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 1cvs_1_D DATA FIRST_RESID 149 DATA SEQUENCE MPVAPYWTSP EKMEKKLHAV PAAKTVKFKc PSSGTPQPTL RWLKNGKEFK DATA SEQUENCE PDHRIGGYKV RYATWSIIMD SVVPSDKGNY TcIVENEYGS INHTYQLDVV DATA SEQUENCE ERSPHRPILQ AGLPANKTVA LGSNVEFMcK VYSDPQPHIQ WLKHXXXXXX DATA SEQUENCE XXXXXXXXXV QILKTAGVNT TDKEMEVLHL RNVSFEDAGE YTcLAGNSIG DATA SEQUENCE LSHHSAWLTV L 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 149 M HA 0.000 nan 4.480 nan 0.000 0.227 149 M C 0.000 176.220 176.300 -0.133 0.000 1.140 149 M CA 0.000 55.254 55.300 -0.076 0.000 0.988 149 M CB 0.000 32.569 32.600 -0.051 0.000 1.302 150 P HA 0.206 nan 4.420 nan 0.000 0.258 150 P C -1.138 175.892 177.300 -0.451 0.000 1.172 150 P CA 0.078 62.856 63.100 -0.536 0.000 0.762 150 P CB 0.376 31.501 31.700 -0.959 0.000 0.764 151 V N 2.846 122.588 119.914 -0.287 0.000 2.686 151 V HA 0.588 4.708 4.120 0.000 0.000 0.306 151 V C 0.215 176.325 176.094 0.027 0.000 1.065 151 V CA -1.093 61.140 62.300 -0.111 0.000 0.894 151 V CB 1.893 33.713 31.823 -0.004 0.000 1.004 151 V HN 0.641 nan 8.190 nan 0.000 0.424 152 A N 6.867 129.715 122.820 0.047 0.000 2.386 152 A HA 0.706 5.026 4.320 0.000 0.000 0.248 152 A C -2.166 175.449 177.584 0.051 0.000 1.082 152 A CA -1.239 50.855 52.037 0.094 0.000 0.789 152 A CB -0.054 18.981 19.000 0.059 0.000 1.025 152 A HN 0.647 nan 8.150 nan 0.000 0.490 153 P HA 0.175 nan 4.420 nan 0.000 0.266 153 P C -1.251 175.912 177.300 -0.227 0.000 1.195 153 P CA 0.901 63.886 63.100 -0.191 0.000 0.768 153 P CB 0.045 31.575 31.700 -0.284 0.000 0.838 154 Y N -0.914 119.150 120.300 -0.392 0.000 2.571 154 Y HA 0.595 5.145 4.550 0.000 0.000 0.341 154 Y C -1.194 174.481 175.900 -0.375 0.000 1.076 154 Y CA -1.748 56.105 58.100 -0.411 0.000 1.029 154 Y CB 0.615 38.947 38.460 -0.214 0.000 1.308 154 Y HN 0.282 nan 8.280 nan 0.000 0.461 155 W N 2.464 123.736 121.300 -0.047 0.000 2.253 155 W HA 0.350 5.010 4.660 0.000 0.000 0.322 155 W C 1.135 177.625 176.519 -0.048 0.000 1.342 155 W CA 0.222 57.473 57.345 -0.156 0.000 1.218 155 W CB 1.553 30.947 29.460 -0.110 0.000 1.205 155 W HN 0.839 nan 8.180 nan 0.000 0.551 156 T N -1.966 112.625 114.554 0.061 0.000 3.051 156 T HA 0.050 4.400 4.350 0.000 0.000 0.255 156 T C 0.682 175.448 174.700 0.109 0.000 1.085 156 T CA 0.278 62.425 62.100 0.078 0.000 1.109 156 T CB -0.035 68.793 68.868 -0.067 0.000 0.921 156 T HN 0.224 nan 8.240 nan 0.000 0.488 157 S N 2.590 118.344 115.700 0.090 0.000 2.407 157 S HA 0.335 4.805 4.470 0.000 0.000 0.166 157 S C -2.126 172.477 174.600 0.005 0.000 1.445 157 S CA -0.901 57.333 58.200 0.057 0.000 1.260 157 S CB 1.563 64.796 63.200 0.054 0.000 1.401 157 S HN 0.320 nan 8.310 nan 0.000 0.379 158 P HA -0.093 nan 4.420 nan 0.000 0.223 158 P C 1.259 178.512 177.300 -0.078 0.000 1.144 158 P CA 1.248 64.291 63.100 -0.094 0.000 0.783 158 P CB 0.136 31.833 31.700 -0.006 0.000 0.771 159 E N 0.910 121.099 120.200 -0.018 0.000 2.204 159 E HA -0.110 4.240 4.350 0.000 0.000 0.194 159 E C 2.044 178.647 176.600 0.005 0.000 0.989 159 E CA 1.797 58.195 56.400 -0.002 0.000 0.824 159 E CB -1.416 28.293 29.700 0.015 0.000 0.756 159 E HN 0.476 nan 8.360 nan 0.000 0.477 160 K N -0.030 120.374 120.400 0.008 0.000 2.504 160 K HA 0.487 4.807 4.320 0.000 0.000 0.199 160 K C 1.479 178.121 176.600 0.070 0.000 1.028 160 K CA 0.702 57.014 56.287 0.040 0.000 1.164 160 K CB -0.601 31.931 32.500 0.055 0.000 0.877 160 K HN 0.550 nan 8.250 nan 0.000 0.508 161 M N -1.531 118.081 119.600 0.020 0.000 2.260 161 M HA 0.138 4.618 4.480 0.000 0.000 0.326 161 M C 2.157 178.546 176.300 0.148 0.000 0.930 161 M CA 0.767 56.112 55.300 0.074 0.000 1.051 161 M CB 0.781 33.133 32.600 -0.414 0.000 1.748 161 M HN 0.379 nan 8.290 nan 0.000 0.606 162 E N 2.410 122.653 120.200 0.071 0.000 2.171 162 E HA -0.170 4.180 4.350 0.000 0.000 0.197 162 E C 1.392 178.070 176.600 0.129 0.000 0.997 162 E CA 1.377 57.821 56.400 0.073 0.000 0.810 162 E CB -0.458 29.263 29.700 0.034 0.000 0.738 162 E HN 0.558 nan 8.360 nan 0.000 0.467 163 K N 0.619 121.118 120.400 0.165 0.000 2.111 163 K HA 0.296 4.616 4.320 0.000 0.000 0.249 163 K C 1.550 178.342 176.600 0.321 0.000 1.157 163 K CA 0.648 57.013 56.287 0.129 0.000 1.048 163 K CB 0.295 32.776 32.500 -0.032 0.000 1.498 163 K HN 0.222 nan 8.250 nan 0.000 0.344 164 K N 3.310 123.866 120.400 0.259 0.000 2.097 164 K HA -0.088 4.232 4.320 0.000 0.000 0.205 164 K C 0.691 177.480 176.600 0.314 0.000 1.050 164 K CA 1.115 57.559 56.287 0.263 0.000 0.938 164 K CB -0.349 32.195 32.500 0.074 0.000 0.718 164 K HN 0.524 nan 8.250 nan 0.000 0.442 165 L N 2.004 123.351 121.223 0.206 0.000 2.264 165 L HA 0.443 4.783 4.340 0.000 0.000 0.289 165 L C -1.476 175.502 176.870 0.181 0.000 1.044 165 L CA -1.092 53.864 54.840 0.193 0.000 0.807 165 L CB 0.865 42.979 42.059 0.091 0.000 1.192 165 L HN 0.376 nan 8.230 nan 0.000 0.425 166 H N 4.743 123.881 119.070 0.113 0.000 2.673 166 H HA 0.722 5.278 4.556 0.000 0.000 0.293 166 H C -0.317 175.060 175.328 0.082 0.000 1.065 166 H CA -0.119 55.994 56.048 0.109 0.000 1.236 166 H CB 1.206 31.089 29.762 0.201 0.000 1.389 166 H HN 0.783 nan 8.280 nan 0.000 0.481 167 A N 3.285 126.169 122.820 0.106 0.000 2.304 167 A HA 0.737 5.057 4.320 0.000 0.000 0.323 167 A C -0.406 177.204 177.584 0.044 0.000 1.195 167 A CA -0.568 51.512 52.037 0.072 0.000 0.826 167 A CB 0.419 19.445 19.000 0.043 0.000 1.184 167 A HN 0.559 nan 8.150 nan 0.000 0.496 168 V N -0.581 119.356 119.914 0.040 0.000 3.216 168 V HA 0.806 4.926 4.120 0.000 0.000 0.302 168 V C -3.113 172.987 176.094 0.010 0.000 1.286 168 V CA -2.351 59.959 62.300 0.016 0.000 1.048 168 V CB 2.123 33.949 31.823 0.005 0.000 1.081 168 V HN 0.698 nan 8.190 nan 0.000 0.442 169 P HA 0.381 nan 4.420 nan 0.000 0.280 169 P C 0.057 177.357 177.300 -0.001 0.000 1.244 169 P CA 0.337 63.438 63.100 0.001 0.000 0.784 169 P CB 1.312 33.009 31.700 -0.005 0.000 0.913 170 A N 3.513 126.336 122.820 0.006 0.000 2.586 170 A HA 0.307 4.627 4.320 0.000 0.000 0.231 170 A C 1.402 178.984 177.584 -0.004 0.000 1.055 170 A CA 1.089 53.129 52.037 0.004 0.000 0.756 170 A CB -1.198 17.809 19.000 0.013 0.000 0.988 170 A HN 0.938 nan 8.150 nan 0.000 0.509 171 A N 0.195 123.010 122.820 -0.009 0.000 3.528 171 A HA -0.158 4.163 4.320 0.000 0.000 0.246 171 A C 0.689 178.256 177.584 -0.028 0.000 1.115 171 A CA 1.552 53.580 52.037 -0.014 0.000 1.486 171 A CB -2.196 16.799 19.000 -0.009 0.000 1.018 171 A HN 1.299 nan 8.150 nan 0.000 0.877 172 K N 1.012 121.391 120.400 -0.035 0.000 2.202 172 K HA 0.484 4.804 4.320 0.000 0.000 0.264 172 K C -0.165 176.389 176.600 -0.078 0.000 1.010 172 K CA 0.478 56.735 56.287 -0.050 0.000 0.940 172 K CB 0.463 32.935 32.500 -0.047 0.000 0.983 172 K HN 0.260 nan 8.250 nan 0.000 0.475 173 T N 2.698 117.197 114.554 -0.092 0.000 2.780 173 T HA 0.269 4.619 4.350 0.000 0.000 0.294 173 T C -0.785 173.801 174.700 -0.190 0.000 0.949 173 T CA -0.611 61.411 62.100 -0.129 0.000 1.074 173 T CB 0.865 69.668 68.868 -0.109 0.000 0.910 173 T HN 0.277 nan 8.240 nan 0.000 0.501 174 V N 2.956 122.695 119.914 -0.292 0.000 2.581 174 V HA 0.869 4.989 4.120 0.000 0.000 0.303 174 V C 0.223 175.934 176.094 -0.639 0.000 1.041 174 V CA -0.934 61.080 62.300 -0.476 0.000 0.907 174 V CB 1.458 32.901 31.823 -0.632 0.000 0.994 174 V HN 0.955 nan 8.190 nan 0.000 0.442 175 K N 3.448 123.444 120.400 -0.672 0.000 2.507 175 K HA 0.795 5.115 4.320 0.000 0.000 0.251 175 K C -1.445 174.782 176.600 -0.621 0.000 0.943 175 K CA -0.480 55.453 56.287 -0.590 0.000 0.794 175 K CB 1.526 33.855 32.500 -0.286 0.000 1.188 175 K HN 0.419 nan 8.250 nan 0.000 0.428 176 F N 1.381 121.060 119.950 -0.452 0.000 2.444 176 F HA 0.680 5.207 4.527 0.000 0.000 0.342 176 F C 0.822 176.621 175.800 -0.002 0.000 1.121 176 F CA -1.297 56.428 58.000 -0.458 0.000 0.997 176 F CB 1.935 40.607 39.000 -0.547 0.000 1.130 176 F HN 0.671 nan 8.300 nan 0.000 0.454 177 K N 0.873 121.467 120.400 0.323 0.000 2.221 177 K HA 0.731 5.051 4.320 0.000 0.000 0.258 177 K C -0.800 176.103 176.600 0.506 0.000 0.944 177 K CA -0.567 55.978 56.287 0.430 0.000 0.823 177 K CB 1.146 33.797 32.500 0.252 0.000 1.113 177 K HN 0.880 nan 8.250 nan 0.000 0.431 178 c N 4.325 123.216 118.600 0.485 0.000 3.290 178 c HA 0.325 4.895 4.570 0.000 0.000 0.206 178 c C -2.504 171.744 174.090 0.262 0.000 1.639 178 c CA -1.451 55.027 56.329 0.247 0.000 1.408 178 c CB 0.002 42.679 42.510 0.280 0.000 2.197 178 c HN 0.784 nan 8.230 nan 0.000 0.508 179 P HA 0.082 nan 4.420 nan 0.000 0.257 179 P C 0.179 177.363 177.300 -0.195 0.000 1.189 179 P CA 1.288 64.361 63.100 -0.045 0.000 0.780 179 P CB 0.469 32.212 31.700 0.071 0.000 0.772 180 S N 1.765 116.926 115.700 -0.899 0.000 2.806 180 S HA 0.881 5.351 4.470 0.000 0.000 0.306 180 S C -0.643 173.277 174.600 -1.134 0.000 1.167 180 S CA -0.748 56.929 58.200 -0.872 0.000 0.847 180 S CB 2.022 64.713 63.200 -0.849 0.000 1.216 180 S HN 0.338 nan 8.310 nan 0.000 0.532 181 S N -1.669 113.387 115.700 -1.074 0.000 2.636 181 S HA 0.858 5.328 4.470 0.000 0.000 0.268 181 S C -0.803 173.453 174.600 -0.573 0.000 1.159 181 S CA 0.066 57.805 58.200 -0.770 0.000 0.815 181 S CB 0.960 63.702 63.200 -0.763 0.000 1.130 181 S HN 2.353 nan 8.310 nan 0.000 0.471 182 G N 0.668 109.378 108.800 -0.151 0.000 2.347 182 G HA2 0.450 4.410 3.960 0.000 0.000 0.303 182 G HA3 0.450 4.410 3.960 0.000 0.000 0.303 182 G C -1.120 173.830 174.900 0.083 0.000 1.481 182 G CA 0.138 45.263 45.100 0.041 0.000 0.914 182 G HN 1.445 nan 8.290 nan 0.000 0.638 183 T N -0.058 114.555 114.554 0.099 0.000 2.879 183 T HA 0.788 5.138 4.350 0.000 0.000 0.290 183 T C -2.804 171.989 174.700 0.155 0.000 0.993 183 T CA -1.627 60.532 62.100 0.099 0.000 0.975 183 T CB 2.880 71.786 68.868 0.064 0.000 0.981 183 T HN 0.559 nan 8.240 nan 0.000 0.439 184 P HA 0.113 nan 4.420 nan 0.000 0.269 184 P C -0.243 177.127 177.300 0.116 0.000 1.215 184 P CA -0.386 62.794 63.100 0.133 0.000 0.780 184 P CB 0.595 32.366 31.700 0.118 0.000 0.898 185 Q N 3.292 123.154 119.800 0.104 0.000 2.320 185 Q HA 0.041 4.381 4.340 0.000 0.000 0.311 185 Q C -1.798 174.286 176.000 0.140 0.000 1.083 185 Q CA -0.466 55.418 55.803 0.135 0.000 1.001 185 Q CB -0.662 28.152 28.738 0.127 0.000 1.074 185 Q HN 0.345 nan 8.270 nan 0.000 0.379 186 P HA 0.119 nan 4.420 nan 0.000 0.274 186 P C -0.931 176.503 177.300 0.224 0.000 1.256 186 P CA -0.385 62.812 63.100 0.163 0.000 0.795 186 P CB 0.665 32.417 31.700 0.086 0.000 1.038 187 T N -1.315 113.323 114.554 0.141 0.000 2.902 187 T HA 0.543 4.893 4.350 0.000 0.000 0.283 187 T C -0.121 174.691 174.700 0.185 0.000 1.009 187 T CA -0.938 61.231 62.100 0.115 0.000 1.051 187 T CB 1.026 69.920 68.868 0.043 0.000 0.999 187 T HN 0.352 nan 8.240 nan 0.000 0.474 188 L N 3.179 124.525 121.223 0.205 0.000 2.349 188 L HA 0.661 5.001 4.340 0.000 0.000 0.278 188 L C -0.479 176.472 176.870 0.135 0.000 0.996 188 L CA -0.826 54.134 54.840 0.199 0.000 0.825 188 L CB 1.396 43.653 42.059 0.330 0.000 1.243 188 L HN 0.998 nan 8.230 nan 0.000 0.412 189 R N 2.770 123.257 120.500 -0.022 0.000 2.771 189 R HA 0.632 4.972 4.340 0.000 0.000 0.274 189 R C -2.073 174.178 176.300 -0.082 0.000 0.987 189 R CA -0.875 55.259 56.100 0.056 0.000 0.908 189 R CB 1.357 31.715 30.300 0.098 0.000 1.213 189 R HN 0.391 nan 8.270 nan 0.000 0.468 190 W N 1.725 123.142 121.300 0.195 0.000 2.719 190 W HA 0.632 5.292 4.660 0.000 0.000 0.352 190 W C -0.772 175.871 176.519 0.207 0.000 1.085 190 W CA -0.884 56.587 57.345 0.211 0.000 1.187 190 W CB 1.803 31.409 29.460 0.243 0.000 1.417 190 W HN 0.200 nan 8.180 nan 0.000 0.557 191 L N 2.566 124.043 121.223 0.423 0.000 2.439 191 L HA 0.383 4.723 4.340 0.000 0.000 0.270 191 L C -0.254 176.591 176.870 -0.041 0.000 0.972 191 L CA -1.112 53.843 54.840 0.191 0.000 0.836 191 L CB 1.795 43.910 42.059 0.094 0.000 1.255 191 L HN 0.323 nan 8.230 nan 0.000 0.404 192 K N 4.374 124.604 120.400 -0.283 0.000 2.262 192 K HA 0.204 4.524 4.320 0.000 0.000 0.282 192 K C -0.064 176.276 176.600 -0.433 0.000 1.066 192 K CA -0.255 55.572 56.287 -0.767 0.000 0.901 192 K CB 0.465 32.312 32.500 -1.088 0.000 1.089 192 K HN 0.642 nan 8.250 nan 0.000 0.476 193 N N 3.412 121.850 118.700 -0.436 0.000 2.727 193 N HA -0.212 4.528 4.740 0.000 0.000 0.249 193 N C 0.554 175.985 175.510 -0.131 0.000 1.048 193 N CA 1.379 54.284 53.050 -0.241 0.000 0.714 193 N CB -1.304 37.063 38.487 -0.201 0.000 0.959 193 N HN 1.092 nan 8.380 nan 0.000 0.544 194 G N -3.021 105.715 108.800 -0.106 0.000 2.179 194 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 194 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 194 G C 0.220 175.116 174.900 -0.007 0.000 0.977 194 G CA 1.690 46.764 45.100 -0.043 0.000 0.641 194 G HN 1.007 nan 8.290 nan 0.000 0.533 195 K N -0.219 120.178 120.400 -0.005 0.000 2.185 195 K HA 0.969 5.289 4.320 0.000 0.000 0.240 195 K C 0.324 176.981 176.600 0.096 0.000 0.983 195 K CA 0.942 57.259 56.287 0.050 0.000 0.873 195 K CB 0.121 32.660 32.500 0.065 0.000 1.118 195 K HN 1.855 nan 8.250 nan 0.000 0.441 196 E N 0.324 120.601 120.200 0.127 0.000 2.502 196 E HA 0.377 4.727 4.350 0.000 0.000 0.261 196 E C -0.621 176.084 176.600 0.176 0.000 0.974 196 E CA 0.120 56.612 56.400 0.153 0.000 0.936 196 E CB -0.198 29.587 29.700 0.140 0.000 0.926 196 E HN 0.729 nan 8.360 nan 0.000 0.459 197 F N 1.649 121.568 119.950 -0.051 0.000 2.359 197 F HA 0.548 5.075 4.527 0.000 0.000 0.370 197 F C 0.647 176.344 175.800 -0.172 0.000 1.077 197 F CA -0.699 57.174 58.000 -0.211 0.000 1.136 197 F CB 0.330 39.320 39.000 -0.016 0.000 1.387 197 F HN 0.673 nan 8.300 nan 0.000 0.468 198 K N 5.801 125.812 120.400 -0.648 0.000 2.144 198 K HA 0.377 4.697 4.320 0.000 0.000 0.270 198 K C -2.266 174.172 176.600 -0.270 0.000 1.005 198 K CA -1.570 54.554 56.287 -0.271 0.000 0.932 198 K CB -0.192 32.332 32.500 0.039 0.000 1.021 198 K HN 0.440 nan 8.250 nan 0.000 0.462 199 P HA -0.185 nan 4.420 nan 0.000 0.221 199 P C -0.274 176.895 177.300 -0.217 0.000 1.145 199 P CA 1.307 63.941 63.100 -0.775 0.000 0.795 199 P CB 0.179 31.316 31.700 -0.938 0.000 0.775 200 D N -1.681 118.725 120.400 0.010 0.000 2.363 200 D HA -0.075 4.565 4.640 0.000 0.000 0.226 200 D C 1.266 177.681 176.300 0.192 0.000 1.020 200 D CA 0.514 54.563 54.000 0.083 0.000 0.892 200 D CB -0.597 40.250 40.800 0.077 0.000 0.900 200 D HN 0.284 nan 8.370 nan 0.000 0.531 201 H N 0.197 119.328 119.070 0.103 0.000 2.559 201 H HA 0.124 4.680 4.556 0.000 0.000 0.273 201 H C 0.270 175.752 175.328 0.258 0.000 1.000 201 H CA 0.584 56.779 56.048 0.244 0.000 1.195 201 H CB 0.012 30.076 29.762 0.502 0.000 1.368 201 H HN 0.147 nan 8.280 nan 0.000 0.592 202 R N 0.144 120.819 120.500 0.292 0.000 2.629 202 R HA 0.233 4.573 4.340 0.000 0.000 0.266 202 R C -0.795 175.575 176.300 0.116 0.000 1.051 202 R CA -1.052 55.180 56.100 0.220 0.000 0.895 202 R CB 1.302 31.785 30.300 0.305 0.000 1.246 202 R HN -0.049 nan 8.270 nan 0.000 0.459 203 I N 0.536 121.154 120.570 0.081 0.000 2.775 203 I HA 0.266 4.436 4.170 0.000 0.000 0.290 203 I C 1.099 177.232 176.117 0.027 0.000 1.203 203 I CA 1.397 62.722 61.300 0.041 0.000 1.433 203 I CB -0.523 37.496 38.000 0.031 0.000 1.354 203 I HN 1.049 nan 8.210 nan 0.000 0.579 204 G N 3.389 112.188 108.800 -0.001 0.000 2.245 204 G HA2 -0.110 3.850 3.960 0.000 0.000 0.264 204 G HA3 -0.110 3.850 3.960 0.000 0.000 0.264 204 G C 1.127 176.000 174.900 -0.044 0.000 0.985 204 G CA 0.796 45.885 45.100 -0.019 0.000 0.625 204 G HN 2.298 nan 8.290 nan 0.000 0.536 205 G N -0.501 108.277 108.800 -0.036 0.000 2.566 205 G HA2 0.248 4.208 3.960 0.000 0.000 0.280 205 G HA3 0.248 4.208 3.960 0.000 0.000 0.280 205 G C 0.088 174.960 174.900 -0.046 0.000 1.225 205 G CA 1.488 46.513 45.100 -0.126 0.000 0.966 205 G HN 2.433 nan 8.290 nan 0.000 0.560 206 Y N -3.426 116.789 120.300 -0.142 0.000 2.604 206 Y HA 0.776 5.326 4.550 0.000 0.000 0.331 206 Y C -0.313 175.484 175.900 -0.171 0.000 1.158 206 Y CA -0.349 57.650 58.100 -0.168 0.000 1.056 206 Y CB 0.378 38.710 38.460 -0.215 0.000 1.330 206 Y HN 1.282 nan 8.280 nan 0.000 0.457 207 K N 0.983 121.426 120.400 0.070 0.000 2.182 207 K HA 0.812 5.132 4.320 0.000 0.000 0.262 207 K C -1.455 175.139 176.600 -0.009 0.000 0.957 207 K CA -0.602 55.680 56.287 -0.007 0.000 0.842 207 K CB 1.644 34.111 32.500 -0.055 0.000 1.099 207 K HN 0.799 nan 8.250 nan 0.000 0.438 208 V N 2.341 122.209 119.914 -0.077 0.000 2.284 208 V HA 0.532 4.652 4.120 0.000 0.000 0.274 208 V C 0.648 176.467 176.094 -0.458 0.000 1.023 208 V CA -0.891 61.271 62.300 -0.231 0.000 0.808 208 V CB 0.605 32.274 31.823 -0.257 0.000 1.035 208 V HN 0.978 nan 8.190 nan 0.000 0.445 209 R N 2.610 122.954 120.500 -0.259 0.000 2.272 209 R HA 0.353 4.693 4.340 0.000 0.000 0.334 209 R C 0.295 176.445 176.300 -0.250 0.000 1.117 209 R CA -0.077 55.904 56.100 -0.199 0.000 0.966 209 R CB -0.903 29.350 30.300 -0.079 0.000 1.049 209 R HN 0.789 nan 8.270 nan 0.000 0.477 210 Y N 1.616 121.853 120.300 -0.105 0.000 2.293 210 Y HA -0.081 4.469 4.550 0.000 0.000 0.291 210 Y C 2.741 178.326 175.900 -0.525 0.000 1.137 210 Y CA 1.704 59.620 58.100 -0.306 0.000 1.202 210 Y CB 0.016 38.309 38.460 -0.277 0.000 0.990 210 Y HN 0.713 nan 8.280 nan 0.000 0.537 211 A N -0.716 122.017 122.820 -0.146 0.000 2.067 211 A HA -0.120 4.200 4.320 0.000 0.000 0.219 211 A C 1.904 179.424 177.584 -0.107 0.000 1.158 211 A CA 1.994 53.946 52.037 -0.142 0.000 0.661 211 A CB -0.737 18.247 19.000 -0.028 0.000 0.801 211 A HN 0.372 nan 8.150 nan 0.000 0.452 212 T N -3.402 111.109 114.554 -0.071 0.000 3.054 212 T HA 0.159 4.509 4.350 0.000 0.000 0.255 212 T C -0.226 174.654 174.700 0.300 0.000 1.035 212 T CA -0.087 62.085 62.100 0.121 0.000 0.941 212 T CB -0.375 68.550 68.868 0.095 0.000 1.026 212 T HN 0.646 nan 8.240 nan 0.000 0.533 213 W N 2.896 124.300 121.300 0.174 0.000 5.361 213 W HA -0.240 4.420 4.660 0.000 0.000 0.385 213 W C 0.329 177.056 176.519 0.348 0.000 1.458 213 W CA 0.210 57.695 57.345 0.233 0.000 0.922 213 W CB -2.493 27.092 29.460 0.209 0.000 2.606 213 W HN 0.381 nan 8.180 nan 0.000 1.450 214 S N -0.901 115.051 115.700 0.420 0.000 2.627 214 S HA 0.863 5.333 4.470 0.000 0.000 0.283 214 S C -0.824 173.887 174.600 0.186 0.000 1.127 214 S CA -1.241 57.205 58.200 0.410 0.000 0.863 214 S CB 3.087 66.399 63.200 0.188 0.000 1.121 214 S HN 0.368 nan 8.310 nan 0.000 0.479 215 I N 1.011 121.470 120.570 -0.185 0.000 2.569 215 I HA 0.648 4.818 4.170 0.000 0.000 0.296 215 I C -1.780 174.050 176.117 -0.478 0.000 1.028 215 I CA -1.485 59.489 61.300 -0.543 0.000 1.082 215 I CB 1.261 38.410 38.000 -1.419 0.000 1.264 215 I HN 0.752 nan 8.210 nan 0.000 0.429 216 I N 7.509 127.876 120.570 -0.338 0.000 2.498 216 I HA 0.435 4.605 4.170 0.000 0.000 0.290 216 I C -0.851 175.125 176.117 -0.235 0.000 1.032 216 I CA -0.612 60.506 61.300 -0.303 0.000 1.073 216 I CB 2.068 39.957 38.000 -0.186 0.000 1.251 216 I HN 0.459 nan 8.210 nan 0.000 0.426 217 M N 5.005 124.430 119.600 -0.292 0.000 2.253 217 M HA 0.362 4.842 4.480 0.000 0.000 0.314 217 M C -0.949 175.260 176.300 -0.152 0.000 1.019 217 M CA -0.595 54.595 55.300 -0.183 0.000 0.932 217 M CB 2.185 34.638 32.600 -0.244 0.000 1.606 217 M HN 0.478 nan 8.290 nan 0.000 0.430 218 D N 1.328 121.679 120.400 -0.082 0.000 2.294 218 D HA 0.123 4.763 4.640 0.000 0.000 0.250 218 D C -0.046 176.224 176.300 -0.050 0.000 1.058 218 D CA 0.403 54.362 54.000 -0.068 0.000 0.950 218 D CB 1.458 42.230 40.800 -0.047 0.000 1.158 218 D HN 0.740 nan 8.370 nan 0.000 0.453 219 S N 1.620 117.293 115.700 -0.045 0.000 3.245 219 S HA -0.168 4.302 4.470 0.000 0.000 0.306 219 S C 0.209 174.797 174.600 -0.020 0.000 0.878 219 S CA 0.286 58.469 58.200 -0.029 0.000 1.354 219 S CB -1.579 61.612 63.200 -0.016 0.000 0.969 219 S HN 0.392 nan 8.310 nan 0.000 0.493 220 V N 3.081 122.974 119.914 -0.035 0.000 2.585 220 V HA 0.674 4.794 4.120 0.000 0.000 0.296 220 V C 0.695 176.792 176.094 0.005 0.000 1.035 220 V CA 0.031 62.318 62.300 -0.021 0.000 1.084 220 V CB 0.972 32.764 31.823 -0.052 0.000 0.953 220 V HN 0.885 nan 8.190 nan 0.000 0.483 221 V N 1.302 121.231 119.914 0.026 0.000 3.019 221 V HA 0.630 4.750 4.120 0.000 0.000 0.317 221 V C -1.807 174.314 176.094 0.045 0.000 1.094 221 V CA -2.188 60.132 62.300 0.033 0.000 1.000 221 V CB 1.276 33.121 31.823 0.037 0.000 1.060 221 V HN 0.560 nan 8.190 nan 0.000 0.443 222 P HA -0.186 nan 4.420 nan 0.000 0.217 222 P C 1.906 179.239 177.300 0.055 0.000 1.151 222 P CA 2.489 65.616 63.100 0.046 0.000 0.849 222 P CB 0.004 31.727 31.700 0.037 0.000 0.787 223 S N -1.665 114.069 115.700 0.057 0.000 2.469 223 S HA -0.163 4.307 4.470 0.000 0.000 0.238 223 S C 1.578 176.231 174.600 0.089 0.000 0.998 223 S CA 1.273 59.511 58.200 0.064 0.000 0.957 223 S CB -1.023 62.217 63.200 0.066 0.000 0.764 223 S HN 0.133 nan 8.310 nan 0.000 0.514 224 D N 1.400 121.863 120.400 0.105 0.000 2.323 224 D HA 0.084 4.724 4.640 0.000 0.000 0.209 224 D C 0.323 176.738 176.300 0.192 0.000 0.973 224 D CA 0.377 54.471 54.000 0.157 0.000 0.874 224 D CB -0.060 40.812 40.800 0.119 0.000 0.930 224 D HN 0.537 nan 8.370 nan 0.000 0.521 225 K N 0.836 121.312 120.400 0.126 0.000 2.530 225 K HA 0.258 4.578 4.320 0.000 0.000 0.280 225 K C 0.685 177.345 176.600 0.100 0.000 1.004 225 K CA 0.459 56.821 56.287 0.125 0.000 1.071 225 K CB 0.654 33.200 32.500 0.075 0.000 0.876 225 K HN 0.117 nan 8.250 nan 0.000 0.487 226 G N 1.901 110.774 108.800 0.123 0.000 2.345 226 G HA2 -0.040 3.920 3.960 0.000 0.000 0.285 226 G HA3 -0.040 3.920 3.960 0.000 0.000 0.285 226 G C -1.681 173.184 174.900 -0.058 0.000 1.297 226 G CA -0.948 44.129 45.100 -0.038 0.000 0.875 226 G HN 0.497 nan 8.290 nan 0.000 0.506 227 N N -0.042 118.498 118.700 -0.267 0.000 2.421 227 N HA 0.598 5.338 4.740 0.000 0.000 0.285 227 N C -1.577 173.648 175.510 -0.475 0.000 1.027 227 N CA -0.028 52.890 53.050 -0.221 0.000 0.918 227 N CB 1.473 39.860 38.487 -0.166 0.000 1.152 227 N HN 0.382 nan 8.380 nan 0.000 0.485 228 Y N 0.107 120.321 120.300 -0.144 0.000 2.350 228 Y HA 0.338 4.888 4.550 0.000 0.000 0.338 228 Y C 0.326 176.234 175.900 0.014 0.000 0.961 228 Y CA -0.589 57.475 58.100 -0.060 0.000 1.100 228 Y CB 1.843 40.268 38.460 -0.058 0.000 1.179 228 Y HN 0.227 nan 8.280 nan 0.000 0.454 229 T N 2.989 117.677 114.554 0.222 0.000 2.824 229 T HA 0.446 4.796 4.350 0.000 0.000 0.282 229 T C -0.507 174.302 174.700 0.181 0.000 0.993 229 T CA -0.731 61.451 62.100 0.136 0.000 0.967 229 T CB 0.219 69.101 68.868 0.023 0.000 0.960 229 T HN 0.787 nan 8.240 nan 0.000 0.441 230 c N 2.982 121.548 118.600 -0.056 0.000 2.365 230 c HA 0.832 5.402 4.570 0.000 0.000 0.351 230 c C -0.027 173.946 174.090 -0.196 0.000 1.240 230 c CA -1.086 54.899 56.329 -0.574 0.000 2.062 230 c CB -0.916 40.927 42.510 -1.113 0.000 2.387 230 c HN 0.866 nan 8.230 nan 0.000 0.537 231 I N 3.260 123.703 120.570 -0.211 0.000 2.448 231 I HA 0.328 4.498 4.170 0.000 0.000 0.281 231 I C -0.603 175.477 176.117 -0.062 0.000 1.027 231 I CA -0.311 60.944 61.300 -0.076 0.000 1.111 231 I CB 1.488 39.465 38.000 -0.037 0.000 1.236 231 I HN 0.535 nan 8.210 nan 0.000 0.452 232 V N 5.886 125.758 119.914 -0.069 0.000 2.394 232 V HA 0.464 4.584 4.120 0.000 0.000 0.282 232 V C -0.084 175.951 176.094 -0.097 0.000 1.031 232 V CA -0.324 61.941 62.300 -0.058 0.000 0.881 232 V CB 1.630 33.328 31.823 -0.209 0.000 0.982 232 V HN 0.800 nan 8.190 nan 0.000 0.451 233 E N 4.650 124.833 120.200 -0.027 0.000 2.392 233 E HA 0.600 4.950 4.350 0.000 0.000 0.279 233 E C -1.466 175.127 176.600 -0.013 0.000 0.964 233 E CA -0.704 55.671 56.400 -0.041 0.000 0.777 233 E CB 2.475 32.153 29.700 -0.036 0.000 1.249 233 E HN 0.787 nan 8.360 nan 0.000 0.449 234 N N 0.751 119.435 118.700 -0.026 0.000 3.204 234 N HA 0.200 4.940 4.740 0.000 0.000 0.285 234 N C 0.475 175.920 175.510 -0.109 0.000 1.536 234 N CA 0.279 53.315 53.050 -0.024 0.000 0.832 234 N CB 0.330 38.847 38.487 0.049 0.000 1.645 234 N HN 0.481 nan 8.380 nan 0.000 0.586 235 E N -0.593 119.460 120.200 -0.245 0.000 2.267 235 E HA -0.137 4.213 4.350 0.000 0.000 0.197 235 E C 0.633 176.836 176.600 -0.662 0.000 0.998 235 E CA 1.713 57.801 56.400 -0.521 0.000 0.830 235 E CB -1.156 28.082 29.700 -0.771 0.000 0.751 235 E HN 0.615 nan 8.360 nan 0.000 0.491 236 Y N -1.133 119.155 120.300 -0.020 0.000 2.458 236 Y HA 0.501 5.051 4.550 0.000 0.000 0.256 236 Y C 1.312 177.190 175.900 -0.036 0.000 1.159 236 Y CA 0.158 58.243 58.100 -0.024 0.000 1.261 236 Y CB 1.181 39.629 38.460 -0.020 0.000 1.119 236 Y HN 0.464 nan 8.280 nan 0.000 0.524 237 G N -0.335 108.484 108.800 0.031 0.000 2.321 237 G HA2 0.402 4.362 3.960 0.000 0.000 0.298 237 G HA3 0.402 4.362 3.960 0.000 0.000 0.298 237 G C -1.507 173.363 174.900 -0.051 0.000 1.385 237 G CA -0.523 44.573 45.100 -0.008 0.000 0.856 237 G HN 0.199 nan 8.290 nan 0.000 0.584 238 S N -1.217 114.436 115.700 -0.079 0.000 2.556 238 S HA 0.848 5.318 4.470 0.000 0.000 0.271 238 S C -0.614 173.891 174.600 -0.159 0.000 1.135 238 S CA -0.594 57.538 58.200 -0.114 0.000 0.858 238 S CB 1.768 64.924 63.200 -0.074 0.000 1.114 238 S HN 1.659 nan 8.310 nan 0.000 0.468 239 I N 0.044 120.464 120.570 -0.250 0.000 2.828 239 I HA 0.795 4.965 4.170 0.000 0.000 0.302 239 I C -1.332 174.709 176.117 -0.127 0.000 1.101 239 I CA -1.086 60.034 61.300 -0.299 0.000 1.031 239 I CB 2.222 39.728 38.000 -0.824 0.000 1.231 239 I HN 0.845 nan 8.210 nan 0.000 0.427 240 N N 0.974 119.753 118.700 0.131 0.000 2.525 240 N HA 0.634 5.374 4.740 0.000 0.000 0.270 240 N C -1.385 174.392 175.510 0.444 0.000 1.321 240 N CA -0.752 52.451 53.050 0.255 0.000 0.797 240 N CB 1.557 40.098 38.487 0.091 0.000 1.529 240 N HN 0.833 nan 8.380 nan 0.000 0.491 241 H N -1.448 117.682 119.070 0.100 0.000 3.026 241 H HA 0.598 5.154 4.556 0.000 0.000 0.352 241 H C -1.576 173.575 175.328 -0.295 0.000 1.090 241 H CA -0.260 55.687 56.048 -0.168 0.000 1.268 241 H CB 1.741 31.213 29.762 -0.485 0.000 1.816 241 H HN 0.686 nan 8.280 nan 0.000 0.518 242 T N 4.569 118.683 114.554 -0.732 0.000 2.855 242 T HA 0.424 4.774 4.350 0.000 0.000 0.281 242 T C -0.923 173.227 174.700 -0.918 0.000 1.007 242 T CA -0.470 61.265 62.100 -0.608 0.000 1.009 242 T CB 0.676 69.370 68.868 -0.290 0.000 0.983 242 T HN 0.381 nan 8.240 nan 0.000 0.455 243 Y N 0.803 120.828 120.300 -0.458 0.000 2.509 243 Y HA 0.517 5.067 4.550 0.000 0.000 0.341 243 Y C 0.441 176.154 175.900 -0.313 0.000 1.038 243 Y CA -1.086 56.699 58.100 -0.524 0.000 1.089 243 Y CB 1.954 39.719 38.460 -1.158 0.000 1.241 243 Y HN 0.434 nan 8.280 nan 0.000 0.468 244 Q N 2.606 122.435 119.800 0.047 0.000 2.322 244 Q HA 0.447 4.787 4.340 0.000 0.000 0.265 244 Q C -1.893 174.220 176.000 0.187 0.000 0.985 244 Q CA -1.061 54.796 55.803 0.090 0.000 0.849 244 Q CB 1.718 30.497 28.738 0.067 0.000 1.274 244 Q HN 0.619 nan 8.270 nan 0.000 0.449 245 L N 3.718 125.087 121.223 0.243 0.000 2.307 245 L HA 0.537 4.877 4.340 0.000 0.000 0.284 245 L C -1.404 175.574 176.870 0.180 0.000 1.023 245 L CA 0.033 55.037 54.840 0.273 0.000 0.810 245 L CB 1.693 43.951 42.059 0.332 0.000 1.231 245 L HN 0.542 nan 8.230 nan 0.000 0.423 246 D N 3.456 123.943 120.400 0.144 0.000 2.696 246 D HA 0.443 5.083 4.640 0.000 0.000 0.251 246 D C -1.510 174.836 176.300 0.076 0.000 1.188 246 D CA -0.119 53.939 54.000 0.096 0.000 0.876 246 D CB 1.918 42.766 40.800 0.080 0.000 1.334 246 D HN 0.279 nan 8.370 nan 0.000 0.540 247 V N 3.540 123.491 119.914 0.062 0.000 2.398 247 V HA 0.493 4.613 4.120 0.000 0.000 0.286 247 V C 0.144 176.260 176.094 0.037 0.000 1.026 247 V CA -0.842 61.484 62.300 0.044 0.000 0.868 247 V CB 1.621 33.468 31.823 0.040 0.000 0.982 247 V HN 0.382 nan 8.190 nan 0.000 0.443 248 V N 4.277 124.209 119.914 0.029 0.000 2.398 248 V HA 0.398 4.518 4.120 0.000 0.000 0.286 248 V C 0.024 176.133 176.094 0.024 0.000 1.026 248 V CA -0.682 61.635 62.300 0.027 0.000 0.868 248 V CB 1.614 33.450 31.823 0.021 0.000 0.982 248 V HN 0.923 nan 8.190 nan 0.000 0.443 249 E N 4.630 124.848 120.200 0.030 0.000 2.146 249 E HA 0.422 4.772 4.350 0.000 0.000 0.282 249 E C -0.439 176.179 176.600 0.031 0.000 0.989 249 E CA -0.795 55.623 56.400 0.030 0.000 0.799 249 E CB 1.256 30.978 29.700 0.036 0.000 1.088 249 E HN 0.417 nan 8.360 nan 0.000 0.397 250 R N 1.028 121.538 120.500 0.018 0.000 2.577 250 R HA 0.330 4.670 4.340 0.000 0.000 0.269 250 R C -0.171 176.129 176.300 -0.000 0.000 1.084 250 R CA -0.496 55.605 56.100 0.001 0.000 1.163 250 R CB 0.782 31.072 30.300 -0.017 0.000 1.100 250 R HN 0.345 nan 8.270 nan 0.000 0.547 251 S N 2.301 117.963 115.700 -0.064 0.000 2.060 251 S HA 0.210 4.680 4.470 0.000 0.000 0.156 251 S C -2.254 172.104 174.600 -0.404 0.000 1.690 251 S CA -0.940 57.141 58.200 -0.199 0.000 1.238 251 S CB 1.117 64.208 63.200 -0.182 0.000 1.150 251 S HN 0.371 nan 8.310 nan 0.000 0.437 252 P HA 0.169 nan 4.420 nan 0.000 0.230 252 P C -0.823 176.463 177.300 -0.023 0.000 1.791 252 P CA 0.106 63.141 63.100 -0.108 0.000 1.020 252 P CB -0.668 31.015 31.700 -0.029 0.000 1.977 253 H N -0.582 118.504 119.070 0.027 0.000 3.016 253 H HA 0.538 5.094 4.556 0.000 0.000 0.362 253 H C 0.223 175.562 175.328 0.019 0.000 1.233 253 H CA -1.391 54.674 56.048 0.028 0.000 1.124 253 H CB 0.801 30.590 29.762 0.045 0.000 1.850 253 H HN 0.057 nan 8.280 nan 0.000 0.549 254 R N 0.418 121.044 120.500 0.211 0.000 2.861 254 R HA 0.269 4.609 4.340 0.000 0.000 0.268 254 R C -2.390 174.018 176.300 0.180 0.000 1.027 254 R CA -1.344 54.832 56.100 0.127 0.000 1.163 254 R CB -0.617 29.730 30.300 0.078 0.000 1.060 254 R HN 0.360 nan 8.270 nan 0.000 0.483 255 P HA -0.020 nan 4.420 nan 0.000 0.267 255 P C -0.822 176.521 177.300 0.072 0.000 1.201 255 P CA 0.288 63.422 63.100 0.056 0.000 0.775 255 P CB 0.352 32.040 31.700 -0.021 0.000 0.854 256 I N 2.329 122.964 120.570 0.108 0.000 2.436 256 I HA 0.280 4.450 4.170 0.000 0.000 0.289 256 I C -0.350 175.764 176.117 -0.005 0.000 1.010 256 I CA -0.184 61.154 61.300 0.065 0.000 1.098 256 I CB 1.202 39.282 38.000 0.134 0.000 1.266 256 I HN 0.095 nan 8.210 nan 0.000 0.434 257 L N 5.295 126.424 121.223 -0.157 0.000 2.322 257 L HA 0.668 5.008 4.340 0.000 0.000 0.279 257 L C 0.762 177.592 176.870 -0.066 0.000 1.036 257 L CA -0.835 53.834 54.840 -0.285 0.000 0.807 257 L CB 0.974 42.502 42.059 -0.884 0.000 1.226 257 L HN 0.692 nan 8.230 nan 0.000 0.433 258 Q N 1.917 121.732 119.800 0.026 0.000 2.300 258 Q HA 0.496 4.836 4.340 0.000 0.000 0.280 258 Q C 0.251 176.394 176.000 0.239 0.000 1.033 258 Q CA 0.131 55.999 55.803 0.109 0.000 0.903 258 Q CB 0.299 29.091 28.738 0.089 0.000 1.195 258 Q HN 0.792 nan 8.270 nan 0.000 0.386 259 A N 1.145 124.081 122.820 0.192 0.000 2.445 259 A HA 0.609 4.929 4.320 0.000 0.000 0.242 259 A C 1.675 179.312 177.584 0.089 0.000 1.075 259 A CA 0.804 52.923 52.037 0.137 0.000 0.777 259 A CB -0.201 18.827 19.000 0.046 0.000 1.013 259 A HN 2.595 nan 8.150 nan 0.000 0.493 260 G N 0.007 108.827 108.800 0.033 0.000 2.175 260 G HA2 -0.170 3.791 3.960 0.000 0.000 0.244 260 G HA3 -0.170 3.791 3.960 0.000 0.000 0.244 260 G C -0.127 174.842 174.900 0.115 0.000 0.982 260 G CA 0.394 45.528 45.100 0.056 0.000 0.641 260 G HN 0.997 nan 8.290 nan 0.000 0.527 261 L N 1.675 123.008 121.223 0.183 0.000 2.436 261 L HA 0.520 4.860 4.340 0.000 0.000 0.268 261 L C -2.115 174.930 176.870 0.292 0.000 0.974 261 L CA -2.424 52.551 54.840 0.225 0.000 0.826 261 L CB 2.809 44.985 42.059 0.195 0.000 1.291 261 L HN -0.088 nan 8.230 nan 0.000 0.406 262 P HA 0.212 nan 4.420 nan 0.000 0.272 262 P C -1.068 176.391 177.300 0.266 0.000 1.230 262 P CA -0.308 62.986 63.100 0.324 0.000 0.788 262 P CB 1.435 33.340 31.700 0.341 0.000 0.949 263 A N 2.052 125.062 122.820 0.317 0.000 2.320 263 A HA 0.428 4.748 4.320 0.000 0.000 0.334 263 A C 0.160 177.947 177.584 0.339 0.000 1.147 263 A CA -0.786 51.401 52.037 0.250 0.000 0.820 263 A CB 0.172 19.277 19.000 0.175 0.000 1.218 263 A HN 0.512 nan 8.150 nan 0.000 0.482 264 N N 1.648 120.512 118.700 0.274 0.000 2.407 264 N HA 0.160 4.900 4.740 0.000 0.000 0.250 264 N C -0.591 175.083 175.510 0.274 0.000 1.236 264 N CA 0.535 53.778 53.050 0.321 0.000 0.879 264 N CB 0.360 38.998 38.487 0.253 0.000 1.088 264 N HN 0.414 nan 8.380 nan 0.000 0.450 265 K N 1.312 121.892 120.400 0.299 0.000 2.443 265 K HA 0.389 4.709 4.320 0.000 0.000 0.252 265 K C -0.748 175.939 176.600 0.145 0.000 0.933 265 K CA -0.538 55.836 56.287 0.146 0.000 0.792 265 K CB 1.785 34.275 32.500 -0.017 0.000 1.185 265 K HN 0.312 nan 8.250 nan 0.000 0.425 266 T N 1.717 116.325 114.554 0.091 0.000 2.792 266 T HA 0.570 4.920 4.350 0.000 0.000 0.280 266 T C -0.112 174.621 174.700 0.056 0.000 0.990 266 T CA -0.631 61.522 62.100 0.089 0.000 0.960 266 T CB 1.038 69.949 68.868 0.071 0.000 0.939 266 T HN 0.443 nan 8.240 nan 0.000 0.439 267 V N 0.215 120.168 119.914 0.065 0.000 3.182 267 V HA 1.032 5.152 4.120 0.000 0.000 0.308 267 V C -0.425 175.713 176.094 0.072 0.000 1.240 267 V CA -1.651 60.675 62.300 0.044 0.000 1.063 267 V CB 1.399 33.227 31.823 0.008 0.000 1.076 267 V HN 0.933 nan 8.190 nan 0.000 0.446 268 A N 1.124 123.976 122.820 0.053 0.000 2.316 268 A HA 0.704 5.024 4.320 0.000 0.000 0.284 268 A C -0.087 177.531 177.584 0.056 0.000 1.115 268 A CA -0.612 51.464 52.037 0.066 0.000 0.812 268 A CB 0.603 19.625 19.000 0.036 0.000 1.064 268 A HN 1.350 nan 8.150 nan 0.000 0.489 269 L N 1.959 123.220 121.223 0.062 0.000 2.601 269 L HA 0.311 4.651 4.340 0.000 0.000 0.277 269 L C 1.317 178.155 176.870 -0.054 0.000 1.219 269 L CA 1.786 56.605 54.840 -0.034 0.000 0.915 269 L CB 0.216 42.136 42.059 -0.231 0.000 1.160 269 L HN 1.385 nan 8.230 nan 0.000 0.494 270 G N 2.197 110.966 108.800 -0.052 0.000 2.194 270 G HA2 -0.267 3.693 3.960 0.000 0.000 0.236 270 G HA3 -0.267 3.693 3.960 0.000 0.000 0.236 270 G C 0.421 175.301 174.900 -0.033 0.000 0.987 270 G CA 0.208 45.279 45.100 -0.047 0.000 0.635 270 G HN 0.673 nan 8.290 nan 0.000 0.520 271 S N 0.299 115.984 115.700 -0.025 0.000 2.617 271 S HA 0.434 4.904 4.470 0.000 0.000 0.255 271 S C 0.357 174.930 174.600 -0.045 0.000 1.318 271 S CA -0.044 58.138 58.200 -0.031 0.000 0.978 271 S CB 0.468 63.651 63.200 -0.028 0.000 0.961 271 S HN 0.402 nan 8.310 nan 0.000 0.582 272 N N 1.175 119.841 118.700 -0.057 0.000 2.696 272 N HA 0.318 5.058 4.740 0.000 0.000 0.246 272 N C -1.263 174.185 175.510 -0.103 0.000 1.057 272 N CA -0.120 52.889 53.050 -0.067 0.000 0.867 272 N CB 1.610 40.066 38.487 -0.051 0.000 1.141 272 N HN 0.276 nan 8.380 nan 0.000 0.517 273 V N 2.055 121.872 119.914 -0.162 0.000 2.716 273 V HA 0.478 4.598 4.120 0.000 0.000 0.304 273 V C -0.371 175.508 176.094 -0.358 0.000 1.053 273 V CA -0.333 61.794 62.300 -0.289 0.000 0.984 273 V CB 1.680 33.264 31.823 -0.399 0.000 1.021 273 V HN 0.680 nan 8.190 nan 0.000 0.467 274 E N 4.561 124.484 120.200 -0.462 0.000 2.291 274 E HA 0.426 4.776 4.350 0.000 0.000 0.276 274 E C -1.861 174.406 176.600 -0.555 0.000 0.896 274 E CA -0.659 55.450 56.400 -0.485 0.000 0.774 274 E CB 1.442 30.936 29.700 -0.343 0.000 1.227 274 E HN 0.399 nan 8.360 nan 0.000 0.413 275 F N 2.108 121.818 119.950 -0.401 0.000 2.378 275 F HA 0.523 5.050 4.527 0.000 0.000 0.325 275 F C 0.675 176.355 175.800 -0.200 0.000 1.097 275 F CA -0.536 57.302 58.000 -0.270 0.000 1.079 275 F CB 1.430 40.253 39.000 -0.294 0.000 1.240 275 F HN 0.341 nan 8.300 nan 0.000 0.519 276 M N 1.531 121.308 119.600 0.295 0.000 2.662 276 M HA 0.502 4.982 4.480 0.000 0.000 0.310 276 M C -1.526 175.047 176.300 0.455 0.000 1.204 276 M CA -0.651 54.823 55.300 0.291 0.000 0.891 276 M CB 2.388 35.091 32.600 0.171 0.000 1.732 276 M HN 0.612 nan 8.290 nan 0.000 0.467 277 c N 2.330 121.149 118.600 0.366 0.000 2.727 277 c HA 0.406 4.976 4.570 0.000 0.000 0.369 277 c C -0.969 173.184 174.090 0.105 0.000 1.067 277 c CA -0.825 55.621 56.329 0.195 0.000 1.273 277 c CB 1.133 43.659 42.510 0.027 0.000 1.778 277 c HN 0.840 nan 8.230 nan 0.000 0.467 278 K N 5.390 125.830 120.400 0.066 0.000 2.281 278 K HA 0.612 4.932 4.320 0.000 0.000 0.272 278 K C -0.736 175.877 176.600 0.021 0.000 1.048 278 K CA -0.055 56.267 56.287 0.058 0.000 0.898 278 K CB 1.072 33.616 32.500 0.075 0.000 1.128 278 K HN 0.632 nan 8.250 nan 0.000 0.460 279 V N 4.775 124.700 119.914 0.019 0.000 2.713 279 V HA 0.407 4.527 4.120 0.000 0.000 0.307 279 V C -0.848 175.298 176.094 0.086 0.000 1.052 279 V CA -0.930 61.374 62.300 0.006 0.000 0.967 279 V CB 1.365 33.159 31.823 -0.048 0.000 1.019 279 V HN 0.680 nan 8.190 nan 0.000 0.459 280 Y N 2.001 122.295 120.300 -0.011 0.000 2.386 280 Y HA 0.688 5.238 4.550 0.000 0.000 0.334 280 Y C -0.413 175.507 175.900 0.034 0.000 1.002 280 Y CA -0.244 57.868 58.100 0.020 0.000 1.068 280 Y CB 1.956 40.441 38.460 0.041 0.000 1.203 280 Y HN 0.669 nan 8.280 nan 0.000 0.443 281 S N 4.540 119.681 115.700 -0.932 0.000 2.542 281 S HA 0.206 4.676 4.470 0.000 0.000 0.276 281 S C -0.416 173.776 174.600 -0.680 0.000 1.148 281 S CA -0.578 57.235 58.200 -0.646 0.000 0.886 281 S CB 1.244 64.285 63.200 -0.265 0.000 1.109 281 S HN 0.911 nan 8.310 nan 0.000 0.458 282 D N 2.544 122.644 120.400 -0.501 0.000 2.087 282 D HA 0.145 4.785 4.640 0.000 0.000 0.201 282 D C -1.414 174.762 176.300 -0.208 0.000 0.980 282 D CA 1.069 54.888 54.000 -0.303 0.000 0.849 282 D CB -0.875 39.798 40.800 -0.211 0.000 1.001 282 D HN 0.552 nan 8.370 nan 0.000 0.452 283 P HA 0.058 nan 4.420 nan 0.000 0.274 283 P C -0.497 176.736 177.300 -0.110 0.000 1.231 283 P CA -0.170 62.862 63.100 -0.113 0.000 0.790 283 P CB 0.440 32.086 31.700 -0.090 0.000 0.951 284 Q N 2.507 122.260 119.800 -0.079 0.000 2.262 284 Q HA 0.073 4.413 4.340 0.000 0.000 0.298 284 Q C -1.704 174.269 176.000 -0.044 0.000 1.083 284 Q CA -0.456 55.310 55.803 -0.061 0.000 0.962 284 Q CB -0.580 28.135 28.738 -0.040 0.000 1.104 284 Q HN 0.427 nan 8.270 nan 0.000 0.376 285 P HA 0.173 nan 4.420 nan 0.000 0.286 285 P C -0.946 176.387 177.300 0.056 0.000 1.261 285 P CA -0.399 62.692 63.100 -0.016 0.000 0.821 285 P CB 1.192 32.858 31.700 -0.057 0.000 1.013 286 H N 3.169 122.205 119.070 -0.057 0.000 2.597 286 H HA 0.401 4.957 4.556 0.000 0.000 0.303 286 H C -0.364 174.923 175.328 -0.068 0.000 1.057 286 H CA -0.675 55.343 56.048 -0.049 0.000 1.261 286 H CB 0.465 30.203 29.762 -0.041 0.000 1.397 286 H HN 0.292 nan 8.280 nan 0.000 0.461 287 I N 3.924 124.352 120.570 -0.236 0.000 2.566 287 I HA 0.240 4.410 4.170 0.000 0.000 0.303 287 I C -0.202 175.663 176.117 -0.420 0.000 0.983 287 I CA -0.378 60.738 61.300 -0.307 0.000 1.235 287 I CB 1.899 39.785 38.000 -0.190 0.000 1.386 287 I HN 0.593 nan 8.210 nan 0.000 0.494 288 Q N 3.582 123.131 119.800 -0.417 0.000 2.426 288 Q HA 0.338 4.678 4.340 0.000 0.000 0.278 288 Q C -2.359 173.431 176.000 -0.351 0.000 1.007 288 Q CA -0.701 54.921 55.803 -0.300 0.000 0.850 288 Q CB 2.129 30.693 28.738 -0.289 0.000 1.427 288 Q HN 0.548 nan 8.270 nan 0.000 0.391 289 W N 2.942 124.192 121.300 -0.082 0.000 2.573 289 W HA 0.636 5.296 4.660 0.000 0.000 0.326 289 W C -1.029 175.439 176.519 -0.084 0.000 1.049 289 W CA -0.442 56.868 57.345 -0.059 0.000 1.220 289 W CB 1.321 30.776 29.460 -0.007 0.000 1.373 289 W HN 0.436 nan 8.180 nan 0.000 0.507 290 L N 2.676 123.957 121.223 0.097 0.000 2.333 290 L HA 0.549 4.889 4.340 0.000 0.000 0.263 290 L C -0.489 176.242 176.870 -0.232 0.000 1.014 290 L CA -1.463 53.315 54.840 -0.104 0.000 0.820 290 L CB 2.059 43.955 42.059 -0.271 0.000 1.352 290 L HN 0.297 nan 8.230 nan 0.000 0.421 291 K N 0.851 121.034 120.400 -0.361 0.000 2.397 291 K HA 0.465 4.785 4.320 0.000 0.000 0.253 291 K C -0.849 175.433 176.600 -0.530 0.000 0.932 291 K CA -0.657 55.257 56.287 -0.622 0.000 0.795 291 K CB 1.016 33.161 32.500 -0.592 0.000 1.159 291 K HN 0.577 nan 8.250 nan 0.000 0.424 309 Q N 1.574 121.302 119.800 -0.120 0.000 2.290 309 Q HA 0.594 4.934 4.340 0.000 0.000 0.269 309 Q C -1.422 174.545 176.000 -0.055 0.000 1.016 309 Q CA -0.914 54.847 55.803 -0.070 0.000 0.754 309 Q CB 1.859 30.562 28.738 -0.058 0.000 1.247 309 Q HN 0.817 nan 8.270 nan 0.000 0.451 310 I N 6.359 126.913 120.570 -0.026 0.000 2.494 310 I HA -0.024 4.146 4.170 0.000 0.000 0.289 310 I C 0.823 176.963 176.117 0.038 0.000 1.106 310 I CA 0.423 61.723 61.300 -0.000 0.000 1.369 310 I CB 0.046 38.047 38.000 0.001 0.000 1.410 310 I HN 0.889 nan 8.210 nan 0.000 0.523 311 L N 5.039 126.310 121.223 0.081 0.000 2.298 311 L HA 0.177 4.517 4.340 0.000 0.000 0.209 311 L C 0.947 177.887 176.870 0.116 0.000 1.084 311 L CA 0.610 55.514 54.840 0.107 0.000 0.816 311 L CB -0.050 42.101 42.059 0.154 0.000 0.967 311 L HN 0.532 nan 8.230 nan 0.000 0.460 312 K N -0.560 119.942 120.400 0.169 0.000 2.542 312 K HA 0.464 4.785 4.320 0.000 0.000 0.259 312 K C -1.568 175.119 176.600 0.146 0.000 0.932 312 K CA -0.369 56.025 56.287 0.178 0.000 0.820 312 K CB 2.345 35.004 32.500 0.265 0.000 1.345 312 K HN -0.270 nan 8.250 nan 0.000 0.432 313 T N 1.412 116.026 114.554 0.100 0.000 3.071 313 T HA 0.445 4.795 4.350 0.000 0.000 0.311 313 T C -0.933 173.825 174.700 0.097 0.000 1.042 313 T CA -0.667 61.458 62.100 0.042 0.000 1.028 313 T CB 1.551 70.452 68.868 0.056 0.000 1.068 313 T HN 0.698 nan 8.240 nan 0.000 0.451 314 A N 2.145 125.007 122.820 0.070 0.000 2.483 314 A HA 0.798 5.118 4.320 0.000 0.000 0.238 314 A C 0.926 178.651 177.584 0.236 0.000 1.070 314 A CA 0.660 52.791 52.037 0.157 0.000 0.770 314 A CB -0.253 18.842 19.000 0.159 0.000 1.008 314 A HN 1.514 nan 8.150 nan 0.000 0.497 315 G N -0.882 107.998 108.800 0.134 0.000 2.324 315 G HA2 0.351 4.311 3.960 0.000 0.000 0.293 315 G HA3 0.351 4.311 3.960 0.000 0.000 0.293 315 G C 0.259 175.190 174.900 0.051 0.000 1.297 315 G CA -0.088 45.059 45.100 0.079 0.000 0.853 315 G HN 1.014 nan 8.290 nan 0.000 0.535 316 V N 0.488 120.418 119.914 0.028 0.000 2.453 316 V HA -0.211 3.909 4.120 0.000 0.000 0.252 316 V C 2.460 178.571 176.094 0.028 0.000 1.068 316 V CA 2.609 64.922 62.300 0.022 0.000 1.070 316 V CB -0.724 31.105 31.823 0.011 0.000 0.664 316 V HN 0.662 nan 8.190 nan 0.000 0.461 317 N N -1.201 117.519 118.700 0.034 0.000 2.409 317 N HA -0.040 4.700 4.740 0.000 0.000 0.179 317 N C 0.195 175.731 175.510 0.043 0.000 1.032 317 N CA 0.804 53.875 53.050 0.035 0.000 0.898 317 N CB 0.261 38.769 38.487 0.036 0.000 0.971 317 N HN 0.350 nan 8.380 nan 0.000 0.441 318 T N 0.683 115.270 114.554 0.055 0.000 3.135 318 T HA 0.141 4.492 4.350 0.000 0.000 0.357 318 T C -0.425 174.318 174.700 0.071 0.000 1.112 318 T CA -0.448 61.691 62.100 0.065 0.000 1.290 318 T CB 1.394 70.309 68.868 0.078 0.000 1.018 318 T HN -0.119 nan 8.240 nan 0.000 0.527 319 T N 2.591 117.179 114.554 0.058 0.000 2.906 319 T HA -0.011 4.339 4.350 0.000 0.000 0.320 319 T C 1.347 176.086 174.700 0.065 0.000 1.088 319 T CA -0.201 61.932 62.100 0.054 0.000 1.120 319 T CB 0.445 69.338 68.868 0.042 0.000 1.000 319 T HN 0.433 nan 8.240 nan 0.000 0.550 320 D N 1.721 122.156 120.400 0.059 0.000 2.203 320 D HA -0.123 4.517 4.640 0.000 0.000 0.199 320 D C 1.945 178.285 176.300 0.067 0.000 0.997 320 D CA 1.292 55.328 54.000 0.061 0.000 0.863 320 D CB -0.007 40.820 40.800 0.044 0.000 0.928 320 D HN 0.571 nan 8.370 nan 0.000 0.458 321 K N 0.586 121.021 120.400 0.058 0.000 2.032 321 K HA -0.225 4.095 4.320 0.000 0.000 0.218 321 K C 1.962 178.608 176.600 0.076 0.000 1.054 321 K CA 1.744 58.067 56.287 0.059 0.000 0.941 321 K CB -0.265 32.264 32.500 0.048 0.000 0.720 321 K HN 0.435 nan 8.250 nan 0.000 0.449 322 E N 0.033 120.283 120.200 0.083 0.000 2.479 322 E HA -0.002 4.348 4.350 0.000 0.000 0.193 322 E C 1.502 178.181 176.600 0.133 0.000 1.049 322 E CA 0.142 56.604 56.400 0.102 0.000 0.870 322 E CB 0.122 29.877 29.700 0.092 0.000 0.944 322 E HN 0.140 nan 8.360 nan 0.000 0.492 323 M N 1.108 120.796 119.600 0.147 0.000 2.557 323 M HA 0.014 4.494 4.480 0.000 0.000 0.259 323 M C 1.248 177.751 176.300 0.337 0.000 1.086 323 M CA 1.019 56.453 55.300 0.224 0.000 1.096 323 M CB -0.396 32.293 32.600 0.148 0.000 1.424 323 M HN 0.184 nan 8.290 nan 0.000 0.488 324 E N -0.576 119.768 120.200 0.240 0.000 2.489 324 E HA 0.086 4.436 4.350 0.000 0.000 0.193 324 E C -0.015 176.774 176.600 0.314 0.000 1.057 324 E CA -0.000 56.564 56.400 0.273 0.000 0.866 324 E CB 0.819 30.612 29.700 0.155 0.000 0.916 324 E HN 0.086 nan 8.360 nan 0.000 0.500 325 V N 1.764 121.771 119.914 0.154 0.000 2.525 325 V HA 0.267 4.387 4.120 0.000 0.000 0.299 325 V C -1.548 174.242 176.094 -0.506 0.000 1.034 325 V CA -0.964 61.251 62.300 -0.141 0.000 0.863 325 V CB 1.693 33.388 31.823 -0.214 0.000 0.999 325 V HN 0.013 nan 8.190 nan 0.000 0.423 326 L N 7.509 128.188 121.223 -0.907 0.000 2.264 326 L HA 0.593 4.933 4.340 0.000 0.000 0.289 326 L C -0.339 176.118 176.870 -0.687 0.000 1.044 326 L CA 0.225 54.444 54.840 -1.034 0.000 0.807 326 L CB 0.824 41.894 42.059 -1.648 0.000 1.192 326 L HN 0.637 nan 8.230 nan 0.000 0.425 327 H N 6.849 125.736 119.070 -0.304 0.000 2.517 327 H HA 0.402 4.958 4.556 0.000 0.000 0.317 327 H C -0.849 174.364 175.328 -0.192 0.000 1.080 327 H CA -0.377 55.539 56.048 -0.219 0.000 1.301 327 H CB 1.533 31.205 29.762 -0.150 0.000 1.425 327 H HN 0.530 nan 8.280 nan 0.000 0.471 328 L N 3.323 124.489 121.223 -0.095 0.000 2.324 328 L HA 0.365 4.705 4.340 0.000 0.000 0.274 328 L C 0.854 177.687 176.870 -0.062 0.000 1.012 328 L CA -0.749 54.033 54.840 -0.095 0.000 0.859 328 L CB 0.972 42.924 42.059 -0.178 0.000 1.224 328 L HN 0.576 nan 8.230 nan 0.000 0.429 329 R N 3.139 123.619 120.500 -0.033 0.000 2.267 329 R HA 0.190 4.530 4.340 0.000 0.000 0.319 329 R C 0.642 176.924 176.300 -0.031 0.000 1.067 329 R CA -0.258 55.821 56.100 -0.035 0.000 0.936 329 R CB 0.227 30.506 30.300 -0.035 0.000 1.006 329 R HN 0.865 nan 8.270 nan 0.000 0.452 330 N N 1.770 120.449 118.700 -0.036 0.000 2.536 330 N HA -0.158 4.582 4.740 0.000 0.000 0.299 330 N C 0.052 175.549 175.510 -0.022 0.000 1.309 330 N CA 0.908 53.939 53.050 -0.032 0.000 0.696 330 N CB -0.721 37.748 38.487 -0.031 0.000 0.965 330 N HN 1.050 nan 8.380 nan 0.000 0.530 331 V N 1.458 121.362 119.914 -0.017 0.000 3.489 331 V HA 0.839 4.959 4.120 0.000 0.000 0.297 331 V C 0.896 176.993 176.094 0.005 0.000 1.071 331 V CA 0.273 62.580 62.300 0.011 0.000 1.074 331 V CB 1.466 33.307 31.823 0.031 0.000 1.188 331 V HN 0.922 nan 8.190 nan 0.000 0.458 332 S N -1.218 114.510 115.700 0.046 0.000 2.596 332 S HA 0.514 4.984 4.470 0.000 0.000 0.270 332 S C 0.112 174.813 174.600 0.169 0.000 1.155 332 S CA -0.663 57.540 58.200 0.006 0.000 0.827 332 S CB 0.877 64.073 63.200 -0.007 0.000 1.130 332 S HN 0.602 nan 8.310 nan 0.000 0.467 333 F N 1.148 121.133 119.950 0.059 0.000 2.236 333 F HA -0.178 4.349 4.527 0.000 0.000 0.302 333 F C 2.399 178.250 175.800 0.085 0.000 1.073 333 F CA 1.465 59.508 58.000 0.071 0.000 1.336 333 F CB -0.171 38.864 39.000 0.057 0.000 1.040 333 F HN 0.710 nan 8.300 nan 0.000 0.507 334 E N 0.305 120.660 120.200 0.258 0.000 2.047 334 E HA -0.197 4.153 4.350 0.000 0.000 0.191 334 E C 1.497 178.206 176.600 0.182 0.000 0.987 334 E CA 1.259 57.766 56.400 0.179 0.000 0.799 334 E CB -0.219 29.555 29.700 0.123 0.000 0.752 334 E HN 0.369 nan 8.360 nan 0.000 0.449 335 D N 1.151 121.669 120.400 0.197 0.000 2.351 335 D HA -0.049 4.591 4.640 0.000 0.000 0.216 335 D C 0.613 177.115 176.300 0.336 0.000 0.968 335 D CA 0.546 54.697 54.000 0.253 0.000 0.899 335 D CB -0.223 40.699 40.800 0.203 0.000 0.907 335 D HN 0.107 nan 8.370 nan 0.000 0.514 336 A N 0.301 123.295 122.820 0.291 0.000 2.492 336 A HA 0.476 4.796 4.320 0.000 0.000 0.236 336 A C 1.068 178.824 177.584 0.286 0.000 1.078 336 A CA 0.800 53.028 52.037 0.318 0.000 0.773 336 A CB 0.266 19.427 19.000 0.268 0.000 1.023 336 A HN 0.341 nan 8.150 nan 0.000 0.504 337 G N -0.512 108.471 108.800 0.305 0.000 2.353 337 G HA2 0.257 4.217 3.960 0.000 0.000 0.424 337 G HA3 0.257 4.217 3.960 0.000 0.000 0.424 337 G C -0.753 173.867 174.900 -0.467 0.000 1.320 337 G CA -0.190 44.925 45.100 0.024 0.000 0.995 337 G HN 1.039 nan 8.290 nan 0.000 0.580 338 E N -0.274 119.372 120.200 -0.925 0.000 2.229 338 E HA 0.568 4.918 4.350 0.000 0.000 0.283 338 E C -1.035 175.218 176.600 -0.579 0.000 1.030 338 E CA -0.517 55.271 56.400 -1.020 0.000 0.836 338 E CB 0.487 29.412 29.700 -1.293 0.000 1.068 338 E HN 0.391 nan 8.360 nan 0.000 0.401 339 Y N 2.107 122.176 120.300 -0.385 0.000 2.377 339 Y HA 0.345 4.895 4.550 0.000 0.000 0.339 339 Y C 0.091 175.870 175.900 -0.201 0.000 1.011 339 Y CA -0.572 57.347 58.100 -0.303 0.000 1.093 339 Y CB 2.369 40.551 38.460 -0.465 0.000 1.201 339 Y HN 0.352 nan 8.280 nan 0.000 0.455 340 T N 1.886 116.423 114.554 -0.028 0.000 2.876 340 T HA 0.325 4.675 4.350 0.000 0.000 0.289 340 T C -1.353 173.267 174.700 -0.134 0.000 1.014 340 T CA -0.607 61.474 62.100 -0.032 0.000 0.986 340 T CB 1.247 70.079 68.868 -0.060 0.000 1.021 340 T HN 0.744 nan 8.240 nan 0.000 0.458 341 c N 5.672 124.079 118.600 -0.323 0.000 2.281 341 c HA 0.707 5.277 4.570 0.000 0.000 0.323 341 c C -0.596 173.230 174.090 -0.440 0.000 1.270 341 c CA -0.750 55.093 56.329 -0.809 0.000 1.559 341 c CB -1.787 40.045 42.510 -1.129 0.000 2.239 341 c HN 0.774 nan 8.230 nan 0.000 0.488 342 L N 5.810 126.783 121.223 -0.417 0.000 2.325 342 L HA 0.829 5.169 4.340 0.000 0.000 0.278 342 L C 0.250 176.960 176.870 -0.267 0.000 1.023 342 L CA -0.317 54.382 54.840 -0.235 0.000 0.811 342 L CB 1.497 43.444 42.059 -0.187 0.000 1.249 342 L HN 0.810 nan 8.230 nan 0.000 0.431 343 A N 1.683 124.401 122.820 -0.170 0.000 2.459 343 A HA 0.871 5.191 4.320 0.000 0.000 0.296 343 A C -0.497 177.046 177.584 -0.067 0.000 1.039 343 A CA -0.265 51.686 52.037 -0.143 0.000 0.698 343 A CB 1.945 20.852 19.000 -0.154 0.000 1.261 343 A HN 0.817 nan 8.150 nan 0.000 0.405 344 G N 1.120 109.900 108.800 -0.033 0.000 2.704 344 G HA2 0.627 4.587 3.960 0.000 0.000 0.293 344 G HA3 0.627 4.587 3.960 0.000 0.000 0.293 344 G C -1.118 173.792 174.900 0.017 0.000 1.421 344 G CA -0.446 44.655 45.100 0.001 0.000 0.870 344 G HN 1.188 nan 8.290 nan 0.000 0.492 345 N N -2.123 116.581 118.700 0.007 0.000 3.283 345 N HA 0.455 5.195 4.740 0.000 0.000 0.338 345 N C 1.232 176.741 175.510 -0.002 0.000 1.517 345 N CA -0.030 53.018 53.050 -0.004 0.000 0.733 345 N CB 0.755 39.225 38.487 -0.028 0.000 1.797 345 N HN 0.410 nan 8.380 nan 0.000 0.637 346 S N -0.932 114.761 115.700 -0.013 0.000 2.447 346 S HA 0.012 4.482 4.470 0.000 0.000 0.233 346 S C 1.521 176.119 174.600 -0.003 0.000 1.006 346 S CA 0.447 58.641 58.200 -0.010 0.000 0.957 346 S CB -0.833 62.357 63.200 -0.018 0.000 0.773 346 S HN 0.527 nan 8.310 nan 0.000 0.507 347 I N 1.384 121.953 120.570 -0.002 0.000 2.277 347 I HA 0.224 4.394 4.170 0.000 0.000 0.243 347 I C 1.583 177.713 176.117 0.022 0.000 1.094 347 I CA 0.866 62.172 61.300 0.010 0.000 1.393 347 I CB -0.475 37.533 38.000 0.015 0.000 1.078 347 I HN 0.528 nan 8.210 nan 0.000 0.417 348 G N -0.215 108.600 108.800 0.025 0.000 2.561 348 G HA2 0.526 4.486 3.960 0.000 0.000 0.310 348 G HA3 0.526 4.486 3.960 0.000 0.000 0.310 348 G C -2.222 172.696 174.900 0.029 0.000 1.292 348 G CA -0.444 44.674 45.100 0.030 0.000 0.811 348 G HN -0.085 nan 8.290 nan 0.000 0.482 349 L N -0.182 121.063 121.223 0.037 0.000 2.370 349 L HA 0.906 5.246 4.340 0.000 0.000 0.266 349 L C -0.238 176.672 176.870 0.066 0.000 1.002 349 L CA -0.353 54.512 54.840 0.041 0.000 0.818 349 L CB 2.226 44.308 42.059 0.038 0.000 1.325 349 L HN 0.647 nan 8.230 nan 0.000 0.418 350 S N 1.911 117.644 115.700 0.054 0.000 2.627 350 S HA 0.880 5.350 4.470 0.000 0.000 0.283 350 S C -1.795 172.846 174.600 0.069 0.000 1.127 350 S CA -0.522 57.696 58.200 0.030 0.000 0.863 350 S CB 1.772 64.938 63.200 -0.058 0.000 1.121 350 S HN 0.899 nan 8.310 nan 0.000 0.479 351 H N 0.007 119.039 119.070 -0.062 0.000 3.114 351 H HA 0.383 4.939 4.556 0.000 0.000 0.325 351 H C -2.017 173.366 175.328 0.092 0.000 1.206 351 H CA -0.528 55.475 56.048 -0.075 0.000 1.316 351 H CB 0.245 29.970 29.762 -0.062 0.000 1.981 351 H HN 0.736 nan 8.280 nan 0.000 0.527 352 H N 1.404 120.408 119.070 -0.109 0.000 2.622 352 H HA 0.564 5.120 4.556 0.000 0.000 0.363 352 H C -0.532 174.790 175.328 -0.010 0.000 1.151 352 H CA -0.972 55.023 56.048 -0.089 0.000 1.184 352 H CB 2.265 31.986 29.762 -0.068 0.000 1.643 352 H HN 0.590 nan 8.280 nan 0.000 0.531 353 S N 0.915 116.696 115.700 0.134 0.000 2.607 353 S HA 0.798 5.268 4.470 0.000 0.000 0.303 353 S C -0.796 173.842 174.600 0.063 0.000 1.086 353 S CA -0.773 57.482 58.200 0.091 0.000 0.995 353 S CB 2.102 65.367 63.200 0.108 0.000 1.084 353 S HN 0.759 nan 8.310 nan 0.000 0.507 354 A N 1.164 123.981 122.820 -0.004 0.000 2.556 354 A HA 0.758 5.078 4.320 0.000 0.000 0.294 354 A C -2.139 175.462 177.584 0.028 0.000 1.091 354 A CA -0.632 51.433 52.037 0.047 0.000 0.704 354 A CB 1.194 20.184 19.000 -0.018 0.000 1.300 354 A HN 0.751 nan 8.150 nan 0.000 0.406 355 W N 1.993 123.378 121.300 0.142 0.000 2.475 355 W HA 0.507 5.167 4.660 0.000 0.000 0.317 355 W C -1.370 175.326 176.519 0.294 0.000 1.046 355 W CA -0.624 56.835 57.345 0.190 0.000 1.215 355 W CB 1.669 31.204 29.460 0.126 0.000 1.335 355 W HN 0.655 nan 8.180 nan 0.000 0.471 356 L N 5.696 127.246 121.223 0.544 0.000 2.255 356 L HA 0.359 4.699 4.340 0.000 0.000 0.289 356 L C -0.106 177.054 176.870 0.483 0.000 1.046 356 L CA 0.261 55.422 54.840 0.535 0.000 0.816 356 L CB 1.052 43.428 42.059 0.528 0.000 1.197 356 L HN 0.206 nan 8.230 nan 0.000 0.427 357 T N 4.181 118.947 114.554 0.352 0.000 2.758 357 T HA 0.424 4.774 4.350 0.000 0.000 0.285 357 T C -0.181 174.633 174.700 0.189 0.000 0.981 357 T CA -0.337 61.912 62.100 0.249 0.000 0.965 357 T CB 1.632 70.597 68.868 0.161 0.000 0.927 357 T HN 0.256 nan 8.240 nan 0.000 0.448 358 V N 5.374 125.403 119.914 0.191 0.000 2.547 358 V HA 0.645 4.765 4.120 0.000 0.000 0.299 358 V C -0.114 176.113 176.094 0.222 0.000 1.040 358 V CA -0.712 61.725 62.300 0.228 0.000 0.913 358 V CB 1.428 33.459 31.823 0.346 0.000 0.992 358 V HN 0.729 nan 8.190 nan 0.000 0.449 359 L N 0.000 121.381 121.223 0.263 0.000 2.949 359 L HA 0.000 4.340 4.340 0.000 0.000 0.249 359 L CA 0.000 54.996 54.840 0.260 0.000 0.813 359 L CB 0.000 42.132 42.059 0.121 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502