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 1yil_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.620 176.600 0.034 0.000 0.988 1 K CA 0.000 56.263 56.287 -0.039 0.000 0.838 1 K CB 0.000 32.399 32.500 -0.168 0.000 1.064 2 V N 5.233 125.150 119.914 0.005 0.000 2.333 2 V HA 0.412 4.525 4.120 -0.012 0.000 0.274 2 V C -0.277 175.849 176.094 0.054 0.000 1.028 2 V CA -0.522 61.845 62.300 0.112 0.000 0.851 2 V CB 0.248 32.136 31.823 0.108 0.000 1.000 2 V HN 0.543 nan 8.190 nan 0.000 0.456 3 F N 2.658 122.631 119.950 0.039 0.000 2.410 3 F HA 0.550 5.079 4.527 0.004 0.000 0.334 3 F C 1.347 177.089 175.800 -0.098 0.000 1.134 3 F CA 0.447 58.403 58.000 -0.073 0.000 1.227 3 F CB 0.767 39.649 39.000 -0.197 0.000 1.194 3 F HN 0.553 nan 8.300 nan 0.000 0.571 4 G N 1.772 110.601 108.800 0.048 0.000 2.572 4 G HA2 0.168 4.121 3.960 -0.012 0.000 0.261 4 G HA3 0.168 4.121 3.960 -0.012 0.000 0.261 4 G C 0.838 175.592 174.900 -0.245 0.000 1.197 4 G CA -0.541 44.551 45.100 -0.013 0.000 0.870 4 G HN 0.788 nan 8.290 nan 0.000 0.548 5 R N -0.100 120.270 120.500 -0.217 0.000 2.080 5 R HA -0.138 4.195 4.340 -0.012 0.000 0.236 5 R C 2.386 178.586 176.300 -0.167 0.000 1.137 5 R CA 2.255 58.179 56.100 -0.293 0.000 0.943 5 R CB -0.655 29.731 30.300 0.142 0.000 0.846 5 R HN 0.541 nan 8.270 nan 0.000 0.431 6 c N 0.459 119.032 118.600 -0.046 0.000 2.450 6 c HA -0.002 4.561 4.570 -0.012 0.000 0.279 6 c C 2.508 176.588 174.090 -0.017 0.000 1.335 6 c CA 0.592 56.912 56.329 -0.015 0.000 1.749 6 c CB -0.721 41.795 42.510 0.010 0.000 1.963 6 c HN 0.656 nan 8.230 nan 0.000 0.501 7 E N 0.715 120.916 120.200 0.002 0.000 2.077 7 E HA -0.245 4.098 4.350 -0.012 0.000 0.193 7 E C 2.035 178.699 176.600 0.107 0.000 0.989 7 E CA 1.137 57.586 56.400 0.083 0.000 0.800 7 E CB -0.159 29.617 29.700 0.126 0.000 0.746 7 E HN 0.509 nan 8.360 nan 0.000 0.452 8 L N 0.758 121.955 121.223 -0.044 0.000 2.056 8 L HA -0.024 4.309 4.340 -0.012 0.000 0.207 8 L C 2.277 179.001 176.870 -0.244 0.000 1.078 8 L CA 2.003 56.633 54.840 -0.349 0.000 0.749 8 L CB -0.714 40.949 42.059 -0.660 0.000 0.901 8 L HN 0.177 nan 8.230 nan 0.000 0.433 9 A N -0.256 122.475 122.820 -0.148 0.000 1.892 9 A HA -0.220 4.093 4.320 -0.012 0.000 0.218 9 A C 2.467 180.023 177.584 -0.046 0.000 1.188 9 A CA 2.224 54.224 52.037 -0.062 0.000 0.631 9 A CB -1.290 17.710 19.000 0.001 0.000 0.822 9 A HN 0.577 nan 8.150 nan 0.000 0.447 10 A N -0.403 122.401 122.820 -0.026 0.000 1.902 10 A HA 0.165 4.478 4.320 -0.012 0.000 0.217 10 A C 2.523 180.103 177.584 -0.006 0.000 1.181 10 A CA 2.202 54.235 52.037 -0.007 0.000 0.623 10 A CB -1.032 17.975 19.000 0.013 0.000 0.818 10 A HN 1.114 nan 8.150 nan 0.000 0.443 11 A N -0.675 122.146 122.820 0.001 0.000 1.898 11 A HA -0.095 4.218 4.320 -0.012 0.000 0.216 11 A C 2.261 179.867 177.584 0.037 0.000 1.181 11 A CA 1.770 53.838 52.037 0.052 0.000 0.620 11 A CB -0.532 18.494 19.000 0.043 0.000 0.819 11 A HN 0.523 nan 8.150 nan 0.000 0.442 12 M N -0.820 118.716 119.600 -0.106 0.000 2.117 12 M HA -0.174 4.299 4.480 -0.012 0.000 0.262 12 M C 2.288 178.517 176.300 -0.118 0.000 1.065 12 M CA 2.080 57.285 55.300 -0.159 0.000 1.114 12 M CB -0.284 32.187 32.600 -0.214 0.000 1.361 12 M HN 0.482 nan 8.290 nan 0.000 0.408 13 K N 0.212 120.569 120.400 -0.073 0.000 2.057 13 K HA -0.176 4.137 4.320 -0.012 0.000 0.207 13 K C 2.193 178.753 176.600 -0.066 0.000 1.049 13 K CA 1.292 57.546 56.287 -0.055 0.000 0.931 13 K CB -0.089 32.396 32.500 -0.025 0.000 0.714 13 K HN 0.165 nan 8.250 nan 0.000 0.440 14 R N -0.292 120.164 120.500 -0.073 0.000 2.120 14 R HA -0.102 4.231 4.340 -0.012 0.000 0.234 14 R C 1.360 177.511 176.300 -0.248 0.000 1.123 14 R CA 1.190 57.200 56.100 -0.150 0.000 0.975 14 R CB -0.089 30.106 30.300 -0.175 0.000 0.866 14 R HN 0.441 nan 8.270 nan 0.000 0.446 15 H N -1.249 117.743 119.070 -0.129 0.000 2.533 15 H HA 0.098 4.646 4.556 -0.013 0.000 0.271 15 H C 0.795 176.004 175.328 -0.199 0.000 1.000 15 H CA 0.831 56.782 56.048 -0.161 0.000 1.149 15 H CB 0.661 30.305 29.762 -0.197 0.000 1.375 15 H HN 0.492 nan 8.280 nan 0.000 0.582 16 G N 1.199 109.942 108.800 -0.094 0.000 2.137 16 G HA2 -0.250 3.703 3.960 -0.012 0.000 0.237 16 G HA3 -0.250 3.703 3.960 -0.012 0.000 0.237 16 G C 1.040 175.855 174.900 -0.141 0.000 1.002 16 G CA 0.283 45.333 45.100 -0.083 0.000 0.702 16 G HN 0.413 nan 8.290 nan 0.000 0.515 17 L N -0.214 120.834 121.223 -0.293 0.000 2.341 17 L HA 0.149 4.482 4.340 -0.012 0.000 0.214 17 L C 1.346 178.100 176.870 -0.194 0.000 1.115 17 L CA 0.454 54.976 54.840 -0.530 0.000 0.820 17 L CB -0.022 41.390 42.059 -1.078 0.000 0.944 17 L HN 0.282 nan 8.230 nan 0.000 0.452 18 D N 1.043 121.425 120.400 -0.029 0.000 2.382 18 D HA -0.001 4.632 4.640 -0.012 0.000 0.259 18 D C 0.399 176.793 176.300 0.157 0.000 1.224 18 D CA 0.328 54.395 54.000 0.110 0.000 0.894 18 D CB 0.068 40.912 40.800 0.073 0.000 1.127 18 D HN 0.191 nan 8.370 nan 0.000 0.487 19 N N 1.417 120.266 118.700 0.248 0.000 2.878 19 N HA -0.309 4.424 4.740 -0.012 0.000 0.247 19 N C -0.758 174.888 175.510 0.226 0.000 1.021 19 N CA 0.275 53.448 53.050 0.205 0.000 0.873 19 N CB -1.780 36.770 38.487 0.105 0.000 1.128 19 N HN 0.467 nan 8.380 nan 0.000 0.571 20 Y N 2.308 122.734 120.300 0.209 0.000 2.544 20 Y HA 0.070 4.614 4.550 -0.011 0.000 0.330 20 Y C 1.117 177.217 175.900 0.333 0.000 1.136 20 Y CA 0.200 58.406 58.100 0.175 0.000 1.417 20 Y CB 0.398 38.868 38.460 0.016 0.000 1.229 20 Y HN 0.021 nan 8.280 nan 0.000 0.532 21 R N 4.038 124.403 120.500 -0.225 0.000 3.627 21 R HA -0.236 4.097 4.340 -0.012 0.000 0.281 21 R C 1.002 177.337 176.300 0.058 0.000 1.140 21 R CA 1.044 57.130 56.100 -0.023 0.000 0.761 21 R CB -2.109 28.308 30.300 0.196 0.000 1.181 21 R HN 1.370 nan 8.270 nan 0.000 0.472 22 G N -1.446 107.361 108.800 0.012 0.000 2.176 22 G HA2 -0.363 3.590 3.960 -0.012 0.000 0.253 22 G HA3 -0.363 3.590 3.960 -0.012 0.000 0.253 22 G C -0.170 174.629 174.900 -0.169 0.000 0.979 22 G CA 0.417 45.453 45.100 -0.107 0.000 0.641 22 G HN 0.398 nan 8.290 nan 0.000 0.530 23 Y N 2.564 122.945 120.300 0.136 0.000 2.425 23 Y HA 0.494 5.037 4.550 -0.012 0.000 0.347 23 Y C 1.329 177.370 175.900 0.235 0.000 0.976 23 Y CA -0.156 58.006 58.100 0.104 0.000 1.190 23 Y CB 0.972 39.361 38.460 -0.118 0.000 1.136 23 Y HN 0.368 nan 8.280 nan 0.000 0.517 24 S N 2.703 118.555 115.700 0.254 0.000 2.563 24 S HA -0.053 4.410 4.470 -0.012 0.000 0.284 24 S C 1.231 176.034 174.600 0.338 0.000 1.331 24 S CA -0.786 57.561 58.200 0.245 0.000 1.047 24 S CB 0.764 64.064 63.200 0.167 0.000 0.859 24 S HN 0.782 nan 8.310 nan 0.000 0.514 25 L N 3.510 124.920 121.223 0.312 0.000 2.064 25 L HA -0.058 4.275 4.340 -0.012 0.000 0.216 25 L C 2.445 179.488 176.870 0.288 0.000 1.077 25 L CA 2.591 57.625 54.840 0.324 0.000 0.766 25 L CB -1.540 40.624 42.059 0.175 0.000 0.890 25 L HN 1.020 nan 8.230 nan 0.000 0.435 26 G N -1.075 107.867 108.800 0.236 0.000 2.450 26 G HA2 -0.324 3.629 3.960 -0.012 0.000 0.220 26 G HA3 -0.324 3.629 3.960 -0.012 0.000 0.220 26 G C 1.480 176.469 174.900 0.149 0.000 1.130 26 G CA 0.857 46.106 45.100 0.248 0.000 0.760 26 G HN 0.518 nan 8.290 nan 0.000 0.557 27 N N 0.296 119.071 118.700 0.124 0.000 2.069 27 N HA -0.138 4.595 4.740 -0.012 0.000 0.191 27 N C 1.977 177.337 175.510 -0.251 0.000 1.031 27 N CA 1.434 54.488 53.050 0.006 0.000 0.852 27 N CB -0.315 38.117 38.487 -0.093 0.000 1.018 27 N HN 0.607 nan 8.380 nan 0.000 0.423 28 W N 1.072 122.291 121.300 -0.136 0.000 2.418 28 W HA 0.003 4.655 4.660 -0.012 0.000 0.292 28 W C 2.378 178.738 176.519 -0.265 0.000 1.213 28 W CA 0.001 57.172 57.345 -0.290 0.000 1.283 28 W CB -0.737 28.564 29.460 -0.265 0.000 1.119 28 W HN -0.195 nan 8.180 nan 0.000 0.542 29 V N -0.372 119.560 119.914 0.030 0.000 2.358 29 V HA -0.329 3.784 4.120 -0.012 0.000 0.246 29 V C 2.202 178.105 176.094 -0.318 0.000 1.047 29 V CA 1.746 64.035 62.300 -0.018 0.000 1.035 29 V CB -1.208 30.681 31.823 0.110 0.000 0.658 29 V HN 0.422 nan 8.190 nan 0.000 0.452 30 c N 0.450 118.629 118.600 -0.701 0.000 2.413 30 c HA -0.130 4.433 4.570 -0.012 0.000 0.276 30 c C 3.081 176.757 174.090 -0.690 0.000 1.248 30 c CA 1.005 56.520 56.329 -1.357 0.000 1.742 30 c CB -1.191 40.691 42.510 -1.046 0.000 2.017 30 c HN 0.582 nan 8.230 nan 0.000 0.481 31 A N 0.255 122.880 122.820 -0.325 0.000 1.902 31 A HA 0.130 4.443 4.320 -0.012 0.000 0.217 31 A C 2.478 179.923 177.584 -0.233 0.000 1.181 31 A CA 2.181 54.098 52.037 -0.200 0.000 0.623 31 A CB -1.178 17.594 19.000 -0.380 0.000 0.818 31 A HN 0.842 nan 8.150 nan 0.000 0.443 32 A N -0.018 122.664 122.820 -0.229 0.000 1.902 32 A HA -0.158 4.155 4.320 -0.012 0.000 0.217 32 A C 2.062 179.512 177.584 -0.223 0.000 1.181 32 A CA 2.392 54.363 52.037 -0.109 0.000 0.623 32 A CB -0.420 18.608 19.000 0.046 0.000 0.818 32 A HN 0.473 nan 8.150 nan 0.000 0.443 33 K N -0.652 119.403 120.400 -0.575 0.000 2.032 33 K HA -0.115 4.198 4.320 -0.012 0.000 0.209 33 K C 1.271 177.455 176.600 -0.692 0.000 1.048 33 K CA 1.894 57.486 56.287 -1.157 0.000 0.927 33 K CB -0.587 30.967 32.500 -1.576 0.000 0.712 33 K HN 0.368 nan 8.250 nan 0.000 0.441 34 F N 1.046 120.811 119.950 -0.308 0.000 2.569 34 F HA 0.159 4.680 4.527 -0.010 0.000 0.295 34 F C 2.070 177.815 175.800 -0.091 0.000 1.115 34 F CA 0.496 58.395 58.000 -0.168 0.000 1.450 34 F CB -0.101 38.818 39.000 -0.135 0.000 1.107 34 F HN 0.063 nan 8.300 nan 0.000 0.563 35 E N -0.191 120.053 120.200 0.074 0.000 2.076 35 E HA -0.080 4.263 4.350 -0.012 0.000 0.190 35 E C 1.940 178.574 176.600 0.056 0.000 0.979 35 E CA 1.692 58.148 56.400 0.092 0.000 0.807 35 E CB -0.286 29.480 29.700 0.111 0.000 0.761 35 E HN 0.397 nan 8.360 nan 0.000 0.454 36 S N -0.808 114.896 115.700 0.006 0.000 2.787 36 S HA 0.100 4.563 4.470 -0.012 0.000 0.255 36 S C 0.475 175.072 174.600 -0.004 0.000 1.051 36 S CA 0.133 58.348 58.200 0.025 0.000 1.124 36 S CB 0.253 63.490 63.200 0.063 0.000 1.104 36 S HN 0.068 nan 8.310 nan 0.000 0.623 37 N N 1.099 119.726 118.700 -0.121 0.000 2.725 37 N HA -0.218 4.515 4.740 -0.012 0.000 0.249 37 N C -0.477 174.993 175.510 -0.066 0.000 1.103 37 N CA 0.904 53.831 53.050 -0.205 0.000 0.707 37 N CB -2.277 36.173 38.487 -0.062 0.000 1.043 37 N HN 0.539 nan 8.380 nan 0.000 0.553 38 F N -3.560 116.395 119.950 0.009 0.000 2.988 38 F HA -0.262 4.258 4.527 -0.012 0.000 0.287 38 F C 0.734 176.614 175.800 0.133 0.000 0.781 38 F CA 0.705 58.737 58.000 0.053 0.000 1.221 38 F CB -2.076 36.980 39.000 0.093 0.000 1.392 38 F HN 0.394 nan 8.300 nan 0.000 0.425 39 N N 0.779 119.629 118.700 0.248 0.000 2.457 39 N HA 0.281 5.014 4.740 -0.012 0.000 0.250 39 N C 1.201 176.817 175.510 0.177 0.000 0.982 39 N CA 0.604 53.772 53.050 0.197 0.000 0.941 39 N CB 1.211 39.774 38.487 0.126 0.000 1.120 39 N HN 0.205 nan 8.380 nan 0.000 0.505 40 T N 0.734 115.412 114.554 0.206 0.000 3.007 40 T HA -0.125 4.218 4.350 -0.012 0.000 0.270 40 T C 0.929 175.708 174.700 0.131 0.000 1.107 40 T CA 1.198 63.400 62.100 0.170 0.000 1.118 40 T CB -0.077 68.906 68.868 0.193 0.000 0.889 40 T HN 0.583 nan 8.240 nan 0.000 0.506 41 Q N 0.831 120.700 119.800 0.114 0.000 2.320 41 Q HA 0.466 4.799 4.340 -0.012 0.000 0.201 41 Q C 0.742 176.794 176.000 0.087 0.000 0.910 41 Q CA -0.224 55.638 55.803 0.098 0.000 0.946 41 Q CB 0.167 28.952 28.738 0.077 0.000 1.062 41 Q HN 0.689 nan 8.270 nan 0.000 0.503 42 A N 1.857 124.727 122.820 0.085 0.000 2.520 42 A HA 0.277 4.590 4.320 -0.012 0.000 0.245 42 A C 0.415 178.013 177.584 0.024 0.000 1.072 42 A CA 0.225 52.295 52.037 0.055 0.000 0.761 42 A CB 0.113 19.148 19.000 0.059 0.000 1.004 42 A HN 0.230 nan 8.150 nan 0.000 0.499 43 T N 0.417 114.953 114.554 -0.029 0.000 2.900 43 T HA 0.657 5.000 4.350 -0.012 0.000 0.295 43 T C -0.891 173.734 174.700 -0.125 0.000 1.044 43 T CA -0.964 61.048 62.100 -0.148 0.000 0.995 43 T CB 1.692 70.444 68.868 -0.194 0.000 1.072 43 T HN 0.729 nan 8.240 nan 0.000 0.473 44 N N 1.177 119.772 118.700 -0.174 0.000 2.425 44 N HA 0.293 5.026 4.740 -0.012 0.000 0.289 44 N C -1.339 174.101 175.510 -0.116 0.000 1.074 44 N CA -0.577 52.413 53.050 -0.100 0.000 0.905 44 N CB 2.645 41.106 38.487 -0.044 0.000 1.586 44 N HN 0.619 nan 8.380 nan 0.000 0.490 45 R N 2.030 122.482 120.500 -0.080 0.000 2.390 45 R HA 0.332 4.665 4.340 -0.012 0.000 0.291 45 R C -0.584 175.697 176.300 -0.031 0.000 1.070 45 R CA 0.012 56.077 56.100 -0.059 0.000 1.014 45 R CB 0.244 30.520 30.300 -0.040 0.000 1.007 45 R HN 0.606 nan 8.270 nan 0.000 0.466 46 N N 0.019 118.707 118.700 -0.021 0.000 2.472 46 N HA 0.155 4.888 4.740 -0.012 0.000 0.289 46 N C 0.589 176.096 175.510 -0.005 0.000 1.156 46 N CA -0.244 52.803 53.050 -0.005 0.000 0.940 46 N CB 1.494 39.986 38.487 0.008 0.000 1.200 46 N HN 0.719 nan 8.380 nan 0.000 0.511 47 T N -2.275 112.279 114.554 -0.001 0.000 2.737 47 T HA -0.267 4.076 4.350 -0.012 0.000 0.269 47 T C 1.155 175.850 174.700 -0.008 0.000 1.040 47 T CA 1.684 63.782 62.100 -0.003 0.000 1.142 47 T CB -0.470 68.398 68.868 0.001 0.000 0.861 47 T HN 0.726 nan 8.240 nan 0.000 0.456 48 D N 1.353 121.747 120.400 -0.010 0.000 2.378 48 D HA 0.188 4.821 4.640 -0.012 0.000 0.227 48 D C 1.712 177.993 176.300 -0.031 0.000 1.012 48 D CA 0.778 54.765 54.000 -0.023 0.000 0.905 48 D CB -0.867 39.915 40.800 -0.030 0.000 0.895 48 D HN 0.702 nan 8.370 nan 0.000 0.532 49 G N -0.064 108.724 108.800 -0.022 0.000 2.217 49 G HA2 -0.295 3.658 3.960 -0.012 0.000 0.246 49 G HA3 -0.295 3.658 3.960 -0.012 0.000 0.246 49 G C 0.487 175.379 174.900 -0.014 0.000 0.990 49 G CA 0.461 45.550 45.100 -0.020 0.000 0.627 49 G HN 0.845 nan 8.290 nan 0.000 0.522 50 S N -0.326 115.363 115.700 -0.018 0.000 2.608 50 S HA 0.702 5.165 4.470 -0.012 0.000 0.261 50 S C 0.051 174.660 174.600 0.014 0.000 1.314 50 S CA 0.822 59.025 58.200 0.005 0.000 0.992 50 S CB 1.871 65.066 63.200 -0.009 0.000 0.935 50 S HN 0.746 nan 8.310 nan 0.000 0.564 51 T N 1.215 115.797 114.554 0.047 0.000 2.893 51 T HA 0.451 4.794 4.350 -0.012 0.000 0.293 51 T C -1.538 173.090 174.700 -0.121 0.000 1.027 51 T CA -0.718 61.316 62.100 -0.109 0.000 0.988 51 T CB 1.425 70.149 68.868 -0.241 0.000 1.043 51 T HN 0.626 nan 8.240 nan 0.000 0.461 52 D N 1.476 121.750 120.400 -0.210 0.000 2.210 52 D HA 0.399 5.032 4.640 -0.012 0.000 0.249 52 D C -0.934 175.197 176.300 -0.282 0.000 1.078 52 D CA 0.056 54.009 54.000 -0.080 0.000 0.875 52 D CB 1.092 41.899 40.800 0.012 0.000 1.175 52 D HN 0.426 nan 8.370 nan 0.000 0.440 53 Y N 0.167 120.529 120.300 0.103 0.000 2.391 53 Y HA 0.503 5.045 4.550 -0.013 0.000 0.341 53 Y C 1.043 176.997 175.900 0.090 0.000 0.965 53 Y CA -0.390 57.762 58.100 0.088 0.000 1.067 53 Y CB 2.170 40.679 38.460 0.081 0.000 1.199 53 Y HN 0.654 nan 8.280 nan 0.000 0.450 54 G N 1.799 110.726 108.800 0.212 0.000 2.660 54 G HA2 -0.280 3.673 3.960 -0.012 0.000 0.215 54 G HA3 -0.280 3.673 3.960 -0.012 0.000 0.215 54 G C 0.453 175.426 174.900 0.122 0.000 1.345 54 G CA -0.146 45.051 45.100 0.162 0.000 0.877 54 G HN 0.822 nan 8.290 nan 0.000 0.549 55 I N -0.209 120.415 120.570 0.089 0.000 2.454 55 I HA 0.068 4.231 4.170 -0.012 0.000 0.254 55 I C 1.927 178.067 176.117 0.038 0.000 1.156 55 I CA 1.487 62.822 61.300 0.059 0.000 1.433 55 I CB -0.123 37.874 38.000 -0.004 0.000 1.082 55 I HN 0.367 nan 8.210 nan 0.000 0.432 56 L N 0.381 121.643 121.223 0.065 0.000 2.910 56 L HA 0.217 4.550 4.340 -0.012 0.000 0.252 56 L C 0.034 177.100 176.870 0.326 0.000 1.195 56 L CA -0.185 54.719 54.840 0.107 0.000 1.003 56 L CB 0.214 42.291 42.059 0.030 0.000 1.328 56 L HN 0.153 nan 8.230 nan 0.000 0.540 57 Q N 1.073 121.012 119.800 0.231 0.000 2.453 57 Q HA -0.177 4.156 4.340 -0.012 0.000 0.330 57 Q C -0.241 175.914 176.000 0.259 0.000 1.417 57 Q CA 0.976 56.913 55.803 0.224 0.000 0.902 57 Q CB -1.590 27.265 28.738 0.195 0.000 1.154 57 Q HN 0.503 nan 8.270 nan 0.000 0.395 58 I N 1.095 121.829 120.570 0.272 0.000 2.441 58 I HA 0.111 4.274 4.170 -0.012 0.000 0.287 58 I C 1.170 177.494 176.117 0.345 0.000 1.049 58 I CA -0.068 61.378 61.300 0.243 0.000 1.381 58 I CB 0.735 38.850 38.000 0.192 0.000 1.409 58 I HN 0.143 nan 8.210 nan 0.000 0.523 59 N N 3.713 122.653 118.700 0.400 0.000 2.479 59 N HA 0.061 4.794 4.740 -0.012 0.000 0.285 59 N C 0.887 176.635 175.510 0.396 0.000 1.075 59 N CA -0.170 53.114 53.050 0.391 0.000 0.967 59 N CB 1.509 40.207 38.487 0.351 0.000 1.137 59 N HN 0.686 nan 8.380 nan 0.000 0.472 60 S N 3.003 118.879 115.700 0.293 0.000 2.522 60 S HA -0.082 4.381 4.470 -0.012 0.000 0.227 60 S C 1.705 176.297 174.600 -0.014 0.000 0.986 60 S CA 0.206 58.512 58.200 0.177 0.000 0.929 60 S CB 0.044 63.378 63.200 0.224 0.000 0.769 60 S HN 0.654 nan 8.310 nan 0.000 0.529 61 R N 0.560 120.997 120.500 -0.104 0.000 2.120 61 R HA -0.007 4.326 4.340 -0.012 0.000 0.234 61 R C 1.042 176.887 176.300 -0.759 0.000 1.123 61 R CA 1.850 57.666 56.100 -0.473 0.000 0.975 61 R CB -0.472 29.476 30.300 -0.585 0.000 0.866 61 R HN 0.676 nan 8.270 nan 0.000 0.446 62 W N -3.587 117.515 121.300 -0.331 0.000 3.097 62 W HA 0.265 4.917 4.660 -0.013 0.000 0.245 62 W C 1.143 177.238 176.519 -0.707 0.000 1.120 62 W CA -0.635 56.264 57.345 -0.742 0.000 1.468 62 W CB -0.145 28.438 29.460 -1.461 0.000 0.851 62 W HN -0.022 nan 8.180 nan 0.000 0.692 63 W N -0.010 121.411 121.300 0.203 0.000 2.915 63 W HA 0.299 4.952 4.660 -0.012 0.000 0.276 63 W C 0.609 177.163 176.519 0.059 0.000 1.215 63 W CA -0.048 57.373 57.345 0.128 0.000 1.514 63 W CB 0.081 29.609 29.460 0.114 0.000 1.017 63 W HN -0.300 nan 8.180 nan 0.000 0.598 64 c N -0.756 117.960 118.600 0.193 0.000 3.173 64 c HA 0.622 5.184 4.570 -0.012 0.000 0.310 64 c C -0.705 173.382 174.090 -0.005 0.000 1.306 64 c CA -1.382 54.990 56.329 0.072 0.000 1.426 64 c CB 0.894 43.416 42.510 0.021 0.000 1.800 64 c HN 0.142 nan 8.230 nan 0.000 0.470 65 N N 1.091 119.767 118.700 -0.041 0.000 2.434 65 N HA 0.472 5.205 4.740 -0.012 0.000 0.272 65 N C 0.205 175.659 175.510 -0.093 0.000 1.040 65 N CA 0.052 53.069 53.050 -0.055 0.000 0.956 65 N CB 0.985 39.447 38.487 -0.041 0.000 1.108 65 N HN 0.864 nan 8.380 nan 0.000 0.481 66 D N 2.070 122.432 120.400 -0.064 0.000 2.469 66 D HA 0.189 4.822 4.640 -0.012 0.000 0.215 66 D C 1.069 177.366 176.300 -0.005 0.000 1.154 66 D CA 0.157 54.128 54.000 -0.047 0.000 0.832 66 D CB -0.385 40.424 40.800 0.015 0.000 1.008 66 D HN 0.677 nan 8.370 nan 0.000 0.506 67 G N 2.108 110.899 108.800 -0.014 0.000 2.189 67 G HA2 -0.391 3.562 3.960 -0.012 0.000 0.267 67 G HA3 -0.391 3.562 3.960 -0.012 0.000 0.267 67 G C 0.852 175.751 174.900 -0.003 0.000 0.975 67 G CA 0.610 45.704 45.100 -0.010 0.000 0.644 67 G HN 0.675 nan 8.290 nan 0.000 0.537 68 R N -1.143 119.362 120.500 0.007 0.000 2.615 68 R HA 0.426 4.759 4.340 -0.012 0.000 0.448 68 R C -0.351 175.948 176.300 -0.001 0.000 1.009 68 R CA 0.243 56.348 56.100 0.008 0.000 1.111 68 R CB -0.009 30.306 30.300 0.025 0.000 1.461 68 R HN 0.140 nan 8.270 nan 0.000 0.587 69 T N 2.654 117.196 114.554 -0.019 0.000 3.250 69 T HA 0.333 4.676 4.350 -0.012 0.000 0.391 69 T C -2.658 171.996 174.700 -0.077 0.000 1.502 69 T CA -1.484 60.588 62.100 -0.047 0.000 1.320 69 T CB 1.428 70.267 68.868 -0.049 0.000 1.102 69 T HN 0.042 nan 8.240 nan 0.000 0.610 70 P HA 0.277 nan 4.420 nan 0.000 0.265 70 P C 1.164 178.401 177.300 -0.104 0.000 1.193 70 P CA 0.932 63.989 63.100 -0.073 0.000 0.765 70 P CB 0.367 32.034 31.700 -0.056 0.000 0.823 71 G N 1.545 110.280 108.800 -0.108 0.000 2.176 71 G HA2 -0.237 3.716 3.960 -0.012 0.000 0.253 71 G HA3 -0.237 3.716 3.960 -0.012 0.000 0.253 71 G C 0.417 175.196 174.900 -0.201 0.000 0.979 71 G CA 0.301 45.321 45.100 -0.133 0.000 0.641 71 G HN 0.831 nan 8.290 nan 0.000 0.530 72 S N -0.057 115.518 115.700 -0.209 0.000 2.655 72 S HA 0.835 5.298 4.470 -0.012 0.000 0.265 72 S C 0.625 175.087 174.600 -0.229 0.000 1.240 72 S CA -0.493 57.530 58.200 -0.296 0.000 0.986 72 S CB 1.680 64.727 63.200 -0.255 0.000 0.985 72 S HN 0.521 nan 8.310 nan 0.000 0.562 73 R N 0.612 120.955 120.500 -0.261 0.000 2.797 73 R HA 0.484 4.817 4.340 -0.012 0.000 0.251 73 R C -0.741 175.500 176.300 -0.098 0.000 1.107 73 R CA -0.823 55.193 56.100 -0.141 0.000 1.084 73 R CB -0.055 30.191 30.300 -0.091 0.000 1.205 73 R HN 0.789 nan 8.270 nan 0.000 0.515 74 N N 1.025 119.699 118.700 -0.044 0.000 2.733 74 N HA 0.160 4.893 4.740 -0.012 0.000 0.271 74 N C 0.280 175.818 175.510 0.047 0.000 1.720 74 N CA -0.043 53.011 53.050 0.006 0.000 0.803 74 N CB 0.139 38.626 38.487 -0.000 0.000 1.208 74 N HN 0.538 nan 8.380 nan 0.000 0.498 75 L N -0.515 120.744 121.223 0.060 0.000 2.201 75 L HA -0.050 4.283 4.340 -0.012 0.000 0.212 75 L C 1.516 178.517 176.870 0.218 0.000 1.105 75 L CA 0.898 55.810 54.840 0.119 0.000 0.775 75 L CB -0.104 41.984 42.059 0.050 0.000 0.913 75 L HN 0.455 nan 8.230 nan 0.000 0.440 76 c N -0.458 118.306 118.600 0.272 0.000 2.562 76 c HA 0.115 4.678 4.570 -0.012 0.000 0.266 76 c C 1.293 175.447 174.090 0.106 0.000 1.382 76 c CA -0.357 56.090 56.329 0.196 0.000 1.742 76 c CB -1.598 41.033 42.510 0.202 0.000 1.812 76 c HN 0.733 nan 8.230 nan 0.000 0.559 77 N N 0.914 119.666 118.700 0.086 0.000 2.727 77 N HA -0.190 4.543 4.740 -0.012 0.000 0.251 77 N C -0.621 174.906 175.510 0.029 0.000 1.040 77 N CA 1.064 54.142 53.050 0.046 0.000 0.712 77 N CB -1.357 37.155 38.487 0.041 0.000 0.912 77 N HN 0.766 nan 8.380 nan 0.000 0.545 78 I N -3.775 116.810 120.570 0.024 0.000 2.913 78 I HA 0.700 4.863 4.170 -0.012 0.000 0.302 78 I C -2.681 173.421 176.117 -0.026 0.000 1.246 78 I CA -2.285 59.016 61.300 0.002 0.000 1.010 78 I CB 2.642 40.645 38.000 0.005 0.000 1.259 78 I HN -0.211 nan 8.210 nan 0.000 0.434 79 P HA 0.150 nan 4.420 nan 0.000 0.271 79 P C 0.551 177.761 177.300 -0.149 0.000 1.216 79 P CA -0.126 62.922 63.100 -0.085 0.000 0.771 79 P CB 1.262 32.923 31.700 -0.066 0.000 0.864 80 c N 1.931 120.363 118.600 -0.280 0.000 2.413 80 c HA -0.153 4.410 4.570 -0.012 0.000 0.277 80 c C 2.985 176.809 174.090 -0.443 0.000 1.265 80 c CA 1.943 57.937 56.329 -0.560 0.000 1.752 80 c CB -1.866 39.885 42.510 -1.266 0.000 1.998 80 c HN 0.727 nan 8.230 nan 0.000 0.489 81 S N 1.924 117.460 115.700 -0.273 0.000 2.420 81 S HA -0.175 4.288 4.470 -0.012 0.000 0.237 81 S C 1.895 176.470 174.600 -0.043 0.000 1.023 81 S CA 1.460 59.602 58.200 -0.097 0.000 0.991 81 S CB -0.545 62.629 63.200 -0.043 0.000 0.792 81 S HN 0.674 nan 8.310 nan 0.000 0.488 82 A N 1.750 124.536 122.820 -0.056 0.000 2.019 82 A HA 0.165 4.478 4.320 -0.012 0.000 0.219 82 A C 2.133 179.713 177.584 -0.007 0.000 1.164 82 A CA 1.219 53.242 52.037 -0.024 0.000 0.644 82 A CB -0.760 18.224 19.000 -0.027 0.000 0.805 82 A HN 0.601 nan 8.150 nan 0.000 0.449 83 L N -0.748 120.472 121.223 -0.005 0.000 2.610 83 L HA 0.071 4.404 4.340 -0.012 0.000 0.232 83 L C 1.393 178.315 176.870 0.087 0.000 1.149 83 L CA 0.158 55.024 54.840 0.042 0.000 0.872 83 L CB -0.152 41.955 42.059 0.079 0.000 0.992 83 L HN 0.358 nan 8.230 nan 0.000 0.447 84 L N -1.898 119.375 121.223 0.083 0.000 2.693 84 L HA 0.156 4.489 4.340 -0.012 0.000 0.235 84 L C 1.319 178.238 176.870 0.081 0.000 1.127 84 L CA -0.148 54.755 54.840 0.106 0.000 0.914 84 L CB 0.264 42.398 42.059 0.125 0.000 1.193 84 L HN 0.073 nan 8.230 nan 0.000 0.502 85 S N 0.201 115.936 115.700 0.059 0.000 2.573 85 S HA -0.031 4.432 4.470 -0.012 0.000 0.277 85 S C 1.591 176.236 174.600 0.076 0.000 1.346 85 S CA 0.245 58.475 58.200 0.051 0.000 1.034 85 S CB 1.043 64.261 63.200 0.030 0.000 0.879 85 S HN 0.410 nan 8.310 nan 0.000 0.528 86 S N 2.017 117.754 115.700 0.062 0.000 2.419 86 S HA -0.106 4.357 4.470 -0.012 0.000 0.233 86 S C 0.528 175.208 174.600 0.134 0.000 1.016 86 S CA 0.766 59.011 58.200 0.075 0.000 0.974 86 S CB -0.393 62.806 63.200 -0.002 0.000 0.786 86 S HN 0.816 nan 8.310 nan 0.000 0.492 87 D N 1.962 122.414 120.400 0.086 0.000 2.316 87 D HA 0.162 4.794 4.640 -0.012 0.000 0.245 87 D C 1.016 177.323 176.300 0.011 0.000 1.171 87 D CA -0.665 53.379 54.000 0.073 0.000 0.856 87 D CB 0.722 41.547 40.800 0.042 0.000 1.090 87 D HN 0.473 nan 8.370 nan 0.000 0.476 88 I N 1.001 121.537 120.570 -0.056 0.000 3.646 88 I HA -0.014 4.149 4.170 -0.012 0.000 0.301 88 I C 1.184 177.080 176.117 -0.368 0.000 1.276 88 I CA -0.201 60.974 61.300 -0.208 0.000 1.254 88 I CB -0.217 37.598 38.000 -0.309 0.000 1.020 88 I HN 0.097 nan 8.210 nan 0.000 0.473 89 T N 2.003 116.335 114.554 -0.371 0.000 2.624 89 T HA -0.255 4.088 4.350 -0.012 0.000 0.268 89 T C 2.156 176.733 174.700 -0.204 0.000 1.041 89 T CA 2.258 64.150 62.100 -0.346 0.000 1.159 89 T CB -0.325 68.497 68.868 -0.077 0.000 0.863 89 T HN 0.658 nan 8.240 nan 0.000 0.434 90 A N 1.091 123.838 122.820 -0.122 0.000 1.902 90 A HA -0.099 4.214 4.320 -0.012 0.000 0.217 90 A C 2.643 180.172 177.584 -0.090 0.000 1.181 90 A CA 2.041 54.031 52.037 -0.078 0.000 0.623 90 A CB -0.903 18.073 19.000 -0.040 0.000 0.818 90 A HN 0.443 nan 8.150 nan 0.000 0.443 91 S N -0.600 115.036 115.700 -0.106 0.000 2.368 91 S HA -0.118 4.345 4.470 -0.012 0.000 0.225 91 S C 1.889 176.391 174.600 -0.164 0.000 1.030 91 S CA 1.421 59.564 58.200 -0.095 0.000 0.999 91 S CB -0.373 62.779 63.200 -0.080 0.000 0.844 91 S HN 0.347 nan 8.310 nan 0.000 0.459 92 V N 2.734 122.491 119.914 -0.262 0.000 2.358 92 V HA -0.132 3.981 4.120 -0.012 0.000 0.246 92 V C 2.129 178.037 176.094 -0.311 0.000 1.047 92 V CA 1.435 63.524 62.300 -0.351 0.000 1.035 92 V CB -0.747 30.824 31.823 -0.420 0.000 0.658 92 V HN 0.406 nan 8.190 nan 0.000 0.452 93 N N -0.472 118.097 118.700 -0.218 0.000 2.104 93 N HA -0.196 4.537 4.740 -0.012 0.000 0.190 93 N C 1.859 177.288 175.510 -0.135 0.000 1.024 93 N CA 1.841 54.794 53.050 -0.162 0.000 0.853 93 N CB -0.835 37.599 38.487 -0.089 0.000 1.008 93 N HN 0.548 nan 8.380 nan 0.000 0.424 94 c N 0.798 119.336 118.600 -0.104 0.000 2.466 94 c HA 0.182 4.745 4.570 -0.012 0.000 0.278 94 c C 2.761 176.761 174.090 -0.150 0.000 1.288 94 c CA 0.854 57.136 56.329 -0.078 0.000 1.722 94 c CB -1.230 41.268 42.510 -0.020 0.000 2.017 94 c HN 0.469 nan 8.230 nan 0.000 0.488 95 A N 0.458 123.209 122.820 -0.114 0.000 1.940 95 A HA -0.226 4.087 4.320 -0.012 0.000 0.219 95 A C 2.179 179.734 177.584 -0.047 0.000 1.176 95 A CA 1.982 54.030 52.037 0.020 0.000 0.631 95 A CB -0.600 18.378 19.000 -0.036 0.000 0.814 95 A HN 0.769 nan 8.150 nan 0.000 0.446 96 K N -0.250 119.986 120.400 -0.274 0.000 2.097 96 K HA -0.149 4.164 4.320 -0.012 0.000 0.206 96 K C 2.056 178.650 176.600 -0.010 0.000 1.049 96 K CA 1.674 57.767 56.287 -0.323 0.000 0.933 96 K CB -0.157 31.964 32.500 -0.632 0.000 0.717 96 K HN 0.478 nan 8.250 nan 0.000 0.442 97 K N 0.696 121.058 120.400 -0.063 0.000 2.025 97 K HA -0.077 4.236 4.320 -0.012 0.000 0.207 97 K C 2.108 178.625 176.600 -0.140 0.000 1.049 97 K CA 1.237 57.515 56.287 -0.015 0.000 0.933 97 K CB -0.150 32.376 32.500 0.043 0.000 0.714 97 K HN 0.081 nan 8.250 nan 0.000 0.438 98 I N 0.544 120.830 120.570 -0.472 0.000 2.163 98 I HA -0.261 3.902 4.170 -0.012 0.000 0.243 98 I C 2.316 178.254 176.117 -0.298 0.000 1.085 98 I CA 1.002 61.817 61.300 -0.809 0.000 1.347 98 I CB -0.293 37.013 38.000 -1.157 0.000 1.044 98 I HN -0.017 nan 8.210 nan 0.000 0.408 99 V N -0.114 119.797 119.914 -0.005 0.000 2.913 99 V HA -0.171 3.942 4.120 -0.012 0.000 0.260 99 V C 2.093 178.269 176.094 0.135 0.000 1.098 99 V CA 1.896 64.275 62.300 0.132 0.000 1.121 99 V CB -0.101 31.952 31.823 0.384 0.000 0.714 99 V HN 0.369 nan 8.190 nan 0.000 0.487 100 S N -0.608 115.171 115.700 0.131 0.000 2.548 100 S HA -0.038 4.425 4.470 -0.012 0.000 0.215 100 S C 1.438 176.086 174.600 0.081 0.000 0.976 100 S CA 0.677 58.953 58.200 0.126 0.000 0.908 100 S CB -0.044 63.248 63.200 0.153 0.000 0.781 100 S HN 0.744 nan 8.310 nan 0.000 0.519 101 D N 1.030 121.465 120.400 0.059 0.000 2.219 101 D HA 0.034 4.667 4.640 -0.012 0.000 0.205 101 D C 1.502 177.816 176.300 0.023 0.000 0.970 101 D CA 1.439 55.480 54.000 0.069 0.000 0.851 101 D CB -0.041 40.832 40.800 0.122 0.000 0.943 101 D HN 0.456 nan 8.370 nan 0.000 0.488 102 G N -0.826 107.985 108.800 0.017 0.000 3.345 102 G HA2 -0.195 3.758 3.960 -0.012 0.000 0.199 102 G HA3 -0.195 3.758 3.960 -0.012 0.000 0.199 102 G C 0.898 175.807 174.900 0.015 0.000 1.057 102 G CA -0.023 45.084 45.100 0.011 0.000 0.865 102 G HN 0.148 nan 8.290 nan 0.000 0.449 103 N N 1.862 120.559 118.700 -0.005 0.000 2.270 103 N HA 0.396 5.129 4.740 -0.012 0.000 0.198 103 N C 1.508 177.026 175.510 0.014 0.000 1.117 103 N CA 1.432 54.485 53.050 0.006 0.000 0.845 103 N CB 0.660 39.135 38.487 -0.019 0.000 0.980 103 N HN 1.207 nan 8.380 nan 0.000 0.486 104 G N 1.715 110.524 108.800 0.014 0.000 2.574 104 G HA2 -0.354 3.599 3.960 -0.012 0.000 0.282 104 G HA3 -0.354 3.599 3.960 -0.012 0.000 0.282 104 G C 0.841 175.596 174.900 -0.242 0.000 1.257 104 G CA 0.347 45.450 45.100 0.004 0.000 0.956 104 G HN 0.251 nan 8.290 nan 0.000 0.560 105 M N 1.518 120.704 119.600 -0.689 0.000 2.686 105 M HA 0.012 4.485 4.480 -0.012 0.000 0.246 105 M C 2.012 178.130 176.300 -0.304 0.000 1.096 105 M CA 0.641 55.399 55.300 -0.904 0.000 1.076 105 M CB -0.403 30.731 32.600 -2.443 0.000 1.504 105 M HN 0.483 nan 8.290 nan 0.000 0.524 106 N N 1.140 119.829 118.700 -0.018 0.000 2.519 106 N HA -0.096 4.637 4.740 -0.012 0.000 0.186 106 N C 1.594 177.144 175.510 0.067 0.000 1.062 106 N CA 1.112 54.294 53.050 0.218 0.000 0.910 106 N CB -0.065 38.542 38.487 0.199 0.000 0.958 106 N HN 0.371 nan 8.380 nan 0.000 0.445 107 A N 0.226 122.969 122.820 -0.127 0.000 2.070 107 A HA -0.104 4.209 4.320 -0.012 0.000 0.220 107 A C 0.628 177.953 177.584 -0.433 0.000 1.159 107 A CA 0.515 52.333 52.037 -0.365 0.000 0.656 107 A CB -0.184 18.381 19.000 -0.726 0.000 0.800 107 A HN 0.292 nan 8.150 nan 0.000 0.453 108 W N 0.140 121.419 121.300 -0.034 0.000 2.283 108 W HA 0.385 5.038 4.660 -0.011 0.000 0.317 108 W C 0.588 177.176 176.519 0.116 0.000 1.042 108 W CA -0.910 56.451 57.345 0.027 0.000 1.348 108 W CB 1.008 30.457 29.460 -0.018 0.000 1.216 108 W HN -0.038 nan 8.180 nan 0.000 0.404 109 V N 3.607 123.655 119.914 0.224 0.000 2.380 109 V HA -0.347 3.766 4.120 -0.012 0.000 0.251 109 V C 2.274 178.466 176.094 0.163 0.000 1.063 109 V CA 2.745 65.143 62.300 0.164 0.000 1.055 109 V CB -0.932 30.950 31.823 0.099 0.000 0.657 109 V HN 0.680 nan 8.190 nan 0.000 0.455 110 A N -1.182 121.756 122.820 0.197 0.000 1.930 110 A HA -0.258 4.055 4.320 -0.012 0.000 0.217 110 A C 1.933 179.605 177.584 0.147 0.000 1.175 110 A CA 1.697 53.815 52.037 0.135 0.000 0.627 110 A CB -0.836 18.267 19.000 0.171 0.000 0.815 110 A HN 0.738 nan 8.150 nan 0.000 0.443 111 W N 0.799 122.138 121.300 0.065 0.000 2.335 111 W HA -0.213 4.439 4.660 -0.013 0.000 0.311 111 W C 2.411 178.935 176.519 0.007 0.000 1.213 111 W CA 2.199 59.543 57.345 -0.003 0.000 1.274 111 W CB -0.181 29.239 29.460 -0.067 0.000 1.148 111 W HN 0.305 nan 8.180 nan 0.000 0.498 112 R N 0.195 120.794 120.500 0.166 0.000 2.096 112 R HA -0.172 4.160 4.340 -0.012 0.000 0.235 112 R C 1.660 177.834 176.300 -0.210 0.000 1.127 112 R CA 1.891 57.938 56.100 -0.089 0.000 0.968 112 R CB -0.616 29.770 30.300 0.142 0.000 0.861 112 R HN 0.162 nan 8.270 nan 0.000 0.440 113 N N 0.021 118.650 118.700 -0.119 0.000 2.424 113 N HA -0.013 4.720 4.740 -0.012 0.000 0.178 113 N C 0.828 176.216 175.510 -0.203 0.000 1.060 113 N CA 0.800 53.767 53.050 -0.139 0.000 0.901 113 N CB 0.341 38.774 38.487 -0.090 0.000 0.979 113 N HN 0.311 nan 8.380 nan 0.000 0.451 114 R N -1.800 118.553 120.500 -0.245 0.000 2.556 114 R HA 0.327 4.659 4.340 -0.012 0.000 0.276 114 R C 0.802 177.009 176.300 -0.156 0.000 0.931 114 R CA 0.014 55.938 56.100 -0.292 0.000 1.061 114 R CB 0.529 30.463 30.300 -0.609 0.000 1.432 114 R HN 0.108 nan 8.270 nan 0.000 0.547 115 c N 0.446 118.874 118.600 -0.286 0.000 2.426 115 c HA 0.196 4.759 4.570 -0.012 0.000 0.436 115 c C 0.962 174.730 174.090 -0.535 0.000 1.380 115 c CA -0.399 55.741 56.329 -0.315 0.000 2.446 115 c CB 0.149 42.425 42.510 -0.390 0.000 2.794 115 c HN 0.245 nan 8.230 nan 0.000 0.559 116 K N 1.298 121.052 120.400 -1.077 0.000 2.491 116 K HA 0.291 4.604 4.320 -0.012 0.000 0.279 116 K C 1.106 177.474 176.600 -0.386 0.000 1.026 116 K CA 1.320 57.020 56.287 -0.979 0.000 1.070 116 K CB -0.207 31.575 32.500 -1.197 0.000 0.887 116 K HN 0.699 nan 8.250 nan 0.000 0.481 117 G N 2.456 111.137 108.800 -0.198 0.000 2.159 117 G HA2 -0.291 3.662 3.960 -0.012 0.000 0.256 117 G HA3 -0.291 3.662 3.960 -0.012 0.000 0.256 117 G C 0.161 175.031 174.900 -0.050 0.000 0.977 117 G CA 0.670 45.715 45.100 -0.092 0.000 0.652 117 G HN 0.854 nan 8.290 nan 0.000 0.531 118 T N -2.607 111.925 114.554 -0.036 0.000 2.922 118 T HA 0.561 4.904 4.350 -0.012 0.000 0.281 118 T C -0.079 174.667 174.700 0.076 0.000 1.005 118 T CA 0.208 62.325 62.100 0.029 0.000 0.982 118 T CB 1.985 70.898 68.868 0.075 0.000 1.158 118 T HN 0.067 nan 8.240 nan 0.000 0.566 119 D N 1.188 121.642 120.400 0.090 0.000 2.545 119 D HA 0.106 4.739 4.640 -0.012 0.000 0.227 119 D C 1.593 178.000 176.300 0.177 0.000 1.150 119 D CA -0.370 53.688 54.000 0.096 0.000 1.046 119 D CB -0.406 40.424 40.800 0.049 0.000 1.098 119 D HN 0.517 nan 8.370 nan 0.000 0.502 120 V N 1.208 121.258 119.914 0.228 0.000 2.759 120 V HA -0.146 3.967 4.120 -0.012 0.000 0.256 120 V C 2.043 178.360 176.094 0.373 0.000 1.080 120 V CA 0.957 63.488 62.300 0.384 0.000 1.101 120 V CB -0.432 31.566 31.823 0.291 0.000 0.698 120 V HN 0.405 nan 8.190 nan 0.000 0.477 121 Q N 1.473 121.403 119.800 0.216 0.000 2.226 121 Q HA -0.171 4.162 4.340 -0.012 0.000 0.204 121 Q C 2.175 178.255 176.000 0.132 0.000 0.975 121 Q CA 2.086 57.989 55.803 0.166 0.000 0.866 121 Q CB -0.404 28.397 28.738 0.105 0.000 0.915 121 Q HN 0.746 nan 8.270 nan 0.000 0.440 122 A N -0.353 122.510 122.820 0.072 0.000 2.032 122 A HA -0.182 4.130 4.320 -0.012 0.000 0.221 122 A C 1.556 179.058 177.584 -0.136 0.000 1.165 122 A CA 1.229 53.217 52.037 -0.082 0.000 0.645 122 A CB -1.139 17.739 19.000 -0.203 0.000 0.807 122 A HN 0.568 nan 8.150 nan 0.000 0.453 123 W N -0.126 121.211 121.300 0.061 0.000 2.595 123 W HA 0.099 4.750 4.660 -0.014 0.000 0.257 123 W C 1.704 178.258 176.519 0.058 0.000 1.267 123 W CA 0.893 58.278 57.345 0.067 0.000 1.300 123 W CB -0.140 29.368 29.460 0.080 0.000 1.120 123 W HN 0.524 nan 8.180 nan 0.000 0.618 124 I N -0.423 120.278 120.570 0.218 0.000 4.082 124 I HA 0.343 4.506 4.170 -0.012 0.000 0.337 124 I C 0.931 177.094 176.117 0.077 0.000 1.352 124 I CA -0.701 60.684 61.300 0.140 0.000 1.097 124 I CB -0.324 37.758 38.000 0.136 0.000 1.048 124 I HN -0.321 nan 8.210 nan 0.000 0.393 125 R N 2.066 122.596 120.500 0.050 0.000 2.623 125 R HA 0.511 4.844 4.340 -0.012 0.000 0.271 125 R C 0.947 177.254 176.300 0.012 0.000 1.043 125 R CA 0.527 56.639 56.100 0.019 0.000 1.083 125 R CB -0.342 29.954 30.300 -0.008 0.000 0.974 125 R HN 0.439 nan 8.270 nan 0.000 0.436 126 G N 0.692 109.499 108.800 0.011 0.000 2.205 126 G HA2 -0.315 3.638 3.960 -0.012 0.000 0.261 126 G HA3 -0.315 3.638 3.960 -0.012 0.000 0.261 126 G C 0.015 174.924 174.900 0.014 0.000 0.980 126 G CA 0.254 45.359 45.100 0.009 0.000 0.632 126 G HN 0.826 nan 8.290 nan 0.000 0.533 127 c N 0.465 119.078 118.600 0.022 0.000 2.463 127 c HA 0.653 5.216 4.570 -0.012 0.000 0.380 127 c C 1.171 175.272 174.090 0.018 0.000 1.264 127 c CA -0.740 55.602 56.329 0.022 0.000 2.161 127 c CB 1.021 43.549 42.510 0.030 0.000 2.515 127 c HN 0.551 nan 8.230 nan 0.000 0.565 128 R N 2.162 122.670 120.500 0.014 0.000 2.325 128 R HA 0.454 4.787 4.340 -0.012 0.000 0.323 128 R C -0.791 175.516 176.300 0.011 0.000 1.177 128 R CA -0.107 56.000 56.100 0.011 0.000 1.018 128 R CB -0.298 30.007 30.300 0.008 0.000 1.070 128 R HN 0.528 nan 8.270 nan 0.000 0.495 129 L N 0.000 121.231 121.223 0.014 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.848 54.840 0.013 0.000 0.813 129 L CB 0.000 42.072 42.059 0.022 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502