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 2il1_1_A DATA FIRST_RESID 134 DATA SEQUENCE PADFKLQVII IGSRGVGKTS LMERFTDXXX XXXXXSTVGV DFKIKTVELR DATA SEQUENCE GKKIRLQIWD TAGQERFNSI TSAYYRSAKG IILVYDITKK ETFDDLPKWM DATA SEQUENCE KMIDKYASED AELLLVGNKL DCETDREITR QQGEKFAQQI TGMRFCEASA DATA SEQUENCE KDNFNVDEIF LKLVDDILKK M 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 134 P HA 0.000 nan 4.420 nan 0.000 0.216 134 P C 0.000 177.278 177.300 -0.037 0.000 1.155 134 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 134 P CB 0.000 31.680 31.700 -0.034 0.000 0.726 135 A N 0.322 123.121 122.820 -0.034 0.000 2.371 135 A HA 0.354 4.681 4.320 0.012 0.000 0.257 135 A C 0.733 178.262 177.584 -0.092 0.000 1.089 135 A CA 0.103 52.120 52.037 -0.032 0.000 0.794 135 A CB 0.056 19.055 19.000 -0.002 0.000 1.029 135 A HN 0.555 nan 8.150 nan 0.000 0.488 136 D N 0.192 120.516 120.400 -0.127 0.000 2.194 136 D HA 0.084 4.731 4.640 0.012 0.000 0.204 136 D C -0.483 175.407 176.300 -0.684 0.000 0.964 136 D CA 1.549 55.322 54.000 -0.379 0.000 0.846 136 D CB 0.066 40.651 40.800 -0.358 0.000 0.962 136 D HN 0.480 nan 8.370 nan 0.000 0.490 137 F N 0.176 120.133 119.950 0.011 0.000 2.588 137 F HA 0.367 4.902 4.527 0.013 0.000 0.310 137 F C 0.070 175.878 175.800 0.014 0.000 1.082 137 F CA -1.024 56.986 58.000 0.015 0.000 0.929 137 F CB 1.906 40.919 39.000 0.021 0.000 1.254 137 F HN -0.567 nan 8.300 nan 0.000 0.455 138 K N 3.571 124.098 120.400 0.211 0.000 2.274 138 K HA 0.774 5.102 4.320 0.012 0.000 0.262 138 K C -1.368 175.313 176.600 0.135 0.000 0.961 138 K CA -0.599 55.766 56.287 0.130 0.000 0.833 138 K CB 2.061 34.606 32.500 0.075 0.000 1.102 138 K HN 0.510 nan 8.250 nan 0.000 0.436 139 L N 2.434 123.718 121.223 0.103 0.000 2.401 139 L HA 0.397 4.744 4.340 0.012 0.000 0.266 139 L C -0.586 176.337 176.870 0.088 0.000 0.991 139 L CA -0.970 53.924 54.840 0.090 0.000 0.818 139 L CB 2.313 44.412 42.059 0.067 0.000 1.321 139 L HN 0.467 nan 8.230 nan 0.000 0.413 140 Q N 2.268 122.140 119.800 0.121 0.000 2.282 140 Q HA 0.673 5.020 4.340 0.012 0.000 0.260 140 Q C -0.907 175.203 176.000 0.182 0.000 0.964 140 Q CA -0.692 55.219 55.803 0.181 0.000 0.880 140 Q CB 3.070 31.998 28.738 0.317 0.000 1.286 140 Q HN 0.513 nan 8.270 nan 0.000 0.445 141 V N -0.104 119.932 119.914 0.203 0.000 2.962 141 V HA 0.744 4.871 4.120 0.012 0.000 0.313 141 V C -0.887 175.352 176.094 0.241 0.000 1.099 141 V CA -0.960 61.447 62.300 0.178 0.000 0.971 141 V CB 1.957 33.875 31.823 0.157 0.000 1.028 141 V HN 0.812 nan 8.190 nan 0.000 0.430 142 I N 2.735 123.389 120.570 0.141 0.000 2.689 142 I HA 0.638 4.816 4.170 0.012 0.000 0.299 142 I C -1.117 174.996 176.117 -0.006 0.000 1.059 142 I CA -1.200 60.161 61.300 0.102 0.000 1.055 142 I CB 1.967 39.947 38.000 -0.034 0.000 1.243 142 I HN 0.718 nan 8.210 nan 0.000 0.425 143 I N 8.023 128.591 120.570 -0.003 0.000 2.362 143 I HA 0.442 4.620 4.170 0.012 0.000 0.289 143 I C -0.297 175.725 176.117 -0.158 0.000 0.994 143 I CA -0.528 60.727 61.300 -0.074 0.000 1.158 143 I CB 1.332 39.326 38.000 -0.011 0.000 1.315 143 I HN 0.429 nan 8.210 nan 0.000 0.451 144 I N 2.459 122.874 120.570 -0.258 0.000 3.108 144 I HA 1.092 5.269 4.170 0.012 0.000 0.312 144 I C 0.030 175.759 176.117 -0.646 0.000 1.095 144 I CA -0.737 60.295 61.300 -0.446 0.000 1.000 144 I CB 2.417 40.166 38.000 -0.419 0.000 1.229 144 I HN 0.674 nan 8.210 nan 0.000 0.454 145 G N 1.256 109.312 108.800 -1.241 0.000 2.339 145 G HA2 0.137 4.105 3.960 0.012 0.000 0.381 145 G HA3 0.137 4.105 3.960 0.012 0.000 0.381 145 G C -1.099 173.461 174.900 -0.567 0.000 1.400 145 G CA -0.620 43.819 45.100 -1.101 0.000 1.002 145 G HN 0.803 nan 8.290 nan 0.000 0.633 146 S N -0.484 115.221 115.700 0.010 0.000 2.589 146 S HA 0.501 4.978 4.470 0.012 0.000 0.265 146 S C 1.000 175.694 174.600 0.156 0.000 1.342 146 S CA 0.035 58.440 58.200 0.342 0.000 1.005 146 S CB 0.610 64.050 63.200 0.400 0.000 0.909 146 S HN 1.022 nan 8.310 nan 0.000 0.555 147 R N 0.050 120.658 120.500 0.182 0.000 2.590 147 R HA 0.467 4.815 4.340 0.012 0.000 0.274 147 R C 0.987 177.339 176.300 0.085 0.000 1.061 147 R CA 0.546 56.714 56.100 0.113 0.000 1.081 147 R CB -0.567 29.809 30.300 0.127 0.000 0.984 147 R HN 0.858 nan 8.270 nan 0.000 0.448 148 G N 1.475 110.306 108.800 0.052 0.000 2.157 148 G HA2 -0.327 3.640 3.960 0.012 0.000 0.248 148 G HA3 -0.327 3.640 3.960 0.012 0.000 0.248 148 G C 0.549 175.469 174.900 0.034 0.000 0.979 148 G CA 0.266 45.392 45.100 0.043 0.000 0.650 148 G HN 1.089 nan 8.290 nan 0.000 0.529 149 V N -2.410 117.520 119.914 0.027 0.000 2.951 149 V HA 0.548 4.676 4.120 0.012 0.000 0.255 149 V C 1.906 177.988 176.094 -0.021 0.000 1.088 149 V CA 1.707 64.013 62.300 0.011 0.000 1.109 149 V CB -0.054 31.778 31.823 0.014 0.000 0.724 149 V HN 2.254 nan 8.190 nan 0.000 0.471 150 G N 0.233 109.022 108.800 -0.019 0.000 2.145 150 G HA2 -0.191 3.777 3.960 0.012 0.000 0.145 150 G HA3 -0.191 3.777 3.960 0.012 0.000 0.145 150 G C 0.503 175.389 174.900 -0.023 0.000 1.017 150 G CA 0.261 45.350 45.100 -0.019 0.000 0.682 150 G HN 0.465 nan 8.290 nan 0.000 0.504 151 K N -0.332 120.048 120.400 -0.034 0.000 2.032 151 K HA -0.076 4.251 4.320 0.012 0.000 0.209 151 K C 2.532 179.138 176.600 0.009 0.000 1.048 151 K CA 1.925 58.193 56.287 -0.033 0.000 0.927 151 K CB -0.251 32.211 32.500 -0.063 0.000 0.712 151 K HN 0.317 nan 8.250 nan 0.000 0.441 152 T N 0.786 115.340 114.554 -0.000 0.000 2.777 152 T HA -0.078 4.279 4.350 0.012 0.000 0.266 152 T C 2.089 176.801 174.700 0.020 0.000 1.040 152 T CA 1.406 63.509 62.100 0.006 0.000 1.141 152 T CB -0.120 68.740 68.868 -0.013 0.000 0.868 152 T HN 0.146 nan 8.240 nan 0.000 0.444 153 S N 1.418 117.128 115.700 0.017 0.000 2.382 153 S HA 0.041 4.519 4.470 0.012 0.000 0.228 153 S C 2.017 176.651 174.600 0.056 0.000 1.027 153 S CA 0.796 59.010 58.200 0.024 0.000 0.991 153 S CB -0.437 62.772 63.200 0.014 0.000 0.823 153 S HN 0.333 nan 8.310 nan 0.000 0.469 154 L N 0.890 122.154 121.223 0.070 0.000 2.017 154 L HA -0.095 4.252 4.340 0.012 0.000 0.208 154 L C 2.624 179.646 176.870 0.253 0.000 1.073 154 L CA 1.361 56.280 54.840 0.132 0.000 0.745 154 L CB -0.411 41.691 42.059 0.071 0.000 0.894 154 L HN 0.366 nan 8.230 nan 0.000 0.432 155 M N -0.223 119.513 119.600 0.227 0.000 2.086 155 M HA -0.253 4.234 4.480 0.012 0.000 0.261 155 M C 2.077 178.416 176.300 0.066 0.000 1.067 155 M CA 1.893 57.298 55.300 0.175 0.000 1.116 155 M CB -0.066 32.601 32.600 0.112 0.000 1.348 155 M HN 0.206 nan 8.290 nan 0.000 0.407 156 E N -0.483 119.741 120.200 0.040 0.000 2.106 156 E HA -0.222 4.136 4.350 0.012 0.000 0.192 156 E C 2.010 178.617 176.600 0.011 0.000 0.984 156 E CA 0.875 57.272 56.400 -0.003 0.000 0.806 156 E CB -0.136 29.554 29.700 -0.016 0.000 0.750 156 E HN 0.352 nan 8.360 nan 0.000 0.458 157 R N 0.502 121.038 120.500 0.060 0.000 2.096 157 R HA -0.146 4.202 4.340 0.012 0.000 0.235 157 R C 1.834 178.198 176.300 0.106 0.000 1.127 157 R CA 1.113 57.257 56.100 0.073 0.000 0.968 157 R CB -0.492 29.865 30.300 0.096 0.000 0.861 157 R HN 0.177 nan 8.270 nan 0.000 0.440 158 F N 0.154 120.073 119.950 -0.051 0.000 2.234 158 F HA 0.014 4.548 4.527 0.013 0.000 0.296 158 F C 1.643 177.337 175.800 -0.177 0.000 1.089 158 F CA 1.633 59.560 58.000 -0.122 0.000 1.343 158 F CB -0.465 38.372 39.000 -0.272 0.000 1.040 158 F HN 0.183 nan 8.300 nan 0.000 0.498 159 T N -1.918 112.485 114.554 -0.252 0.000 2.757 159 T HA 0.349 4.706 4.350 0.012 0.000 0.179 159 T C -0.195 174.385 174.700 -0.200 0.000 0.705 159 T CA 0.292 62.197 62.100 -0.325 0.000 1.952 159 T CB -0.044 68.669 68.868 -0.258 0.000 2.670 159 T HN 0.242 nan 8.240 nan 0.000 0.404 170 T N -1.141 113.475 114.554 0.104 0.000 2.841 170 T HA 0.685 5.042 4.350 0.012 0.000 0.285 170 T C -0.142 174.614 174.700 0.092 0.000 0.991 170 T CA -0.784 61.394 62.100 0.130 0.000 0.966 170 T CB 1.399 70.393 68.868 0.211 0.000 0.962 170 T HN 1.462 nan 8.240 nan 0.000 0.438 171 V N 3.777 123.749 119.914 0.097 0.000 2.655 171 V HA 0.474 4.602 4.120 0.012 0.000 0.300 171 V C 1.482 177.604 176.094 0.048 0.000 1.044 171 V CA 1.939 64.288 62.300 0.083 0.000 1.095 171 V CB 0.100 32.004 31.823 0.135 0.000 0.952 171 V HN 1.641 nan 8.190 nan 0.000 0.485 172 G N 3.712 112.469 108.800 -0.072 0.000 2.205 172 G HA2 -0.153 3.814 3.960 0.012 0.000 0.261 172 G HA3 -0.153 3.814 3.960 0.012 0.000 0.261 172 G C 0.145 174.940 174.900 -0.174 0.000 0.980 172 G CA 0.633 45.617 45.100 -0.193 0.000 0.632 172 G HN 2.101 nan 8.290 nan 0.000 0.533 173 V N -3.357 116.481 119.914 -0.128 0.000 3.012 173 V HA 0.863 4.990 4.120 0.012 0.000 0.307 173 V C -1.152 174.959 176.094 0.028 0.000 1.166 173 V CA -0.997 61.230 62.300 -0.120 0.000 0.974 173 V CB 2.316 33.881 31.823 -0.431 0.000 1.040 173 V HN 0.139 nan 8.190 nan 0.000 0.428 174 D N 2.083 122.531 120.400 0.080 0.000 2.493 174 D HA 0.770 5.418 4.640 0.012 0.000 0.239 174 D C -1.318 175.079 176.300 0.161 0.000 1.049 174 D CA 0.024 54.062 54.000 0.064 0.000 1.008 174 D CB 2.944 43.711 40.800 -0.055 0.000 1.398 174 D HN 0.773 nan 8.370 nan 0.000 0.513 175 F N -1.567 118.302 119.950 -0.134 0.000 2.631 175 F HA 0.588 5.122 4.527 0.012 0.000 0.308 175 F C -1.484 174.152 175.800 -0.273 0.000 1.097 175 F CA -0.971 56.820 58.000 -0.349 0.000 0.952 175 F CB 1.546 39.981 39.000 -0.943 0.000 1.307 175 F HN -0.172 nan 8.300 nan 0.000 0.450 176 K N 3.392 123.707 120.400 -0.141 0.000 2.318 176 K HA 0.585 4.912 4.320 0.012 0.000 0.249 176 K C -1.244 175.349 176.600 -0.012 0.000 0.942 176 K CA -0.664 55.529 56.287 -0.157 0.000 0.808 176 K CB 2.810 35.213 32.500 -0.162 0.000 1.189 176 K HN 0.643 nan 8.250 nan 0.000 0.428 177 I N 2.171 122.731 120.570 -0.017 0.000 2.378 177 I HA 0.322 4.499 4.170 0.012 0.000 0.291 177 I C -0.233 175.832 176.117 -0.087 0.000 0.992 177 I CA -0.841 60.449 61.300 -0.018 0.000 1.154 177 I CB 1.550 39.571 38.000 0.036 0.000 1.315 177 I HN 0.417 nan 8.210 nan 0.000 0.448 178 K N 3.738 124.079 120.400 -0.098 0.000 2.507 178 K HA 0.438 4.765 4.320 0.012 0.000 0.251 178 K C -0.938 175.610 176.600 -0.087 0.000 0.943 178 K CA -0.312 55.884 56.287 -0.152 0.000 0.794 178 K CB 1.574 33.905 32.500 -0.282 0.000 1.188 178 K HN 0.535 nan 8.250 nan 0.000 0.428 179 T N 3.794 118.296 114.554 -0.086 0.000 2.728 179 T HA 0.360 4.717 4.350 0.012 0.000 0.296 179 T C -0.562 174.113 174.700 -0.042 0.000 0.940 179 T CA -0.567 61.507 62.100 -0.043 0.000 1.013 179 T CB 0.311 69.156 68.868 -0.037 0.000 0.912 179 T HN 0.433 nan 8.240 nan 0.000 0.484 180 V N 1.049 120.969 119.914 0.009 0.000 2.581 180 V HA 0.736 4.863 4.120 0.012 0.000 0.303 180 V C -0.248 175.873 176.094 0.045 0.000 1.041 180 V CA -0.838 61.481 62.300 0.032 0.000 0.907 180 V CB 2.039 33.927 31.823 0.108 0.000 0.994 180 V HN 0.582 nan 8.190 nan 0.000 0.442 181 E N 3.650 123.872 120.200 0.036 0.000 2.134 181 E HA 0.710 5.067 4.350 0.012 0.000 0.278 181 E C -0.884 175.745 176.600 0.050 0.000 0.959 181 E CA -0.379 56.044 56.400 0.039 0.000 0.783 181 E CB 1.567 31.280 29.700 0.021 0.000 1.095 181 E HN 0.874 nan 8.360 nan 0.000 0.399 182 L N 3.099 124.358 121.223 0.059 0.000 2.482 182 L HA 0.485 4.832 4.340 0.012 0.000 0.269 182 L C 0.051 176.953 176.870 0.053 0.000 0.967 182 L CA -0.077 54.797 54.840 0.055 0.000 0.851 182 L CB 1.123 43.219 42.059 0.061 0.000 1.242 182 L HN 0.654 nan 8.230 nan 0.000 0.404 183 R N 4.040 124.564 120.500 0.040 0.000 3.405 183 R HA -0.220 4.127 4.340 0.012 0.000 0.258 183 R C 1.043 177.369 176.300 0.044 0.000 1.030 183 R CA 0.856 56.978 56.100 0.037 0.000 0.691 183 R CB -1.934 28.388 30.300 0.035 0.000 1.093 183 R HN 1.286 nan 8.270 nan 0.000 0.448 184 G N -1.723 107.101 108.800 0.040 0.000 2.212 184 G HA2 -0.384 3.584 3.960 0.012 0.000 0.266 184 G HA3 -0.384 3.584 3.960 0.012 0.000 0.266 184 G C 0.003 174.932 174.900 0.049 0.000 0.978 184 G CA 0.636 45.759 45.100 0.037 0.000 0.632 184 G HN 0.303 nan 8.290 nan 0.000 0.537 185 K N 0.060 120.505 120.400 0.075 0.000 2.183 185 K HA 0.592 4.920 4.320 0.012 0.000 0.274 185 K C 0.180 176.839 176.600 0.099 0.000 1.009 185 K CA -0.480 55.872 56.287 0.109 0.000 0.888 185 K CB 1.887 34.513 32.500 0.209 0.000 1.078 185 K HN 0.512 nan 8.250 nan 0.000 0.459 186 K N 2.733 123.178 120.400 0.076 0.000 2.248 186 K HA 0.319 4.647 4.320 0.012 0.000 0.281 186 K C -0.643 176.018 176.600 0.101 0.000 1.054 186 K CA -0.431 55.891 56.287 0.059 0.000 0.903 186 K CB 0.405 32.916 32.500 0.018 0.000 1.077 186 K HN 0.417 nan 8.250 nan 0.000 0.474 187 I N 4.843 125.478 120.570 0.109 0.000 2.439 187 I HA 0.257 4.435 4.170 0.012 0.000 0.285 187 I C -0.161 176.009 176.117 0.087 0.000 1.021 187 I CA -0.627 60.761 61.300 0.146 0.000 1.091 187 I CB 1.434 39.526 38.000 0.153 0.000 1.242 187 I HN 0.695 nan 8.210 nan 0.000 0.439 188 R N 5.766 126.313 120.500 0.078 0.000 2.248 188 R HA 0.377 4.725 4.340 0.012 0.000 0.337 188 R C -1.254 175.071 176.300 0.041 0.000 1.085 188 R CA -0.579 55.545 56.100 0.039 0.000 0.934 188 R CB 0.577 30.891 30.300 0.023 0.000 1.034 188 R HN 0.458 nan 8.270 nan 0.000 0.465 189 L N 4.066 125.306 121.223 0.028 0.000 2.272 189 L HA 0.268 4.616 4.340 0.012 0.000 0.289 189 L C -0.610 176.249 176.870 -0.018 0.000 1.032 189 L CA 0.015 54.875 54.840 0.034 0.000 0.810 189 L CB 1.644 43.748 42.059 0.076 0.000 1.205 189 L HN 0.610 nan 8.230 nan 0.000 0.422 190 Q N 5.238 125.010 119.800 -0.047 0.000 2.340 190 Q HA 0.517 4.865 4.340 0.012 0.000 0.259 190 Q C -1.378 174.510 176.000 -0.187 0.000 0.964 190 Q CA -0.381 55.314 55.803 -0.180 0.000 0.900 190 Q CB 0.972 29.523 28.738 -0.312 0.000 1.228 190 Q HN 0.710 nan 8.270 nan 0.000 0.449 191 I N 4.435 124.899 120.570 -0.178 0.000 2.328 191 I HA 0.287 4.464 4.170 0.012 0.000 0.287 191 I C -0.934 175.119 176.117 -0.107 0.000 1.012 191 I CA -0.668 60.601 61.300 -0.052 0.000 1.195 191 I CB 0.743 38.741 38.000 -0.003 0.000 1.350 191 I HN 0.586 nan 8.210 nan 0.000 0.464 192 W N 5.128 126.479 121.300 0.086 0.000 2.351 192 W HA 0.298 4.965 4.660 0.012 0.000 0.311 192 W C 0.096 176.605 176.519 -0.015 0.000 1.168 192 W CA -0.254 57.110 57.345 0.033 0.000 1.200 192 W CB 0.741 30.183 29.460 -0.031 0.000 1.221 192 W HN 0.337 nan 8.180 nan 0.000 0.519 193 D N 2.592 123.117 120.400 0.208 0.000 2.381 193 D HA 0.257 4.904 4.640 0.012 0.000 0.235 193 D C -0.275 176.039 176.300 0.024 0.000 1.068 193 D CA -0.263 53.785 54.000 0.080 0.000 0.832 193 D CB 0.975 41.796 40.800 0.035 0.000 1.101 193 D HN 0.286 nan 8.370 nan 0.000 0.515 194 T N 0.462 115.004 114.554 -0.020 0.000 2.925 194 T HA 0.775 5.132 4.350 0.012 0.000 0.285 194 T C 0.422 175.079 174.700 -0.073 0.000 1.021 194 T CA -0.943 61.125 62.100 -0.053 0.000 1.042 194 T CB 1.537 70.398 68.868 -0.010 0.000 1.037 194 T HN 0.381 nan 8.240 nan 0.000 0.481 195 A N 0.893 123.643 122.820 -0.116 0.000 2.483 195 A HA 0.560 4.887 4.320 0.012 0.000 0.238 195 A C 1.466 179.096 177.584 0.075 0.000 1.070 195 A CA -0.059 51.876 52.037 -0.170 0.000 0.770 195 A CB -0.407 18.208 19.000 -0.641 0.000 1.008 195 A HN 1.220 nan 8.150 nan 0.000 0.497 196 G N 0.111 108.992 108.800 0.134 0.000 2.656 196 G HA2 0.155 4.122 3.960 0.012 0.000 0.211 196 G HA3 0.155 4.122 3.960 0.012 0.000 0.211 196 G C 0.642 175.820 174.900 0.464 0.000 1.137 196 G CA 0.003 45.273 45.100 0.282 0.000 0.802 196 G HN 0.763 nan 8.290 nan 0.000 0.527 197 Q N 0.072 120.144 119.800 0.452 0.000 2.354 197 Q HA 0.203 4.551 4.340 0.012 0.000 0.244 197 Q C 0.856 177.060 176.000 0.340 0.000 0.969 197 Q CA -0.254 55.783 55.803 0.389 0.000 0.885 197 Q CB 1.762 30.716 28.738 0.361 0.000 1.241 197 Q HN 0.390 nan 8.270 nan 0.000 0.461 198 E N 2.174 122.461 120.200 0.145 0.000 2.153 198 E HA -0.240 4.118 4.350 0.012 0.000 0.194 198 E C 1.695 178.297 176.600 0.004 0.000 0.988 198 E CA 1.230 57.653 56.400 0.039 0.000 0.811 198 E CB 0.163 29.838 29.700 -0.041 0.000 0.746 198 E HN 0.554 nan 8.360 nan 0.000 0.466 199 R N -0.489 119.956 120.500 -0.092 0.000 2.241 199 R HA -0.126 4.221 4.340 0.012 0.000 0.224 199 R C 1.096 177.213 176.300 -0.304 0.000 1.101 199 R CA 1.313 57.260 56.100 -0.254 0.000 0.995 199 R CB -0.414 29.635 30.300 -0.419 0.000 0.870 199 R HN 0.150 nan 8.270 nan 0.000 0.463 200 F N 1.013 121.002 119.950 0.065 0.000 2.727 200 F HA 0.244 4.777 4.527 0.010 0.000 0.302 200 F C 1.291 177.139 175.800 0.080 0.000 1.097 200 F CA -0.405 57.641 58.000 0.076 0.000 1.330 200 F CB -0.055 39.005 39.000 0.100 0.000 1.084 200 F HN -0.046 nan 8.300 nan 0.000 0.578 201 N N -0.092 118.721 118.700 0.188 0.000 2.120 201 N HA -0.195 4.552 4.740 0.012 0.000 0.188 201 N C 2.262 177.764 175.510 -0.013 0.000 1.024 201 N CA 1.517 54.635 53.050 0.112 0.000 0.852 201 N CB -0.722 37.797 38.487 0.052 0.000 1.003 201 N HN 0.184 nan 8.380 nan 0.000 0.424 202 S N 0.676 116.369 115.700 -0.011 0.000 2.359 202 S HA -0.061 4.416 4.470 0.012 0.000 0.223 202 S C 2.020 176.589 174.600 -0.051 0.000 1.039 202 S CA 0.939 59.103 58.200 -0.059 0.000 1.042 202 S CB -0.355 62.833 63.200 -0.020 0.000 0.915 202 S HN 0.250 nan 8.310 nan 0.000 0.439 203 I N 1.277 121.883 120.570 0.061 0.000 2.179 203 I HA -0.178 4.000 4.170 0.012 0.000 0.242 203 I C 2.758 178.971 176.117 0.159 0.000 1.088 203 I CA 1.762 63.133 61.300 0.118 0.000 1.357 203 I CB -0.612 37.516 38.000 0.213 0.000 1.051 203 I HN 0.547 nan 8.210 nan 0.000 0.409 204 T N -2.132 112.530 114.554 0.179 0.000 2.995 204 T HA -0.100 4.258 4.350 0.012 0.000 0.269 204 T C 1.992 176.838 174.700 0.242 0.000 1.091 204 T CA 0.925 63.193 62.100 0.279 0.000 1.128 204 T CB -0.569 68.478 68.868 0.298 0.000 0.891 204 T HN 0.453 nan 8.240 nan 0.000 0.492 205 S N 2.623 118.226 115.700 -0.162 0.000 2.387 205 S HA -0.097 4.380 4.470 0.012 0.000 0.230 205 S C 2.441 176.863 174.600 -0.297 0.000 1.035 205 S CA 1.052 58.857 58.200 -0.659 0.000 1.014 205 S CB -1.117 61.167 63.200 -1.527 0.000 0.836 205 S HN 0.772 nan 8.310 nan 0.000 0.466 206 A N 0.762 123.446 122.820 -0.227 0.000 1.940 206 A HA -0.042 4.285 4.320 0.012 0.000 0.219 206 A C 1.943 179.305 177.584 -0.370 0.000 1.176 206 A CA 1.540 53.386 52.037 -0.318 0.000 0.631 206 A CB -1.097 17.614 19.000 -0.482 0.000 0.814 206 A HN 0.716 nan 8.150 nan 0.000 0.446 207 Y N -2.498 117.721 120.300 -0.134 0.000 2.544 207 Y HA -0.011 4.546 4.550 0.012 0.000 0.286 207 Y C 1.963 177.819 175.900 -0.072 0.000 1.141 207 Y CA 0.631 58.567 58.100 -0.273 0.000 1.299 207 Y CB -0.465 37.684 38.460 -0.518 0.000 1.030 207 Y HN 0.433 nan 8.280 nan 0.000 0.543 208 Y N -0.284 120.018 120.300 0.004 0.000 2.200 208 Y HA -0.211 4.345 4.550 0.011 0.000 0.290 208 Y C 2.718 178.653 175.900 0.059 0.000 1.137 208 Y CA 1.106 59.246 58.100 0.068 0.000 1.163 208 Y CB -0.112 38.429 38.460 0.134 0.000 0.988 208 Y HN -0.048 nan 8.280 nan 0.000 0.518 209 R N 0.495 121.111 120.500 0.193 0.000 2.096 209 R HA -0.160 4.188 4.340 0.012 0.000 0.235 209 R C 2.228 178.574 176.300 0.077 0.000 1.127 209 R CA 1.714 57.888 56.100 0.123 0.000 0.968 209 R CB -0.307 30.038 30.300 0.074 0.000 0.861 209 R HN 0.376 nan 8.270 nan 0.000 0.440 210 S N 0.029 115.754 115.700 0.041 0.000 2.453 210 S HA 0.111 4.588 4.470 0.012 0.000 0.231 210 S C 0.875 175.532 174.600 0.095 0.000 1.005 210 S CA 0.284 58.514 58.200 0.050 0.000 0.949 210 S CB -0.031 63.181 63.200 0.020 0.000 0.774 210 S HN 0.389 nan 8.310 nan 0.000 0.510 211 A N 1.654 124.533 122.820 0.097 0.000 2.492 211 A HA 0.367 4.694 4.320 0.012 0.000 0.254 211 A C 1.003 178.638 177.584 0.084 0.000 1.091 211 A CA -0.354 51.747 52.037 0.107 0.000 0.768 211 A CB 0.196 19.233 19.000 0.061 0.000 1.028 211 A HN 0.454 nan 8.150 nan 0.000 0.498 212 K N 1.714 122.163 120.400 0.082 0.000 2.314 212 K HA 0.150 4.477 4.320 0.012 0.000 0.198 212 K C 0.865 177.488 176.600 0.039 0.000 1.045 212 K CA 0.877 57.197 56.287 0.054 0.000 0.988 212 K CB 0.416 32.942 32.500 0.043 0.000 0.783 212 K HN 0.802 nan 8.250 nan 0.000 0.484 213 G N 0.543 109.369 108.800 0.043 0.000 2.659 213 G HA2 0.639 4.606 3.960 0.012 0.000 0.296 213 G HA3 0.639 4.606 3.960 0.012 0.000 0.296 213 G C -1.403 173.502 174.900 0.009 0.000 1.369 213 G CA -0.630 44.483 45.100 0.021 0.000 0.937 213 G HN -0.020 nan 8.290 nan 0.000 0.485 214 I N 1.064 121.623 120.570 -0.017 0.000 2.499 214 I HA 0.380 4.558 4.170 0.012 0.000 0.288 214 I C -0.789 175.287 176.117 -0.068 0.000 1.048 214 I CA -0.646 60.621 61.300 -0.055 0.000 1.062 214 I CB 2.446 40.414 38.000 -0.054 0.000 1.238 214 I HN 0.217 nan 8.210 nan 0.000 0.426 215 I N 6.679 127.184 120.570 -0.109 0.000 2.330 215 I HA 0.281 4.458 4.170 0.012 0.000 0.289 215 I C -0.763 175.272 176.117 -0.138 0.000 1.001 215 I CA -0.648 60.563 61.300 -0.149 0.000 1.193 215 I CB 1.591 39.434 38.000 -0.262 0.000 1.345 215 I HN 0.306 nan 8.210 nan 0.000 0.461 216 L N 9.115 130.288 121.223 -0.084 0.000 2.272 216 L HA 0.582 4.930 4.340 0.012 0.000 0.289 216 L C -0.656 176.181 176.870 -0.054 0.000 1.032 216 L CA -0.264 54.525 54.840 -0.085 0.000 0.810 216 L CB 1.363 43.435 42.059 0.022 0.000 1.205 216 L HN 0.279 nan 8.230 nan 0.000 0.422 217 V N 6.404 126.245 119.914 -0.120 0.000 2.513 217 V HA 0.542 4.670 4.120 0.012 0.000 0.299 217 V C -0.527 175.575 176.094 0.013 0.000 1.035 217 V CA -0.556 61.686 62.300 -0.096 0.000 0.889 217 V CB 1.226 32.961 31.823 -0.146 0.000 0.988 217 V HN 0.775 nan 8.190 nan 0.000 0.440 218 Y N 0.657 120.958 120.300 0.001 0.000 2.662 218 Y HA 0.828 5.385 4.550 0.013 0.000 0.335 218 Y C -0.760 175.176 175.900 0.060 0.000 1.066 218 Y CA -1.562 56.569 58.100 0.052 0.000 1.116 218 Y CB 1.428 39.963 38.460 0.124 0.000 1.308 218 Y HN 0.503 nan 8.280 nan 0.000 0.502 219 D N 1.748 122.256 120.400 0.179 0.000 2.392 219 D HA 0.175 4.823 4.640 0.012 0.000 0.228 219 D C 0.938 177.345 176.300 0.178 0.000 1.074 219 D CA -0.661 53.382 54.000 0.072 0.000 0.838 219 D CB 1.091 41.943 40.800 0.087 0.000 1.067 219 D HN 0.794 nan 8.370 nan 0.000 0.511 220 I N 1.593 122.199 120.570 0.061 0.000 2.530 220 I HA -0.165 4.012 4.170 0.012 0.000 0.257 220 I C 1.381 177.553 176.117 0.093 0.000 1.179 220 I CA 1.559 62.941 61.300 0.136 0.000 1.440 220 I CB -0.476 37.554 38.000 0.051 0.000 1.087 220 I HN 0.338 nan 8.210 nan 0.000 0.440 221 T N -1.603 112.990 114.554 0.065 0.000 3.107 221 T HA 0.120 4.477 4.350 0.012 0.000 0.249 221 T C 0.684 175.420 174.700 0.060 0.000 1.096 221 T CA -0.215 61.913 62.100 0.046 0.000 1.012 221 T CB -0.162 68.722 68.868 0.025 0.000 0.977 221 T HN 0.457 nan 8.240 nan 0.000 0.527 222 K N 1.805 122.262 120.400 0.095 0.000 2.579 222 K HA 0.334 4.661 4.320 0.012 0.000 0.225 222 K C 1.232 177.911 176.600 0.132 0.000 0.992 222 K CA -0.655 55.691 56.287 0.099 0.000 1.018 222 K CB 0.785 33.345 32.500 0.099 0.000 1.249 222 K HN 0.207 nan 8.250 nan 0.000 0.489 223 K N 2.897 123.356 120.400 0.098 0.000 2.160 223 K HA -0.225 4.103 4.320 0.012 0.000 0.206 223 K C 0.969 177.657 176.600 0.147 0.000 1.047 223 K CA 1.758 58.108 56.287 0.105 0.000 0.930 223 K CB 0.021 32.553 32.500 0.054 0.000 0.720 223 K HN 0.565 nan 8.250 nan 0.000 0.450 224 E N 1.578 121.848 120.200 0.116 0.000 2.204 224 E HA -0.186 4.172 4.350 0.012 0.000 0.195 224 E C 1.907 178.585 176.600 0.131 0.000 0.990 224 E CA 1.788 58.252 56.400 0.106 0.000 0.821 224 E CB -0.733 29.016 29.700 0.083 0.000 0.750 224 E HN 0.629 nan 8.360 nan 0.000 0.477 225 T N -1.749 112.908 114.554 0.172 0.000 2.995 225 T HA -0.090 4.267 4.350 0.012 0.000 0.269 225 T C 1.624 176.444 174.700 0.199 0.000 1.091 225 T CA 0.588 62.817 62.100 0.215 0.000 1.128 225 T CB -0.503 68.509 68.868 0.239 0.000 0.891 225 T HN 0.181 nan 8.240 nan 0.000 0.492 226 F N 2.116 122.046 119.950 -0.033 0.000 2.270 226 F HA 0.168 4.698 4.527 0.005 0.000 0.295 226 F C 1.566 177.225 175.800 -0.235 0.000 1.087 226 F CA 0.621 58.431 58.000 -0.318 0.000 1.365 226 F CB -0.046 38.701 39.000 -0.423 0.000 1.056 226 F HN 0.017 nan 8.300 nan 0.000 0.506 227 D N 0.310 120.715 120.400 0.007 0.000 2.264 227 D HA -0.139 4.509 4.640 0.012 0.000 0.208 227 D C 1.487 177.739 176.300 -0.081 0.000 0.966 227 D CA 1.049 55.029 54.000 -0.034 0.000 0.864 227 D CB -0.350 40.480 40.800 0.050 0.000 0.933 227 D HN 0.330 nan 8.370 nan 0.000 0.499 228 D N -0.158 120.218 120.400 -0.039 0.000 2.347 228 D HA 0.001 4.648 4.640 0.012 0.000 0.215 228 D C 2.219 178.501 176.300 -0.029 0.000 0.976 228 D CA 0.011 53.998 54.000 -0.022 0.000 0.884 228 D CB 0.010 40.888 40.800 0.130 0.000 0.915 228 D HN 0.251 nan 8.370 nan 0.000 0.526 229 L N 0.857 122.003 121.223 -0.128 0.000 2.081 229 L HA -0.163 4.185 4.340 0.012 0.000 0.212 229 L C -0.472 176.445 176.870 0.078 0.000 1.080 229 L CA 1.368 56.133 54.840 -0.124 0.000 0.754 229 L CB -1.578 39.944 42.059 -0.894 0.000 0.893 229 L HN 0.062 nan 8.230 nan 0.000 0.433 230 P HA -0.212 nan 4.420 nan 0.000 0.216 230 P C 1.430 178.741 177.300 0.017 0.000 1.150 230 P CA 1.327 64.490 63.100 0.105 0.000 0.837 230 P CB -0.030 31.698 31.700 0.048 0.000 0.786 231 K N -0.747 119.592 120.400 -0.103 0.000 2.026 231 K HA -0.178 4.149 4.320 0.012 0.000 0.208 231 K C 1.908 178.365 176.600 -0.239 0.000 1.048 231 K CA 1.631 57.771 56.287 -0.245 0.000 0.929 231 K CB -0.865 31.376 32.500 -0.432 0.000 0.713 231 K HN 0.121 nan 8.250 nan 0.000 0.439 232 W N 0.650 121.997 121.300 0.077 0.000 2.363 232 W HA -0.151 4.517 4.660 0.014 0.000 0.296 232 W C 2.273 178.885 176.519 0.155 0.000 1.212 232 W CA 0.121 57.542 57.345 0.128 0.000 1.260 232 W CB -0.127 29.398 29.460 0.108 0.000 1.131 232 W HN 0.100 nan 8.180 nan 0.000 0.530 233 M N 0.387 120.181 119.600 0.323 0.000 2.229 233 M HA -0.131 4.356 4.480 0.012 0.000 0.264 233 M C 1.672 178.064 176.300 0.153 0.000 1.063 233 M CA 1.485 56.930 55.300 0.241 0.000 1.114 233 M CB -1.336 31.390 32.600 0.210 0.000 1.387 233 M HN 0.027 nan 8.290 nan 0.000 0.420 234 K N -0.671 119.785 120.400 0.093 0.000 2.057 234 K HA -0.043 4.284 4.320 0.012 0.000 0.206 234 K C 2.074 178.691 176.600 0.029 0.000 1.050 234 K CA 0.987 57.287 56.287 0.023 0.000 0.935 234 K CB -0.066 32.416 32.500 -0.030 0.000 0.715 234 K HN 0.166 nan 8.250 nan 0.000 0.439 235 M N 0.553 120.220 119.600 0.112 0.000 2.080 235 M HA -0.173 4.315 4.480 0.012 0.000 0.260 235 M C 2.223 178.650 176.300 0.210 0.000 1.068 235 M CA 1.669 57.069 55.300 0.167 0.000 1.109 235 M CB -0.716 32.074 32.600 0.317 0.000 1.342 235 M HN 0.157 nan 8.290 nan 0.000 0.405 236 I N 0.163 120.947 120.570 0.357 0.000 2.163 236 I HA -0.327 3.851 4.170 0.012 0.000 0.243 236 I C 2.136 178.355 176.117 0.171 0.000 1.085 236 I CA 1.683 63.195 61.300 0.354 0.000 1.347 236 I CB -0.519 37.665 38.000 0.307 0.000 1.044 236 I HN 0.282 nan 8.210 nan 0.000 0.408 237 D N 0.867 121.313 120.400 0.077 0.000 2.123 237 D HA -0.200 4.447 4.640 0.012 0.000 0.196 237 D C 2.164 178.411 176.300 -0.089 0.000 0.992 237 D CA 1.523 55.523 54.000 -0.001 0.000 0.833 237 D CB 0.087 40.873 40.800 -0.024 0.000 0.954 237 D HN 0.185 nan 8.370 nan 0.000 0.455 238 K N -1.481 118.786 120.400 -0.221 0.000 2.103 238 K HA -0.105 4.222 4.320 0.012 0.000 0.204 238 K C 1.261 177.541 176.600 -0.534 0.000 1.052 238 K CA 1.035 56.999 56.287 -0.537 0.000 0.945 238 K CB 0.056 31.939 32.500 -1.028 0.000 0.722 238 K HN 0.322 nan 8.250 nan 0.000 0.443 239 Y N -0.810 119.476 120.300 -0.023 0.000 2.512 239 Y HA 0.345 4.902 4.550 0.010 0.000 0.268 239 Y C 0.691 176.661 175.900 0.118 0.000 1.102 239 Y CA -0.693 57.398 58.100 -0.015 0.000 1.261 239 Y CB 0.063 38.402 38.460 -0.202 0.000 1.250 239 Y HN -0.132 nan 8.280 nan 0.000 0.506 240 A N 0.698 123.722 122.820 0.341 0.000 2.406 240 A HA 0.392 4.720 4.320 0.012 0.000 0.243 240 A C 0.607 178.289 177.584 0.163 0.000 1.082 240 A CA -0.232 51.980 52.037 0.291 0.000 0.786 240 A CB -0.068 19.099 19.000 0.278 0.000 1.029 240 A HN 0.208 nan 8.150 nan 0.000 0.495 241 S N 0.282 116.059 115.700 0.128 0.000 2.572 241 S HA 0.388 4.866 4.470 0.012 0.000 0.279 241 S C 1.790 176.431 174.600 0.069 0.000 1.341 241 S CA 0.301 58.551 58.200 0.083 0.000 1.043 241 S CB 0.996 64.237 63.200 0.069 0.000 0.887 241 S HN 1.001 nan 8.310 nan 0.000 0.516 242 E N 1.735 121.964 120.200 0.049 0.000 2.160 242 E HA -0.223 4.134 4.350 0.012 0.000 0.195 242 E C 0.990 177.611 176.600 0.035 0.000 0.991 242 E CA 1.709 58.132 56.400 0.037 0.000 0.810 242 E CB -0.952 28.762 29.700 0.025 0.000 0.742 242 E HN 0.925 nan 8.360 nan 0.000 0.466 243 D N -1.205 119.216 120.400 0.035 0.000 2.342 243 D HA 0.451 5.098 4.640 0.012 0.000 0.221 243 D C 0.661 176.980 176.300 0.031 0.000 1.101 243 D CA 0.311 54.328 54.000 0.028 0.000 0.837 243 D CB 0.277 41.090 40.800 0.023 0.000 0.938 243 D HN 0.483 nan 8.370 nan 0.000 0.508 244 A N 0.696 123.542 122.820 0.044 0.000 2.511 244 A HA 0.187 4.514 4.320 0.012 0.000 0.242 244 A C 0.517 178.122 177.584 0.036 0.000 1.069 244 A CA -0.156 51.909 52.037 0.046 0.000 0.763 244 A CB 0.316 19.356 19.000 0.067 0.000 1.001 244 A HN 0.101 nan 8.150 nan 0.000 0.498 245 E N 1.270 121.484 120.200 0.024 0.000 2.301 245 E HA 0.512 4.870 4.350 0.012 0.000 0.275 245 E C -0.697 175.914 176.600 0.018 0.000 1.030 245 E CA -0.087 56.323 56.400 0.016 0.000 0.852 245 E CB 1.345 31.046 29.700 0.001 0.000 1.060 245 E HN 0.557 nan 8.360 nan 0.000 0.401 246 L N 2.826 124.065 121.223 0.026 0.000 2.362 246 L HA 0.581 4.928 4.340 0.012 0.000 0.271 246 L C -0.469 176.419 176.870 0.031 0.000 1.002 246 L CA -0.919 53.942 54.840 0.035 0.000 0.818 246 L CB 1.727 43.827 42.059 0.067 0.000 1.298 246 L HN 0.253 nan 8.230 nan 0.000 0.420 247 L N 3.223 124.455 121.223 0.016 0.000 2.438 247 L HA 0.521 4.869 4.340 0.012 0.000 0.270 247 L C -1.396 175.501 176.870 0.046 0.000 0.972 247 L CA -0.592 54.255 54.840 0.012 0.000 0.831 247 L CB 2.191 44.204 42.059 -0.076 0.000 1.273 247 L HN 0.463 nan 8.230 nan 0.000 0.405 248 L N 5.880 127.198 121.223 0.158 0.000 2.292 248 L HA 0.640 4.987 4.340 0.012 0.000 0.284 248 L C -1.080 175.903 176.870 0.188 0.000 1.065 248 L CA -0.034 54.967 54.840 0.267 0.000 0.806 248 L CB 1.634 43.987 42.059 0.489 0.000 1.175 248 L HN 0.379 nan 8.230 nan 0.000 0.431 249 V N 4.608 124.555 119.914 0.055 0.000 2.444 249 V HA 0.542 4.669 4.120 0.012 0.000 0.294 249 V C 0.526 176.397 176.094 -0.371 0.000 1.022 249 V CA -0.538 61.650 62.300 -0.187 0.000 0.850 249 V CB 1.439 33.119 31.823 -0.239 0.000 0.992 249 V HN 0.897 nan 8.190 nan 0.000 0.426 250 G N 3.052 111.557 108.800 -0.491 0.000 2.448 250 G HA2 0.314 4.282 3.960 0.012 0.000 0.309 250 G HA3 0.314 4.282 3.960 0.012 0.000 0.309 250 G C -0.203 174.432 174.900 -0.442 0.000 1.027 250 G CA -0.200 44.388 45.100 -0.853 0.000 1.104 250 G HN 0.619 nan 8.290 nan 0.000 0.428 251 N N 1.322 119.791 118.700 -0.384 0.000 2.434 251 N HA 0.277 5.025 4.740 0.012 0.000 0.266 251 N C 0.656 176.088 175.510 -0.129 0.000 1.223 251 N CA -0.460 52.471 53.050 -0.198 0.000 0.972 251 N CB 0.451 38.848 38.487 -0.151 0.000 1.207 251 N HN 0.515 nan 8.380 nan 0.000 0.525 252 K N 0.042 120.397 120.400 -0.075 0.000 3.299 252 K HA -0.166 4.162 4.320 0.012 0.000 0.284 252 K C 0.410 176.979 176.600 -0.052 0.000 1.235 252 K CA 0.173 56.432 56.287 -0.047 0.000 0.833 252 K CB -1.839 30.643 32.500 -0.031 0.000 1.330 252 K HN 0.374 nan 8.250 nan 0.000 0.510 253 L N 2.378 123.561 121.223 -0.067 0.000 2.189 253 L HA -0.191 4.156 4.340 0.012 0.000 0.214 253 L C 2.251 179.058 176.870 -0.104 0.000 1.097 253 L CA 2.578 57.363 54.840 -0.092 0.000 0.764 253 L CB -0.338 41.645 42.059 -0.126 0.000 0.900 253 L HN 0.412 nan 8.230 nan 0.000 0.436 254 D N -1.776 118.576 120.400 -0.080 0.000 2.263 254 D HA -0.188 4.459 4.640 0.012 0.000 0.208 254 D C 1.161 177.430 176.300 -0.052 0.000 0.971 254 D CA 1.041 54.999 54.000 -0.071 0.000 0.867 254 D CB -0.733 40.043 40.800 -0.041 0.000 0.929 254 D HN 0.420 nan 8.370 nan 0.000 0.492 255 C N 1.610 120.885 119.300 -0.042 0.000 2.294 255 C HA 0.213 4.681 4.460 0.012 0.000 0.348 255 C C 1.916 176.888 174.990 -0.029 0.000 1.355 255 C CA -0.791 58.210 59.018 -0.028 0.000 1.774 255 C CB -1.456 26.274 27.740 -0.017 0.000 2.259 255 C HN 0.261 nan 8.230 nan 0.000 0.570 256 E N 2.161 122.336 120.200 -0.042 0.000 2.187 256 E HA -0.232 4.125 4.350 0.012 0.000 0.199 256 E C 2.132 178.715 176.600 -0.027 0.000 1.004 256 E CA 2.395 58.771 56.400 -0.040 0.000 0.813 256 E CB -0.064 29.601 29.700 -0.058 0.000 0.736 256 E HN 0.707 nan 8.360 nan 0.000 0.468 257 T N -2.369 112.171 114.554 -0.024 0.000 2.995 257 T HA -0.071 4.286 4.350 0.012 0.000 0.269 257 T C 1.013 175.706 174.700 -0.011 0.000 1.091 257 T CA 1.095 63.184 62.100 -0.017 0.000 1.128 257 T CB -0.103 68.756 68.868 -0.016 0.000 0.891 257 T HN 0.029 nan 8.240 nan 0.000 0.492 258 D N 0.995 121.389 120.400 -0.009 0.000 2.342 258 D HA 0.107 4.755 4.640 0.012 0.000 0.221 258 D C 0.703 177.004 176.300 0.001 0.000 1.101 258 D CA -0.111 53.888 54.000 -0.002 0.000 0.837 258 D CB -0.123 40.678 40.800 0.001 0.000 0.938 258 D HN 0.457 nan 8.370 nan 0.000 0.508 259 R N 1.651 122.148 120.500 -0.004 0.000 2.486 259 R HA -0.061 4.286 4.340 0.012 0.000 0.303 259 R C 0.614 176.911 176.300 -0.005 0.000 0.958 259 R CA 0.698 56.797 56.100 -0.002 0.000 1.077 259 R CB 0.356 30.651 30.300 -0.008 0.000 0.921 259 R HN 0.088 nan 8.270 nan 0.000 0.406 260 E N 3.600 123.801 120.200 0.000 0.000 2.340 260 E HA 0.097 4.455 4.350 0.012 0.000 0.198 260 E C -0.023 176.542 176.600 -0.059 0.000 0.961 260 E CA 0.179 56.571 56.400 -0.013 0.000 0.905 260 E CB 0.524 30.230 29.700 0.009 0.000 0.884 260 E HN 0.450 nan 8.360 nan 0.000 0.491 261 I N 2.080 122.606 120.570 -0.074 0.000 2.433 261 I HA 0.112 4.290 4.170 0.012 0.000 0.292 261 I C 0.706 176.746 176.117 -0.129 0.000 1.001 261 I CA -0.508 60.664 61.300 -0.213 0.000 1.119 261 I CB 1.324 39.111 38.000 -0.355 0.000 1.289 261 I HN -0.056 nan 8.210 nan 0.000 0.438 262 T N 3.064 117.524 114.554 -0.158 0.000 2.788 262 T HA 0.252 4.610 4.350 0.012 0.000 0.287 262 T C 1.221 175.910 174.700 -0.019 0.000 1.007 262 T CA -0.313 61.747 62.100 -0.066 0.000 1.005 262 T CB 1.494 70.326 68.868 -0.059 0.000 1.012 262 T HN 0.678 nan 8.240 nan 0.000 0.530 263 R N 0.095 120.629 120.500 0.056 0.000 2.115 263 R HA -0.105 4.242 4.340 0.012 0.000 0.230 263 R C 2.668 178.999 176.300 0.052 0.000 1.111 263 R CA 1.357 57.553 56.100 0.160 0.000 0.976 263 R CB -0.474 29.935 30.300 0.181 0.000 0.870 263 R HN 0.729 nan 8.270 nan 0.000 0.445 264 Q N 0.202 120.003 119.800 0.001 0.000 2.119 264 Q HA -0.151 4.197 4.340 0.012 0.000 0.201 264 Q C 2.137 178.094 176.000 -0.071 0.000 0.972 264 Q CA 1.621 57.407 55.803 -0.028 0.000 0.847 264 Q CB -0.246 28.485 28.738 -0.013 0.000 0.903 264 Q HN 0.605 nan 8.270 nan 0.000 0.433 265 Q N -0.494 119.246 119.800 -0.101 0.000 2.061 265 Q HA -0.130 4.217 4.340 0.012 0.000 0.204 265 Q C 2.451 178.428 176.000 -0.037 0.000 0.984 265 Q CA 1.509 57.242 55.803 -0.117 0.000 0.846 265 Q CB -0.518 27.977 28.738 -0.404 0.000 0.902 265 Q HN 0.653 nan 8.270 nan 0.000 0.421 266 G N 0.841 109.533 108.800 -0.179 0.000 2.418 266 G HA2 -0.267 3.700 3.960 0.012 0.000 0.217 266 G HA3 -0.267 3.700 3.960 0.012 0.000 0.217 266 G C 1.083 175.435 174.900 -0.913 0.000 1.158 266 G CA 0.787 45.667 45.100 -0.365 0.000 0.771 266 G HN 0.333 nan 8.290 nan 0.000 0.545 267 E N 0.120 119.811 120.200 -0.847 0.000 2.077 267 E HA -0.099 4.259 4.350 0.012 0.000 0.193 267 E C 2.848 179.349 176.600 -0.164 0.000 0.989 267 E CA 1.215 57.331 56.400 -0.474 0.000 0.800 267 E CB -0.030 29.585 29.700 -0.140 0.000 0.746 267 E HN 0.257 nan 8.360 nan 0.000 0.452 268 K N 0.262 120.614 120.400 -0.081 0.000 2.097 268 K HA -0.124 4.204 4.320 0.012 0.000 0.206 268 K C 1.756 178.365 176.600 0.016 0.000 1.049 268 K CA 1.089 57.369 56.287 -0.012 0.000 0.933 268 K CB -0.724 31.786 32.500 0.017 0.000 0.717 268 K HN 0.241 nan 8.250 nan 0.000 0.442 269 F N 1.308 121.227 119.950 -0.052 0.000 2.069 269 F HA -0.195 4.340 4.527 0.013 0.000 0.298 269 F C 2.408 178.179 175.800 -0.048 0.000 1.113 269 F CA 1.595 59.568 58.000 -0.046 0.000 1.214 269 F CB -0.607 38.357 39.000 -0.060 0.000 0.978 269 F HN 0.161 nan 8.300 nan 0.000 0.474 270 A N -0.483 122.427 122.820 0.151 0.000 1.933 270 A HA -0.271 4.056 4.320 0.012 0.000 0.218 270 A C 2.182 179.776 177.584 0.017 0.000 1.175 270 A CA 1.723 53.837 52.037 0.128 0.000 0.628 270 A CB -1.025 18.091 19.000 0.192 0.000 0.814 270 A HN 0.613 nan 8.150 nan 0.000 0.444 271 Q N -0.562 119.230 119.800 -0.014 0.000 2.170 271 Q HA -0.231 4.116 4.340 0.012 0.000 0.203 271 Q C 2.053 178.016 176.000 -0.061 0.000 0.976 271 Q CA 1.619 57.409 55.803 -0.022 0.000 0.858 271 Q CB -0.152 28.575 28.738 -0.018 0.000 0.907 271 Q HN 0.799 nan 8.270 nan 0.000 0.433 272 Q N -0.374 119.351 119.800 -0.126 0.000 2.291 272 Q HA -0.052 4.295 4.340 0.012 0.000 0.205 272 Q C -0.087 175.821 176.000 -0.154 0.000 0.970 272 Q CA 0.349 56.052 55.803 -0.168 0.000 0.876 272 Q CB 0.348 28.911 28.738 -0.292 0.000 0.935 272 Q HN 0.324 nan 8.270 nan 0.000 0.455 273 I N 1.777 122.265 120.570 -0.137 0.000 2.307 273 I HA 0.124 4.301 4.170 0.012 0.000 0.289 273 I C -0.070 176.030 176.117 -0.027 0.000 1.021 273 I CA -0.239 61.013 61.300 -0.081 0.000 1.224 273 I CB 1.009 38.975 38.000 -0.057 0.000 1.376 273 I HN -0.137 nan 8.210 nan 0.000 0.470 274 T N 5.182 119.723 114.554 -0.022 0.000 2.829 274 T HA 0.330 4.687 4.350 0.012 0.000 0.293 274 T C 1.284 175.989 174.700 0.008 0.000 0.970 274 T CA 0.726 62.822 62.100 -0.007 0.000 1.168 274 T CB 0.607 69.470 68.868 -0.008 0.000 0.911 274 T HN 1.042 nan 8.240 nan 0.000 0.535 275 G N 3.325 112.135 108.800 0.015 0.000 2.195 275 G HA2 -0.271 3.696 3.960 0.012 0.000 0.246 275 G HA3 -0.271 3.696 3.960 0.012 0.000 0.246 275 G C 0.157 175.079 174.900 0.037 0.000 0.984 275 G CA 0.083 45.197 45.100 0.023 0.000 0.633 275 G HN 0.759 nan 8.290 nan 0.000 0.525 276 M N 1.672 121.301 119.600 0.049 0.000 2.188 276 M HA 0.551 5.039 4.480 0.012 0.000 0.354 276 M C 0.728 177.089 176.300 0.102 0.000 1.342 276 M CA -0.499 54.848 55.300 0.078 0.000 1.117 276 M CB 0.507 33.167 32.600 0.101 0.000 1.670 276 M HN 0.319 nan 8.290 nan 0.000 0.466 277 R N 3.546 124.105 120.500 0.098 0.000 2.577 277 R HA 0.516 4.863 4.340 0.012 0.000 0.269 277 R C -1.583 174.847 176.300 0.217 0.000 1.084 277 R CA -0.273 55.896 56.100 0.115 0.000 1.163 277 R CB 0.939 31.266 30.300 0.046 0.000 1.100 277 R HN 0.714 nan 8.270 nan 0.000 0.547 278 F N 2.928 122.907 119.950 0.048 0.000 2.578 278 F HA 0.544 5.077 4.527 0.011 0.000 0.311 278 F C -1.146 174.678 175.800 0.041 0.000 1.094 278 F CA -0.531 57.511 58.000 0.070 0.000 0.923 278 F CB 1.201 40.275 39.000 0.123 0.000 1.230 278 F HN 0.813 nan 8.300 nan 0.000 0.450 279 C N 2.158 120.881 119.300 -0.961 0.000 3.320 279 C HA 0.735 5.202 4.460 0.012 0.000 0.335 279 C C -1.338 173.042 174.990 -1.016 0.000 1.430 279 C CA -0.838 57.605 59.018 -0.958 0.000 1.271 279 C CB 1.592 29.097 27.740 -0.391 0.000 1.609 279 C HN 0.934 nan 8.230 nan 0.000 0.457 280 E N 0.510 120.385 120.200 -0.543 0.000 2.212 280 E HA 0.740 5.097 4.350 0.012 0.000 0.270 280 E C -0.267 176.270 176.600 -0.104 0.000 0.956 280 E CA -0.399 55.823 56.400 -0.297 0.000 0.825 280 E CB 2.145 31.764 29.700 -0.135 0.000 1.167 280 E HN 1.096 nan 8.360 nan 0.000 0.400 281 A N 1.168 123.942 122.820 -0.078 0.000 2.594 281 A HA 0.622 4.949 4.320 0.012 0.000 0.291 281 A C -1.303 176.297 177.584 0.025 0.000 1.105 281 A CA -0.628 51.427 52.037 0.030 0.000 0.694 281 A CB 2.174 21.128 19.000 -0.077 0.000 1.291 281 A HN 0.354 nan 8.150 nan 0.000 0.410 282 S N -0.020 115.737 115.700 0.095 0.000 2.774 282 S HA 0.529 5.007 4.470 0.012 0.000 0.297 282 S C 0.842 175.478 174.600 0.059 0.000 1.143 282 S CA 0.255 58.485 58.200 0.050 0.000 1.090 282 S CB 0.929 64.156 63.200 0.045 0.000 1.019 282 S HN 1.924 nan 8.310 nan 0.000 0.482 283 A N 5.225 128.062 122.820 0.028 0.000 1.908 283 A HA -0.085 4.243 4.320 0.012 0.000 0.218 283 A C 2.035 179.644 177.584 0.042 0.000 1.181 283 A CA 1.844 53.905 52.037 0.040 0.000 0.627 283 A CB -0.550 18.467 19.000 0.028 0.000 0.818 283 A HN 0.825 nan 8.150 nan 0.000 0.445 284 K N -0.673 119.744 120.400 0.028 0.000 2.026 284 K HA -0.191 4.136 4.320 0.012 0.000 0.208 284 K C 0.586 177.206 176.600 0.034 0.000 1.048 284 K CA 1.803 58.105 56.287 0.024 0.000 0.929 284 K CB -0.169 32.337 32.500 0.011 0.000 0.713 284 K HN 0.315 nan 8.250 nan 0.000 0.439 285 D N 0.341 120.770 120.400 0.048 0.000 2.340 285 D HA -0.034 4.614 4.640 0.012 0.000 0.220 285 D C -0.205 176.158 176.300 0.106 0.000 1.039 285 D CA 0.230 54.270 54.000 0.066 0.000 0.866 285 D CB -0.176 40.657 40.800 0.056 0.000 0.913 285 D HN 0.264 nan 8.370 nan 0.000 0.523 286 N N 0.233 118.992 118.700 0.097 0.000 2.725 286 N HA -0.268 4.480 4.740 0.012 0.000 0.251 286 N C -1.183 174.395 175.510 0.112 0.000 1.031 286 N CA 0.166 53.271 53.050 0.091 0.000 0.720 286 N CB -1.735 36.791 38.487 0.066 0.000 0.930 286 N HN 0.187 nan 8.380 nan 0.000 0.543 287 F N 1.142 121.086 119.950 -0.011 0.000 2.411 287 F HA 0.444 4.978 4.527 0.012 0.000 0.352 287 F C 1.073 176.845 175.800 -0.045 0.000 1.123 287 F CA -0.543 57.442 58.000 -0.025 0.000 1.044 287 F CB 0.635 39.615 39.000 -0.034 0.000 1.135 287 F HN 0.183 nan 8.300 nan 0.000 0.461 288 N N 2.694 121.099 118.700 -0.492 0.000 2.778 288 N HA -0.204 4.543 4.740 0.012 0.000 0.249 288 N C 0.962 176.368 175.510 -0.174 0.000 1.069 288 N CA 1.105 53.952 53.050 -0.338 0.000 0.831 288 N CB -1.259 37.080 38.487 -0.248 0.000 1.142 288 N HN 0.419 nan 8.380 nan 0.000 0.573 289 V N 0.527 120.392 119.914 -0.082 0.000 2.270 289 V HA -0.194 3.934 4.120 0.012 0.000 0.245 289 V C 1.902 178.009 176.094 0.022 0.000 1.043 289 V CA 2.179 64.484 62.300 0.009 0.000 1.014 289 V CB -0.206 31.681 31.823 0.107 0.000 0.645 289 V HN 0.336 nan 8.190 nan 0.000 0.447 290 D N -0.021 120.423 120.400 0.073 0.000 2.117 290 D HA -0.194 4.454 4.640 0.012 0.000 0.197 290 D C 2.084 178.338 176.300 -0.077 0.000 0.987 290 D CA 1.374 55.437 54.000 0.105 0.000 0.829 290 D CB -0.078 40.832 40.800 0.183 0.000 0.961 290 D HN 0.462 nan 8.370 nan 0.000 0.460 291 E N 1.022 121.154 120.200 -0.114 0.000 2.106 291 E HA -0.107 4.251 4.350 0.012 0.000 0.192 291 E C 2.379 178.859 176.600 -0.201 0.000 0.984 291 E CA 0.313 56.627 56.400 -0.143 0.000 0.806 291 E CB -0.452 29.145 29.700 -0.172 0.000 0.750 291 E HN 0.554 nan 8.360 nan 0.000 0.458 292 I N -2.042 118.349 120.570 -0.298 0.000 2.252 292 I HA -0.197 3.981 4.170 0.012 0.000 0.245 292 I C 1.665 177.485 176.117 -0.496 0.000 1.102 292 I CA 1.349 62.397 61.300 -0.420 0.000 1.385 292 I CB -0.498 37.179 38.000 -0.540 0.000 1.064 292 I HN -0.096 nan 8.210 nan 0.000 0.414 293 F N 1.584 121.273 119.950 -0.436 0.000 2.128 293 F HA 0.020 4.554 4.527 0.013 0.000 0.295 293 F C 2.393 178.038 175.800 -0.259 0.000 1.100 293 F CA 1.299 59.025 58.000 -0.457 0.000 1.260 293 F CB -0.689 37.723 39.000 -0.980 0.000 1.009 293 F HN -0.046 nan 8.300 nan 0.000 0.476 294 L N -0.372 120.825 121.223 -0.043 0.000 2.093 294 L HA -0.190 4.157 4.340 0.012 0.000 0.208 294 L C 2.454 179.312 176.870 -0.020 0.000 1.085 294 L CA 1.173 56.021 54.840 0.013 0.000 0.755 294 L CB -0.551 41.530 42.059 0.036 0.000 0.904 294 L HN 0.033 nan 8.230 nan 0.000 0.435 295 K N 0.559 120.922 120.400 -0.063 0.000 2.057 295 K HA -0.169 4.158 4.320 0.012 0.000 0.206 295 K C 1.930 178.496 176.600 -0.056 0.000 1.050 295 K CA 1.243 57.493 56.287 -0.061 0.000 0.935 295 K CB -0.505 31.947 32.500 -0.082 0.000 0.715 295 K HN 0.002 nan 8.250 nan 0.000 0.439 296 L N 0.203 121.379 121.223 -0.077 0.000 2.012 296 L HA -0.149 4.198 4.340 0.012 0.000 0.210 296 L C 1.981 178.833 176.870 -0.031 0.000 1.073 296 L CA 1.585 56.388 54.840 -0.061 0.000 0.748 296 L CB -0.692 41.313 42.059 -0.090 0.000 0.891 296 L HN 0.034 nan 8.230 nan 0.000 0.431 297 V N -0.121 119.786 119.914 -0.011 0.000 2.332 297 V HA -0.340 3.788 4.120 0.012 0.000 0.248 297 V C 2.365 178.437 176.094 -0.038 0.000 1.055 297 V CA 2.035 64.331 62.300 -0.007 0.000 1.038 297 V CB -0.836 31.006 31.823 0.033 0.000 0.651 297 V HN 0.567 nan 8.190 nan 0.000 0.450 298 D N 0.043 120.426 120.400 -0.029 0.000 2.097 298 D HA -0.189 4.458 4.640 0.012 0.000 0.195 298 D C 1.819 178.093 176.300 -0.042 0.000 0.989 298 D CA 1.451 55.431 54.000 -0.033 0.000 0.827 298 D CB -0.207 40.581 40.800 -0.021 0.000 0.966 298 D HN 0.395 nan 8.370 nan 0.000 0.456 299 D N -0.224 120.154 120.400 -0.036 0.000 2.133 299 D HA -0.156 4.491 4.640 0.012 0.000 0.195 299 D C 2.241 178.515 176.300 -0.043 0.000 0.997 299 D CA 0.730 54.711 54.000 -0.032 0.000 0.840 299 D CB -0.298 40.488 40.800 -0.024 0.000 0.947 299 D HN 0.383 nan 8.370 nan 0.000 0.452 300 I N 0.359 120.896 120.570 -0.054 0.000 2.142 300 I HA -0.245 3.933 4.170 0.012 0.000 0.240 300 I C 2.421 178.466 176.117 -0.119 0.000 1.078 300 I CA 0.760 62.018 61.300 -0.071 0.000 1.343 300 I CB -0.238 37.722 38.000 -0.066 0.000 1.046 300 I HN -0.025 nan 8.210 nan 0.000 0.405 301 L N 0.415 121.538 121.223 -0.167 0.000 2.127 301 L HA -0.222 4.125 4.340 0.012 0.000 0.211 301 L C 2.529 179.311 176.870 -0.146 0.000 1.089 301 L CA 1.404 56.093 54.840 -0.252 0.000 0.757 301 L CB -0.637 41.257 42.059 -0.275 0.000 0.899 301 L HN 0.205 nan 8.230 nan 0.000 0.434 302 K N -0.159 120.190 120.400 -0.085 0.000 2.097 302 K HA -0.139 4.188 4.320 0.012 0.000 0.206 302 K C 2.087 178.665 176.600 -0.037 0.000 1.049 302 K CA 1.204 57.463 56.287 -0.046 0.000 0.933 302 K CB -0.061 32.422 32.500 -0.029 0.000 0.717 302 K HN 0.053 nan 8.250 nan 0.000 0.442 303 K N 0.449 120.824 120.400 -0.042 0.000 2.444 303 K HA 0.142 4.469 4.320 0.012 0.000 0.193 303 K C 0.890 177.476 176.600 -0.024 0.000 1.024 303 K CA 0.269 56.541 56.287 -0.025 0.000 1.077 303 K CB -0.387 32.101 32.500 -0.019 0.000 0.833 303 K HN 0.339 nan 8.250 nan 0.000 0.517 304 M N 0.000 119.575 119.600 -0.042 0.000 2.572 304 M HA 0.000 4.487 4.480 0.012 0.000 0.227 304 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 304 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 304 M HN 0.000 nan 8.290 nan 0.000 0.411