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 2dg2_1_F DATA FIRST_RESID 26 DATA SEQUENCE AVKYLSQEEA QAVDQELFNE YQFSVDQLXE LAGLSCATAI AKAYPPTSXS DATA SEQUENCE KSPPTVLVIC GPGNNGGDGL VCARHLKLFG YQPTIYYPKR PNKPLFTGLV DATA SEQUENCE TQCQKXDIPF LGEXPPEPXX VDELYELVVD AIFGFSFKGD VREPFHSILS DATA SEQUENCE VLSGLTVPIA SIDIPSGWDV EKGNPSGIQP DLLISLTAPK KSATHFTGRY DATA SEQUENCE HYLGGRFVPP ALEKKYQLNL PSYPDTECVY RLQ 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 26 A HA 0.000 nan 4.320 nan 0.000 0.244 26 A C 0.000 177.594 177.584 0.017 0.000 1.274 26 A CA 0.000 52.037 52.037 0.000 0.000 0.836 26 A CB 0.000 19.010 19.000 0.017 0.000 0.831 27 V N 2.251 122.184 119.914 0.032 0.000 2.686 27 V HA 0.378 4.472 4.120 -0.043 0.000 0.295 27 V C 0.786 176.971 176.094 0.151 0.000 1.055 27 V CA 0.206 62.521 62.300 0.024 0.000 1.050 27 V CB 1.071 32.852 31.823 -0.071 0.000 0.984 27 V HN 1.033 nan 8.190 nan 0.000 0.482 28 K N 5.066 125.526 120.400 0.099 0.000 2.180 28 K HA 0.196 4.490 4.320 -0.043 0.000 0.251 28 K C -1.328 175.434 176.600 0.270 0.000 1.014 28 K CA -0.064 56.325 56.287 0.170 0.000 0.913 28 K CB 0.445 32.995 32.500 0.084 0.000 1.008 28 K HN 0.723 nan 8.250 nan 0.000 0.490 29 Y N 2.939 123.239 120.300 -0.001 0.000 2.338 29 Y HA 0.252 4.776 4.550 -0.044 0.000 0.328 29 Y C -0.242 175.661 175.900 0.005 0.000 0.965 29 Y CA -1.189 56.914 58.100 0.006 0.000 1.208 29 Y CB 1.221 39.697 38.460 0.026 0.000 1.132 29 Y HN 0.302 nan 8.280 nan 0.000 0.469 30 L N 3.281 124.535 121.223 0.052 0.000 2.461 30 L HA 0.136 4.450 4.340 -0.043 0.000 0.272 30 L C 0.862 177.773 176.870 0.068 0.000 1.197 30 L CA -0.126 54.727 54.840 0.021 0.000 0.836 30 L CB 0.658 42.662 42.059 -0.091 0.000 1.105 30 L HN 0.642 nan 8.230 nan 0.000 0.477 31 S N 1.492 117.236 115.700 0.074 0.000 2.624 31 S HA 0.024 4.467 4.470 -0.043 0.000 0.263 31 S C 0.706 175.360 174.600 0.091 0.000 1.287 31 S CA -0.312 57.944 58.200 0.094 0.000 0.990 31 S CB 1.288 64.544 63.200 0.093 0.000 0.950 31 S HN 0.740 nan 8.310 nan 0.000 0.561 32 Q N 0.203 120.080 119.800 0.128 0.000 2.224 32 Q HA -0.166 4.148 4.340 -0.043 0.000 0.203 32 Q C 1.889 177.991 176.000 0.169 0.000 0.970 32 Q CA 1.899 57.810 55.803 0.180 0.000 0.865 32 Q CB -0.226 28.627 28.738 0.191 0.000 0.922 32 Q HN 0.963 nan 8.270 nan 0.000 0.445 33 E N -0.112 120.162 120.200 0.124 0.000 2.076 33 E HA -0.173 4.151 4.350 -0.043 0.000 0.190 33 E C 1.578 178.241 176.600 0.106 0.000 0.979 33 E CA 1.084 57.556 56.400 0.119 0.000 0.807 33 E CB -0.260 29.503 29.700 0.104 0.000 0.761 33 E HN 0.410 nan 8.360 nan 0.000 0.454 34 E N 1.536 121.784 120.200 0.080 0.000 2.033 34 E HA -0.274 4.050 4.350 -0.043 0.000 0.199 34 E C 2.348 178.886 176.600 -0.104 0.000 1.011 34 E CA 1.255 57.675 56.400 0.033 0.000 0.815 34 E CB -0.420 29.300 29.700 0.033 0.000 0.755 34 E HN 0.416 nan 8.360 nan 0.000 0.451 35 A N 1.310 124.054 122.820 -0.125 0.000 1.958 35 A HA -0.332 3.962 4.320 -0.043 0.000 0.221 35 A C 2.120 179.647 177.584 -0.095 0.000 1.178 35 A CA 2.130 54.006 52.037 -0.268 0.000 0.642 35 A CB -0.635 18.102 19.000 -0.438 0.000 0.816 35 A HN 0.209 nan 8.150 nan 0.000 0.453 36 Q N -1.272 118.616 119.800 0.146 0.000 2.297 36 Q HA 0.154 4.468 4.340 -0.043 0.000 0.204 36 Q C 2.235 178.340 176.000 0.176 0.000 0.962 36 Q CA 1.052 57.021 55.803 0.277 0.000 0.879 36 Q CB -0.277 28.619 28.738 0.263 0.000 0.947 36 Q HN 0.712 nan 8.270 nan 0.000 0.462 37 A N -0.448 122.434 122.820 0.103 0.000 1.832 37 A HA -0.116 4.178 4.320 -0.043 0.000 0.214 37 A C 2.148 179.782 177.584 0.083 0.000 1.204 37 A CA 1.214 53.331 52.037 0.133 0.000 0.606 37 A CB -0.956 18.172 19.000 0.214 0.000 0.849 37 A HN 0.193 nan 8.150 nan 0.000 0.445 38 V N 0.891 120.705 119.914 -0.166 0.000 2.250 38 V HA -0.396 3.697 4.120 -0.043 0.000 0.253 38 V C 2.236 178.317 176.094 -0.021 0.000 1.065 38 V CA 2.807 64.967 62.300 -0.234 0.000 1.039 38 V CB -1.139 30.418 31.823 -0.444 0.000 0.647 38 V HN 0.620 nan 8.190 nan 0.000 0.446 39 D N -1.252 119.183 120.400 0.058 0.000 2.097 39 D HA -0.187 4.427 4.640 -0.043 0.000 0.195 39 D C 2.290 178.807 176.300 0.362 0.000 0.989 39 D CA 1.258 55.406 54.000 0.247 0.000 0.827 39 D CB -0.229 40.833 40.800 0.436 0.000 0.966 39 D HN 0.363 nan 8.370 nan 0.000 0.456 40 Q N 0.733 120.711 119.800 0.298 0.000 2.050 40 Q HA -0.199 4.115 4.340 -0.043 0.000 0.202 40 Q C 1.849 178.014 176.000 0.275 0.000 0.980 40 Q CA 1.332 57.315 55.803 0.301 0.000 0.840 40 Q CB -0.039 28.828 28.738 0.215 0.000 0.898 40 Q HN 0.434 nan 8.270 nan 0.000 0.424 41 E N 0.290 120.631 120.200 0.235 0.000 2.035 41 E HA -0.226 4.098 4.350 -0.043 0.000 0.204 41 E C 2.298 179.068 176.600 0.282 0.000 1.025 41 E CA 1.608 58.169 56.400 0.269 0.000 0.835 41 E CB -0.344 29.548 29.700 0.320 0.000 0.764 41 E HN 0.332 nan 8.360 nan 0.000 0.457 42 L N -0.212 121.096 121.223 0.142 0.000 2.089 42 L HA -0.236 4.078 4.340 -0.043 0.000 0.213 42 L C 2.296 179.133 176.870 -0.056 0.000 1.079 42 L CA 1.295 56.139 54.840 0.007 0.000 0.758 42 L CB -0.364 41.468 42.059 -0.379 0.000 0.891 42 L HN 0.124 nan 8.230 nan 0.000 0.433 43 F N -1.176 118.902 119.950 0.212 0.000 2.743 43 F HA 0.018 4.518 4.527 -0.044 0.000 0.297 43 F C 1.756 177.631 175.800 0.125 0.000 1.131 43 F CA 0.494 58.588 58.000 0.158 0.000 1.426 43 F CB -0.232 38.836 39.000 0.112 0.000 1.116 43 F HN 0.116 nan 8.300 nan 0.000 0.583 44 N N -0.782 118.074 118.700 0.260 0.000 3.046 44 N HA 0.034 4.748 4.740 -0.043 0.000 0.240 44 N C 1.255 176.830 175.510 0.108 0.000 1.017 44 N CA 0.024 53.178 53.050 0.174 0.000 1.126 44 N CB 0.042 38.630 38.487 0.168 0.000 1.642 44 N HN -0.130 nan 8.380 nan 0.000 0.548 45 E N 0.709 120.977 120.200 0.113 0.000 1.963 45 E HA -0.180 4.144 4.350 -0.043 0.000 0.215 45 E C 1.118 177.704 176.600 -0.023 0.000 0.993 45 E CA 1.688 58.097 56.400 0.015 0.000 0.880 45 E CB -0.316 29.386 29.700 0.004 0.000 0.811 45 E HN 0.322 nan 8.360 nan 0.000 0.539 46 Y N 0.656 120.938 120.300 -0.030 0.000 2.538 46 Y HA -0.171 4.353 4.550 -0.043 0.000 0.287 46 Y C 0.734 176.440 175.900 -0.325 0.000 1.157 46 Y CA 1.031 59.027 58.100 -0.173 0.000 1.338 46 Y CB -0.090 38.291 38.460 -0.133 0.000 0.970 46 Y HN 0.099 nan 8.280 nan 0.000 0.564 47 Q N -1.714 118.081 119.800 -0.009 0.000 2.461 47 Q HA -0.237 4.077 4.340 -0.043 0.000 0.273 47 Q C -0.878 175.067 176.000 -0.092 0.000 1.163 47 Q CA 0.654 56.440 55.803 -0.029 0.000 0.929 47 Q CB -2.383 26.323 28.738 -0.054 0.000 1.334 47 Q HN 0.401 nan 8.270 nan 0.000 0.499 48 F N 0.948 120.887 119.950 -0.019 0.000 2.529 48 F HA 0.081 4.582 4.527 -0.043 0.000 0.365 48 F C 1.647 177.467 175.800 0.034 0.000 1.102 48 F CA 0.616 58.556 58.000 -0.100 0.000 1.271 48 F CB 0.495 39.292 39.000 -0.337 0.000 1.120 48 F HN 0.056 nan 8.300 nan 0.000 0.579 49 S N 2.011 117.867 115.700 0.261 0.000 2.645 49 S HA 0.310 4.754 4.470 -0.043 0.000 0.266 49 S C 0.883 175.703 174.600 0.365 0.000 1.258 49 S CA -0.845 57.521 58.200 0.276 0.000 0.990 49 S CB 1.290 64.573 63.200 0.138 0.000 0.967 49 S HN 0.369 nan 8.310 nan 0.000 0.556 50 V N 1.447 121.536 119.914 0.291 0.000 2.307 50 V HA -0.124 3.970 4.120 -0.043 0.000 0.245 50 V C 2.206 178.346 176.094 0.077 0.000 1.045 50 V CA 2.262 64.688 62.300 0.210 0.000 1.024 50 V CB -1.348 30.435 31.823 -0.066 0.000 0.651 50 V HN 0.886 nan 8.190 nan 0.000 0.449 51 D N -0.206 120.201 120.400 0.011 0.000 2.170 51 D HA -0.270 4.344 4.640 -0.043 0.000 0.193 51 D C 2.250 178.537 176.300 -0.021 0.000 1.004 51 D CA 1.749 55.732 54.000 -0.027 0.000 0.860 51 D CB -0.220 40.569 40.800 -0.018 0.000 0.931 51 D HN 0.524 nan 8.370 nan 0.000 0.448 52 Q N -0.523 119.275 119.800 -0.004 0.000 2.020 52 Q HA 0.041 4.354 4.340 -0.043 0.000 0.198 52 Q C 0.953 176.845 176.000 -0.179 0.000 0.974 52 Q CA 0.471 56.245 55.803 -0.048 0.000 0.829 52 Q CB 0.107 28.855 28.738 0.016 0.000 0.894 52 Q HN 0.278 nan 8.270 nan 0.000 0.433 56 L N 0.933 122.145 121.223 -0.018 0.000 2.093 56 L HA 0.089 4.402 4.340 -0.043 0.000 0.208 56 L C 2.454 179.375 176.870 0.085 0.000 1.085 56 L CA 1.456 56.316 54.840 0.034 0.000 0.755 56 L CB -0.459 41.673 42.059 0.121 0.000 0.904 56 L HN 0.284 nan 8.230 nan 0.000 0.435 57 A N 0.549 123.457 122.820 0.147 0.000 1.865 57 A HA -0.153 4.140 4.320 -0.043 0.000 0.217 57 A C 2.420 180.023 177.584 0.031 0.000 1.191 57 A CA 1.866 53.989 52.037 0.144 0.000 0.623 57 A CB -1.394 17.704 19.000 0.165 0.000 0.826 57 A HN 0.428 nan 8.150 nan 0.000 0.444 58 G N -0.337 108.467 108.800 0.007 0.000 2.442 58 G HA2 -0.167 3.767 3.960 -0.043 0.000 0.219 58 G HA3 -0.167 3.767 3.960 -0.043 0.000 0.219 58 G C 1.485 176.326 174.900 -0.098 0.000 1.141 58 G CA 1.287 46.373 45.100 -0.023 0.000 0.763 58 G HN 0.542 nan 8.290 nan 0.000 0.554 59 L N 0.695 121.792 121.223 -0.210 0.000 2.093 59 L HA 0.119 4.433 4.340 -0.043 0.000 0.208 59 L C 2.776 179.550 176.870 -0.161 0.000 1.085 59 L CA 2.348 56.934 54.840 -0.423 0.000 0.755 59 L CB -0.715 41.052 42.059 -0.487 0.000 0.904 59 L HN 0.185 nan 8.230 nan 0.000 0.435 60 S N -1.583 114.060 115.700 -0.095 0.000 2.368 60 S HA -0.192 4.252 4.470 -0.043 0.000 0.224 60 S C 2.131 176.700 174.600 -0.051 0.000 1.029 60 S CA 1.350 59.519 58.200 -0.053 0.000 0.988 60 S CB -0.570 62.605 63.200 -0.042 0.000 0.838 60 S HN 0.709 nan 8.310 nan 0.000 0.462 61 C N 1.556 120.822 119.300 -0.056 0.000 2.413 61 C HA -0.010 4.424 4.460 -0.043 0.000 0.277 61 C C 3.048 177.991 174.990 -0.078 0.000 1.228 61 C CA 0.692 59.668 59.018 -0.070 0.000 1.731 61 C CB -1.669 26.032 27.740 -0.065 0.000 2.042 61 C HN 0.711 nan 8.230 nan 0.000 0.468 62 A N 0.086 122.871 122.820 -0.059 0.000 1.940 62 A HA -0.205 4.089 4.320 -0.043 0.000 0.219 62 A C 2.167 179.855 177.584 0.174 0.000 1.176 62 A CA 2.608 54.641 52.037 -0.008 0.000 0.631 62 A CB -1.044 17.898 19.000 -0.097 0.000 0.814 62 A HN 0.608 nan 8.150 nan 0.000 0.446 63 T N 0.004 114.662 114.554 0.174 0.000 2.812 63 T HA 0.064 4.388 4.350 -0.043 0.000 0.264 63 T C 2.255 176.879 174.700 -0.127 0.000 1.042 63 T CA 1.388 63.546 62.100 0.097 0.000 1.140 63 T CB -0.415 68.478 68.868 0.042 0.000 0.870 63 T HN 0.597 nan 8.240 nan 0.000 0.445 64 A N 1.051 123.738 122.820 -0.222 0.000 1.933 64 A HA -0.030 4.264 4.320 -0.043 0.000 0.218 64 A C 2.252 179.516 177.584 -0.534 0.000 1.175 64 A CA 1.234 52.933 52.037 -0.563 0.000 0.628 64 A CB -0.791 17.904 19.000 -0.509 0.000 0.814 64 A HN 0.509 nan 8.150 nan 0.000 0.444 65 I N -0.432 119.982 120.570 -0.261 0.000 2.315 65 I HA -0.245 3.899 4.170 -0.043 0.000 0.248 65 I C 2.827 178.894 176.117 -0.083 0.000 1.117 65 I CA 1.083 62.298 61.300 -0.141 0.000 1.404 65 I CB -0.128 37.791 38.000 -0.135 0.000 1.071 65 I HN 0.345 nan 8.210 nan 0.000 0.419 66 A N 0.096 122.891 122.820 -0.041 0.000 2.016 66 A HA -0.122 4.172 4.320 -0.043 0.000 0.217 66 A C 2.263 179.808 177.584 -0.065 0.000 1.162 66 A CA 1.086 53.175 52.037 0.088 0.000 0.662 66 A CB -0.254 18.821 19.000 0.126 0.000 0.812 66 A HN 0.277 nan 8.150 nan 0.000 0.450 67 K N -0.329 119.946 120.400 -0.207 0.000 2.044 67 K HA 0.048 4.342 4.320 -0.043 0.000 0.204 67 K C 2.297 178.714 176.600 -0.304 0.000 1.049 67 K CA 1.029 57.184 56.287 -0.220 0.000 0.945 67 K CB -0.218 32.154 32.500 -0.212 0.000 0.724 67 K HN 0.398 nan 8.250 nan 0.000 0.440 68 A N 0.499 122.983 122.820 -0.561 0.000 1.929 68 A HA -0.085 4.209 4.320 -0.043 0.000 0.216 68 A C 0.477 177.522 177.584 -0.898 0.000 1.176 68 A CA 1.004 52.454 52.037 -0.978 0.000 0.628 68 A CB -0.180 17.904 19.000 -1.525 0.000 0.816 68 A HN 0.322 nan 8.150 nan 0.000 0.444 69 Y N 0.198 120.415 120.300 -0.138 0.000 2.562 69 Y HA 0.311 4.839 4.550 -0.036 0.000 0.363 69 Y C -2.618 173.348 175.900 0.109 0.000 0.991 69 Y CA -2.787 55.320 58.100 0.011 0.000 1.121 69 Y CB 0.500 38.992 38.460 0.053 0.000 1.159 69 Y HN 0.152 nan 8.280 nan 0.000 0.651 70 P HA 0.110 nan 4.420 nan 0.000 0.271 70 P C -2.205 175.122 177.300 0.045 0.000 1.216 70 P CA -1.478 61.676 63.100 0.090 0.000 0.776 70 P CB 1.402 33.106 31.700 0.008 0.000 0.881 71 P HA -0.205 nan 4.420 nan 0.000 0.216 71 P C 1.658 178.905 177.300 -0.088 0.000 1.150 71 P CA 2.203 65.179 63.100 -0.207 0.000 0.843 71 P CB -0.539 30.950 31.700 -0.352 0.000 0.787 72 T N -3.253 111.267 114.554 -0.057 0.000 2.833 72 T HA -0.087 4.236 4.350 -0.043 0.000 0.269 72 T C 1.221 175.920 174.700 -0.002 0.000 1.054 72 T CA 0.938 63.020 62.100 -0.029 0.000 1.135 72 T CB -1.097 67.756 68.868 -0.024 0.000 0.869 72 T HN 0.243 nan 8.240 nan 0.000 0.466 76 K N 1.618 122.019 120.400 0.002 0.000 2.202 76 K HA 0.629 4.923 4.320 -0.043 0.000 0.264 76 K C -0.703 175.889 176.600 -0.014 0.000 1.010 76 K CA 0.221 56.506 56.287 -0.005 0.000 0.940 76 K CB 1.307 33.806 32.500 -0.001 0.000 0.983 76 K HN 0.299 nan 8.250 nan 0.000 0.475 77 S N 2.722 118.411 115.700 -0.019 0.000 2.776 77 S HA 0.339 4.783 4.470 -0.043 0.000 0.284 77 S C -2.449 172.137 174.600 -0.023 0.000 1.160 77 S CA -1.385 56.796 58.200 -0.032 0.000 1.051 77 S CB 0.676 63.856 63.200 -0.032 0.000 1.037 77 S HN 0.436 nan 8.310 nan 0.000 0.485 78 P HA 0.435 nan 4.420 nan 0.000 0.272 78 P C -2.980 174.304 177.300 -0.027 0.000 1.223 78 P CA -1.353 61.720 63.100 -0.045 0.000 0.784 78 P CB -0.357 31.330 31.700 -0.021 0.000 0.923 79 P HA 0.154 nan 4.420 nan 0.000 0.278 79 P C -0.187 177.199 177.300 0.142 0.000 1.238 79 P CA -0.147 62.969 63.100 0.027 0.000 0.794 79 P CB 0.370 32.067 31.700 -0.005 0.000 0.955 80 T N -0.768 113.872 114.554 0.144 0.000 2.907 80 T HA 0.663 4.987 4.350 -0.043 0.000 0.284 80 T C -0.348 174.471 174.700 0.199 0.000 1.004 80 T CA -0.650 61.559 62.100 0.182 0.000 1.063 80 T CB 0.611 69.577 68.868 0.163 0.000 0.992 80 T HN 0.146 nan 8.240 nan 0.000 0.483 81 V N 2.684 122.696 119.914 0.163 0.000 2.817 81 V HA 0.502 4.596 4.120 -0.043 0.000 0.303 81 V C -1.102 174.917 176.094 -0.125 0.000 1.151 81 V CA -0.998 61.314 62.300 0.020 0.000 0.929 81 V CB 1.858 33.645 31.823 -0.060 0.000 1.030 81 V HN 0.994 nan 8.190 nan 0.000 0.427 82 L N 5.792 126.845 121.223 -0.284 0.000 2.287 82 L HA 0.782 5.096 4.340 -0.043 0.000 0.287 82 L C -0.677 176.010 176.870 -0.305 0.000 1.022 82 L CA 0.004 54.533 54.840 -0.519 0.000 0.814 82 L CB 1.645 43.200 42.059 -0.838 0.000 1.217 82 L HN 0.469 nan 8.230 nan 0.000 0.420 83 V N 7.040 126.792 119.914 -0.270 0.000 2.357 83 V HA 0.437 4.531 4.120 -0.043 0.000 0.284 83 V C 0.113 176.100 176.094 -0.178 0.000 1.018 83 V CA -0.392 61.780 62.300 -0.215 0.000 0.841 83 V CB 1.315 33.002 31.823 -0.226 0.000 0.991 83 V HN 0.605 nan 8.190 nan 0.000 0.437 84 I N 4.511 125.001 120.570 -0.133 0.000 2.307 84 I HA 0.352 4.496 4.170 -0.043 0.000 0.289 84 I C -0.252 175.793 176.117 -0.120 0.000 1.021 84 I CA -0.045 61.219 61.300 -0.060 0.000 1.224 84 I CB 1.034 39.032 38.000 -0.003 0.000 1.376 84 I HN 0.540 nan 8.210 nan 0.000 0.470 85 C N 5.448 124.674 119.300 -0.125 0.000 2.295 85 C HA 0.620 5.054 4.460 -0.043 0.000 0.331 85 C C 1.250 176.202 174.990 -0.064 0.000 1.280 85 C CA -0.632 58.273 59.018 -0.189 0.000 1.746 85 C CB 0.271 27.745 27.740 -0.443 0.000 2.328 85 C HN 0.935 nan 8.230 nan 0.000 0.521 86 G N 3.452 112.115 108.800 -0.228 0.000 2.525 86 G HA2 0.387 4.320 3.960 -0.043 0.000 0.276 86 G HA3 0.387 4.320 3.960 -0.043 0.000 0.276 86 G C -1.373 173.495 174.900 -0.053 0.000 1.388 86 G CA -0.328 44.549 45.100 -0.371 0.000 1.050 86 G HN 0.522 nan 8.290 nan 0.000 0.520 87 P HA 0.191 nan 4.420 nan 0.000 0.257 87 P C 0.839 178.093 177.300 -0.076 0.000 1.241 87 P CA 0.692 63.799 63.100 0.013 0.000 0.816 87 P CB 0.912 32.682 31.700 0.117 0.000 1.150 88 G N 0.167 108.943 108.800 -0.040 0.000 3.247 88 G HA2 0.152 4.086 3.960 -0.043 0.000 0.163 88 G HA3 0.152 4.086 3.960 -0.043 0.000 0.163 88 G C 0.793 175.770 174.900 0.128 0.000 1.206 88 G CA -0.124 44.984 45.100 0.013 0.000 0.918 88 G HN -0.100 nan 8.290 nan 0.000 0.625 89 N N 0.460 119.272 118.700 0.187 0.000 2.171 89 N HA -0.100 4.614 4.740 -0.043 0.000 0.184 89 N C 1.882 177.476 175.510 0.140 0.000 1.021 89 N CA 0.546 53.733 53.050 0.228 0.000 0.854 89 N CB -0.352 38.231 38.487 0.159 0.000 0.994 89 N HN 0.462 nan 8.380 nan 0.000 0.426 90 N N 0.943 119.683 118.700 0.067 0.000 2.149 90 N HA -0.130 4.584 4.740 -0.043 0.000 0.188 90 N C 1.724 177.209 175.510 -0.041 0.000 1.019 90 N CA 1.362 54.415 53.050 0.005 0.000 0.857 90 N CB -0.143 38.315 38.487 -0.048 0.000 0.997 90 N HN 0.235 nan 8.380 nan 0.000 0.426 91 G N -0.015 108.756 108.800 -0.047 0.000 2.418 91 G HA2 -0.188 3.746 3.960 -0.043 0.000 0.217 91 G HA3 -0.188 3.746 3.960 -0.043 0.000 0.217 91 G C 1.516 176.375 174.900 -0.069 0.000 1.158 91 G CA 1.084 46.121 45.100 -0.104 0.000 0.771 91 G HN 0.451 nan 8.290 nan 0.000 0.545 92 G N 0.927 109.816 108.800 0.148 0.000 2.421 92 G HA2 -0.195 3.739 3.960 -0.043 0.000 0.216 92 G HA3 -0.195 3.739 3.960 -0.043 0.000 0.216 92 G C 1.458 176.361 174.900 0.005 0.000 1.171 92 G CA 1.314 46.502 45.100 0.146 0.000 0.775 92 G HN 0.328 nan 8.290 nan 0.000 0.543 93 D N 0.763 121.171 120.400 0.014 0.000 2.133 93 D HA -0.104 4.510 4.640 -0.043 0.000 0.195 93 D C 2.618 178.885 176.300 -0.054 0.000 0.997 93 D CA 1.401 55.395 54.000 -0.009 0.000 0.840 93 D CB -0.820 39.987 40.800 0.012 0.000 0.947 93 D HN 0.330 nan 8.370 nan 0.000 0.452 94 G N 0.675 109.417 108.800 -0.096 0.000 2.418 94 G HA2 -0.193 3.741 3.960 -0.043 0.000 0.217 94 G HA3 -0.193 3.741 3.960 -0.043 0.000 0.217 94 G C 1.825 176.627 174.900 -0.162 0.000 1.158 94 G CA 0.408 45.422 45.100 -0.144 0.000 0.771 94 G HN 0.261 nan 8.290 nan 0.000 0.545 95 L N 0.234 121.353 121.223 -0.175 0.000 2.042 95 L HA -0.112 4.202 4.340 -0.043 0.000 0.210 95 L C 3.003 179.817 176.870 -0.093 0.000 1.076 95 L CA 0.589 55.341 54.840 -0.147 0.000 0.749 95 L CB -0.668 41.325 42.059 -0.110 0.000 0.893 95 L HN 0.087 nan 8.230 nan 0.000 0.432 96 V N -0.777 119.103 119.914 -0.056 0.000 2.261 96 V HA -0.371 3.723 4.120 -0.043 0.000 0.246 96 V C 2.695 178.811 176.094 0.037 0.000 1.047 96 V CA 1.950 64.251 62.300 0.002 0.000 1.015 96 V CB -0.609 31.234 31.823 0.035 0.000 0.642 96 V HN 0.681 nan 8.190 nan 0.000 0.446 97 C N 0.504 119.791 119.300 -0.022 0.000 2.385 97 C HA -0.240 4.193 4.460 -0.043 0.000 0.275 97 C C 3.094 178.021 174.990 -0.105 0.000 1.207 97 C CA 1.261 60.243 59.018 -0.060 0.000 1.760 97 C CB -1.304 26.379 27.740 -0.095 0.000 2.051 97 C HN 0.604 nan 8.230 nan 0.000 0.467 98 A N 0.701 123.440 122.820 -0.135 0.000 1.902 98 A HA -0.218 4.076 4.320 -0.043 0.000 0.217 98 A C 2.301 179.793 177.584 -0.153 0.000 1.181 98 A CA 2.015 53.955 52.037 -0.162 0.000 0.623 98 A CB -0.838 18.044 19.000 -0.198 0.000 0.818 98 A HN 0.813 nan 8.150 nan 0.000 0.443 99 R N -1.369 119.035 120.500 -0.161 0.000 2.081 99 R HA -0.178 4.136 4.340 -0.043 0.000 0.235 99 R C 2.016 178.127 176.300 -0.315 0.000 1.131 99 R CA 1.813 57.784 56.100 -0.215 0.000 0.960 99 R CB -0.610 29.555 30.300 -0.225 0.000 0.856 99 R HN 0.652 nan 8.270 nan 0.000 0.436 100 H N 0.477 119.377 119.070 -0.284 0.000 2.423 100 H HA -0.045 4.484 4.556 -0.044 0.000 0.297 100 H C 2.196 177.121 175.328 -0.672 0.000 1.075 100 H CA 1.516 57.248 56.048 -0.526 0.000 1.342 100 H CB 0.058 29.473 29.762 -0.579 0.000 1.395 100 H HN 0.264 nan 8.280 nan 0.000 0.530 101 L N 0.621 121.678 121.223 -0.278 0.000 2.046 101 L HA -0.198 4.116 4.340 -0.043 0.000 0.208 101 L C 2.706 179.605 176.870 0.049 0.000 1.077 101 L CA 1.193 55.948 54.840 -0.143 0.000 0.747 101 L CB -0.259 41.682 42.059 -0.197 0.000 0.896 101 L HN 0.141 nan 8.230 nan 0.000 0.432 102 K N 0.641 121.025 120.400 -0.026 0.000 2.020 102 K HA -0.210 4.084 4.320 -0.043 0.000 0.212 102 K C 2.027 178.651 176.600 0.040 0.000 1.050 102 K CA 1.583 57.883 56.287 0.021 0.000 0.929 102 K CB -0.196 32.286 32.500 -0.029 0.000 0.714 102 K HN 0.187 nan 8.250 nan 0.000 0.443 103 L N 0.052 121.249 121.223 -0.044 0.000 2.275 103 L HA -0.098 4.216 4.340 -0.043 0.000 0.215 103 L C 1.373 178.377 176.870 0.225 0.000 1.119 103 L CA 0.346 55.200 54.840 0.023 0.000 0.790 103 L CB -0.211 41.817 42.059 -0.051 0.000 0.919 103 L HN 0.159 nan 8.230 nan 0.000 0.443 104 F N 0.191 120.222 119.950 0.134 0.000 2.773 104 F HA 0.264 4.764 4.527 -0.044 0.000 0.304 104 F C 1.751 177.617 175.800 0.110 0.000 1.129 104 F CA 0.046 58.136 58.000 0.151 0.000 1.378 104 F CB -0.864 38.277 39.000 0.235 0.000 1.095 104 F HN 0.156 nan 8.300 nan 0.000 0.565 105 G N -0.613 108.329 108.800 0.237 0.000 2.132 105 G HA2 -0.292 3.642 3.960 -0.043 0.000 0.228 105 G HA3 -0.292 3.642 3.960 -0.043 0.000 0.228 105 G C -0.192 174.670 174.900 -0.063 0.000 1.000 105 G CA -0.482 44.650 45.100 0.054 0.000 0.693 105 G HN 0.347 nan 8.290 nan 0.000 0.515 106 Y N -0.767 119.576 120.300 0.072 0.000 2.534 106 Y HA 0.640 5.161 4.550 -0.048 0.000 0.329 106 Y C 0.832 176.747 175.900 0.026 0.000 1.154 106 Y CA -0.664 57.465 58.100 0.048 0.000 1.192 106 Y CB 1.505 39.993 38.460 0.047 0.000 1.275 106 Y HN 0.094 nan 8.280 nan 0.000 0.491 107 Q N 4.584 124.503 119.800 0.198 0.000 2.626 107 Q HA 0.327 4.641 4.340 -0.043 0.000 0.239 107 Q C -2.743 173.321 176.000 0.107 0.000 1.101 107 Q CA -2.255 53.619 55.803 0.117 0.000 0.918 107 Q CB 0.611 29.402 28.738 0.088 0.000 1.151 107 Q HN 0.300 nan 8.270 nan 0.000 0.531 108 P HA 0.276 nan 4.420 nan 0.000 0.279 108 P C -0.879 176.394 177.300 -0.045 0.000 1.252 108 P CA -0.256 62.834 63.100 -0.017 0.000 0.811 108 P CB 1.771 33.424 31.700 -0.078 0.000 1.035 109 T N 1.270 115.754 114.554 -0.116 0.000 2.916 109 T HA 0.601 4.925 4.350 -0.043 0.000 0.305 109 T C -0.181 174.355 174.700 -0.273 0.000 1.119 109 T CA -0.304 61.707 62.100 -0.149 0.000 1.008 109 T CB 0.849 69.666 68.868 -0.085 0.000 1.129 109 T HN 0.220 nan 8.240 nan 0.000 0.480 110 I N 2.058 122.423 120.570 -0.340 0.000 2.646 110 I HA 0.523 4.667 4.170 -0.043 0.000 0.299 110 I C -1.511 174.514 176.117 -0.153 0.000 1.036 110 I CA -1.115 59.942 61.300 -0.406 0.000 1.074 110 I CB 2.090 39.546 38.000 -0.907 0.000 1.258 110 I HN 0.584 nan 8.210 nan 0.000 0.430 111 Y N 6.162 126.358 120.300 -0.172 0.000 2.326 111 Y HA 0.418 4.960 4.550 -0.013 0.000 0.329 111 Y C -1.687 174.292 175.900 0.131 0.000 0.973 111 Y CA -0.988 57.110 58.100 -0.004 0.000 1.162 111 Y CB 0.983 39.421 38.460 -0.037 0.000 1.147 111 Y HN 0.431 nan 8.280 nan 0.000 0.456 112 Y N 10.483 130.544 120.300 -0.397 0.000 2.662 112 Y HA 0.433 4.954 4.550 -0.048 0.000 0.358 112 Y C -2.133 173.552 175.900 -0.357 0.000 1.041 112 Y CA -3.401 54.565 58.100 -0.224 0.000 1.184 112 Y CB 0.823 39.373 38.460 0.150 0.000 1.114 112 Y HN 0.464 nan 8.280 nan 0.000 0.650 113 P HA -0.070 nan 4.420 nan 0.000 0.216 113 P C -0.272 176.854 177.300 -0.291 0.000 1.153 113 P CA 1.157 63.983 63.100 -0.456 0.000 0.844 113 P CB 0.641 32.065 31.700 -0.460 0.000 0.787 114 K N 1.123 121.394 120.400 -0.216 0.000 2.464 114 K HA 0.315 4.608 4.320 -0.043 0.000 0.252 114 K C -0.032 176.328 176.600 -0.401 0.000 1.000 114 K CA -0.249 55.919 56.287 -0.198 0.000 0.951 114 K CB 1.648 34.169 32.500 0.034 0.000 1.183 114 K HN 0.181 nan 8.250 nan 0.000 0.445 115 R N 2.875 123.036 120.500 -0.565 0.000 2.246 115 R HA 0.355 4.669 4.340 -0.043 0.000 0.332 115 R C -2.264 173.825 176.300 -0.352 0.000 0.974 115 R CA -1.875 53.791 56.100 -0.724 0.000 0.837 115 R CB 0.505 30.331 30.300 -0.791 0.000 1.145 115 R HN 0.199 nan 8.270 nan 0.000 0.467 116 P HA -0.013 nan 4.420 nan 0.000 0.268 116 P C -0.583 176.667 177.300 -0.084 0.000 1.204 116 P CA -0.242 62.715 63.100 -0.239 0.000 0.768 116 P CB 0.501 31.948 31.700 -0.421 0.000 0.842 117 N N 2.655 121.333 118.700 -0.037 0.000 2.968 117 N HA 0.090 4.804 4.740 -0.043 0.000 0.271 117 N C -0.751 174.797 175.510 0.064 0.000 1.174 117 N CA -0.227 52.831 53.050 0.012 0.000 1.096 117 N CB -0.319 38.161 38.487 -0.012 0.000 1.403 117 N HN 0.204 nan 8.380 nan 0.000 0.522 118 K N 1.916 122.406 120.400 0.150 0.000 2.469 118 K HA 0.313 4.607 4.320 -0.043 0.000 0.254 118 K C -2.045 174.654 176.600 0.164 0.000 0.939 118 K CA -1.871 54.519 56.287 0.171 0.000 0.812 118 K CB 2.387 35.046 32.500 0.264 0.000 1.301 118 K HN 0.096 nan 8.250 nan 0.000 0.433 119 P HA -0.147 nan 4.420 nan 0.000 0.223 119 P C 1.315 178.621 177.300 0.009 0.000 1.151 119 P CA 0.570 63.697 63.100 0.045 0.000 0.787 119 P CB 0.277 31.988 31.700 0.019 0.000 0.788 120 L N 0.038 121.232 121.223 -0.048 0.000 1.978 120 L HA -0.176 4.138 4.340 -0.043 0.000 0.218 120 L C 2.295 179.021 176.870 -0.240 0.000 1.075 120 L CA 2.115 56.817 54.840 -0.230 0.000 0.767 120 L CB -1.765 40.015 42.059 -0.465 0.000 0.890 120 L HN -0.192 nan 8.230 nan 0.000 0.434 121 F N -0.403 119.581 119.950 0.056 0.000 2.206 121 F HA -0.104 4.396 4.527 -0.045 0.000 0.298 121 F C 2.684 178.542 175.800 0.097 0.000 1.090 121 F CA 1.448 59.512 58.000 0.107 0.000 1.323 121 F CB -1.438 37.657 39.000 0.159 0.000 1.028 121 F HN 0.310 nan 8.300 nan 0.000 0.492 122 T N -1.845 112.830 114.554 0.202 0.000 2.951 122 T HA 0.012 4.336 4.350 -0.043 0.000 0.268 122 T C 2.277 177.010 174.700 0.055 0.000 1.073 122 T CA 1.196 63.358 62.100 0.103 0.000 1.134 122 T CB -0.854 68.046 68.868 0.055 0.000 0.884 122 T HN 0.259 nan 8.240 nan 0.000 0.479 123 G N 1.729 110.551 108.800 0.037 0.000 2.414 123 G HA2 0.008 3.941 3.960 -0.043 0.000 0.215 123 G HA3 0.008 3.941 3.960 -0.043 0.000 0.215 123 G C 1.522 176.433 174.900 0.017 0.000 1.188 123 G CA 0.709 45.814 45.100 0.009 0.000 0.783 123 G HN 0.520 nan 8.290 nan 0.000 0.537 124 L N 0.314 121.550 121.223 0.022 0.000 2.013 124 L HA -0.167 4.147 4.340 -0.043 0.000 0.212 124 L C 3.010 179.948 176.870 0.114 0.000 1.073 124 L CA 0.859 55.726 54.840 0.045 0.000 0.753 124 L CB -0.692 41.386 42.059 0.032 0.000 0.890 124 L HN 0.094 nan 8.230 nan 0.000 0.432 125 V N -0.627 119.372 119.914 0.142 0.000 2.343 125 V HA -0.286 3.808 4.120 -0.043 0.000 0.247 125 V C 2.532 178.643 176.094 0.028 0.000 1.051 125 V CA 2.396 64.752 62.300 0.094 0.000 1.036 125 V CB -0.816 30.963 31.823 -0.073 0.000 0.654 125 V HN 0.519 nan 8.190 nan 0.000 0.451 126 T N -0.618 113.943 114.554 0.010 0.000 2.821 126 T HA -0.239 4.085 4.350 -0.043 0.000 0.267 126 T C 1.911 176.627 174.700 0.028 0.000 1.046 126 T CA 1.522 63.622 62.100 0.000 0.000 1.139 126 T CB -0.255 68.609 68.868 -0.005 0.000 0.871 126 T HN 0.543 nan 8.240 nan 0.000 0.454 127 Q N 0.138 119.956 119.800 0.031 0.000 2.061 127 Q HA -0.115 4.199 4.340 -0.043 0.000 0.204 127 Q C 2.712 178.734 176.000 0.036 0.000 0.984 127 Q CA 1.655 57.467 55.803 0.015 0.000 0.846 127 Q CB -0.536 28.195 28.738 -0.011 0.000 0.902 127 Q HN 0.529 nan 8.270 nan 0.000 0.421 128 C N 0.513 119.872 119.300 0.098 0.000 2.446 128 C HA -0.127 4.307 4.460 -0.043 0.000 0.277 128 C C 2.555 177.659 174.990 0.191 0.000 1.275 128 C CA 0.588 59.694 59.018 0.146 0.000 1.727 128 C CB -0.863 27.037 27.740 0.267 0.000 2.010 128 C HN 0.536 nan 8.230 nan 0.000 0.486 129 Q N 0.687 120.623 119.800 0.227 0.000 2.077 129 Q HA -0.135 4.179 4.340 -0.043 0.000 0.206 129 Q C 1.294 177.346 176.000 0.088 0.000 0.989 129 Q CA 1.247 57.144 55.803 0.157 0.000 0.853 129 Q CB -0.056 28.716 28.738 0.056 0.000 0.907 129 Q HN 0.565 nan 8.270 nan 0.000 0.418 133 I N 2.958 123.568 120.570 0.066 0.000 2.321 133 I HA 0.242 4.386 4.170 -0.043 0.000 0.291 133 I C -2.203 173.968 176.117 0.091 0.000 0.998 133 I CA -1.656 59.664 61.300 0.033 0.000 1.227 133 I CB 1.617 39.601 38.000 -0.026 0.000 1.368 133 I HN -0.294 nan 8.210 nan 0.000 0.466 134 P HA 0.228 nan 4.420 nan 0.000 0.285 134 P C -1.043 176.306 177.300 0.082 0.000 1.259 134 P CA -0.137 63.044 63.100 0.134 0.000 0.794 134 P CB 0.514 32.275 31.700 0.101 0.000 0.940 135 F N 2.094 122.087 119.950 0.071 0.000 2.410 135 F HA 0.317 4.818 4.527 -0.043 0.000 0.349 135 F C 0.932 176.809 175.800 0.128 0.000 1.117 135 F CA -0.884 57.177 58.000 0.101 0.000 1.104 135 F CB 0.872 39.932 39.000 0.100 0.000 1.122 135 F HN -0.001 nan 8.300 nan 0.000 0.483 136 L N 2.840 124.245 121.223 0.303 0.000 2.395 136 L HA 0.287 4.601 4.340 -0.043 0.000 0.269 136 L C 1.546 178.614 176.870 0.330 0.000 1.133 136 L CA -0.112 54.879 54.840 0.252 0.000 0.812 136 L CB 0.857 43.005 42.059 0.148 0.000 1.125 136 L HN 0.880 nan 8.230 nan 0.000 0.452 137 G N 1.634 110.556 108.800 0.203 0.000 2.408 137 G HA2 -0.099 3.835 3.960 -0.043 0.000 0.217 137 G HA3 -0.099 3.835 3.960 -0.043 0.000 0.217 137 G C 0.443 175.470 174.900 0.212 0.000 1.150 137 G CA 0.469 45.680 45.100 0.186 0.000 0.776 137 G HN 0.770 nan 8.290 nan 0.000 0.542 141 P HA 0.067 nan 4.420 nan 0.000 0.231 141 P C -0.193 177.096 177.300 -0.018 0.000 1.168 141 P CA 0.951 64.031 63.100 -0.033 0.000 0.779 141 P CB 0.864 32.549 31.700 -0.026 0.000 0.844 142 E N 0.669 120.862 120.200 -0.013 0.000 2.199 142 E HA 0.395 4.719 4.350 -0.043 0.000 0.269 142 E C -2.297 174.303 176.600 -0.000 0.000 0.899 142 E CA -2.450 53.947 56.400 -0.006 0.000 0.772 142 E CB 0.892 30.589 29.700 -0.006 0.000 1.155 142 E HN 0.028 nan 8.360 nan 0.000 0.408 147 D N 1.247 121.665 120.400 0.029 0.000 2.178 147 D HA -0.122 4.492 4.640 -0.043 0.000 0.201 147 D C 1.950 178.231 176.300 -0.031 0.000 0.980 147 D CA 1.560 55.566 54.000 0.010 0.000 0.842 147 D CB 0.152 40.954 40.800 0.003 0.000 0.948 147 D HN 0.582 nan 8.370 nan 0.000 0.472 148 E N -0.032 120.127 120.200 -0.069 0.000 2.170 148 E HA 0.010 4.334 4.350 -0.043 0.000 0.191 148 E C 2.379 178.870 176.600 -0.181 0.000 0.981 148 E CA 0.196 56.537 56.400 -0.098 0.000 0.830 148 E CB 0.141 29.788 29.700 -0.088 0.000 0.775 148 E HN 0.339 nan 8.360 nan 0.000 0.470 149 L N -0.379 120.646 121.223 -0.330 0.000 2.209 149 L HA -0.029 4.285 4.340 -0.043 0.000 0.207 149 L C 0.199 176.668 176.870 -0.668 0.000 1.094 149 L CA 0.674 55.111 54.840 -0.671 0.000 0.790 149 L CB 0.089 41.401 42.059 -1.244 0.000 0.932 149 L HN 0.022 nan 8.230 nan 0.000 0.447 150 Y N -0.999 119.288 120.300 -0.021 0.000 2.346 150 Y HA 0.224 4.755 4.550 -0.031 0.000 0.332 150 Y C 0.806 176.688 175.900 -0.030 0.000 0.985 150 Y CA -1.235 56.850 58.100 -0.025 0.000 1.112 150 Y CB 1.007 39.446 38.460 -0.035 0.000 1.170 150 Y HN -0.084 nan 8.280 nan 0.000 0.447 151 E N 1.910 122.178 120.200 0.114 0.000 2.358 151 E HA 0.023 4.347 4.350 -0.043 0.000 0.195 151 E C -0.503 176.087 176.600 -0.017 0.000 1.010 151 E CA 0.598 57.023 56.400 0.042 0.000 0.856 151 E CB 0.508 30.236 29.700 0.046 0.000 0.795 151 E HN 0.369 nan 8.360 nan 0.000 0.504 152 L N -0.202 121.010 121.223 -0.019 0.000 2.505 152 L HA 0.351 4.665 4.340 -0.043 0.000 0.259 152 L C -1.653 175.163 176.870 -0.090 0.000 0.952 152 L CA -0.867 53.894 54.840 -0.131 0.000 0.840 152 L CB 2.316 44.245 42.059 -0.217 0.000 1.358 152 L HN -0.345 nan 8.230 nan 0.000 0.409 153 V N 4.555 124.404 119.914 -0.108 0.000 2.540 153 V HA 0.603 4.697 4.120 -0.043 0.000 0.302 153 V C -0.685 175.340 176.094 -0.115 0.000 1.035 153 V CA -0.725 61.510 62.300 -0.109 0.000 0.873 153 V CB 2.049 33.828 31.823 -0.073 0.000 0.992 153 V HN 0.526 nan 8.190 nan 0.000 0.428 154 V N 3.396 123.230 119.914 -0.134 0.000 2.370 154 V HA 0.336 4.430 4.120 -0.043 0.000 0.279 154 V C -0.252 175.766 176.094 -0.126 0.000 1.029 154 V CA -0.435 61.789 62.300 -0.126 0.000 0.870 154 V CB 1.761 33.496 31.823 -0.145 0.000 0.984 154 V HN 0.993 nan 8.190 nan 0.000 0.451 155 D N 4.809 125.138 120.400 -0.118 0.000 2.479 155 D HA 0.447 5.061 4.640 -0.043 0.000 0.218 155 D C 0.405 176.608 176.300 -0.162 0.000 1.131 155 D CA -0.277 53.640 54.000 -0.139 0.000 0.916 155 D CB 1.210 41.932 40.800 -0.130 0.000 1.022 155 D HN 0.593 nan 8.370 nan 0.000 0.515 156 A N 4.288 126.999 122.820 -0.182 0.000 2.965 156 A HA 0.314 4.608 4.320 -0.043 0.000 0.304 156 A C 1.234 178.649 177.584 -0.283 0.000 1.214 156 A CA -0.429 51.493 52.037 -0.191 0.000 0.977 156 A CB -0.518 18.381 19.000 -0.169 0.000 1.127 156 A HN 0.658 nan 8.150 nan 0.000 0.572 157 I N -1.105 119.225 120.570 -0.401 0.000 2.272 157 I HA 0.105 4.249 4.170 -0.043 0.000 0.235 157 I C -0.010 175.528 176.117 -0.964 0.000 1.071 157 I CA 0.942 61.776 61.300 -0.777 0.000 1.374 157 I CB -0.003 37.425 38.000 -0.953 0.000 1.121 157 I HN 0.315 nan 8.210 nan 0.000 0.420 158 F N 0.393 120.080 119.950 -0.438 0.000 2.495 158 F HA 0.594 5.098 4.527 -0.038 0.000 0.327 158 F C 0.675 176.334 175.800 -0.236 0.000 1.103 158 F CA -1.334 56.358 58.000 -0.513 0.000 0.949 158 F CB 0.968 39.634 39.000 -0.558 0.000 1.142 158 F HN -0.123 nan 8.300 nan 0.000 0.457 159 G N 1.268 110.094 108.800 0.044 0.000 2.583 159 G HA2 0.322 4.256 3.960 -0.043 0.000 0.280 159 G HA3 0.322 4.256 3.960 -0.043 0.000 0.280 159 G C 0.587 175.585 174.900 0.162 0.000 1.376 159 G CA -0.548 44.621 45.100 0.114 0.000 1.043 159 G HN 0.579 nan 8.290 nan 0.000 0.538 160 F N 0.191 120.217 119.950 0.128 0.000 2.120 160 F HA -0.093 4.407 4.527 -0.044 0.000 0.300 160 F C 2.341 178.234 175.800 0.154 0.000 1.095 160 F CA 1.348 59.425 58.000 0.129 0.000 1.249 160 F CB -1.022 38.035 39.000 0.095 0.000 0.995 160 F HN 0.261 nan 8.300 nan 0.000 0.480 161 S N -0.734 114.592 115.700 -0.623 0.000 2.906 161 S HA 0.154 4.598 4.470 -0.043 0.000 0.234 161 S C -0.087 174.446 174.600 -0.113 0.000 0.973 161 S CA -0.585 57.391 58.200 -0.372 0.000 1.036 161 S CB -1.852 60.995 63.200 -0.588 0.000 0.798 161 S HN 0.270 nan 8.310 nan 0.000 0.498 162 F N 0.900 120.750 119.950 -0.166 0.000 2.425 162 F HA 0.551 5.054 4.527 -0.040 0.000 0.331 162 F C 1.287 177.012 175.800 -0.124 0.000 1.085 162 F CA -0.701 57.190 58.000 -0.182 0.000 1.028 162 F CB 1.831 40.654 39.000 -0.293 0.000 1.177 162 F HN -0.015 nan 8.300 nan 0.000 0.487 163 K N 0.876 121.222 120.400 -0.090 0.000 2.585 163 K HA 0.247 4.541 4.320 -0.043 0.000 0.210 163 K C 0.681 177.257 176.600 -0.040 0.000 1.294 163 K CA 0.140 56.395 56.287 -0.055 0.000 1.025 163 K CB 1.432 33.879 32.500 -0.088 0.000 1.076 163 K HN 0.869 nan 8.250 nan 0.000 0.613 164 G N 1.028 109.800 108.800 -0.047 0.000 2.449 164 G HA2 0.033 3.967 3.960 -0.043 0.000 0.192 164 G HA3 0.033 3.967 3.960 -0.043 0.000 0.192 164 G C -0.580 174.264 174.900 -0.093 0.000 1.776 164 G CA 0.032 45.098 45.100 -0.056 0.000 0.699 164 G HN 0.230 nan 8.290 nan 0.000 0.745 165 D N 0.085 120.471 120.400 -0.023 0.000 2.350 165 D HA 0.398 5.012 4.640 -0.043 0.000 0.238 165 D C -0.175 176.164 176.300 0.066 0.000 0.989 165 D CA -0.853 53.157 54.000 0.016 0.000 0.921 165 D CB 1.800 42.613 40.800 0.022 0.000 1.297 165 D HN 0.138 nan 8.370 nan 0.000 0.490 166 V N 1.929 121.912 119.914 0.114 0.000 2.359 166 V HA 0.101 4.195 4.120 -0.043 0.000 0.248 166 V C 1.121 177.382 176.094 0.278 0.000 1.091 166 V CA -0.027 62.420 62.300 0.245 0.000 1.103 166 V CB -1.413 30.623 31.823 0.355 0.000 1.176 166 V HN 0.311 nan 8.190 nan 0.000 0.488 167 R N 2.812 123.490 120.500 0.297 0.000 2.582 167 R HA 0.269 4.583 4.340 -0.043 0.000 0.271 167 R C 0.460 176.914 176.300 0.257 0.000 1.078 167 R CA -0.695 55.546 56.100 0.235 0.000 1.127 167 R CB 0.749 31.174 30.300 0.208 0.000 1.038 167 R HN 0.567 nan 8.270 nan 0.000 0.500 168 E N 2.501 122.778 120.200 0.129 0.000 2.425 168 E HA -0.020 4.303 4.350 -0.043 0.000 0.258 168 E C -1.540 174.975 176.600 -0.143 0.000 1.151 168 E CA -1.135 55.288 56.400 0.038 0.000 0.958 168 E CB 0.282 29.994 29.700 0.021 0.000 0.968 168 E HN 0.436 nan 8.360 nan 0.000 0.451 169 P HA 0.038 nan 4.420 nan 0.000 0.249 169 P C 0.549 177.685 177.300 -0.273 0.000 1.241 169 P CA 0.474 63.394 63.100 -0.299 0.000 0.781 169 P CB -0.036 31.489 31.700 -0.292 0.000 1.088 170 F N -0.901 119.134 119.950 0.142 0.000 2.416 170 F HA 0.013 4.512 4.527 -0.045 0.000 0.296 170 F C 2.606 178.489 175.800 0.138 0.000 1.099 170 F CA 0.689 58.754 58.000 0.108 0.000 1.427 170 F CB -1.309 37.763 39.000 0.120 0.000 1.079 170 F HN 0.090 nan 8.300 nan 0.000 0.536 171 H N -0.236 118.979 119.070 0.242 0.000 2.321 171 H HA -0.163 4.368 4.556 -0.042 0.000 0.300 171 H C 2.513 177.915 175.328 0.124 0.000 1.087 171 H CA 2.084 58.241 56.048 0.182 0.000 1.319 171 H CB -0.181 29.663 29.762 0.135 0.000 1.379 171 H HN 0.139 nan 8.280 nan 0.000 0.501 172 S N -0.643 115.102 115.700 0.074 0.000 2.387 172 S HA -0.076 4.368 4.470 -0.043 0.000 0.226 172 S C 2.253 176.845 174.600 -0.014 0.000 1.026 172 S CA 1.067 59.275 58.200 0.014 0.000 0.972 172 S CB -0.442 62.800 63.200 0.071 0.000 0.814 172 S HN 0.501 nan 8.310 nan 0.000 0.477 173 I N 1.263 121.852 120.570 0.032 0.000 2.127 173 I HA -0.179 3.965 4.170 -0.043 0.000 0.241 173 I C 2.357 178.487 176.117 0.022 0.000 1.075 173 I CA 1.382 62.713 61.300 0.051 0.000 1.334 173 I CB -0.330 37.754 38.000 0.138 0.000 1.040 173 I HN 0.320 nan 8.210 nan 0.000 0.405 174 L N -0.124 121.111 121.223 0.020 0.000 2.191 174 L HA -0.205 4.109 4.340 -0.043 0.000 0.212 174 L C 2.728 179.577 176.870 -0.035 0.000 1.103 174 L CA 1.383 56.227 54.840 0.007 0.000 0.769 174 L CB -0.496 41.590 42.059 0.045 0.000 0.908 174 L HN 0.335 nan 8.230 nan 0.000 0.438 175 S N -0.394 115.241 115.700 -0.108 0.000 2.368 175 S HA -0.131 4.313 4.470 -0.043 0.000 0.224 175 S C 1.964 176.543 174.600 -0.035 0.000 1.029 175 S CA 1.254 59.392 58.200 -0.103 0.000 0.988 175 S CB -0.195 62.898 63.200 -0.178 0.000 0.838 175 S HN 0.173 nan 8.310 nan 0.000 0.462 176 V N 1.811 121.711 119.914 -0.024 0.000 2.295 176 V HA -0.121 3.973 4.120 -0.043 0.000 0.246 176 V C 2.575 178.670 176.094 0.003 0.000 1.049 176 V CA 1.682 63.978 62.300 -0.007 0.000 1.024 176 V CB -0.888 30.930 31.823 -0.009 0.000 0.648 176 V HN 0.392 nan 8.190 nan 0.000 0.447 177 L N 1.165 122.390 121.223 0.005 0.000 2.081 177 L HA -0.173 4.141 4.340 -0.043 0.000 0.212 177 L C 2.684 179.569 176.870 0.025 0.000 1.080 177 L CA 2.419 57.266 54.840 0.013 0.000 0.754 177 L CB -0.977 41.088 42.059 0.010 0.000 0.893 177 L HN 0.590 nan 8.230 nan 0.000 0.433 178 S N -1.689 114.028 115.700 0.029 0.000 2.515 178 S HA 0.002 4.446 4.470 -0.043 0.000 0.231 178 S C 1.772 176.393 174.600 0.035 0.000 0.987 178 S CA 0.581 58.807 58.200 0.044 0.000 0.936 178 S CB -0.495 62.735 63.200 0.050 0.000 0.766 178 S HN 0.375 nan 8.310 nan 0.000 0.528 179 G N 0.887 109.701 108.800 0.023 0.000 3.088 179 G HA2 0.380 4.314 3.960 -0.043 0.000 0.217 179 G HA3 0.380 4.314 3.960 -0.043 0.000 0.217 179 G C 0.314 175.226 174.900 0.021 0.000 1.159 179 G CA -0.514 44.598 45.100 0.021 0.000 0.760 179 G HN 0.446 nan 8.290 nan 0.000 0.550 180 L N -0.024 121.213 121.223 0.023 0.000 2.473 180 L HA 0.201 4.515 4.340 -0.043 0.000 0.268 180 L C 1.669 178.553 176.870 0.024 0.000 1.215 180 L CA -0.164 54.690 54.840 0.022 0.000 0.823 180 L CB 0.882 42.954 42.059 0.022 0.000 1.099 180 L HN -0.037 nan 8.230 nan 0.000 0.483 181 T N 0.160 114.727 114.554 0.021 0.000 3.040 181 T HA 0.067 4.391 4.350 -0.043 0.000 0.252 181 T C 0.444 175.157 174.700 0.022 0.000 1.064 181 T CA -0.044 62.069 62.100 0.021 0.000 1.110 181 T CB 0.295 69.173 68.868 0.017 0.000 0.921 181 T HN 0.456 nan 8.240 nan 0.000 0.480 182 V N 1.638 121.562 119.914 0.016 0.000 2.881 182 V HA 0.466 4.560 4.120 -0.043 0.000 0.303 182 V C -2.496 173.595 176.094 -0.005 0.000 1.070 182 V CA -2.462 59.840 62.300 0.003 0.000 1.074 182 V CB 0.174 31.997 31.823 0.000 0.000 1.012 182 V HN 0.011 nan 8.190 nan 0.000 0.482 183 P HA 0.386 nan 4.420 nan 0.000 0.271 183 P C -0.675 176.591 177.300 -0.056 0.000 1.218 183 P CA -0.003 63.080 63.100 -0.029 0.000 0.780 183 P CB 0.745 32.392 31.700 -0.090 0.000 0.901 184 I N 1.027 121.602 120.570 0.010 0.000 2.493 184 I HA 0.530 4.674 4.170 -0.043 0.000 0.298 184 I C 0.140 176.284 176.117 0.046 0.000 0.998 184 I CA -0.986 60.313 61.300 -0.002 0.000 1.137 184 I CB 1.959 39.965 38.000 0.010 0.000 1.310 184 I HN 0.307 nan 8.210 nan 0.000 0.445 185 A N 4.331 127.155 122.820 0.006 0.000 2.304 185 A HA 0.724 5.018 4.320 -0.043 0.000 0.314 185 A C -0.593 176.971 177.584 -0.033 0.000 1.187 185 A CA -0.386 51.675 52.037 0.039 0.000 0.810 185 A CB 1.013 20.038 19.000 0.042 0.000 1.183 185 A HN 0.605 nan 8.150 nan 0.000 0.487 186 S N 1.819 117.486 115.700 -0.055 0.000 2.475 186 S HA 0.552 4.995 4.470 -0.043 0.000 0.298 186 S C -0.171 174.363 174.600 -0.109 0.000 1.119 186 S CA -0.327 57.804 58.200 -0.115 0.000 1.085 186 S CB 0.822 63.909 63.200 -0.187 0.000 1.028 186 S HN 0.586 nan 8.310 nan 0.000 0.489 187 I N 3.042 123.553 120.570 -0.099 0.000 2.312 187 I HA 0.163 4.307 4.170 -0.043 0.000 0.291 187 I C 0.821 176.909 176.117 -0.048 0.000 1.031 187 I CA 0.302 61.562 61.300 -0.067 0.000 1.293 187 I CB 0.793 38.757 38.000 -0.059 0.000 1.403 187 I HN 0.739 nan 8.210 nan 0.000 0.484 188 D N 3.568 123.946 120.400 -0.037 0.000 3.671 188 D HA -0.241 4.373 4.640 -0.043 0.000 0.204 188 D C -0.142 176.141 176.300 -0.029 0.000 1.267 188 D CA 1.749 55.748 54.000 -0.001 0.000 2.305 188 D CB -0.227 40.630 40.800 0.094 0.000 1.237 188 D HN 0.251 nan 8.370 nan 0.000 0.443 189 I N 0.361 120.910 120.570 -0.035 0.000 2.722 189 I HA 0.581 4.724 4.170 -0.043 0.000 0.295 189 I C -1.868 174.136 176.117 -0.189 0.000 1.161 189 I CA -1.258 59.995 61.300 -0.079 0.000 1.032 189 I CB 0.983 39.028 38.000 0.074 0.000 1.244 189 I HN 0.238 nan 8.210 nan 0.000 0.421 190 P HA 0.390 4.784 4.420 -0.043 0.000 0.264 190 P C -0.249 176.857 177.300 -0.323 0.000 1.229 190 P CA 0.032 62.767 63.100 -0.608 0.000 0.780 190 P CB 0.064 30.819 31.700 -1.576 0.000 0.808 191 S N 1.772 117.388 115.700 -0.141 0.000 2.558 191 S HA 0.314 4.758 4.470 -0.043 0.000 0.293 191 S C 1.593 176.312 174.600 0.200 0.000 1.292 191 S CA 0.661 58.887 58.200 0.043 0.000 1.063 191 S CB 0.584 63.705 63.200 -0.131 0.000 0.831 191 S HN 0.940 nan 8.310 nan 0.000 0.499 192 G N 1.611 110.629 108.800 0.363 0.000 2.258 192 G HA2 -0.216 3.718 3.960 -0.043 0.000 0.233 192 G HA3 -0.216 3.718 3.960 -0.043 0.000 0.233 192 G C -0.113 175.050 174.900 0.439 0.000 1.006 192 G CA -0.259 45.066 45.100 0.374 0.000 0.620 192 G HN 0.569 nan 8.290 nan 0.000 0.511 193 W N 1.891 123.266 121.300 0.126 0.000 2.150 193 W HA 0.555 5.189 4.660 -0.043 0.000 0.341 193 W C 0.586 177.169 176.519 0.107 0.000 1.276 193 W CA -0.598 56.811 57.345 0.106 0.000 1.238 193 W CB 0.087 29.618 29.460 0.118 0.000 1.128 193 W HN 0.288 nan 8.180 nan 0.000 0.581 194 D N 0.356 120.927 120.400 0.285 0.000 2.351 194 D HA 0.108 4.722 4.640 -0.043 0.000 0.251 194 D C 0.851 177.311 176.300 0.267 0.000 1.137 194 D CA -0.159 53.967 54.000 0.211 0.000 0.879 194 D CB 1.299 42.170 40.800 0.118 0.000 1.181 194 D HN 0.111 nan 8.370 nan 0.000 0.448 195 V N 3.361 123.421 119.914 0.242 0.000 2.688 195 V HA -0.192 3.902 4.120 -0.043 0.000 0.256 195 V C 1.651 177.896 176.094 0.252 0.000 1.084 195 V CA 1.845 64.300 62.300 0.260 0.000 1.103 195 V CB -0.733 31.240 31.823 0.250 0.000 0.688 195 V HN 0.667 nan 8.190 nan 0.000 0.480 196 E N -0.602 119.730 120.200 0.220 0.000 2.256 196 E HA -0.007 4.317 4.350 -0.043 0.000 0.198 196 E C 1.935 178.689 176.600 0.257 0.000 0.908 196 E CA 0.207 56.734 56.400 0.212 0.000 0.915 196 E CB 0.111 29.905 29.700 0.158 0.000 0.890 196 E HN 0.312 nan 8.360 nan 0.000 0.484 197 K N 0.097 120.617 120.400 0.199 0.000 2.284 197 K HA 0.104 4.398 4.320 -0.043 0.000 0.198 197 K C 0.739 177.297 176.600 -0.069 0.000 1.048 197 K CA 0.903 57.270 56.287 0.132 0.000 0.987 197 K CB 0.728 33.240 32.500 0.020 0.000 0.800 197 K HN 0.264 nan 8.250 nan 0.000 0.486 198 G N 0.468 109.299 108.800 0.052 0.000 2.578 198 G HA2 -0.223 3.710 3.960 -0.043 0.000 0.232 198 G HA3 -0.223 3.710 3.960 -0.043 0.000 0.232 198 G C -1.033 173.620 174.900 -0.412 0.000 1.176 198 G CA -0.140 44.906 45.100 -0.091 0.000 0.968 198 G HN 0.321 nan 8.290 nan 0.000 0.583 199 N N 0.286 118.420 118.700 -0.944 0.000 4.647 199 N HA 0.300 5.014 4.740 -0.043 0.000 0.168 199 N C -2.023 173.042 175.510 -0.741 0.000 1.199 199 N CA -0.072 52.535 53.050 -0.738 0.000 0.960 199 N CB 1.222 39.401 38.487 -0.514 0.000 1.638 199 N HN 0.145 nan 8.380 nan 0.000 0.911 200 P HA -0.065 nan 4.420 nan 0.000 0.217 200 P C 1.045 178.255 177.300 -0.150 0.000 1.150 200 P CA 1.234 64.170 63.100 -0.274 0.000 0.832 200 P CB 0.221 31.805 31.700 -0.192 0.000 0.787 201 S N -1.791 113.839 115.700 -0.117 0.000 2.562 201 S HA 0.196 4.640 4.470 -0.043 0.000 0.221 201 S C 1.320 175.933 174.600 0.021 0.000 0.975 201 S CA 0.145 58.324 58.200 -0.034 0.000 0.918 201 S CB -0.945 62.245 63.200 -0.018 0.000 0.772 201 S HN 0.170 nan 8.310 nan 0.000 0.531 202 G N 2.016 110.834 108.800 0.030 0.000 2.510 202 G HA2 0.584 4.518 3.960 -0.043 0.000 0.280 202 G HA3 0.584 4.518 3.960 -0.043 0.000 0.280 202 G C 0.184 175.284 174.900 0.333 0.000 1.386 202 G CA -1.052 44.174 45.100 0.209 0.000 1.047 202 G HN 0.568 nan 8.290 nan 0.000 0.527 203 I N -2.714 118.105 120.570 0.416 0.000 2.836 203 I HA 0.297 4.441 4.170 -0.043 0.000 0.285 203 I C -0.526 175.845 176.117 0.423 0.000 1.174 203 I CA -0.246 61.231 61.300 0.295 0.000 1.405 203 I CB 0.676 38.765 38.000 0.148 0.000 1.385 203 I HN 0.090 nan 8.210 nan 0.000 0.594 204 Q N 4.669 124.628 119.800 0.266 0.000 2.700 204 Q HA 0.444 4.758 4.340 -0.043 0.000 0.249 204 Q C -2.392 173.709 176.000 0.167 0.000 1.033 204 Q CA -1.661 54.307 55.803 0.275 0.000 0.804 204 Q CB 0.934 29.787 28.738 0.191 0.000 1.164 204 Q HN 0.549 nan 8.270 nan 0.000 0.500 205 P HA -0.002 nan 4.420 nan 0.000 0.267 205 P C 0.407 177.862 177.300 0.258 0.000 1.200 205 P CA 0.082 63.282 63.100 0.167 0.000 0.772 205 P CB 1.109 32.886 31.700 0.129 0.000 0.855 206 D N 0.459 121.019 120.400 0.267 0.000 2.305 206 D HA 0.027 4.641 4.640 -0.043 0.000 0.206 206 D C -0.115 176.514 176.300 0.548 0.000 0.974 206 D CA 0.495 54.694 54.000 0.332 0.000 0.871 206 D CB 0.086 41.089 40.800 0.338 0.000 0.947 206 D HN 0.128 nan 8.370 nan 0.000 0.516 207 L N 0.793 122.317 121.223 0.503 0.000 2.410 207 L HA 0.552 4.866 4.340 -0.043 0.000 0.270 207 L C -1.943 175.024 176.870 0.162 0.000 0.983 207 L CA -1.085 54.021 54.840 0.443 0.000 0.822 207 L CB 1.781 44.077 42.059 0.395 0.000 1.285 207 L HN -0.109 nan 8.230 nan 0.000 0.409 208 L N 5.929 127.093 121.223 -0.098 0.000 2.362 208 L HA 0.669 4.983 4.340 -0.043 0.000 0.275 208 L C -1.214 175.609 176.870 -0.078 0.000 0.998 208 L CA -0.169 54.471 54.840 -0.333 0.000 0.820 208 L CB 1.672 43.099 42.059 -1.053 0.000 1.270 208 L HN 0.604 nan 8.230 nan 0.000 0.415 209 I N 4.087 124.630 120.570 -0.045 0.000 2.371 209 I HA 0.321 4.465 4.170 -0.043 0.000 0.282 209 I C -0.064 176.060 176.117 0.012 0.000 1.031 209 I CA -0.178 61.142 61.300 0.034 0.000 1.180 209 I CB 1.171 39.165 38.000 -0.009 0.000 1.336 209 I HN 0.544 nan 8.210 nan 0.000 0.467 210 S N 6.829 122.568 115.700 0.066 0.000 2.548 210 S HA 0.496 4.940 4.470 -0.043 0.000 0.277 210 S C -0.063 174.509 174.600 -0.046 0.000 1.315 210 S CA -0.482 57.722 58.200 0.008 0.000 1.050 210 S CB 0.738 63.965 63.200 0.045 0.000 0.918 210 S HN 0.370 nan 8.310 nan 0.000 0.497 211 L N 3.251 124.436 121.223 -0.064 0.000 2.282 211 L HA 0.402 4.716 4.340 -0.043 0.000 0.288 211 L C 1.046 177.816 176.870 -0.167 0.000 1.033 211 L CA -0.387 54.401 54.840 -0.087 0.000 0.807 211 L CB 0.932 42.991 42.059 -0.000 0.000 1.209 211 L HN 0.868 nan 8.230 nan 0.000 0.423 212 T N 1.029 115.422 114.554 -0.268 0.000 13.398 212 T HA -0.269 4.055 4.350 -0.043 0.000 0.418 212 T C 0.079 174.626 174.700 -0.255 0.000 1.446 212 T CA 1.286 63.193 62.100 -0.322 0.000 2.363 212 T CB -0.826 67.898 68.868 -0.240 0.000 2.794 212 T HN 0.913 nan 8.240 nan 0.000 0.571 213 A N 1.547 124.222 122.820 -0.241 0.000 2.587 213 A HA 0.745 5.039 4.320 -0.043 0.000 0.293 213 A C -3.263 174.166 177.584 -0.258 0.000 1.087 213 A CA -1.499 50.390 52.037 -0.246 0.000 0.692 213 A CB 1.381 20.247 19.000 -0.223 0.000 1.291 213 A HN 0.264 nan 8.150 nan 0.000 0.407 214 P HA 0.357 nan 4.420 nan 0.000 0.269 214 P C -0.710 176.418 177.300 -0.286 0.000 1.209 214 P CA 0.084 62.952 63.100 -0.387 0.000 0.776 214 P CB 0.438 31.603 31.700 -0.892 0.000 0.876 215 K N 2.059 122.391 120.400 -0.113 0.000 2.106 215 K HA 0.290 4.584 4.320 -0.043 0.000 0.246 215 K C 1.397 178.119 176.600 0.202 0.000 0.987 215 K CA -0.560 55.746 56.287 0.031 0.000 0.904 215 K CB 0.341 32.881 32.500 0.067 0.000 1.071 215 K HN 0.113 nan 8.250 nan 0.000 0.453 216 K N 0.541 121.085 120.400 0.240 0.000 2.063 216 K HA -0.134 4.160 4.320 -0.043 0.000 0.208 216 K C 1.689 178.467 176.600 0.296 0.000 1.048 216 K CA 1.892 58.349 56.287 0.285 0.000 0.928 216 K CB -0.483 32.133 32.500 0.193 0.000 0.713 216 K HN 0.743 nan 8.250 nan 0.000 0.442 217 S N 1.313 117.209 115.700 0.327 0.000 2.380 217 S HA -0.229 4.215 4.470 -0.043 0.000 0.229 217 S C 2.209 177.104 174.600 0.491 0.000 1.043 217 S CA 1.422 59.903 58.200 0.467 0.000 1.038 217 S CB -0.627 62.876 63.200 0.504 0.000 0.872 217 S HN 0.353 nan 8.310 nan 0.000 0.456 218 A N 2.161 125.198 122.820 0.361 0.000 2.148 218 A HA -0.144 4.150 4.320 -0.043 0.000 0.222 218 A C 2.427 180.255 177.584 0.406 0.000 1.161 218 A CA 2.139 54.360 52.037 0.306 0.000 0.662 218 A CB -1.649 17.445 19.000 0.158 0.000 0.799 218 A HN 0.822 nan 8.150 nan 0.000 0.466 219 T N -2.768 111.938 114.554 0.254 0.000 2.821 219 T HA -0.176 4.148 4.350 -0.043 0.000 0.267 219 T C 1.456 176.127 174.700 -0.048 0.000 1.046 219 T CA 1.687 63.767 62.100 -0.034 0.000 1.139 219 T CB -0.665 68.004 68.868 -0.330 0.000 0.871 219 T HN 0.739 nan 8.240 nan 0.000 0.454 220 H N -0.104 119.120 119.070 0.256 0.000 2.556 220 H HA 0.342 4.872 4.556 -0.044 0.000 0.268 220 H C 0.286 175.815 175.328 0.335 0.000 0.996 220 H CA -0.479 55.677 56.048 0.179 0.000 1.157 220 H CB -0.350 29.410 29.762 -0.004 0.000 1.355 220 H HN 0.357 nan 8.280 nan 0.000 0.597 221 F N 2.709 122.897 119.950 0.397 0.000 2.608 221 F HA -0.014 4.485 4.527 -0.045 0.000 0.380 221 F C 1.037 176.960 175.800 0.205 0.000 1.083 221 F CA 0.267 58.467 58.000 0.333 0.000 1.266 221 F CB 0.781 39.843 39.000 0.103 0.000 1.076 221 F HN 0.032 nan 8.300 nan 0.000 0.574 222 T N 2.197 116.388 114.554 -0.605 0.000 3.231 222 T HA 0.408 4.732 4.350 -0.043 0.000 0.292 222 T C 0.598 174.864 174.700 -0.723 0.000 1.001 222 T CA 0.001 61.792 62.100 -0.515 0.000 0.920 222 T CB -0.527 68.240 68.868 -0.168 0.000 1.140 222 T HN 0.726 nan 8.240 nan 0.000 0.525 223 G N 0.974 108.858 108.800 -1.527 0.000 2.580 223 G HA2 0.412 4.346 3.960 -0.043 0.000 0.278 223 G HA3 0.412 4.346 3.960 -0.043 0.000 0.278 223 G C 0.692 175.401 174.900 -0.318 0.000 1.212 223 G CA -1.005 43.704 45.100 -0.652 0.000 0.939 223 G HN 0.295 nan 8.290 nan 0.000 0.513 224 R N -1.109 119.296 120.500 -0.158 0.000 2.148 224 R HA -0.028 4.286 4.340 -0.043 0.000 0.227 224 R C -0.351 175.798 176.300 -0.252 0.000 1.103 224 R CA 0.993 56.893 56.100 -0.334 0.000 0.983 224 R CB -0.090 29.782 30.300 -0.713 0.000 0.874 224 R HN 0.502 nan 8.270 nan 0.000 0.451 225 Y N -0.721 119.800 120.300 0.368 0.000 2.361 225 Y HA 0.351 4.874 4.550 -0.045 0.000 0.337 225 Y C -0.593 175.544 175.900 0.394 0.000 0.965 225 Y CA -1.082 57.215 58.100 0.329 0.000 1.091 225 Y CB 1.457 40.100 38.460 0.306 0.000 1.182 225 Y HN -0.044 nan 8.280 nan 0.000 0.450 226 H N 3.680 122.894 119.070 0.239 0.000 2.906 226 H HA 0.449 4.979 4.556 -0.043 0.000 0.324 226 H C -1.780 173.519 175.328 -0.049 0.000 0.973 226 H CA -0.669 55.378 56.048 -0.001 0.000 1.321 226 H CB 0.909 30.629 29.762 -0.069 0.000 1.535 226 H HN 0.768 nan 8.280 nan 0.000 0.518 227 Y N 3.384 123.727 120.300 0.072 0.000 2.487 227 Y HA 0.265 4.790 4.550 -0.042 0.000 0.337 227 Y C -0.670 175.157 175.900 -0.121 0.000 1.076 227 Y CA -1.101 56.960 58.100 -0.065 0.000 1.115 227 Y CB 1.957 40.396 38.460 -0.035 0.000 1.235 227 Y HN 0.481 nan 8.280 nan 0.000 0.468 228 L N 2.030 123.269 121.223 0.027 0.000 2.322 228 L HA 0.897 5.210 4.340 -0.043 0.000 0.281 228 L C -0.273 176.668 176.870 0.118 0.000 1.014 228 L CA 0.123 54.942 54.840 -0.035 0.000 0.815 228 L CB 0.999 42.954 42.059 -0.173 0.000 1.247 228 L HN 0.690 nan 8.230 nan 0.000 0.421 229 G N 1.679 110.512 108.800 0.055 0.000 3.022 229 G HA2 0.542 4.476 3.960 -0.043 0.000 0.284 229 G HA3 0.542 4.476 3.960 -0.043 0.000 0.284 229 G C 0.002 174.814 174.900 -0.147 0.000 1.375 229 G CA -0.512 44.609 45.100 0.035 0.000 0.902 229 G HN 1.382 nan 8.290 nan 0.000 0.538 230 G N -0.808 107.821 108.800 -0.285 0.000 2.326 230 G HA2 -0.222 3.711 3.960 -0.043 0.000 0.286 230 G HA3 -0.222 3.711 3.960 -0.043 0.000 0.286 230 G C 0.455 174.631 174.900 -1.207 0.000 1.096 230 G CA 0.551 45.128 45.100 -0.873 0.000 1.003 230 G HN 0.783 nan 8.290 nan 0.000 0.503 231 R N 0.173 120.224 120.500 -0.748 0.000 3.641 231 R HA 0.401 4.715 4.340 -0.043 0.000 0.189 231 R C 0.515 176.548 176.300 -0.446 0.000 1.706 231 R CA 0.195 55.839 56.100 -0.760 0.000 1.311 231 R CB -0.735 28.846 30.300 -1.198 0.000 1.330 231 R HN 0.822 nan 8.270 nan 0.000 0.727 232 F N -0.329 119.462 119.950 -0.265 0.000 2.779 232 F HA 0.251 4.751 4.527 -0.044 0.000 0.345 232 F C -1.049 174.565 175.800 -0.311 0.000 1.270 232 F CA -1.116 56.699 58.000 -0.309 0.000 1.074 232 F CB -0.406 38.323 39.000 -0.452 0.000 1.268 232 F HN -0.204 nan 8.300 nan 0.000 0.508 233 V N 3.004 122.833 119.914 -0.142 0.000 2.372 233 V HA 0.330 4.424 4.120 -0.043 0.000 0.261 233 V C -1.930 174.135 176.094 -0.047 0.000 1.055 233 V CA -1.663 60.570 62.300 -0.112 0.000 0.930 233 V CB 0.349 32.087 31.823 -0.141 0.000 1.031 233 V HN 0.007 nan 8.190 nan 0.000 0.479 234 P HA -0.003 nan 4.420 nan 0.000 0.259 234 P C -1.681 175.649 177.300 0.050 0.000 1.163 234 P CA -0.644 62.470 63.100 0.024 0.000 0.760 234 P CB 0.152 31.797 31.700 -0.092 0.000 0.762 235 P HA -0.198 nan 4.420 nan 0.000 0.223 235 P C 0.966 178.318 177.300 0.087 0.000 1.144 235 P CA 1.350 64.487 63.100 0.063 0.000 0.783 235 P CB -0.026 31.706 31.700 0.055 0.000 0.771 236 A N 0.400 123.304 122.820 0.140 0.000 1.832 236 A HA -0.154 4.140 4.320 -0.043 0.000 0.214 236 A C 2.239 179.933 177.584 0.183 0.000 1.200 236 A CA 1.351 53.485 52.037 0.162 0.000 0.610 236 A CB -1.675 17.453 19.000 0.213 0.000 0.842 236 A HN 0.128 nan 8.150 nan 0.000 0.444 237 L N 0.355 121.733 121.223 0.260 0.000 2.034 237 L HA -0.295 4.019 4.340 -0.043 0.000 0.217 237 L C 2.517 179.523 176.870 0.227 0.000 1.077 237 L CA 2.876 57.873 54.840 0.262 0.000 0.769 237 L CB -0.638 41.487 42.059 0.110 0.000 0.890 237 L HN 0.708 nan 8.230 nan 0.000 0.435 238 E N -0.566 119.702 120.200 0.113 0.000 2.070 238 E HA -0.348 3.976 4.350 -0.043 0.000 0.197 238 E C 2.291 178.953 176.600 0.103 0.000 1.004 238 E CA 1.996 58.444 56.400 0.080 0.000 0.805 238 E CB -0.272 29.441 29.700 0.022 0.000 0.744 238 E HN 0.546 nan 8.360 nan 0.000 0.451 239 K N 0.907 121.357 120.400 0.082 0.000 2.025 239 K HA -0.217 4.077 4.320 -0.043 0.000 0.207 239 K C 2.330 178.952 176.600 0.036 0.000 1.049 239 K CA 1.732 58.049 56.287 0.050 0.000 0.933 239 K CB -0.168 32.355 32.500 0.037 0.000 0.714 239 K HN 0.017 nan 8.250 nan 0.000 0.438 240 K N -0.460 119.958 120.400 0.030 0.000 2.173 240 K HA -0.200 4.094 4.320 -0.043 0.000 0.207 240 K C 0.517 176.960 176.600 -0.263 0.000 1.046 240 K CA 1.699 57.917 56.287 -0.115 0.000 0.929 240 K CB -0.073 32.342 32.500 -0.141 0.000 0.720 240 K HN 0.315 nan 8.250 nan 0.000 0.453 241 Y N 0.434 120.747 120.300 0.022 0.000 2.681 241 Y HA 0.222 4.746 4.550 -0.043 0.000 0.267 241 Y C -0.290 175.611 175.900 0.002 0.000 1.166 241 Y CA -0.496 57.612 58.100 0.013 0.000 1.209 241 Y CB 0.538 39.002 38.460 0.008 0.000 1.161 241 Y HN 0.082 nan 8.280 nan 0.000 0.534 242 Q N 0.028 119.892 119.800 0.106 0.000 2.437 242 Q HA -0.266 4.048 4.340 -0.043 0.000 0.274 242 Q C 0.960 176.991 176.000 0.052 0.000 1.165 242 Q CA 0.562 56.400 55.803 0.059 0.000 0.925 242 Q CB -1.548 27.217 28.738 0.045 0.000 1.327 242 Q HN 0.673 nan 8.270 nan 0.000 0.505 243 L N -1.015 120.239 121.223 0.052 0.000 2.261 243 L HA -0.151 4.163 4.340 -0.043 0.000 0.216 243 L C 0.745 177.595 176.870 -0.034 0.000 1.114 243 L CA 1.257 56.099 54.840 0.003 0.000 0.777 243 L CB -0.409 41.632 42.059 -0.030 0.000 0.910 243 L HN 0.492 nan 8.230 nan 0.000 0.440 244 N N -0.154 118.525 118.700 -0.035 0.000 2.716 244 N HA -0.183 4.530 4.740 -0.043 0.000 0.250 244 N C -0.436 174.997 175.510 -0.128 0.000 1.033 244 N CA 0.187 53.198 53.050 -0.065 0.000 0.727 244 N CB -1.253 37.208 38.487 -0.043 0.000 0.950 244 N HN 0.242 nan 8.380 nan 0.000 0.541 245 L N 0.512 121.644 121.223 -0.153 0.000 2.499 245 L HA 0.178 4.491 4.340 -0.043 0.000 0.273 245 L C -1.062 175.609 176.870 -0.331 0.000 1.195 245 L CA -1.210 53.476 54.840 -0.257 0.000 0.882 245 L CB -0.141 41.788 42.059 -0.218 0.000 1.133 245 L HN 0.080 nan 8.230 nan 0.000 0.483 246 P HA 0.047 nan 4.420 nan 0.000 0.274 246 P C -0.618 176.342 177.300 -0.566 0.000 1.260 246 P CA -0.533 62.193 63.100 -0.623 0.000 0.793 246 P CB 0.492 31.518 31.700 -1.122 0.000 1.048 247 S N 0.082 115.527 115.700 -0.426 0.000 2.416 247 S HA 0.170 4.614 4.470 -0.043 0.000 0.302 247 S C -0.289 174.191 174.600 -0.199 0.000 1.120 247 S CA -0.131 57.939 58.200 -0.218 0.000 1.067 247 S CB -1.330 61.810 63.200 -0.101 0.000 1.057 247 S HN 0.185 nan 8.310 nan 0.000 0.518 248 Y N 4.490 124.695 120.300 -0.159 0.000 2.802 248 Y HA 0.046 4.570 4.550 -0.044 0.000 0.333 248 Y C -1.448 174.472 175.900 0.033 0.000 1.244 248 Y CA -1.467 56.627 58.100 -0.008 0.000 1.558 248 Y CB -0.332 38.110 38.460 -0.030 0.000 1.233 248 Y HN 0.434 nan 8.280 nan 0.000 0.547 249 P HA -0.017 nan 4.420 nan 0.000 0.267 249 P C 0.173 177.533 177.300 0.100 0.000 1.205 249 P CA 0.309 63.494 63.100 0.142 0.000 0.765 249 P CB 1.029 32.806 31.700 0.128 0.000 0.828 250 D N 3.016 123.455 120.400 0.065 0.000 4.187 250 D HA -0.362 4.252 4.640 -0.043 0.000 0.202 250 D C 0.682 176.999 176.300 0.028 0.000 0.687 250 D CA 2.661 56.684 54.000 0.038 0.000 1.000 250 D CB -2.167 38.650 40.800 0.027 0.000 0.446 250 D HN 0.450 nan 8.370 nan 0.000 0.398 251 T N -3.472 111.092 114.554 0.017 0.000 3.145 251 T HA 0.235 4.559 4.350 -0.043 0.000 0.255 251 T C 0.111 174.801 174.700 -0.016 0.000 1.039 251 T CA -0.370 61.728 62.100 -0.004 0.000 0.928 251 T CB 0.054 68.919 68.868 -0.004 0.000 1.029 251 T HN 0.370 nan 8.240 nan 0.000 0.554 252 E N 1.352 121.558 120.200 0.010 0.000 2.313 252 E HA 0.205 4.529 4.350 -0.043 0.000 0.276 252 E C 0.949 177.510 176.600 -0.065 0.000 1.031 252 E CA -0.381 56.031 56.400 0.020 0.000 0.857 252 E CB 1.293 31.059 29.700 0.110 0.000 1.040 252 E HN 0.566 nan 8.360 nan 0.000 0.408 253 C N 1.417 120.664 119.300 -0.088 0.000 2.693 253 C HA 0.447 4.881 4.460 -0.043 0.000 0.286 253 C C 0.623 175.594 174.990 -0.032 0.000 1.277 253 C CA -0.664 58.228 59.018 -0.210 0.000 1.705 253 C CB -1.425 26.216 27.740 -0.165 0.000 1.879 253 C HN 0.348 nan 8.230 nan 0.000 0.607 254 V N -2.808 117.213 119.914 0.179 0.000 2.971 254 V HA 0.671 4.765 4.120 -0.043 0.000 0.309 254 V C -1.487 174.860 176.094 0.423 0.000 1.130 254 V CA -0.794 61.715 62.300 0.348 0.000 0.964 254 V CB 1.728 33.688 31.823 0.228 0.000 1.029 254 V HN 0.300 nan 8.190 nan 0.000 0.427 255 Y N 2.804 123.209 120.300 0.176 0.000 2.361 255 Y HA 0.682 5.206 4.550 -0.043 0.000 0.337 255 Y C 0.115 175.889 175.900 -0.210 0.000 0.965 255 Y CA -0.809 57.249 58.100 -0.070 0.000 1.091 255 Y CB 1.947 40.200 38.460 -0.345 0.000 1.182 255 Y HN 0.964 nan 8.280 nan 0.000 0.450 256 R N 6.986 126.995 120.500 -0.818 0.000 2.242 256 R HA 0.395 4.708 4.340 -0.043 0.000 0.334 256 R C -0.910 174.969 176.300 -0.701 0.000 1.071 256 R CA -0.167 55.320 56.100 -1.022 0.000 0.922 256 R CB 0.064 29.705 30.300 -1.099 0.000 1.023 256 R HN 0.834 nan 8.270 nan 0.000 0.458 257 L N 2.398 123.380 121.223 -0.403 0.000 2.464 257 L HA 0.181 4.495 4.340 -0.043 0.000 0.224 257 L C 0.725 177.523 176.870 -0.119 0.000 1.219 257 L CA -0.361 54.368 54.840 -0.186 0.000 0.831 257 L CB 0.250 42.140 42.059 -0.281 0.000 1.284 257 L HN 0.605 nan 8.230 nan 0.000 0.522 258 Q N 0.000 119.798 119.800 -0.004 0.000 2.315 258 Q HA 0.000 4.314 4.340 -0.043 0.000 0.214 258 Q CA 0.000 55.818 55.803 0.024 0.000 1.022 258 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 258 Q HN 0.000 nan 8.270 nan 0.000 0.481