 2.019 385 A HA -0.054 4.265 4.320 -0.002 0.000 0.219 385 A C 2.247 179.708 177.584 -0.205 0.000 1.164 385 A CA 1.500 53.467 52.037 -0.117 0.000 0.644 385 A CB -0.371 18.582 19.000 -0.077 0.000 0.805 385 A HN 0.698 nan 8.150 nan 0.000 0.449 386 N N -1.756 116.747 118.700 -0.328 0.000 2.145 386 N HA 0.037 4.776 4.740 -0.002 0.000 0.219 386 N C 0.094 175.405 175.510 -0.332 0.000 1.266 386 N CA 0.282 53.091 53.050 -0.400 0.000 0.902 386 N CB 0.619 38.673 38.487 -0.722 0.000 1.078 386 N HN 0.242 nan 8.380 nan 0.000 0.513 387 S N 1.146 116.690 115.700 -0.261 0.000 3.940 387 S HA 0.213 4.682 4.470 -0.002 0.000 0.210 387 S C 1.217 175.734 174.600 -0.139 0.000 1.419 387 S CA -0.295 57.789 58.200 -0.192 0.000 0.912 387 S CB -0.252 62.874 63.200 -0.123 0.000 1.489 387 S HN 0.072 nan 8.310 nan 0.000 0.469 388 S N 3.392 118.999 115.700 -0.155 0.000 2.433 388 S HA -0.290 4.179 4.470 -0.002 0.000 0.276 388 S C 1.894 176.440 174.600 -0.090 0.000 1.122 388 S CA 2.344 60.470 58.200 -0.124 0.000 1.277 388 S CB -0.505 62.609 63.200 -0.143 0.000 1.198 388 S HN 0.751 nan 8.310 nan 0.000 0.440 389 K N 0.623 120.973 120.400 -0.084 0.000 1.975 389 K HA 0.118 4.437 4.320 -0.002 0.000 0.217 389 K C 0.999 177.580 176.600 -0.031 0.000 1.037 389 K CA 2.103 58.361 56.287 -0.050 0.000 0.971 389 K CB -0.683 31.795 32.500 -0.037 0.000 0.749 389 K HN 0.742 nan 8.250 nan 0.000 0.444 390 H N 0.000 119.060 119.070 -0.017 0.000 2.539 390 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 390 H CA 0.000 nan 56.048 nan 0.000 1.023 390 H CB 0.000 nan 29.762 nan 0.000 1.292 390 H HN 0.000 nan 8.280 nan 0.000 0.496