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 3dkw_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEFQRVHQQL LQSHHLFEPL SPVQLQELLA SSDLVNLDKG AYVFRQGEPA DATA SEQUENCE HAFYYLISGC VKIYRLTPEG QEKILEVTNE RNTFAEAMMF MDTPNYVATA DATA SEQUENCE QAVVPSQLFR FSNKAYLRQL QDNTPLALAL LAKLSTRLHQ RIDEIETLSL DATA SEQUENCE KNATHRVVRY LLTLAAHAPG ENCRVEIPVA KQLVAGHLSI QPETFSRIMH DATA SEQUENCE RLGDEGIIHL DGREISILDR ERLECFE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 E N 1.437 121.587 120.200 -0.084 0.000 2.301 2 E HA 0.331 4.680 4.350 -0.001 0.000 0.275 2 E C -0.192 176.314 176.600 -0.156 0.000 1.030 2 E CA -0.242 56.013 56.400 -0.242 0.000 0.852 2 E CB 1.055 30.627 29.700 -0.213 0.000 1.060 2 E HN 0.319 nan 8.360 nan 0.000 0.401 3 F N -0.282 119.662 119.950 -0.009 0.000 2.514 3 F HA 0.328 4.854 4.527 -0.001 0.000 0.281 3 F C 0.607 176.379 175.800 -0.048 0.000 1.060 3 F CA -0.255 57.715 58.000 -0.050 0.000 1.397 3 F CB 0.411 39.354 39.000 -0.095 0.000 1.129 3 F HN 0.163 nan 8.300 nan 0.000 0.620 4 Q N 0.237 120.004 119.800 -0.055 0.000 2.553 4 Q HA 0.481 4.820 4.340 -0.001 0.000 0.293 4 Q C 0.195 176.195 176.000 0.001 0.000 1.038 4 Q CA -0.536 55.321 55.803 0.090 0.000 0.777 4 Q CB 2.775 31.672 28.738 0.265 0.000 1.487 4 Q HN 0.174 nan 8.270 nan 0.000 0.426 5 R N -0.373 120.191 120.500 0.108 0.000 2.140 5 R HA 0.194 4.533 4.340 -0.001 0.000 0.200 5 R C 1.863 178.224 176.300 0.103 0.000 1.069 5 R CA 0.576 56.711 56.100 0.058 0.000 1.088 5 R CB 0.281 30.608 30.300 0.044 0.000 1.012 5 R HN 0.247 nan 8.270 nan 0.000 0.500 6 V N 0.477 120.490 119.914 0.166 0.000 2.649 6 V HA -0.122 3.998 4.120 -0.001 0.000 0.248 6 V C 1.536 177.697 176.094 0.111 0.000 1.054 6 V CA 1.552 63.913 62.300 0.102 0.000 1.073 6 V CB -0.504 31.347 31.823 0.047 0.000 0.699 6 V HN 0.277 nan 8.190 nan 0.000 0.463 7 H N 0.017 119.194 119.070 0.178 0.000 2.456 7 H HA -0.173 4.383 4.556 -0.001 0.000 0.296 7 H C 2.298 177.711 175.328 0.140 0.000 1.079 7 H CA 1.803 58.006 56.048 0.257 0.000 1.322 7 H CB -0.048 30.038 29.762 0.541 0.000 1.388 7 H HN 0.467 nan 8.280 nan 0.000 0.538 8 Q N 0.372 120.312 119.800 0.234 0.000 2.245 8 Q HA -0.122 4.218 4.340 -0.001 0.000 0.201 8 Q C 1.573 177.578 176.000 0.008 0.000 0.955 8 Q CA 0.879 56.737 55.803 0.093 0.000 0.870 8 Q CB 0.259 29.017 28.738 0.033 0.000 0.945 8 Q HN 0.589 nan 8.270 nan 0.000 0.461 9 Q N -0.235 119.581 119.800 0.025 0.000 2.331 9 Q HA -0.001 4.339 4.340 -0.001 0.000 0.203 9 Q C 1.961 177.961 176.000 0.002 0.000 0.944 9 Q CA 0.515 56.324 55.803 0.010 0.000 0.892 9 Q CB 0.267 29.017 28.738 0.021 0.000 0.983 9 Q HN 0.404 nan 8.270 nan 0.000 0.482 10 L N 0.233 121.454 121.223 -0.002 0.000 2.217 10 L HA -0.129 4.210 4.340 -0.001 0.000 0.211 10 L C 2.022 178.869 176.870 -0.039 0.000 1.107 10 L CA 0.733 55.585 54.840 0.019 0.000 0.783 10 L CB -0.264 41.834 42.059 0.064 0.000 0.919 10 L HN 0.256 nan 8.230 nan 0.000 0.442 11 L N -0.828 120.271 121.223 -0.207 0.000 2.217 11 L HA -0.144 4.196 4.340 -0.001 0.000 0.211 11 L C 2.669 179.483 176.870 -0.094 0.000 1.107 11 L CA 0.581 55.181 54.840 -0.400 0.000 0.783 11 L CB -0.459 41.178 42.059 -0.703 0.000 0.919 11 L HN 0.323 nan 8.230 nan 0.000 0.442 12 Q N -0.012 119.771 119.800 -0.027 0.000 2.226 12 Q HA -0.149 4.190 4.340 -0.001 0.000 0.204 12 Q C 2.480 178.525 176.000 0.075 0.000 0.975 12 Q CA 1.816 57.643 55.803 0.039 0.000 0.866 12 Q CB -0.243 28.512 28.738 0.027 0.000 0.915 12 Q HN 0.645 nan 8.270 nan 0.000 0.440 13 S N -0.696 115.053 115.700 0.082 0.000 2.436 13 S HA -0.064 4.406 4.470 -0.001 0.000 0.228 13 S C 1.019 175.704 174.600 0.141 0.000 1.014 13 S CA 0.018 58.280 58.200 0.103 0.000 0.950 13 S CB -0.313 62.949 63.200 0.105 0.000 0.784 13 S HN 0.349 nan 8.310 nan 0.000 0.504 14 H N 1.990 121.103 119.070 0.072 0.000 2.690 14 H HA 0.093 4.648 4.556 -0.001 0.000 0.365 14 H C 1.400 176.757 175.328 0.047 0.000 1.142 14 H CA 1.057 57.145 56.048 0.067 0.000 1.417 14 H CB 0.730 30.522 29.762 0.051 0.000 1.446 14 H HN 0.616 nan 8.280 nan 0.000 0.599 15 H N 1.656 120.618 119.070 -0.180 0.000 2.535 15 H HA 0.073 4.628 4.556 -0.001 0.000 0.273 15 H C 1.547 176.905 175.328 0.050 0.000 0.983 15 H CA 0.618 56.631 56.048 -0.058 0.000 1.238 15 H CB 0.021 29.699 29.762 -0.141 0.000 1.412 15 H HN 0.401 nan 8.280 nan 0.000 0.562 16 L N -0.715 120.473 121.223 -0.058 0.000 2.592 16 L HA 0.177 4.516 4.340 -0.001 0.000 0.227 16 L C 0.315 176.855 176.870 -0.550 0.000 1.127 16 L CA 0.256 54.952 54.840 -0.240 0.000 0.884 16 L CB 0.153 41.941 42.059 -0.452 0.000 1.065 16 L HN 0.274 nan 8.230 nan 0.000 0.457 17 F N -2.086 117.891 119.950 0.044 0.000 2.915 17 F HA 0.127 4.653 4.527 -0.001 0.000 0.347 17 F C 1.962 177.759 175.800 -0.005 0.000 1.104 17 F CA -0.181 57.808 58.000 -0.019 0.000 1.126 17 F CB 0.426 39.331 39.000 -0.159 0.000 1.145 17 F HN -0.097 nan 8.300 nan 0.000 0.541 18 E N 1.903 122.193 120.200 0.150 0.000 2.033 18 E HA -0.060 4.290 4.350 -0.001 0.000 0.189 18 E C -0.731 175.908 176.600 0.066 0.000 0.979 18 E CA 1.012 57.473 56.400 0.102 0.000 0.802 18 E CB -0.590 29.165 29.700 0.092 0.000 0.763 18 E HN 0.138 nan 8.360 nan 0.000 0.449 19 P HA -0.068 nan 4.420 nan 0.000 0.222 19 P C -0.061 177.247 177.300 0.013 0.000 1.147 19 P CA 0.729 63.846 63.100 0.028 0.000 0.790 19 P CB -0.003 31.711 31.700 0.024 0.000 0.780 20 L N -0.149 121.084 121.223 0.015 0.000 2.490 20 L HA 0.026 4.365 4.340 -0.001 0.000 0.274 20 L C 0.684 177.562 176.870 0.013 0.000 1.201 20 L CA 0.015 54.852 54.840 -0.005 0.000 0.869 20 L CB 0.061 42.122 42.059 0.003 0.000 1.123 20 L HN -0.085 nan 8.230 nan 0.000 0.484 21 S N 4.076 119.774 115.700 -0.002 0.000 2.564 21 S HA 0.116 4.585 4.470 -0.001 0.000 0.278 21 S C -1.501 173.109 174.600 0.018 0.000 1.333 21 S CA -1.036 57.168 58.200 0.006 0.000 1.048 21 S CB 1.208 64.406 63.200 -0.003 0.000 0.900 21 S HN 0.470 nan 8.310 nan 0.000 0.505 22 P HA -0.119 nan 4.420 nan 0.000 0.216 22 P C 1.321 178.637 177.300 0.025 0.000 1.150 22 P CA 0.730 63.845 63.100 0.025 0.000 0.843 22 P CB 0.005 31.715 31.700 0.018 0.000 0.787 23 V N -0.441 119.483 119.914 0.017 0.000 2.358 23 V HA -0.251 3.869 4.120 -0.001 0.000 0.246 23 V C 2.424 178.530 176.094 0.020 0.000 1.047 23 V CA 1.800 64.109 62.300 0.016 0.000 1.035 23 V CB -1.253 30.575 31.823 0.008 0.000 0.658 23 V HN 0.191 nan 8.190 nan 0.000 0.452 24 Q N -0.848 118.960 119.800 0.014 0.000 2.230 24 Q HA -0.108 4.231 4.340 -0.001 0.000 0.202 24 Q C 2.191 178.215 176.000 0.040 0.000 0.963 24 Q CA 1.053 56.861 55.803 0.008 0.000 0.866 24 Q CB -0.146 28.576 28.738 -0.027 0.000 0.931 24 Q HN 0.498 nan 8.270 nan 0.000 0.452 25 L N 0.707 121.965 121.223 0.058 0.000 2.109 25 L HA -0.148 4.191 4.340 -0.001 0.000 0.207 25 L C 2.093 179.038 176.870 0.125 0.000 1.086 25 L CA 1.613 56.517 54.840 0.106 0.000 0.760 25 L CB -0.251 41.865 42.059 0.095 0.000 0.910 25 L HN 0.099 nan 8.230 nan 0.000 0.437 26 Q N -0.016 119.836 119.800 0.085 0.000 2.124 26 Q HA -0.222 4.118 4.340 -0.001 0.000 0.202 26 Q C 2.078 178.136 176.000 0.097 0.000 0.977 26 Q CA 1.857 57.709 55.803 0.081 0.000 0.850 26 Q CB -0.216 28.550 28.738 0.046 0.000 0.901 26 Q HN 0.667 nan 8.270 nan 0.000 0.429 27 E N 0.072 120.322 120.200 0.084 0.000 2.285 27 E HA -0.106 4.244 4.350 -0.001 0.000 0.194 27 E C 1.816 178.488 176.600 0.119 0.000 0.997 27 E CA 0.177 56.625 56.400 0.081 0.000 0.845 27 E CB 0.067 29.799 29.700 0.054 0.000 0.782 27 E HN 0.078 nan 8.360 nan 0.000 0.491 28 L N 0.460 121.783 121.223 0.166 0.000 2.209 28 L HA -0.018 4.321 4.340 -0.001 0.000 0.207 28 L C 1.785 178.862 176.870 0.344 0.000 1.094 28 L CA 1.246 56.245 54.840 0.264 0.000 0.790 28 L CB 0.040 42.281 42.059 0.304 0.000 0.932 28 L HN 0.078 nan 8.230 nan 0.000 0.447 29 L N -0.744 120.671 121.223 0.320 0.000 2.313 29 L HA -0.011 4.328 4.340 -0.001 0.000 0.214 29 L C 2.528 179.536 176.870 0.229 0.000 1.119 29 L CA 0.750 55.797 54.840 0.345 0.000 0.809 29 L CB -0.778 41.537 42.059 0.426 0.000 0.933 29 L HN 0.316 nan 8.230 nan 0.000 0.449 30 A N -0.951 121.968 122.820 0.165 0.000 1.969 30 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 30 A C 2.500 180.112 177.584 0.046 0.000 1.169 30 A CA 1.823 53.924 52.037 0.107 0.000 0.635 30 A CB -0.347 18.701 19.000 0.081 0.000 0.810 30 A HN 0.313 nan 8.150 nan 0.000 0.445 31 S N -0.077 115.646 115.700 0.038 0.000 2.501 31 S HA 0.050 4.519 4.470 -0.001 0.000 0.220 31 S C 1.051 175.590 174.600 -0.103 0.000 0.997 31 S CA 0.656 58.852 58.200 -0.007 0.000 0.919 31 S CB -0.518 62.703 63.200 0.035 0.000 0.778 31 S HN 0.701 nan 8.310 nan 0.000 0.523 32 S N 1.472 117.054 115.700 -0.197 0.000 2.584 32 S HA 0.540 5.010 4.470 -0.001 0.000 0.273 32 S C -1.067 173.263 174.600 -0.451 0.000 1.311 32 S CA -0.735 57.177 58.200 -0.479 0.000 1.034 32 S CB 1.035 63.612 63.200 -1.038 0.000 0.939 32 S HN 0.211 nan 8.310 nan 0.000 0.513 33 D N 1.100 121.216 120.400 -0.473 0.000 2.481 33 D HA 0.389 5.029 4.640 -0.001 0.000 0.244 33 D C -0.592 175.368 176.300 -0.568 0.000 1.057 33 D CA -0.579 53.164 54.000 -0.429 0.000 0.848 33 D CB 1.538 42.186 40.800 -0.254 0.000 1.388 33 D HN 0.483 nan 8.370 nan 0.000 0.475 34 L N 2.079 122.926 121.223 -0.625 0.000 2.410 34 L HA 0.268 4.608 4.340 -0.001 0.000 0.273 34 L C -0.996 175.634 176.870 -0.399 0.000 1.152 34 L CA 0.099 54.520 54.840 -0.698 0.000 0.855 34 L CB 0.735 42.419 42.059 -0.625 0.000 1.129 34 L HN 0.140 nan 8.230 nan 0.000 0.463 35 V N 5.221 124.929 119.914 -0.343 0.000 2.487 35 V HA 0.530 4.650 4.120 -0.001 0.000 0.298 35 V C -0.531 175.490 176.094 -0.120 0.000 1.028 35 V CA -0.810 61.393 62.300 -0.161 0.000 0.860 35 V CB 1.734 33.525 31.823 -0.052 0.000 0.991 35 V HN 0.768 nan 8.190 nan 0.000 0.427 36 N N 5.099 123.746 118.700 -0.088 0.000 2.442 36 N HA 0.701 5.440 4.740 -0.001 0.000 0.274 36 N C -1.063 174.421 175.510 -0.043 0.000 1.002 36 N CA -0.304 52.710 53.050 -0.060 0.000 0.910 36 N CB 2.178 40.629 38.487 -0.061 0.000 1.244 36 N HN 0.538 nan 8.380 nan 0.000 0.492 37 L N 0.658 121.859 121.223 -0.037 0.000 2.323 37 L HA 0.613 4.953 4.340 -0.001 0.000 0.265 37 L C -0.063 176.781 176.870 -0.044 0.000 1.012 37 L CA -0.931 53.883 54.840 -0.043 0.000 0.820 37 L CB 1.606 43.631 42.059 -0.057 0.000 1.334 37 L HN 0.257 nan 8.230 nan 0.000 0.427 38 D N -0.512 119.857 120.400 -0.050 0.000 2.624 38 D HA 0.255 4.895 4.640 -0.001 0.000 0.257 38 D C -0.615 175.642 176.300 -0.071 0.000 1.167 38 D CA -0.656 53.314 54.000 -0.050 0.000 1.086 38 D CB 0.748 41.525 40.800 -0.038 0.000 1.210 38 D HN 0.245 nan 8.370 nan 0.000 0.631 39 K N 0.033 120.394 120.400 -0.066 0.000 2.416 39 K HA 0.345 4.664 4.320 -0.001 0.000 0.283 39 K C 0.434 176.970 176.600 -0.107 0.000 1.037 39 K CA 0.510 56.747 56.287 -0.082 0.000 0.995 39 K CB 0.052 32.514 32.500 -0.063 0.000 0.938 39 K HN 0.580 nan 8.250 nan 0.000 0.475 40 G N 2.140 110.845 108.800 -0.158 0.000 2.225 40 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.264 40 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.264 40 G C -0.235 174.489 174.900 -0.294 0.000 1.060 40 G CA 0.118 45.082 45.100 -0.226 0.000 0.833 40 G HN 0.828 nan 8.290 nan 0.000 0.498 41 A N -0.242 122.404 122.820 -0.291 0.000 2.317 41 A HA 0.817 5.137 4.320 -0.001 0.000 0.327 41 A C -0.402 176.981 177.584 -0.336 0.000 1.178 41 A CA -0.745 51.154 52.037 -0.229 0.000 0.817 41 A CB 0.927 19.858 19.000 -0.115 0.000 1.189 41 A HN 0.610 nan 8.150 nan 0.000 0.489 42 Y N 1.961 122.203 120.300 -0.096 0.000 2.313 42 Y HA 0.332 4.882 4.550 -0.001 0.000 0.332 42 Y C 1.355 177.146 175.900 -0.183 0.000 1.071 42 Y CA -0.246 57.765 58.100 -0.149 0.000 1.169 42 Y CB 1.392 39.782 38.460 -0.116 0.000 1.192 42 Y HN 0.379 nan 8.280 nan 0.000 0.487 43 V N 2.957 122.769 119.914 -0.169 0.000 2.273 43 V HA -0.097 4.022 4.120 -0.001 0.000 0.242 43 V C -0.093 175.923 176.094 -0.130 0.000 1.035 43 V CA 1.147 63.298 62.300 -0.249 0.000 1.013 43 V CB -0.368 31.226 31.823 -0.381 0.000 0.652 43 V HN 0.660 nan 8.190 nan 0.000 0.452 44 F N -0.195 119.638 119.950 -0.196 0.000 2.608 44 F HA 0.735 5.261 4.527 -0.001 0.000 0.309 44 F C -0.276 175.399 175.800 -0.209 0.000 1.103 44 F CA -1.770 56.085 58.000 -0.242 0.000 0.954 44 F CB 1.046 39.721 39.000 -0.542 0.000 1.267 44 F HN 0.100 nan 8.300 nan 0.000 0.444 45 R N 1.511 122.029 120.500 0.029 0.000 2.541 45 R HA 0.390 4.730 4.340 -0.001 0.000 0.263 45 R C -0.766 175.604 176.300 0.117 0.000 1.112 45 R CA -0.854 55.243 56.100 -0.004 0.000 1.170 45 R CB 0.874 31.167 30.300 -0.013 0.000 1.167 45 R HN 0.942 nan 8.270 nan 0.000 0.582 46 Q N 0.056 119.906 119.800 0.085 0.000 2.810 46 Q HA 0.268 4.608 4.340 -0.001 0.000 0.236 46 Q C -0.423 175.662 176.000 0.141 0.000 1.278 46 Q CA 0.129 56.020 55.803 0.147 0.000 1.065 46 Q CB 0.302 29.097 28.738 0.095 0.000 1.364 46 Q HN 1.022 nan 8.270 nan 0.000 0.570 47 G N 2.485 111.399 108.800 0.189 0.000 3.976 47 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.178 47 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.178 47 G C -0.352 174.648 174.900 0.167 0.000 0.859 47 G CA -0.131 45.056 45.100 0.144 0.000 0.895 47 G HN 0.587 nan 8.290 nan 0.000 0.390 48 E N 1.714 122.049 120.200 0.225 0.000 2.390 48 E HA 0.459 4.808 4.350 -0.001 0.000 0.261 48 E C -2.699 174.066 176.600 0.274 0.000 1.076 48 E CA -1.722 54.820 56.400 0.237 0.000 0.905 48 E CB 0.769 30.621 29.700 0.254 0.000 0.984 48 E HN 0.070 nan 8.360 nan 0.000 0.427 49 P HA 0.018 nan 4.420 nan 0.000 0.263 49 P C -0.953 176.412 177.300 0.109 0.000 1.195 49 P CA 0.229 63.424 63.100 0.159 0.000 0.762 49 P CB 0.769 32.654 31.700 0.309 0.000 0.799 50 A N 3.759 126.310 122.820 -0.447 0.000 2.409 50 A HA 0.261 4.580 4.320 -0.001 0.000 0.262 50 A C 0.340 177.520 177.584 -0.673 0.000 1.113 50 A CA 0.163 51.615 52.037 -0.975 0.000 0.790 50 A CB -0.272 17.854 19.000 -1.458 0.000 1.046 50 A HN 0.696 nan 8.150 nan 0.000 0.496 51 H N 0.569 119.520 119.070 -0.199 0.000 3.474 51 H HA 0.410 4.966 4.556 -0.001 0.000 0.259 51 H C -0.254 175.038 175.328 -0.061 0.000 1.164 51 H CA 0.698 56.689 56.048 -0.095 0.000 1.078 51 H CB 0.543 30.278 29.762 -0.044 0.000 1.957 51 H HN 0.915 nan 8.280 nan 0.000 0.765 52 A N 1.265 124.092 122.820 0.012 0.000 2.555 52 A HA 0.464 4.784 4.320 -0.001 0.000 0.297 52 A C -1.303 176.158 177.584 -0.206 0.000 1.060 52 A CA -0.789 51.180 52.037 -0.114 0.000 0.710 52 A CB 0.936 19.790 19.000 -0.244 0.000 1.282 52 A HN 0.183 nan 8.150 nan 0.000 0.399 53 F N 0.330 120.088 119.950 -0.321 0.000 2.432 53 F HA 0.913 5.439 4.527 -0.001 0.000 0.329 53 F C -1.014 174.542 175.800 -0.407 0.000 1.076 53 F CA -1.303 56.508 58.000 -0.315 0.000 1.018 53 F CB 0.612 39.474 39.000 -0.230 0.000 1.201 53 F HN 0.471 nan 8.300 nan 0.000 0.489 54 Y N 1.238 121.411 120.300 -0.213 0.000 2.446 54 Y HA 0.459 5.009 4.550 -0.001 0.000 0.338 54 Y C -1.179 174.654 175.900 -0.112 0.000 1.055 54 Y CA -1.126 56.817 58.100 -0.262 0.000 1.101 54 Y CB 1.706 39.936 38.460 -0.382 0.000 1.221 54 Y HN 0.723 nan 8.280 nan 0.000 0.460 55 Y N 3.578 123.979 120.300 0.169 0.000 2.326 55 Y HA 0.553 5.102 4.550 -0.001 0.000 0.331 55 Y C -1.676 174.406 175.900 0.303 0.000 0.962 55 Y CA -1.282 56.931 58.100 0.188 0.000 1.167 55 Y CB 0.866 39.373 38.460 0.079 0.000 1.148 55 Y HN 0.636 nan 8.280 nan 0.000 0.463 56 L N 7.165 128.276 121.223 -0.185 0.000 2.305 56 L HA 0.326 4.665 4.340 -0.001 0.000 0.281 56 L C -0.430 176.161 176.870 -0.463 0.000 1.085 56 L CA 0.280 55.054 54.840 -0.110 0.000 0.813 56 L CB 0.870 42.997 42.059 0.113 0.000 1.157 56 L HN 0.831 nan 8.230 nan 0.000 0.436 57 I N 1.913 122.392 120.570 -0.153 0.000 3.172 57 I HA 0.203 4.372 4.170 -0.001 0.000 0.278 57 I C 0.405 176.523 176.117 0.002 0.000 1.174 57 I CA 0.592 61.857 61.300 -0.059 0.000 1.445 57 I CB -0.326 37.789 38.000 0.191 0.000 1.175 57 I HN 0.676 nan 8.210 nan 0.000 0.447 58 S N -0.252 115.466 115.700 0.030 0.000 2.572 58 S HA 0.829 5.298 4.470 -0.001 0.000 0.274 58 S C -0.277 174.332 174.600 0.015 0.000 1.150 58 S CA -0.149 58.067 58.200 0.027 0.000 0.944 58 S CB 1.548 64.774 63.200 0.044 0.000 1.071 58 S HN 0.821 nan 8.310 nan 0.000 0.479 59 G N 0.158 108.957 108.800 -0.001 0.000 2.352 59 G HA2 0.271 4.231 3.960 -0.001 0.000 0.324 59 G HA3 0.271 4.231 3.960 -0.001 0.000 0.324 59 G C -0.831 174.047 174.900 -0.038 0.000 1.249 59 G CA -0.251 44.837 45.100 -0.019 0.000 1.053 59 G HN 1.996 nan 8.290 nan 0.000 0.492 60 C N -0.467 118.792 119.300 -0.067 0.000 2.782 60 C HA 0.756 5.216 4.460 -0.001 0.000 0.328 60 C C -0.708 174.186 174.990 -0.160 0.000 1.145 60 C CA -0.058 58.901 59.018 -0.098 0.000 1.358 60 C CB 0.771 28.468 27.740 -0.073 0.000 1.841 60 C HN 1.282 nan 8.230 nan 0.000 0.477 61 V N 6.854 126.618 119.914 -0.252 0.000 2.483 61 V HA 0.474 4.594 4.120 -0.001 0.000 0.297 61 V C -0.135 175.745 176.094 -0.356 0.000 1.027 61 V CA -0.527 61.553 62.300 -0.367 0.000 0.855 61 V CB 1.759 33.206 31.823 -0.627 0.000 0.995 61 V HN 0.926 nan 8.190 nan 0.000 0.424 62 K N 3.711 123.968 120.400 -0.238 0.000 2.087 62 K HA 0.720 5.039 4.320 -0.001 0.000 0.255 62 K C -0.379 176.087 176.600 -0.222 0.000 0.988 62 K CA -0.566 55.640 56.287 -0.135 0.000 0.915 62 K CB 1.907 34.422 32.500 0.025 0.000 1.043 62 K HN 0.296 nan 8.250 nan 0.000 0.457 63 I N -0.101 120.360 120.570 -0.182 0.000 3.632 63 I HA 0.100 4.269 4.170 -0.001 0.000 0.246 63 I C -0.274 175.417 176.117 -0.710 0.000 1.125 63 I CA 0.446 61.508 61.300 -0.396 0.000 1.519 63 I CB -0.479 37.434 38.000 -0.145 0.000 1.555 63 I HN 0.908 nan 8.210 nan 0.000 0.452 64 Y N 0.348 120.643 120.300 -0.009 0.000 2.537 64 Y HA -0.308 4.241 4.550 -0.001 0.000 0.382 64 Y C -0.061 175.857 175.900 0.029 0.000 1.683 64 Y CA -0.674 57.431 58.100 0.008 0.000 1.418 64 Y CB -1.004 37.452 38.460 -0.007 0.000 2.033 64 Y HN 0.194 nan 8.280 nan 0.000 0.268 65 R N 0.162 120.858 120.500 0.326 0.000 2.888 65 R HA 0.806 5.145 4.340 -0.001 0.000 0.266 65 R C -0.354 176.114 176.300 0.279 0.000 1.020 65 R CA -0.629 55.598 56.100 0.213 0.000 0.963 65 R CB 1.340 31.719 30.300 0.131 0.000 1.197 65 R HN 0.743 nan 8.270 nan 0.000 0.481 66 L N 0.343 121.675 121.223 0.182 0.000 3.521 66 L HA 0.099 4.438 4.340 -0.001 0.000 0.323 66 L C 1.321 178.245 176.870 0.090 0.000 1.268 66 L CA 0.116 55.042 54.840 0.143 0.000 1.064 66 L CB 1.120 43.278 42.059 0.165 0.000 1.455 66 L HN 0.821 nan 8.230 nan 0.000 0.622 67 T N -2.345 112.259 114.554 0.083 0.000 2.821 67 T HA -0.023 4.327 4.350 -0.001 0.000 0.267 67 T C -0.320 174.411 174.700 0.051 0.000 1.046 67 T CA 0.923 63.061 62.100 0.064 0.000 1.139 67 T CB -1.357 67.549 68.868 0.064 0.000 0.871 67 T HN 0.111 nan 8.240 nan 0.000 0.454 68 P HA 0.107 nan 4.420 nan 0.000 0.226 68 P C -0.097 177.222 177.300 0.032 0.000 1.153 68 P CA 0.482 63.605 63.100 0.038 0.000 0.777 68 P CB -0.068 31.654 31.700 0.037 0.000 0.794 69 E N -1.050 119.172 120.200 0.036 0.000 2.252 69 E HA -0.145 4.204 4.350 -0.001 0.000 0.199 69 E C 0.765 177.375 176.600 0.018 0.000 1.352 69 E CA 1.005 57.422 56.400 0.028 0.000 0.682 69 E CB -1.663 28.052 29.700 0.024 0.000 1.142 69 E HN 0.507 nan 8.360 nan 0.000 0.367 70 G N 0.127 108.936 108.800 0.015 0.000 3.320 70 G HA2 0.132 4.091 3.960 -0.001 0.000 0.180 70 G HA3 0.132 4.091 3.960 -0.001 0.000 0.180 70 G C 0.062 174.961 174.900 -0.002 0.000 1.267 70 G CA -0.057 45.047 45.100 0.007 0.000 0.822 70 G HN 0.111 nan 8.290 nan 0.000 0.681 71 Q N -0.180 119.620 119.800 -0.001 0.000 2.456 71 Q HA 0.439 4.778 4.340 -0.001 0.000 0.283 71 Q C -1.431 174.555 176.000 -0.023 0.000 1.084 71 Q CA -0.637 55.156 55.803 -0.018 0.000 0.801 71 Q CB 2.933 31.663 28.738 -0.014 0.000 1.434 71 Q HN 0.314 nan 8.270 nan 0.000 0.419 72 E N 2.205 122.362 120.200 -0.073 0.000 1.802 72 E HA 0.023 4.372 4.350 -0.001 0.000 0.265 72 E C -0.824 175.741 176.600 -0.059 0.000 1.168 72 E CA -0.062 56.256 56.400 -0.136 0.000 1.033 72 E CB 0.252 29.758 29.700 -0.324 0.000 1.095 72 E HN 0.220 nan 8.360 nan 0.000 0.436 73 K N 5.471 125.890 120.400 0.031 0.000 2.349 73 K HA 0.104 4.423 4.320 -0.001 0.000 0.289 73 K C -0.120 176.551 176.600 0.118 0.000 1.064 73 K CA -0.642 55.680 56.287 0.057 0.000 0.947 73 K CB 0.443 32.979 32.500 0.059 0.000 1.007 73 K HN 0.426 nan 8.250 nan 0.000 0.478 74 I N 5.911 126.536 120.570 0.092 0.000 2.529 74 I HA -0.042 4.128 4.170 -0.001 0.000 0.284 74 I C 1.047 177.220 176.117 0.094 0.000 1.082 74 I CA 0.062 61.435 61.300 0.122 0.000 1.406 74 I CB 0.884 38.929 38.000 0.075 0.000 1.405 74 I HN 0.766 nan 8.210 nan 0.000 0.548 75 L N 4.663 125.943 121.223 0.096 0.000 2.435 75 L HA 0.173 4.513 4.340 -0.001 0.000 0.195 75 L C 0.576 177.484 176.870 0.063 0.000 1.072 75 L CA 0.946 55.831 54.840 0.075 0.000 0.833 75 L CB 0.081 42.188 42.059 0.079 0.000 1.081 75 L HN 0.757 nan 8.230 nan 0.000 0.485 76 E N -1.428 118.806 120.200 0.058 0.000 2.372 76 E HA 0.553 4.902 4.350 -0.001 0.000 0.279 76 E C -1.534 175.079 176.600 0.021 0.000 0.946 76 E CA -0.779 55.651 56.400 0.051 0.000 0.769 76 E CB 2.231 31.978 29.700 0.078 0.000 1.230 76 E HN -0.240 nan 8.360 nan 0.000 0.442 77 V N 2.016 121.939 119.914 0.015 0.000 2.378 77 V HA 0.395 4.515 4.120 -0.001 0.000 0.288 77 V C -0.385 175.701 176.094 -0.014 0.000 1.016 77 V CA -0.518 61.771 62.300 -0.018 0.000 0.840 77 V CB 1.517 33.334 31.823 -0.011 0.000 0.994 77 V HN 0.803 nan 8.190 nan 0.000 0.431 78 T N 4.896 119.410 114.554 -0.066 0.000 2.829 78 T HA 0.482 4.832 4.350 -0.001 0.000 0.282 78 T C -0.059 174.618 174.700 -0.038 0.000 0.990 78 T CA -0.496 61.588 62.100 -0.026 0.000 1.028 78 T CB 1.186 70.029 68.868 -0.043 0.000 0.951 78 T HN 0.622 nan 8.240 nan 0.000 0.460 79 N N 1.207 119.919 118.700 0.020 0.000 2.879 79 N HA 0.296 5.035 4.740 -0.001 0.000 0.329 79 N C -0.071 175.455 175.510 0.026 0.000 1.337 79 N CA -0.853 52.205 53.050 0.012 0.000 0.844 79 N CB 0.611 39.113 38.487 0.024 0.000 1.236 79 N HN 0.749 nan 8.380 nan 0.000 0.601 80 E N 0.036 120.247 120.200 0.019 0.000 2.404 80 E HA 0.167 4.516 4.350 -0.001 0.000 0.261 80 E C -0.683 175.935 176.600 0.030 0.000 1.074 80 E CA -0.276 56.129 56.400 0.008 0.000 0.917 80 E CB 0.602 30.311 29.700 0.015 0.000 0.965 80 E HN 0.366 nan 8.360 nan 0.000 0.433 81 R N 0.799 121.289 120.500 -0.016 0.000 3.525 81 R HA -0.144 4.195 4.340 -0.001 0.000 0.276 81 R C -0.928 175.497 176.300 0.209 0.000 1.116 81 R CA 0.592 56.745 56.100 0.089 0.000 0.745 81 R CB -1.760 28.634 30.300 0.157 0.000 1.185 81 R HN 0.612 nan 8.270 nan 0.000 0.454 82 N N -0.300 118.467 118.700 0.111 0.000 2.308 82 N HA 0.185 4.925 4.740 -0.001 0.000 0.283 82 N C -0.450 175.238 175.510 0.297 0.000 1.105 82 N CA -0.409 52.822 53.050 0.300 0.000 0.840 82 N CB 1.969 40.605 38.487 0.248 0.000 1.633 82 N HN 0.167 nan 8.380 nan 0.000 0.476 83 T N -1.004 113.818 114.554 0.446 0.000 2.909 83 T HA 0.771 5.120 4.350 -0.001 0.000 0.286 83 T C -0.189 174.772 174.700 0.435 0.000 1.002 83 T CA -0.533 61.800 62.100 0.388 0.000 1.074 83 T CB 0.237 69.303 68.868 0.329 0.000 0.984 83 T HN 0.359 nan 8.240 nan 0.000 0.495 84 F N -0.278 119.857 119.950 0.308 0.000 2.578 84 F HA 0.747 5.273 4.527 -0.001 0.000 0.311 84 F C 0.419 176.424 175.800 0.342 0.000 1.094 84 F CA -0.909 57.261 58.000 0.283 0.000 0.923 84 F CB 1.137 40.280 39.000 0.238 0.000 1.230 84 F HN 1.044 nan 8.300 nan 0.000 0.450 85 A N 1.328 124.371 122.820 0.372 0.000 2.945 85 A HA -0.242 4.078 4.320 -0.001 0.000 0.251 85 A C 1.531 179.193 177.584 0.131 0.000 1.355 85 A CA 1.264 53.463 52.037 0.271 0.000 0.905 85 A CB -2.322 16.867 19.000 0.314 0.000 1.104 85 A HN 1.052 nan 8.150 nan 0.000 0.733 86 E N -0.236 120.024 120.200 0.100 0.000 2.371 86 E HA 0.205 4.555 4.350 -0.001 0.000 0.194 86 E C 1.615 178.172 176.600 -0.072 0.000 1.012 86 E CA 1.114 57.451 56.400 -0.105 0.000 0.860 86 E CB -0.917 28.675 29.700 -0.180 0.000 0.811 86 E HN 1.356 nan 8.360 nan 0.000 0.502 87 A N 1.277 124.168 122.820 0.119 0.000 2.067 87 A HA -0.005 4.314 4.320 -0.001 0.000 0.219 87 A C 2.165 179.825 177.584 0.126 0.000 1.158 87 A CA 1.017 53.189 52.037 0.224 0.000 0.661 87 A CB -0.397 18.695 19.000 0.154 0.000 0.801 87 A HN 0.119 nan 8.150 nan 0.000 0.452 88 M N -1.009 118.605 119.600 0.024 0.000 2.296 88 M HA -0.057 4.422 4.480 -0.001 0.000 0.265 88 M C 2.156 178.366 176.300 -0.150 0.000 1.064 88 M CA 1.261 56.530 55.300 -0.052 0.000 1.109 88 M CB -1.045 31.510 32.600 -0.074 0.000 1.396 88 M HN 0.700 nan 8.290 nan 0.000 0.430 89 M N -0.297 119.150 119.600 -0.255 0.000 2.099 89 M HA -0.210 4.270 4.480 -0.001 0.000 0.262 89 M C 1.895 177.969 176.300 -0.377 0.000 1.067 89 M CA 1.924 56.974 55.300 -0.416 0.000 1.124 89 M CB -0.213 31.924 32.600 -0.772 0.000 1.353 89 M HN 0.079 nan 8.290 nan 0.000 0.410 90 F N 0.587 120.445 119.950 -0.154 0.000 2.113 90 F HA -0.064 4.462 4.527 -0.001 0.000 0.297 90 F C 1.339 177.090 175.800 -0.081 0.000 1.103 90 F CA 0.705 58.641 58.000 -0.107 0.000 1.248 90 F CB -0.435 38.503 39.000 -0.103 0.000 0.999 90 F HN 0.071 nan 8.300 nan 0.000 0.475 91 M N 1.640 121.304 119.600 0.107 0.000 3.254 91 M HA 0.017 4.496 4.480 -0.001 0.000 0.257 91 M C -0.633 175.652 176.300 -0.025 0.000 1.490 91 M CA -0.131 55.192 55.300 0.037 0.000 1.620 91 M CB -0.678 31.941 32.600 0.032 0.000 1.157 91 M HN -0.104 nan 8.290 nan 0.000 0.541 92 D N 3.277 123.659 120.400 -0.030 0.000 3.725 92 D HA -0.077 4.563 4.640 -0.001 0.000 0.268 92 D C 0.293 176.548 176.300 -0.076 0.000 1.464 92 D CA 0.855 54.817 54.000 -0.064 0.000 1.462 92 D CB -0.084 40.691 40.800 -0.041 0.000 1.234 92 D HN 0.493 nan 8.370 nan 0.000 0.636 93 T N -0.705 113.780 114.554 -0.115 0.000 2.807 93 T HA 0.470 4.820 4.350 -0.001 0.000 0.279 93 T C -1.356 173.231 174.700 -0.188 0.000 0.993 93 T CA -1.585 60.444 62.100 -0.118 0.000 0.970 93 T CB 2.535 71.344 68.868 -0.098 0.000 0.950 93 T HN -0.106 nan 8.240 nan 0.000 0.441 94 P HA 0.028 nan 4.420 nan 0.000 0.217 94 P C -0.200 176.976 177.300 -0.207 0.000 1.151 94 P CA 0.765 63.765 63.100 -0.166 0.000 0.828 94 P CB 0.137 31.796 31.700 -0.069 0.000 0.788 95 N N -1.730 116.874 118.700 -0.160 0.000 2.405 95 N HA 0.259 4.998 4.740 -0.001 0.000 0.285 95 N C -0.663 174.754 175.510 -0.154 0.000 1.262 95 N CA -0.824 52.143 53.050 -0.138 0.000 0.773 95 N CB 0.300 38.794 38.487 0.011 0.000 1.490 95 N HN -0.123 nan 8.380 nan 0.000 0.486 96 Y N -0.219 120.092 120.300 0.018 0.000 2.457 96 Y HA 0.046 4.595 4.550 -0.001 0.000 0.341 96 Y C 1.857 177.803 175.900 0.077 0.000 1.240 96 Y CA -0.225 57.898 58.100 0.038 0.000 1.437 96 Y CB 0.571 39.094 38.460 0.105 0.000 1.328 96 Y HN 0.344 nan 8.280 nan 0.000 0.588 97 V N -1.485 118.583 119.914 0.257 0.000 3.644 97 V HA 0.621 4.740 4.120 -0.001 0.000 0.267 97 V C 0.524 176.728 176.094 0.184 0.000 1.277 97 V CA 0.564 62.968 62.300 0.174 0.000 1.096 97 V CB -0.537 31.361 31.823 0.124 0.000 0.828 97 V HN 0.695 nan 8.190 nan 0.000 0.446 98 A N -0.261 122.711 122.820 0.254 0.000 2.564 98 A HA 0.819 5.139 4.320 -0.001 0.000 0.288 98 A C -0.034 177.630 177.584 0.133 0.000 1.164 98 A CA -0.124 52.011 52.037 0.163 0.000 0.712 98 A CB 1.232 20.313 19.000 0.134 0.000 1.303 98 A HN 0.194 nan 8.150 nan 0.000 0.418 99 T N 0.130 114.584 114.554 -0.166 0.000 2.867 99 T HA 0.753 5.103 4.350 -0.001 0.000 0.286 99 T C 0.009 174.244 174.700 -0.775 0.000 1.022 99 T CA 0.415 62.275 62.100 -0.400 0.000 0.933 99 T CB 1.207 69.796 68.868 -0.465 0.000 1.280 99 T HN 1.917 nan 8.240 nan 0.000 0.566 100 A N 0.794 123.113 122.820 -0.834 0.000 2.532 100 A HA 0.654 4.973 4.320 -0.001 0.000 0.296 100 A C -1.314 176.012 177.584 -0.429 0.000 1.058 100 A CA -0.600 50.905 52.037 -0.886 0.000 0.729 100 A CB 1.428 19.390 19.000 -1.729 0.000 1.285 100 A HN 0.640 nan 8.150 nan 0.000 0.396 101 Q N 1.273 120.865 119.800 -0.346 0.000 2.320 101 Q HA 0.664 5.003 4.340 -0.001 0.000 0.272 101 Q C -1.220 174.603 176.000 -0.295 0.000 1.023 101 Q CA -0.536 55.072 55.803 -0.324 0.000 0.855 101 Q CB 2.191 30.729 28.738 -0.333 0.000 1.367 101 Q HN 1.665 nan 8.270 nan 0.000 0.406 102 A N 2.678 125.319 122.820 -0.298 0.000 2.260 102 A HA 0.457 4.776 4.320 -0.001 0.000 0.308 102 A C 0.814 178.281 177.584 -0.194 0.000 1.254 102 A CA -0.235 51.667 52.037 -0.225 0.000 0.874 102 A CB 0.529 19.419 19.000 -0.183 0.000 1.153 102 A HN 0.805 nan 8.150 nan 0.000 0.527 103 V N 1.912 121.735 119.914 -0.151 0.000 2.871 103 V HA 0.136 4.256 4.120 -0.001 0.000 0.256 103 V C 0.731 176.766 176.094 -0.099 0.000 1.082 103 V CA 1.308 63.535 62.300 -0.121 0.000 1.105 103 V CB -1.570 30.197 31.823 -0.094 0.000 0.713 103 V HN 1.105 nan 8.190 nan 0.000 0.473 104 V N -4.898 114.961 119.914 -0.092 0.000 2.876 104 V HA 0.699 4.818 4.120 -0.001 0.000 0.312 104 V C -3.075 172.980 176.094 -0.064 0.000 1.085 104 V CA -3.010 59.249 62.300 -0.068 0.000 0.945 104 V CB 1.274 33.066 31.823 -0.051 0.000 1.017 104 V HN 0.065 nan 8.190 nan 0.000 0.428 105 P HA 0.171 nan 4.420 nan 0.000 0.255 105 P C -0.356 176.927 177.300 -0.028 0.000 1.161 105 P CA 1.015 64.091 63.100 -0.039 0.000 0.768 105 P CB 0.160 31.844 31.700 -0.026 0.000 0.746 106 S N 2.243 117.925 115.700 -0.029 0.000 2.569 106 S HA 0.413 4.883 4.470 -0.001 0.000 0.280 106 S C -0.866 173.740 174.600 0.010 0.000 1.111 106 S CA -0.766 57.429 58.200 -0.008 0.000 0.887 106 S CB 1.954 65.140 63.200 -0.023 0.000 1.095 106 S HN 0.395 nan 8.310 nan 0.000 0.476 107 Q N 1.522 121.349 119.800 0.046 0.000 2.256 107 Q HA 0.690 5.029 4.340 -0.001 0.000 0.257 107 Q C -1.839 174.226 176.000 0.110 0.000 0.936 107 Q CA -0.641 55.197 55.803 0.058 0.000 0.903 107 Q CB 0.660 29.457 28.738 0.099 0.000 1.263 107 Q HN 0.493 nan 8.270 nan 0.000 0.440 108 L N 2.584 123.855 121.223 0.080 0.000 2.350 108 L HA 0.569 4.909 4.340 -0.001 0.000 0.260 108 L C -1.181 175.753 176.870 0.106 0.000 1.015 108 L CA -0.352 54.605 54.840 0.197 0.000 0.821 108 L CB 1.515 43.710 42.059 0.226 0.000 1.370 108 L HN 0.584 nan 8.230 nan 0.000 0.416 109 F N 0.476 120.512 119.950 0.144 0.000 2.436 109 F HA 0.559 5.085 4.527 -0.001 0.000 0.340 109 F C 0.441 176.163 175.800 -0.130 0.000 1.113 109 F CA -0.475 57.496 58.000 -0.047 0.000 1.022 109 F CB 1.585 40.632 39.000 0.078 0.000 1.128 109 F HN 0.297 nan 8.300 nan 0.000 0.466 110 R N 4.436 124.775 120.500 -0.268 0.000 2.666 110 R HA 0.377 4.716 4.340 -0.001 0.000 0.275 110 R C -1.535 174.431 176.300 -0.558 0.000 1.266 110 R CA -0.312 55.541 56.100 -0.413 0.000 1.401 110 R CB -0.126 30.031 30.300 -0.240 0.000 1.145 110 R HN 0.443 nan 8.270 nan 0.000 0.581 111 F N 1.171 120.771 119.950 -0.582 0.000 2.410 111 F HA 0.201 4.727 4.527 -0.001 0.000 0.348 111 F C 1.113 176.638 175.800 -0.459 0.000 1.106 111 F CA 0.007 57.688 58.000 -0.531 0.000 1.163 111 F CB 1.696 40.245 39.000 -0.751 0.000 1.129 111 F HN 0.281 nan 8.300 nan 0.000 0.516 112 S N 2.485 118.188 115.700 0.005 0.000 2.564 112 S HA 0.072 4.541 4.470 -0.001 0.000 0.278 112 S C 1.188 175.907 174.600 0.198 0.000 1.333 112 S CA -0.711 57.523 58.200 0.056 0.000 1.048 112 S CB 0.362 63.599 63.200 0.061 0.000 0.900 112 S HN 0.624 nan 8.310 nan 0.000 0.505 113 N N 3.992 122.785 118.700 0.154 0.000 2.270 113 N HA -0.009 4.731 4.740 -0.001 0.000 0.181 113 N C 1.335 176.901 175.510 0.094 0.000 1.016 113 N CA 1.102 54.230 53.050 0.130 0.000 0.870 113 N CB -0.124 38.354 38.487 -0.015 0.000 0.979 113 N HN 0.626 nan 8.380 nan 0.000 0.431 114 K N 0.523 120.976 120.400 0.088 0.000 2.217 114 K HA 0.116 4.435 4.320 -0.001 0.000 0.202 114 K C 1.797 178.450 176.600 0.087 0.000 1.051 114 K CA 0.858 57.188 56.287 0.071 0.000 0.952 114 K CB 0.044 32.587 32.500 0.072 0.000 0.736 114 K HN 0.111 nan 8.250 nan 0.000 0.453 115 A N 0.014 122.912 122.820 0.130 0.000 2.016 115 A HA -0.120 4.200 4.320 -0.001 0.000 0.217 115 A C 1.827 179.498 177.584 0.145 0.000 1.162 115 A CA 0.836 52.953 52.037 0.133 0.000 0.662 115 A CB -0.333 18.766 19.000 0.165 0.000 0.812 115 A HN 0.348 nan 8.150 nan 0.000 0.450 116 Y N -0.147 120.193 120.300 0.066 0.000 2.347 116 Y HA 0.127 4.676 4.550 -0.001 0.000 0.294 116 Y C 1.900 177.762 175.900 -0.064 0.000 1.117 116 Y CA 0.984 59.086 58.100 0.004 0.000 1.184 116 Y CB 0.036 38.479 38.460 -0.030 0.000 1.047 116 Y HN 0.182 nan 8.280 nan 0.000 0.546 117 L N -0.204 121.087 121.223 0.113 0.000 2.083 117 L HA -0.223 4.117 4.340 -0.001 0.000 0.209 117 L C 2.310 179.181 176.870 0.002 0.000 1.083 117 L CA 1.355 56.218 54.840 0.038 0.000 0.752 117 L CB -0.448 41.615 42.059 0.007 0.000 0.899 117 L HN 0.135 nan 8.230 nan 0.000 0.433 118 R N -0.194 120.305 120.500 -0.001 0.000 2.152 118 R HA -0.167 4.173 4.340 -0.001 0.000 0.232 118 R C 2.087 178.361 176.300 -0.044 0.000 1.117 118 R CA 1.063 57.155 56.100 -0.013 0.000 0.981 118 R CB -0.214 30.087 30.300 0.000 0.000 0.870 118 R HN 0.525 nan 8.270 nan 0.000 0.451 119 Q N -0.031 119.711 119.800 -0.097 0.000 2.432 119 Q HA 0.048 4.388 4.340 -0.001 0.000 0.205 119 Q C 1.729 177.648 176.000 -0.135 0.000 0.945 119 Q CA 0.557 56.271 55.803 -0.148 0.000 0.924 119 Q CB 0.361 28.936 28.738 -0.273 0.000 1.016 119 Q HN 0.358 nan 8.270 nan 0.000 0.503 120 L N -0.157 121.010 121.223 -0.093 0.000 2.357 120 L HA 0.056 4.395 4.340 -0.001 0.000 0.211 120 L C 0.835 177.699 176.870 -0.009 0.000 1.075 120 L CA 0.131 54.951 54.840 -0.033 0.000 0.830 120 L CB 0.167 42.250 42.059 0.040 0.000 0.996 120 L HN 0.165 nan 8.230 nan 0.000 0.467 121 Q N 0.632 120.427 119.800 -0.009 0.000 2.395 121 Q HA -0.067 4.272 4.340 -0.001 0.000 0.271 121 Q C 0.062 176.057 176.000 -0.008 0.000 1.026 121 Q CA 0.337 56.139 55.803 -0.002 0.000 0.900 121 Q CB 0.759 29.497 28.738 -0.002 0.000 1.266 121 Q HN 0.169 nan 8.270 nan 0.000 0.430 122 D N -0.358 120.040 120.400 -0.004 0.000 3.958 122 D HA -0.257 4.382 4.640 -0.001 0.000 0.210 122 D C 0.175 176.470 176.300 -0.007 0.000 1.329 122 D CA 1.892 55.889 54.000 -0.005 0.000 2.355 122 D CB -1.125 39.671 40.800 -0.007 0.000 1.233 122 D HN 0.692 nan 8.370 nan 0.000 0.407 123 N N 1.030 119.722 118.700 -0.012 0.000 2.440 123 N HA 0.054 4.793 4.740 -0.001 0.000 0.265 123 N C 0.705 176.209 175.510 -0.010 0.000 1.239 123 N CA 1.619 54.661 53.050 -0.015 0.000 0.909 123 N CB 1.380 39.852 38.487 -0.025 0.000 1.066 123 N HN 0.401 nan 8.380 nan 0.000 0.474 124 T N 3.290 117.839 114.554 -0.008 0.000 3.033 124 T HA 0.241 4.590 4.350 -0.001 0.000 0.248 124 T C -1.226 173.470 174.700 -0.007 0.000 1.040 124 T CA 0.232 62.328 62.100 -0.006 0.000 1.133 124 T CB -0.343 68.522 68.868 -0.006 0.000 0.895 124 T HN 0.427 nan 8.240 nan 0.000 0.465 125 P HA 0.013 nan 4.420 nan 0.000 0.217 125 P C 1.569 178.864 177.300 -0.009 0.000 1.150 125 P CA 0.511 63.605 63.100 -0.009 0.000 0.832 125 P CB -0.164 31.530 31.700 -0.010 0.000 0.787 126 L N -0.141 121.074 121.223 -0.014 0.000 2.083 126 L HA -0.083 4.257 4.340 -0.001 0.000 0.209 126 L C 2.206 179.074 176.870 -0.003 0.000 1.083 126 L CA 2.006 56.835 54.840 -0.018 0.000 0.752 126 L CB -1.530 40.505 42.059 -0.041 0.000 0.899 126 L HN -0.112 nan 8.230 nan 0.000 0.433 127 A N -0.693 122.130 122.820 0.005 0.000 1.898 127 A HA -0.120 4.199 4.320 -0.001 0.000 0.216 127 A C 2.233 179.821 177.584 0.006 0.000 1.181 127 A CA 1.798 53.848 52.037 0.022 0.000 0.620 127 A CB -0.787 18.227 19.000 0.023 0.000 0.819 127 A HN 0.492 nan 8.150 nan 0.000 0.442 128 L N -0.866 120.356 121.223 -0.003 0.000 2.093 128 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 128 L C 3.054 179.920 176.870 -0.008 0.000 1.085 128 L CA 0.863 55.697 54.840 -0.010 0.000 0.755 128 L CB -0.543 41.509 42.059 -0.011 0.000 0.904 128 L HN 0.429 nan 8.230 nan 0.000 0.435 129 A N 0.336 123.155 122.820 -0.002 0.000 1.902 129 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 129 A C 2.254 179.845 177.584 0.011 0.000 1.181 129 A CA 1.382 53.420 52.037 0.002 0.000 0.623 129 A CB -0.669 18.333 19.000 0.003 0.000 0.818 129 A HN 0.342 nan 8.150 nan 0.000 0.443 130 L N -0.627 120.608 121.223 0.021 0.000 2.083 130 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 130 L C 2.452 179.331 176.870 0.015 0.000 1.083 130 L CA 0.951 55.816 54.840 0.042 0.000 0.752 130 L CB -0.417 41.686 42.059 0.074 0.000 0.899 130 L HN 0.378 nan 8.230 nan 0.000 0.433 131 L N -0.927 120.288 121.223 -0.014 0.000 2.141 131 L HA -0.142 4.198 4.340 -0.001 0.000 0.209 131 L C 2.824 179.673 176.870 -0.034 0.000 1.094 131 L CA 0.824 55.639 54.840 -0.041 0.000 0.763 131 L CB -0.719 41.311 42.059 -0.048 0.000 0.908 131 L HN 0.231 nan 8.230 nan 0.000 0.437 132 A N 0.529 123.336 122.820 -0.021 0.000 1.858 132 A HA -0.211 4.109 4.320 -0.001 0.000 0.216 132 A C 2.306 179.876 177.584 -0.023 0.000 1.190 132 A CA 1.626 53.650 52.037 -0.021 0.000 0.617 132 A CB -0.336 18.655 19.000 -0.015 0.000 0.827 132 A HN 0.292 nan 8.150 nan 0.000 0.443 133 K N -1.016 119.379 120.400 -0.009 0.000 2.288 133 K HA -0.004 4.316 4.320 -0.001 0.000 0.201 133 K C 1.715 178.278 176.600 -0.062 0.000 1.048 133 K CA 0.911 57.195 56.287 -0.005 0.000 0.956 133 K CB -0.174 32.353 32.500 0.045 0.000 0.746 133 K HN 0.387 nan 8.250 nan 0.000 0.461 134 L N 0.749 121.918 121.223 -0.090 0.000 2.209 134 L HA -0.076 4.263 4.340 -0.001 0.000 0.207 134 L C 2.155 178.943 176.870 -0.137 0.000 1.094 134 L CA 1.501 56.219 54.840 -0.203 0.000 0.790 134 L CB -0.298 41.664 42.059 -0.161 0.000 0.932 134 L HN 0.087 nan 8.230 nan 0.000 0.447 135 S N -1.948 113.714 115.700 -0.063 0.000 2.387 135 S HA -0.165 4.305 4.470 -0.001 0.000 0.226 135 S C 1.981 176.617 174.600 0.060 0.000 1.026 135 S CA 1.190 59.393 58.200 0.004 0.000 0.972 135 S CB -1.405 61.803 63.200 0.014 0.000 0.814 135 S HN 0.615 nan 8.310 nan 0.000 0.477 136 T N 0.523 115.077 114.554 -0.001 0.000 2.833 136 T HA 0.009 4.358 4.350 -0.001 0.000 0.269 136 T C 1.916 176.629 174.700 0.023 0.000 1.054 136 T CA 0.858 62.956 62.100 -0.004 0.000 1.135 136 T CB -0.446 68.402 68.868 -0.033 0.000 0.869 136 T HN 0.381 nan 8.240 nan 0.000 0.466 137 R N 0.475 120.959 120.500 -0.028 0.000 2.115 137 R HA 0.215 4.554 4.340 -0.001 0.000 0.226 137 R C 2.518 178.803 176.300 -0.024 0.000 1.100 137 R CA 0.911 56.984 56.100 -0.046 0.000 0.980 137 R CB -0.534 29.678 30.300 -0.146 0.000 0.875 137 R HN 0.397 nan 8.270 nan 0.000 0.445 138 L N -0.479 120.730 121.223 -0.023 0.000 2.046 138 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 138 L C 2.394 179.248 176.870 -0.027 0.000 1.077 138 L CA 1.268 56.087 54.840 -0.035 0.000 0.747 138 L CB -0.554 41.474 42.059 -0.052 0.000 0.896 138 L HN 0.312 nan 8.230 nan 0.000 0.432 139 H N -0.176 118.871 119.070 -0.038 0.000 2.387 139 H HA -0.146 4.410 4.556 -0.001 0.000 0.299 139 H C 2.210 177.529 175.328 -0.016 0.000 1.090 139 H CA 1.473 57.506 56.048 -0.024 0.000 1.332 139 H CB 0.187 29.935 29.762 -0.023 0.000 1.386 139 H HN 0.513 nan 8.280 nan 0.000 0.516 140 Q N -0.049 119.810 119.800 0.099 0.000 2.230 140 Q HA -0.069 4.271 4.340 -0.001 0.000 0.202 140 Q C 2.273 178.291 176.000 0.030 0.000 0.963 140 Q CA 0.524 56.359 55.803 0.054 0.000 0.866 140 Q CB 0.309 29.070 28.738 0.039 0.000 0.931 140 Q HN 0.230 nan 8.270 nan 0.000 0.452 141 R N 0.307 120.815 120.500 0.014 0.000 2.080 141 R HA 0.080 4.419 4.340 -0.001 0.000 0.222 141 R C 2.104 178.401 176.300 -0.005 0.000 1.107 141 R CA 0.698 56.801 56.100 0.005 0.000 0.980 141 R CB -0.317 29.981 30.300 -0.003 0.000 0.879 141 R HN 0.304 nan 8.270 nan 0.000 0.439 142 I N 1.179 121.732 120.570 -0.029 0.000 2.252 142 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 142 I C 1.983 178.087 176.117 -0.022 0.000 1.102 142 I CA 1.382 62.655 61.300 -0.045 0.000 1.385 142 I CB -0.268 37.668 38.000 -0.107 0.000 1.064 142 I HN 0.067 nan 8.210 nan 0.000 0.414 143 D N 0.961 121.357 120.400 -0.005 0.000 2.218 143 D HA -0.196 4.443 4.640 -0.001 0.000 0.204 143 D C 1.991 178.301 176.300 0.017 0.000 0.976 143 D CA 1.312 55.320 54.000 0.013 0.000 0.853 143 D CB 0.103 40.923 40.800 0.033 0.000 0.939 143 D HN 0.361 nan 8.370 nan 0.000 0.481 144 E N -0.631 119.579 120.200 0.018 0.000 2.158 144 E HA -0.035 4.314 4.350 -0.001 0.000 0.191 144 E C 2.244 178.857 176.600 0.022 0.000 0.982 144 E CA 0.364 56.778 56.400 0.023 0.000 0.823 144 E CB 0.161 29.877 29.700 0.026 0.000 0.766 144 E HN 0.409 nan 8.360 nan 0.000 0.468 145 I N 1.313 121.892 120.570 0.014 0.000 2.353 145 I HA -0.203 3.966 4.170 -0.001 0.000 0.248 145 I C 1.988 178.114 176.117 0.015 0.000 1.119 145 I CA 1.039 62.348 61.300 0.014 0.000 1.417 145 I CB -0.173 37.830 38.000 0.005 0.000 1.078 145 I HN 0.030 nan 8.210 nan 0.000 0.421 146 E N 0.398 120.604 120.200 0.010 0.000 2.265 146 E HA -0.189 4.160 4.350 -0.001 0.000 0.196 146 E C 2.103 178.714 176.600 0.018 0.000 0.996 146 E CA 1.827 58.233 56.400 0.011 0.000 0.832 146 E CB -0.093 29.611 29.700 0.006 0.000 0.756 146 E HN 0.651 nan 8.360 nan 0.000 0.491 147 T N -1.346 113.222 114.554 0.023 0.000 2.983 147 T HA 0.066 4.415 4.350 -0.001 0.000 0.250 147 T C 2.039 176.763 174.700 0.041 0.000 1.037 147 T CA -0.032 62.086 62.100 0.030 0.000 1.142 147 T CB -0.306 68.581 68.868 0.032 0.000 0.876 147 T HN 0.009 nan 8.240 nan 0.000 0.455 148 L N 2.296 123.545 121.223 0.044 0.000 2.027 148 L HA -0.045 4.294 4.340 -0.001 0.000 0.206 148 L C 3.250 180.154 176.870 0.057 0.000 1.074 148 L CA 1.626 56.500 54.840 0.057 0.000 0.745 148 L CB -0.764 41.324 42.059 0.048 0.000 0.898 148 L HN 0.478 nan 8.230 nan 0.000 0.433 149 S N 0.018 115.743 115.700 0.041 0.000 2.399 149 S HA -0.201 4.268 4.470 -0.001 0.000 0.231 149 S C 1.900 176.523 174.600 0.039 0.000 1.022 149 S CA 1.068 59.291 58.200 0.038 0.000 0.983 149 S CB -0.604 62.612 63.200 0.026 0.000 0.803 149 S HN 0.325 nan 8.310 nan 0.000 0.480 150 L N 1.053 122.296 121.223 0.033 0.000 2.131 150 L HA 0.191 4.531 4.340 -0.001 0.000 0.206 150 L C 2.378 179.255 176.870 0.013 0.000 1.087 150 L CA 1.513 56.366 54.840 0.022 0.000 0.767 150 L CB -0.357 41.710 42.059 0.014 0.000 0.917 150 L HN 0.136 nan 8.230 nan 0.000 0.441 151 K N -0.469 119.951 120.400 0.035 0.000 2.097 151 K HA -0.098 4.221 4.320 -0.001 0.000 0.205 151 K C 1.758 178.455 176.600 0.161 0.000 1.050 151 K CA 1.326 57.637 56.287 0.041 0.000 0.938 151 K CB -0.187 32.406 32.500 0.156 0.000 0.718 151 K HN 0.339 nan 8.250 nan 0.000 0.442 152 N N 0.652 119.446 118.700 0.157 0.000 2.381 152 N HA -0.111 4.628 4.740 -0.001 0.000 0.182 152 N C 1.445 177.020 175.510 0.109 0.000 1.025 152 N CA 1.092 54.234 53.050 0.154 0.000 0.888 152 N CB -0.018 38.524 38.487 0.091 0.000 0.965 152 N HN 0.193 nan 8.380 nan 0.000 0.438 153 A N 0.282 123.143 122.820 0.069 0.000 1.911 153 A HA -0.032 4.287 4.320 -0.001 0.000 0.212 153 A C 2.338 179.950 177.584 0.047 0.000 1.189 153 A CA 1.569 53.641 52.037 0.058 0.000 0.639 153 A CB -0.879 18.152 19.000 0.051 0.000 0.839 153 A HN 0.420 nan 8.150 nan 0.000 0.449 154 T N -2.095 112.449 114.554 -0.018 0.000 2.777 154 T HA -0.205 4.144 4.350 -0.001 0.000 0.266 154 T C 1.661 176.304 174.700 -0.095 0.000 1.040 154 T CA 1.830 63.884 62.100 -0.077 0.000 1.141 154 T CB -0.770 67.995 68.868 -0.171 0.000 0.868 154 T HN 0.623 nan 8.240 nan 0.000 0.444 155 H N 0.700 119.764 119.070 -0.010 0.000 2.421 155 H HA 0.163 4.719 4.556 -0.001 0.000 0.298 155 H C 2.751 178.021 175.328 -0.096 0.000 1.087 155 H CA 1.219 57.201 56.048 -0.110 0.000 1.330 155 H CB -0.008 29.689 29.762 -0.107 0.000 1.388 155 H HN 0.273 nan 8.280 nan 0.000 0.526 156 R N -0.034 120.525 120.500 0.098 0.000 2.090 156 R HA -0.063 4.276 4.340 -0.001 0.000 0.228 156 R C 2.115 178.516 176.300 0.169 0.000 1.110 156 R CA 0.983 57.141 56.100 0.098 0.000 0.973 156 R CB -0.004 30.348 30.300 0.087 0.000 0.869 156 R HN 0.174 nan 8.270 nan 0.000 0.440 157 V N 0.445 120.472 119.914 0.188 0.000 2.427 157 V HA -0.159 3.960 4.120 -0.001 0.000 0.248 157 V C 2.085 178.343 176.094 0.274 0.000 1.051 157 V CA 1.354 63.862 62.300 0.346 0.000 1.048 157 V CB -0.115 31.859 31.823 0.252 0.000 0.666 157 V HN 0.109 nan 8.190 nan 0.000 0.456 158 V N -0.173 119.788 119.914 0.080 0.000 3.306 158 V HA -0.048 4.072 4.120 -0.001 0.000 0.264 158 V C 2.354 178.408 176.094 -0.066 0.000 1.149 158 V CA 1.411 63.697 62.300 -0.022 0.000 1.143 158 V CB -0.679 31.099 31.823 -0.074 0.000 0.767 158 V HN 0.472 nan 8.190 nan 0.000 0.476 159 R N 0.092 120.587 120.500 -0.009 0.000 2.112 159 R HA -0.097 4.243 4.340 -0.001 0.000 0.216 159 R C 2.433 178.752 176.300 0.032 0.000 1.080 159 R CA 1.340 57.431 56.100 -0.016 0.000 0.996 159 R CB -0.211 30.089 30.300 0.000 0.000 0.902 159 R HN 0.668 nan 8.270 nan 0.000 0.449 160 Y N -0.186 120.108 120.300 -0.009 0.000 2.509 160 Y HA 0.074 4.623 4.550 -0.001 0.000 0.293 160 Y C 1.374 177.267 175.900 -0.011 0.000 1.133 160 Y CA 0.625 58.716 58.100 -0.016 0.000 1.283 160 Y CB -0.240 38.210 38.460 -0.015 0.000 1.001 160 Y HN -0.030 nan 8.280 nan 0.000 0.555 161 L N -0.069 120.735 121.223 -0.699 0.000 2.179 161 L HA -0.062 4.277 4.340 -0.001 0.000 0.208 161 L C 2.218 178.931 176.870 -0.262 0.000 1.096 161 L CA 0.661 55.127 54.840 -0.624 0.000 0.779 161 L CB -0.303 41.478 42.059 -0.465 0.000 0.922 161 L HN 0.310 nan 8.230 nan 0.000 0.443 162 L N -0.564 120.566 121.223 -0.155 0.000 2.131 162 L HA -0.112 4.228 4.340 -0.001 0.000 0.206 162 L C 2.797 179.639 176.870 -0.048 0.000 1.087 162 L CA 1.580 56.379 54.840 -0.068 0.000 0.767 162 L CB -0.827 41.215 42.059 -0.028 0.000 0.917 162 L HN 0.400 nan 8.230 nan 0.000 0.441 163 T N -1.964 112.562 114.554 -0.047 0.000 2.904 163 T HA -0.154 4.196 4.350 -0.001 0.000 0.267 163 T C 1.782 176.467 174.700 -0.026 0.000 1.059 163 T CA 0.712 62.802 62.100 -0.016 0.000 1.137 163 T CB -0.310 68.563 68.868 0.010 0.000 0.879 163 T HN 0.122 nan 8.240 nan 0.000 0.467 164 L N 1.213 122.398 121.223 -0.063 0.000 2.179 164 L HA 0.501 4.840 4.340 -0.001 0.000 0.208 164 L C 1.122 177.961 176.870 -0.052 0.000 1.096 164 L CA 0.843 55.649 54.840 -0.056 0.000 0.779 164 L CB -0.388 41.621 42.059 -0.085 0.000 0.922 164 L HN 0.428 nan 8.230 nan 0.000 0.443 165 A N -1.007 121.773 122.820 -0.066 0.000 2.545 165 A HA 0.815 5.135 4.320 -0.001 0.000 0.300 165 A C -0.157 177.411 177.584 -0.027 0.000 1.252 165 A CA 0.009 52.018 52.037 -0.047 0.000 0.753 165 A CB 0.327 19.292 19.000 -0.059 0.000 1.144 165 A HN 0.326 nan 8.150 nan 0.000 0.457 166 A N 0.997 123.815 122.820 -0.004 0.000 3.978 166 A HA 0.643 4.963 4.320 -0.001 0.000 0.159 166 A C 0.222 177.837 177.584 0.052 0.000 0.922 166 A CA -0.365 51.691 52.037 0.031 0.000 0.937 166 A CB 0.087 19.114 19.000 0.045 0.000 1.509 166 A HN 0.818 nan 8.150 nan 0.000 0.739 167 H N 0.962 120.030 119.070 -0.004 0.000 3.392 167 H HA 0.470 5.025 4.556 -0.001 0.000 0.253 167 H C -0.093 175.233 175.328 -0.003 0.000 1.682 167 H CA 0.696 56.742 56.048 -0.002 0.000 1.535 167 H CB -0.852 28.911 29.762 0.001 0.000 1.823 167 H HN 0.686 nan 8.280 nan 0.000 0.576 168 A N 4.921 127.646 122.820 -0.158 0.000 2.437 168 A HA 0.486 4.806 4.320 -0.001 0.000 0.292 168 A C -2.078 175.410 177.584 -0.159 0.000 1.173 168 A CA -1.206 50.758 52.037 -0.122 0.000 0.785 168 A CB 1.092 20.064 19.000 -0.047 0.000 1.351 168 A HN 0.557 nan 8.150 nan 0.000 0.431 169 P HA 0.256 nan 4.420 nan 0.000 0.231 169 P C 0.487 177.752 177.300 -0.057 0.000 1.833 169 P CA 0.351 63.400 63.100 -0.085 0.000 1.023 169 P CB 0.377 32.042 31.700 -0.058 0.000 1.643 170 G N 0.675 109.441 108.800 -0.057 0.000 2.992 170 G HA2 0.332 4.291 3.960 -0.001 0.000 0.195 170 G HA3 0.332 4.291 3.960 -0.001 0.000 0.195 170 G C -0.511 174.366 174.900 -0.038 0.000 2.032 170 G CA -0.058 45.018 45.100 -0.040 0.000 0.831 170 G HN 0.271 nan 8.290 nan 0.000 0.647 171 E N -0.490 119.689 120.200 -0.035 0.000 2.388 171 E HA 0.094 4.443 4.350 -0.001 0.000 0.282 171 E C 0.108 176.692 176.600 -0.027 0.000 1.026 171 E CA -0.661 55.721 56.400 -0.030 0.000 0.820 171 E CB 1.563 31.249 29.700 -0.023 0.000 1.226 171 E HN 0.347 nan 8.360 nan 0.000 0.432 172 N N 0.318 119.004 118.700 -0.023 0.000 2.171 172 N HA -0.101 4.639 4.740 -0.001 0.000 0.184 172 N C 1.233 176.735 175.510 -0.014 0.000 1.021 172 N CA 1.390 54.430 53.050 -0.018 0.000 0.854 172 N CB -0.467 38.013 38.487 -0.013 0.000 0.994 172 N HN 0.413 nan 8.380 nan 0.000 0.426 173 C N -0.097 119.197 119.300 -0.010 0.000 2.495 173 C HA 0.229 4.688 4.460 -0.001 0.000 0.275 173 C C 1.303 176.285 174.990 -0.013 0.000 1.392 173 C CA -0.590 58.424 59.018 -0.006 0.000 1.766 173 C CB -1.034 26.705 27.740 -0.001 0.000 1.933 173 C HN 0.400 nan 8.230 nan 0.000 0.519 174 R N 1.325 121.814 120.500 -0.017 0.000 2.278 174 R HA 0.465 4.804 4.340 -0.001 0.000 0.322 174 R C -1.273 175.015 176.300 -0.021 0.000 1.058 174 R CA -0.019 56.069 56.100 -0.020 0.000 0.991 174 R CB 0.478 30.767 30.300 -0.018 0.000 1.140 174 R HN 0.133 nan 8.270 nan 0.000 0.518 175 V N 4.059 123.960 119.914 -0.022 0.000 2.498 175 V HA 0.138 4.257 4.120 -0.001 0.000 0.279 175 V C 0.448 176.533 176.094 -0.015 0.000 1.048 175 V CA -0.419 61.867 62.300 -0.023 0.000 0.967 175 V CB 1.412 33.218 31.823 -0.028 0.000 0.988 175 V HN 0.756 nan 8.190 nan 0.000 0.473 176 E N 3.998 124.188 120.200 -0.016 0.000 2.390 176 E HA 0.512 4.861 4.350 -0.001 0.000 0.261 176 E C -0.424 176.176 176.600 -0.001 0.000 1.076 176 E CA -0.245 56.150 56.400 -0.009 0.000 0.905 176 E CB 0.703 30.396 29.700 -0.011 0.000 0.984 176 E HN 0.537 nan 8.360 nan 0.000 0.427 177 I N 1.499 122.072 120.570 0.005 0.000 8.455 177 I HA -0.196 3.973 4.170 -0.001 0.000 0.126 177 I C -2.158 173.975 176.117 0.026 0.000 1.855 177 I CA -0.615 60.693 61.300 0.014 0.000 2.041 177 I CB -0.639 37.369 38.000 0.013 0.000 3.831 177 I HN 0.508 nan 8.210 nan 0.000 0.170 178 P HA 0.386 nan 4.420 nan 0.000 0.272 178 P C -0.746 176.589 177.300 0.059 0.000 1.230 178 P CA -0.201 62.922 63.100 0.038 0.000 0.788 178 P CB 1.359 33.076 31.700 0.029 0.000 0.949 179 V N 0.876 120.839 119.914 0.082 0.000 2.760 179 V HA 0.611 4.731 4.120 -0.001 0.000 0.309 179 V C 0.298 176.459 176.094 0.112 0.000 1.077 179 V CA -0.595 61.773 62.300 0.113 0.000 0.910 179 V CB 1.726 33.677 31.823 0.213 0.000 1.008 179 V HN 0.900 nan 8.190 nan 0.000 0.424 180 A N 3.947 126.812 122.820 0.075 0.000 2.452 180 A HA 0.712 5.032 4.320 -0.001 0.000 0.285 180 A C 0.637 178.277 177.584 0.092 0.000 1.209 180 A CA -0.439 51.643 52.037 0.074 0.000 0.940 180 A CB 0.987 20.004 19.000 0.028 0.000 1.440 180 A HN 0.787 nan 8.150 nan 0.000 0.480 181 K N -0.867 119.588 120.400 0.092 0.000 2.352 181 K HA 0.080 4.399 4.320 -0.001 0.000 0.194 181 K C 1.429 177.978 176.600 -0.085 0.000 1.038 181 K CA 0.646 57.014 56.287 0.135 0.000 1.023 181 K CB 0.296 32.914 32.500 0.196 0.000 0.840 181 K HN 0.640 nan 8.250 nan 0.000 0.519 182 Q N -0.065 119.679 119.800 -0.094 0.000 2.378 182 Q HA 0.177 4.516 4.340 -0.001 0.000 0.229 182 Q C 1.778 177.683 176.000 -0.159 0.000 0.882 182 Q CA 0.013 55.746 55.803 -0.118 0.000 0.936 182 Q CB 0.509 29.212 28.738 -0.059 0.000 1.092 182 Q HN 0.169 nan 8.270 nan 0.000 0.535 183 L N 0.038 121.176 121.223 -0.141 0.000 2.005 183 L HA -0.144 4.195 4.340 -0.001 0.000 0.207 183 L C 2.169 178.987 176.870 -0.086 0.000 1.072 183 L CA 1.005 55.795 54.840 -0.083 0.000 0.744 183 L CB -0.312 41.743 42.059 -0.007 0.000 0.895 183 L HN 0.065 nan 8.230 nan 0.000 0.433 184 V N -0.015 119.709 119.914 -0.316 0.000 2.626 184 V HA -0.222 3.898 4.120 -0.001 0.000 0.252 184 V C 2.684 178.482 176.094 -0.492 0.000 1.067 184 V CA 1.420 63.414 62.300 -0.511 0.000 1.081 184 V CB -0.991 30.163 31.823 -1.115 0.000 0.686 184 V HN 0.468 nan 8.190 nan 0.000 0.468 185 A N 0.746 123.254 122.820 -0.520 0.000 2.024 185 A HA -0.099 4.220 4.320 -0.001 0.000 0.220 185 A C 2.280 179.742 177.584 -0.204 0.000 1.164 185 A CA 1.926 53.766 52.037 -0.328 0.000 0.643 185 A CB -0.780 18.075 19.000 -0.241 0.000 0.806 185 A HN 0.561 nan 8.150 nan 0.000 0.451 186 G N -3.024 105.649 108.800 -0.212 0.000 2.744 186 G HA2 0.030 3.989 3.960 -0.001 0.000 0.211 186 G HA3 0.030 3.989 3.960 -0.001 0.000 0.211 186 G C 1.329 176.085 174.900 -0.240 0.000 1.146 186 G CA 0.404 45.377 45.100 -0.211 0.000 0.787 186 G HN 0.641 nan 8.290 nan 0.000 0.534 187 H N 0.017 118.980 119.070 -0.178 0.000 2.470 187 H HA 0.198 4.753 4.556 -0.001 0.000 0.289 187 H C 1.906 177.166 175.328 -0.113 0.000 1.033 187 H CA 0.778 56.740 56.048 -0.143 0.000 1.331 187 H CB 0.519 30.170 29.762 -0.185 0.000 1.414 187 H HN 0.307 nan 8.280 nan 0.000 0.545 188 L N 0.192 121.397 121.223 -0.029 0.000 2.817 188 L HA 0.066 4.406 4.340 -0.001 0.000 0.248 188 L C 0.675 177.529 176.870 -0.026 0.000 1.133 188 L CA 0.290 55.119 54.840 -0.018 0.000 0.935 188 L CB 0.449 42.496 42.059 -0.020 0.000 1.266 188 L HN 0.065 nan 8.230 nan 0.000 0.535 189 S N 0.329 115.997 115.700 -0.054 0.000 3.711 189 S HA -0.185 4.284 4.470 -0.001 0.000 0.374 189 S C -0.191 174.391 174.600 -0.029 0.000 0.969 189 S CA 0.566 58.738 58.200 -0.047 0.000 1.198 189 S CB -2.878 60.302 63.200 -0.032 0.000 0.903 189 S HN 0.383 nan 8.310 nan 0.000 0.493 190 I N -0.203 120.347 120.570 -0.034 0.000 2.957 190 I HA 0.429 4.598 4.170 -0.001 0.000 0.310 190 I C 0.763 176.876 176.117 -0.006 0.000 1.063 190 I CA -1.395 59.902 61.300 -0.004 0.000 1.033 190 I CB 1.203 39.219 38.000 0.026 0.000 1.230 190 I HN 0.223 nan 8.210 nan 0.000 0.447 191 Q N 3.893 123.703 119.800 0.015 0.000 2.315 191 Q HA 0.063 4.403 4.340 -0.001 0.000 0.289 191 Q C -1.538 174.486 176.000 0.040 0.000 1.044 191 Q CA -1.172 54.642 55.803 0.019 0.000 0.920 191 Q CB 0.614 29.366 28.738 0.023 0.000 1.214 191 Q HN 0.359 nan 8.270 nan 0.000 0.392 192 P HA -0.143 nan 4.420 nan 0.000 0.223 192 P C 0.085 177.445 177.300 0.100 0.000 1.151 192 P CA 1.217 64.348 63.100 0.052 0.000 0.787 192 P CB 0.364 32.074 31.700 0.017 0.000 0.788 193 E N -0.294 119.946 120.200 0.067 0.000 2.230 193 E HA -0.061 4.288 4.350 -0.001 0.000 0.192 193 E C 1.928 178.565 176.600 0.062 0.000 0.987 193 E CA 1.548 57.981 56.400 0.056 0.000 0.841 193 E CB -0.352 29.365 29.700 0.028 0.000 0.783 193 E HN 0.390 nan 8.360 nan 0.000 0.481 194 T N -0.945 113.656 114.554 0.078 0.000 3.014 194 T HA -0.085 4.264 4.350 -0.001 0.000 0.263 194 T C 1.707 176.471 174.700 0.107 0.000 1.078 194 T CA 0.151 62.295 62.100 0.073 0.000 1.135 194 T CB -0.333 68.574 68.868 0.065 0.000 0.895 194 T HN 0.085 nan 8.240 nan 0.000 0.480 195 F N 2.828 122.780 119.950 0.003 0.000 2.134 195 F HA -0.019 4.508 4.527 -0.001 0.000 0.299 195 F C 2.357 178.176 175.800 0.030 0.000 1.097 195 F CA 1.183 59.188 58.000 0.009 0.000 1.264 195 F CB -0.547 38.446 39.000 -0.012 0.000 1.001 195 F HN 0.133 nan 8.300 nan 0.000 0.479 196 S N 0.131 115.824 115.700 -0.011 0.000 2.428 196 S HA -0.081 4.388 4.470 -0.001 0.000 0.230 196 S C 1.941 176.494 174.600 -0.078 0.000 1.014 196 S CA 0.832 58.978 58.200 -0.090 0.000 0.957 196 S CB -0.235 62.977 63.200 0.020 0.000 0.784 196 S HN 0.404 nan 8.310 nan 0.000 0.499 197 R N 0.589 121.064 120.500 -0.042 0.000 2.093 197 R HA 0.177 4.516 4.340 -0.001 0.000 0.224 197 R C 2.066 178.366 176.300 -0.000 0.000 1.101 197 R CA 0.937 57.028 56.100 -0.016 0.000 0.979 197 R CB -0.358 29.936 30.300 -0.010 0.000 0.877 197 R HN 0.369 nan 8.270 nan 0.000 0.441 198 I N 0.588 121.130 120.570 -0.047 0.000 2.252 198 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 198 I C 2.213 178.282 176.117 -0.079 0.000 1.102 198 I CA 1.058 62.328 61.300 -0.050 0.000 1.385 198 I CB -0.153 37.822 38.000 -0.042 0.000 1.064 198 I HN 0.135 nan 8.210 nan 0.000 0.414 199 M N -0.479 119.014 119.600 -0.179 0.000 2.358 199 M HA -0.218 4.262 4.480 -0.001 0.000 0.264 199 M C 2.239 178.507 176.300 -0.054 0.000 1.064 199 M CA 1.750 56.950 55.300 -0.165 0.000 1.093 199 M CB -1.413 31.003 32.600 -0.306 0.000 1.401 199 M HN 0.346 nan 8.290 nan 0.000 0.440 200 H N 0.198 119.208 119.070 -0.101 0.000 2.384 200 H HA 0.071 4.626 4.556 -0.001 0.000 0.300 200 H C 2.130 177.427 175.328 -0.051 0.000 1.057 200 H CA 1.457 57.467 56.048 -0.064 0.000 1.370 200 H CB 0.294 30.024 29.762 -0.053 0.000 1.417 200 H HN 0.217 nan 8.280 nan 0.000 0.527 201 R N -0.083 120.438 120.500 0.034 0.000 2.066 201 R HA -0.054 4.285 4.340 -0.001 0.000 0.232 201 R C 2.304 178.567 176.300 -0.061 0.000 1.131 201 R CA 1.538 57.634 56.100 -0.007 0.000 0.955 201 R CB -0.247 30.067 30.300 0.024 0.000 0.851 201 R HN 0.316 nan 8.270 nan 0.000 0.432 202 L N -0.292 120.900 121.223 -0.052 0.000 2.201 202 L HA -0.035 4.304 4.340 -0.001 0.000 0.212 202 L C 2.369 179.195 176.870 -0.073 0.000 1.105 202 L CA 1.068 55.880 54.840 -0.047 0.000 0.775 202 L CB -0.456 41.586 42.059 -0.029 0.000 0.913 202 L HN 0.364 nan 8.230 nan 0.000 0.440 203 G N -1.224 107.507 108.800 -0.115 0.000 2.650 203 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.214 203 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.214 203 G C 1.130 175.922 174.900 -0.180 0.000 1.136 203 G CA 0.257 45.271 45.100 -0.143 0.000 0.789 203 G HN 0.266 nan 8.290 nan 0.000 0.536 204 D N 0.278 120.564 120.400 -0.190 0.000 2.305 204 D HA 0.012 4.652 4.640 -0.001 0.000 0.206 204 D C 2.109 178.351 176.300 -0.097 0.000 0.974 204 D CA 0.376 54.276 54.000 -0.166 0.000 0.871 204 D CB 0.288 40.986 40.800 -0.172 0.000 0.947 204 D HN 0.414 nan 8.370 nan 0.000 0.516 205 E N -0.142 120.013 120.200 -0.075 0.000 2.230 205 E HA 0.113 4.462 4.350 -0.001 0.000 0.192 205 E C 1.001 177.575 176.600 -0.044 0.000 0.987 205 E CA 0.496 56.868 56.400 -0.047 0.000 0.841 205 E CB 0.512 30.194 29.700 -0.031 0.000 0.783 205 E HN 0.221 nan 8.360 nan 0.000 0.481 206 G N 0.564 109.332 108.800 -0.053 0.000 2.155 206 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.135 206 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.135 206 G C 0.554 175.437 174.900 -0.028 0.000 1.023 206 G CA 0.018 45.092 45.100 -0.044 0.000 0.688 206 G HN 0.168 nan 8.290 nan 0.000 0.499 207 I N -0.463 120.091 120.570 -0.027 0.000 2.685 207 I HA 0.353 4.522 4.170 -0.001 0.000 0.251 207 I C 1.837 177.948 176.117 -0.009 0.000 1.102 207 I CA 0.466 61.758 61.300 -0.012 0.000 1.442 207 I CB -0.023 37.974 38.000 -0.004 0.000 1.194 207 I HN 0.207 nan 8.210 nan 0.000 0.448 208 I N -1.060 119.501 120.570 -0.015 0.000 4.126 208 I HA 0.121 4.291 4.170 -0.001 0.000 0.245 208 I C 1.361 177.496 176.117 0.030 0.000 1.367 208 I CA -0.404 60.902 61.300 0.010 0.000 1.178 208 I CB 0.463 38.465 38.000 0.004 0.000 1.495 208 I HN -0.018 nan 8.210 nan 0.000 0.561 209 H N 0.092 119.138 119.070 -0.039 0.000 2.520 209 H HA 0.221 4.776 4.556 -0.001 0.000 0.279 209 H C 1.170 176.467 175.328 -0.051 0.000 0.990 209 H CA 0.999 57.026 56.048 -0.036 0.000 1.288 209 H CB 0.566 30.317 29.762 -0.019 0.000 1.446 209 H HN 0.399 nan 8.280 nan 0.000 0.538 210 L N 0.034 121.247 121.223 -0.016 0.000 4.692 210 L HA -0.200 4.139 4.340 -0.001 0.000 0.400 210 L C -1.604 175.297 176.870 0.051 0.000 0.912 210 L CA 0.648 55.444 54.840 -0.073 0.000 1.662 210 L CB -0.842 41.084 42.059 -0.222 0.000 1.814 210 L HN 0.237 nan 8.230 nan 0.000 0.580 211 D N -1.020 119.471 120.400 0.151 0.000 2.350 211 D HA 0.603 5.243 4.640 -0.001 0.000 0.238 211 D C 1.030 177.385 176.300 0.092 0.000 0.989 211 D CA 0.259 54.352 54.000 0.157 0.000 0.921 211 D CB 1.658 42.610 40.800 0.253 0.000 1.297 211 D HN 0.053 nan 8.370 nan 0.000 0.490 212 G N 0.349 109.193 108.800 0.074 0.000 2.453 212 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.215 212 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.215 212 G C 0.685 175.641 174.900 0.092 0.000 1.147 212 G CA 0.102 45.250 45.100 0.081 0.000 0.802 212 G HN 0.101 nan 8.290 nan 0.000 0.535 213 R N 1.539 122.076 120.500 0.061 0.000 2.347 213 R HA 0.240 4.580 4.340 -0.001 0.000 0.304 213 R C -0.185 176.112 176.300 -0.005 0.000 1.072 213 R CA -0.075 56.046 56.100 0.035 0.000 0.980 213 R CB -0.147 30.165 30.300 0.021 0.000 0.986 213 R HN 0.465 nan 8.270 nan 0.000 0.448 214 E N 1.591 121.794 120.200 0.006 0.000 7.203 214 E HA -0.242 4.107 4.350 -0.001 0.000 0.437 214 E C -0.585 175.993 176.600 -0.038 0.000 0.425 214 E CA 0.535 56.921 56.400 -0.023 0.000 0.747 214 E CB -0.169 29.492 29.700 -0.064 0.000 0.925 214 E HN 0.503 nan 8.360 nan 0.000 0.314 215 I N 2.701 123.269 120.570 -0.003 0.000 2.325 215 I HA 0.143 4.313 4.170 -0.001 0.000 0.291 215 I C 0.559 176.664 176.117 -0.020 0.000 1.019 215 I CA -0.127 61.175 61.300 0.004 0.000 1.302 215 I CB 1.117 39.134 38.000 0.027 0.000 1.401 215 I HN 0.391 nan 8.210 nan 0.000 0.485 216 S N 7.066 122.760 115.700 -0.009 0.000 2.542 216 S HA 0.537 5.006 4.470 -0.001 0.000 0.245 216 S C -0.494 174.129 174.600 0.039 0.000 1.325 216 S CA -0.765 57.437 58.200 0.003 0.000 1.176 216 S CB 0.161 63.351 63.200 -0.016 0.000 1.045 216 S HN 0.441 nan 8.310 nan 0.000 0.481 217 I N 3.472 124.049 120.570 0.012 0.000 2.471 217 I HA 0.121 4.290 4.170 -0.001 0.000 0.286 217 I C 1.024 177.148 176.117 0.011 0.000 1.079 217 I CA -0.440 60.865 61.300 0.008 0.000 1.398 217 I CB 1.175 39.168 38.000 -0.012 0.000 1.403 217 I HN 0.586 nan 8.210 nan 0.000 0.530 218 L N 5.020 126.251 121.223 0.013 0.000 2.316 218 L HA 0.242 4.581 4.340 -0.001 0.000 0.207 218 L C 0.026 176.898 176.870 0.002 0.000 1.070 218 L CA 1.430 56.275 54.840 0.009 0.000 0.820 218 L CB 0.232 42.295 42.059 0.006 0.000 0.992 218 L HN 0.506 nan 8.230 nan 0.000 0.466 219 D N -0.772 119.628 120.400 0.001 0.000 2.471 219 D HA 0.312 4.951 4.640 -0.001 0.000 0.245 219 D C 0.519 176.823 176.300 0.006 0.000 1.116 219 D CA -0.171 53.830 54.000 0.002 0.000 0.853 219 D CB 1.548 42.349 40.800 0.001 0.000 1.123 219 D HN 0.030 nan 8.370 nan 0.000 0.540 220 R N 0.976 121.480 120.500 0.007 0.000 2.173 220 R HA 0.043 4.383 4.340 -0.001 0.000 0.208 220 R C 1.236 177.550 176.300 0.023 0.000 1.035 220 R CA 0.557 56.663 56.100 0.011 0.000 1.004 220 R CB 0.607 30.911 30.300 0.007 0.000 0.917 220 R HN 0.411 nan 8.270 nan 0.000 0.462 221 E N 0.442 120.653 120.200 0.019 0.000 2.208 221 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 221 E C 1.721 178.335 176.600 0.024 0.000 0.988 221 E CA 0.692 57.105 56.400 0.021 0.000 0.828 221 E CB 0.141 29.848 29.700 0.012 0.000 0.763 221 E HN 0.213 nan 8.360 nan 0.000 0.478 222 R N 0.216 120.729 120.500 0.022 0.000 2.236 222 R HA 0.029 4.369 4.340 -0.001 0.000 0.208 222 R C 2.110 178.445 176.300 0.059 0.000 1.036 222 R CA 0.347 56.462 56.100 0.024 0.000 1.001 222 R CB 0.061 30.369 30.300 0.014 0.000 0.896 222 R HN 0.169 nan 8.270 nan 0.000 0.464 223 L N 0.069 121.335 121.223 0.073 0.000 2.131 223 L HA -0.074 4.265 4.340 -0.001 0.000 0.206 223 L C 2.405 179.415 176.870 0.234 0.000 1.087 223 L CA 1.043 55.954 54.840 0.118 0.000 0.767 223 L CB -0.224 41.871 42.059 0.060 0.000 0.917 223 L HN 0.197 nan 8.230 nan 0.000 0.441 224 E N -0.501 119.806 120.200 0.178 0.000 2.268 224 E HA -0.198 4.152 4.350 -0.001 0.000 0.195 224 E C 2.131 178.851 176.600 0.199 0.000 0.995 224 E CA 1.052 57.594 56.400 0.237 0.000 0.836 224 E CB 0.124 29.895 29.700 0.119 0.000 0.763 224 E HN 0.536 nan 8.360 nan 0.000 0.491 225 C N 0.133 119.442 119.300 0.016 0.000 2.544 225 C HA 0.093 4.552 4.460 -0.001 0.000 0.280 225 C C 0.899 175.453 174.990 -0.728 0.000 1.295 225 C CA 0.234 59.064 59.018 -0.313 0.000 1.702 225 C CB -1.236 26.411 27.740 -0.155 0.000 2.090 225 C HN 0.688 nan 8.230 nan 0.000 0.493 226 F N 1.602 121.576 119.950 0.040 0.000 1.376 226 F HA -0.282 4.245 4.527 -0.001 0.000 0.066 226 F C 0.081 175.923 175.800 0.070 0.000 0.132 226 F CA 0.534 58.566 58.000 0.053 0.000 0.283 226 F CB -1.308 37.747 39.000 0.091 0.000 0.714 226 F HN 0.308 nan 8.300 nan 0.000 0.665 227 E N 0.000 120.457 120.200 0.428 0.000 2.725 227 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 227 E CA 0.000 56.572 56.400 0.288 0.000 0.976 227 E CB 0.000 29.823 29.700 0.205 0.000 0.812 227 E HN 0.000 nan 8.360 nan 0.000 0.440