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 3ne8_1_A DATA FIRST_RESID 178 DATA SEQUENCE ASFRVVLDPG HGGIDGGARG VTGILEKDVT LAFARALRDE LQKGSHTIVA DATA SEQUENCE LTRDSDIFLR LSERVKKAQE FDADLFISIH ADTIDVHSLR GATVYTISDE DATA SEQUENCE ASDAIAKSLA ESENKVDLLD GLPKEXXXXX XDILLDLTRR ETHAFSINFA DATA SEQUENCE NNVVSNLSKS HINLINNPHR YADFQVLKAP DVPSVLIEIG YLSNKEDEKL DATA SEQUENCE LNNPQWRKQX AASIAYSIRQ FAEYRQKIXQ PL 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 178 A HA 0.000 nan 4.320 nan 0.000 0.244 178 A C 0.000 177.601 177.584 0.029 0.000 1.274 178 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 178 A CB 0.000 18.978 19.000 -0.036 0.000 0.831 179 S N 1.127 116.871 115.700 0.074 0.000 2.481 179 S HA 0.473 4.943 4.470 0.000 0.000 0.276 179 S C -0.320 174.353 174.600 0.123 0.000 1.247 179 S CA 0.021 58.299 58.200 0.131 0.000 1.053 179 S CB -0.139 63.117 63.200 0.093 0.000 0.925 179 S HN 0.660 nan 8.310 nan 0.000 0.491 180 F N 4.154 124.113 119.950 0.015 0.000 2.443 180 F HA 0.305 4.832 4.527 0.000 0.000 0.353 180 F C 0.724 176.545 175.800 0.034 0.000 1.101 180 F CA -0.488 57.507 58.000 -0.007 0.000 1.226 180 F CB 0.516 39.511 39.000 -0.008 0.000 1.140 180 F HN 0.439 nan 8.300 nan 0.000 0.557 181 R N 5.003 125.231 120.500 -0.452 0.000 2.295 181 R HA 0.612 4.952 4.340 0.000 0.000 0.324 181 R C -1.517 174.697 176.300 -0.143 0.000 0.968 181 R CA -0.855 55.154 56.100 -0.151 0.000 0.837 181 R CB 1.693 31.887 30.300 -0.178 0.000 1.133 181 R HN 0.408 nan 8.270 nan 0.000 0.450 182 V N 3.810 123.775 119.914 0.084 0.000 2.540 182 V HA 0.375 4.495 4.120 0.000 0.000 0.302 182 V C -0.315 175.785 176.094 0.010 0.000 1.035 182 V CA -0.887 61.438 62.300 0.042 0.000 0.873 182 V CB 2.244 34.114 31.823 0.077 0.000 0.992 182 V HN 0.435 nan 8.190 nan 0.000 0.428 183 V N 6.059 125.978 119.914 0.009 0.000 2.417 183 V HA 0.502 4.622 4.120 0.000 0.000 0.291 183 V C -0.264 175.770 176.094 -0.100 0.000 1.024 183 V CA -0.474 61.795 62.300 -0.052 0.000 0.861 183 V CB 1.693 33.574 31.823 0.097 0.000 0.985 183 V HN 0.634 nan 8.190 nan 0.000 0.436 184 L N 3.886 125.020 121.223 -0.148 0.000 2.295 184 L HA 0.585 4.925 4.340 0.000 0.000 0.285 184 L C -0.594 176.160 176.870 -0.192 0.000 1.035 184 L CA -0.455 54.269 54.840 -0.193 0.000 0.806 184 L CB 1.689 43.682 42.059 -0.110 0.000 1.214 184 L HN 0.600 nan 8.230 nan 0.000 0.426 185 D N 4.620 124.842 120.400 -0.297 0.000 2.461 185 D HA 0.328 4.968 4.640 0.000 0.000 0.240 185 D C -2.551 173.645 176.300 -0.173 0.000 1.094 185 D CA -1.857 52.029 54.000 -0.190 0.000 0.868 185 D CB 1.551 42.227 40.800 -0.207 0.000 1.062 185 D HN 0.092 nan 8.370 nan 0.000 0.530 186 P HA 0.236 nan 4.420 nan 0.000 0.275 186 P C 0.449 177.622 177.300 -0.212 0.000 1.276 186 P CA -0.363 62.657 63.100 -0.134 0.000 0.782 186 P CB 1.041 32.703 31.700 -0.064 0.000 0.851 187 G N 4.072 112.618 108.800 -0.423 0.000 2.474 187 G HA2 0.095 4.055 3.960 0.000 0.000 0.233 187 G HA3 0.095 4.055 3.960 0.000 0.000 0.233 187 G C -0.077 174.636 174.900 -0.313 0.000 1.278 187 G CA 0.250 44.950 45.100 -0.666 0.000 0.861 187 G HN 0.650 nan 8.290 nan 0.000 0.567 188 H N -0.287 118.725 119.070 -0.097 0.000 1.452 188 H HA -0.115 4.441 4.556 0.000 0.000 0.090 188 H C 0.687 175.996 175.328 -0.032 0.000 1.290 188 H CA 1.291 57.323 56.048 -0.028 0.000 1.901 188 H CB -1.237 28.538 29.762 0.022 0.000 2.257 188 H HN 2.303 nan 8.280 nan 0.000 0.961 189 G N -1.239 107.669 108.800 0.180 0.000 2.379 189 G HA2 0.465 4.426 3.960 0.000 0.000 0.609 189 G HA3 0.465 4.426 3.960 0.000 0.000 0.609 189 G C 0.331 175.360 174.900 0.215 0.000 1.484 189 G CA 0.826 46.003 45.100 0.129 0.000 0.921 189 G HN 1.805 nan 8.290 nan 0.000 0.658 190 G N 0.394 109.293 108.800 0.165 0.000 2.591 190 G HA2 -0.076 3.885 3.960 0.000 0.000 0.298 190 G HA3 -0.076 3.885 3.960 0.000 0.000 0.298 190 G C 1.459 176.452 174.900 0.155 0.000 1.195 190 G CA 1.203 46.405 45.100 0.169 0.000 0.989 190 G HN 2.172 nan 8.290 nan 0.000 0.551 191 I N 1.899 122.550 120.570 0.135 0.000 2.530 191 I HA 0.085 4.255 4.170 0.000 0.000 0.257 191 I C 1.040 177.224 176.117 0.112 0.000 1.179 191 I CA 1.698 63.029 61.300 0.052 0.000 1.440 191 I CB -0.257 37.686 38.000 -0.094 0.000 1.087 191 I HN 0.457 nan 8.210 nan 0.000 0.440 192 D N -0.119 120.441 120.400 0.268 0.000 2.441 192 D HA 0.250 4.890 4.640 0.000 0.000 0.221 192 D C 1.336 177.749 176.300 0.189 0.000 1.156 192 D CA 0.202 54.371 54.000 0.282 0.000 0.896 192 D CB 0.704 41.804 40.800 0.500 0.000 1.028 192 D HN 0.235 nan 8.370 nan 0.000 0.509 193 G N 2.520 111.373 108.800 0.088 0.000 2.572 193 G HA2 0.304 4.264 3.960 0.000 0.000 0.216 193 G HA3 0.304 4.264 3.960 0.000 0.000 0.216 193 G C 0.989 175.851 174.900 -0.063 0.000 1.133 193 G CA 0.370 45.490 45.100 0.033 0.000 0.791 193 G HN 0.920 nan 8.290 nan 0.000 0.538 194 G N -0.235 108.450 108.800 -0.191 0.000 2.601 194 G HA2 0.215 4.175 3.960 0.000 0.000 0.252 194 G HA3 0.215 4.175 3.960 0.000 0.000 0.252 194 G C 0.518 175.279 174.900 -0.231 0.000 1.294 194 G CA 0.048 44.827 45.100 -0.534 0.000 0.912 194 G HN 1.409 nan 8.290 nan 0.000 0.574 195 A N -0.067 122.636 122.820 -0.194 0.000 2.425 195 A HA 0.614 4.934 4.320 0.000 0.000 0.242 195 A C 0.888 178.447 177.584 -0.041 0.000 1.077 195 A CA 1.298 53.295 52.037 -0.067 0.000 0.781 195 A CB 0.367 19.358 19.000 -0.015 0.000 1.020 195 A HN 1.212 nan 8.150 nan 0.000 0.494 196 R N 1.159 121.650 120.500 -0.016 0.000 2.480 196 R HA 0.489 4.829 4.340 0.000 0.000 0.306 196 R C 0.292 176.592 176.300 -0.000 0.000 0.958 196 R CA -0.068 56.027 56.100 -0.008 0.000 0.861 196 R CB 1.353 31.648 30.300 -0.007 0.000 1.171 196 R HN 0.952 nan 8.270 nan 0.000 0.445 197 G N 1.126 109.927 108.800 0.001 0.000 2.599 197 G HA2 0.067 4.027 3.960 0.000 0.000 0.264 197 G HA3 0.067 4.027 3.960 0.000 0.000 0.264 197 G C 0.677 175.575 174.900 -0.003 0.000 1.200 197 G CA -0.586 44.514 45.100 0.001 0.000 0.896 197 G HN 0.474 nan 8.290 nan 0.000 0.536 198 V N 0.262 120.173 119.914 -0.006 0.000 2.594 198 V HA -0.125 3.995 4.120 0.000 0.000 0.253 198 V C 2.882 178.972 176.094 -0.008 0.000 1.069 198 V CA 2.773 65.067 62.300 -0.010 0.000 1.082 198 V CB -0.606 31.208 31.823 -0.015 0.000 0.680 198 V HN 0.945 nan 8.190 nan 0.000 0.469 199 T N -3.214 111.336 114.554 -0.007 0.000 3.148 199 T HA 0.286 4.636 4.350 0.000 0.000 0.253 199 T C 1.541 176.240 174.700 -0.001 0.000 1.134 199 T CA 0.946 63.043 62.100 -0.005 0.000 1.051 199 T CB 0.419 69.284 68.868 -0.004 0.000 0.959 199 T HN 1.172 nan 8.240 nan 0.000 0.525 200 G N 1.172 109.971 108.800 -0.001 0.000 2.194 200 G HA2 -0.225 3.735 3.960 0.000 0.000 0.236 200 G HA3 -0.225 3.735 3.960 0.000 0.000 0.236 200 G C 0.069 174.972 174.900 0.003 0.000 0.987 200 G CA -0.085 45.015 45.100 0.001 0.000 0.635 200 G HN 0.747 nan 8.290 nan 0.000 0.520 201 I N 1.756 122.329 120.570 0.004 0.000 2.710 201 I HA 0.383 4.553 4.170 0.000 0.000 0.286 201 I C 0.505 176.626 176.117 0.006 0.000 1.181 201 I CA -0.148 61.157 61.300 0.008 0.000 1.430 201 I CB 0.258 38.264 38.000 0.011 0.000 1.367 201 I HN 0.150 nan 8.210 nan 0.000 0.577 202 L N 7.537 128.765 121.223 0.009 0.000 2.317 202 L HA 0.272 4.612 4.340 0.000 0.000 0.281 202 L C 1.206 178.077 176.870 0.002 0.000 1.024 202 L CA -0.405 54.436 54.840 0.001 0.000 0.810 202 L CB 1.671 43.734 42.059 0.007 0.000 1.240 202 L HN 0.685 nan 8.230 nan 0.000 0.427 203 E N 2.821 123.009 120.200 -0.020 0.000 2.097 203 E HA -0.284 4.066 4.350 0.000 0.000 0.196 203 E C 1.738 178.350 176.600 0.020 0.000 1.000 203 E CA 2.306 58.697 56.400 -0.015 0.000 0.804 203 E CB 0.203 29.859 29.700 -0.074 0.000 0.740 203 E HN 0.693 nan 8.360 nan 0.000 0.454 204 K N -0.083 120.335 120.400 0.029 0.000 2.209 204 K HA -0.169 4.152 4.320 0.000 0.000 0.204 204 K C 1.424 178.052 176.600 0.046 0.000 1.048 204 K CA 1.798 58.128 56.287 0.071 0.000 0.940 204 K CB 0.036 32.593 32.500 0.095 0.000 0.729 204 K HN 0.080 nan 8.250 nan 0.000 0.451 205 D N 0.971 121.394 120.400 0.038 0.000 2.183 205 D HA -0.054 4.586 4.640 0.000 0.000 0.205 205 D C 2.143 178.472 176.300 0.049 0.000 0.962 205 D CA 0.853 54.877 54.000 0.039 0.000 0.849 205 D CB -0.054 40.766 40.800 0.034 0.000 0.978 205 D HN 0.070 nan 8.370 nan 0.000 0.488 206 V N 1.717 121.661 119.914 0.050 0.000 2.343 206 V HA -0.233 3.887 4.120 0.000 0.000 0.247 206 V C 2.815 178.965 176.094 0.093 0.000 1.051 206 V CA 2.284 64.628 62.300 0.074 0.000 1.036 206 V CB -0.999 30.858 31.823 0.057 0.000 0.654 206 V HN 0.367 nan 8.190 nan 0.000 0.451 207 T N -1.214 113.369 114.554 0.048 0.000 2.821 207 T HA -0.171 4.179 4.350 0.000 0.000 0.267 207 T C 1.900 176.638 174.700 0.064 0.000 1.046 207 T CA 1.588 63.706 62.100 0.030 0.000 1.139 207 T CB -0.432 68.393 68.868 -0.072 0.000 0.871 207 T HN 0.271 nan 8.240 nan 0.000 0.454 208 L N 1.898 123.145 121.223 0.040 0.000 2.046 208 L HA 0.267 4.607 4.340 0.000 0.000 0.208 208 L C 2.865 179.761 176.870 0.043 0.000 1.077 208 L CA 1.783 56.640 54.840 0.029 0.000 0.747 208 L CB -1.291 40.779 42.059 0.019 0.000 0.896 208 L HN 0.360 nan 8.230 nan 0.000 0.432 209 A N -1.132 121.727 122.820 0.065 0.000 1.902 209 A HA -0.255 4.065 4.320 0.000 0.000 0.217 209 A C 2.285 179.909 177.584 0.066 0.000 1.181 209 A CA 1.831 53.904 52.037 0.059 0.000 0.623 209 A CB -1.158 17.888 19.000 0.076 0.000 0.818 209 A HN 0.527 nan 8.150 nan 0.000 0.443 210 F N 0.818 120.764 119.950 -0.007 0.000 2.134 210 F HA -0.043 4.484 4.527 0.000 0.000 0.299 210 F C 2.559 178.338 175.800 -0.036 0.000 1.097 210 F CA 1.202 59.193 58.000 -0.016 0.000 1.264 210 F CB -0.325 38.669 39.000 -0.010 0.000 1.001 210 F HN 0.253 nan 8.300 nan 0.000 0.479 211 A N 0.544 123.431 122.820 0.112 0.000 1.908 211 A HA -0.222 4.099 4.320 0.000 0.000 0.218 211 A C 2.283 179.816 177.584 -0.085 0.000 1.181 211 A CA 1.892 53.934 52.037 0.010 0.000 0.627 211 A CB -0.740 18.266 19.000 0.009 0.000 0.818 211 A HN 0.456 nan 8.150 nan 0.000 0.445 212 R N -0.609 119.848 120.500 -0.071 0.000 2.096 212 R HA -0.054 4.286 4.340 0.000 0.000 0.235 212 R C 2.462 178.687 176.300 -0.126 0.000 1.127 212 R CA 1.183 57.236 56.100 -0.079 0.000 0.968 212 R CB -0.443 29.829 30.300 -0.047 0.000 0.861 212 R HN 0.521 nan 8.270 nan 0.000 0.440 213 A N 1.091 123.793 122.820 -0.196 0.000 1.898 213 A HA -0.140 4.180 4.320 0.000 0.000 0.216 213 A C 2.048 179.455 177.584 -0.294 0.000 1.181 213 A CA 0.995 52.880 52.037 -0.254 0.000 0.620 213 A CB -0.409 18.386 19.000 -0.343 0.000 0.819 213 A HN 0.228 nan 8.150 nan 0.000 0.442 214 L N 0.070 121.060 121.223 -0.389 0.000 2.056 214 L HA -0.089 4.251 4.340 0.000 0.000 0.207 214 L C 2.417 179.206 176.870 -0.135 0.000 1.078 214 L CA 2.334 57.006 54.840 -0.280 0.000 0.749 214 L CB -0.706 41.196 42.059 -0.262 0.000 0.901 214 L HN 0.495 nan 8.230 nan 0.000 0.433 215 R N -0.483 119.949 120.500 -0.113 0.000 2.083 215 R HA -0.253 4.087 4.340 0.000 0.000 0.237 215 R C 2.099 178.363 176.300 -0.059 0.000 1.137 215 R CA 2.197 58.256 56.100 -0.068 0.000 0.951 215 R CB -0.585 29.677 30.300 -0.064 0.000 0.851 215 R HN 0.539 nan 8.270 nan 0.000 0.434 216 D N -0.052 120.302 120.400 -0.076 0.000 2.097 216 D HA -0.178 4.462 4.640 0.000 0.000 0.195 216 D C 1.712 177.979 176.300 -0.055 0.000 0.989 216 D CA 1.397 55.360 54.000 -0.062 0.000 0.827 216 D CB 0.047 40.805 40.800 -0.070 0.000 0.966 216 D HN 0.244 nan 8.370 nan 0.000 0.456 217 E N 0.020 120.176 120.200 -0.074 0.000 2.077 217 E HA -0.135 4.215 4.350 0.000 0.000 0.193 217 E C 2.460 179.047 176.600 -0.020 0.000 0.989 217 E CA 0.502 56.870 56.400 -0.054 0.000 0.800 217 E CB -0.371 29.284 29.700 -0.075 0.000 0.746 217 E HN 0.440 nan 8.360 nan 0.000 0.452 218 L N 0.608 121.822 121.223 -0.014 0.000 2.083 218 L HA -0.191 4.149 4.340 0.000 0.000 0.209 218 L C 2.455 179.334 176.870 0.014 0.000 1.083 218 L CA 1.120 55.971 54.840 0.017 0.000 0.752 218 L CB -0.278 41.800 42.059 0.031 0.000 0.899 218 L HN 0.097 nan 8.230 nan 0.000 0.433 219 Q N -0.426 119.373 119.800 -0.002 0.000 2.435 219 Q HA -0.121 4.219 4.340 0.000 0.000 0.207 219 Q C 1.925 177.917 176.000 -0.013 0.000 0.956 219 Q CA 0.634 56.434 55.803 -0.005 0.000 0.917 219 Q CB 0.175 28.907 28.738 -0.009 0.000 0.997 219 Q HN 0.434 nan 8.270 nan 0.000 0.497 220 K N 0.114 120.506 120.400 -0.014 0.000 2.228 220 K HA 0.002 4.323 4.320 0.000 0.000 0.202 220 K C 1.077 177.670 176.600 -0.012 0.000 1.051 220 K CA 0.595 56.873 56.287 -0.015 0.000 0.960 220 K CB 0.128 32.619 32.500 -0.015 0.000 0.743 220 K HN 0.125 nan 8.250 nan 0.000 0.458 221 G N 0.673 109.472 108.800 -0.002 0.000 2.563 221 G HA2 0.176 4.136 3.960 0.000 0.000 0.283 221 G HA3 0.176 4.136 3.960 0.000 0.000 0.283 221 G C -0.430 174.451 174.900 -0.031 0.000 1.309 221 G CA -0.553 44.550 45.100 0.003 0.000 1.022 221 G HN 0.212 nan 8.290 nan 0.000 0.501 222 S N -2.746 112.928 115.700 -0.044 0.000 2.608 222 S HA 0.433 4.903 4.470 0.000 0.000 0.291 222 S C -0.048 174.501 174.600 -0.085 0.000 1.146 222 S CA -0.304 57.776 58.200 -0.200 0.000 1.043 222 S CB 1.012 64.005 63.200 -0.345 0.000 1.037 222 S HN 0.902 nan 8.310 nan 0.000 0.520 223 H N -1.412 117.679 119.070 0.034 0.000 2.899 223 H HA -0.119 4.437 4.556 0.000 0.000 0.282 223 H C -0.562 174.818 175.328 0.088 0.000 1.198 223 H CA 1.006 57.083 56.048 0.047 0.000 1.140 223 H CB -2.365 27.416 29.762 0.032 0.000 1.317 223 H HN 0.707 nan 8.280 nan 0.000 0.375 224 T N 1.135 115.782 114.554 0.154 0.000 2.812 224 T HA 0.590 4.940 4.350 0.000 0.000 0.282 224 T C 0.469 175.249 174.700 0.133 0.000 0.990 224 T CA -0.693 61.515 62.100 0.180 0.000 0.960 224 T CB 1.664 70.632 68.868 0.167 0.000 0.948 224 T HN 0.169 nan 8.240 nan 0.000 0.438 225 I N 3.217 123.877 120.570 0.150 0.000 2.354 225 I HA 0.524 4.695 4.170 0.000 0.000 0.292 225 I C -0.483 175.761 176.117 0.212 0.000 0.989 225 I CA -0.994 60.403 61.300 0.161 0.000 1.188 225 I CB 1.608 39.699 38.000 0.151 0.000 1.342 225 I HN 0.252 nan 8.210 nan 0.000 0.457 226 V N 5.222 125.220 119.914 0.142 0.000 2.604 226 V HA 0.824 4.945 4.120 0.000 0.000 0.305 226 V C -0.027 175.998 176.094 -0.116 0.000 1.043 226 V CA -0.507 61.810 62.300 0.028 0.000 0.888 226 V CB 1.715 33.538 31.823 -0.001 0.000 0.995 226 V HN 0.855 nan 8.190 nan 0.000 0.429 227 A N 4.060 126.652 122.820 -0.380 0.000 2.454 227 A HA 0.953 5.273 4.320 0.000 0.000 0.302 227 A C -1.588 175.803 177.584 -0.321 0.000 1.079 227 A CA -0.574 51.164 52.037 -0.498 0.000 0.731 227 A CB 1.571 19.884 19.000 -1.145 0.000 1.299 227 A HN 0.627 nan 8.150 nan 0.000 0.413 228 L N 0.842 121.937 121.223 -0.214 0.000 2.325 228 L HA 0.486 4.826 4.340 0.000 0.000 0.278 228 L C 1.960 178.764 176.870 -0.109 0.000 1.023 228 L CA 0.469 55.228 54.840 -0.136 0.000 0.811 228 L CB 1.677 43.681 42.059 -0.091 0.000 1.249 228 L HN 0.993 nan 8.230 nan 0.000 0.431 229 T N -0.534 113.985 114.554 -0.058 0.000 2.788 229 T HA -0.087 4.263 4.350 0.000 0.000 0.268 229 T C 0.628 175.309 174.700 -0.031 0.000 1.044 229 T CA 0.817 62.905 62.100 -0.020 0.000 1.139 229 T CB -0.209 68.682 68.868 0.039 0.000 0.867 229 T HN 0.602 nan 8.240 nan 0.000 0.454 230 R N -0.236 120.242 120.500 -0.037 0.000 2.673 230 R HA 0.620 4.960 4.340 0.000 0.000 0.281 230 R C -1.804 174.478 176.300 -0.030 0.000 0.991 230 R CA -0.741 55.342 56.100 -0.028 0.000 0.896 230 R CB 1.415 31.702 30.300 -0.022 0.000 1.201 230 R HN -0.094 nan 8.270 nan 0.000 0.457 231 D N 1.432 121.820 120.400 -0.021 0.000 2.804 231 D HA 0.207 4.847 4.640 0.000 0.000 0.308 231 D C -1.171 175.126 176.300 -0.006 0.000 1.371 231 D CA 0.054 54.042 54.000 -0.019 0.000 0.823 231 D CB 0.535 41.320 40.800 -0.025 0.000 1.126 231 D HN 0.691 nan 8.370 nan 0.000 0.467 232 S N -1.337 114.364 115.700 0.001 0.000 2.655 232 S HA 0.276 4.746 4.470 0.000 0.000 0.266 232 S C -1.144 173.468 174.600 0.020 0.000 1.149 232 S CA -1.036 57.171 58.200 0.011 0.000 0.818 232 S CB 1.201 64.410 63.200 0.014 0.000 1.130 232 S HN -0.132 nan 8.310 nan 0.000 0.476 233 D N 1.167 121.585 120.400 0.030 0.000 2.517 233 D HA 0.496 5.136 4.640 0.000 0.000 0.220 233 D C -0.011 176.325 176.300 0.060 0.000 1.158 233 D CA -0.349 53.678 54.000 0.044 0.000 0.992 233 D CB -0.782 40.043 40.800 0.043 0.000 1.058 233 D HN 0.648 nan 8.370 nan 0.000 0.516 234 I N -1.324 119.286 120.570 0.067 0.000 2.934 234 I HA 0.568 4.738 4.170 0.000 0.000 0.306 234 I C -0.873 175.324 176.117 0.134 0.000 1.110 234 I CA -1.508 59.851 61.300 0.098 0.000 1.019 234 I CB 1.862 39.905 38.000 0.072 0.000 1.227 234 I HN -0.046 nan 8.210 nan 0.000 0.434 235 F N 4.999 124.967 119.950 0.029 0.000 2.410 235 F HA 0.714 5.241 4.527 0.000 0.000 0.348 235 F C -1.185 174.633 175.800 0.030 0.000 1.106 235 F CA -0.281 57.740 58.000 0.036 0.000 1.163 235 F CB 0.920 39.943 39.000 0.039 0.000 1.129 235 F HN 0.337 nan 8.300 nan 0.000 0.516 236 L N 6.847 127.707 121.223 -0.605 0.000 2.410 236 L HA 0.482 4.823 4.340 0.000 0.000 0.270 236 L C -0.176 176.314 176.870 -0.633 0.000 0.983 236 L CA -1.075 53.519 54.840 -0.410 0.000 0.822 236 L CB 1.983 43.923 42.059 -0.197 0.000 1.285 236 L HN 0.584 nan 8.230 nan 0.000 0.409 237 R N 2.103 122.413 120.500 -0.317 0.000 2.734 237 R HA 0.140 4.480 4.340 0.000 0.000 0.266 237 R C 1.068 177.293 176.300 -0.125 0.000 1.044 237 R CA -0.200 55.798 56.100 -0.169 0.000 1.128 237 R CB 0.773 31.084 30.300 0.019 0.000 1.010 237 R HN 0.642 nan 8.270 nan 0.000 0.461 238 L N 1.243 122.422 121.223 -0.073 0.000 2.042 238 L HA -0.251 4.090 4.340 0.000 0.000 0.210 238 L C 2.568 179.424 176.870 -0.023 0.000 1.076 238 L CA 1.891 56.715 54.840 -0.028 0.000 0.749 238 L CB -0.628 41.439 42.059 0.013 0.000 0.893 238 L HN 0.752 nan 8.230 nan 0.000 0.432 239 S N -0.640 115.049 115.700 -0.019 0.000 2.399 239 S HA -0.228 4.242 4.470 0.000 0.000 0.231 239 S C 1.808 176.385 174.600 -0.039 0.000 1.022 239 S CA 1.333 59.517 58.200 -0.026 0.000 0.983 239 S CB -0.243 62.952 63.200 -0.008 0.000 0.803 239 S HN 0.377 nan 8.310 nan 0.000 0.480 240 E N 1.609 121.789 120.200 -0.033 0.000 2.152 240 E HA 0.005 4.355 4.350 0.000 0.000 0.192 240 E C 2.235 178.812 176.600 -0.039 0.000 0.983 240 E CA 0.937 57.318 56.400 -0.031 0.000 0.818 240 E CB -0.156 29.531 29.700 -0.022 0.000 0.758 240 E HN 0.625 nan 8.360 nan 0.000 0.467 241 R N -0.515 119.963 120.500 -0.037 0.000 2.081 241 R HA -0.073 4.267 4.340 0.000 0.000 0.235 241 R C 2.367 178.589 176.300 -0.130 0.000 1.131 241 R CA 1.411 57.513 56.100 0.004 0.000 0.960 241 R CB -0.462 29.899 30.300 0.102 0.000 0.856 241 R HN 0.082 nan 8.270 nan 0.000 0.436 242 V N 1.621 121.403 119.914 -0.220 0.000 2.343 242 V HA -0.263 3.857 4.120 0.000 0.000 0.247 242 V C 2.099 178.051 176.094 -0.236 0.000 1.051 242 V CA 1.763 63.837 62.300 -0.376 0.000 1.036 242 V CB -0.411 31.264 31.823 -0.247 0.000 0.654 242 V HN 0.300 nan 8.190 nan 0.000 0.451 243 K N -0.010 120.315 120.400 -0.124 0.000 2.097 243 K HA -0.195 4.125 4.320 0.000 0.000 0.206 243 K C 2.235 178.806 176.600 -0.049 0.000 1.049 243 K CA 1.430 57.675 56.287 -0.071 0.000 0.933 243 K CB -0.215 32.261 32.500 -0.039 0.000 0.717 243 K HN 0.431 nan 8.250 nan 0.000 0.442 244 K N 0.432 120.806 120.400 -0.043 0.000 2.097 244 K HA -0.108 4.212 4.320 0.000 0.000 0.206 244 K C 2.204 178.816 176.600 0.020 0.000 1.049 244 K CA 1.203 57.489 56.287 -0.002 0.000 0.933 244 K CB -0.128 32.373 32.500 0.001 0.000 0.717 244 K HN 0.126 nan 8.250 nan 0.000 0.442 245 A N 1.518 124.313 122.820 -0.042 0.000 1.902 245 A HA -0.241 4.079 4.320 0.000 0.000 0.217 245 A C 2.057 179.659 177.584 0.029 0.000 1.181 245 A CA 1.428 53.464 52.037 -0.002 0.000 0.623 245 A CB -0.452 18.411 19.000 -0.229 0.000 0.818 245 A HN 0.307 nan 8.150 nan 0.000 0.443 246 Q N -0.608 119.170 119.800 -0.036 0.000 2.079 246 Q HA -0.177 4.163 4.340 0.000 0.000 0.200 246 Q C 1.949 177.960 176.000 0.018 0.000 0.974 246 Q CA 1.537 57.330 55.803 -0.017 0.000 0.840 246 Q CB -0.202 28.511 28.738 -0.042 0.000 0.898 246 Q HN 0.764 nan 8.270 nan 0.000 0.430 247 E N 0.016 120.238 120.200 0.037 0.000 2.153 247 E HA -0.177 4.174 4.350 0.000 0.000 0.194 247 E C 1.322 177.981 176.600 0.100 0.000 0.988 247 E CA 0.691 57.123 56.400 0.054 0.000 0.811 247 E CB -0.055 29.678 29.700 0.056 0.000 0.746 247 E HN 0.228 nan 8.360 nan 0.000 0.466 248 F N 1.434 121.363 119.950 -0.034 0.000 2.811 248 F HA -0.014 4.513 4.527 0.000 0.000 0.301 248 F C -0.076 175.692 175.800 -0.052 0.000 1.151 248 F CA 0.502 58.481 58.000 -0.034 0.000 1.412 248 F CB 0.344 39.331 39.000 -0.022 0.000 1.113 248 F HN -0.153 nan 8.300 nan 0.000 0.579 249 D N 0.666 121.051 120.400 -0.026 0.000 2.723 249 D HA -0.204 4.436 4.640 0.000 0.000 0.236 249 D C 0.347 176.592 176.300 -0.091 0.000 1.138 249 D CA 0.791 54.733 54.000 -0.096 0.000 0.676 249 D CB -1.384 39.313 40.800 -0.172 0.000 1.069 249 D HN 0.352 nan 8.370 nan 0.000 0.430 250 A N 0.349 123.196 122.820 0.045 0.000 2.498 250 A HA 0.118 4.438 4.320 0.000 0.000 0.239 250 A C 1.261 178.782 177.584 -0.106 0.000 1.068 250 A CA 0.238 52.308 52.037 0.056 0.000 0.766 250 A CB 0.477 19.570 19.000 0.154 0.000 1.003 250 A HN 0.106 nan 8.150 nan 0.000 0.497 251 D N -0.192 120.029 120.400 -0.297 0.000 2.348 251 D HA 0.196 4.836 4.640 0.000 0.000 0.211 251 D C -0.233 175.952 176.300 -0.192 0.000 0.998 251 D CA 0.814 54.553 54.000 -0.434 0.000 0.873 251 D CB 0.303 40.419 40.800 -1.140 0.000 0.925 251 D HN 0.325 nan 8.370 nan 0.000 0.524 252 L N -0.206 120.957 121.223 -0.100 0.000 2.591 252 L HA 0.416 4.756 4.340 0.000 0.000 0.257 252 L C -2.243 174.676 176.870 0.082 0.000 0.935 252 L CA -0.920 53.934 54.840 0.023 0.000 0.873 252 L CB 2.252 44.319 42.059 0.013 0.000 1.397 252 L HN -0.220 nan 8.230 nan 0.000 0.414 253 F N 5.669 125.583 119.950 -0.060 0.000 2.518 253 F HA 0.796 5.323 4.527 -0.000 0.000 0.323 253 F C -1.325 174.468 175.800 -0.012 0.000 1.129 253 F CA -0.635 57.348 58.000 -0.028 0.000 0.920 253 F CB 1.344 40.346 39.000 0.002 0.000 1.160 253 F HN 0.334 nan 8.300 nan 0.000 0.440 254 I N 5.039 125.239 120.570 -0.616 0.000 2.439 254 I HA 0.257 4.427 4.170 0.000 0.000 0.285 254 I C -0.504 175.240 176.117 -0.621 0.000 1.021 254 I CA -0.695 60.355 61.300 -0.415 0.000 1.091 254 I CB 1.856 39.780 38.000 -0.127 0.000 1.242 254 I HN 0.518 nan 8.210 nan 0.000 0.439 255 S N 7.046 122.465 115.700 -0.467 0.000 2.457 255 S HA 0.648 5.118 4.470 0.000 0.000 0.289 255 S C -0.506 174.070 174.600 -0.040 0.000 1.163 255 S CA -0.403 57.638 58.200 -0.266 0.000 1.078 255 S CB 0.433 63.608 63.200 -0.042 0.000 0.987 255 S HN 0.417 nan 8.310 nan 0.000 0.482 256 I N 5.949 126.454 120.570 -0.108 0.000 2.354 256 I HA 0.460 4.631 4.170 0.000 0.000 0.292 256 I C 0.166 176.101 176.117 -0.304 0.000 0.989 256 I CA -0.499 60.729 61.300 -0.120 0.000 1.188 256 I CB 1.094 39.049 38.000 -0.075 0.000 1.342 256 I HN 0.605 nan 8.210 nan 0.000 0.457 257 H N 4.330 123.327 119.070 -0.122 0.000 2.946 257 H HA 0.718 5.274 4.556 0.000 0.000 0.365 257 H C -0.934 174.326 175.328 -0.113 0.000 1.197 257 H CA -1.039 54.973 56.048 -0.059 0.000 1.131 257 H CB 2.502 32.238 29.762 -0.043 0.000 1.849 257 H HN 0.568 nan 8.280 nan 0.000 0.555 258 A N 2.437 125.287 122.820 0.050 0.000 3.307 258 A HA 0.213 4.533 4.320 0.000 0.000 0.289 258 A C -0.748 176.853 177.584 0.028 0.000 1.138 258 A CA -0.674 51.337 52.037 -0.043 0.000 0.860 258 A CB 0.237 19.209 19.000 -0.047 0.000 1.318 258 A HN 0.535 nan 8.150 nan 0.000 0.551 259 D N 0.613 121.060 120.400 0.079 0.000 2.423 259 D HA 0.370 5.011 4.640 0.000 0.000 0.255 259 D C 0.024 176.464 176.300 0.233 0.000 1.174 259 D CA 0.374 54.478 54.000 0.173 0.000 1.008 259 D CB 1.251 42.189 40.800 0.230 0.000 1.101 259 D HN 0.282 nan 8.370 nan 0.000 0.516 260 T N 0.811 115.467 114.554 0.169 0.000 2.806 260 T HA 0.471 4.821 4.350 0.000 0.000 0.290 260 T C 0.372 175.158 174.700 0.145 0.000 0.966 260 T CA -0.446 61.745 62.100 0.152 0.000 1.060 260 T CB 0.363 69.280 68.868 0.082 0.000 0.927 260 T HN 0.205 nan 8.240 nan 0.000 0.485 261 I N -0.193 120.434 120.570 0.095 0.000 3.023 261 I HA 0.576 4.746 4.170 0.000 0.000 0.312 261 I C 0.361 176.471 176.117 -0.012 0.000 1.056 261 I CA -1.098 60.204 61.300 0.002 0.000 1.033 261 I CB 1.399 39.299 38.000 -0.166 0.000 1.233 261 I HN 0.279 nan 8.210 nan 0.000 0.462 262 D N 1.555 121.940 120.400 -0.025 0.000 2.178 262 D HA -0.015 4.625 4.640 0.000 0.000 0.201 262 D C 0.681 176.974 176.300 -0.013 0.000 0.980 262 D CA 1.358 55.351 54.000 -0.011 0.000 0.842 262 D CB 0.004 40.794 40.800 -0.018 0.000 0.948 262 D HN 0.262 nan 8.370 nan 0.000 0.472 263 V N 2.864 122.742 119.914 -0.061 0.000 2.350 263 V HA 0.042 4.162 4.120 0.000 0.000 0.276 263 V C 1.388 177.413 176.094 -0.114 0.000 1.028 263 V CA -0.560 61.680 62.300 -0.101 0.000 0.860 263 V CB 1.215 32.953 31.823 -0.143 0.000 0.990 263 V HN 0.334 nan 8.190 nan 0.000 0.453 264 H N 3.142 122.187 119.070 -0.043 0.000 2.524 264 H HA -0.056 4.500 4.556 0.000 0.000 0.282 264 H C 1.717 177.027 175.328 -0.031 0.000 1.016 264 H CA 1.324 57.354 56.048 -0.030 0.000 1.270 264 H CB 0.210 29.963 29.762 -0.015 0.000 1.394 264 H HN 0.653 nan 8.280 nan 0.000 0.568 265 S N 0.738 116.149 115.700 -0.482 0.000 2.527 265 S HA 0.096 4.566 4.470 0.000 0.000 0.222 265 S C 1.001 175.518 174.600 -0.138 0.000 0.985 265 S CA -0.412 57.619 58.200 -0.281 0.000 0.921 265 S CB -0.404 62.593 63.200 -0.339 0.000 0.772 265 S HN 0.204 nan 8.310 nan 0.000 0.529 266 L N 3.145 124.274 121.223 -0.157 0.000 2.410 266 L HA 0.413 4.753 4.340 0.000 0.000 0.273 266 L C 0.508 177.327 176.870 -0.085 0.000 1.152 266 L CA -0.150 54.598 54.840 -0.153 0.000 0.855 266 L CB 0.475 42.377 42.059 -0.262 0.000 1.129 266 L HN 0.459 nan 8.230 nan 0.000 0.463 267 R N 2.267 122.776 120.500 0.014 0.000 2.734 267 R HA 0.894 5.234 4.340 0.000 0.000 0.271 267 R C -0.782 175.640 176.300 0.203 0.000 1.021 267 R CA -0.641 55.561 56.100 0.169 0.000 0.893 267 R CB 1.810 32.168 30.300 0.096 0.000 1.244 267 R HN 0.697 nan 8.270 nan 0.000 0.464 268 G N -0.139 108.810 108.800 0.248 0.000 2.576 268 G HA2 0.362 4.322 3.960 0.000 0.000 0.686 268 G HA3 0.362 4.322 3.960 0.000 0.000 0.686 268 G C -0.676 174.335 174.900 0.184 0.000 1.242 268 G CA -0.538 44.672 45.100 0.183 0.000 0.819 268 G HN 0.931 nan 8.290 nan 0.000 0.655 269 A N 0.591 123.489 122.820 0.130 0.000 2.531 269 A HA 0.708 5.028 4.320 0.000 0.000 0.236 269 A C 0.868 178.482 177.584 0.048 0.000 1.062 269 A CA 1.437 53.510 52.037 0.060 0.000 0.760 269 A CB 0.187 19.220 19.000 0.054 0.000 0.995 269 A HN 1.830 nan 8.150 nan 0.000 0.501 270 T N 0.957 115.516 114.554 0.008 0.000 2.916 270 T HA 0.544 4.894 4.350 0.000 0.000 0.305 270 T C -0.879 173.770 174.700 -0.085 0.000 1.119 270 T CA -0.480 61.598 62.100 -0.036 0.000 1.008 270 T CB 1.635 70.530 68.868 0.046 0.000 1.129 270 T HN 0.583 nan 8.240 nan 0.000 0.480 271 V N 2.611 122.429 119.914 -0.161 0.000 2.487 271 V HA 0.521 4.641 4.120 0.000 0.000 0.298 271 V C -1.405 174.623 176.094 -0.110 0.000 1.028 271 V CA -0.930 61.323 62.300 -0.078 0.000 0.860 271 V CB 1.025 32.803 31.823 -0.075 0.000 0.991 271 V HN 0.848 nan 8.190 nan 0.000 0.427 272 Y N 2.137 122.483 120.300 0.078 0.000 2.377 272 Y HA 0.665 5.215 4.550 0.000 0.000 0.339 272 Y C 0.867 176.881 175.900 0.191 0.000 1.011 272 Y CA -0.633 57.548 58.100 0.135 0.000 1.093 272 Y CB 2.252 40.671 38.460 -0.068 0.000 1.201 272 Y HN 0.748 nan 8.280 nan 0.000 0.455 273 T N 0.107 114.963 114.554 0.505 0.000 2.938 273 T HA 0.603 4.953 4.350 0.000 0.000 0.285 273 T C -0.520 174.489 174.700 0.514 0.000 1.028 273 T CA -0.926 61.451 62.100 0.461 0.000 1.005 273 T CB 1.737 70.886 68.868 0.469 0.000 1.157 273 T HN 0.609 nan 8.240 nan 0.000 0.550 274 I N 1.030 121.867 120.570 0.445 0.000 2.581 274 I HA 0.552 4.722 4.170 0.000 0.000 0.288 274 I C -0.084 176.190 176.117 0.261 0.000 1.047 274 I CA 0.221 61.738 61.300 0.362 0.000 1.374 274 I CB 1.223 39.374 38.000 0.252 0.000 1.423 274 I HN 0.851 nan 8.210 nan 0.000 0.549 275 S N 4.149 119.970 115.700 0.202 0.000 2.543 275 S HA 0.236 4.706 4.470 0.000 0.000 0.274 275 S C -0.123 174.528 174.600 0.085 0.000 1.149 275 S CA -0.715 57.544 58.200 0.099 0.000 0.866 275 S CB 1.361 64.670 63.200 0.182 0.000 1.111 275 S HN 0.726 nan 8.310 nan 0.000 0.457 276 D N 1.769 122.187 120.400 0.030 0.000 2.144 276 D HA 0.043 4.684 4.640 0.000 0.000 0.200 276 D C 0.492 176.817 176.300 0.042 0.000 0.978 276 D CA 1.064 55.077 54.000 0.022 0.000 0.833 276 D CB 0.193 40.994 40.800 0.001 0.000 0.961 276 D HN 0.653 nan 8.370 nan 0.000 0.470 277 E N 0.109 120.357 120.200 0.080 0.000 2.133 277 E HA 0.507 4.857 4.350 0.000 0.000 0.274 277 E C -0.944 175.771 176.600 0.192 0.000 0.930 277 E CA -0.663 55.798 56.400 0.101 0.000 0.770 277 E CB 1.436 31.193 29.700 0.094 0.000 1.104 277 E HN -0.010 nan 8.360 nan 0.000 0.403 278 A N 2.748 125.629 122.820 0.102 0.000 2.386 278 A HA 0.115 4.435 4.320 0.000 0.000 0.248 278 A C 1.176 178.732 177.584 -0.046 0.000 1.082 278 A CA 0.327 52.396 52.037 0.053 0.000 0.789 278 A CB 0.508 19.494 19.000 -0.023 0.000 1.025 278 A HN 0.835 nan 8.150 nan 0.000 0.490 279 S N 0.328 115.784 115.700 -0.406 0.000 2.423 279 S HA 0.058 4.528 4.470 0.000 0.000 0.231 279 S C 0.272 174.717 174.600 -0.258 0.000 1.014 279 S CA 1.044 58.850 58.200 -0.656 0.000 0.965 279 S CB -0.717 61.732 63.200 -1.251 0.000 0.785 279 S HN 0.994 nan 8.310 nan 0.000 0.495 280 D N -2.275 118.028 120.400 -0.162 0.000 2.725 280 D HA 0.616 5.256 4.640 0.000 0.000 0.292 280 D C 0.422 176.688 176.300 -0.056 0.000 1.288 280 D CA -0.314 53.632 54.000 -0.091 0.000 0.784 280 D CB 0.649 41.394 40.800 -0.092 0.000 1.308 280 D HN -0.023 nan 8.370 nan 0.000 0.429 281 A N 0.086 122.880 122.820 -0.044 0.000 1.969 281 A HA -0.048 4.272 4.320 0.000 0.000 0.218 281 A C 1.917 179.482 177.584 -0.032 0.000 1.169 281 A CA 1.062 53.077 52.037 -0.036 0.000 0.635 281 A CB -0.789 18.191 19.000 -0.033 0.000 0.810 281 A HN 0.593 nan 8.150 nan 0.000 0.445 282 I N -0.090 120.464 120.570 -0.026 0.000 2.202 282 I HA -0.225 3.945 4.170 0.000 0.000 0.242 282 I C 2.958 179.091 176.117 0.026 0.000 1.091 282 I CA 1.471 62.763 61.300 -0.013 0.000 1.368 282 I CB -1.518 36.467 38.000 -0.026 0.000 1.058 282 I HN 0.369 nan 8.210 nan 0.000 0.410 283 A N 0.706 123.569 122.820 0.072 0.000 1.902 283 A HA -0.261 4.060 4.320 0.000 0.000 0.217 283 A C 2.461 180.016 177.584 -0.048 0.000 1.181 283 A CA 1.966 54.084 52.037 0.136 0.000 0.623 283 A CB -0.591 18.539 19.000 0.218 0.000 0.818 283 A HN 0.383 nan 8.150 nan 0.000 0.443 284 K N -0.566 119.795 120.400 -0.065 0.000 2.026 284 K HA -0.139 4.181 4.320 0.000 0.000 0.208 284 K C 2.365 178.890 176.600 -0.126 0.000 1.048 284 K CA 1.615 57.836 56.287 -0.110 0.000 0.929 284 K CB -0.252 32.207 32.500 -0.068 0.000 0.713 284 K HN 0.410 nan 8.250 nan 0.000 0.439 285 S N 0.527 116.180 115.700 -0.078 0.000 2.383 285 S HA -0.114 4.356 4.470 0.000 0.000 0.227 285 S C 1.869 176.428 174.600 -0.069 0.000 1.026 285 S CA 0.950 59.113 58.200 -0.062 0.000 0.981 285 S CB -0.261 62.918 63.200 -0.035 0.000 0.818 285 S HN 0.361 nan 8.310 nan 0.000 0.472 286 L N 1.935 123.118 121.223 -0.065 0.000 2.017 286 L HA 0.102 4.442 4.340 0.000 0.000 0.208 286 L C 2.454 179.250 176.870 -0.123 0.000 1.073 286 L CA 2.190 57.011 54.840 -0.032 0.000 0.745 286 L CB -1.234 40.842 42.059 0.028 0.000 0.894 286 L HN 0.298 nan 8.230 nan 0.000 0.432 287 A N -0.832 121.723 122.820 -0.441 0.000 1.902 287 A HA -0.228 4.092 4.320 0.000 0.000 0.217 287 A C 2.141 179.529 177.584 -0.327 0.000 1.181 287 A CA 1.772 53.330 52.037 -0.799 0.000 0.623 287 A CB -0.658 17.566 19.000 -1.294 0.000 0.818 287 A HN 0.619 nan 8.150 nan 0.000 0.443 288 E N -0.180 119.892 120.200 -0.213 0.000 2.058 288 E HA -0.148 4.202 4.350 0.000 0.000 0.194 288 E C 2.334 178.905 176.600 -0.048 0.000 0.997 288 E CA 1.548 57.883 56.400 -0.108 0.000 0.801 288 E CB -0.176 29.478 29.700 -0.077 0.000 0.746 288 E HN 0.582 nan 8.360 nan 0.000 0.450 289 S N 0.558 116.242 115.700 -0.027 0.000 2.368 289 S HA -0.108 4.362 4.470 0.000 0.000 0.224 289 S C 1.728 176.369 174.600 0.068 0.000 1.029 289 S CA 0.749 58.965 58.200 0.026 0.000 0.988 289 S CB -0.071 63.152 63.200 0.038 0.000 0.838 289 S HN 0.200 nan 8.310 nan 0.000 0.462 290 E N 1.603 121.847 120.200 0.073 0.000 2.208 290 E HA 0.014 4.364 4.350 0.000 0.000 0.193 290 E C 1.479 178.144 176.600 0.108 0.000 0.988 290 E CA 0.485 56.965 56.400 0.134 0.000 0.828 290 E CB -0.370 29.421 29.700 0.151 0.000 0.763 290 E HN 0.376 nan 8.360 nan 0.000 0.478 291 N N 0.897 119.628 118.700 0.053 0.000 2.331 291 N HA -0.064 4.676 4.740 0.000 0.000 0.180 291 N C 1.390 176.937 175.510 0.063 0.000 1.019 291 N CA 0.634 53.712 53.050 0.047 0.000 0.881 291 N CB -0.015 38.473 38.487 0.000 0.000 0.972 291 N HN 0.178 nan 8.380 nan 0.000 0.435 292 K N 0.699 121.139 120.400 0.066 0.000 2.439 292 K HA 0.012 4.332 4.320 0.000 0.000 0.197 292 K C 1.756 178.427 176.600 0.118 0.000 1.041 292 K CA 0.312 56.645 56.287 0.076 0.000 0.970 292 K CB 0.132 32.667 32.500 0.058 0.000 0.773 292 K HN 0.106 nan 8.250 nan 0.000 0.479 293 V N -1.160 118.847 119.914 0.155 0.000 2.720 293 V HA -0.209 3.911 4.120 0.000 0.000 0.256 293 V C 1.338 177.608 176.094 0.294 0.000 1.082 293 V CA 1.666 64.103 62.300 0.228 0.000 1.101 293 V CB -0.373 31.625 31.823 0.292 0.000 0.693 293 V HN 0.095 nan 8.190 nan 0.000 0.479 294 D N 1.233 121.768 120.400 0.225 0.000 2.190 294 D HA -0.132 4.508 4.640 0.000 0.000 0.200 294 D C 1.949 178.426 176.300 0.296 0.000 0.992 294 D CA 1.705 55.880 54.000 0.291 0.000 0.854 294 D CB -0.288 40.608 40.800 0.160 0.000 0.936 294 D HN 0.503 nan 8.370 nan 0.000 0.462 295 L N 0.191 121.518 121.223 0.174 0.000 2.551 295 L HA -0.023 4.317 4.340 0.000 0.000 0.228 295 L C 2.081 178.982 176.870 0.052 0.000 1.153 295 L CA 0.050 54.948 54.840 0.097 0.000 0.851 295 L CB -0.186 41.913 42.059 0.067 0.000 0.959 295 L HN 0.034 nan 8.230 nan 0.000 0.451 296 L N 0.405 121.675 121.223 0.079 0.000 2.456 296 L HA -0.161 4.179 4.340 0.000 0.000 0.224 296 L C 1.805 178.525 176.870 -0.250 0.000 1.148 296 L CA 0.622 55.442 54.840 -0.033 0.000 0.825 296 L CB -0.481 41.616 42.059 0.063 0.000 0.937 296 L HN 0.417 nan 8.230 nan 0.000 0.450 297 D N -0.665 119.515 120.400 -0.367 0.000 2.349 297 D HA -0.004 4.636 4.640 0.000 0.000 0.224 297 D C 1.540 177.738 176.300 -0.171 0.000 1.029 297 D CA 0.708 54.458 54.000 -0.416 0.000 0.879 297 D CB -0.095 40.422 40.800 -0.472 0.000 0.906 297 D HN 0.173 nan 8.370 nan 0.000 0.528 298 G N -0.029 108.713 108.800 -0.096 0.000 2.155 298 G HA2 -0.277 3.683 3.960 0.000 0.000 0.257 298 G HA3 -0.277 3.683 3.960 0.000 0.000 0.257 298 G C 0.060 174.945 174.900 -0.025 0.000 0.983 298 G CA 0.580 45.651 45.100 -0.049 0.000 0.676 298 G HN 0.428 nan 8.290 nan 0.000 0.528 299 L N -0.033 121.182 121.223 -0.014 0.000 2.387 299 L HA 0.540 4.880 4.340 0.000 0.000 0.266 299 L C -1.612 175.272 176.870 0.024 0.000 1.059 299 L CA -2.410 52.435 54.840 0.008 0.000 0.801 299 L CB 0.725 42.796 42.059 0.020 0.000 1.223 299 L HN -0.138 nan 8.230 nan 0.000 0.456 300 P HA 0.040 nan 4.420 nan 0.000 0.270 300 P C -0.788 176.534 177.300 0.037 0.000 1.223 300 P CA -0.402 62.714 63.100 0.026 0.000 0.785 300 P CB 0.460 32.172 31.700 0.020 0.000 0.923 301 K N 1.811 122.231 120.400 0.034 0.000 2.414 301 K HA 0.026 4.346 4.320 0.000 0.000 0.272 301 K C 0.510 177.130 176.600 0.034 0.000 0.993 301 K CA 0.001 56.311 56.287 0.038 0.000 0.964 301 K CB 0.369 32.887 32.500 0.030 0.000 0.925 301 K HN 0.553 nan 8.250 nan 0.000 0.487 310 I N 0.351 120.923 120.570 0.002 0.000 2.226 310 I HA -0.199 3.971 4.170 0.000 0.000 0.245 310 I C 1.798 177.918 176.117 0.005 0.000 1.100 310 I CA 0.634 61.935 61.300 0.003 0.000 1.374 310 I CB -0.313 37.688 38.000 0.003 0.000 1.057 310 I HN 0.249 nan 8.210 nan 0.000 0.413 311 L N 0.545 121.772 121.223 0.005 0.000 2.046 311 L HA -0.151 4.190 4.340 0.000 0.000 0.208 311 L C 2.452 179.328 176.870 0.011 0.000 1.077 311 L CA 1.610 56.455 54.840 0.008 0.000 0.747 311 L CB -1.185 40.878 42.059 0.006 0.000 0.896 311 L HN 0.324 nan 8.230 nan 0.000 0.432 312 L N -0.560 120.668 121.223 0.009 0.000 2.046 312 L HA -0.194 4.146 4.340 0.000 0.000 0.208 312 L C 2.068 178.947 176.870 0.014 0.000 1.077 312 L CA 1.798 56.645 54.840 0.012 0.000 0.747 312 L CB -0.776 41.288 42.059 0.008 0.000 0.896 312 L HN 0.265 nan 8.230 nan 0.000 0.432 313 D N -0.647 119.759 120.400 0.009 0.000 2.144 313 D HA -0.154 4.486 4.640 0.000 0.000 0.200 313 D C 2.326 178.634 176.300 0.012 0.000 0.978 313 D CA 1.397 55.401 54.000 0.007 0.000 0.833 313 D CB -0.101 40.700 40.800 0.002 0.000 0.961 313 D HN 0.376 nan 8.370 nan 0.000 0.470 314 L N 0.564 121.795 121.223 0.013 0.000 2.017 314 L HA -0.143 4.197 4.340 0.000 0.000 0.208 314 L C 2.516 179.402 176.870 0.026 0.000 1.073 314 L CA 1.153 56.003 54.840 0.016 0.000 0.745 314 L CB -0.832 41.234 42.059 0.012 0.000 0.894 314 L HN -0.005 nan 8.230 nan 0.000 0.432 315 T N -0.540 114.033 114.554 0.032 0.000 2.720 315 T HA -0.194 4.156 4.350 0.000 0.000 0.268 315 T C 2.035 176.774 174.700 0.066 0.000 1.037 315 T CA 1.291 63.420 62.100 0.049 0.000 1.144 315 T CB -0.202 68.692 68.868 0.043 0.000 0.864 315 T HN 0.277 nan 8.240 nan 0.000 0.444 316 R N 0.477 121.009 120.500 0.052 0.000 2.091 316 R HA -0.029 4.311 4.340 0.000 0.000 0.238 316 R C 2.704 179.053 176.300 0.082 0.000 1.136 316 R CA 1.307 57.444 56.100 0.061 0.000 0.959 316 R CB -0.224 30.092 30.300 0.028 0.000 0.856 316 R HN 0.281 nan 8.270 nan 0.000 0.437 317 R N 0.988 121.522 120.500 0.057 0.000 2.075 317 R HA -0.164 4.176 4.340 0.000 0.000 0.232 317 R C 2.181 178.518 176.300 0.061 0.000 1.126 317 R CA 1.695 57.834 56.100 0.064 0.000 0.963 317 R CB -0.044 30.275 30.300 0.031 0.000 0.858 317 R HN 0.273 nan 8.270 nan 0.000 0.435 318 E N -0.591 119.627 120.200 0.030 0.000 2.051 318 E HA -0.162 4.188 4.350 0.000 0.000 0.192 318 E C 1.436 178.043 176.600 0.012 0.000 0.991 318 E CA 1.843 58.218 56.400 -0.041 0.000 0.799 318 E CB -0.011 29.693 29.700 0.007 0.000 0.748 318 E HN 0.265 nan 8.360 nan 0.000 0.449 319 T N 0.156 114.815 114.554 0.176 0.000 2.720 319 T HA -0.220 4.130 4.350 0.000 0.000 0.268 319 T C 1.632 176.512 174.700 0.300 0.000 1.037 319 T CA 1.498 63.780 62.100 0.302 0.000 1.144 319 T CB -0.494 68.514 68.868 0.234 0.000 0.864 319 T HN 0.377 nan 8.240 nan 0.000 0.444 320 H N 0.540 119.679 119.070 0.114 0.000 2.389 320 H HA 0.001 4.557 4.556 -0.000 0.000 0.299 320 H C 2.462 177.845 175.328 0.092 0.000 1.081 320 H CA 1.189 57.301 56.048 0.106 0.000 1.345 320 H CB -0.079 29.720 29.762 0.061 0.000 1.393 320 H HN 0.373 nan 8.280 nan 0.000 0.520 321 A N 0.761 123.575 122.820 -0.010 0.000 1.908 321 A HA -0.190 4.130 4.320 0.000 0.000 0.218 321 A C 2.111 179.692 177.584 -0.005 0.000 1.181 321 A CA 1.486 53.456 52.037 -0.113 0.000 0.627 321 A CB -0.973 17.897 19.000 -0.216 0.000 0.818 321 A HN 0.357 nan 8.150 nan 0.000 0.445 322 F N 0.719 120.795 119.950 0.210 0.000 2.146 322 F HA -0.092 4.435 4.527 0.000 0.000 0.298 322 F C 2.830 178.804 175.800 0.290 0.000 1.096 322 F CA 1.200 59.429 58.000 0.382 0.000 1.275 322 F CB -0.887 38.377 39.000 0.440 0.000 1.008 322 F HN 0.141 nan 8.300 nan 0.000 0.480 323 S N 0.506 116.409 115.700 0.338 0.000 2.359 323 S HA -0.183 4.287 4.470 0.000 0.000 0.224 323 S C 2.207 176.844 174.600 0.061 0.000 1.035 323 S CA 1.469 59.784 58.200 0.191 0.000 1.018 323 S CB -0.586 62.729 63.200 0.191 0.000 0.876 323 S HN 0.291 nan 8.310 nan 0.000 0.448 324 I N 2.133 122.665 120.570 -0.064 0.000 2.315 324 I HA -0.173 3.998 4.170 0.000 0.000 0.248 324 I C 2.560 178.607 176.117 -0.117 0.000 1.117 324 I CA 0.840 62.044 61.300 -0.159 0.000 1.404 324 I CB -0.458 37.422 38.000 -0.200 0.000 1.071 324 I HN 0.364 nan 8.210 nan 0.000 0.419 325 N N 1.398 120.121 118.700 0.039 0.000 2.069 325 N HA -0.271 4.469 4.740 0.000 0.000 0.191 325 N C 2.092 177.627 175.510 0.041 0.000 1.031 325 N CA 1.750 54.853 53.050 0.088 0.000 0.852 325 N CB -0.172 38.500 38.487 0.308 0.000 1.018 325 N HN 0.248 nan 8.380 nan 0.000 0.423 326 F N 1.788 121.635 119.950 -0.171 0.000 2.134 326 F HA 0.001 4.528 4.527 0.000 0.000 0.299 326 F C 2.453 178.087 175.800 -0.278 0.000 1.097 326 F CA 1.405 59.150 58.000 -0.426 0.000 1.264 326 F CB -0.816 37.659 39.000 -0.876 0.000 1.001 326 F HN 0.129 nan 8.300 nan 0.000 0.479 327 A N 0.584 123.203 122.820 -0.335 0.000 1.892 327 A HA -0.266 4.054 4.320 0.000 0.000 0.218 327 A C 2.136 179.449 177.584 -0.453 0.000 1.188 327 A CA 2.094 53.863 52.037 -0.446 0.000 0.631 327 A CB -1.064 17.638 19.000 -0.497 0.000 0.822 327 A HN 0.505 nan 8.150 nan 0.000 0.447 328 N N 0.086 118.556 118.700 -0.383 0.000 2.104 328 N HA -0.161 4.579 4.740 0.000 0.000 0.190 328 N C 1.637 177.011 175.510 -0.228 0.000 1.024 328 N CA 1.641 54.534 53.050 -0.262 0.000 0.853 328 N CB -0.625 37.754 38.487 -0.179 0.000 1.008 328 N HN 0.602 nan 8.380 nan 0.000 0.424 329 N N 0.416 118.963 118.700 -0.256 0.000 2.188 329 N HA -0.053 4.687 4.740 0.000 0.000 0.184 329 N C 1.636 176.980 175.510 -0.278 0.000 1.018 329 N CA 0.479 53.397 53.050 -0.219 0.000 0.858 329 N CB -0.158 38.232 38.487 -0.161 0.000 0.989 329 N HN -0.044 nan 8.380 nan 0.000 0.426 330 V N -0.225 119.402 119.914 -0.480 0.000 2.287 330 V HA -0.204 3.916 4.120 0.000 0.000 0.248 330 V C 2.283 178.236 176.094 -0.234 0.000 1.053 330 V CA 1.374 63.417 62.300 -0.428 0.000 1.027 330 V CB -0.529 30.924 31.823 -0.617 0.000 0.646 330 V HN 0.147 nan 8.190 nan 0.000 0.447 331 V N -0.443 119.342 119.914 -0.215 0.000 2.287 331 V HA -0.282 3.838 4.120 0.000 0.000 0.248 331 V C 2.687 178.723 176.094 -0.097 0.000 1.053 331 V CA 2.435 64.658 62.300 -0.128 0.000 1.027 331 V CB -0.729 31.032 31.823 -0.105 0.000 0.646 331 V HN 0.631 nan 8.190 nan 0.000 0.447 332 S N 0.291 115.930 115.700 -0.102 0.000 2.359 332 S HA -0.239 4.231 4.470 0.000 0.000 0.224 332 S C 1.905 176.469 174.600 -0.060 0.000 1.035 332 S CA 2.059 60.217 58.200 -0.070 0.000 1.018 332 S CB -0.439 62.722 63.200 -0.065 0.000 0.876 332 S HN 0.668 nan 8.310 nan 0.000 0.448 333 N N 1.127 119.796 118.700 -0.052 0.000 2.270 333 N HA 0.079 4.819 4.740 0.000 0.000 0.181 333 N C 1.791 177.266 175.510 -0.057 0.000 1.016 333 N CA 0.800 53.839 53.050 -0.017 0.000 0.870 333 N CB -0.504 38.029 38.487 0.077 0.000 0.979 333 N HN 0.408 nan 8.380 nan 0.000 0.431 334 L N 0.610 121.792 121.223 -0.067 0.000 2.046 334 L HA -0.132 4.208 4.340 0.000 0.000 0.208 334 L C 2.254 179.082 176.870 -0.069 0.000 1.077 334 L CA 0.884 55.686 54.840 -0.063 0.000 0.747 334 L CB -0.412 41.616 42.059 -0.052 0.000 0.896 334 L HN 0.074 nan 8.230 nan 0.000 0.432 335 S N -0.140 115.517 115.700 -0.071 0.000 2.359 335 S HA -0.197 4.273 4.470 0.000 0.000 0.224 335 S C 1.902 176.391 174.600 -0.184 0.000 1.035 335 S CA 1.345 59.497 58.200 -0.081 0.000 1.018 335 S CB -0.166 62.999 63.200 -0.058 0.000 0.876 335 S HN 0.365 nan 8.310 nan 0.000 0.448 336 K N 1.123 121.411 120.400 -0.187 0.000 2.209 336 K HA 0.064 4.384 4.320 0.000 0.000 0.204 336 K C 1.668 178.005 176.600 -0.438 0.000 1.048 336 K CA 1.134 57.255 56.287 -0.276 0.000 0.940 336 K CB -0.128 32.279 32.500 -0.156 0.000 0.729 336 K HN 0.142 nan 8.250 nan 0.000 0.451 337 S N -0.077 115.451 115.700 -0.286 0.000 2.631 337 S HA 0.038 4.508 4.470 0.000 0.000 0.217 337 S C -0.524 174.020 174.600 -0.094 0.000 0.958 337 S CA -0.097 57.985 58.200 -0.196 0.000 0.920 337 S CB -0.239 62.896 63.200 -0.109 0.000 0.776 337 S HN 0.389 nan 8.310 nan 0.000 0.517 338 H N -0.197 118.876 119.070 0.006 0.000 2.820 338 H HA -0.142 4.413 4.556 -0.000 0.000 0.295 338 H C -0.316 175.051 175.328 0.065 0.000 1.187 338 H CA 0.485 56.551 56.048 0.031 0.000 1.144 338 H CB -2.030 27.749 29.762 0.029 0.000 1.354 338 H HN 0.413 nan 8.280 nan 0.000 0.395 339 I N 1.057 121.696 120.570 0.116 0.000 2.371 339 I HA 0.031 4.201 4.170 0.000 0.000 0.290 339 I C 0.973 177.186 176.117 0.161 0.000 1.028 339 I CA -0.376 61.020 61.300 0.160 0.000 1.345 339 I CB 0.798 38.835 38.000 0.061 0.000 1.407 339 I HN 0.268 nan 8.210 nan 0.000 0.501 340 N N 6.871 125.699 118.700 0.213 0.000 2.483 340 N HA 0.244 4.984 4.740 0.000 0.000 0.264 340 N C -1.150 174.438 175.510 0.130 0.000 1.197 340 N CA 0.249 53.388 53.050 0.149 0.000 0.927 340 N CB 0.512 39.077 38.487 0.131 0.000 1.065 340 N HN 0.410 nan 8.380 nan 0.000 0.461 341 L N 3.535 124.810 121.223 0.087 0.000 2.334 341 L HA 0.504 4.845 4.340 0.000 0.000 0.273 341 L C 0.639 177.549 176.870 0.067 0.000 1.013 341 L CA -1.075 53.806 54.840 0.069 0.000 0.816 341 L CB 1.494 43.574 42.059 0.035 0.000 1.278 341 L HN 0.537 nan 8.230 nan 0.000 0.431 342 I N 2.917 123.535 120.570 0.080 0.000 2.938 342 I HA -0.018 4.152 4.170 0.000 0.000 0.285 342 I C 0.399 176.531 176.117 0.024 0.000 1.182 342 I CA -0.237 61.102 61.300 0.066 0.000 1.388 342 I CB 0.617 38.678 38.000 0.102 0.000 1.390 342 I HN 0.807 nan 8.210 nan 0.000 0.600 343 N N 5.580 124.284 118.700 0.006 0.000 2.454 343 N HA -0.093 4.647 4.740 0.000 0.000 0.254 343 N C -0.651 174.846 175.510 -0.021 0.000 1.228 343 N CA 0.083 53.129 53.050 -0.007 0.000 0.900 343 N CB 0.086 38.564 38.487 -0.015 0.000 1.089 343 N HN 0.833 nan 8.380 nan 0.000 0.449 344 N N -0.145 118.542 118.700 -0.021 0.000 2.641 344 N HA -0.117 4.623 4.740 0.000 0.000 0.267 344 N C -2.010 173.469 175.510 -0.052 0.000 1.087 344 N CA 0.098 53.127 53.050 -0.035 0.000 0.731 344 N CB -0.262 38.190 38.487 -0.058 0.000 0.886 344 N HN 0.644 nan 8.380 nan 0.000 0.547 345 P HA -0.157 nan 4.420 nan 0.000 0.236 345 P C -0.336 176.936 177.300 -0.047 0.000 1.177 345 P CA 1.193 64.269 63.100 -0.040 0.000 0.773 345 P CB 0.201 31.892 31.700 -0.015 0.000 0.878 346 H N 0.788 119.787 119.070 -0.119 0.000 2.597 346 H HA 0.376 4.932 4.556 0.000 0.000 0.303 346 H C -0.197 175.070 175.328 -0.102 0.000 1.057 346 H CA -0.581 55.401 56.048 -0.109 0.000 1.261 346 H CB 0.681 30.425 29.762 -0.030 0.000 1.397 346 H HN -0.084 nan 8.280 nan 0.000 0.461 347 R N 3.481 123.749 120.500 -0.387 0.000 2.960 347 R HA 0.383 4.723 4.340 0.000 0.000 0.249 347 R C -1.457 174.788 176.300 -0.091 0.000 1.192 347 R CA -0.967 54.868 56.100 -0.442 0.000 1.035 347 R CB 1.919 31.962 30.300 -0.428 0.000 1.234 347 R HN 0.558 nan 8.270 nan 0.000 0.493 348 Y N -2.707 117.691 120.300 0.162 0.000 2.592 348 Y HA 0.807 5.357 4.550 -0.000 0.000 0.334 348 Y C -1.248 174.837 175.900 0.308 0.000 1.136 348 Y CA -1.156 57.130 58.100 0.310 0.000 1.042 348 Y CB 1.311 39.868 38.460 0.161 0.000 1.325 348 Y HN 0.845 nan 8.280 nan 0.000 0.457 349 A N 0.721 123.836 122.820 0.491 0.000 2.511 349 A HA 0.483 4.803 4.320 0.000 0.000 0.293 349 A C -1.865 175.755 177.584 0.059 0.000 1.098 349 A CA -0.647 51.470 52.037 0.133 0.000 0.643 349 A CB 1.004 19.893 19.000 -0.185 0.000 1.302 349 A HN 0.742 nan 8.150 nan 0.000 0.446 350 D N 0.695 121.015 120.400 -0.133 0.000 2.713 350 D HA 0.434 5.074 4.640 0.000 0.000 0.229 350 D C -1.025 175.196 176.300 -0.133 0.000 1.136 350 D CA 0.151 54.112 54.000 -0.065 0.000 1.010 350 D CB -0.989 39.775 40.800 -0.060 0.000 1.084 350 D HN 0.244 nan 8.370 nan 0.000 0.495 351 F N 1.539 121.512 119.950 0.038 0.000 2.471 351 F HA 0.115 4.642 4.527 -0.000 0.000 0.365 351 F C 1.875 177.693 175.800 0.030 0.000 1.095 351 F CA -0.423 57.584 58.000 0.011 0.000 1.174 351 F CB 1.210 40.211 39.000 0.003 0.000 1.105 351 F HN 0.083 nan 8.300 nan 0.000 0.535 352 Q N 1.990 121.886 119.800 0.161 0.000 2.226 352 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 352 Q C 2.371 178.440 176.000 0.115 0.000 0.975 352 Q CA 0.771 56.637 55.803 0.105 0.000 0.866 352 Q CB -0.460 28.315 28.738 0.062 0.000 0.915 352 Q HN 0.627 nan 8.270 nan 0.000 0.440 353 V N 0.535 120.547 119.914 0.163 0.000 3.141 353 V HA -0.078 4.042 4.120 0.000 0.000 0.265 353 V C 1.447 177.662 176.094 0.202 0.000 1.126 353 V CA 0.715 63.115 62.300 0.168 0.000 1.141 353 V CB -0.133 31.822 31.823 0.220 0.000 0.743 353 V HN 0.263 nan 8.190 nan 0.000 0.492 354 L N -0.600 120.750 121.223 0.210 0.000 2.741 354 L HA 0.237 4.577 4.340 0.000 0.000 0.237 354 L C 1.664 178.618 176.870 0.141 0.000 1.178 354 L CA -0.015 54.957 54.840 0.220 0.000 0.973 354 L CB -0.248 41.971 42.059 0.268 0.000 1.255 354 L HN 0.110 nan 8.230 nan 0.000 0.498 355 K N 1.109 121.553 120.400 0.074 0.000 2.487 355 K HA 0.193 4.513 4.320 0.000 0.000 0.192 355 K C 0.881 177.487 176.600 0.009 0.000 1.027 355 K CA -0.030 56.283 56.287 0.044 0.000 1.054 355 K CB 0.221 32.738 32.500 0.028 0.000 0.824 355 K HN 0.203 nan 8.250 nan 0.000 0.510 356 A N 3.516 126.319 122.820 -0.027 0.000 2.545 356 A HA 0.064 4.384 4.320 0.000 0.000 0.253 356 A C -1.229 176.367 177.584 0.019 0.000 1.074 356 A CA -0.770 51.242 52.037 -0.042 0.000 0.760 356 A CB 0.135 19.073 19.000 -0.103 0.000 1.005 356 A HN 0.010 nan 8.150 nan 0.000 0.506 357 P HA -0.052 nan 4.420 nan 0.000 0.229 357 P C 0.111 177.448 177.300 0.061 0.000 1.160 357 P CA 1.209 64.333 63.100 0.040 0.000 0.777 357 P CB 0.270 31.984 31.700 0.023 0.000 0.814 358 D N -1.353 119.076 120.400 0.048 0.000 2.503 358 D HA 0.097 4.737 4.640 0.000 0.000 0.218 358 D C -0.091 176.247 176.300 0.064 0.000 1.183 358 D CA -0.372 53.663 54.000 0.057 0.000 0.827 358 D CB 0.122 40.938 40.800 0.027 0.000 1.034 358 D HN -0.054 nan 8.370 nan 0.000 0.510 359 V N 1.502 121.458 119.914 0.070 0.000 2.482 359 V HA 0.374 4.494 4.120 0.000 0.000 0.295 359 V C -2.568 173.619 176.094 0.155 0.000 1.026 359 V CA -1.842 60.507 62.300 0.082 0.000 0.856 359 V CB 2.179 34.020 31.823 0.029 0.000 1.001 359 V HN -0.166 nan 8.190 nan 0.000 0.424 360 P HA 0.198 nan 4.420 nan 0.000 0.264 360 P C -0.512 176.923 177.300 0.225 0.000 1.193 360 P CA 0.537 63.799 63.100 0.270 0.000 0.763 360 P CB 0.451 32.371 31.700 0.367 0.000 0.810 361 S N 1.276 117.126 115.700 0.250 0.000 2.548 361 S HA 0.616 5.086 4.470 0.000 0.000 0.276 361 S C -0.510 174.244 174.600 0.257 0.000 1.129 361 S CA -0.619 57.767 58.200 0.309 0.000 0.931 361 S CB 1.454 64.880 63.200 0.377 0.000 1.068 361 S HN 0.356 nan 8.310 nan 0.000 0.480 362 V N 1.005 121.044 119.914 0.208 0.000 3.040 362 V HA 0.802 4.922 4.120 0.000 0.000 0.312 362 V C -1.122 175.019 176.094 0.079 0.000 1.115 362 V CA -1.048 61.356 62.300 0.173 0.000 0.998 362 V CB 1.868 33.814 31.823 0.205 0.000 1.042 362 V HN 0.835 nan 8.190 nan 0.000 0.433 363 L N 3.169 124.411 121.223 0.032 0.000 2.325 363 L HA 0.689 5.029 4.340 0.000 0.000 0.281 363 L C -0.989 175.896 176.870 0.024 0.000 1.004 363 L CA -0.535 54.266 54.840 -0.066 0.000 0.823 363 L CB 1.130 42.954 42.059 -0.391 0.000 1.236 363 L HN 0.726 nan 8.230 nan 0.000 0.415 364 I N 4.806 125.385 120.570 0.016 0.000 2.339 364 I HA 0.292 4.462 4.170 0.000 0.000 0.290 364 I C -0.295 175.802 176.117 -0.033 0.000 0.994 364 I CA -0.691 60.607 61.300 -0.003 0.000 1.191 364 I CB 1.492 39.465 38.000 -0.045 0.000 1.343 364 I HN 0.508 nan 8.210 nan 0.000 0.458 365 E N 6.875 127.062 120.200 -0.022 0.000 2.105 365 E HA 0.138 4.488 4.350 0.000 0.000 0.285 365 E C 1.009 177.472 176.600 -0.230 0.000 1.055 365 E CA -0.156 56.147 56.400 -0.163 0.000 0.843 365 E CB 1.501 31.016 29.700 -0.308 0.000 1.067 365 E HN 0.639 nan 8.360 nan 0.000 0.398 366 I N -0.114 120.293 120.570 -0.272 0.000 2.676 366 I HA 0.149 4.319 4.170 0.000 0.000 0.259 366 I C 0.911 176.999 176.117 -0.047 0.000 1.194 366 I CA 0.381 61.539 61.300 -0.237 0.000 1.473 366 I CB 0.205 37.907 38.000 -0.498 0.000 1.096 366 I HN 0.349 nan 8.210 nan 0.000 0.443 367 G N -0.361 108.319 108.800 -0.200 0.000 2.441 367 G HA2 0.453 4.413 3.960 0.000 0.000 0.294 367 G HA3 0.453 4.413 3.960 0.000 0.000 0.294 367 G C -2.137 172.526 174.900 -0.394 0.000 1.393 367 G CA -0.735 44.244 45.100 -0.203 0.000 0.796 367 G HN 0.061 nan 8.290 nan 0.000 0.494 368 Y N 0.514 120.833 120.300 0.031 0.000 2.334 368 Y HA 0.432 4.982 4.550 0.000 0.000 0.336 368 Y C 1.476 177.388 175.900 0.019 0.000 0.960 368 Y CA -0.675 57.448 58.100 0.038 0.000 1.164 368 Y CB 1.979 40.468 38.460 0.048 0.000 1.155 368 Y HN 0.335 nan 8.280 nan 0.000 0.478 369 L N 1.492 122.790 121.223 0.125 0.000 2.549 369 L HA -0.152 4.188 4.340 0.000 0.000 0.229 369 L C 1.851 178.771 176.870 0.084 0.000 1.158 369 L CA 1.092 55.975 54.840 0.072 0.000 0.842 369 L CB -0.181 41.901 42.059 0.039 0.000 0.952 369 L HN 0.707 nan 8.230 nan 0.000 0.452 370 S N -1.766 114.013 115.700 0.132 0.000 2.522 370 S HA -0.070 4.400 4.470 0.000 0.000 0.227 370 S C 0.895 175.562 174.600 0.111 0.000 0.986 370 S CA -0.004 58.261 58.200 0.108 0.000 0.929 370 S CB -0.316 62.952 63.200 0.113 0.000 0.769 370 S HN 0.443 nan 8.310 nan 0.000 0.529 371 N N 1.157 119.927 118.700 0.117 0.000 2.408 371 N HA 0.200 4.941 4.740 0.000 0.000 0.280 371 N C 0.337 175.878 175.510 0.050 0.000 1.002 371 N CA -0.443 52.666 53.050 0.098 0.000 0.907 371 N CB 1.116 39.665 38.487 0.103 0.000 1.161 371 N HN -0.074 nan 8.380 nan 0.000 0.488 372 K N 2.095 122.516 120.400 0.036 0.000 2.148 372 K HA -0.072 4.248 4.320 0.000 0.000 0.204 372 K C 1.069 177.657 176.600 -0.021 0.000 1.050 372 K CA 1.133 57.421 56.287 0.003 0.000 0.942 372 K CB 0.224 32.724 32.500 -0.001 0.000 0.724 372 K HN 0.619 nan 8.250 nan 0.000 0.446 373 E N 1.172 121.360 120.200 -0.020 0.000 2.072 373 E HA -0.136 4.214 4.350 0.000 0.000 0.190 373 E C 1.649 178.185 176.600 -0.108 0.000 0.982 373 E CA 0.975 57.342 56.400 -0.056 0.000 0.803 373 E CB -0.193 29.483 29.700 -0.040 0.000 0.755 373 E HN 0.236 nan 8.360 nan 0.000 0.453 374 D N 0.889 121.242 120.400 -0.077 0.000 2.144 374 D HA -0.165 4.475 4.640 0.000 0.000 0.199 374 D C 1.860 178.067 176.300 -0.155 0.000 0.984 374 D CA 1.006 54.929 54.000 -0.129 0.000 0.834 374 D CB -0.178 40.611 40.800 -0.019 0.000 0.955 374 D HN 0.313 nan 8.370 nan 0.000 0.465 375 E N 0.667 120.819 120.200 -0.080 0.000 2.085 375 E HA -0.220 4.130 4.350 0.000 0.000 0.194 375 E C 1.704 178.244 176.600 -0.100 0.000 0.994 375 E CA 1.084 57.444 56.400 -0.068 0.000 0.801 375 E CB 0.147 29.828 29.700 -0.031 0.000 0.743 375 E HN 0.170 nan 8.360 nan 0.000 0.453 376 K N 0.041 120.369 120.400 -0.120 0.000 2.097 376 K HA -0.109 4.211 4.320 0.000 0.000 0.205 376 K C 2.253 178.727 176.600 -0.209 0.000 1.050 376 K CA 1.082 57.293 56.287 -0.127 0.000 0.938 376 K CB -0.053 32.383 32.500 -0.108 0.000 0.718 376 K HN 0.221 nan 8.250 nan 0.000 0.442 377 L N 0.358 121.346 121.223 -0.391 0.000 2.027 377 L HA -0.185 4.155 4.340 0.000 0.000 0.206 377 L C 2.076 178.653 176.870 -0.489 0.000 1.074 377 L CA 0.659 55.039 54.840 -0.766 0.000 0.745 377 L CB -0.396 40.753 42.059 -1.517 0.000 0.898 377 L HN 0.099 nan 8.230 nan 0.000 0.433 378 L N 0.834 121.870 121.223 -0.311 0.000 2.191 378 L HA -0.176 4.164 4.340 0.000 0.000 0.212 378 L C 2.069 178.983 176.870 0.073 0.000 1.103 378 L CA 1.429 56.258 54.840 -0.019 0.000 0.769 378 L CB -1.016 41.029 42.059 -0.023 0.000 0.908 378 L HN 0.523 nan 8.230 nan 0.000 0.438 379 N N -1.690 117.018 118.700 0.013 0.000 2.336 379 N HA -0.061 4.679 4.740 0.000 0.000 0.189 379 N C 0.372 175.925 175.510 0.071 0.000 1.113 379 N CA 0.062 53.138 53.050 0.044 0.000 0.858 379 N CB -0.555 37.941 38.487 0.016 0.000 0.970 379 N HN 0.149 nan 8.380 nan 0.000 0.471 380 N N 1.755 120.516 118.700 0.103 0.000 2.462 380 N HA 0.240 4.980 4.740 0.000 0.000 0.242 380 N C -1.850 173.791 175.510 0.219 0.000 1.010 380 N CA -2.091 51.043 53.050 0.140 0.000 0.939 380 N CB 1.581 40.146 38.487 0.131 0.000 1.127 380 N HN -0.030 nan 8.380 nan 0.000 0.509 381 P HA -0.109 nan 4.420 nan 0.000 0.221 381 P C 1.000 178.372 177.300 0.119 0.000 1.150 381 P CA 0.865 64.043 63.100 0.130 0.000 0.800 381 P CB 0.652 32.397 31.700 0.074 0.000 0.787 382 Q N -1.275 118.600 119.800 0.126 0.000 2.079 382 Q HA -0.144 4.196 4.340 0.000 0.000 0.200 382 Q C 2.037 178.118 176.000 0.135 0.000 0.974 382 Q CA 1.374 57.237 55.803 0.101 0.000 0.840 382 Q CB -0.804 27.991 28.738 0.095 0.000 0.898 382 Q HN 0.335 nan 8.270 nan 0.000 0.430 383 W N 1.624 122.948 121.300 0.039 0.000 2.381 383 W HA -0.135 4.525 4.660 -0.000 0.000 0.301 383 W C 2.096 178.668 176.519 0.088 0.000 1.205 383 W CA 1.363 58.741 57.345 0.055 0.000 1.285 383 W CB -0.032 29.458 29.460 0.051 0.000 1.133 383 W HN 0.016 nan 8.180 nan 0.000 0.521 384 R N 0.404 121.056 120.500 0.253 0.000 2.091 384 R HA -0.201 4.139 4.340 0.000 0.000 0.238 384 R C 2.283 178.514 176.300 -0.116 0.000 1.136 384 R CA 1.863 58.037 56.100 0.124 0.000 0.959 384 R CB -0.681 29.822 30.300 0.338 0.000 0.856 384 R HN 0.215 nan 8.270 nan 0.000 0.437 385 K N 1.204 121.543 120.400 -0.103 0.000 2.057 385 K HA -0.146 4.174 4.320 0.000 0.000 0.207 385 K C 0.734 177.226 176.600 -0.181 0.000 1.049 385 K CA 1.147 57.341 56.287 -0.155 0.000 0.931 385 K CB 0.114 32.563 32.500 -0.085 0.000 0.714 385 K HN 0.193 nan 8.250 nan 0.000 0.440 389 A N 0.138 122.886 122.820 -0.119 0.000 1.933 389 A HA -0.025 4.295 4.320 0.000 0.000 0.218 389 A C 2.358 179.938 177.584 -0.007 0.000 1.175 389 A CA 2.648 54.648 52.037 -0.062 0.000 0.628 389 A CB -0.766 18.188 19.000 -0.076 0.000 0.814 389 A HN 1.115 nan 8.150 nan 0.000 0.444 390 S N -0.388 115.296 115.700 -0.026 0.000 2.355 390 S HA -0.104 4.366 4.470 0.000 0.000 0.222 390 S C 1.907 176.553 174.600 0.077 0.000 1.031 390 S CA 1.367 59.576 58.200 0.015 0.000 0.993 390 S CB -0.518 62.658 63.200 -0.039 0.000 0.859 390 S HN 0.489 nan 8.310 nan 0.000 0.453 391 I N 1.716 122.320 120.570 0.057 0.000 2.286 391 I HA -0.159 4.011 4.170 0.000 0.000 0.248 391 I C 2.797 178.999 176.117 0.143 0.000 1.115 391 I CA 1.091 62.450 61.300 0.097 0.000 1.392 391 I CB -0.541 37.544 38.000 0.142 0.000 1.065 391 I HN 0.379 nan 8.210 nan 0.000 0.418 392 A N 0.228 123.111 122.820 0.105 0.000 1.902 392 A HA -0.283 4.037 4.320 0.000 0.000 0.217 392 A C 2.299 179.967 177.584 0.141 0.000 1.181 392 A CA 1.549 53.650 52.037 0.106 0.000 0.623 392 A CB -0.996 18.038 19.000 0.056 0.000 0.818 392 A HN 0.516 nan 8.150 nan 0.000 0.443 393 Y N 1.304 121.619 120.300 0.024 0.000 2.181 393 Y HA -0.191 4.359 4.550 -0.000 0.000 0.288 393 Y C 2.729 178.658 175.900 0.049 0.000 1.146 393 Y CA 1.684 59.797 58.100 0.021 0.000 1.164 393 Y CB -0.464 37.992 38.460 -0.007 0.000 0.982 393 Y HN 0.302 nan 8.280 nan 0.000 0.515 394 S N 0.484 116.219 115.700 0.057 0.000 2.370 394 S HA -0.203 4.267 4.470 0.000 0.000 0.226 394 S C 2.063 176.772 174.600 0.182 0.000 1.033 394 S CA 1.725 59.932 58.200 0.011 0.000 1.011 394 S CB -0.534 62.637 63.200 -0.048 0.000 0.852 394 S HN 0.498 nan 8.310 nan 0.000 0.457 395 I N 1.133 121.863 120.570 0.267 0.000 2.226 395 I HA -0.203 3.967 4.170 0.000 0.000 0.245 395 I C 2.670 178.795 176.117 0.013 0.000 1.100 395 I CA 1.196 62.633 61.300 0.230 0.000 1.374 395 I CB -0.286 37.824 38.000 0.183 0.000 1.057 395 I HN 0.185 nan 8.210 nan 0.000 0.413 396 R N 0.350 120.822 120.500 -0.046 0.000 2.096 396 R HA -0.188 4.152 4.340 0.000 0.000 0.235 396 R C 2.313 178.499 176.300 -0.190 0.000 1.127 396 R CA 1.345 57.367 56.100 -0.129 0.000 0.968 396 R CB -0.301 29.950 30.300 -0.083 0.000 0.861 396 R HN 0.508 nan 8.270 nan 0.000 0.440 397 Q N -0.503 119.165 119.800 -0.220 0.000 2.079 397 Q HA -0.170 4.170 4.340 0.000 0.000 0.200 397 Q C 1.857 177.847 176.000 -0.017 0.000 0.974 397 Q CA 1.342 57.041 55.803 -0.173 0.000 0.840 397 Q CB -0.154 28.435 28.738 -0.247 0.000 0.898 397 Q HN 0.249 nan 8.270 nan 0.000 0.430 398 F N 1.150 121.031 119.950 -0.115 0.000 2.134 398 F HA -0.153 4.374 4.527 0.000 0.000 0.299 398 F C 2.120 177.723 175.800 -0.329 0.000 1.097 398 F CA 1.200 59.169 58.000 -0.051 0.000 1.264 398 F CB -0.382 38.660 39.000 0.071 0.000 1.001 398 F HN -0.005 nan 8.300 nan 0.000 0.479 399 A N -0.129 122.255 122.820 -0.726 0.000 1.902 399 A HA -0.253 4.067 4.320 0.000 0.000 0.217 399 A C 2.254 179.520 177.584 -0.529 0.000 1.181 399 A CA 1.823 53.149 52.037 -1.186 0.000 0.623 399 A CB -1.073 17.260 19.000 -1.111 0.000 0.818 399 A HN 0.549 nan 8.150 nan 0.000 0.443 400 E N -1.556 118.462 120.200 -0.304 0.000 2.085 400 E HA -0.257 4.093 4.350 0.000 0.000 0.194 400 E C 1.858 178.389 176.600 -0.115 0.000 0.994 400 E CA 1.623 57.922 56.400 -0.167 0.000 0.801 400 E CB -0.339 29.299 29.700 -0.103 0.000 0.743 400 E HN 0.723 nan 8.360 nan 0.000 0.453 401 Y N 1.345 121.510 120.300 -0.225 0.000 2.114 401 Y HA -0.149 4.401 4.550 0.000 0.000 0.284 401 Y C 2.197 177.971 175.900 -0.210 0.000 1.143 401 Y CA 1.636 59.635 58.100 -0.170 0.000 1.135 401 Y CB -0.237 38.152 38.460 -0.118 0.000 0.980 401 Y HN -0.099 nan 8.280 nan 0.000 0.499 402 R N 0.456 120.559 120.500 -0.661 0.000 2.105 402 R HA -0.184 4.156 4.340 0.000 0.000 0.239 402 R C 2.057 178.106 176.300 -0.418 0.000 1.135 402 R CA 1.864 57.522 56.100 -0.736 0.000 0.967 402 R CB -0.514 29.358 30.300 -0.715 0.000 0.861 402 R HN 0.616 nan 8.270 nan 0.000 0.442 403 Q N -0.100 119.525 119.800 -0.292 0.000 2.435 403 Q HA -0.032 4.309 4.340 0.000 0.000 0.207 403 Q C 1.502 177.410 176.000 -0.152 0.000 0.956 403 Q CA 0.700 56.394 55.803 -0.182 0.000 0.917 403 Q CB 0.179 28.831 28.738 -0.142 0.000 0.997 403 Q HN 0.254 nan 8.270 nan 0.000 0.497 404 K N 0.081 120.380 120.400 -0.169 0.000 2.365 404 K HA 0.065 4.385 4.320 0.000 0.000 0.197 404 K C 0.652 177.190 176.600 -0.104 0.000 1.042 404 K CA 0.288 56.511 56.287 -0.107 0.000 0.987 404 K CB 0.326 32.791 32.500 -0.058 0.000 0.779 404 K HN 0.159 nan 8.250 nan 0.000 0.484 408 P HA 0.260 nan 4.420 nan 0.000 0.255 408 P C 0.541 177.837 177.300 -0.006 0.000 1.248 408 P CA 0.042 63.138 63.100 -0.006 0.000 0.807 408 P CB 0.512 32.211 31.700 -0.002 0.000 1.150 409 L N 0.000 121.219 121.223 -0.007 0.000 2.949 409 L HA 0.000 4.340 4.340 0.000 0.000 0.249 409 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 409 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502