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 2z6w_1_B DATA FIRST_RESID 2 DATA SEQUENCE GNPLVYLDVD ANGKPLGRVV LELKADVVPK TAENFRALCT GEKGFGYKGS DATA SEQUENCE TFHRVIPSFM CQAGDFTNHN GTGGKSIYGS RFPDENFTLK HVGPGVLSMA DATA SEQUENCE NAGPNTNGSQ FFICTIKTDW LDGKHVVFGH VIEGMDVVKK IESFGSKSGR DATA SEQUENCE TSKKIVITDC GQLS 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 2 G C 0.000 174.907 174.900 0.011 0.000 0.946 2 G CA 0.000 45.107 45.100 0.011 0.000 0.502 3 N N 1.916 120.622 118.700 0.010 0.000 1.417 3 N HA -0.110 4.629 4.740 -0.003 0.000 0.375 3 N C -2.393 173.120 175.510 0.004 0.000 1.210 3 N CA -0.096 52.957 53.050 0.005 0.000 0.781 3 N CB 0.897 39.378 38.487 -0.010 0.000 0.996 3 N HN 0.245 nan 8.380 nan 0.000 0.535 4 P HA 0.103 nan 4.420 nan 0.000 0.271 4 P C -0.344 176.965 177.300 0.015 0.000 1.218 4 P CA 0.098 63.213 63.100 0.025 0.000 0.780 4 P CB 0.767 32.496 31.700 0.048 0.000 0.901 5 L N 2.500 123.742 121.223 0.031 0.000 2.307 5 L HA 0.577 4.915 4.340 -0.003 0.000 0.284 5 L C 0.250 177.173 176.870 0.089 0.000 1.023 5 L CA -0.925 53.938 54.840 0.040 0.000 0.810 5 L CB 1.523 43.607 42.059 0.041 0.000 1.231 5 L HN 0.185 nan 8.230 nan 0.000 0.423 6 V N 0.588 120.566 119.914 0.107 0.000 3.126 6 V HA 0.683 4.801 4.120 -0.003 0.000 0.314 6 V C -1.185 175.021 176.094 0.187 0.000 1.138 6 V CA -0.810 61.567 62.300 0.129 0.000 1.034 6 V CB 1.863 33.767 31.823 0.135 0.000 1.075 6 V HN 0.663 nan 8.190 nan 0.000 0.442 7 Y N 0.268 120.622 120.300 0.090 0.000 2.545 7 Y HA 0.879 5.427 4.550 -0.003 0.000 0.348 7 Y C -1.431 174.534 175.900 0.109 0.000 1.002 7 Y CA -1.706 56.446 58.100 0.087 0.000 1.039 7 Y CB 1.912 40.408 38.460 0.060 0.000 1.271 7 Y HN 0.651 nan 8.280 nan 0.000 0.467 8 L N 3.875 125.251 121.223 0.254 0.000 2.349 8 L HA 0.429 4.768 4.340 -0.003 0.000 0.278 8 L C -1.220 175.839 176.870 0.314 0.000 0.996 8 L CA -0.822 54.156 54.840 0.229 0.000 0.825 8 L CB 1.686 43.914 42.059 0.282 0.000 1.243 8 L HN 0.667 nan 8.230 nan 0.000 0.412 9 D N 2.917 123.510 120.400 0.322 0.000 2.198 9 D HA 0.446 5.084 4.640 -0.003 0.000 0.245 9 D C -0.333 176.080 176.300 0.189 0.000 1.079 9 D CA -0.028 54.115 54.000 0.238 0.000 0.854 9 D CB 2.592 43.530 40.800 0.231 0.000 1.148 9 D HN 0.222 nan 8.370 nan 0.000 0.456 10 V N -0.314 119.685 119.914 0.142 0.000 2.715 10 V HA 0.787 4.905 4.120 -0.003 0.000 0.310 10 V C -0.536 175.599 176.094 0.068 0.000 1.054 10 V CA -1.042 61.334 62.300 0.127 0.000 0.928 10 V CB 2.003 33.888 31.823 0.103 0.000 1.007 10 V HN 0.572 nan 8.190 nan 0.000 0.437 11 D N 1.687 122.124 120.400 0.060 0.000 2.581 11 D HA 0.802 5.441 4.640 -0.003 0.000 0.232 11 D C -0.703 175.595 176.300 -0.004 0.000 1.143 11 D CA -0.554 53.459 54.000 0.022 0.000 0.881 11 D CB 2.243 43.062 40.800 0.031 0.000 1.500 11 D HN 1.057 nan 8.370 nan 0.000 0.458 12 A N 1.429 124.225 122.820 -0.040 0.000 2.343 12 A HA 0.589 4.907 4.320 -0.003 0.000 0.316 12 A C 0.414 177.979 177.584 -0.032 0.000 1.104 12 A CA -0.625 51.378 52.037 -0.057 0.000 0.768 12 A CB 0.492 19.409 19.000 -0.139 0.000 1.213 12 A HN 0.938 nan 8.150 nan 0.000 0.456 13 N N 1.340 120.031 118.700 -0.015 0.000 2.708 13 N HA -0.254 4.485 4.740 -0.003 0.000 0.249 13 N C 0.988 176.497 175.510 -0.000 0.000 1.097 13 N CA 1.291 54.337 53.050 -0.006 0.000 0.710 13 N CB -0.630 37.851 38.487 -0.010 0.000 1.032 13 N HN 2.319 nan 8.380 nan 0.000 0.551 14 G N -0.747 108.056 108.800 0.006 0.000 2.162 14 G HA2 -0.293 3.666 3.960 -0.003 0.000 0.260 14 G HA3 -0.293 3.666 3.960 -0.003 0.000 0.260 14 G C -0.290 174.616 174.900 0.009 0.000 0.976 14 G CA 0.811 45.918 45.100 0.012 0.000 0.655 14 G HN 0.401 nan 8.290 nan 0.000 0.533 15 K N 1.171 121.572 120.400 0.001 0.000 2.235 15 K HA 0.452 4.770 4.320 -0.003 0.000 0.266 15 K C -2.445 174.154 176.600 -0.002 0.000 0.980 15 K CA -2.250 54.037 56.287 -0.001 0.000 0.849 15 K CB 2.377 34.873 32.500 -0.006 0.000 1.098 15 K HN 0.137 nan 8.250 nan 0.000 0.445 16 P HA 0.097 nan 4.420 nan 0.000 0.268 16 P C 0.209 177.509 177.300 0.000 0.000 1.204 16 P CA -0.035 63.072 63.100 0.011 0.000 0.768 16 P CB 0.791 32.500 31.700 0.015 0.000 0.842 17 L N 1.400 122.622 121.223 -0.001 0.000 2.556 17 L HA 0.375 4.713 4.340 -0.003 0.000 0.226 17 L C 1.316 178.188 176.870 0.003 0.000 1.089 17 L CA 0.552 55.385 54.840 -0.012 0.000 0.864 17 L CB -0.178 41.855 42.059 -0.044 0.000 1.067 17 L HN 0.680 nan 8.230 nan 0.000 0.477 18 G N 0.613 109.424 108.800 0.017 0.000 2.347 18 G HA2 -0.019 3.939 3.960 -0.003 0.000 0.341 18 G HA3 -0.019 3.939 3.960 -0.003 0.000 0.341 18 G C -1.524 173.405 174.900 0.047 0.000 1.287 18 G CA -0.896 44.218 45.100 0.023 0.000 0.984 18 G HN 0.037 nan 8.290 nan 0.000 0.526 19 R N -0.542 119.987 120.500 0.049 0.000 2.494 19 R HA 0.692 5.030 4.340 -0.003 0.000 0.305 19 R C -0.869 175.483 176.300 0.087 0.000 0.959 19 R CA -0.665 55.486 56.100 0.086 0.000 0.864 19 R CB 1.866 32.196 30.300 0.050 0.000 1.159 19 R HN 0.550 nan 8.270 nan 0.000 0.446 20 V N 5.110 125.103 119.914 0.131 0.000 2.398 20 V HA 0.373 4.492 4.120 -0.003 0.000 0.286 20 V C -0.379 175.801 176.094 0.144 0.000 1.026 20 V CA -0.739 61.630 62.300 0.116 0.000 0.868 20 V CB 1.684 33.584 31.823 0.129 0.000 0.982 20 V HN 0.504 nan 8.190 nan 0.000 0.443 21 V N 6.705 126.678 119.914 0.098 0.000 2.417 21 V HA 0.526 4.644 4.120 -0.003 0.000 0.291 21 V C -0.292 175.821 176.094 0.030 0.000 1.024 21 V CA -0.464 61.893 62.300 0.095 0.000 0.861 21 V CB 1.577 33.442 31.823 0.070 0.000 0.985 21 V HN 0.645 nan 8.190 nan 0.000 0.436 22 L N 3.976 125.206 121.223 0.012 0.000 2.341 22 L HA 0.576 4.914 4.340 -0.003 0.000 0.278 22 L C 0.025 176.813 176.870 -0.137 0.000 1.005 22 L CA -0.383 54.398 54.840 -0.099 0.000 0.818 22 L CB 2.112 44.097 42.059 -0.125 0.000 1.259 22 L HN 0.651 nan 8.230 nan 0.000 0.418 23 E N 3.839 123.868 120.200 -0.285 0.000 2.200 23 E HA 0.425 4.773 4.350 -0.003 0.000 0.283 23 E C -1.304 175.118 176.600 -0.297 0.000 1.015 23 E CA -0.580 55.644 56.400 -0.293 0.000 0.819 23 E CB 0.980 30.422 29.700 -0.430 0.000 1.081 23 E HN 0.474 nan 8.360 nan 0.000 0.397 24 L N 4.971 126.112 121.223 -0.138 0.000 2.282 24 L HA 0.327 4.666 4.340 -0.003 0.000 0.288 24 L C 0.432 177.288 176.870 -0.023 0.000 1.033 24 L CA -0.852 53.952 54.840 -0.061 0.000 0.807 24 L CB 1.204 43.305 42.059 0.069 0.000 1.209 24 L HN 0.367 nan 8.230 nan 0.000 0.423 25 K N 3.109 123.508 120.400 -0.002 0.000 2.480 25 K HA 0.167 4.486 4.320 -0.003 0.000 0.241 25 K C 1.013 177.643 176.600 0.050 0.000 1.261 25 K CA -0.118 56.182 56.287 0.021 0.000 1.193 25 K CB 0.678 33.192 32.500 0.023 0.000 1.598 25 K HN 0.754 nan 8.250 nan 0.000 0.278 26 A N 1.635 124.482 122.820 0.045 0.000 2.076 26 A HA -0.200 4.119 4.320 -0.003 0.000 0.220 26 A C 1.556 179.158 177.584 0.030 0.000 1.160 26 A CA 1.712 53.776 52.037 0.044 0.000 0.653 26 A CB -0.207 18.816 19.000 0.038 0.000 0.801 26 A HN 0.556 nan 8.150 nan 0.000 0.455 27 D N -0.704 119.711 120.400 0.025 0.000 2.310 27 D HA -0.058 4.581 4.640 -0.003 0.000 0.212 27 D C 1.262 177.573 176.300 0.019 0.000 0.965 27 D CA 1.522 55.533 54.000 0.020 0.000 0.879 27 D CB -0.300 40.511 40.800 0.018 0.000 0.921 27 D HN 0.301 nan 8.370 nan 0.000 0.510 28 V N -0.426 119.503 119.914 0.025 0.000 3.137 28 V HA 0.082 4.201 4.120 -0.003 0.000 0.236 28 V C 0.832 176.939 176.094 0.021 0.000 1.260 28 V CA 0.601 62.914 62.300 0.021 0.000 1.244 28 V CB 1.244 33.081 31.823 0.023 0.000 1.016 28 V HN 0.229 nan 8.190 nan 0.000 0.477 29 V N -1.266 118.671 119.914 0.039 0.000 2.384 29 V HA 0.436 4.555 4.120 -0.003 0.000 0.257 29 V C -1.694 174.429 176.094 0.050 0.000 0.969 29 V CA -1.266 61.060 62.300 0.042 0.000 0.910 29 V CB 0.688 32.554 31.823 0.071 0.000 1.150 29 V HN 0.181 nan 8.190 nan 0.000 0.481 30 P HA -0.112 nan 4.420 nan 0.000 0.216 30 P C 1.482 178.803 177.300 0.034 0.000 1.153 30 P CA 1.427 64.546 63.100 0.030 0.000 0.848 30 P CB 0.546 32.254 31.700 0.013 0.000 0.787 31 K N -0.507 119.898 120.400 0.009 0.000 2.026 31 K HA -0.076 4.243 4.320 -0.003 0.000 0.208 31 K C 2.222 178.870 176.600 0.079 0.000 1.048 31 K CA 2.008 58.291 56.287 -0.008 0.000 0.929 31 K CB -0.720 31.686 32.500 -0.156 0.000 0.713 31 K HN 0.139 nan 8.250 nan 0.000 0.439 32 T N 0.945 115.562 114.554 0.105 0.000 2.777 32 T HA -0.115 4.233 4.350 -0.003 0.000 0.266 32 T C 1.969 176.626 174.700 -0.071 0.000 1.040 32 T CA 1.277 63.435 62.100 0.095 0.000 1.141 32 T CB -0.219 68.676 68.868 0.046 0.000 0.868 32 T HN 0.305 nan 8.240 nan 0.000 0.444 33 A N 1.559 124.399 122.820 0.035 0.000 1.902 33 A HA -0.131 4.187 4.320 -0.003 0.000 0.217 33 A C 2.219 179.867 177.584 0.107 0.000 1.181 33 A CA 1.993 54.104 52.037 0.123 0.000 0.623 33 A CB -0.585 18.499 19.000 0.140 0.000 0.818 33 A HN 0.481 nan 8.150 nan 0.000 0.443 34 E N 0.642 120.882 120.200 0.067 0.000 2.106 34 E HA -0.204 4.144 4.350 -0.003 0.000 0.192 34 E C 1.791 178.368 176.600 -0.039 0.000 0.984 34 E CA 1.631 58.054 56.400 0.037 0.000 0.806 34 E CB -0.440 29.296 29.700 0.059 0.000 0.750 34 E HN 0.624 nan 8.360 nan 0.000 0.458 35 N N -0.694 117.950 118.700 -0.093 0.000 2.069 35 N HA -0.202 4.536 4.740 -0.003 0.000 0.191 35 N C 1.631 177.084 175.510 -0.095 0.000 1.031 35 N CA 1.690 54.589 53.050 -0.252 0.000 0.852 35 N CB -0.559 37.740 38.487 -0.313 0.000 1.018 35 N HN 0.276 nan 8.380 nan 0.000 0.423 36 F N 1.220 121.102 119.950 -0.114 0.000 2.134 36 F HA -0.006 4.519 4.527 -0.003 0.000 0.299 36 F C 2.612 178.424 175.800 0.019 0.000 1.097 36 F CA 1.245 59.258 58.000 0.022 0.000 1.264 36 F CB -0.302 38.766 39.000 0.113 0.000 1.001 36 F HN 0.017 nan 8.300 nan 0.000 0.479 37 R N 0.387 120.996 120.500 0.182 0.000 2.080 37 R HA -0.209 4.130 4.340 -0.003 0.000 0.236 37 R C 2.328 178.579 176.300 -0.082 0.000 1.137 37 R CA 1.590 57.732 56.100 0.071 0.000 0.943 37 R CB -0.773 29.571 30.300 0.072 0.000 0.846 37 R HN 0.368 nan 8.270 nan 0.000 0.431 38 A N 0.915 123.662 122.820 -0.121 0.000 1.933 38 A HA -0.103 4.216 4.320 -0.003 0.000 0.218 38 A C 2.209 179.635 177.584 -0.264 0.000 1.175 38 A CA 1.111 53.044 52.037 -0.174 0.000 0.628 38 A CB -0.428 18.461 19.000 -0.186 0.000 0.814 38 A HN 0.361 nan 8.150 nan 0.000 0.444 39 L N -1.041 119.956 121.223 -0.375 0.000 2.201 39 L HA -0.187 4.152 4.340 -0.003 0.000 0.212 39 L C 2.472 179.009 176.870 -0.554 0.000 1.105 39 L CA 0.680 55.142 54.840 -0.629 0.000 0.775 39 L CB -0.547 40.879 42.059 -1.056 0.000 0.913 39 L HN 0.479 nan 8.230 nan 0.000 0.440 40 C N -0.610 118.467 119.300 -0.372 0.000 2.466 40 C HA -0.113 4.345 4.460 -0.003 0.000 0.278 40 C C 3.026 177.880 174.990 -0.227 0.000 1.288 40 C CA 1.399 60.266 59.018 -0.251 0.000 1.722 40 C CB -0.853 26.753 27.740 -0.224 0.000 2.017 40 C HN 0.646 nan 8.230 nan 0.000 0.488 41 T N -2.180 112.258 114.554 -0.193 0.000 3.023 41 T HA 0.226 4.574 4.350 -0.003 0.000 0.266 41 T C 1.631 176.237 174.700 -0.156 0.000 1.093 41 T CA 1.501 63.513 62.100 -0.146 0.000 1.129 41 T CB -0.353 68.452 68.868 -0.105 0.000 0.899 41 T HN 0.951 nan 8.240 nan 0.000 0.491 42 G N 2.196 110.871 108.800 -0.208 0.000 2.148 42 G HA2 -0.353 3.605 3.960 -0.003 0.000 0.254 42 G HA3 -0.353 3.605 3.960 -0.003 0.000 0.254 42 G C 0.672 175.460 174.900 -0.187 0.000 0.981 42 G CA 0.660 45.630 45.100 -0.216 0.000 0.670 42 G HN 0.802 nan 8.290 nan 0.000 0.528 43 E N -0.370 119.733 120.200 -0.161 0.000 2.274 43 E HA 0.002 4.351 4.350 -0.003 0.000 0.194 43 E C 1.391 177.903 176.600 -0.146 0.000 0.996 43 E CA 0.766 57.086 56.400 -0.133 0.000 0.840 43 E CB -0.042 29.594 29.700 -0.106 0.000 0.772 43 E HN 0.301 nan 8.360 nan 0.000 0.491 44 K N 0.265 120.564 120.400 -0.169 0.000 2.593 44 K HA 0.187 4.505 4.320 -0.003 0.000 0.208 44 K C 0.745 177.170 176.600 -0.291 0.000 1.051 44 K CA 0.390 56.574 56.287 -0.172 0.000 1.111 44 K CB 1.092 33.522 32.500 -0.117 0.000 0.849 44 K HN 0.348 nan 8.250 nan 0.000 0.479 45 G N 1.317 109.924 108.800 -0.321 0.000 2.990 45 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.225 45 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.225 45 G C 0.187 174.796 174.900 -0.485 0.000 1.304 45 G CA -0.173 44.663 45.100 -0.441 0.000 0.816 45 G HN 0.259 nan 8.290 nan 0.000 0.528 46 F N 2.313 122.078 119.950 -0.309 0.000 2.506 46 F HA 0.517 5.043 4.527 -0.003 0.000 0.351 46 F C 1.255 176.570 175.800 -0.809 0.000 1.136 46 F CA 0.915 58.570 58.000 -0.575 0.000 1.298 46 F CB 1.125 39.870 39.000 -0.425 0.000 1.145 46 F HN 0.687 nan 8.300 nan 0.000 0.593 47 G N 0.973 109.154 108.800 -1.030 0.000 2.488 47 G HA2 0.274 4.233 3.960 -0.003 0.000 0.301 47 G HA3 0.274 4.233 3.960 -0.003 0.000 0.301 47 G C -1.100 173.340 174.900 -0.767 0.000 1.339 47 G CA -0.710 43.828 45.100 -0.936 0.000 0.803 47 G HN 0.336 nan 8.290 nan 0.000 0.482 48 Y N 0.307 120.449 120.300 -0.264 0.000 2.516 48 Y HA 0.214 4.763 4.550 -0.002 0.000 0.291 48 Y C 1.930 177.832 175.900 0.003 0.000 1.131 48 Y CA 0.292 58.372 58.100 -0.033 0.000 1.281 48 Y CB 0.131 38.571 38.460 -0.034 0.000 1.013 48 Y HN 0.361 nan 8.280 nan 0.000 0.554 49 K N 0.497 120.939 120.400 0.070 0.000 2.472 49 K HA 0.172 4.490 4.320 -0.003 0.000 0.280 49 K C 1.202 177.877 176.600 0.124 0.000 1.028 49 K CA 1.097 57.431 56.287 0.078 0.000 1.045 49 K CB -0.172 32.336 32.500 0.013 0.000 0.902 49 K HN 0.518 nan 8.250 nan 0.000 0.478 50 G N 2.087 110.978 108.800 0.153 0.000 2.199 50 G HA2 -0.301 3.658 3.960 -0.003 0.000 0.254 50 G HA3 -0.301 3.658 3.960 -0.003 0.000 0.254 50 G C 0.195 175.263 174.900 0.280 0.000 0.982 50 G CA 0.379 45.588 45.100 0.181 0.000 0.632 50 G HN 0.742 nan 8.290 nan 0.000 0.529 51 S N 0.695 116.571 115.700 0.293 0.000 2.584 51 S HA 0.603 5.072 4.470 -0.003 0.000 0.270 51 S C 0.902 175.621 174.600 0.198 0.000 1.346 51 S CA 1.166 59.531 58.200 0.275 0.000 1.018 51 S CB 0.621 64.012 63.200 0.319 0.000 0.899 51 S HN 1.459 nan 8.310 nan 0.000 0.542 52 T N 0.632 115.280 114.554 0.158 0.000 2.942 52 T HA 0.585 4.933 4.350 -0.003 0.000 0.289 52 T C -0.566 174.148 174.700 0.023 0.000 1.044 52 T CA -0.691 61.499 62.100 0.150 0.000 1.023 52 T CB 0.563 69.542 68.868 0.186 0.000 1.123 52 T HN 0.375 nan 8.240 nan 0.000 0.512 53 F N 3.113 123.097 119.950 0.058 0.000 2.509 53 F HA 0.214 4.740 4.527 -0.002 0.000 0.350 53 F C 2.005 177.790 175.800 -0.024 0.000 1.220 53 F CA -0.445 57.535 58.000 -0.033 0.000 1.151 53 F CB 0.152 39.128 39.000 -0.039 0.000 1.379 53 F HN 0.754 nan 8.300 nan 0.000 0.610 54 H N 1.835 120.923 119.070 0.029 0.000 2.551 54 H HA 0.205 4.760 4.556 -0.002 0.000 0.266 54 H C 0.388 175.744 175.328 0.046 0.000 0.964 54 H CA 0.041 56.111 56.048 0.038 0.000 1.180 54 H CB 0.391 30.151 29.762 -0.004 0.000 1.408 54 H HN 0.472 nan 8.280 nan 0.000 0.563 55 R N 0.849 121.098 120.500 -0.418 0.000 2.512 55 R HA 0.486 4.825 4.340 -0.003 0.000 0.291 55 R C -2.243 173.969 176.300 -0.146 0.000 1.097 55 R CA -0.459 55.496 56.100 -0.241 0.000 0.940 55 R CB 2.047 32.163 30.300 -0.305 0.000 1.198 55 R HN 0.027 nan 8.270 nan 0.000 0.429 56 V N 6.480 126.376 119.914 -0.030 0.000 2.668 56 V HA 0.500 4.618 4.120 -0.003 0.000 0.304 56 V C -0.586 175.528 176.094 0.032 0.000 1.071 56 V CA -0.618 61.685 62.300 0.004 0.000 0.894 56 V CB 2.124 33.977 31.823 0.051 0.000 1.008 56 V HN 0.679 nan 8.190 nan 0.000 0.425 57 I N 6.143 126.740 120.570 0.045 0.000 2.439 57 I HA 0.391 4.559 4.170 -0.003 0.000 0.283 57 I C -2.621 173.572 176.117 0.127 0.000 1.023 57 I CA -2.059 59.312 61.300 0.119 0.000 1.100 57 I CB 2.632 40.790 38.000 0.262 0.000 1.238 57 I HN 0.389 nan 8.210 nan 0.000 0.445 58 P HA -0.038 nan 4.420 nan 0.000 0.266 58 P C 0.557 177.926 177.300 0.115 0.000 1.195 58 P CA 0.476 63.618 63.100 0.072 0.000 0.768 58 P CB 0.530 32.249 31.700 0.031 0.000 0.838 59 S N 0.335 116.104 115.700 0.115 0.000 3.561 59 S HA -0.263 4.205 4.470 -0.003 0.000 0.318 59 S C 0.272 175.036 174.600 0.273 0.000 1.181 59 S CA 1.305 59.592 58.200 0.145 0.000 0.916 59 S CB -2.623 60.637 63.200 0.100 0.000 0.966 59 S HN 0.463 nan 8.310 nan 0.000 0.550 60 F N 0.653 120.649 119.950 0.077 0.000 1.885 60 F HA 0.727 5.252 4.527 -0.004 0.000 0.228 60 F C -0.159 175.699 175.800 0.097 0.000 1.217 60 F CA 0.868 58.932 58.000 0.107 0.000 1.307 60 F CB 0.155 39.217 39.000 0.103 0.000 1.822 60 F HN 0.654 nan 8.300 nan 0.000 0.336 61 M N 0.114 119.567 119.600 -0.245 0.000 2.895 61 M HA 0.525 5.003 4.480 -0.003 0.000 0.271 61 M C -2.072 174.125 176.300 -0.171 0.000 1.174 61 M CA -1.099 54.014 55.300 -0.312 0.000 0.816 61 M CB 1.736 33.947 32.600 -0.648 0.000 1.647 61 M HN 0.001 nan 8.290 nan 0.000 0.506 62 C N 1.398 120.681 119.300 -0.029 0.000 2.345 62 C HA 0.821 5.279 4.460 -0.003 0.000 0.323 62 C C -0.592 174.478 174.990 0.133 0.000 1.276 62 C CA -0.366 58.699 59.018 0.079 0.000 1.543 62 C CB 1.063 28.869 27.740 0.109 0.000 2.211 62 C HN 0.872 nan 8.230 nan 0.000 0.493 63 Q N 1.982 121.758 119.800 -0.040 0.000 2.309 63 Q HA 0.791 5.129 4.340 -0.003 0.000 0.264 63 Q C -0.711 174.917 176.000 -0.619 0.000 1.008 63 Q CA -0.171 55.449 55.803 -0.304 0.000 0.853 63 Q CB 1.806 30.325 28.738 -0.365 0.000 1.314 63 Q HN 0.952 nan 8.270 nan 0.000 0.448 64 A N 1.202 123.460 122.820 -0.937 0.000 2.568 64 A HA 0.812 5.130 4.320 -0.003 0.000 0.291 64 A C 0.090 177.262 177.584 -0.686 0.000 1.159 64 A CA -0.045 51.385 52.037 -1.012 0.000 0.679 64 A CB 1.070 18.896 19.000 -1.958 0.000 1.285 64 A HN 1.254 nan 8.150 nan 0.000 0.428 65 G N -0.379 108.248 108.800 -0.288 0.000 2.168 65 G HA2 -0.098 3.860 3.960 -0.003 0.000 0.197 65 G HA3 -0.098 3.860 3.960 -0.003 0.000 0.197 65 G C -0.229 174.733 174.900 0.104 0.000 0.997 65 G CA 0.456 45.656 45.100 0.167 0.000 0.658 65 G HN 1.129 nan 8.290 nan 0.000 0.513 66 D N 0.887 121.217 120.400 -0.117 0.000 2.402 66 D HA 0.441 5.079 4.640 -0.003 0.000 0.235 66 D C 1.336 177.408 176.300 -0.380 0.000 1.226 66 D CA -0.743 53.049 54.000 -0.347 0.000 0.918 66 D CB -0.608 39.931 40.800 -0.435 0.000 1.043 66 D HN 0.396 nan 8.370 nan 0.000 0.506 67 F N 0.961 120.771 119.950 -0.234 0.000 2.695 67 F HA 0.182 4.707 4.527 -0.003 0.000 0.303 67 F C 1.749 177.324 175.800 -0.375 0.000 1.091 67 F CA 0.094 57.876 58.000 -0.364 0.000 1.300 67 F CB -0.191 38.774 39.000 -0.058 0.000 1.071 67 F HN 0.204 nan 8.300 nan 0.000 0.578 68 T N -2.622 111.691 114.554 -0.402 0.000 3.021 68 T HA 0.147 4.495 4.350 -0.003 0.000 0.245 68 T C 1.234 175.880 174.700 -0.089 0.000 1.028 68 T CA 0.981 63.003 62.100 -0.130 0.000 1.139 68 T CB -0.605 68.172 68.868 -0.153 0.000 0.884 68 T HN 0.395 nan 8.240 nan 0.000 0.457 69 N N -0.282 118.305 118.700 -0.189 0.000 2.273 69 N HA 0.181 4.919 4.740 -0.003 0.000 0.192 69 N C -0.547 174.968 175.510 0.009 0.000 1.132 69 N CA -0.082 52.933 53.050 -0.059 0.000 0.887 69 N CB 0.219 38.657 38.487 -0.082 0.000 1.048 69 N HN 0.414 nan 8.380 nan 0.000 0.490 70 H N 0.084 119.118 119.070 -0.060 0.000 2.741 70 H HA -0.131 4.423 4.556 -0.003 0.000 0.305 70 H C -0.194 175.094 175.328 -0.067 0.000 1.169 70 H CA 0.977 56.998 56.048 -0.045 0.000 1.144 70 H CB -1.635 28.131 29.762 0.007 0.000 1.397 70 H HN 0.543 nan 8.280 nan 0.000 0.409 71 N N -1.892 116.764 118.700 -0.074 0.000 2.116 71 N HA 0.208 4.946 4.740 -0.003 0.000 0.230 71 N C 1.348 176.754 175.510 -0.174 0.000 1.326 71 N CA 0.503 53.512 53.050 -0.069 0.000 0.867 71 N CB 0.618 39.092 38.487 -0.022 0.000 1.174 71 N HN 0.435 nan 8.380 nan 0.000 0.506 72 G N 0.166 108.713 108.800 -0.421 0.000 2.179 72 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.260 72 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.260 72 G C 0.919 175.646 174.900 -0.289 0.000 0.977 72 G CA 1.060 45.760 45.100 -0.666 0.000 0.641 72 G HN 0.784 nan 8.290 nan 0.000 0.533 73 T N -2.199 112.239 114.554 -0.193 0.000 3.044 73 T HA 0.553 4.901 4.350 -0.003 0.000 0.250 73 T C 1.456 176.077 174.700 -0.132 0.000 1.081 73 T CA 1.220 63.251 62.100 -0.116 0.000 1.040 73 T CB 0.813 69.637 68.868 -0.073 0.000 0.962 73 T HN 1.350 nan 8.240 nan 0.000 0.506 74 G N -0.197 108.484 108.800 -0.197 0.000 3.135 74 G HA2 0.679 4.637 3.960 -0.003 0.000 0.159 74 G HA3 0.679 4.637 3.960 -0.003 0.000 0.159 74 G C 0.180 174.901 174.900 -0.299 0.000 1.244 74 G CA -0.468 44.503 45.100 -0.215 0.000 0.965 74 G HN 1.120 nan 8.290 nan 0.000 0.599 75 G N -1.234 107.302 108.800 -0.440 0.000 2.555 75 G HA2 0.493 4.451 3.960 -0.003 0.000 0.686 75 G HA3 0.493 4.451 3.960 -0.003 0.000 0.686 75 G C -0.767 173.848 174.900 -0.475 0.000 1.275 75 G CA 0.104 44.791 45.100 -0.689 0.000 0.871 75 G HN 1.492 nan 8.290 nan 0.000 0.603 76 K N -1.801 118.296 120.400 -0.505 0.000 2.625 76 K HA 0.747 5.065 4.320 -0.003 0.000 0.284 76 K C -0.186 176.197 176.600 -0.362 0.000 0.984 76 K CA -0.301 55.755 56.287 -0.386 0.000 0.865 76 K CB 1.258 33.441 32.500 -0.529 0.000 1.468 76 K HN 1.766 nan 8.250 nan 0.000 0.407 77 S N 0.409 115.960 115.700 -0.248 0.000 2.713 77 S HA 0.353 4.821 4.470 -0.003 0.000 0.283 77 S C 1.340 175.720 174.600 -0.366 0.000 1.161 77 S CA -0.715 57.364 58.200 -0.203 0.000 0.999 77 S CB 0.426 63.663 63.200 0.061 0.000 1.039 77 S HN 0.825 nan 8.310 nan 0.000 0.548 78 I N -1.808 118.477 120.570 -0.476 0.000 3.334 78 I HA 0.106 4.275 4.170 -0.003 0.000 0.282 78 I C 0.359 176.203 176.117 -0.455 0.000 1.313 78 I CA 0.714 61.765 61.300 -0.414 0.000 1.396 78 I CB -0.517 37.163 38.000 -0.533 0.000 1.054 78 I HN 0.581 nan 8.210 nan 0.000 0.495 79 Y N 1.952 122.167 120.300 -0.142 0.000 2.467 79 Y HA 0.628 5.176 4.550 -0.003 0.000 0.250 79 Y C 1.252 177.137 175.900 -0.025 0.000 1.155 79 Y CA -0.277 57.756 58.100 -0.111 0.000 1.249 79 Y CB 0.247 38.577 38.460 -0.217 0.000 1.146 79 Y HN 0.338 nan 8.280 nan 0.000 0.524 80 G N -0.754 108.100 108.800 0.089 0.000 2.359 80 G HA2 -0.084 3.874 3.960 -0.003 0.000 0.303 80 G HA3 -0.084 3.874 3.960 -0.003 0.000 0.303 80 G C 0.370 175.288 174.900 0.031 0.000 1.293 80 G CA -0.256 44.892 45.100 0.079 0.000 0.964 80 G HN -0.102 nan 8.290 nan 0.000 0.531 81 S N -0.741 114.975 115.700 0.026 0.000 2.442 81 S HA 0.016 4.484 4.470 -0.003 0.000 0.236 81 S C 1.120 175.735 174.600 0.026 0.000 1.007 81 S CA 2.509 60.705 58.200 -0.007 0.000 0.965 81 S CB -0.466 62.735 63.200 0.002 0.000 0.773 81 S HN 1.416 nan 8.310 nan 0.000 0.504 82 R N -0.383 120.173 120.500 0.094 0.000 2.747 82 R HA 0.592 4.930 4.340 -0.003 0.000 0.272 82 R C -1.242 175.225 176.300 0.279 0.000 1.032 82 R CA -1.320 54.859 56.100 0.132 0.000 0.896 82 R CB -0.332 29.988 30.300 0.032 0.000 1.253 82 R HN 0.197 nan 8.270 nan 0.000 0.461 83 F N -2.864 117.109 119.950 0.039 0.000 2.645 83 F HA 0.880 5.405 4.527 -0.003 0.000 0.310 83 F C -2.967 172.829 175.800 -0.006 0.000 1.102 83 F CA -2.846 55.170 58.000 0.027 0.000 0.952 83 F CB 1.353 40.404 39.000 0.084 0.000 1.326 83 F HN 0.375 nan 8.300 nan 0.000 0.456 84 P HA 0.114 nan 4.420 nan 0.000 0.272 84 P C -0.987 176.202 177.300 -0.184 0.000 1.230 84 P CA -0.099 62.958 63.100 -0.073 0.000 0.788 84 P CB 0.540 32.229 31.700 -0.018 0.000 0.949 85 D N 1.525 121.810 120.400 -0.193 0.000 2.382 85 D HA -0.052 4.586 4.640 -0.003 0.000 0.259 85 D C 1.143 177.263 176.300 -0.299 0.000 1.224 85 D CA 0.431 54.252 54.000 -0.298 0.000 0.894 85 D CB 0.584 41.188 40.800 -0.325 0.000 1.127 85 D HN 0.517 nan 8.370 nan 0.000 0.487 86 E N 2.640 122.693 120.200 -0.244 0.000 2.028 86 E HA -0.194 4.155 4.350 -0.003 0.000 0.191 86 E C 0.104 176.562 176.600 -0.236 0.000 0.988 86 E CA 0.954 57.258 56.400 -0.159 0.000 0.799 86 E CB 0.335 30.002 29.700 -0.054 0.000 0.755 86 E HN 0.643 nan 8.360 nan 0.000 0.447 87 N N -2.835 115.650 118.700 -0.359 0.000 3.046 87 N HA 0.116 4.855 4.740 -0.003 0.000 0.243 87 N C -1.364 173.819 175.510 -0.545 0.000 1.452 87 N CA -0.670 52.157 53.050 -0.371 0.000 0.882 87 N CB 0.093 38.500 38.487 -0.133 0.000 1.425 87 N HN -0.078 nan 8.380 nan 0.000 0.517 88 F N -0.456 119.514 119.950 0.032 0.000 2.908 88 F HA 0.415 4.941 4.527 -0.003 0.000 0.328 88 F C 1.416 177.233 175.800 0.029 0.000 1.211 88 F CA -0.557 57.468 58.000 0.041 0.000 1.291 88 F CB 0.206 39.238 39.000 0.053 0.000 0.962 88 F HN 0.554 nan 8.300 nan 0.000 0.505 89 T N 0.224 114.844 114.554 0.110 0.000 2.701 89 T HA -0.021 4.327 4.350 -0.003 0.000 0.263 89 T C 1.083 175.819 174.700 0.061 0.000 1.040 89 T CA 0.958 63.103 62.100 0.075 0.000 1.147 89 T CB -0.106 68.783 68.868 0.036 0.000 0.865 89 T HN 0.037 nan 8.240 nan 0.000 0.426 90 L N 1.963 123.209 121.223 0.037 0.000 2.397 90 L HA 0.258 4.596 4.340 -0.003 0.000 0.271 90 L C 0.356 177.209 176.870 -0.029 0.000 1.148 90 L CA -0.436 54.399 54.840 -0.009 0.000 0.825 90 L CB 0.459 42.495 42.059 -0.039 0.000 1.117 90 L HN 0.003 nan 8.230 nan 0.000 0.456 91 K N 0.916 121.288 120.400 -0.046 0.000 2.185 91 K HA 0.353 4.671 4.320 -0.003 0.000 0.240 91 K C -0.625 175.899 176.600 -0.126 0.000 0.983 91 K CA -0.912 55.359 56.287 -0.027 0.000 0.873 91 K CB 0.950 33.471 32.500 0.036 0.000 1.118 91 K HN 0.372 nan 8.250 nan 0.000 0.441 92 H N 0.696 119.752 119.070 -0.023 0.000 3.045 92 H HA 0.047 4.601 4.556 -0.003 0.000 0.254 92 H C 1.272 176.569 175.328 -0.053 0.000 1.747 92 H CA -0.209 55.806 56.048 -0.056 0.000 1.444 92 H CB -0.390 29.323 29.762 -0.082 0.000 1.778 92 H HN 0.318 nan 8.280 nan 0.000 0.544 93 V N -0.293 119.625 119.914 0.006 0.000 3.129 93 V HA 0.371 4.490 4.120 -0.003 0.000 0.259 93 V C 1.133 177.228 176.094 0.001 0.000 1.116 93 V CA 0.958 63.256 62.300 -0.002 0.000 1.127 93 V CB -0.297 31.503 31.823 -0.039 0.000 0.742 93 V HN 0.690 nan 8.190 nan 0.000 0.474 94 G N -0.889 107.912 108.800 0.002 0.000 2.315 94 G HA2 0.393 4.351 3.960 -0.003 0.000 0.294 94 G HA3 0.393 4.351 3.960 -0.003 0.000 0.294 94 G C -3.527 171.378 174.900 0.007 0.000 1.300 94 G CA -0.648 44.458 45.100 0.008 0.000 0.843 94 G HN 0.082 nan 8.290 nan 0.000 0.527 95 P HA 0.322 nan 4.420 nan 0.000 0.264 95 P C 1.052 178.350 177.300 -0.004 0.000 1.183 95 P CA 2.206 65.316 63.100 0.016 0.000 0.763 95 P CB 0.830 32.541 31.700 0.018 0.000 0.807 96 G N 0.870 109.670 108.800 0.000 0.000 2.195 96 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.246 96 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.246 96 G C 0.165 175.043 174.900 -0.036 0.000 0.984 96 G CA -0.155 44.943 45.100 -0.004 0.000 0.633 96 G HN 0.554 nan 8.290 nan 0.000 0.525 97 V N 1.428 121.300 119.914 -0.069 0.000 2.673 97 V HA 0.402 4.520 4.120 -0.003 0.000 0.303 97 V C 0.700 176.628 176.094 -0.276 0.000 1.046 97 V CA 0.470 62.677 62.300 -0.155 0.000 1.126 97 V CB 1.463 33.196 31.823 -0.151 0.000 0.934 97 V HN 0.546 nan 8.190 nan 0.000 0.487 98 L N 5.763 126.718 121.223 -0.448 0.000 2.287 98 L HA 0.722 5.060 4.340 -0.003 0.000 0.287 98 L C -0.138 176.179 176.870 -0.921 0.000 1.022 98 L CA 0.886 55.306 54.840 -0.701 0.000 0.814 98 L CB 1.566 43.073 42.059 -0.920 0.000 1.217 98 L HN 0.707 nan 8.230 nan 0.000 0.420 99 S N 4.916 120.136 115.700 -0.799 0.000 2.588 99 S HA 0.704 5.173 4.470 -0.003 0.000 0.275 99 S C -0.880 173.737 174.600 0.028 0.000 1.130 99 S CA -0.848 57.059 58.200 -0.488 0.000 0.855 99 S CB 1.183 63.914 63.200 -0.783 0.000 1.116 99 S HN 0.555 nan 8.310 nan 0.000 0.472 100 M N 3.192 123.068 119.600 0.460 0.000 2.162 100 M HA 0.414 4.893 4.480 -0.003 0.000 0.356 100 M C 0.597 177.340 176.300 0.739 0.000 1.303 100 M CA -0.403 55.223 55.300 0.543 0.000 1.116 100 M CB 0.334 33.122 32.600 0.313 0.000 1.632 100 M HN 0.816 nan 8.290 nan 0.000 0.469 101 A N 4.698 127.923 122.820 0.675 0.000 2.406 101 A HA 0.511 4.829 4.320 -0.003 0.000 0.243 101 A C 0.303 178.115 177.584 0.380 0.000 1.082 101 A CA -0.136 52.224 52.037 0.538 0.000 0.786 101 A CB 0.108 19.301 19.000 0.322 0.000 1.029 101 A HN 0.980 nan 8.150 nan 0.000 0.495 102 N N -2.103 116.785 118.700 0.313 0.000 3.364 102 N HA 0.592 5.330 4.740 -0.003 0.000 0.294 102 N C -0.808 174.761 175.510 0.098 0.000 1.562 102 N CA -0.053 53.074 53.050 0.129 0.000 0.862 102 N CB 1.022 39.518 38.487 0.016 0.000 1.691 102 N HN 0.855 nan 8.380 nan 0.000 0.572 103 A N -1.060 121.782 122.820 0.038 0.000 2.795 103 A HA 0.802 5.121 4.320 -0.003 0.000 0.282 103 A C 0.652 178.243 177.584 0.012 0.000 0.964 103 A CA 0.256 52.312 52.037 0.032 0.000 1.045 103 A CB -1.188 17.824 19.000 0.020 0.000 1.174 103 A HN 1.746 nan 8.150 nan 0.000 0.493 104 G N -0.105 108.692 108.800 -0.006 0.000 2.434 104 G HA2 0.115 4.073 3.960 -0.003 0.000 0.671 104 G HA3 0.115 4.073 3.960 -0.003 0.000 0.671 104 G C -3.413 171.469 174.900 -0.029 0.000 1.280 104 G CA -0.768 44.322 45.100 -0.018 0.000 0.975 104 G HN 0.140 nan 8.290 nan 0.000 0.510 105 P HA 0.219 nan 4.420 nan 0.000 0.265 105 P C 0.170 177.467 177.300 -0.005 0.000 1.193 105 P CA 0.492 63.601 63.100 0.014 0.000 0.765 105 P CB 0.180 31.899 31.700 0.030 0.000 0.823 106 N N 0.177 118.865 118.700 -0.019 0.000 2.740 106 N HA -0.137 4.601 4.740 -0.003 0.000 0.248 106 N C 0.004 175.469 175.510 -0.074 0.000 1.062 106 N CA 1.569 54.583 53.050 -0.059 0.000 0.704 106 N CB -1.965 36.508 38.487 -0.024 0.000 0.968 106 N HN 0.599 nan 8.380 nan 0.000 0.547 107 T N -4.248 110.249 114.554 -0.097 0.000 3.288 107 T HA 0.136 4.484 4.350 -0.003 0.000 0.293 107 T C 0.265 174.895 174.700 -0.117 0.000 1.008 107 T CA -0.591 61.463 62.100 -0.077 0.000 0.929 107 T CB 0.397 69.245 68.868 -0.035 0.000 1.152 107 T HN 0.056 nan 8.240 nan 0.000 0.517 108 N N 1.459 119.991 118.700 -0.279 0.000 2.458 108 N HA 0.348 5.087 4.740 -0.003 0.000 0.258 108 N C 0.749 176.161 175.510 -0.163 0.000 1.219 108 N CA 0.737 53.559 53.050 -0.380 0.000 0.902 108 N CB 1.472 39.317 38.487 -1.070 0.000 1.076 108 N HN 0.580 nan 8.380 nan 0.000 0.455 109 G N 0.250 109.068 108.800 0.031 0.000 2.710 109 G HA2 0.066 4.024 3.960 -0.003 0.000 0.198 109 G HA3 0.066 4.024 3.960 -0.003 0.000 0.198 109 G C 0.617 175.628 174.900 0.184 0.000 1.797 109 G CA 0.157 45.320 45.100 0.105 0.000 0.759 109 G HN 0.536 nan 8.290 nan 0.000 0.808 110 S N -0.882 114.887 115.700 0.115 0.000 2.593 110 S HA 0.284 4.753 4.470 -0.003 0.000 0.235 110 S C 0.725 175.623 174.600 0.496 0.000 1.059 110 S CA -0.115 58.255 58.200 0.284 0.000 0.953 110 S CB 0.179 63.470 63.200 0.151 0.000 0.897 110 S HN 0.386 nan 8.310 nan 0.000 0.507 111 Q N 1.167 121.143 119.800 0.292 0.000 2.373 111 Q HA 0.534 4.872 4.340 -0.003 0.000 0.255 111 Q C -0.795 175.485 176.000 0.467 0.000 0.980 111 Q CA -0.116 55.864 55.803 0.295 0.000 0.882 111 Q CB 0.649 29.474 28.738 0.145 0.000 1.249 111 Q HN 0.654 nan 8.270 nan 0.000 0.438 112 F N -0.345 119.779 119.950 0.290 0.000 2.685 112 F HA 0.785 5.310 4.527 -0.003 0.000 0.315 112 F C -1.393 174.601 175.800 0.323 0.000 1.126 112 F CA -1.584 56.624 58.000 0.347 0.000 0.950 112 F CB 1.112 40.354 39.000 0.404 0.000 1.360 112 F HN 0.418 nan 8.300 nan 0.000 0.469 113 F N -0.255 119.837 119.950 0.237 0.000 2.613 113 F HA 0.833 5.358 4.527 -0.004 0.000 0.310 113 F C -1.840 174.045 175.800 0.142 0.000 1.085 113 F CA -2.083 55.941 58.000 0.039 0.000 0.945 113 F CB 1.429 40.353 39.000 -0.125 0.000 1.298 113 F HN 0.478 nan 8.300 nan 0.000 0.455 114 I N 2.635 123.341 120.570 0.226 0.000 2.355 114 I HA 0.345 4.514 4.170 -0.003 0.000 0.288 114 I C -0.578 175.595 176.117 0.093 0.000 0.999 114 I CA -0.648 60.707 61.300 0.091 0.000 1.163 114 I CB 1.300 39.392 38.000 0.154 0.000 1.316 114 I HN 0.698 nan 8.210 nan 0.000 0.454 115 C N 3.472 122.804 119.300 0.053 0.000 2.652 115 C HA 0.178 4.637 4.460 -0.003 0.000 0.412 115 C C 1.898 176.922 174.990 0.056 0.000 1.294 115 C CA -0.168 58.903 59.018 0.087 0.000 2.127 115 C CB 0.438 28.239 27.740 0.102 0.000 2.691 115 C HN 0.885 nan 8.230 nan 0.000 0.615 116 T N -1.207 113.391 114.554 0.073 0.000 3.023 116 T HA 0.319 4.667 4.350 -0.003 0.000 0.253 116 T C 0.119 174.872 174.700 0.089 0.000 1.038 116 T CA 0.136 62.277 62.100 0.069 0.000 0.962 116 T CB -0.276 68.629 68.868 0.062 0.000 1.018 116 T HN 0.753 nan 8.240 nan 0.000 0.521 117 I N -2.835 117.808 120.570 0.123 0.000 3.191 117 I HA 0.612 4.781 4.170 -0.003 0.000 0.313 117 I C -0.809 175.374 176.117 0.109 0.000 1.193 117 I CA -1.837 59.537 61.300 0.124 0.000 0.968 117 I CB 2.089 40.193 38.000 0.173 0.000 1.262 117 I HN -0.230 nan 8.210 nan 0.000 0.456 118 K N 1.816 122.269 120.400 0.090 0.000 2.416 118 K HA 0.224 4.542 4.320 -0.003 0.000 0.283 118 K C -0.208 176.407 176.600 0.026 0.000 1.037 118 K CA 0.383 56.708 56.287 0.064 0.000 0.995 118 K CB 0.422 32.962 32.500 0.066 0.000 0.938 118 K HN 0.847 nan 8.250 nan 0.000 0.475 119 T N 1.185 115.658 114.554 -0.135 0.000 3.427 119 T HA 0.077 4.426 4.350 -0.003 0.000 0.306 119 T C 0.358 174.607 174.700 -0.751 0.000 1.733 119 T CA -0.710 60.947 62.100 -0.739 0.000 1.599 119 T CB 0.314 68.711 68.868 -0.785 0.000 0.964 119 T HN 0.690 nan 8.240 nan 0.000 0.701 120 D N 1.127 121.377 120.400 -0.251 0.000 2.310 120 D HA -0.149 4.490 4.640 -0.003 0.000 0.212 120 D C 1.405 177.686 176.300 -0.032 0.000 0.965 120 D CA 0.359 54.325 54.000 -0.056 0.000 0.879 120 D CB -0.494 40.351 40.800 0.075 0.000 0.921 120 D HN 0.844 nan 8.370 nan 0.000 0.510 121 W N 0.473 121.758 121.300 -0.025 0.000 2.699 121 W HA 0.198 4.855 4.660 -0.004 0.000 0.249 121 W C 1.188 177.680 176.519 -0.045 0.000 1.280 121 W CA -0.089 57.231 57.345 -0.040 0.000 1.345 121 W CB -0.566 28.856 29.460 -0.065 0.000 1.128 121 W HN -0.093 nan 8.180 nan 0.000 0.642 122 L N 0.953 121.841 121.223 -0.558 0.000 2.567 122 L HA 0.103 4.441 4.340 -0.003 0.000 0.225 122 L C 0.317 177.121 176.870 -0.110 0.000 1.119 122 L CA -0.039 54.557 54.840 -0.407 0.000 0.871 122 L CB -0.766 40.758 42.059 -0.892 0.000 1.036 122 L HN -0.223 nan 8.230 nan 0.000 0.459 123 D N 1.136 121.526 120.400 -0.017 0.000 2.455 123 D HA 0.232 4.871 4.640 -0.003 0.000 0.241 123 D C 1.291 177.562 176.300 -0.048 0.000 1.138 123 D CA 1.311 55.401 54.000 0.151 0.000 0.877 123 D CB 1.127 42.001 40.800 0.124 0.000 1.187 123 D HN 0.253 nan 8.370 nan 0.000 0.451 124 G N 2.135 110.806 108.800 -0.214 0.000 2.179 124 G HA2 -0.369 3.589 3.960 -0.003 0.000 0.260 124 G HA3 -0.369 3.589 3.960 -0.003 0.000 0.260 124 G C 1.014 175.137 174.900 -1.296 0.000 0.977 124 G CA 0.601 45.215 45.100 -0.811 0.000 0.641 124 G HN 0.539 nan 8.290 nan 0.000 0.533 125 K N -0.852 119.179 120.400 -0.616 0.000 2.474 125 K HA 0.195 4.513 4.320 -0.003 0.000 0.204 125 K C 0.239 176.726 176.600 -0.188 0.000 1.220 125 K CA -0.084 55.986 56.287 -0.362 0.000 0.966 125 K CB 0.703 33.135 32.500 -0.112 0.000 1.049 125 K HN 0.510 nan 8.250 nan 0.000 0.554 126 H N 0.532 119.781 119.070 0.298 0.000 2.600 126 H HA 0.246 4.801 4.556 -0.002 0.000 0.357 126 H C -0.867 174.815 175.328 0.590 0.000 1.106 126 H CA -0.781 55.564 56.048 0.495 0.000 1.193 126 H CB 2.412 32.513 29.762 0.565 0.000 1.594 126 H HN -0.240 nan 8.280 nan 0.000 0.526 127 V N 4.270 124.477 119.914 0.490 0.000 2.427 127 V HA 0.012 4.131 4.120 -0.003 0.000 0.268 127 V C 0.581 176.834 176.094 0.265 0.000 1.046 127 V CA -0.409 62.062 62.300 0.284 0.000 0.970 127 V CB 0.729 32.586 31.823 0.058 0.000 1.001 127 V HN 0.413 nan 8.190 nan 0.000 0.476 128 V N 7.014 126.980 119.914 0.087 0.000 2.583 128 V HA 0.261 4.380 4.120 -0.003 0.000 0.287 128 V C 0.482 176.608 176.094 0.053 0.000 1.051 128 V CA 0.176 62.411 62.300 -0.108 0.000 1.010 128 V CB 0.797 32.420 31.823 -0.334 0.000 0.988 128 V HN 0.943 nan 8.190 nan 0.000 0.478 129 F N 1.494 121.346 119.950 -0.162 0.000 2.960 129 F HA 0.799 5.325 4.527 -0.002 0.000 0.345 129 F C 0.350 176.050 175.800 -0.167 0.000 1.147 129 F CA -0.017 57.906 58.000 -0.128 0.000 1.099 129 F CB 0.117 39.063 39.000 -0.089 0.000 1.219 129 F HN 0.644 nan 8.300 nan 0.000 0.525 130 G N 0.368 108.840 108.800 -0.546 0.000 2.340 130 G HA2 0.498 4.456 3.960 -0.003 0.000 0.299 130 G HA3 0.498 4.456 3.960 -0.003 0.000 0.299 130 G C -2.180 172.524 174.900 -0.327 0.000 1.291 130 G CA -0.273 44.555 45.100 -0.453 0.000 0.841 130 G HN 0.791 nan 8.290 nan 0.000 0.500 131 H N -2.172 116.714 119.070 -0.307 0.000 3.037 131 H HA 0.564 5.119 4.556 -0.003 0.000 0.336 131 H C -1.263 173.968 175.328 -0.161 0.000 1.323 131 H CA -0.722 55.187 56.048 -0.231 0.000 1.159 131 H CB 1.020 30.684 29.762 -0.163 0.000 1.882 131 H HN 0.550 nan 8.280 nan 0.000 0.535 132 V N 2.765 122.684 119.914 0.009 0.000 2.655 132 V HA -0.033 4.085 4.120 -0.003 0.000 0.300 132 V C 1.698 177.839 176.094 0.077 0.000 1.044 132 V CA 0.658 62.961 62.300 0.005 0.000 1.095 132 V CB 0.193 32.031 31.823 0.024 0.000 0.952 132 V HN 0.732 nan 8.190 nan 0.000 0.485 133 I N 0.725 121.305 120.570 0.018 0.000 4.288 133 I HA 0.542 4.710 4.170 -0.003 0.000 0.331 133 I C 0.543 176.680 176.117 0.033 0.000 1.322 133 I CA 0.415 61.742 61.300 0.045 0.000 1.149 133 I CB 0.476 38.481 38.000 0.009 0.000 1.112 133 I HN 0.618 nan 8.210 nan 0.000 0.403 134 E N 0.668 120.884 120.200 0.027 0.000 2.352 134 E HA 0.477 4.826 4.350 -0.003 0.000 0.280 134 E C 0.038 176.656 176.600 0.029 0.000 0.930 134 E CA -0.275 56.140 56.400 0.026 0.000 0.765 134 E CB 1.868 31.581 29.700 0.022 0.000 1.219 134 E HN 0.313 nan 8.360 nan 0.000 0.434 135 G N 3.758 112.572 108.800 0.024 0.000 2.131 135 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.223 135 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.223 135 G C 0.834 175.744 174.900 0.018 0.000 0.990 135 G CA 0.340 45.455 45.100 0.023 0.000 0.671 135 G HN 0.432 nan 8.290 nan 0.000 0.521 136 M N 1.431 121.041 119.600 0.017 0.000 2.144 136 M HA -0.078 4.400 4.480 -0.003 0.000 0.260 136 M C 2.468 178.772 176.300 0.007 0.000 1.067 136 M CA 2.424 57.732 55.300 0.013 0.000 1.095 136 M CB -0.990 31.619 32.600 0.015 0.000 1.365 136 M HN 0.627 nan 8.290 nan 0.000 0.406 137 D N -0.331 120.074 120.400 0.008 0.000 2.149 137 D HA -0.122 4.517 4.640 -0.003 0.000 0.198 137 D C 1.929 178.231 176.300 0.004 0.000 0.990 137 D CA 1.258 55.263 54.000 0.008 0.000 0.839 137 D CB -1.041 39.765 40.800 0.010 0.000 0.948 137 D HN 0.271 nan 8.370 nan 0.000 0.460 138 V N 0.836 120.750 119.914 -0.000 0.000 2.358 138 V HA -0.202 3.917 4.120 -0.003 0.000 0.246 138 V C 2.958 179.023 176.094 -0.048 0.000 1.047 138 V CA 1.215 63.507 62.300 -0.014 0.000 1.035 138 V CB -0.424 31.394 31.823 -0.008 0.000 0.658 138 V HN 0.110 nan 8.190 nan 0.000 0.452 139 V N -0.086 119.801 119.914 -0.046 0.000 2.392 139 V HA -0.304 3.815 4.120 -0.003 0.000 0.249 139 V C 2.443 178.507 176.094 -0.050 0.000 1.059 139 V CA 2.046 64.303 62.300 -0.072 0.000 1.051 139 V CB -0.768 31.038 31.823 -0.027 0.000 0.658 139 V HN 0.550 nan 8.190 nan 0.000 0.455 140 K N -0.132 120.258 120.400 -0.017 0.000 2.097 140 K HA -0.143 4.176 4.320 -0.003 0.000 0.205 140 K C 2.249 178.856 176.600 0.011 0.000 1.050 140 K CA 1.143 57.429 56.287 -0.002 0.000 0.938 140 K CB -0.184 32.319 32.500 0.004 0.000 0.718 140 K HN 0.460 nan 8.250 nan 0.000 0.442 141 K N 0.885 121.300 120.400 0.026 0.000 2.009 141 K HA -0.127 4.191 4.320 -0.003 0.000 0.210 141 K C 2.148 178.841 176.600 0.154 0.000 1.049 141 K CA 1.420 57.763 56.287 0.094 0.000 0.929 141 K CB -0.269 32.286 32.500 0.091 0.000 0.714 141 K HN 0.094 nan 8.250 nan 0.000 0.440 142 I N 1.311 121.895 120.570 0.024 0.000 2.163 142 I HA -0.303 3.865 4.170 -0.003 0.000 0.243 142 I C 2.683 178.833 176.117 0.054 0.000 1.085 142 I CA 1.359 62.649 61.300 -0.017 0.000 1.347 142 I CB -0.336 37.465 38.000 -0.332 0.000 1.044 142 I HN 0.306 nan 8.210 nan 0.000 0.408 143 E N 1.059 121.260 120.200 0.002 0.000 2.097 143 E HA -0.293 4.056 4.350 -0.003 0.000 0.196 143 E C 2.203 178.808 176.600 0.008 0.000 1.000 143 E CA 1.912 58.318 56.400 0.010 0.000 0.804 143 E CB -0.033 29.669 29.700 0.003 0.000 0.740 143 E HN 0.546 nan 8.360 nan 0.000 0.454 144 S N -0.617 115.073 115.700 -0.017 0.000 2.469 144 S HA -0.113 4.355 4.470 -0.003 0.000 0.238 144 S C 1.268 175.665 174.600 -0.338 0.000 0.998 144 S CA 0.544 58.650 58.200 -0.157 0.000 0.957 144 S CB -0.379 62.702 63.200 -0.199 0.000 0.764 144 S HN 0.285 nan 8.310 nan 0.000 0.514 145 F N 2.193 122.134 119.950 -0.014 0.000 2.664 145 F HA 0.468 4.996 4.527 0.000 0.000 0.301 145 F C 1.587 177.390 175.800 0.005 0.000 1.126 145 F CA -0.362 57.636 58.000 -0.003 0.000 1.373 145 F CB -0.143 38.854 39.000 -0.005 0.000 1.042 145 F HN 0.319 nan 8.300 nan 0.000 0.535 146 G N -0.407 108.435 108.800 0.070 0.000 2.568 146 G HA2 0.568 4.527 3.960 -0.003 0.000 0.293 146 G HA3 0.568 4.527 3.960 -0.003 0.000 0.293 146 G C -0.664 174.254 174.900 0.030 0.000 1.347 146 G CA -0.143 44.994 45.100 0.061 0.000 1.039 146 G HN 0.189 nan 8.290 nan 0.000 0.523 147 S N -2.192 113.531 115.700 0.038 0.000 2.615 147 S HA 0.363 4.831 4.470 -0.003 0.000 0.269 147 S C 0.685 175.307 174.600 0.038 0.000 1.161 147 S CA -0.439 57.778 58.200 0.028 0.000 0.817 147 S CB 1.940 65.157 63.200 0.028 0.000 1.131 147 S HN 0.646 nan 8.310 nan 0.000 0.467 148 K N 0.767 121.183 120.400 0.027 0.000 2.103 148 K HA -0.129 4.190 4.320 -0.003 0.000 0.207 148 K C 2.001 178.621 176.600 0.034 0.000 1.048 148 K CA 2.030 58.334 56.287 0.027 0.000 0.930 148 K CB -0.484 32.020 32.500 0.007 0.000 0.716 148 K HN 0.722 nan 8.250 nan 0.000 0.444 149 S N -1.477 114.241 115.700 0.030 0.000 2.489 149 S HA 0.064 4.532 4.470 -0.003 0.000 0.228 149 S C 1.435 176.063 174.600 0.046 0.000 0.995 149 S CA 0.833 59.052 58.200 0.032 0.000 0.934 149 S CB 0.208 63.424 63.200 0.027 0.000 0.771 149 S HN 0.565 nan 8.310 nan 0.000 0.522 150 G N 1.371 110.202 108.800 0.052 0.000 2.213 150 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.236 150 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.236 150 G C 0.173 175.102 174.900 0.048 0.000 0.991 150 G CA 0.032 45.161 45.100 0.049 0.000 0.629 150 G HN 0.755 nan 8.290 nan 0.000 0.517 151 R N 1.959 122.491 120.500 0.054 0.000 2.570 151 R HA 0.404 4.743 4.340 -0.003 0.000 0.277 151 R C 0.997 177.343 176.300 0.075 0.000 1.039 151 R CA 0.903 57.041 56.100 0.064 0.000 1.065 151 R CB 0.129 30.462 30.300 0.056 0.000 0.964 151 R HN 0.421 nan 8.270 nan 0.000 0.428 152 T N 0.467 115.077 114.554 0.093 0.000 2.918 152 T HA 0.196 4.544 4.350 -0.003 0.000 0.283 152 T C 0.685 175.468 174.700 0.139 0.000 1.001 152 T CA -0.826 61.347 62.100 0.123 0.000 1.041 152 T CB 1.783 70.729 68.868 0.130 0.000 1.028 152 T HN 0.490 nan 8.240 nan 0.000 0.511 153 S N 0.845 116.673 115.700 0.212 0.000 2.540 153 S HA 0.217 4.685 4.470 -0.003 0.000 0.218 153 S C 0.331 175.064 174.600 0.221 0.000 0.977 153 S CA -0.420 57.919 58.200 0.231 0.000 0.918 153 S CB -0.372 62.991 63.200 0.270 0.000 0.806 153 S HN 0.871 nan 8.310 nan 0.000 0.496 154 K N 0.313 120.795 120.400 0.137 0.000 2.615 154 K HA 0.353 4.671 4.320 -0.003 0.000 0.291 154 K C -1.586 175.016 176.600 0.004 0.000 1.017 154 K CA -1.048 55.252 56.287 0.021 0.000 0.882 154 K CB 0.980 33.419 32.500 -0.101 0.000 1.522 154 K HN -0.162 nan 8.250 nan 0.000 0.412 155 K N 2.197 122.597 120.400 -0.001 0.000 2.292 155 K HA 0.246 4.564 4.320 -0.003 0.000 0.290 155 K C -0.994 175.613 176.600 0.011 0.000 1.083 155 K CA -0.357 55.947 56.287 0.029 0.000 0.918 155 K CB 0.141 32.662 32.500 0.035 0.000 1.089 155 K HN 0.483 nan 8.250 nan 0.000 0.473 156 I N 5.316 125.918 120.570 0.052 0.000 2.330 156 I HA 0.183 4.351 4.170 -0.003 0.000 0.289 156 I C -0.568 175.651 176.117 0.169 0.000 1.001 156 I CA -1.019 60.318 61.300 0.063 0.000 1.193 156 I CB 1.724 39.747 38.000 0.037 0.000 1.345 156 I HN 0.241 nan 8.210 nan 0.000 0.461 157 V N 7.249 127.248 119.914 0.142 0.000 2.547 157 V HA 0.381 4.499 4.120 -0.003 0.000 0.299 157 V C 0.303 176.517 176.094 0.200 0.000 1.040 157 V CA -0.699 61.699 62.300 0.164 0.000 0.913 157 V CB 2.164 34.053 31.823 0.110 0.000 0.992 157 V HN 0.477 nan 8.190 nan 0.000 0.449 158 I N 4.106 124.808 120.570 0.220 0.000 2.372 158 I HA 0.051 4.219 4.170 -0.003 0.000 0.298 158 I C 1.596 177.810 176.117 0.162 0.000 1.137 158 I CA 0.158 61.589 61.300 0.219 0.000 1.314 158 I CB 0.587 38.719 38.000 0.221 0.000 1.444 158 I HN 0.786 nan 8.210 nan 0.000 0.541 159 T N 2.871 117.511 114.554 0.144 0.000 2.708 159 T HA -0.129 4.220 4.350 -0.003 0.000 0.266 159 T C 0.499 175.265 174.700 0.109 0.000 1.037 159 T CA 1.144 63.312 62.100 0.113 0.000 1.146 159 T CB -0.122 68.807 68.868 0.103 0.000 0.865 159 T HN 0.584 nan 8.240 nan 0.000 0.435 160 D N -1.078 119.403 120.400 0.136 0.000 2.655 160 D HA 0.497 5.135 4.640 -0.003 0.000 0.229 160 D C -1.385 174.977 176.300 0.103 0.000 1.229 160 D CA -0.752 53.330 54.000 0.136 0.000 0.807 160 D CB 1.591 42.510 40.800 0.199 0.000 1.514 160 D HN 0.410 nan 8.370 nan 0.000 0.444 161 C N 0.497 119.746 119.300 -0.086 0.000 3.311 161 C HA 1.124 5.582 4.460 -0.003 0.000 0.325 161 C C 0.144 174.689 174.990 -0.742 0.000 1.352 161 C CA -0.031 58.677 59.018 -0.516 0.000 1.308 161 C CB 1.115 28.718 27.740 -0.230 0.000 1.619 161 C HN 0.897 nan 8.230 nan 0.000 0.469 162 G N 0.057 108.178 108.800 -1.131 0.000 2.325 162 G HA2 0.504 4.462 3.960 -0.003 0.000 0.295 162 G HA3 0.504 4.462 3.960 -0.003 0.000 0.295 162 G C -2.443 172.266 174.900 -0.317 0.000 1.274 162 G CA -0.379 44.392 45.100 -0.548 0.000 0.857 162 G HN 1.082 nan 8.290 nan 0.000 0.499 163 Q N -0.478 119.332 119.800 0.017 0.000 2.333 163 Q HA 0.663 5.001 4.340 -0.003 0.000 0.267 163 Q C 0.101 176.217 176.000 0.192 0.000 1.012 163 Q CA -0.728 55.132 55.803 0.096 0.000 0.824 163 Q CB 1.734 30.498 28.738 0.043 0.000 1.290 163 Q HN 0.435 nan 8.270 nan 0.000 0.449 164 L N 1.368 122.704 121.223 0.189 0.000 2.470 164 L HA 0.268 4.606 4.340 -0.003 0.000 0.219 164 L C 0.472 177.386 176.870 0.074 0.000 1.071 164 L CA 0.234 55.156 54.840 0.136 0.000 0.850 164 L CB 0.537 42.672 42.059 0.127 0.000 1.040 164 L HN 0.730 nan 8.230 nan 0.000 0.475 165 S N 0.000 115.738 115.700 0.063 0.000 2.498 165 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 165 S CA 0.000 58.224 58.200 0.039 0.000 1.107 165 S CB 0.000 63.217 63.200 0.029 0.000 0.593 165 S HN 0.000 nan 8.310 nan 0.000 0.517