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 1imh_1_D DATA FIRST_RESID 188 DATA SEQUENCE KKSPMLCGQY PVKSEGKELK IVVQPETQHR ARYLTEGSRG SVKDRTQQGF DATA SEQUENCE PTVKLEGHNE PVVLQVFVGN DSGRVKPHGF YQACRVTGRN TTPCKEVDIE DATA SEQUENCE GTTVIEVGLD PSNNMTLAVD CVGILKLRNA DVEARIGIAG SKKKSTRARL DATA SEQUENCE VFRVNIMRKD GSTLTLQTPS SPILCTQPAG VPEILKKSLH SCSVKGEEEV DATA SEQUENCE FLIGKNFLKG TKVIFQENVS DENSWKSEAE IDMELFHQNH LIVKVPPYHD DATA SEQUENCE QHITLPVSVG IYVVTNAGRS HDVQPFTYTP D 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 188 K HA 0.000 nan 4.320 nan 0.000 0.191 188 K C 0.000 176.590 176.600 -0.017 0.000 0.988 188 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 188 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 189 K N 1.320 121.709 120.400 -0.018 0.000 2.366 189 K HA -0.036 4.285 4.320 0.000 0.000 0.198 189 K C -0.290 176.301 176.600 -0.014 0.000 1.044 189 K CA 1.619 57.899 56.287 -0.011 0.000 0.973 189 K CB -0.396 32.101 32.500 -0.006 0.000 0.767 189 K HN 1.109 nan 8.250 nan 0.000 0.475 190 S N -1.131 114.553 115.700 -0.026 0.000 3.787 190 S HA -0.080 4.390 4.470 0.000 0.000 0.321 190 S C -2.378 172.209 174.600 -0.022 0.000 1.119 190 S CA 0.009 58.189 58.200 -0.033 0.000 0.918 190 S CB -2.659 60.523 63.200 -0.029 0.000 0.913 190 S HN 0.175 nan 8.310 nan 0.000 0.506 191 P HA 0.239 nan 4.420 nan 0.000 0.265 191 P C 0.945 178.279 177.300 0.056 0.000 1.193 191 P CA 0.023 63.150 63.100 0.044 0.000 0.765 191 P CB 0.269 31.998 31.700 0.048 0.000 0.823 192 M N 2.434 122.089 119.600 0.091 0.000 2.274 192 M HA -0.047 4.433 4.480 0.000 0.000 0.377 192 M C 0.228 176.595 176.300 0.111 0.000 1.428 192 M CA 0.751 56.090 55.300 0.065 0.000 0.907 192 M CB -0.207 32.427 32.600 0.058 0.000 1.974 192 M HN 0.228 nan 8.290 nan 0.000 0.479 193 L N 2.737 123.954 121.223 -0.010 0.000 2.187 193 L HA -0.173 4.167 4.340 0.000 0.000 0.213 193 L C 2.185 179.129 176.870 0.122 0.000 1.100 193 L CA 1.011 55.821 54.840 -0.050 0.000 0.765 193 L CB -0.562 41.291 42.059 -0.344 0.000 0.904 193 L HN 0.972 nan 8.230 nan 0.000 0.437 194 C N -0.044 119.312 119.300 0.094 0.000 2.539 194 C HA 0.160 4.620 4.460 0.000 0.000 0.268 194 C C 1.794 176.837 174.990 0.087 0.000 1.395 194 C CA -0.464 58.610 59.018 0.095 0.000 1.757 194 C CB -1.523 26.237 27.740 0.034 0.000 1.851 194 C HN 0.511 nan 8.230 nan 0.000 0.545 195 G N 0.794 109.659 108.800 0.107 0.000 2.614 195 G HA2 0.299 4.259 3.960 0.000 0.000 0.239 195 G HA3 0.299 4.259 3.960 0.000 0.000 0.239 195 G C -0.234 174.402 174.900 -0.439 0.000 1.240 195 G CA -0.121 44.855 45.100 -0.207 0.000 0.842 195 G HN 0.381 nan 8.290 nan 0.000 0.584 196 Q N 0.229 119.720 119.800 -0.514 0.000 2.288 196 Q HA 0.327 4.667 4.340 0.000 0.000 0.258 196 Q C -1.223 174.432 176.000 -0.576 0.000 0.957 196 Q CA 0.282 55.878 55.803 -0.346 0.000 0.919 196 Q CB 1.222 29.846 28.738 -0.190 0.000 1.185 196 Q HN 0.556 nan 8.270 nan 0.000 0.408 197 Y N 1.585 121.907 120.300 0.036 0.000 2.553 197 Y HA 0.474 5.024 4.550 0.000 0.000 0.347 197 Y C -1.930 173.989 175.900 0.031 0.000 1.019 197 Y CA -2.113 56.008 58.100 0.035 0.000 1.032 197 Y CB 1.612 40.099 38.460 0.045 0.000 1.284 197 Y HN 0.493 nan 8.280 nan 0.000 0.466 198 P HA 0.191 nan 4.420 nan 0.000 0.281 198 P C 0.384 177.744 177.300 0.100 0.000 1.264 198 P CA -0.462 62.703 63.100 0.108 0.000 0.824 198 P CB 2.530 34.278 31.700 0.078 0.000 1.092 199 V N 0.594 120.549 119.914 0.068 0.000 2.346 199 V HA -0.031 4.089 4.120 0.000 0.000 0.244 199 V C 0.934 177.052 176.094 0.040 0.000 1.037 199 V CA 1.683 64.014 62.300 0.052 0.000 1.029 199 V CB -0.563 31.284 31.823 0.039 0.000 0.663 199 V HN 0.758 nan 8.190 nan 0.000 0.454 200 K N -0.059 120.364 120.400 0.038 0.000 2.340 200 K HA 0.733 5.054 4.320 0.000 0.000 0.244 200 K C -0.885 175.737 176.600 0.038 0.000 0.973 200 K CA -0.233 56.073 56.287 0.032 0.000 0.828 200 K CB 2.091 34.606 32.500 0.024 0.000 1.226 200 K HN 0.149 nan 8.250 nan 0.000 0.437 201 S N 0.383 116.105 115.700 0.037 0.000 2.714 201 S HA 0.085 4.556 4.470 0.000 0.000 0.284 201 S C -1.345 173.278 174.600 0.039 0.000 1.019 201 S CA -0.446 57.777 58.200 0.038 0.000 0.856 201 S CB 0.498 63.726 63.200 0.047 0.000 1.075 201 S HN 0.887 nan 8.310 nan 0.000 0.455 202 E N 1.508 121.729 120.200 0.035 0.000 2.440 202 E HA -0.217 4.133 4.350 0.000 0.000 0.246 202 E C 0.753 177.375 176.600 0.037 0.000 1.165 202 E CA 0.874 57.295 56.400 0.035 0.000 0.726 202 E CB -2.066 27.659 29.700 0.042 0.000 1.271 202 E HN 1.973 nan 8.360 nan 0.000 0.397 203 G N 0.325 109.143 108.800 0.031 0.000 2.198 203 G HA2 -0.357 3.603 3.960 0.000 0.000 0.260 203 G HA3 -0.357 3.603 3.960 0.000 0.000 0.260 203 G C -0.078 174.846 174.900 0.039 0.000 1.025 203 G CA 0.990 46.108 45.100 0.030 0.000 0.769 203 G HN 0.298 nan 8.290 nan 0.000 0.507 204 K N -0.320 120.105 120.400 0.043 0.000 2.427 204 K HA 0.624 4.944 4.320 0.000 0.000 0.252 204 K C -0.607 176.010 176.600 0.029 0.000 0.931 204 K CA -0.753 55.563 56.287 0.048 0.000 0.793 204 K CB 2.598 35.137 32.500 0.066 0.000 1.211 204 K HN 0.216 nan 8.250 nan 0.000 0.426 205 E N 2.499 122.711 120.200 0.019 0.000 2.266 205 E HA 0.347 4.698 4.350 0.000 0.000 0.268 205 E C -1.714 174.881 176.600 -0.008 0.000 0.879 205 E CA -1.002 55.403 56.400 0.008 0.000 0.762 205 E CB 1.557 31.261 29.700 0.006 0.000 1.199 205 E HN 0.297 nan 8.360 nan 0.000 0.422 206 L N 5.217 126.432 121.223 -0.012 0.000 2.337 206 L HA 0.362 4.702 4.340 0.000 0.000 0.269 206 L C -1.037 175.809 176.870 -0.039 0.000 1.018 206 L CA -0.263 54.556 54.840 -0.034 0.000 0.876 206 L CB 0.317 42.363 42.059 -0.022 0.000 1.236 206 L HN 0.386 nan 8.230 nan 0.000 0.436 207 K N 3.908 124.272 120.400 -0.059 0.000 2.156 207 K HA 0.605 4.925 4.320 0.000 0.000 0.254 207 K C -0.827 175.706 176.600 -0.112 0.000 0.950 207 K CA -0.762 55.489 56.287 -0.060 0.000 0.849 207 K CB 2.002 34.479 32.500 -0.039 0.000 1.100 207 K HN 0.448 nan 8.250 nan 0.000 0.434 208 I N 3.845 124.359 120.570 -0.093 0.000 2.291 208 I HA -0.006 4.164 4.170 0.000 0.000 0.292 208 I C 1.035 177.103 176.117 -0.081 0.000 1.064 208 I CA -0.578 60.645 61.300 -0.128 0.000 1.269 208 I CB 1.322 39.292 38.000 -0.050 0.000 1.418 208 I HN 0.566 nan 8.210 nan 0.000 0.485 209 V N 7.203 127.060 119.914 -0.095 0.000 2.323 209 V HA -0.088 4.032 4.120 0.000 0.000 0.244 209 V C 0.716 176.787 176.094 -0.038 0.000 1.041 209 V CA 1.025 63.291 62.300 -0.057 0.000 1.025 209 V CB -0.173 31.616 31.823 -0.057 0.000 0.656 209 V HN 0.522 nan 8.190 nan 0.000 0.451 210 V N 1.874 121.763 119.914 -0.041 0.000 2.325 210 V HA 0.347 4.467 4.120 0.000 0.000 0.280 210 V C -0.234 175.862 176.094 0.004 0.000 1.016 210 V CA -0.844 61.447 62.300 -0.014 0.000 0.818 210 V CB 1.266 33.086 31.823 -0.004 0.000 1.019 210 V HN 0.315 nan 8.190 nan 0.000 0.434 211 Q N 5.857 125.665 119.800 0.012 0.000 2.428 211 Q HA 0.191 4.531 4.340 0.000 0.000 0.276 211 Q C -2.126 173.896 176.000 0.037 0.000 1.059 211 Q CA -0.972 54.851 55.803 0.034 0.000 0.923 211 Q CB 0.799 29.551 28.738 0.022 0.000 1.283 211 Q HN 0.441 nan 8.270 nan 0.000 0.447 212 P HA 0.028 nan 4.420 nan 0.000 0.276 212 P C -0.489 176.817 177.300 0.009 0.000 1.252 212 P CA -0.314 62.805 63.100 0.032 0.000 0.802 212 P CB 0.573 32.288 31.700 0.025 0.000 1.035 213 E N -0.467 119.735 120.200 0.003 0.000 2.458 213 E HA -0.027 4.323 4.350 0.000 0.000 0.264 213 E C 0.698 177.301 176.600 0.004 0.000 1.097 213 E CA 0.005 56.407 56.400 0.004 0.000 0.973 213 E CB -0.538 29.172 29.700 0.017 0.000 0.963 213 E HN 0.446 nan 8.360 nan 0.000 0.451 214 T N -0.980 113.575 114.554 0.001 0.000 3.085 214 T HA -0.140 4.210 4.350 0.000 0.000 0.263 214 T C 0.608 175.306 174.700 -0.002 0.000 1.127 214 T CA 0.780 62.880 62.100 -0.002 0.000 1.103 214 T CB 0.004 68.871 68.868 -0.002 0.000 0.921 214 T HN 0.586 nan 8.240 nan 0.000 0.510 215 Q N -0.135 119.669 119.800 0.007 0.000 2.309 215 Q HA 0.471 4.811 4.340 0.000 0.000 0.273 215 Q C -2.118 173.913 176.000 0.051 0.000 1.040 215 Q CA -0.884 54.923 55.803 0.008 0.000 0.834 215 Q CB 1.688 30.420 28.738 -0.011 0.000 1.345 215 Q HN 0.555 nan 8.270 nan 0.000 0.414 216 H N 1.934 120.956 119.070 -0.081 0.000 3.096 216 H HA 0.328 4.884 4.556 0.000 0.000 0.335 216 H C -1.565 173.705 175.328 -0.096 0.000 0.990 216 H CA -0.589 55.411 56.048 -0.079 0.000 1.393 216 H CB 1.188 30.898 29.762 -0.086 0.000 1.742 216 H HN 0.646 nan 8.280 nan 0.000 0.501 217 R N 4.263 124.518 120.500 -0.407 0.000 2.343 217 R HA 0.460 4.800 4.340 0.000 0.000 0.326 217 R C -0.428 175.731 176.300 -0.235 0.000 1.055 217 R CA 0.060 56.005 56.100 -0.259 0.000 0.961 217 R CB -0.004 30.174 30.300 -0.204 0.000 0.978 217 R HN 0.657 nan 8.270 nan 0.000 0.443 218 A N 5.044 127.804 122.820 -0.100 0.000 2.466 218 A HA 0.245 4.565 4.320 0.000 0.000 0.238 218 A C -0.185 177.370 177.584 -0.048 0.000 1.074 218 A CA 0.021 52.040 52.037 -0.030 0.000 0.774 218 A CB 0.441 19.445 19.000 0.007 0.000 1.015 218 A HN 0.865 nan 8.150 nan 0.000 0.498 219 R N -0.299 120.192 120.500 -0.015 0.000 2.807 219 R HA 0.432 4.772 4.340 0.000 0.000 0.276 219 R C -1.438 174.866 176.300 0.006 0.000 0.979 219 R CA -0.621 55.481 56.100 0.004 0.000 0.928 219 R CB 1.314 31.644 30.300 0.049 0.000 1.191 219 R HN 0.739 nan 8.270 nan 0.000 0.471 220 Y N 1.042 121.371 120.300 0.049 0.000 2.330 220 Y HA -0.022 4.528 4.550 0.000 0.000 0.341 220 Y C 1.696 177.621 175.900 0.042 0.000 1.278 220 Y CA 0.299 58.427 58.100 0.046 0.000 1.453 220 Y CB 0.623 39.102 38.460 0.032 0.000 1.342 220 Y HN 0.523 nan 8.280 nan 0.000 0.590 221 L N 0.704 122.063 121.223 0.228 0.000 2.141 221 L HA -0.153 4.187 4.340 0.000 0.000 0.209 221 L C 2.192 179.128 176.870 0.110 0.000 1.094 221 L CA 1.820 56.739 54.840 0.132 0.000 0.763 221 L CB -0.431 41.690 42.059 0.103 0.000 0.908 221 L HN 0.957 nan 8.230 nan 0.000 0.437 222 T N -2.629 111.993 114.554 0.114 0.000 2.962 222 T HA -0.172 4.178 4.350 0.000 0.000 0.270 222 T C 0.942 175.679 174.700 0.062 0.000 1.088 222 T CA 0.240 62.375 62.100 0.058 0.000 1.127 222 T CB -0.389 68.485 68.868 0.010 0.000 0.883 222 T HN 0.275 nan 8.240 nan 0.000 0.493 223 E N 1.399 121.661 120.200 0.104 0.000 2.415 223 E HA 0.374 4.724 4.350 0.000 0.000 0.263 223 E C 1.307 177.946 176.600 0.065 0.000 0.995 223 E CA 0.423 56.878 56.400 0.091 0.000 0.915 223 E CB 0.456 30.236 29.700 0.133 0.000 0.951 223 E HN 0.274 nan 8.360 nan 0.000 0.449 224 G N 3.088 111.916 108.800 0.047 0.000 2.403 224 G HA2 -0.169 3.792 3.960 0.000 0.000 0.216 224 G HA3 -0.169 3.792 3.960 0.000 0.000 0.216 224 G C 0.668 175.591 174.900 0.039 0.000 1.154 224 G CA 0.498 45.620 45.100 0.038 0.000 0.784 224 G HN 0.562 nan 8.290 nan 0.000 0.538 225 S N 0.746 116.470 115.700 0.040 0.000 2.537 225 S HA 0.338 4.808 4.470 0.000 0.000 0.286 225 S C 0.101 174.730 174.600 0.047 0.000 1.299 225 S CA -0.277 57.945 58.200 0.038 0.000 1.067 225 S CB 0.243 63.461 63.200 0.028 0.000 0.864 225 S HN 0.200 nan 8.310 nan 0.000 0.494 226 R N 4.056 124.587 120.500 0.052 0.000 2.585 226 R HA 0.293 4.633 4.340 0.000 0.000 0.278 226 R C 0.267 176.620 176.300 0.087 0.000 1.663 226 R CA -0.357 55.784 56.100 0.067 0.000 1.592 226 R CB 0.743 31.077 30.300 0.057 0.000 1.200 226 R HN 0.720 nan 8.270 nan 0.000 0.611 227 G N 0.236 109.102 108.800 0.110 0.000 2.400 227 G HA2 0.205 4.165 3.960 0.000 0.000 0.301 227 G HA3 0.205 4.165 3.960 0.000 0.000 0.301 227 G C 0.088 175.134 174.900 0.243 0.000 1.154 227 G CA -0.159 45.036 45.100 0.158 0.000 0.852 227 G HN 0.294 nan 8.290 nan 0.000 0.511 228 S N -0.194 115.644 115.700 0.229 0.000 2.608 228 S HA 0.294 4.764 4.470 0.000 0.000 0.261 228 S C 0.384 175.095 174.600 0.186 0.000 1.314 228 S CA -0.552 57.764 58.200 0.193 0.000 0.992 228 S CB 0.818 64.171 63.200 0.254 0.000 0.935 228 S HN 0.471 nan 8.310 nan 0.000 0.564 229 V N 4.622 124.512 119.914 -0.040 0.000 2.432 229 V HA 0.306 4.426 4.120 0.000 0.000 0.271 229 V C 0.647 176.789 176.094 0.080 0.000 1.046 229 V CA -0.450 61.721 62.300 -0.215 0.000 0.945 229 V CB 0.813 32.411 31.823 -0.375 0.000 0.992 229 V HN 0.786 nan 8.190 nan 0.000 0.471 230 K N 3.273 123.697 120.400 0.040 0.000 2.488 230 K HA 0.379 4.699 4.320 0.000 0.000 0.255 230 K C -0.131 176.428 176.600 -0.068 0.000 1.036 230 K CA -0.488 55.724 56.287 -0.125 0.000 0.990 230 K CB 0.815 33.213 32.500 -0.169 0.000 1.304 230 K HN 0.902 nan 8.250 nan 0.000 0.505 231 D N -1.538 118.789 120.400 -0.121 0.000 2.567 231 D HA 0.203 4.843 4.640 0.000 0.000 0.275 231 D C 0.703 176.973 176.300 -0.049 0.000 1.195 231 D CA -0.634 53.334 54.000 -0.053 0.000 1.087 231 D CB 0.600 41.370 40.800 -0.051 0.000 1.165 231 D HN 0.248 nan 8.370 nan 0.000 0.609 232 R N -1.356 119.125 120.500 -0.032 0.000 2.236 232 R HA 0.036 4.376 4.340 0.000 0.000 0.208 232 R C 1.299 177.578 176.300 -0.035 0.000 1.036 232 R CA 1.309 57.394 56.100 -0.026 0.000 1.001 232 R CB -0.327 29.964 30.300 -0.015 0.000 0.896 232 R HN 0.662 nan 8.270 nan 0.000 0.464 233 T N -1.973 112.553 114.554 -0.048 0.000 3.107 233 T HA 0.061 4.412 4.350 0.000 0.000 0.249 233 T C 0.684 175.343 174.700 -0.069 0.000 1.096 233 T CA -0.291 61.779 62.100 -0.049 0.000 1.012 233 T CB 0.394 69.235 68.868 -0.045 0.000 0.977 233 T HN 0.012 nan 8.240 nan 0.000 0.527 234 Q N -0.481 119.264 119.800 -0.092 0.000 2.284 234 Q HA -0.254 4.086 4.340 0.000 0.000 0.205 234 Q C 0.946 176.848 176.000 -0.163 0.000 0.682 234 Q CA 1.692 57.423 55.803 -0.119 0.000 1.401 234 Q CB -1.679 27.014 28.738 -0.076 0.000 1.643 234 Q HN 0.630 nan 8.270 nan 0.000 0.717 235 Q N -0.290 119.419 119.800 -0.152 0.000 2.282 235 Q HA 0.394 4.734 4.340 0.000 0.000 0.206 235 Q C 0.619 176.499 176.000 -0.199 0.000 0.878 235 Q CA 0.916 56.631 55.803 -0.146 0.000 0.944 235 Q CB 0.825 29.517 28.738 -0.077 0.000 1.100 235 Q HN 0.448 nan 8.270 nan 0.000 0.509 236 G N -1.686 106.920 108.800 -0.323 0.000 2.772 236 G HA2 0.541 4.501 3.960 0.000 0.000 0.284 236 G HA3 0.541 4.501 3.960 0.000 0.000 0.284 236 G C -1.509 172.956 174.900 -0.724 0.000 1.217 236 G CA -0.650 44.241 45.100 -0.349 0.000 0.831 236 G HN 0.051 nan 8.290 nan 0.000 0.523 237 F N 0.613 120.564 119.950 0.002 0.000 2.629 237 F HA 0.587 5.114 4.527 0.000 0.000 0.316 237 F C -2.117 173.683 175.800 0.001 0.000 1.081 237 F CA -2.072 55.931 58.000 0.004 0.000 0.954 237 F CB 2.245 41.249 39.000 0.006 0.000 1.337 237 F HN 0.150 nan 8.300 nan 0.000 0.474 238 P HA 0.092 nan 4.420 nan 0.000 0.265 238 P C -0.895 176.445 177.300 0.068 0.000 1.193 238 P CA 0.045 63.220 63.100 0.125 0.000 0.765 238 P CB 0.584 32.397 31.700 0.189 0.000 0.823 239 T N 1.934 116.474 114.554 -0.024 0.000 2.812 239 T HA 0.402 4.752 4.350 0.000 0.000 0.282 239 T C -0.241 174.325 174.700 -0.222 0.000 0.990 239 T CA -0.747 61.296 62.100 -0.095 0.000 0.960 239 T CB 1.705 70.550 68.868 -0.039 0.000 0.948 239 T HN 0.306 nan 8.240 nan 0.000 0.438 240 V N 2.590 122.301 119.914 -0.339 0.000 2.581 240 V HA 0.770 4.890 4.120 0.000 0.000 0.303 240 V C -0.718 175.235 176.094 -0.235 0.000 1.041 240 V CA -0.800 61.251 62.300 -0.414 0.000 0.907 240 V CB 1.676 33.031 31.823 -0.780 0.000 0.994 240 V HN 0.907 nan 8.190 nan 0.000 0.442 241 K N 4.674 124.969 120.400 -0.176 0.000 2.371 241 K HA 0.604 4.924 4.320 0.000 0.000 0.251 241 K C -1.913 174.635 176.600 -0.087 0.000 0.934 241 K CA -0.885 55.338 56.287 -0.107 0.000 0.798 241 K CB 1.935 34.391 32.500 -0.074 0.000 1.204 241 K HN 0.596 nan 8.250 nan 0.000 0.427 242 L N 3.963 125.149 121.223 -0.062 0.000 2.356 242 L HA 0.354 4.694 4.340 0.000 0.000 0.264 242 L C -0.927 175.939 176.870 -0.006 0.000 1.029 242 L CA 0.061 54.874 54.840 -0.045 0.000 0.897 242 L CB 0.839 42.858 42.059 -0.066 0.000 1.256 242 L HN 0.631 nan 8.230 nan 0.000 0.444 243 E N 2.864 123.063 120.200 -0.000 0.000 2.319 243 E HA 0.604 4.954 4.350 0.000 0.000 0.268 243 E C 0.628 177.254 176.600 0.043 0.000 1.050 243 E CA -0.052 56.359 56.400 0.018 0.000 0.878 243 E CB 0.895 30.599 29.700 0.006 0.000 1.066 243 E HN 0.790 nan 8.360 nan 0.000 0.406 244 G N 1.894 110.725 108.800 0.051 0.000 2.182 244 G HA2 -0.278 3.682 3.960 0.000 0.000 0.248 244 G HA3 -0.278 3.682 3.960 0.000 0.000 0.248 244 G C -0.422 174.557 174.900 0.131 0.000 1.042 244 G CA 0.788 45.927 45.100 0.064 0.000 0.775 244 G HN 0.769 nan 8.290 nan 0.000 0.501 245 H N -1.356 117.710 119.070 -0.006 0.000 3.016 245 H HA 0.467 5.023 4.556 0.000 0.000 0.289 245 H C -0.836 174.488 175.328 -0.008 0.000 1.224 245 H CA -0.575 55.470 56.048 -0.005 0.000 1.485 245 H CB 0.823 30.582 29.762 -0.005 0.000 1.999 245 H HN 0.009 nan 8.280 nan 0.000 0.511 246 N N 2.791 121.485 118.700 -0.009 0.000 2.588 246 N HA 0.123 4.863 4.740 0.000 0.000 0.298 246 N C -1.166 174.385 175.510 0.067 0.000 1.718 246 N CA -0.008 53.078 53.050 0.060 0.000 0.888 246 N CB 0.936 39.416 38.487 -0.011 0.000 1.389 246 N HN 0.568 nan 8.380 nan 0.000 0.491 247 E N 0.338 120.680 120.200 0.236 0.000 2.339 247 E HA 0.509 4.859 4.350 0.000 0.000 0.262 247 E C -2.474 174.229 176.600 0.172 0.000 0.934 247 E CA -1.848 54.656 56.400 0.173 0.000 0.802 247 E CB 1.561 31.375 29.700 0.189 0.000 1.275 247 E HN 0.049 nan 8.360 nan 0.000 0.427 248 P HA 0.097 nan 4.420 nan 0.000 0.276 248 P C -1.029 176.292 177.300 0.034 0.000 1.235 248 P CA -0.110 63.019 63.100 0.048 0.000 0.772 248 P CB 0.771 32.489 31.700 0.030 0.000 0.871 249 V N 5.362 125.269 119.914 -0.011 0.000 2.668 249 V HA 0.252 4.373 4.120 0.000 0.000 0.304 249 V C -0.277 175.792 176.094 -0.042 0.000 1.071 249 V CA -1.038 61.232 62.300 -0.050 0.000 0.894 249 V CB 2.325 34.055 31.823 -0.154 0.000 1.008 249 V HN 0.445 nan 8.190 nan 0.000 0.425 250 V N 5.681 125.578 119.914 -0.028 0.000 2.585 250 V HA 0.525 4.645 4.120 0.000 0.000 0.296 250 V C -0.205 175.881 176.094 -0.014 0.000 1.035 250 V CA -0.107 62.183 62.300 -0.016 0.000 1.084 250 V CB 1.071 32.889 31.823 -0.008 0.000 0.953 250 V HN 0.958 nan 8.190 nan 0.000 0.483 251 L N 5.348 126.572 121.223 0.003 0.000 2.289 251 L HA 0.534 4.874 4.340 0.000 0.000 0.285 251 L C 0.083 176.991 176.870 0.063 0.000 1.049 251 L CA 0.207 55.065 54.840 0.030 0.000 0.804 251 L CB 1.285 43.365 42.059 0.035 0.000 1.195 251 L HN 0.887 nan 8.230 nan 0.000 0.428 252 Q N 3.801 123.651 119.800 0.083 0.000 2.274 252 Q HA 0.720 5.061 4.340 0.000 0.000 0.260 252 Q C -1.403 174.672 176.000 0.125 0.000 0.974 252 Q CA -0.914 54.949 55.803 0.100 0.000 0.876 252 Q CB 2.687 31.482 28.738 0.095 0.000 1.297 252 Q HN 0.549 nan 8.270 nan 0.000 0.446 253 V N 2.991 122.960 119.914 0.092 0.000 2.841 253 V HA 0.683 4.803 4.120 0.000 0.000 0.310 253 V C -0.950 175.175 176.094 0.052 0.000 1.090 253 V CA -0.874 61.387 62.300 -0.065 0.000 0.930 253 V CB 1.422 33.168 31.823 -0.127 0.000 1.014 253 V HN 0.769 nan 8.190 nan 0.000 0.425 254 F N 1.831 121.671 119.950 -0.182 0.000 2.693 254 F HA 0.824 5.351 4.527 0.000 0.000 0.309 254 F C -1.214 174.511 175.800 -0.125 0.000 1.129 254 F CA -1.272 56.658 58.000 -0.115 0.000 0.948 254 F CB 1.366 40.328 39.000 -0.063 0.000 1.315 254 F HN 0.188 nan 8.300 nan 0.000 0.447 255 V N 2.677 122.646 119.914 0.091 0.000 2.432 255 V HA 0.661 4.781 4.120 0.000 0.000 0.271 255 V C 0.583 176.795 176.094 0.196 0.000 1.046 255 V CA 0.427 62.739 62.300 0.020 0.000 0.945 255 V CB 0.353 32.215 31.823 0.065 0.000 0.992 255 V HN 1.121 nan 8.190 nan 0.000 0.471 256 G N 3.750 112.582 108.800 0.052 0.000 2.735 256 G HA2 0.501 4.461 3.960 0.000 0.000 0.301 256 G HA3 0.501 4.461 3.960 0.000 0.000 0.301 256 G C -0.288 174.742 174.900 0.217 0.000 1.279 256 G CA -1.052 44.159 45.100 0.185 0.000 1.019 256 G HN 0.794 nan 8.290 nan 0.000 0.497 257 N N -0.329 118.449 118.700 0.131 0.000 2.237 257 N HA -0.007 4.733 4.740 0.000 0.000 0.222 257 N C 0.730 176.297 175.510 0.095 0.000 1.311 257 N CA 0.431 53.498 53.050 0.029 0.000 0.880 257 N CB 0.514 38.974 38.487 -0.045 0.000 1.106 257 N HN 0.518 nan 8.380 nan 0.000 0.435 258 D N -2.483 117.974 120.400 0.094 0.000 2.317 258 D HA -0.028 4.612 4.640 0.000 0.000 0.211 258 D C -0.236 176.089 176.300 0.041 0.000 0.966 258 D CA 0.579 54.628 54.000 0.082 0.000 0.876 258 D CB -0.307 40.551 40.800 0.097 0.000 0.927 258 D HN 0.618 nan 8.370 nan 0.000 0.519 259 S N -2.955 112.763 115.700 0.030 0.000 2.595 259 S HA 0.590 5.061 4.470 0.000 0.000 0.270 259 S C 0.227 174.838 174.600 0.018 0.000 1.145 259 S CA -0.439 57.774 58.200 0.022 0.000 0.825 259 S CB 1.566 64.778 63.200 0.020 0.000 1.107 259 S HN 0.957 nan 8.310 nan 0.000 0.461 260 G N 1.446 110.257 108.800 0.018 0.000 2.508 260 G HA2 -0.094 3.866 3.960 0.000 0.000 0.220 260 G HA3 -0.094 3.866 3.960 0.000 0.000 0.220 260 G C -0.966 173.948 174.900 0.023 0.000 1.287 260 G CA -0.501 44.609 45.100 0.017 0.000 0.916 260 G HN 0.960 nan 8.290 nan 0.000 0.574 261 R N -0.145 120.368 120.500 0.022 0.000 2.316 261 R HA 0.391 4.731 4.340 0.000 0.000 0.314 261 R C 0.412 176.742 176.300 0.049 0.000 1.069 261 R CA -0.383 55.735 56.100 0.031 0.000 0.959 261 R CB 0.982 31.294 30.300 0.020 0.000 0.987 261 R HN 0.443 nan 8.270 nan 0.000 0.446 262 V N 4.990 124.947 119.914 0.073 0.000 2.506 262 V HA -0.106 4.014 4.120 0.000 0.000 0.296 262 V C 0.508 176.689 176.094 0.145 0.000 1.004 262 V CA 1.024 63.388 62.300 0.107 0.000 1.150 262 V CB -0.345 31.557 31.823 0.132 0.000 0.911 262 V HN 0.677 nan 8.190 nan 0.000 0.476 263 K N 6.885 127.370 120.400 0.142 0.000 2.464 263 K HA 0.475 4.795 4.320 0.000 0.000 0.253 263 K C -2.756 173.970 176.600 0.210 0.000 0.933 263 K CA -1.905 54.465 56.287 0.138 0.000 0.801 263 K CB 2.745 35.279 32.500 0.057 0.000 1.271 263 K HN 0.299 nan 8.250 nan 0.000 0.430 264 P HA -0.089 nan 4.420 nan 0.000 0.268 264 P C -0.597 176.827 177.300 0.207 0.000 1.204 264 P CA 0.131 63.412 63.100 0.302 0.000 0.768 264 P CB 0.432 32.184 31.700 0.087 0.000 0.842 265 H N 2.198 121.378 119.070 0.182 0.000 3.016 265 H HA -0.011 4.545 4.556 0.000 0.000 0.345 265 H C 1.640 177.005 175.328 0.060 0.000 1.066 265 H CA 1.536 57.682 56.048 0.163 0.000 1.390 265 H CB 0.611 30.536 29.762 0.272 0.000 1.344 265 H HN 0.599 nan 8.280 nan 0.000 0.605 266 G N 2.934 111.825 108.800 0.152 0.000 2.744 266 G HA2 -0.090 3.870 3.960 0.000 0.000 0.211 266 G HA3 -0.090 3.870 3.960 0.000 0.000 0.211 266 G C 0.843 175.549 174.900 -0.323 0.000 1.146 266 G CA -0.096 44.903 45.100 -0.168 0.000 0.787 266 G HN 0.510 nan 8.290 nan 0.000 0.534 267 F N -0.988 119.079 119.950 0.195 0.000 2.704 267 F HA 0.459 4.987 4.527 0.000 0.000 0.304 267 F C -0.129 175.328 175.800 -0.572 0.000 1.094 267 F CA -0.676 57.169 58.000 -0.258 0.000 1.275 267 F CB 0.477 39.218 39.000 -0.430 0.000 1.073 267 F HN -0.104 nan 8.300 nan 0.000 0.586 268 Y N 0.206 120.534 120.300 0.046 0.000 2.499 268 Y HA 0.598 5.148 4.550 0.000 0.000 0.347 268 Y C -0.196 175.709 175.900 0.009 0.000 0.987 268 Y CA -1.599 56.462 58.100 -0.065 0.000 1.044 268 Y CB 1.342 39.654 38.460 -0.247 0.000 1.245 268 Y HN -0.232 nan 8.280 nan 0.000 0.461 269 Q N 1.315 121.223 119.800 0.179 0.000 2.356 269 Q HA 0.722 5.062 4.340 0.000 0.000 0.270 269 Q C -0.791 175.265 176.000 0.092 0.000 1.058 269 Q CA -1.002 54.871 55.803 0.118 0.000 0.802 269 Q CB 2.858 31.642 28.738 0.076 0.000 1.303 269 Q HN 0.864 nan 8.270 nan 0.000 0.444 270 A N 1.201 124.070 122.820 0.080 0.000 2.366 270 A HA 0.581 4.901 4.320 0.000 0.000 0.249 270 A C 0.178 177.784 177.584 0.036 0.000 1.084 270 A CA -0.180 51.880 52.037 0.038 0.000 0.794 270 A CB 0.151 19.174 19.000 0.038 0.000 1.034 270 A HN 0.894 nan 8.150 nan 0.000 0.491 271 C N 0.629 119.941 119.300 0.020 0.000 3.170 271 C HA 0.823 5.283 4.460 0.000 0.000 0.319 271 C C -0.274 174.725 174.990 0.016 0.000 1.260 271 C CA -1.129 57.904 59.018 0.025 0.000 1.374 271 C CB 0.912 28.674 27.740 0.037 0.000 1.739 271 C HN 1.228 nan 8.230 nan 0.000 0.479 272 R N 1.595 122.105 120.500 0.016 0.000 2.490 272 R HA 0.752 5.092 4.340 0.000 0.000 0.278 272 R C -1.241 175.067 176.300 0.014 0.000 1.069 272 R CA -0.421 55.684 56.100 0.009 0.000 1.080 272 R CB 0.656 30.960 30.300 0.006 0.000 1.030 272 R HN 0.608 nan 8.270 nan 0.000 0.491 273 V N 2.781 122.699 119.914 0.007 0.000 2.349 273 V HA 0.208 4.328 4.120 0.000 0.000 0.284 273 V C 0.160 176.255 176.094 0.001 0.000 1.014 273 V CA -0.728 61.581 62.300 0.016 0.000 0.826 273 V CB 1.401 33.241 31.823 0.029 0.000 1.009 273 V HN 1.037 nan 8.190 nan 0.000 0.431 274 T N 1.646 116.204 114.554 0.007 0.000 2.913 274 T HA 0.820 5.170 4.350 0.000 0.000 0.287 274 T C 0.167 174.869 174.700 0.004 0.000 1.008 274 T CA -0.063 62.037 62.100 0.000 0.000 1.067 274 T CB 1.762 70.632 68.868 0.004 0.000 0.996 274 T HN 1.187 nan 8.240 nan 0.000 0.513 275 G N 1.141 109.939 108.800 -0.004 0.000 2.655 275 G HA2 0.429 4.389 3.960 0.000 0.000 0.296 275 G HA3 0.429 4.389 3.960 0.000 0.000 0.296 275 G C -0.383 174.514 174.900 -0.004 0.000 1.485 275 G CA -1.132 43.969 45.100 0.002 0.000 0.869 275 G HN 0.492 nan 8.290 nan 0.000 0.540 276 R N 0.925 121.427 120.500 0.003 0.000 2.389 276 R HA 0.107 4.447 4.340 0.000 0.000 0.210 276 R C 1.421 177.720 176.300 -0.001 0.000 1.157 276 R CA 0.886 56.987 56.100 0.001 0.000 1.169 276 R CB -0.130 30.174 30.300 0.006 0.000 1.004 276 R HN 0.603 nan 8.270 nan 0.000 0.482 277 N N -3.229 115.466 118.700 -0.008 0.000 1.850 277 N HA -0.068 4.672 4.740 0.000 0.000 0.230 277 N C -0.276 175.206 175.510 -0.046 0.000 1.419 277 N CA 0.097 53.139 53.050 -0.013 0.000 0.762 277 N CB 0.110 38.603 38.487 0.010 0.000 1.047 277 N HN 0.057 nan 8.380 nan 0.000 0.503 278 T N 0.049 114.567 114.554 -0.060 0.000 2.904 278 T HA 0.380 4.730 4.350 0.000 0.000 0.290 278 T C 0.220 174.861 174.700 -0.098 0.000 1.018 278 T CA 0.009 62.039 62.100 -0.116 0.000 1.075 278 T CB 1.052 69.860 68.868 -0.100 0.000 0.986 278 T HN 0.049 nan 8.240 nan 0.000 0.523 279 T N 5.349 119.826 114.554 -0.128 0.000 2.916 279 T HA 0.294 4.644 4.350 0.000 0.000 0.303 279 T C -1.883 172.780 174.700 -0.062 0.000 1.025 279 T CA -0.598 61.449 62.100 -0.089 0.000 1.142 279 T CB 0.251 69.061 68.868 -0.098 0.000 0.947 279 T HN 0.631 nan 8.240 nan 0.000 0.544 280 P HA 0.389 nan 4.420 nan 0.000 0.274 280 P C -0.644 176.643 177.300 -0.022 0.000 1.231 280 P CA -0.459 62.625 63.100 -0.027 0.000 0.790 280 P CB 0.378 32.066 31.700 -0.020 0.000 0.951 281 C N -0.656 118.635 119.300 -0.015 0.000 3.292 281 C HA 0.606 5.066 4.460 0.000 0.000 0.338 281 C C -0.879 174.109 174.990 -0.003 0.000 1.323 281 C CA -1.047 57.966 59.018 -0.008 0.000 1.232 281 C CB 1.090 28.825 27.740 -0.008 0.000 1.517 281 C HN 0.511 nan 8.230 nan 0.000 0.470 282 K N 0.259 120.660 120.400 0.000 0.000 2.166 282 K HA 0.641 4.961 4.320 0.000 0.000 0.245 282 K C -0.712 175.891 176.600 0.005 0.000 0.967 282 K CA -0.209 56.080 56.287 0.002 0.000 0.863 282 K CB 1.535 34.035 32.500 0.001 0.000 1.107 282 K HN 0.788 nan 8.250 nan 0.000 0.436 283 E N 2.179 122.382 120.200 0.005 0.000 2.255 283 E HA 0.182 4.532 4.350 0.000 0.000 0.245 283 E C -1.599 175.003 176.600 0.003 0.000 0.909 283 E CA -0.442 55.963 56.400 0.007 0.000 0.747 283 E CB 1.523 31.229 29.700 0.009 0.000 1.215 283 E HN 0.240 nan 8.360 nan 0.000 0.424 284 V N 3.162 123.076 119.914 0.001 0.000 2.834 284 V HA 0.373 4.493 4.120 0.000 0.000 0.313 284 V C -0.766 175.319 176.094 -0.015 0.000 1.060 284 V CA -0.501 61.795 62.300 -0.008 0.000 0.989 284 V CB 1.955 33.772 31.823 -0.011 0.000 1.041 284 V HN 0.680 nan 8.190 nan 0.000 0.459 285 D N 4.236 124.622 120.400 -0.022 0.000 2.308 285 D HA 0.419 5.059 4.640 0.000 0.000 0.242 285 D C -0.993 175.277 176.300 -0.050 0.000 1.059 285 D CA -0.184 53.796 54.000 -0.033 0.000 0.830 285 D CB 1.343 42.128 40.800 -0.025 0.000 1.161 285 D HN 0.482 nan 8.370 nan 0.000 0.494 286 I N 2.616 123.139 120.570 -0.078 0.000 2.466 286 I HA 0.133 4.303 4.170 0.000 0.000 0.289 286 I C 0.501 176.553 176.117 -0.109 0.000 1.026 286 I CA -0.639 60.603 61.300 -0.096 0.000 1.078 286 I CB 1.674 39.595 38.000 -0.133 0.000 1.249 286 I HN 0.466 nan 8.210 nan 0.000 0.429 287 E N 4.072 124.223 120.200 -0.082 0.000 2.539 287 E HA -0.287 4.063 4.350 0.000 0.000 0.253 287 E C 1.124 177.680 176.600 -0.073 0.000 1.145 287 E CA 0.769 57.124 56.400 -0.076 0.000 0.738 287 E CB -0.990 28.655 29.700 -0.092 0.000 1.308 287 E HN 1.209 nan 8.360 nan 0.000 0.409 288 G N -0.598 108.165 108.800 -0.062 0.000 2.205 288 G HA2 -0.380 3.580 3.960 0.000 0.000 0.261 288 G HA3 -0.380 3.580 3.960 0.000 0.000 0.261 288 G C 0.349 175.218 174.900 -0.052 0.000 0.980 288 G CA 0.921 45.990 45.100 -0.051 0.000 0.632 288 G HN 0.824 nan 8.290 nan 0.000 0.533 289 T N -0.759 113.749 114.554 -0.076 0.000 2.902 289 T HA 0.637 4.987 4.350 0.000 0.000 0.283 289 T C 0.180 174.845 174.700 -0.059 0.000 1.009 289 T CA 0.569 62.630 62.100 -0.066 0.000 1.051 289 T CB 1.912 70.716 68.868 -0.107 0.000 0.999 289 T HN 0.290 nan 8.240 nan 0.000 0.474 290 T N 3.196 117.743 114.554 -0.011 0.000 2.832 290 T HA 0.513 4.863 4.350 0.000 0.000 0.296 290 T C -0.324 174.393 174.700 0.027 0.000 0.968 290 T CA -0.422 61.681 62.100 0.005 0.000 1.107 290 T CB 0.658 69.541 68.868 0.025 0.000 0.916 290 T HN 0.603 nan 8.240 nan 0.000 0.517 291 V N 4.636 124.559 119.914 0.015 0.000 2.604 291 V HA 0.469 4.589 4.120 0.000 0.000 0.305 291 V C -0.445 175.677 176.094 0.046 0.000 1.043 291 V CA -0.916 61.416 62.300 0.055 0.000 0.888 291 V CB 1.868 33.696 31.823 0.008 0.000 0.995 291 V HN 0.683 nan 8.190 nan 0.000 0.429 292 I N 3.642 124.247 120.570 0.059 0.000 2.321 292 I HA 0.342 4.512 4.170 0.000 0.000 0.291 292 I C 0.363 176.504 176.117 0.039 0.000 0.998 292 I CA -0.056 61.265 61.300 0.035 0.000 1.227 292 I CB 1.342 39.355 38.000 0.022 0.000 1.368 292 I HN 0.608 nan 8.210 nan 0.000 0.466 293 E N 5.370 125.586 120.200 0.026 0.000 2.115 293 E HA 0.432 4.782 4.350 0.000 0.000 0.282 293 E C -0.879 175.731 176.600 0.017 0.000 0.987 293 E CA -0.397 56.017 56.400 0.024 0.000 0.797 293 E CB 2.309 32.017 29.700 0.013 0.000 1.086 293 E HN 0.358 nan 8.360 nan 0.000 0.397 294 V N 2.202 122.129 119.914 0.022 0.000 3.096 294 V HA 0.769 4.889 4.120 0.000 0.000 0.319 294 V C -0.229 175.867 176.094 0.003 0.000 1.103 294 V CA -0.487 61.819 62.300 0.010 0.000 1.016 294 V CB 2.064 33.896 31.823 0.015 0.000 1.090 294 V HN 0.703 nan 8.190 nan 0.000 0.449 295 G N 3.212 112.008 108.800 -0.007 0.000 2.468 295 G HA2 0.550 4.510 3.960 0.000 0.000 0.315 295 G HA3 0.550 4.510 3.960 0.000 0.000 0.315 295 G C -1.222 173.668 174.900 -0.017 0.000 1.203 295 G CA -0.398 44.696 45.100 -0.011 0.000 0.962 295 G HN 0.567 nan 8.290 nan 0.000 0.476 296 L N 2.207 123.417 121.223 -0.022 0.000 2.326 296 L HA 0.617 4.957 4.340 0.000 0.000 0.278 296 L C -0.394 176.466 176.870 -0.017 0.000 1.092 296 L CA -0.134 54.689 54.840 -0.029 0.000 0.810 296 L CB 1.599 43.630 42.059 -0.046 0.000 1.153 296 L HN 0.549 nan 8.230 nan 0.000 0.439 297 D N 4.081 124.475 120.400 -0.011 0.000 2.661 297 D HA 0.481 5.121 4.640 0.000 0.000 0.228 297 D C -2.151 174.154 176.300 0.009 0.000 1.183 297 D CA -1.152 52.850 54.000 0.003 0.000 0.844 297 D CB 2.599 43.400 40.800 -0.000 0.000 1.555 297 D HN 0.254 nan 8.370 nan 0.000 0.453 298 P HA -0.071 nan 4.420 nan 0.000 0.222 298 P C 0.955 178.260 177.300 0.008 0.000 1.153 298 P CA 0.654 63.766 63.100 0.020 0.000 0.798 298 P CB 0.074 31.791 31.700 0.027 0.000 0.796 299 S N -0.410 115.293 115.700 0.005 0.000 2.493 299 S HA -0.105 4.365 4.470 0.000 0.000 0.243 299 S C 1.067 175.666 174.600 -0.001 0.000 0.991 299 S CA 1.034 59.235 58.200 0.001 0.000 0.957 299 S CB -1.155 62.045 63.200 0.000 0.000 0.756 299 S HN 0.130 nan 8.310 nan 0.000 0.521 300 N N 1.892 120.591 118.700 -0.003 0.000 2.451 300 N HA 0.205 4.945 4.740 0.000 0.000 0.271 300 N C -0.603 174.903 175.510 -0.007 0.000 1.410 300 N CA 0.147 53.193 53.050 -0.006 0.000 0.884 300 N CB 0.259 38.739 38.487 -0.011 0.000 1.332 300 N HN 0.628 nan 8.380 nan 0.000 0.498 301 N N 0.469 119.168 118.700 -0.002 0.000 2.727 301 N HA -0.285 4.455 4.740 0.000 0.000 0.249 301 N C -0.543 174.966 175.510 -0.002 0.000 1.048 301 N CA 0.592 53.642 53.050 0.000 0.000 0.714 301 N CB -1.289 37.196 38.487 -0.003 0.000 0.959 301 N HN 0.062 nan 8.380 nan 0.000 0.544 302 M N -3.118 116.483 119.600 0.001 0.000 2.302 302 M HA -0.182 4.298 4.480 0.000 0.000 0.200 302 M C -0.664 175.618 176.300 -0.030 0.000 0.366 302 M CA 1.600 56.896 55.300 -0.006 0.000 0.440 302 M CB -3.123 29.484 32.600 0.012 0.000 1.475 302 M HN 0.602 nan 8.290 nan 0.000 0.905 303 T N 0.712 115.246 114.554 -0.033 0.000 2.909 303 T HA 0.878 5.228 4.350 0.000 0.000 0.299 303 T C -0.607 174.063 174.700 -0.050 0.000 1.073 303 T CA -0.804 61.266 62.100 -0.049 0.000 0.999 303 T CB 2.924 71.769 68.868 -0.039 0.000 1.098 303 T HN 0.415 nan 8.240 nan 0.000 0.477 304 L N 1.755 122.938 121.223 -0.068 0.000 2.549 304 L HA 0.741 5.081 4.340 0.000 0.000 0.259 304 L C -1.593 175.237 176.870 -0.065 0.000 0.934 304 L CA -0.713 54.091 54.840 -0.061 0.000 0.865 304 L CB 1.649 43.671 42.059 -0.061 0.000 1.352 304 L HN 0.847 nan 8.230 nan 0.000 0.410 305 A N 4.903 127.698 122.820 -0.041 0.000 2.621 305 A HA 0.519 4.839 4.320 0.000 0.000 0.329 305 A C -0.085 177.468 177.584 -0.053 0.000 1.458 305 A CA -0.426 51.610 52.037 -0.001 0.000 1.052 305 A CB 0.083 19.125 19.000 0.069 0.000 1.142 305 A HN 0.515 nan 8.150 nan 0.000 0.523 306 V N 3.896 123.803 119.914 -0.012 0.000 2.442 306 V HA -0.031 4.090 4.120 0.000 0.000 0.272 306 V C 0.712 176.737 176.094 -0.114 0.000 0.989 306 V CA 1.125 63.416 62.300 -0.014 0.000 1.123 306 V CB -0.472 31.439 31.823 0.147 0.000 1.008 306 V HN 0.934 nan 8.190 nan 0.000 0.469 307 D N 3.187 123.338 120.400 -0.414 0.000 2.479 307 D HA 0.021 4.661 4.640 0.000 0.000 0.218 307 D C 1.077 177.130 176.300 -0.412 0.000 1.177 307 D CA 0.193 53.623 54.000 -0.950 0.000 0.830 307 D CB 0.055 39.730 40.800 -1.875 0.000 1.014 307 D HN 0.659 nan 8.370 nan 0.000 0.503 308 C N -0.434 118.751 119.300 -0.192 0.000 2.994 308 C HA 0.669 5.129 4.460 0.000 0.000 0.284 308 C C 0.040 175.007 174.990 -0.039 0.000 1.404 308 C CA -0.681 58.279 59.018 -0.097 0.000 1.775 308 C CB -0.982 26.710 27.740 -0.081 0.000 2.458 308 C HN -0.024 nan 8.230 nan 0.000 0.593 309 V N 1.858 121.756 119.914 -0.027 0.000 2.448 309 V HA 0.827 4.948 4.120 0.000 0.000 0.295 309 V C 0.706 176.771 176.094 -0.047 0.000 1.025 309 V CA 0.426 62.709 62.300 -0.029 0.000 0.859 309 V CB 1.339 33.137 31.823 -0.041 0.000 0.988 309 V HN 0.627 nan 8.190 nan 0.000 0.431 310 G N 3.940 112.723 108.800 -0.028 0.000 2.644 310 G HA2 0.824 4.784 3.960 0.000 0.000 0.307 310 G HA3 0.824 4.784 3.960 0.000 0.000 0.307 310 G C -1.108 173.774 174.900 -0.029 0.000 1.250 310 G CA -0.755 44.338 45.100 -0.013 0.000 0.996 310 G HN 0.577 nan 8.290 nan 0.000 0.489 311 I N 0.437 121.016 120.570 0.015 0.000 2.406 311 I HA 0.302 4.472 4.170 0.000 0.000 0.290 311 I C -0.954 175.202 176.117 0.064 0.000 0.999 311 I CA -0.700 60.600 61.300 -0.000 0.000 1.124 311 I CB 2.000 39.947 38.000 -0.089 0.000 1.289 311 I HN 0.236 nan 8.210 nan 0.000 0.441 312 L N 7.018 128.290 121.223 0.082 0.000 2.282 312 L HA 0.465 4.805 4.340 0.000 0.000 0.288 312 L C -0.207 176.748 176.870 0.142 0.000 1.033 312 L CA -0.325 54.569 54.840 0.090 0.000 0.807 312 L CB 1.043 43.148 42.059 0.077 0.000 1.209 312 L HN 0.419 nan 8.230 nan 0.000 0.423 313 K N 4.270 124.698 120.400 0.047 0.000 2.234 313 K HA 0.452 4.772 4.320 0.000 0.000 0.282 313 K C -1.146 175.381 176.600 -0.122 0.000 1.039 313 K CA -0.152 56.108 56.287 -0.045 0.000 0.928 313 K CB 0.642 32.959 32.500 -0.306 0.000 1.039 313 K HN 0.587 nan 8.250 nan 0.000 0.470 314 L N 5.338 126.504 121.223 -0.095 0.000 2.292 314 L HA 0.398 4.738 4.340 0.000 0.000 0.284 314 L C 0.160 177.063 176.870 0.055 0.000 1.065 314 L CA -0.092 54.749 54.840 0.002 0.000 0.806 314 L CB 1.008 43.063 42.059 -0.006 0.000 1.175 314 L HN 0.730 nan 8.230 nan 0.000 0.431 315 R N 2.019 122.618 120.500 0.164 0.000 2.438 315 R HA 0.147 4.488 4.340 0.000 0.000 0.287 315 R C 0.982 177.366 176.300 0.140 0.000 1.077 315 R CA -0.572 55.666 56.100 0.231 0.000 1.034 315 R CB 0.208 30.668 30.300 0.266 0.000 0.993 315 R HN 0.618 nan 8.270 nan 0.000 0.459 316 N N 2.895 121.678 118.700 0.139 0.000 2.161 316 N HA -0.354 4.386 4.740 0.000 0.000 0.199 316 N C 1.455 177.012 175.510 0.078 0.000 0.990 316 N CA 2.888 56.009 53.050 0.118 0.000 0.902 316 N CB -0.435 38.107 38.487 0.092 0.000 1.074 316 N HN 0.801 nan 8.380 nan 0.000 0.556 317 A N 0.116 122.973 122.820 0.061 0.000 2.024 317 A HA -0.156 4.164 4.320 0.000 0.000 0.220 317 A C 1.828 179.428 177.584 0.027 0.000 1.164 317 A CA 1.934 53.994 52.037 0.037 0.000 0.643 317 A CB -0.389 18.629 19.000 0.031 0.000 0.806 317 A HN 0.452 nan 8.150 nan 0.000 0.451 318 D N -0.407 120.015 120.400 0.036 0.000 2.137 318 D HA -0.048 4.592 4.640 0.000 0.000 0.202 318 D C 1.956 178.246 176.300 -0.016 0.000 0.970 318 D CA 1.253 55.264 54.000 0.017 0.000 0.837 318 D CB -0.449 40.373 40.800 0.036 0.000 0.981 318 D HN 0.235 nan 8.370 nan 0.000 0.475 319 V N 1.593 121.496 119.914 -0.018 0.000 2.720 319 V HA -0.182 3.938 4.120 0.000 0.000 0.256 319 V C 2.174 178.210 176.094 -0.096 0.000 1.082 319 V CA 1.346 63.583 62.300 -0.106 0.000 1.101 319 V CB -0.482 31.277 31.823 -0.106 0.000 0.693 319 V HN 0.202 nan 8.190 nan 0.000 0.479 320 E N 0.952 121.131 120.200 -0.034 0.000 2.016 320 E HA -0.134 4.217 4.350 0.000 0.000 0.190 320 E C 2.358 178.936 176.600 -0.037 0.000 0.985 320 E CA 1.270 57.654 56.400 -0.027 0.000 0.802 320 E CB -0.342 29.356 29.700 -0.002 0.000 0.762 320 E HN 0.566 nan 8.360 nan 0.000 0.448 321 A N 1.334 124.137 122.820 -0.029 0.000 2.125 321 A HA -0.167 4.153 4.320 0.000 0.000 0.219 321 A C 2.039 179.598 177.584 -0.042 0.000 1.156 321 A CA 1.182 53.202 52.037 -0.028 0.000 0.671 321 A CB -0.315 18.675 19.000 -0.018 0.000 0.794 321 A HN 0.049 nan 8.150 nan 0.000 0.459 322 R N -1.689 118.774 120.500 -0.062 0.000 2.087 322 R HA 0.221 4.561 4.340 0.000 0.000 0.213 322 R C 0.851 177.094 176.300 -0.094 0.000 1.137 322 R CA 0.910 56.965 56.100 -0.075 0.000 1.022 322 R CB 0.008 30.257 30.300 -0.086 0.000 0.920 322 R HN 0.369 nan 8.270 nan 0.000 0.451 323 I N 0.797 121.287 120.570 -0.132 0.000 3.936 323 I HA 0.346 4.516 4.170 0.000 0.000 0.330 323 I C -0.663 175.390 176.117 -0.107 0.000 1.509 323 I CA 0.436 61.652 61.300 -0.140 0.000 1.126 323 I CB 0.989 38.851 38.000 -0.230 0.000 1.115 323 I HN 0.428 nan 8.210 nan 0.000 0.424 324 G N 0.497 109.250 108.800 -0.077 0.000 2.777 324 G HA2 -0.165 3.795 3.960 0.000 0.000 0.686 324 G HA3 -0.165 3.795 3.960 0.000 0.000 0.686 324 G C 0.556 175.434 174.900 -0.037 0.000 1.177 324 G CA -0.362 44.709 45.100 -0.049 0.000 0.775 324 G HN -0.005 nan 8.290 nan 0.000 0.613 325 I N 1.012 121.572 120.570 -0.017 0.000 2.163 325 I HA -0.174 3.997 4.170 0.000 0.000 0.243 325 I C 3.113 179.238 176.117 0.014 0.000 1.085 325 I CA 2.695 63.995 61.300 0.000 0.000 1.347 325 I CB -2.011 35.990 38.000 0.003 0.000 1.044 325 I HN 0.967 nan 8.210 nan 0.000 0.408 326 A N 1.125 123.951 122.820 0.009 0.000 1.968 326 A HA 0.050 4.370 4.320 0.000 0.000 0.217 326 A C 2.509 180.113 177.584 0.033 0.000 1.169 326 A CA 1.451 53.500 52.037 0.020 0.000 0.638 326 A CB -1.225 17.782 19.000 0.011 0.000 0.812 326 A HN 0.444 nan 8.150 nan 0.000 0.446 327 G N 0.284 109.092 108.800 0.014 0.000 2.402 327 G HA2 -0.159 3.801 3.960 0.000 0.000 0.216 327 G HA3 -0.159 3.801 3.960 0.000 0.000 0.216 327 G C 1.680 176.630 174.900 0.082 0.000 1.162 327 G CA 1.354 46.463 45.100 0.016 0.000 0.777 327 G HN 0.892 nan 8.290 nan 0.000 0.539 328 S N -0.283 115.451 115.700 0.058 0.000 2.723 328 S HA 0.139 4.609 4.470 0.000 0.000 0.231 328 S C 1.605 176.372 174.600 0.280 0.000 0.967 328 S CA 0.899 59.213 58.200 0.190 0.000 0.958 328 S CB -0.028 63.227 63.200 0.093 0.000 0.778 328 S HN 0.483 nan 8.310 nan 0.000 0.537 329 K N 1.272 121.791 120.400 0.198 0.000 2.329 329 K HA 0.097 4.417 4.320 0.000 0.000 0.198 329 K C 0.361 177.028 176.600 0.111 0.000 1.085 329 K CA 0.207 56.566 56.287 0.119 0.000 0.961 329 K CB 0.164 32.704 32.500 0.067 0.000 0.971 329 K HN 0.531 nan 8.250 nan 0.000 0.502 330 K N 3.651 124.149 120.400 0.164 0.000 2.110 330 K HA 0.066 4.386 4.320 0.000 0.000 0.260 330 K C -0.870 175.820 176.600 0.150 0.000 1.126 330 K CA -0.164 56.200 56.287 0.127 0.000 1.005 330 K CB -0.234 32.336 32.500 0.116 0.000 1.336 330 K HN -0.036 nan 8.250 nan 0.000 0.369 331 K N 1.245 121.598 120.400 -0.079 0.000 2.322 331 K HA 0.122 4.442 4.320 0.000 0.000 0.283 331 K C -0.572 175.876 176.600 -0.252 0.000 1.042 331 K CA -0.560 55.475 56.287 -0.419 0.000 0.958 331 K CB 1.416 33.688 32.500 -0.379 0.000 0.984 331 K HN 0.331 nan 8.250 nan 0.000 0.473 332 S N 1.517 117.033 115.700 -0.306 0.000 2.532 332 S HA 0.266 4.736 4.470 0.000 0.000 0.299 332 S C 0.115 174.787 174.600 0.121 0.000 1.105 332 S CA -0.668 57.556 58.200 0.039 0.000 1.018 332 S CB 1.342 64.666 63.200 0.207 0.000 1.021 332 S HN 0.733 nan 8.310 nan 0.000 0.483 333 T N 1.501 116.151 114.554 0.160 0.000 3.132 333 T HA 0.427 4.777 4.350 0.000 0.000 0.274 333 T C 0.331 175.162 174.700 0.218 0.000 1.011 333 T CA -0.414 61.823 62.100 0.227 0.000 0.899 333 T CB -0.071 68.847 68.868 0.085 0.000 1.089 333 T HN 0.501 nan 8.240 nan 0.000 0.543 334 R N 0.713 121.374 120.500 0.268 0.000 2.711 334 R HA 0.867 5.207 4.340 0.000 0.000 0.284 334 R C -1.071 175.387 176.300 0.263 0.000 0.968 334 R CA -0.692 55.501 56.100 0.155 0.000 0.924 334 R CB 2.192 32.557 30.300 0.108 0.000 1.162 334 R HN 0.338 nan 8.270 nan 0.000 0.465 335 A N 2.193 125.067 122.820 0.089 0.000 2.609 335 A HA 0.660 4.980 4.320 0.000 0.000 0.291 335 A C -1.166 176.424 177.584 0.010 0.000 1.096 335 A CA -0.861 51.267 52.037 0.152 0.000 0.684 335 A CB 1.785 20.794 19.000 0.015 0.000 1.282 335 A HN 0.668 nan 8.150 nan 0.000 0.412 336 R N 0.193 120.693 120.500 -0.000 0.000 2.637 336 R HA 0.577 4.917 4.340 0.000 0.000 0.291 336 R C -1.146 175.035 176.300 -0.197 0.000 0.963 336 R CA -0.735 55.315 56.100 -0.082 0.000 0.901 336 R CB 1.847 32.110 30.300 -0.062 0.000 1.160 336 R HN 0.626 nan 8.270 nan 0.000 0.457 337 L N 3.100 124.164 121.223 -0.265 0.000 2.369 337 L HA 0.217 4.557 4.340 0.000 0.000 0.279 337 L C -0.458 176.000 176.870 -0.687 0.000 1.108 337 L CA -0.448 54.095 54.840 -0.496 0.000 0.852 337 L CB 1.090 42.835 42.059 -0.523 0.000 1.169 337 L HN 0.299 nan 8.230 nan 0.000 0.452 338 V N 5.014 124.412 119.914 -0.859 0.000 2.350 338 V HA 0.305 4.425 4.120 0.000 0.000 0.276 338 V C -0.084 175.523 176.094 -0.811 0.000 1.028 338 V CA -0.367 61.409 62.300 -0.874 0.000 0.860 338 V CB 0.844 31.843 31.823 -1.374 0.000 0.990 338 V HN 0.340 nan 8.190 nan 0.000 0.453 339 F N 4.706 124.516 119.950 -0.234 0.000 2.425 339 F HA 0.846 5.373 4.527 0.000 0.000 0.331 339 F C 0.505 176.256 175.800 -0.083 0.000 1.085 339 F CA -0.666 57.257 58.000 -0.127 0.000 1.028 339 F CB 1.566 40.512 39.000 -0.089 0.000 1.177 339 F HN 0.543 nan 8.300 nan 0.000 0.487 340 R N 0.622 121.212 120.500 0.151 0.000 2.644 340 R HA 0.668 5.009 4.340 0.000 0.000 0.257 340 R C -2.429 173.880 176.300 0.015 0.000 1.082 340 R CA -1.012 55.120 56.100 0.052 0.000 0.927 340 R CB 1.030 31.335 30.300 0.008 0.000 1.258 340 R HN 0.550 nan 8.270 nan 0.000 0.459 341 V N 0.229 120.124 119.914 -0.030 0.000 2.667 341 V HA 0.618 4.738 4.120 0.000 0.000 0.308 341 V C -0.633 175.414 176.094 -0.077 0.000 1.048 341 V CA -0.896 61.371 62.300 -0.056 0.000 0.928 341 V CB 2.001 33.774 31.823 -0.084 0.000 1.004 341 V HN 0.839 nan 8.190 nan 0.000 0.444 342 N N 4.145 122.803 118.700 -0.070 0.000 2.976 342 N HA 0.472 5.212 4.740 0.000 0.000 0.255 342 N C -0.500 174.983 175.510 -0.046 0.000 1.312 342 N CA -0.154 52.859 53.050 -0.062 0.000 0.897 342 N CB 1.118 39.572 38.487 -0.055 0.000 1.184 342 N HN 0.743 nan 8.380 nan 0.000 0.497 343 I N 0.679 121.220 120.570 -0.048 0.000 2.638 343 I HA 0.237 4.407 4.170 0.000 0.000 0.286 343 I C 0.776 176.903 176.117 0.016 0.000 1.088 343 I CA -0.202 61.083 61.300 -0.024 0.000 1.397 343 I CB 0.907 38.893 38.000 -0.024 0.000 1.414 343 I HN 0.139 nan 8.210 nan 0.000 0.566 344 M N 5.903 125.524 119.600 0.035 0.000 2.149 344 M HA 0.395 4.875 4.480 0.000 0.000 0.342 344 M C -0.202 176.128 176.300 0.048 0.000 1.068 344 M CA -0.425 54.896 55.300 0.036 0.000 0.991 344 M CB 0.740 33.356 32.600 0.028 0.000 1.596 344 M HN 0.554 nan 8.290 nan 0.000 0.439 345 R N 2.702 123.227 120.500 0.043 0.000 2.747 345 R HA 0.200 4.540 4.340 0.000 0.000 0.278 345 R C 1.023 177.342 176.300 0.030 0.000 1.153 345 R CA -0.766 55.358 56.100 0.041 0.000 1.206 345 R CB 0.214 30.536 30.300 0.036 0.000 1.161 345 R HN 0.636 nan 8.270 nan 0.000 0.589 346 K N 1.195 121.609 120.400 0.024 0.000 2.077 346 K HA -0.184 4.136 4.320 0.000 0.000 0.213 346 K C 0.875 177.485 176.600 0.015 0.000 1.051 346 K CA 1.813 58.110 56.287 0.016 0.000 0.929 346 K CB -0.598 31.909 32.500 0.011 0.000 0.715 346 K HN 0.707 nan 8.250 nan 0.000 0.451 347 D N -1.295 119.115 120.400 0.016 0.000 2.430 347 D HA 0.047 4.687 4.640 0.000 0.000 0.285 347 D C 1.492 177.802 176.300 0.016 0.000 1.210 347 D CA 0.075 54.084 54.000 0.014 0.000 1.080 347 D CB -0.504 40.304 40.800 0.013 0.000 1.134 347 D HN 0.065 nan 8.370 nan 0.000 0.562 348 G N -0.860 107.949 108.800 0.015 0.000 2.848 348 G HA2 0.005 3.965 3.960 0.000 0.000 0.208 348 G HA3 0.005 3.965 3.960 0.000 0.000 0.208 348 G C 0.767 175.679 174.900 0.018 0.000 1.152 348 G CA 0.532 45.641 45.100 0.015 0.000 0.789 348 G HN 0.587 nan 8.290 nan 0.000 0.531 349 S N 0.200 115.912 115.700 0.021 0.000 2.589 349 S HA 0.459 4.929 4.470 0.000 0.000 0.265 349 S C 0.104 174.721 174.600 0.029 0.000 1.342 349 S CA 0.396 58.611 58.200 0.026 0.000 1.005 349 S CB 1.221 64.438 63.200 0.028 0.000 0.909 349 S HN 0.503 nan 8.310 nan 0.000 0.555 350 T N -0.035 114.540 114.554 0.034 0.000 2.949 350 T HA 0.507 4.857 4.350 0.000 0.000 0.300 350 T C -0.796 173.929 174.700 0.042 0.000 0.988 350 T CA -0.854 61.265 62.100 0.031 0.000 0.993 350 T CB 0.947 69.828 68.868 0.022 0.000 0.984 350 T HN 0.709 nan 8.240 nan 0.000 0.442 351 L N 3.224 124.470 121.223 0.038 0.000 2.331 351 L HA 0.653 4.993 4.340 0.000 0.000 0.278 351 L C -0.199 176.687 176.870 0.027 0.000 1.106 351 L CA 0.459 55.328 54.840 0.048 0.000 0.824 351 L CB 1.095 43.182 42.059 0.046 0.000 1.142 351 L HN 0.875 nan 8.230 nan 0.000 0.443 352 T N 6.857 121.442 114.554 0.053 0.000 2.977 352 T HA 0.449 4.800 4.350 0.000 0.000 0.346 352 T C -0.182 174.512 174.700 -0.009 0.000 1.140 352 T CA -0.306 61.769 62.100 -0.042 0.000 1.040 352 T CB 0.040 68.785 68.868 -0.206 0.000 1.046 352 T HN 0.428 nan 8.240 nan 0.000 0.494 353 L N 3.378 124.588 121.223 -0.022 0.000 2.292 353 L HA 0.568 4.908 4.340 0.000 0.000 0.284 353 L C 0.250 177.121 176.870 0.001 0.000 1.065 353 L CA -0.549 54.301 54.840 0.017 0.000 0.806 353 L CB 1.182 43.245 42.059 0.008 0.000 1.175 353 L HN 0.512 nan 8.230 nan 0.000 0.431 354 Q N 2.120 121.953 119.800 0.055 0.000 2.331 354 Q HA 0.475 4.815 4.340 0.000 0.000 0.272 354 Q C -1.309 174.742 176.000 0.085 0.000 1.062 354 Q CA -0.492 55.349 55.803 0.063 0.000 0.806 354 Q CB 2.749 31.534 28.738 0.078 0.000 1.312 354 Q HN 0.556 nan 8.270 nan 0.000 0.431 355 T N 4.578 119.186 114.554 0.090 0.000 3.031 355 T HA 0.568 4.918 4.350 0.000 0.000 0.305 355 T C -2.888 171.880 174.700 0.113 0.000 0.985 355 T CA -1.508 60.648 62.100 0.093 0.000 1.008 355 T CB 1.451 70.367 68.868 0.079 0.000 1.005 355 T HN 0.442 nan 8.240 nan 0.000 0.444 356 P HA 0.372 nan 4.420 nan 0.000 0.290 356 P C -0.128 177.200 177.300 0.047 0.000 1.275 356 P CA -0.420 62.680 63.100 -0.000 0.000 0.841 356 P CB 1.412 33.094 31.700 -0.031 0.000 1.042 357 S N 1.677 117.399 115.700 0.036 0.000 2.652 357 S HA 0.332 4.802 4.470 0.000 0.000 0.267 357 S C 0.474 175.087 174.600 0.021 0.000 1.201 357 S CA -0.434 57.805 58.200 0.065 0.000 0.996 357 S CB -0.336 62.919 63.200 0.091 0.000 1.054 357 S HN 0.428 nan 8.310 nan 0.000 0.561 358 S N 2.585 118.299 115.700 0.023 0.000 2.593 358 S HA 0.372 4.842 4.470 0.000 0.000 0.269 358 S C -2.348 172.252 174.600 -0.000 0.000 1.334 358 S CA -0.628 57.580 58.200 0.012 0.000 1.015 358 S CB -0.093 63.114 63.200 0.012 0.000 0.912 358 S HN 0.587 nan 8.310 nan 0.000 0.541 359 P HA 0.334 nan 4.420 nan 0.000 0.272 359 P C -0.892 176.401 177.300 -0.012 0.000 1.223 359 P CA -0.107 62.993 63.100 0.000 0.000 0.784 359 P CB 0.355 32.065 31.700 0.015 0.000 0.923 360 I N 1.537 122.090 120.570 -0.029 0.000 2.509 360 I HA 0.323 4.493 4.170 0.000 0.000 0.293 360 I C -0.087 175.997 176.117 -0.055 0.000 1.020 360 I CA -0.977 60.297 61.300 -0.044 0.000 1.088 360 I CB 1.747 39.703 38.000 -0.075 0.000 1.267 360 I HN 0.140 nan 8.210 nan 0.000 0.430 361 L N 5.131 126.331 121.223 -0.038 0.000 2.331 361 L HA 0.266 4.606 4.340 0.000 0.000 0.278 361 L C -0.025 176.799 176.870 -0.078 0.000 1.106 361 L CA -0.116 54.700 54.840 -0.040 0.000 0.824 361 L CB 1.129 43.176 42.059 -0.020 0.000 1.142 361 L HN 0.855 nan 8.230 nan 0.000 0.443 362 C N 1.550 120.778 119.300 -0.120 0.000 2.760 362 C HA 0.195 4.655 4.460 0.000 0.000 0.293 362 C C 0.968 175.919 174.990 -0.065 0.000 1.383 362 C CA -0.504 58.405 59.018 -0.182 0.000 1.771 362 C CB -1.044 26.342 27.740 -0.590 0.000 2.353 362 C HN 0.843 nan 8.230 nan 0.000 0.578 363 T N -1.742 112.794 114.554 -0.031 0.000 2.927 363 T HA 0.341 4.691 4.350 0.000 0.000 0.281 363 T C -0.406 174.273 174.700 -0.034 0.000 0.998 363 T CA -0.350 61.741 62.100 -0.015 0.000 1.019 363 T CB 1.115 69.978 68.868 -0.007 0.000 1.061 363 T HN 0.390 nan 8.240 nan 0.000 0.518 364 Q N 1.427 121.210 119.800 -0.027 0.000 2.286 364 Q HA 0.205 4.545 4.340 0.000 0.000 0.267 364 Q C -2.275 173.707 176.000 -0.029 0.000 1.028 364 Q CA -1.683 54.100 55.803 -0.033 0.000 0.901 364 Q CB 0.091 28.819 28.738 -0.018 0.000 1.183 364 Q HN 0.392 nan 8.270 nan 0.000 0.392 365 P HA 0.051 nan 4.420 nan 0.000 0.269 365 P C -1.043 176.245 177.300 -0.020 0.000 1.252 365 P CA -0.041 63.042 63.100 -0.028 0.000 0.780 365 P CB 0.569 32.248 31.700 -0.035 0.000 0.829 366 A N 4.033 126.844 122.820 -0.014 0.000 2.632 366 A HA 0.348 4.668 4.320 0.000 0.000 0.229 366 A C 1.070 178.650 177.584 -0.006 0.000 1.047 366 A CA 0.826 52.858 52.037 -0.008 0.000 0.754 366 A CB -0.307 18.692 19.000 -0.002 0.000 0.969 366 A HN 0.582 nan 8.150 nan 0.000 0.509 367 G N -0.521 108.276 108.800 -0.006 0.000 2.462 367 G HA2 0.509 4.469 3.960 0.000 0.000 0.319 367 G HA3 0.509 4.469 3.960 0.000 0.000 0.319 367 G C -0.290 174.615 174.900 0.008 0.000 1.171 367 G CA -0.569 44.529 45.100 -0.005 0.000 0.920 367 G HN 0.968 nan 8.290 nan 0.000 0.499 368 V N 2.981 122.903 119.914 0.014 0.000 2.585 368 V HA 0.155 4.275 4.120 0.000 0.000 0.296 368 V C -1.279 174.840 176.094 0.041 0.000 1.035 368 V CA -0.944 61.377 62.300 0.035 0.000 1.084 368 V CB 0.857 32.705 31.823 0.041 0.000 0.953 368 V HN 0.650 nan 8.190 nan 0.000 0.483 369 P HA 0.229 nan 4.420 nan 0.000 0.272 369 P C -0.645 176.731 177.300 0.126 0.000 1.230 369 P CA -0.186 62.986 63.100 0.121 0.000 0.788 369 P CB 1.141 32.958 31.700 0.195 0.000 0.949 370 E N 1.110 121.401 120.200 0.150 0.000 2.354 370 E HA 0.417 4.767 4.350 0.000 0.000 0.283 370 E C -1.405 175.326 176.600 0.218 0.000 0.938 370 E CA -0.616 55.867 56.400 0.138 0.000 0.777 370 E CB 1.429 31.158 29.700 0.048 0.000 1.222 370 E HN 0.300 nan 8.360 nan 0.000 0.423 371 I N 6.270 126.963 120.570 0.206 0.000 2.330 371 I HA 0.194 4.364 4.170 0.000 0.000 0.289 371 I C 0.769 176.967 176.117 0.136 0.000 1.001 371 I CA -0.364 61.065 61.300 0.215 0.000 1.193 371 I CB 1.130 39.218 38.000 0.147 0.000 1.345 371 I HN 0.650 nan 8.210 nan 0.000 0.461 372 L N 5.215 126.514 121.223 0.126 0.000 2.354 372 L HA 0.271 4.612 4.340 0.000 0.000 0.212 372 L C 0.665 177.589 176.870 0.089 0.000 1.091 372 L CA 0.610 55.502 54.840 0.087 0.000 0.828 372 L CB 0.054 42.151 42.059 0.063 0.000 0.973 372 L HN 0.522 nan 8.230 nan 0.000 0.461 373 K N 0.470 120.933 120.400 0.105 0.000 2.610 373 K HA 0.261 4.581 4.320 0.000 0.000 0.267 373 K C -1.634 175.023 176.600 0.095 0.000 0.943 373 K CA -0.640 55.709 56.287 0.104 0.000 0.862 373 K CB 1.897 34.453 32.500 0.093 0.000 1.376 373 K HN -0.098 nan 8.250 nan 0.000 0.412 374 K N 0.212 120.656 120.400 0.073 0.000 2.328 374 K HA 0.385 4.706 4.320 0.000 0.000 0.246 374 K C 0.408 176.947 176.600 -0.102 0.000 0.955 374 K CA -0.718 55.566 56.287 -0.005 0.000 0.817 374 K CB 1.897 34.361 32.500 -0.060 0.000 1.208 374 K HN 0.477 nan 8.250 nan 0.000 0.432 375 S N 1.574 117.217 115.700 -0.095 0.000 2.496 375 S HA 0.022 4.492 4.470 0.000 0.000 0.224 375 S C 0.370 174.823 174.600 -0.244 0.000 0.996 375 S CA -0.060 58.053 58.200 -0.145 0.000 0.927 375 S CB -0.205 62.889 63.200 -0.177 0.000 0.774 375 S HN 0.527 nan 8.310 nan 0.000 0.524 376 L N 1.012 122.039 121.223 -0.326 0.000 2.410 376 L HA 0.573 4.913 4.340 0.000 0.000 0.270 376 L C -0.646 176.066 176.870 -0.263 0.000 0.983 376 L CA -0.435 54.285 54.840 -0.200 0.000 0.822 376 L CB 1.868 43.965 42.059 0.063 0.000 1.285 376 L HN 0.121 nan 8.230 nan 0.000 0.409 377 H N 0.661 119.792 119.070 0.101 0.000 3.058 377 H HA 0.477 5.033 4.556 0.000 0.000 0.266 377 H C -0.219 174.734 175.328 -0.625 0.000 1.135 377 H CA 0.139 56.182 56.048 -0.008 0.000 1.174 377 H CB 0.885 30.621 29.762 -0.043 0.000 1.581 377 H HN 0.383 nan 8.280 nan 0.000 0.553 378 S N 0.175 115.561 115.700 -0.524 0.000 2.536 378 S HA 0.661 5.131 4.470 0.000 0.000 0.271 378 S C -1.432 172.900 174.600 -0.447 0.000 1.134 378 S CA -0.564 57.196 58.200 -0.734 0.000 0.897 378 S CB 1.454 64.459 63.200 -0.325 0.000 1.094 378 S HN 0.322 nan 8.310 nan 0.000 0.473 379 C N 3.550 122.593 119.300 -0.429 0.000 3.239 379 C HA 0.778 5.238 4.460 0.000 0.000 0.329 379 C C 0.266 175.282 174.990 0.043 0.000 1.252 379 C CA -0.007 58.992 59.018 -0.031 0.000 1.323 379 C CB 0.908 28.810 27.740 0.271 0.000 1.663 379 C HN 1.247 nan 8.230 nan 0.000 0.487 380 S N 2.631 118.381 115.700 0.084 0.000 2.572 380 S HA 0.145 4.615 4.470 0.000 0.000 0.267 380 S C 1.075 175.800 174.600 0.209 0.000 1.361 380 S CA 0.344 58.602 58.200 0.096 0.000 1.009 380 S CB 0.692 63.930 63.200 0.063 0.000 0.888 380 S HN 1.057 nan 8.310 nan 0.000 0.553 381 V N 2.664 122.662 119.914 0.140 0.000 2.490 381 V HA -0.209 3.911 4.120 0.000 0.000 0.250 381 V C 2.548 178.697 176.094 0.093 0.000 1.061 381 V CA 2.280 64.643 62.300 0.104 0.000 1.064 381 V CB -1.354 30.452 31.823 -0.028 0.000 0.670 381 V HN 1.056 nan 8.190 nan 0.000 0.461 382 K N 0.724 121.166 120.400 0.070 0.000 2.288 382 K HA 0.201 4.522 4.320 0.000 0.000 0.201 382 K C 1.358 178.022 176.600 0.107 0.000 1.048 382 K CA 0.942 57.260 56.287 0.052 0.000 0.956 382 K CB -0.324 32.190 32.500 0.022 0.000 0.746 382 K HN 0.467 nan 8.250 nan 0.000 0.461 383 G N 1.496 110.405 108.800 0.181 0.000 2.564 383 G HA2 -0.361 3.599 3.960 0.000 0.000 0.273 383 G HA3 -0.361 3.599 3.960 0.000 0.000 0.273 383 G C 0.008 174.968 174.900 0.100 0.000 1.242 383 G CA 0.342 45.558 45.100 0.193 0.000 0.951 383 G HN 0.326 nan 8.290 nan 0.000 0.564 384 E N -0.967 119.269 120.200 0.060 0.000 4.273 384 E HA -0.135 4.215 4.350 0.000 0.000 0.390 384 E C 0.580 177.202 176.600 0.037 0.000 0.590 384 E CA 1.751 58.170 56.400 0.032 0.000 1.435 384 E CB -1.529 28.191 29.700 0.033 0.000 1.844 384 E HN 0.887 nan 8.360 nan 0.000 0.369 385 E N 1.641 121.876 120.200 0.060 0.000 2.331 385 E HA 0.238 4.588 4.350 0.000 0.000 0.272 385 E C 0.626 177.265 176.600 0.064 0.000 1.036 385 E CA -0.195 56.245 56.400 0.067 0.000 0.864 385 E CB 0.719 30.474 29.700 0.091 0.000 1.035 385 E HN 0.200 nan 8.360 nan 0.000 0.408 386 E N 0.790 121.037 120.200 0.077 0.000 2.349 386 E HA 0.344 4.694 4.350 0.000 0.000 0.265 386 E C -0.793 175.893 176.600 0.144 0.000 1.064 386 E CA -0.638 55.828 56.400 0.111 0.000 0.886 386 E CB 1.161 30.964 29.700 0.171 0.000 1.036 386 E HN 0.062 nan 8.360 nan 0.000 0.413 387 V N 3.207 123.222 119.914 0.169 0.000 2.482 387 V HA 0.247 4.368 4.120 0.000 0.000 0.295 387 V C -0.782 175.479 176.094 0.278 0.000 1.026 387 V CA -0.682 61.718 62.300 0.167 0.000 0.856 387 V CB 0.780 32.639 31.823 0.059 0.000 1.001 387 V HN 0.627 nan 8.190 nan 0.000 0.424 388 F N 5.136 125.050 119.950 -0.059 0.000 2.438 388 F HA 0.477 5.004 4.527 0.000 0.000 0.356 388 F C 0.244 176.013 175.800 -0.051 0.000 1.099 388 F CA -0.526 57.437 58.000 -0.062 0.000 1.185 388 F CB 0.873 39.834 39.000 -0.066 0.000 1.115 388 F HN 0.222 nan 8.300 nan 0.000 0.526 389 L N 6.190 127.463 121.223 0.083 0.000 2.325 389 L HA 0.519 4.859 4.340 0.000 0.000 0.281 389 L C -0.631 176.345 176.870 0.176 0.000 1.004 389 L CA -1.088 53.794 54.840 0.070 0.000 0.823 389 L CB 1.693 43.711 42.059 -0.069 0.000 1.236 389 L HN 0.489 nan 8.230 nan 0.000 0.415 390 I N 0.366 121.060 120.570 0.207 0.000 2.433 390 I HA 1.004 5.174 4.170 0.000 0.000 0.292 390 I C 0.035 176.288 176.117 0.227 0.000 1.001 390 I CA 0.172 61.615 61.300 0.239 0.000 1.119 390 I CB 1.795 39.883 38.000 0.147 0.000 1.289 390 I HN 0.572 nan 8.210 nan 0.000 0.438 391 G N 5.380 114.285 108.800 0.176 0.000 2.929 391 G HA2 0.606 4.566 3.960 0.000 0.000 0.123 391 G HA3 0.606 4.566 3.960 0.000 0.000 0.123 391 G C -1.451 173.229 174.900 -0.367 0.000 1.212 391 G CA -0.400 44.695 45.100 -0.008 0.000 1.238 391 G HN 0.913 nan 8.290 nan 0.000 0.617 392 K N -0.990 118.986 120.400 -0.708 0.000 2.597 392 K HA 0.519 4.839 4.320 0.000 0.000 0.282 392 K C -0.609 175.568 176.600 -0.706 0.000 0.975 392 K CA -0.472 55.425 56.287 -0.650 0.000 0.867 392 K CB 1.069 33.409 32.500 -0.267 0.000 1.465 392 K HN 0.656 nan 8.250 nan 0.000 0.417 393 N N 0.458 118.888 118.700 -0.450 0.000 2.756 393 N HA -0.150 4.591 4.740 0.000 0.000 0.248 393 N C -1.434 174.054 175.510 -0.037 0.000 1.062 393 N CA 0.153 53.086 53.050 -0.194 0.000 0.696 393 N CB -0.919 37.512 38.487 -0.093 0.000 0.946 393 N HN 0.316 nan 8.380 nan 0.000 0.548 394 F N 1.387 121.373 119.950 0.059 0.000 2.451 394 F HA 0.289 4.816 4.527 0.000 0.000 0.356 394 F C 0.898 176.855 175.800 0.261 0.000 1.178 394 F CA -0.562 57.498 58.000 0.099 0.000 1.210 394 F CB 0.127 39.093 39.000 -0.057 0.000 1.504 394 F HN 0.013 nan 8.300 nan 0.000 0.598 395 L N 1.842 123.263 121.223 0.331 0.000 2.470 395 L HA 0.138 4.478 4.340 0.000 0.000 0.243 395 L C 1.947 178.895 176.870 0.130 0.000 1.227 395 L CA -0.133 54.818 54.840 0.184 0.000 0.824 395 L CB 0.001 42.111 42.059 0.085 0.000 1.175 395 L HN 0.336 nan 8.230 nan 0.000 0.503 396 K N 1.041 121.407 120.400 -0.056 0.000 2.113 396 K HA -0.109 4.211 4.320 0.000 0.000 0.208 396 K C 1.325 177.857 176.600 -0.113 0.000 1.047 396 K CA 1.507 57.674 56.287 -0.199 0.000 0.928 396 K CB -0.545 31.858 32.500 -0.162 0.000 0.716 396 K HN 0.800 nan 8.250 nan 0.000 0.446 397 G N 0.333 109.118 108.800 -0.024 0.000 3.591 397 G HA2 0.041 4.001 3.960 0.000 0.000 0.282 397 G HA3 0.041 4.001 3.960 0.000 0.000 0.282 397 G C -0.303 174.618 174.900 0.035 0.000 1.238 397 G CA 0.075 45.172 45.100 -0.005 0.000 0.993 397 G HN 0.375 nan 8.290 nan 0.000 0.542 398 T N -1.526 113.093 114.554 0.108 0.000 2.910 398 T HA 0.591 4.941 4.350 0.000 0.000 0.293 398 T C -0.251 174.475 174.700 0.044 0.000 1.015 398 T CA -0.381 61.779 62.100 0.100 0.000 1.094 398 T CB 2.159 71.138 68.868 0.185 0.000 0.968 398 T HN 0.118 nan 8.240 nan 0.000 0.521 399 K N 1.780 122.156 120.400 -0.040 0.000 2.422 399 K HA 0.562 4.882 4.320 0.000 0.000 0.251 399 K C -1.321 175.200 176.600 -0.132 0.000 0.933 399 K CA -1.042 55.202 56.287 -0.071 0.000 0.798 399 K CB 2.724 35.181 32.500 -0.072 0.000 1.238 399 K HN 0.440 nan 8.250 nan 0.000 0.428 400 V N 4.283 124.136 119.914 -0.102 0.000 2.383 400 V HA 0.299 4.419 4.120 0.000 0.000 0.275 400 V C -0.227 175.879 176.094 0.020 0.000 1.036 400 V CA -0.649 61.605 62.300 -0.078 0.000 0.889 400 V CB 0.732 32.535 31.823 -0.032 0.000 0.985 400 V HN 0.570 nan 8.190 nan 0.000 0.459 401 I N 5.372 125.947 120.570 0.008 0.000 2.389 401 I HA 0.443 4.614 4.170 0.000 0.000 0.288 401 I C -0.476 175.805 176.117 0.272 0.000 0.999 401 I CA -0.713 60.667 61.300 0.134 0.000 1.129 401 I CB 1.406 39.445 38.000 0.064 0.000 1.288 401 I HN 0.365 nan 8.210 nan 0.000 0.444 402 F N 5.085 125.023 119.950 -0.021 0.000 2.405 402 F HA 0.489 5.016 4.527 0.000 0.000 0.355 402 F C 0.628 176.373 175.800 -0.091 0.000 1.121 402 F CA -0.254 57.757 58.000 0.017 0.000 1.112 402 F CB 1.034 40.092 39.000 0.096 0.000 1.126 402 F HN 0.456 nan 8.300 nan 0.000 0.481 403 Q N 1.938 121.832 119.800 0.157 0.000 2.495 403 Q HA 0.315 4.655 4.340 0.000 0.000 0.287 403 Q C 0.290 176.494 176.000 0.340 0.000 1.078 403 Q CA -0.581 55.295 55.803 0.121 0.000 0.793 403 Q CB 2.033 30.758 28.738 -0.022 0.000 1.459 403 Q HN 0.710 nan 8.270 nan 0.000 0.422 404 E N 0.294 120.751 120.200 0.427 0.000 2.086 404 E HA 0.037 4.387 4.350 0.000 0.000 0.190 404 E C 0.215 176.936 176.600 0.203 0.000 0.975 404 E CA 0.570 57.217 56.400 0.411 0.000 0.813 404 E CB 0.436 30.426 29.700 0.483 0.000 0.768 404 E HN 0.502 nan 8.360 nan 0.000 0.457 405 N N -1.732 117.039 118.700 0.119 0.000 3.649 405 N HA 0.165 4.905 4.740 0.000 0.000 0.342 405 N C -1.196 174.288 175.510 -0.044 0.000 1.609 405 N CA -0.400 52.674 53.050 0.040 0.000 0.692 405 N CB 1.626 40.150 38.487 0.060 0.000 2.712 405 N HN -0.248 nan 8.380 nan 0.000 0.598 406 V N 1.306 121.193 119.914 -0.045 0.000 2.802 406 V HA 0.266 4.386 4.120 0.000 0.000 0.350 406 V C -0.105 175.965 176.094 -0.041 0.000 1.233 406 V CA -0.215 62.033 62.300 -0.086 0.000 1.337 406 V CB 0.083 31.856 31.823 -0.084 0.000 1.497 406 V HN 0.505 nan 8.190 nan 0.000 0.616 407 S N 1.123 116.813 115.700 -0.016 0.000 2.835 407 S HA 0.150 4.620 4.470 0.000 0.000 0.286 407 S C 1.161 175.764 174.600 0.005 0.000 1.194 407 S CA -0.630 57.574 58.200 0.006 0.000 1.031 407 S CB 0.056 63.274 63.200 0.031 0.000 1.216 407 S HN 0.578 nan 8.310 nan 0.000 0.502 408 D N 3.412 123.812 120.400 -0.001 0.000 2.204 408 D HA -0.205 4.435 4.640 0.000 0.000 0.189 408 D C 1.610 177.920 176.300 0.018 0.000 1.006 408 D CA 1.626 55.631 54.000 0.009 0.000 0.855 408 D CB -0.009 40.798 40.800 0.012 0.000 0.946 408 D HN 0.622 nan 8.370 nan 0.000 0.448 409 E N 0.636 120.847 120.200 0.018 0.000 2.033 409 E HA -0.108 4.242 4.350 0.000 0.000 0.199 409 E C 0.858 177.471 176.600 0.022 0.000 1.011 409 E CA 1.035 57.446 56.400 0.019 0.000 0.815 409 E CB -0.210 29.501 29.700 0.018 0.000 0.755 409 E HN 0.229 nan 8.360 nan 0.000 0.451 410 N N -1.932 116.785 118.700 0.028 0.000 4.091 410 N HA -0.019 4.721 4.740 0.000 0.000 0.196 410 N C -1.750 173.798 175.510 0.064 0.000 1.048 410 N CA 0.423 53.496 53.050 0.039 0.000 1.120 410 N CB 0.833 39.341 38.487 0.035 0.000 1.637 410 N HN -0.058 nan 8.380 nan 0.000 0.727 411 S N 2.556 118.315 115.700 0.098 0.000 2.646 411 S HA 0.220 4.690 4.470 0.000 0.000 0.217 411 S C -0.929 173.851 174.600 0.299 0.000 0.836 411 S CA -0.327 57.970 58.200 0.162 0.000 1.094 411 S CB -0.863 62.414 63.200 0.128 0.000 1.557 411 S HN 0.856 nan 8.310 nan 0.000 0.449 412 W N 2.453 123.790 121.300 0.061 0.000 3.084 412 W HA -0.187 4.473 4.660 0.000 0.000 0.446 412 W C -1.288 175.325 176.519 0.157 0.000 1.854 412 W CA 0.533 57.935 57.345 0.095 0.000 0.460 412 W CB -0.875 28.676 29.460 0.150 0.000 2.859 412 W HN 0.578 nan 8.180 nan 0.000 0.419 413 K N 4.165 124.124 120.400 -0.735 0.000 2.395 413 K HA 0.836 5.157 4.320 0.000 0.000 0.245 413 K C -0.754 175.303 176.600 -0.905 0.000 1.017 413 K CA -1.165 54.712 56.287 -0.684 0.000 0.852 413 K CB 2.367 34.736 32.500 -0.219 0.000 1.311 413 K HN 0.228 nan 8.250 nan 0.000 0.452 414 S N 0.585 115.953 115.700 -0.553 0.000 2.570 414 S HA 0.109 4.579 4.470 0.000 0.000 0.286 414 S C -1.830 172.704 174.600 -0.109 0.000 1.143 414 S CA -0.771 57.236 58.200 -0.322 0.000 0.921 414 S CB 1.028 64.043 63.200 -0.308 0.000 1.108 414 S HN 0.530 nan 8.310 nan 0.000 0.456 415 E N 2.451 122.607 120.200 -0.075 0.000 2.257 415 E HA 0.477 4.827 4.350 0.000 0.000 0.278 415 E C 0.137 176.702 176.600 -0.058 0.000 1.049 415 E CA -0.227 56.149 56.400 -0.041 0.000 0.876 415 E CB 1.100 30.774 29.700 -0.042 0.000 1.035 415 E HN 0.628 nan 8.360 nan 0.000 0.419 416 A N 3.853 126.644 122.820 -0.049 0.000 2.327 416 A HA 0.103 4.423 4.320 0.000 0.000 0.283 416 A C 0.202 177.739 177.584 -0.078 0.000 1.127 416 A CA -0.471 51.482 52.037 -0.141 0.000 0.810 416 A CB 0.502 19.404 19.000 -0.164 0.000 1.066 416 A HN 0.730 nan 8.150 nan 0.000 0.492 417 E N 1.794 121.945 120.200 -0.081 0.000 2.376 417 E HA 0.289 4.640 4.350 0.000 0.000 0.266 417 E C -0.802 175.774 176.600 -0.040 0.000 1.009 417 E CA 0.021 56.394 56.400 -0.046 0.000 0.902 417 E CB 0.335 30.013 29.700 -0.036 0.000 0.972 417 E HN 0.537 nan 8.360 nan 0.000 0.439 418 I N 3.196 123.754 120.570 -0.020 0.000 2.437 418 I HA 0.098 4.269 4.170 0.000 0.000 0.298 418 I C 0.065 176.186 176.117 0.007 0.000 0.984 418 I CA -0.813 60.475 61.300 -0.020 0.000 1.214 418 I CB 1.450 39.456 38.000 0.009 0.000 1.365 418 I HN 0.519 nan 8.210 nan 0.000 0.469 419 D N 6.005 126.397 120.400 -0.013 0.000 2.325 419 D HA 0.137 4.777 4.640 0.000 0.000 0.251 419 D C 0.585 176.926 176.300 0.068 0.000 1.196 419 D CA -0.246 53.758 54.000 0.007 0.000 0.866 419 D CB 1.128 41.907 40.800 -0.034 0.000 1.101 419 D HN 0.286 nan 8.370 nan 0.000 0.476 420 M N 2.630 122.283 119.600 0.088 0.000 2.334 420 M HA 0.010 4.490 4.480 0.000 0.000 0.266 420 M C 1.447 177.818 176.300 0.118 0.000 1.082 420 M CA 0.811 56.193 55.300 0.137 0.000 1.141 420 M CB -0.831 31.814 32.600 0.075 0.000 1.380 420 M HN 0.503 nan 8.290 nan 0.000 0.440 421 E N 0.289 120.532 120.200 0.071 0.000 2.510 421 E HA -0.062 4.288 4.350 0.000 0.000 0.202 421 E C 0.622 177.269 176.600 0.079 0.000 1.072 421 E CA 0.487 56.923 56.400 0.061 0.000 0.883 421 E CB -0.020 29.703 29.700 0.037 0.000 0.818 421 E HN 0.424 nan 8.360 nan 0.000 0.548 422 L N -0.187 121.100 121.223 0.107 0.000 3.556 422 L HA 0.206 4.546 4.340 0.000 0.000 0.346 422 L C -0.227 176.764 176.870 0.203 0.000 1.340 422 L CA -0.659 54.259 54.840 0.130 0.000 0.962 422 L CB 0.444 42.523 42.059 0.034 0.000 1.384 422 L HN 0.039 nan 8.230 nan 0.000 0.615 423 F N 1.841 121.829 119.950 0.063 0.000 2.506 423 F HA 0.314 4.841 4.527 0.000 0.000 0.351 423 F C 0.320 176.164 175.800 0.074 0.000 1.136 423 F CA 0.629 58.666 58.000 0.062 0.000 1.298 423 F CB 0.325 39.334 39.000 0.015 0.000 1.145 423 F HN 0.052 nan 8.300 nan 0.000 0.593 424 H N 4.421 123.499 119.070 0.013 0.000 3.112 424 H HA 0.099 4.655 4.556 0.000 0.000 0.347 424 H C 0.128 175.452 175.328 -0.006 0.000 1.188 424 H CA -0.371 55.643 56.048 -0.055 0.000 1.240 424 H CB 1.560 30.881 29.762 -0.735 0.000 1.920 424 H HN 0.838 nan 8.280 nan 0.000 0.535 425 Q N 2.430 122.166 119.800 -0.107 0.000 2.234 425 Q HA -0.107 4.233 4.340 0.000 0.000 0.206 425 Q C 0.094 176.078 176.000 -0.027 0.000 0.980 425 Q CA 1.653 57.486 55.803 0.049 0.000 0.869 425 Q CB 0.286 28.955 28.738 -0.115 0.000 0.912 425 Q HN 0.493 nan 8.270 nan 0.000 0.436 426 N N -0.326 118.569 118.700 0.324 0.000 2.250 426 N HA 0.023 4.763 4.740 0.000 0.000 0.190 426 N C -0.386 175.166 175.510 0.071 0.000 1.116 426 N CA 0.313 53.315 53.050 -0.081 0.000 0.881 426 N CB 0.662 39.118 38.487 -0.051 0.000 1.006 426 N HN 0.479 nan 8.380 nan 0.000 0.491 427 H N -1.125 118.103 119.070 0.263 0.000 3.037 427 H HA 0.548 5.104 4.556 0.000 0.000 0.355 427 H C -1.443 173.902 175.328 0.028 0.000 1.263 427 H CA -1.034 55.129 56.048 0.191 0.000 1.129 427 H CB 1.530 31.270 29.762 -0.037 0.000 1.861 427 H HN -0.145 nan 8.280 nan 0.000 0.546 428 L N -0.457 120.810 121.223 0.073 0.000 2.591 428 L HA 0.546 4.886 4.340 0.000 0.000 0.257 428 L C -1.759 174.954 176.870 -0.261 0.000 0.935 428 L CA -0.906 53.810 54.840 -0.206 0.000 0.873 428 L CB 1.475 43.200 42.059 -0.557 0.000 1.397 428 L HN 0.669 nan 8.230 nan 0.000 0.414 429 I N 3.252 123.649 120.570 -0.289 0.000 2.330 429 I HA 0.677 4.847 4.170 0.000 0.000 0.289 429 I C -0.083 175.946 176.117 -0.147 0.000 1.001 429 I CA -1.015 60.109 61.300 -0.293 0.000 1.193 429 I CB 1.726 39.460 38.000 -0.443 0.000 1.345 429 I HN 0.651 nan 8.210 nan 0.000 0.461 430 V N 3.037 122.901 119.914 -0.082 0.000 2.815 430 V HA 0.583 4.703 4.120 0.000 0.000 0.314 430 V C -0.409 175.670 176.094 -0.024 0.000 1.064 430 V CA -0.973 61.296 62.300 -0.052 0.000 0.952 430 V CB 1.865 33.665 31.823 -0.038 0.000 1.020 430 V HN 0.576 nan 8.190 nan 0.000 0.439 431 K N 2.216 122.583 120.400 -0.055 0.000 2.156 431 K HA 0.596 4.917 4.320 0.000 0.000 0.271 431 K C -0.823 175.672 176.600 -0.176 0.000 0.995 431 K CA -0.738 55.511 56.287 -0.063 0.000 0.890 431 K CB 2.075 34.548 32.500 -0.044 0.000 1.073 431 K HN 0.650 nan 8.250 nan 0.000 0.454 432 V N 6.073 125.884 119.914 -0.172 0.000 2.485 432 V HA 0.031 4.151 4.120 0.000 0.000 0.287 432 V C -1.738 174.181 176.094 -0.293 0.000 1.022 432 V CA -1.171 60.906 62.300 -0.372 0.000 1.067 432 V CB 0.099 31.855 31.823 -0.113 0.000 0.967 432 V HN 0.692 nan 8.190 nan 0.000 0.479 433 P HA 0.224 nan 4.420 nan 0.000 0.276 433 P C -2.596 174.783 177.300 0.130 0.000 1.230 433 P CA -1.665 61.345 63.100 -0.150 0.000 0.776 433 P CB 0.488 32.070 31.700 -0.196 0.000 0.888 434 P HA 0.026 nan 4.420 nan 0.000 0.271 434 P C -0.391 176.950 177.300 0.068 0.000 1.216 434 P CA 0.030 63.206 63.100 0.125 0.000 0.776 434 P CB 0.345 32.076 31.700 0.052 0.000 0.881 435 Y N 3.187 123.240 120.300 -0.412 0.000 2.379 435 Y HA -0.035 4.515 4.550 0.000 0.000 0.337 435 Y C 2.149 177.634 175.900 -0.692 0.000 1.238 435 Y CA 0.236 57.772 58.100 -0.940 0.000 1.405 435 Y CB 0.432 38.052 38.460 -1.401 0.000 1.310 435 Y HN 0.531 nan 8.280 nan 0.000 0.569 436 H N -0.389 117.785 119.070 -1.493 0.000 2.491 436 H HA 0.015 4.571 4.556 0.000 0.000 0.290 436 H C -0.132 174.755 175.328 -0.736 0.000 1.050 436 H CA 1.365 56.794 56.048 -1.032 0.000 1.309 436 H CB -0.029 28.970 29.762 -1.271 0.000 1.392 436 H HN 0.410 nan 8.280 nan 0.000 0.554 437 D N 0.631 120.506 120.400 -0.876 0.000 2.460 437 D HA 0.059 4.699 4.640 0.000 0.000 0.268 437 D C 0.496 176.688 176.300 -0.179 0.000 1.153 437 D CA -0.383 53.457 54.000 -0.266 0.000 0.929 437 D CB 0.393 41.120 40.800 -0.121 0.000 1.015 437 D HN 0.170 nan 8.370 nan 0.000 0.502 438 Q N 0.779 120.442 119.800 -0.228 0.000 2.449 438 Q HA -0.159 4.181 4.340 0.000 0.000 0.214 438 Q C 0.046 175.764 176.000 -0.470 0.000 0.986 438 Q CA 1.099 56.694 55.803 -0.346 0.000 0.893 438 Q CB -0.189 28.278 28.738 -0.451 0.000 0.940 438 Q HN 0.648 nan 8.270 nan 0.000 0.477 439 H N -0.588 118.470 119.070 -0.020 0.000 2.502 439 H HA 0.265 4.821 4.556 0.000 0.000 0.268 439 H C 0.226 175.556 175.328 0.003 0.000 1.177 439 H CA -0.461 55.583 56.048 -0.007 0.000 0.961 439 H CB -0.164 29.593 29.762 -0.008 0.000 1.737 439 H HN 0.171 nan 8.280 nan 0.000 0.569 440 I N -2.083 118.528 120.570 0.069 0.000 2.696 440 I HA 0.157 4.327 4.170 0.000 0.000 0.284 440 I C 0.471 176.615 176.117 0.046 0.000 1.129 440 I CA -0.005 61.332 61.300 0.061 0.000 1.410 440 I CB 1.402 39.424 38.000 0.038 0.000 1.399 440 I HN -0.005 nan 8.210 nan 0.000 0.579 441 T N 5.237 119.814 114.554 0.039 0.000 3.044 441 T HA 0.353 4.704 4.350 0.000 0.000 0.255 441 T C 0.549 175.257 174.700 0.013 0.000 1.073 441 T CA 0.372 62.489 62.100 0.028 0.000 1.125 441 T CB -0.081 68.803 68.868 0.026 0.000 0.908 441 T HN 0.416 nan 8.240 nan 0.000 0.480 442 L N 1.076 122.304 121.223 0.009 0.000 2.354 442 L HA 0.470 4.810 4.340 0.000 0.000 0.264 442 L C -2.723 174.135 176.870 -0.020 0.000 1.008 442 L CA -2.832 52.005 54.840 -0.004 0.000 0.819 442 L CB 1.960 44.020 42.059 0.001 0.000 1.339 442 L HN -0.239 nan 8.230 nan 0.000 0.420 443 P HA 0.033 nan 4.420 nan 0.000 0.263 443 P C -0.983 176.284 177.300 -0.055 0.000 1.195 443 P CA 0.017 63.086 63.100 -0.051 0.000 0.762 443 P CB 0.545 32.214 31.700 -0.053 0.000 0.799 444 V N 3.386 123.246 119.914 -0.090 0.000 2.398 444 V HA 0.307 4.427 4.120 0.000 0.000 0.286 444 V C 0.466 176.536 176.094 -0.041 0.000 1.026 444 V CA -0.350 61.899 62.300 -0.085 0.000 0.868 444 V CB 1.657 33.343 31.823 -0.229 0.000 0.982 444 V HN 0.456 nan 8.190 nan 0.000 0.443 445 S N 4.162 119.863 115.700 0.003 0.000 2.475 445 S HA 0.687 5.157 4.470 0.000 0.000 0.281 445 S C -0.413 174.247 174.600 0.100 0.000 1.198 445 S CA -0.472 57.742 58.200 0.023 0.000 1.063 445 S CB 0.830 64.035 63.200 0.008 0.000 0.972 445 S HN 0.897 nan 8.310 nan 0.000 0.486 446 V N 2.531 122.540 119.914 0.158 0.000 3.155 446 V HA 1.048 5.169 4.120 0.000 0.000 0.313 446 V C 0.323 176.508 176.094 0.151 0.000 1.162 446 V CA -0.675 61.770 62.300 0.242 0.000 1.048 446 V CB 1.323 33.443 31.823 0.495 0.000 1.092 446 V HN 0.866 nan 8.190 nan 0.000 0.447 447 G N 0.272 109.132 108.800 0.101 0.000 2.454 447 G HA2 0.776 4.736 3.960 0.000 0.000 0.329 447 G HA3 0.776 4.736 3.960 0.000 0.000 0.329 447 G C -1.266 173.566 174.900 -0.114 0.000 1.177 447 G CA -0.863 44.225 45.100 -0.021 0.000 0.951 447 G HN 0.815 nan 8.290 nan 0.000 0.485 448 I N 0.737 121.204 120.570 -0.172 0.000 2.545 448 I HA 0.533 4.703 4.170 0.000 0.000 0.292 448 I C -0.840 175.300 176.117 0.038 0.000 1.040 448 I CA -0.990 60.170 61.300 -0.233 0.000 1.068 448 I CB 2.265 39.935 38.000 -0.550 0.000 1.251 448 I HN 0.754 nan 8.210 nan 0.000 0.424 449 Y N 3.918 124.126 120.300 -0.154 0.000 2.656 449 Y HA 0.784 5.334 4.550 0.000 0.000 0.334 449 Y C -1.560 174.298 175.900 -0.070 0.000 1.179 449 Y CA -1.380 56.669 58.100 -0.085 0.000 1.050 449 Y CB 1.382 39.804 38.460 -0.063 0.000 1.308 449 Y HN 0.253 nan 8.280 nan 0.000 0.456 450 V N 0.749 120.571 119.914 -0.152 0.000 2.715 450 V HA 0.840 4.960 4.120 0.000 0.000 0.310 450 V C -0.278 175.648 176.094 -0.279 0.000 1.054 450 V CA -0.941 61.210 62.300 -0.249 0.000 0.928 450 V CB 1.036 32.772 31.823 -0.145 0.000 1.007 450 V HN 0.993 nan 8.190 nan 0.000 0.437 451 V N 0.199 119.949 119.914 -0.274 0.000 2.459 451 V HA 0.835 4.955 4.120 0.000 0.000 0.295 451 V C -0.039 176.017 176.094 -0.063 0.000 1.029 451 V CA -0.136 62.051 62.300 -0.188 0.000 0.874 451 V CB 1.112 32.800 31.823 -0.224 0.000 0.985 451 V HN 1.113 nan 8.190 nan 0.000 0.438 452 T N 2.394 116.942 114.554 -0.009 0.000 2.885 452 T HA 0.322 4.672 4.350 0.000 0.000 0.285 452 T C 0.895 175.605 174.700 0.017 0.000 1.019 452 T CA -0.387 61.736 62.100 0.038 0.000 1.010 452 T CB 1.515 70.433 68.868 0.083 0.000 1.022 452 T HN 0.900 nan 8.240 nan 0.000 0.466 453 N N 2.536 121.247 118.700 0.018 0.000 2.580 453 N HA -0.081 4.659 4.740 0.000 0.000 0.193 453 N C 1.266 176.779 175.510 0.006 0.000 1.075 453 N CA 1.516 54.568 53.050 0.004 0.000 0.921 453 N CB -0.087 38.400 38.487 -0.001 0.000 0.950 453 N HN 0.639 nan 8.380 nan 0.000 0.449 454 A N -2.163 120.666 122.820 0.014 0.000 2.192 454 A HA 0.617 4.937 4.320 0.000 0.000 0.208 454 A C 0.957 178.552 177.584 0.018 0.000 1.220 454 A CA 0.712 52.757 52.037 0.014 0.000 0.900 454 A CB 0.377 19.387 19.000 0.016 0.000 0.937 454 A HN 0.402 nan 8.150 nan 0.000 0.487 455 G N -0.813 108.000 108.800 0.020 0.000 2.348 455 G HA2 0.487 4.447 3.960 0.000 0.000 0.296 455 G HA3 0.487 4.447 3.960 0.000 0.000 0.296 455 G C -1.667 173.243 174.900 0.016 0.000 1.258 455 G CA -0.951 44.165 45.100 0.026 0.000 0.868 455 G HN 0.209 nan 8.290 nan 0.000 0.488 456 R N 0.284 120.808 120.500 0.039 0.000 2.561 456 R HA 0.507 4.847 4.340 0.000 0.000 0.297 456 R C -0.057 176.303 176.300 0.100 0.000 0.969 456 R CA -0.460 55.654 56.100 0.022 0.000 0.879 456 R CB 1.933 32.258 30.300 0.041 0.000 1.178 456 R HN 0.746 nan 8.270 nan 0.000 0.445 457 S N 2.507 118.264 115.700 0.096 0.000 2.711 457 S HA -0.093 4.377 4.470 0.000 0.000 0.335 457 S C 1.130 175.856 174.600 0.209 0.000 1.175 457 S CA -0.260 58.033 58.200 0.155 0.000 1.372 457 S CB -0.078 63.214 63.200 0.153 0.000 1.337 457 S HN 0.647 nan 8.310 nan 0.000 0.572 458 H N 3.085 122.224 119.070 0.116 0.000 2.460 458 H HA -0.135 4.421 4.556 0.000 0.000 0.297 458 H C 0.283 175.661 175.328 0.084 0.000 1.103 458 H CA 1.780 57.890 56.048 0.104 0.000 1.292 458 H CB -0.151 29.651 29.762 0.066 0.000 1.376 458 H HN 0.832 nan 8.280 nan 0.000 0.531 459 D N 0.925 121.464 120.400 0.233 0.000 2.317 459 D HA 0.098 4.739 4.640 0.000 0.000 0.252 459 D C 0.014 176.375 176.300 0.103 0.000 1.174 459 D CA -0.252 53.845 54.000 0.161 0.000 0.866 459 D CB 2.047 42.924 40.800 0.129 0.000 1.127 459 D HN -0.040 nan 8.370 nan 0.000 0.467 460 V N 2.254 122.198 119.914 0.049 0.000 2.481 460 V HA 0.145 4.265 4.120 0.000 0.000 0.286 460 V C -0.478 175.627 176.094 0.019 0.000 1.042 460 V CA -0.535 61.772 62.300 0.012 0.000 0.928 460 V CB 1.502 33.277 31.823 -0.080 0.000 0.986 460 V HN 0.500 nan 8.190 nan 0.000 0.462 461 Q N 6.629 126.437 119.800 0.012 0.000 2.235 461 Q HA 0.493 4.833 4.340 0.000 0.000 0.250 461 Q C -2.537 173.473 176.000 0.018 0.000 0.909 461 Q CA -2.103 53.714 55.803 0.024 0.000 0.910 461 Q CB 1.585 30.330 28.738 0.012 0.000 1.223 461 Q HN 0.560 nan 8.270 nan 0.000 0.432 462 P HA 0.376 nan 4.420 nan 0.000 0.288 462 P C -1.160 176.227 177.300 0.145 0.000 1.267 462 P CA -0.335 62.805 63.100 0.067 0.000 0.815 462 P CB 0.551 32.275 31.700 0.040 0.000 0.989 463 F N 1.190 121.094 119.950 -0.076 0.000 2.588 463 F HA 0.411 4.938 4.527 0.000 0.000 0.314 463 F C -1.012 174.717 175.800 -0.120 0.000 1.134 463 F CA -0.135 57.797 58.000 -0.113 0.000 0.961 463 F CB 1.609 40.471 39.000 -0.231 0.000 1.239 463 F HN 0.065 nan 8.300 nan 0.000 0.448 464 T N 5.527 119.670 114.554 -0.684 0.000 2.758 464 T HA 0.353 4.704 4.350 0.000 0.000 0.285 464 T C -1.142 173.231 174.700 -0.545 0.000 0.981 464 T CA -0.174 61.660 62.100 -0.444 0.000 0.965 464 T CB 0.326 69.021 68.868 -0.287 0.000 0.927 464 T HN 0.318 nan 8.240 nan 0.000 0.448 465 Y N 2.739 122.883 120.300 -0.260 0.000 2.316 465 Y HA 0.446 4.996 4.550 0.000 0.000 0.331 465 Y C 1.353 177.120 175.900 -0.221 0.000 1.083 465 Y CA -0.534 57.428 58.100 -0.230 0.000 1.206 465 Y CB 1.047 39.264 38.460 -0.407 0.000 1.195 465 Y HN 0.629 nan 8.280 nan 0.000 0.497 466 T N 2.249 116.814 114.554 0.018 0.000 2.863 466 T HA 0.558 4.908 4.350 0.000 0.000 0.285 466 T C -2.914 171.784 174.700 -0.003 0.000 1.009 466 T CA -2.944 59.143 62.100 -0.022 0.000 0.989 466 T CB 1.954 70.795 68.868 -0.046 0.000 1.004 466 T HN 0.178 nan 8.240 nan 0.000 0.455 467 P HA 0.085 nan 4.420 nan 0.000 0.267 467 P C -0.121 177.177 177.300 -0.003 0.000 1.195 467 P CA 0.066 63.161 63.100 -0.008 0.000 0.773 467 P CB 0.376 32.075 31.700 -0.002 0.000 0.837 468 D N 0.000 120.395 120.400 -0.008 0.000 6.856 468 D HA 0.000 4.640 4.640 0.000 0.000 0.175 468 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 468 D CB 0.000 40.783 40.800 -0.029 0.000 0.688 468 D HN 0.000 nan 8.370 nan 0.000 0.683