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 3l74_1_R DATA FIRST_RESID 1 DATA SEQUENCE VHNDVTVPDF SAYRREDVMD ATTSSQTSSE DRKGFSYLVT ATACVATAYA DATA SEQUENCE AKNVVTQFIS SLSASADVLA LSKIEIKLSD IPEGKNVAFK WRGKPLFVRH DATA SEQUENCE RTQAEINQEA EVDVSKLRDP QHDLDRVKKP EWVILVGVCT HLGcVPIANS DATA SEQUENCE GDFGGYYCPc HGSHYDASGR IRKGPAPYNL EVPTYQFVGD DLVVVG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.102 176.094 0.013 0.000 1.182 1 V CA 0.000 62.318 62.300 0.031 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 H N 1.630 120.704 119.070 0.006 0.000 2.489 2 H HA -0.076 4.480 4.556 0.000 0.000 0.295 2 H C 1.231 176.563 175.328 0.008 0.000 1.082 2 H CA 2.086 58.139 56.048 0.007 0.000 1.295 2 H CB -0.340 29.427 29.762 0.008 0.000 1.380 2 H HN 0.786 nan 8.280 nan 0.000 0.548 3 N N 1.279 119.578 118.700 -0.669 0.000 2.289 3 N HA -0.112 4.628 4.740 0.000 0.000 0.184 3 N C 0.371 175.773 175.510 -0.181 0.000 1.016 3 N CA 1.183 53.956 53.050 -0.462 0.000 0.872 3 N CB -0.107 38.164 38.487 -0.360 0.000 0.973 3 N HN 0.461 nan 8.380 nan 0.000 0.433 4 D N 0.820 121.149 120.400 -0.118 0.000 2.323 4 D HA 0.084 4.724 4.640 0.000 0.000 0.239 4 D C -0.057 176.229 176.300 -0.025 0.000 1.129 4 D CA 0.151 54.118 54.000 -0.054 0.000 0.865 4 D CB 0.356 41.134 40.800 -0.037 0.000 0.913 4 D HN -0.040 nan 8.370 nan 0.000 0.517 5 V N 0.821 120.726 119.914 -0.016 0.000 2.459 5 V HA 0.495 4.615 4.120 0.000 0.000 0.295 5 V C 0.317 176.423 176.094 0.020 0.000 1.029 5 V CA -0.466 61.844 62.300 0.016 0.000 0.874 5 V CB 1.943 33.796 31.823 0.050 0.000 0.985 5 V HN 0.158 nan 8.190 nan 0.000 0.438 6 T N 1.056 115.623 114.554 0.022 0.000 2.916 6 T HA 0.631 4.981 4.350 0.000 0.000 0.305 6 T C -0.767 173.955 174.700 0.037 0.000 1.119 6 T CA -0.730 61.386 62.100 0.027 0.000 1.008 6 T CB 1.518 70.394 68.868 0.014 0.000 1.129 6 T HN 0.240 nan 8.240 nan 0.000 0.480 7 V N 3.871 123.820 119.914 0.059 0.000 2.521 7 V HA 0.245 4.365 4.120 0.000 0.000 0.286 7 V C -1.416 174.710 176.094 0.053 0.000 1.034 7 V CA -0.863 61.493 62.300 0.094 0.000 1.045 7 V CB -0.210 31.703 31.823 0.150 0.000 0.974 7 V HN 0.839 nan 8.190 nan 0.000 0.480 8 P HA 0.074 nan 4.420 nan 0.000 0.278 8 P C -0.707 176.486 177.300 -0.178 0.000 1.270 8 P CA -0.311 62.698 63.100 -0.153 0.000 0.800 8 P CB 0.311 31.832 31.700 -0.298 0.000 1.142 9 D N -0.721 119.547 120.400 -0.220 0.000 2.274 9 D HA 0.217 4.857 4.640 0.000 0.000 0.239 9 D C -0.947 175.232 176.300 -0.201 0.000 1.104 9 D CA -0.201 53.729 54.000 -0.117 0.000 0.840 9 D CB -0.110 40.654 40.800 -0.060 0.000 1.100 9 D HN 0.123 nan 8.370 nan 0.000 0.477 10 F N 2.306 122.318 119.950 0.103 0.000 2.983 10 F HA 0.188 4.715 4.527 0.000 0.000 0.307 10 F C 1.733 177.618 175.800 0.143 0.000 1.218 10 F CA -0.293 57.825 58.000 0.196 0.000 1.323 10 F CB 0.448 39.543 39.000 0.159 0.000 0.989 10 F HN 0.296 nan 8.300 nan 0.000 0.509 11 S N 0.216 116.010 115.700 0.156 0.000 2.436 11 S HA -0.066 4.404 4.470 0.000 0.000 0.228 11 S C 2.280 176.872 174.600 -0.014 0.000 1.014 11 S CA 0.832 59.074 58.200 0.070 0.000 0.950 11 S CB -0.018 63.194 63.200 0.019 0.000 0.784 11 S HN 0.455 nan 8.310 nan 0.000 0.504 12 A N -0.157 122.574 122.820 -0.147 0.000 2.239 12 A HA 0.091 4.411 4.320 0.000 0.000 0.209 12 A C 1.135 178.382 177.584 -0.562 0.000 1.171 12 A CA 0.846 52.634 52.037 -0.414 0.000 0.768 12 A CB -0.428 18.184 19.000 -0.646 0.000 0.790 12 A HN 0.603 nan 8.150 nan 0.000 0.478 13 Y N -1.636 118.723 120.300 0.099 0.000 2.476 13 Y HA 0.272 4.822 4.550 0.000 0.000 0.274 13 Y C 0.963 176.902 175.900 0.066 0.000 1.120 13 Y CA -0.859 57.299 58.100 0.097 0.000 1.214 13 Y CB 0.085 38.644 38.460 0.166 0.000 1.285 13 Y HN 0.026 nan 8.280 nan 0.000 0.520 14 R N 2.143 122.776 120.500 0.221 0.000 2.698 14 R HA 0.117 4.457 4.340 0.000 0.000 0.266 14 R C 0.153 176.492 176.300 0.066 0.000 1.026 14 R CA -0.056 56.118 56.100 0.123 0.000 1.102 14 R CB 0.416 30.779 30.300 0.105 0.000 0.978 14 R HN 0.135 nan 8.270 nan 0.000 0.436 15 R N 1.656 122.178 120.500 0.037 0.000 2.694 15 R HA -0.082 4.258 4.340 0.000 0.000 0.268 15 R C 1.397 177.697 176.300 0.000 0.000 1.061 15 R CA -0.165 55.940 56.100 0.009 0.000 1.133 15 R CB 0.438 30.734 30.300 -0.007 0.000 1.020 15 R HN 0.731 nan 8.270 nan 0.000 0.475 16 E N 1.790 121.979 120.200 -0.017 0.000 2.086 16 E HA -0.283 4.067 4.350 0.000 0.000 0.200 16 E C 0.416 177.007 176.600 -0.015 0.000 1.012 16 E CA 1.821 58.209 56.400 -0.019 0.000 0.812 16 E CB 0.104 29.784 29.700 -0.034 0.000 0.743 16 E HN 0.508 nan 8.360 nan 0.000 0.453 17 D N -0.058 120.329 120.400 -0.021 0.000 2.378 17 D HA -0.099 4.541 4.640 0.000 0.000 0.222 17 D C 1.302 177.598 176.300 -0.006 0.000 0.980 17 D CA 0.929 54.919 54.000 -0.016 0.000 0.907 17 D CB 0.408 41.195 40.800 -0.021 0.000 0.899 17 D HN 0.238 nan 8.370 nan 0.000 0.527 18 V N -2.403 117.511 119.914 -0.000 0.000 2.991 18 V HA 0.283 4.403 4.120 0.000 0.000 0.355 18 V C 1.288 177.393 176.094 0.020 0.000 1.384 18 V CA -0.323 61.981 62.300 0.008 0.000 1.171 18 V CB 0.526 32.353 31.823 0.005 0.000 1.190 18 V HN -0.184 nan 8.190 nan 0.000 0.540 19 M N 1.537 121.146 119.600 0.016 0.000 2.334 19 M HA 0.306 4.786 4.480 0.000 0.000 0.266 19 M C 0.753 177.065 176.300 0.020 0.000 1.082 19 M CA 1.220 56.533 55.300 0.022 0.000 1.141 19 M CB -0.036 32.571 32.600 0.012 0.000 1.380 19 M HN 0.564 nan 8.290 nan 0.000 0.440 20 D N 0.082 120.490 120.400 0.013 0.000 2.316 20 D HA 0.382 5.022 4.640 0.000 0.000 0.245 20 D C 0.865 177.174 176.300 0.014 0.000 1.171 20 D CA 0.289 54.296 54.000 0.011 0.000 0.856 20 D CB 1.238 42.041 40.800 0.005 0.000 1.090 20 D HN 0.279 nan 8.370 nan 0.000 0.476 21 A N 2.934 125.765 122.820 0.018 0.000 2.125 21 A HA -0.087 4.233 4.320 0.000 0.000 0.219 21 A C 1.696 179.289 177.584 0.015 0.000 1.156 21 A CA 1.635 53.684 52.037 0.020 0.000 0.671 21 A CB -0.511 18.503 19.000 0.023 0.000 0.794 21 A HN 0.641 nan 8.150 nan 0.000 0.459 22 T N -3.817 110.744 114.554 0.011 0.000 3.145 22 T HA 0.277 4.627 4.350 0.000 0.000 0.255 22 T C 0.239 174.943 174.700 0.006 0.000 1.039 22 T CA 0.255 62.360 62.100 0.008 0.000 0.928 22 T CB -0.143 68.728 68.868 0.006 0.000 1.029 22 T HN 0.095 nan 8.240 nan 0.000 0.554 23 T N 2.025 116.584 114.554 0.007 0.000 2.829 23 T HA 0.537 4.887 4.350 0.000 0.000 0.280 23 T C -0.107 174.597 174.700 0.005 0.000 0.999 23 T CA -0.532 61.571 62.100 0.005 0.000 0.983 23 T CB 1.716 70.585 68.868 0.003 0.000 0.968 23 T HN 0.276 nan 8.240 nan 0.000 0.446 24 S N 1.629 117.332 115.700 0.004 0.000 2.558 24 S HA 0.032 4.502 4.470 0.000 0.000 0.293 24 S C 1.495 176.097 174.600 0.003 0.000 1.292 24 S CA -0.058 58.144 58.200 0.004 0.000 1.063 24 S CB 0.169 63.372 63.200 0.004 0.000 0.831 24 S HN 0.822 nan 8.310 nan 0.000 0.499 25 S N 3.993 119.694 115.700 0.003 0.000 2.548 25 S HA 0.057 4.527 4.470 0.000 0.000 0.215 25 S C 1.415 176.014 174.600 -0.001 0.000 0.976 25 S CA -0.290 57.910 58.200 0.000 0.000 0.908 25 S CB -0.032 63.168 63.200 -0.001 0.000 0.781 25 S HN 0.745 nan 8.310 nan 0.000 0.519 26 Q N 2.231 122.032 119.800 0.001 0.000 2.119 26 Q HA -0.053 4.287 4.340 0.000 0.000 0.201 26 Q C 2.359 178.361 176.000 0.002 0.000 0.972 26 Q CA 2.056 57.861 55.803 0.002 0.000 0.847 26 Q CB -1.503 27.238 28.738 0.004 0.000 0.903 26 Q HN 0.881 nan 8.270 nan 0.000 0.433 27 T N -0.817 113.738 114.554 0.002 0.000 2.849 27 T HA -0.102 4.248 4.350 0.000 0.000 0.270 27 T C 1.871 176.571 174.700 0.000 0.000 1.066 27 T CA 1.494 63.595 62.100 0.002 0.000 1.130 27 T CB -0.267 68.602 68.868 0.001 0.000 0.864 27 T HN 0.317 nan 8.240 nan 0.000 0.481 28 S N 1.011 116.709 115.700 -0.003 0.000 2.540 28 S HA 0.171 4.641 4.470 0.000 0.000 0.218 28 S C 2.034 176.630 174.600 -0.007 0.000 0.977 28 S CA 0.296 58.492 58.200 -0.006 0.000 0.918 28 S CB -0.189 63.004 63.200 -0.011 0.000 0.806 28 S HN 0.658 nan 8.310 nan 0.000 0.496 29 S N 2.802 118.499 115.700 -0.005 0.000 2.348 29 S HA -0.190 4.280 4.470 0.000 0.000 0.221 29 S C 1.694 176.290 174.600 -0.006 0.000 1.033 29 S CA 1.239 59.433 58.200 -0.009 0.000 1.010 29 S CB -0.874 62.324 63.200 -0.003 0.000 0.891 29 S HN 0.620 nan 8.310 nan 0.000 0.442 30 E N 1.276 121.481 120.200 0.008 0.000 2.118 30 E HA -0.178 4.172 4.350 0.000 0.000 0.195 30 E C 1.773 178.386 176.600 0.023 0.000 0.992 30 E CA 1.504 57.916 56.400 0.020 0.000 0.804 30 E CB -0.290 29.426 29.700 0.027 0.000 0.741 30 E HN 0.580 nan 8.360 nan 0.000 0.458 31 D N -0.021 120.390 120.400 0.019 0.000 2.103 31 D HA -0.070 4.570 4.640 0.000 0.000 0.199 31 D C 1.877 178.202 176.300 0.041 0.000 0.978 31 D CA 0.807 54.826 54.000 0.031 0.000 0.829 31 D CB -0.048 40.758 40.800 0.011 0.000 0.981 31 D HN 0.013 nan 8.370 nan 0.000 0.464 32 R N 0.299 120.805 120.500 0.009 0.000 2.120 32 R HA -0.058 4.282 4.340 0.000 0.000 0.234 32 R C 2.015 178.297 176.300 -0.029 0.000 1.123 32 R CA 1.061 57.164 56.100 0.006 0.000 0.975 32 R CB 0.062 30.349 30.300 -0.021 0.000 0.866 32 R HN 0.164 nan 8.270 nan 0.000 0.446 33 K N -0.901 119.441 120.400 -0.095 0.000 2.128 33 K HA 0.035 4.355 4.320 0.000 0.000 0.202 33 K C 2.138 178.606 176.600 -0.221 0.000 1.050 33 K CA 0.855 56.963 56.287 -0.299 0.000 0.966 33 K CB -0.049 32.293 32.500 -0.264 0.000 0.759 33 K HN 0.209 nan 8.250 nan 0.000 0.454 34 G N 1.310 110.104 108.800 -0.010 0.000 2.469 34 G HA2 -0.297 3.663 3.960 0.000 0.000 0.219 34 G HA3 -0.297 3.663 3.960 0.000 0.000 0.219 34 G C 1.328 176.275 174.900 0.079 0.000 1.150 34 G CA 0.743 45.888 45.100 0.075 0.000 0.763 34 G HN 0.227 nan 8.290 nan 0.000 0.561 35 F N 1.908 121.832 119.950 -0.044 0.000 2.084 35 F HA -0.030 4.497 4.527 0.000 0.000 0.296 35 F C 2.946 178.723 175.800 -0.037 0.000 1.111 35 F CA 1.838 59.819 58.000 -0.031 0.000 1.224 35 F CB -0.544 38.433 39.000 -0.038 0.000 0.991 35 F HN 0.149 nan 8.300 nan 0.000 0.471 36 S N -0.618 114.974 115.700 -0.181 0.000 2.370 36 S HA -0.234 4.236 4.470 0.000 0.000 0.226 36 S C 1.987 176.477 174.600 -0.184 0.000 1.033 36 S CA 1.610 59.648 58.200 -0.269 0.000 1.011 36 S CB -0.792 62.281 63.200 -0.211 0.000 0.852 36 S HN 0.558 nan 8.310 nan 0.000 0.457 37 Y N 0.384 120.619 120.300 -0.109 0.000 2.352 37 Y HA -0.082 4.468 4.550 0.000 0.000 0.292 37 Y C 2.285 178.111 175.900 -0.123 0.000 1.136 37 Y CA 0.139 58.185 58.100 -0.090 0.000 1.227 37 Y CB -0.108 38.325 38.460 -0.046 0.000 0.991 37 Y HN 0.217 nan 8.280 nan 0.000 0.545 38 L N -0.458 120.749 121.223 -0.027 0.000 2.046 38 L HA -0.161 4.179 4.340 0.000 0.000 0.208 38 L C 2.096 178.876 176.870 -0.150 0.000 1.077 38 L CA 1.330 56.119 54.840 -0.086 0.000 0.747 38 L CB -0.748 41.241 42.059 -0.117 0.000 0.896 38 L HN -0.033 nan 8.230 nan 0.000 0.432 39 V N -0.569 119.176 119.914 -0.281 0.000 2.255 39 V HA -0.328 3.792 4.120 0.000 0.000 0.247 39 V C 2.490 178.520 176.094 -0.106 0.000 1.051 39 V CA 2.342 64.499 62.300 -0.237 0.000 1.018 39 V CB -1.124 30.513 31.823 -0.311 0.000 0.641 39 V HN 0.554 nan 8.190 nan 0.000 0.445 40 T N 0.432 114.952 114.554 -0.058 0.000 2.684 40 T HA -0.201 4.149 4.350 0.000 0.000 0.267 40 T C 2.043 176.730 174.700 -0.021 0.000 1.036 40 T CA 1.757 63.850 62.100 -0.013 0.000 1.148 40 T CB -0.509 68.387 68.868 0.046 0.000 0.863 40 T HN 0.579 nan 8.240 nan 0.000 0.436 41 A N 1.139 123.947 122.820 -0.020 0.000 1.972 41 A HA -0.128 4.192 4.320 0.000 0.000 0.219 41 A C 2.532 180.101 177.584 -0.026 0.000 1.169 41 A CA 2.054 54.076 52.037 -0.025 0.000 0.635 41 A CB -1.121 17.867 19.000 -0.019 0.000 0.810 41 A HN 0.499 nan 8.150 nan 0.000 0.446 42 T N 0.104 114.636 114.554 -0.036 0.000 2.812 42 T HA 0.072 4.422 4.350 0.000 0.000 0.264 42 T C 2.240 176.925 174.700 -0.026 0.000 1.042 42 T CA 1.298 63.377 62.100 -0.034 0.000 1.140 42 T CB -0.401 68.438 68.868 -0.047 0.000 0.870 42 T HN 0.583 nan 8.240 nan 0.000 0.445 43 A N 0.575 123.378 122.820 -0.027 0.000 1.978 43 A HA -0.130 4.190 4.320 0.000 0.000 0.220 43 A C 2.639 180.219 177.584 -0.006 0.000 1.170 43 A CA 1.383 53.411 52.037 -0.016 0.000 0.636 43 A CB -1.310 17.680 19.000 -0.018 0.000 0.810 43 A HN 0.621 nan 8.150 nan 0.000 0.448 44 C N -1.452 117.842 119.300 -0.010 0.000 2.440 44 C HA -0.014 4.446 4.460 0.000 0.000 0.278 44 C C 2.737 177.730 174.990 0.005 0.000 1.295 44 C CA 0.943 59.957 59.018 -0.006 0.000 1.738 44 C CB -1.107 26.623 27.740 -0.016 0.000 1.987 44 C HN 0.474 nan 8.230 nan 0.000 0.492 45 V N 1.353 121.270 119.914 0.005 0.000 2.307 45 V HA -0.170 3.950 4.120 0.000 0.000 0.245 45 V C 2.729 178.853 176.094 0.050 0.000 1.045 45 V CA 2.185 64.497 62.300 0.020 0.000 1.024 45 V CB -1.286 30.538 31.823 0.002 0.000 0.651 45 V HN 0.564 nan 8.190 nan 0.000 0.449 46 A N -0.344 122.495 122.820 0.031 0.000 1.940 46 A HA -0.241 4.079 4.320 0.000 0.000 0.219 46 A C 2.393 180.039 177.584 0.104 0.000 1.176 46 A CA 2.605 54.675 52.037 0.056 0.000 0.631 46 A CB -0.953 18.056 19.000 0.016 0.000 0.814 46 A HN 0.503 nan 8.150 nan 0.000 0.446 47 T N 0.005 114.592 114.554 0.054 0.000 2.737 47 T HA 0.037 4.387 4.350 0.000 0.000 0.265 47 T C 2.267 176.984 174.700 0.028 0.000 1.038 47 T CA 1.503 63.624 62.100 0.035 0.000 1.144 47 T CB -0.437 68.438 68.868 0.011 0.000 0.866 47 T HN 0.599 nan 8.240 nan 0.000 0.434 48 A N 0.720 123.560 122.820 0.034 0.000 1.883 48 A HA -0.131 4.189 4.320 0.000 0.000 0.217 48 A C 2.076 179.669 177.584 0.015 0.000 1.186 48 A CA 1.839 53.885 52.037 0.015 0.000 0.624 48 A CB -1.144 17.869 19.000 0.021 0.000 0.822 48 A HN 0.620 nan 8.150 nan 0.000 0.444 49 Y N 0.741 121.020 120.300 -0.035 0.000 2.081 49 Y HA -0.192 4.358 4.550 0.000 0.000 0.280 49 Y C 2.627 178.499 175.900 -0.047 0.000 1.163 49 Y CA 1.742 59.820 58.100 -0.037 0.000 1.135 49 Y CB -0.645 37.797 38.460 -0.031 0.000 0.970 49 Y HN 0.301 nan 8.280 nan 0.000 0.498 50 A N 0.548 123.327 122.820 -0.068 0.000 1.933 50 A HA -0.096 4.224 4.320 0.000 0.000 0.218 50 A C 2.421 179.878 177.584 -0.212 0.000 1.175 50 A CA 1.963 53.903 52.037 -0.160 0.000 0.628 50 A CB -1.524 17.474 19.000 -0.003 0.000 0.814 50 A HN 0.669 nan 8.150 nan 0.000 0.444 51 A N -0.077 122.656 122.820 -0.145 0.000 1.873 51 A HA -0.143 4.177 4.320 0.000 0.000 0.215 51 A C 2.170 179.645 177.584 -0.182 0.000 1.186 51 A CA 1.932 53.883 52.037 -0.144 0.000 0.616 51 A CB -0.441 18.508 19.000 -0.086 0.000 0.823 51 A HN 0.404 nan 8.150 nan 0.000 0.442 52 K N 0.352 120.643 120.400 -0.183 0.000 2.063 52 K HA -0.192 4.128 4.320 0.000 0.000 0.208 52 K C 1.547 178.009 176.600 -0.231 0.000 1.048 52 K CA 1.837 58.018 56.287 -0.178 0.000 0.928 52 K CB -0.518 31.892 32.500 -0.150 0.000 0.713 52 K HN 0.517 nan 8.250 nan 0.000 0.442 53 N N 0.544 119.042 118.700 -0.336 0.000 2.092 53 N HA -0.125 4.615 4.740 0.000 0.000 0.189 53 N C 2.036 177.365 175.510 -0.302 0.000 1.040 53 N CA 1.424 54.279 53.050 -0.325 0.000 0.845 53 N CB -0.367 37.861 38.487 -0.430 0.000 1.017 53 N HN -0.021 nan 8.380 nan 0.000 0.426 54 V N 1.520 121.219 119.914 -0.358 0.000 2.324 54 V HA -0.180 3.940 4.120 0.000 0.000 0.250 54 V C 2.510 178.238 176.094 -0.610 0.000 1.060 54 V CA 1.285 63.255 62.300 -0.549 0.000 1.042 54 V CB -0.497 31.000 31.823 -0.544 0.000 0.650 54 V HN 0.071 nan 8.190 nan 0.000 0.450 55 V N -0.476 119.230 119.914 -0.346 0.000 2.427 55 V HA -0.238 3.882 4.120 0.000 0.000 0.248 55 V C 2.531 178.560 176.094 -0.109 0.000 1.051 55 V CA 2.483 64.669 62.300 -0.189 0.000 1.048 55 V CB -0.728 31.031 31.823 -0.108 0.000 0.666 55 V HN 0.619 nan 8.190 nan 0.000 0.456 56 T N -0.567 113.908 114.554 -0.131 0.000 2.777 56 T HA -0.234 4.116 4.350 0.000 0.000 0.266 56 T C 1.921 176.596 174.700 -0.042 0.000 1.040 56 T CA 1.644 63.698 62.100 -0.077 0.000 1.141 56 T CB -0.186 68.626 68.868 -0.095 0.000 0.868 56 T HN 0.549 nan 8.240 nan 0.000 0.444 57 Q N 0.056 119.808 119.800 -0.081 0.000 2.020 57 Q HA -0.038 4.302 4.340 0.000 0.000 0.202 57 Q C 2.155 178.269 176.000 0.190 0.000 0.982 57 Q CA 1.596 57.404 55.803 0.009 0.000 0.838 57 Q CB -0.366 28.340 28.738 -0.053 0.000 0.899 57 Q HN 0.559 nan 8.270 nan 0.000 0.423 58 F N 0.270 120.198 119.950 -0.035 0.000 2.095 58 F HA -0.262 4.265 4.527 0.000 0.000 0.298 58 F C 2.270 178.052 175.800 -0.029 0.000 1.104 58 F CA 0.020 58.002 58.000 -0.030 0.000 1.232 58 F CB -0.141 38.842 39.000 -0.029 0.000 0.987 58 F HN 0.130 nan 8.300 nan 0.000 0.475 59 I N 0.853 121.522 120.570 0.166 0.000 2.091 59 I HA -0.322 3.848 4.170 0.000 0.000 0.239 59 I C 2.691 178.838 176.117 0.050 0.000 1.061 59 I CA 2.080 63.426 61.300 0.076 0.000 1.317 59 I CB -1.608 36.413 38.000 0.035 0.000 1.031 59 I HN 0.124 nan 8.210 nan 0.000 0.401 60 S N 0.662 116.389 115.700 0.044 0.000 2.469 60 S HA -0.140 4.330 4.470 0.000 0.000 0.238 60 S C 1.958 176.572 174.600 0.024 0.000 0.998 60 S CA 1.123 59.338 58.200 0.024 0.000 0.957 60 S CB -0.919 62.290 63.200 0.015 0.000 0.764 60 S HN 0.590 nan 8.310 nan 0.000 0.514 61 S N 1.238 116.965 115.700 0.044 0.000 2.507 61 S HA 0.136 4.606 4.470 0.000 0.000 0.235 61 S C 1.386 175.983 174.600 -0.004 0.000 0.988 61 S CA 0.446 58.658 58.200 0.021 0.000 0.944 61 S CB -0.612 62.599 63.200 0.019 0.000 0.762 61 S HN 0.573 nan 8.310 nan 0.000 0.526 62 L N 1.819 123.041 121.223 -0.002 0.000 2.640 62 L HA 0.282 4.622 4.340 0.000 0.000 0.230 62 L C 0.695 177.555 176.870 -0.017 0.000 1.123 62 L CA -0.171 54.660 54.840 -0.014 0.000 0.900 62 L CB 0.182 42.233 42.059 -0.013 0.000 1.146 62 L HN 0.369 nan 8.230 nan 0.000 0.484 63 S N -0.269 115.422 115.700 -0.014 0.000 2.654 63 S HA 0.658 5.128 4.470 0.000 0.000 0.283 63 S C 0.434 175.019 174.600 -0.025 0.000 1.180 63 S CA -0.669 57.519 58.200 -0.020 0.000 1.021 63 S CB 1.749 64.939 63.200 -0.017 0.000 1.018 63 S HN 0.118 nan 8.310 nan 0.000 0.532 64 A N 2.330 125.131 122.820 -0.032 0.000 2.602 64 A HA 0.297 4.617 4.320 0.000 0.000 0.257 64 A C 0.920 178.485 177.584 -0.032 0.000 0.973 64 A CA 0.363 52.377 52.037 -0.037 0.000 0.862 64 A CB -1.242 17.731 19.000 -0.046 0.000 0.855 64 A HN 1.409 nan 8.150 nan 0.000 0.492 65 S N 2.441 118.122 115.700 -0.032 0.000 2.645 65 S HA 0.592 5.062 4.470 0.000 0.000 0.266 65 S C 1.525 176.108 174.600 -0.028 0.000 1.258 65 S CA -0.239 57.945 58.200 -0.026 0.000 0.990 65 S CB 1.274 64.459 63.200 -0.026 0.000 0.967 65 S HN 1.822 nan 8.310 nan 0.000 0.556 66 A N 1.720 124.526 122.820 -0.023 0.000 1.903 66 A HA -0.259 4.061 4.320 0.000 0.000 0.219 66 A C 1.973 179.541 177.584 -0.027 0.000 1.191 66 A CA 2.168 54.192 52.037 -0.022 0.000 0.638 66 A CB -1.464 17.526 19.000 -0.016 0.000 0.823 66 A HN 1.020 nan 8.150 nan 0.000 0.451 67 D N -0.197 120.187 120.400 -0.027 0.000 2.144 67 D HA -0.123 4.517 4.640 0.000 0.000 0.199 67 D C 1.868 178.144 176.300 -0.040 0.000 0.984 67 D CA 1.715 55.698 54.000 -0.029 0.000 0.834 67 D CB -0.866 39.918 40.800 -0.027 0.000 0.955 67 D HN 0.279 nan 8.370 nan 0.000 0.465 68 V N 1.096 120.983 119.914 -0.045 0.000 2.358 68 V HA -0.162 3.958 4.120 0.000 0.000 0.246 68 V C 2.741 178.793 176.094 -0.070 0.000 1.047 68 V CA 0.975 63.239 62.300 -0.060 0.000 1.035 68 V CB -0.462 31.325 31.823 -0.059 0.000 0.658 68 V HN 0.199 nan 8.190 nan 0.000 0.452 69 L N 0.381 121.570 121.223 -0.057 0.000 2.456 69 L HA 0.070 4.410 4.340 0.000 0.000 0.224 69 L C 1.496 178.332 176.870 -0.055 0.000 1.148 69 L CA 0.391 55.196 54.840 -0.059 0.000 0.825 69 L CB -0.521 41.512 42.059 -0.043 0.000 0.937 69 L HN 0.297 nan 8.230 nan 0.000 0.450 70 A N 1.501 124.292 122.820 -0.049 0.000 2.655 70 A HA 0.360 4.680 4.320 0.000 0.000 0.297 70 A C -0.102 177.453 177.584 -0.049 0.000 1.461 70 A CA 0.106 52.120 52.037 -0.039 0.000 1.146 70 A CB -0.636 18.347 19.000 -0.029 0.000 1.108 70 A HN 0.242 nan 8.150 nan 0.000 0.550 71 L N 3.132 124.327 121.223 -0.047 0.000 2.313 71 L HA 0.466 4.806 4.340 0.000 0.000 0.283 71 L C 0.678 177.548 176.870 0.001 0.000 1.013 71 L CA -0.382 54.422 54.840 -0.060 0.000 0.816 71 L CB 1.977 43.980 42.059 -0.093 0.000 1.236 71 L HN 0.805 nan 8.230 nan 0.000 0.419 72 S N 2.734 118.455 115.700 0.036 0.000 2.786 72 S HA 0.687 5.157 4.470 0.000 0.000 0.307 72 S C -0.599 174.137 174.600 0.227 0.000 1.121 72 S CA -0.984 57.274 58.200 0.096 0.000 0.975 72 S CB 2.068 65.312 63.200 0.074 0.000 1.220 72 S HN 0.502 nan 8.310 nan 0.000 0.550 73 K N 0.372 120.876 120.400 0.173 0.000 2.221 73 K HA 0.684 5.004 4.320 0.000 0.000 0.243 73 K C -0.769 175.865 176.600 0.057 0.000 0.968 73 K CA -0.777 55.603 56.287 0.155 0.000 0.846 73 K CB 1.586 34.108 32.500 0.037 0.000 1.141 73 K HN 0.761 nan 8.250 nan 0.000 0.434 74 I N -1.686 118.814 120.570 -0.115 0.000 2.498 74 I HA 0.427 4.597 4.170 0.000 0.000 0.290 74 I C -0.893 175.050 176.117 -0.290 0.000 1.032 74 I CA -0.812 60.384 61.300 -0.174 0.000 1.073 74 I CB 1.967 39.857 38.000 -0.183 0.000 1.251 74 I HN 0.494 nan 8.210 nan 0.000 0.426 75 E N 6.550 126.616 120.200 -0.224 0.000 2.249 75 E HA 0.622 4.972 4.350 0.000 0.000 0.280 75 E C -0.989 175.422 176.600 -0.315 0.000 1.016 75 E CA -0.578 55.671 56.400 -0.253 0.000 0.830 75 E CB 2.413 32.015 29.700 -0.164 0.000 1.081 75 E HN 0.556 nan 8.360 nan 0.000 0.395 76 I N 3.222 123.560 120.570 -0.387 0.000 2.468 76 I HA 0.159 4.329 4.170 0.000 0.000 0.285 76 I C -0.349 175.570 176.117 -0.331 0.000 1.039 76 I CA -1.035 60.001 61.300 -0.440 0.000 1.074 76 I CB 1.510 39.078 38.000 -0.719 0.000 1.228 76 I HN 0.394 nan 8.210 nan 0.000 0.436 77 K N 6.618 126.894 120.400 -0.206 0.000 2.379 77 K HA 0.318 4.638 4.320 0.000 0.000 0.284 77 K C 0.030 176.528 176.600 -0.170 0.000 1.044 77 K CA -0.337 55.855 56.287 -0.159 0.000 0.974 77 K CB 1.120 33.578 32.500 -0.069 0.000 0.962 77 K HN 0.670 nan 8.250 nan 0.000 0.474 78 L N 2.701 123.766 121.223 -0.262 0.000 2.660 78 L HA -0.031 4.309 4.340 0.000 0.000 0.238 78 L C 0.919 177.822 176.870 0.054 0.000 1.161 78 L CA 0.084 54.739 54.840 -0.309 0.000 0.937 78 L CB -0.437 41.164 42.059 -0.763 0.000 1.122 78 L HN 0.859 nan 8.230 nan 0.000 0.435 79 S N -3.863 111.870 115.700 0.055 0.000 2.593 79 S HA 0.051 4.521 4.470 0.000 0.000 0.236 79 S C 0.953 175.625 174.600 0.120 0.000 0.991 79 S CA -0.450 57.815 58.200 0.109 0.000 0.963 79 S CB 0.220 63.461 63.200 0.068 0.000 0.865 79 S HN 0.314 nan 8.310 nan 0.000 0.488 80 D N 1.287 121.768 120.400 0.135 0.000 2.433 80 D HA 0.293 4.933 4.640 0.000 0.000 0.211 80 D C -0.338 176.070 176.300 0.180 0.000 1.114 80 D CA 0.034 54.117 54.000 0.137 0.000 0.837 80 D CB 0.492 41.370 40.800 0.131 0.000 0.984 80 D HN 0.435 nan 8.370 nan 0.000 0.505 81 I N 3.657 124.379 120.570 0.254 0.000 2.437 81 I HA 0.257 4.427 4.170 0.000 0.000 0.279 81 I C -2.114 174.214 176.117 0.351 0.000 1.028 81 I CA -1.834 59.650 61.300 0.306 0.000 1.142 81 I CB 1.950 40.211 38.000 0.434 0.000 1.266 81 I HN -0.205 nan 8.210 nan 0.000 0.461 82 P HA -0.052 nan 4.420 nan 0.000 0.273 82 P C -0.283 177.033 177.300 0.027 0.000 1.258 82 P CA -0.217 62.963 63.100 0.133 0.000 0.802 82 P CB 0.724 32.453 31.700 0.050 0.000 1.040 83 E N -0.394 119.671 120.200 -0.225 0.000 2.104 83 E HA 0.304 4.654 4.350 0.000 0.000 0.278 83 E C 0.842 177.244 176.600 -0.330 0.000 1.127 83 E CA 0.431 56.464 56.400 -0.612 0.000 0.897 83 E CB -0.926 28.469 29.700 -0.508 0.000 1.043 83 E HN 0.735 nan 8.360 nan 0.000 0.410 84 G N 4.428 113.053 108.800 -0.292 0.000 2.316 84 G HA2 -0.252 3.708 3.960 0.000 0.000 0.203 84 G HA3 -0.252 3.708 3.960 0.000 0.000 0.203 84 G C 0.338 175.187 174.900 -0.085 0.000 0.999 84 G CA 0.025 45.028 45.100 -0.161 0.000 0.649 84 G HN 0.547 nan 8.290 nan 0.000 0.489 85 K N 0.722 121.101 120.400 -0.035 0.000 2.276 85 K HA 0.404 4.724 4.320 0.000 0.000 0.259 85 K C -0.385 176.239 176.600 0.040 0.000 1.001 85 K CA 0.093 56.387 56.287 0.011 0.000 0.927 85 K CB 0.272 32.805 32.500 0.054 0.000 0.969 85 K HN 0.231 nan 8.250 nan 0.000 0.490 86 N N 2.048 120.757 118.700 0.015 0.000 2.504 86 N HA 0.230 4.970 4.740 0.000 0.000 0.280 86 N C -1.943 173.577 175.510 0.016 0.000 1.052 86 N CA -0.656 52.397 53.050 0.006 0.000 0.887 86 N CB 1.461 39.888 38.487 -0.101 0.000 1.323 86 N HN 0.187 nan 8.380 nan 0.000 0.509 87 V N 1.899 121.880 119.914 0.112 0.000 2.483 87 V HA 0.824 4.944 4.120 0.000 0.000 0.295 87 V C 0.193 176.365 176.094 0.131 0.000 1.035 87 V CA -0.939 61.401 62.300 0.066 0.000 0.896 87 V CB 1.209 33.110 31.823 0.130 0.000 0.986 87 V HN 0.803 nan 8.190 nan 0.000 0.447 88 A N 4.642 127.453 122.820 -0.014 0.000 2.317 88 A HA 0.903 5.223 4.320 0.000 0.000 0.327 88 A C -1.139 176.351 177.584 -0.157 0.000 1.178 88 A CA -0.282 51.876 52.037 0.202 0.000 0.817 88 A CB 0.452 19.671 19.000 0.365 0.000 1.189 88 A HN 0.623 nan 8.150 nan 0.000 0.489 89 F N 1.622 121.645 119.950 0.123 0.000 2.507 89 F HA 0.410 4.937 4.527 0.000 0.000 0.328 89 F C 0.490 176.344 175.800 0.090 0.000 1.136 89 F CA -0.666 57.377 58.000 0.072 0.000 0.930 89 F CB 1.949 40.960 39.000 0.019 0.000 1.166 89 F HN 0.665 nan 8.300 nan 0.000 0.436 90 K N 2.344 122.873 120.400 0.216 0.000 2.440 90 K HA 0.197 4.517 4.320 0.000 0.000 0.270 90 K C -1.453 175.333 176.600 0.309 0.000 0.980 90 K CA 0.179 56.571 56.287 0.175 0.000 0.953 90 K CB 0.697 33.258 32.500 0.102 0.000 0.925 90 K HN 0.745 nan 8.250 nan 0.000 0.497 91 W N 3.232 124.532 121.300 -0.001 0.000 4.150 91 W HA 0.200 4.860 4.660 0.000 0.000 0.264 91 W C -1.062 175.435 176.519 -0.036 0.000 1.296 91 W CA -0.493 56.845 57.345 -0.013 0.000 1.270 91 W CB 0.609 30.059 29.460 -0.016 0.000 1.214 91 W HN 0.808 nan 8.180 nan 0.000 0.538 92 R N 4.314 124.396 120.500 -0.697 0.000 3.301 92 R HA -0.197 4.143 4.340 0.000 0.000 0.249 92 R C 1.201 177.285 176.300 -0.359 0.000 0.964 92 R CA 1.857 57.542 56.100 -0.692 0.000 0.653 92 R CB -1.546 28.037 30.300 -1.195 0.000 1.043 92 R HN 1.739 nan 8.270 nan 0.000 0.454 93 G N -0.688 107.990 108.800 -0.203 0.000 2.708 93 G HA2 -0.421 3.539 3.960 0.000 0.000 0.229 93 G HA3 -0.421 3.539 3.960 0.000 0.000 0.229 93 G C 0.287 175.133 174.900 -0.090 0.000 1.236 93 G CA 0.980 46.005 45.100 -0.126 0.000 0.749 93 G HN 0.428 nan 8.290 nan 0.000 0.515 94 K N 1.540 121.878 120.400 -0.103 0.000 2.098 94 K HA 0.548 4.868 4.320 0.000 0.000 0.244 94 K C -2.713 173.868 176.600 -0.032 0.000 1.014 94 K CA -1.814 54.426 56.287 -0.080 0.000 0.917 94 K CB 0.854 33.296 32.500 -0.096 0.000 1.072 94 K HN 0.103 nan 8.250 nan 0.000 0.477 95 P HA 0.104 nan 4.420 nan 0.000 0.280 95 P C -1.323 175.880 177.300 -0.162 0.000 1.244 95 P CA -0.463 62.548 63.100 -0.149 0.000 0.784 95 P CB 0.579 32.072 31.700 -0.346 0.000 0.913 96 L N 4.879 126.128 121.223 0.043 0.000 2.265 96 L HA 0.512 4.852 4.340 0.000 0.000 0.289 96 L C -1.357 175.651 176.870 0.229 0.000 1.033 96 L CA -0.247 54.638 54.840 0.075 0.000 0.814 96 L CB -0.293 41.797 42.059 0.053 0.000 1.203 96 L HN 0.113 nan 8.230 nan 0.000 0.423 97 F N 5.357 125.322 119.950 0.024 0.000 2.405 97 F HA 0.489 5.016 4.527 0.000 0.000 0.355 97 F C 0.021 175.846 175.800 0.042 0.000 1.121 97 F CA -0.877 57.155 58.000 0.054 0.000 1.112 97 F CB 1.624 40.609 39.000 -0.025 0.000 1.126 97 F HN 0.102 nan 8.300 nan 0.000 0.481 98 V N 5.438 125.537 119.914 0.307 0.000 2.380 98 V HA 0.437 4.557 4.120 0.000 0.000 0.286 98 V C -0.134 176.135 176.094 0.292 0.000 1.015 98 V CA -0.830 61.584 62.300 0.190 0.000 0.834 98 V CB 1.581 33.439 31.823 0.058 0.000 1.009 98 V HN 0.661 nan 8.190 nan 0.000 0.428 99 R N 2.595 123.270 120.500 0.292 0.000 2.589 99 R HA 0.498 4.838 4.340 0.000 0.000 0.293 99 R C -0.721 175.717 176.300 0.230 0.000 0.963 99 R CA -0.677 55.570 56.100 0.245 0.000 0.905 99 R CB 1.321 31.716 30.300 0.159 0.000 1.144 99 R HN 0.862 nan 8.270 nan 0.000 0.459 100 H N 4.348 123.376 119.070 -0.070 0.000 2.641 100 H HA 0.287 4.843 4.556 0.000 0.000 0.295 100 H C -0.452 174.682 175.328 -0.324 0.000 1.070 100 H CA -0.705 55.032 56.048 -0.519 0.000 1.257 100 H CB 0.596 30.024 29.762 -0.556 0.000 1.393 100 H HN 0.375 nan 8.280 nan 0.000 0.464 101 R N 2.250 122.655 120.500 -0.159 0.000 2.500 101 R HA 0.140 4.480 4.340 0.000 0.000 0.275 101 R C 0.761 176.918 176.300 -0.239 0.000 1.051 101 R CA -0.139 55.868 56.100 -0.155 0.000 1.088 101 R CB 1.428 31.689 30.300 -0.065 0.000 1.063 101 R HN 0.689 nan 8.270 nan 0.000 0.511 102 T N -1.986 112.454 114.554 -0.190 0.000 3.405 102 T HA 0.009 4.359 4.350 0.000 0.000 0.282 102 T C 1.149 175.783 174.700 -0.110 0.000 1.198 102 T CA -0.246 61.745 62.100 -0.182 0.000 0.959 102 T CB 0.188 68.964 68.868 -0.153 0.000 2.368 102 T HN 0.587 nan 8.240 nan 0.000 0.519 103 Q N -0.220 119.530 119.800 -0.083 0.000 2.324 103 Q HA 0.327 4.667 4.340 0.000 0.000 0.207 103 Q C 2.054 178.032 176.000 -0.037 0.000 0.928 103 Q CA 0.507 56.280 55.803 -0.051 0.000 0.890 103 Q CB -0.269 28.442 28.738 -0.045 0.000 1.001 103 Q HN 0.760 nan 8.270 nan 0.000 0.517 104 A N 0.282 123.076 122.820 -0.044 0.000 2.259 104 A HA 0.033 4.353 4.320 0.000 0.000 0.208 104 A C 0.950 178.518 177.584 -0.027 0.000 1.201 104 A CA 0.251 52.269 52.037 -0.032 0.000 0.824 104 A CB 0.019 18.996 19.000 -0.038 0.000 0.838 104 A HN 0.395 nan 8.150 nan 0.000 0.485 105 E N -1.021 119.159 120.200 -0.033 0.000 2.526 105 E HA 0.253 4.603 4.350 0.000 0.000 0.208 105 E C 0.784 177.387 176.600 0.004 0.000 0.997 105 E CA 0.073 56.460 56.400 -0.021 0.000 0.961 105 E CB 0.355 30.027 29.700 -0.048 0.000 1.030 105 E HN 0.689 nan 8.360 nan 0.000 0.483 106 I N 0.300 120.873 120.570 0.005 0.000 3.812 106 I HA 0.008 4.178 4.170 0.000 0.000 0.292 106 I C 1.627 177.768 176.117 0.041 0.000 1.206 106 I CA 0.122 61.439 61.300 0.029 0.000 1.370 106 I CB 0.228 38.240 38.000 0.019 0.000 1.328 106 I HN -0.039 nan 8.210 nan 0.000 0.453 107 N N 0.922 119.637 118.700 0.025 0.000 2.336 107 N HA -0.119 4.621 4.740 0.000 0.000 0.177 107 N C 1.728 177.252 175.510 0.024 0.000 1.018 107 N CA 0.666 53.733 53.050 0.029 0.000 0.878 107 N CB -0.141 38.356 38.487 0.016 0.000 0.997 107 N HN 0.369 nan 8.380 nan 0.000 0.433 108 Q N 0.891 120.700 119.800 0.015 0.000 2.297 108 Q HA -0.127 4.213 4.340 0.000 0.000 0.208 108 Q C 0.994 177.008 176.000 0.023 0.000 0.981 108 Q CA 1.109 56.919 55.803 0.013 0.000 0.876 108 Q CB 0.315 29.057 28.738 0.007 0.000 0.921 108 Q HN 0.263 nan 8.270 nan 0.000 0.446 109 E N 0.259 120.476 120.200 0.029 0.000 2.022 109 E HA -0.066 4.284 4.350 0.000 0.000 0.190 109 E C 1.845 178.435 176.600 -0.016 0.000 0.973 109 E CA 0.991 57.407 56.400 0.026 0.000 0.816 109 E CB -0.524 29.206 29.700 0.050 0.000 0.781 109 E HN 0.393 nan 8.360 nan 0.000 0.456 110 A N 1.527 124.358 122.820 0.019 0.000 2.245 110 A HA -0.223 4.097 4.320 0.000 0.000 0.217 110 A C 1.945 179.521 177.584 -0.013 0.000 1.171 110 A CA 1.662 53.709 52.037 0.017 0.000 0.688 110 A CB -0.567 18.561 19.000 0.212 0.000 0.781 110 A HN 0.318 nan 8.150 nan 0.000 0.479 111 E N -0.443 119.753 120.200 -0.006 0.000 2.140 111 E HA 0.036 4.386 4.350 0.000 0.000 0.191 111 E C -0.297 176.296 176.600 -0.012 0.000 0.973 111 E CA 0.286 56.687 56.400 0.001 0.000 0.829 111 E CB 0.199 29.904 29.700 0.009 0.000 0.781 111 E HN 0.284 nan 8.360 nan 0.000 0.466 112 V N 3.523 123.426 119.914 -0.018 0.000 2.427 112 V HA 0.020 4.140 4.120 0.000 0.000 0.268 112 V C -0.775 175.298 176.094 -0.035 0.000 1.046 112 V CA -0.256 62.040 62.300 -0.007 0.000 0.970 112 V CB 0.501 32.342 31.823 0.030 0.000 1.001 112 V HN 0.268 nan 8.190 nan 0.000 0.476 113 D N 3.818 124.206 120.400 -0.021 0.000 8.056 113 D HA -0.160 4.480 4.640 0.000 0.000 0.105 113 D C 1.138 177.405 176.300 -0.055 0.000 1.068 113 D CA 0.470 54.456 54.000 -0.024 0.000 0.865 113 D CB 0.228 41.024 40.800 -0.007 0.000 1.678 113 D HN 0.304 nan 8.370 nan 0.000 0.956 114 V N 1.809 121.686 119.914 -0.061 0.000 2.233 114 V HA -0.302 3.818 4.120 0.000 0.000 0.252 114 V C 1.374 177.448 176.094 -0.033 0.000 1.063 114 V CA 2.365 64.615 62.300 -0.084 0.000 1.032 114 V CB -0.473 31.385 31.823 0.058 0.000 0.645 114 V HN 0.774 nan 8.190 nan 0.000 0.446 115 S N -0.270 115.433 115.700 0.004 0.000 2.539 115 S HA 0.574 5.044 4.470 0.000 0.000 0.235 115 S C -0.378 174.226 174.600 0.006 0.000 1.326 115 S CA -0.753 57.456 58.200 0.014 0.000 1.183 115 S CB 1.220 64.440 63.200 0.034 0.000 1.073 115 S HN 0.373 nan 8.310 nan 0.000 0.480 116 K N 2.911 123.308 120.400 -0.004 0.000 3.360 116 K HA 0.341 4.661 4.320 0.000 0.000 0.179 116 K C -1.139 175.451 176.600 -0.018 0.000 1.034 116 K CA 0.023 56.306 56.287 -0.007 0.000 0.938 116 K CB 0.530 33.028 32.500 -0.004 0.000 0.696 116 K HN 0.615 nan 8.250 nan 0.000 0.437 117 L N -0.501 120.709 121.223 -0.021 0.000 2.341 117 L HA 0.491 4.831 4.340 0.000 0.000 0.254 117 L C 1.705 178.550 176.870 -0.042 0.000 1.040 117 L CA -1.105 53.710 54.840 -0.041 0.000 0.837 117 L CB 1.406 43.439 42.059 -0.044 0.000 1.425 117 L HN -0.108 nan 8.230 nan 0.000 0.414 118 R N 0.305 120.762 120.500 -0.071 0.000 2.168 118 R HA -0.178 4.162 4.340 0.000 0.000 0.242 118 R C 0.146 176.412 176.300 -0.056 0.000 1.123 118 R CA 1.719 57.763 56.100 -0.093 0.000 0.928 118 R CB -0.291 29.923 30.300 -0.142 0.000 0.873 118 R HN 0.604 nan 8.270 nan 0.000 0.434 119 D N 1.063 121.455 120.400 -0.013 0.000 2.454 119 D HA 0.184 4.824 4.640 0.000 0.000 0.225 119 D C -2.379 173.953 176.300 0.052 0.000 1.081 119 D CA -2.078 51.956 54.000 0.056 0.000 0.864 119 D CB 1.264 42.148 40.800 0.140 0.000 1.040 119 D HN 0.040 nan 8.370 nan 0.000 0.517 120 P HA 0.068 nan 4.420 nan 0.000 0.270 120 P C -0.686 176.652 177.300 0.064 0.000 1.242 120 P CA 0.102 63.227 63.100 0.042 0.000 0.768 120 P CB 0.868 32.590 31.700 0.035 0.000 0.820 121 Q N 1.213 121.053 119.800 0.066 0.000 2.435 121 Q HA 0.264 4.604 4.340 0.000 0.000 0.282 121 Q C -0.895 175.167 176.000 0.104 0.000 1.020 121 Q CA -0.727 55.135 55.803 0.098 0.000 0.820 121 Q CB 2.179 30.981 28.738 0.107 0.000 1.436 121 Q HN 0.575 nan 8.270 nan 0.000 0.395 122 H N 1.393 120.497 119.070 0.057 0.000 2.502 122 H HA 0.039 4.595 4.556 0.000 0.000 0.327 122 H C 0.235 175.603 175.328 0.068 0.000 1.099 122 H CA 0.328 56.410 56.048 0.056 0.000 1.323 122 H CB 1.571 31.362 29.762 0.047 0.000 1.450 122 H HN 0.839 nan 8.280 nan 0.000 0.502 123 D N 3.262 123.773 120.400 0.185 0.000 2.280 123 D HA -0.160 4.480 4.640 0.000 0.000 0.206 123 D C 1.456 177.912 176.300 0.259 0.000 0.988 123 D CA 1.197 55.319 54.000 0.203 0.000 0.886 123 D CB 0.088 40.968 40.800 0.133 0.000 0.914 123 D HN 0.567 nan 8.370 nan 0.000 0.473 124 L N -0.458 120.983 121.223 0.363 0.000 2.592 124 L HA 0.160 4.500 4.340 0.000 0.000 0.227 124 L C 1.297 178.232 176.870 0.109 0.000 1.127 124 L CA -0.092 54.845 54.840 0.163 0.000 0.884 124 L CB -0.006 42.071 42.059 0.031 0.000 1.065 124 L HN -0.071 nan 8.230 nan 0.000 0.457 125 D N 1.142 121.633 120.400 0.151 0.000 2.085 125 D HA -0.093 4.547 4.640 0.000 0.000 0.199 125 D C 1.109 177.470 176.300 0.103 0.000 0.981 125 D CA 1.181 55.248 54.000 0.112 0.000 0.834 125 D CB 0.168 41.049 40.800 0.134 0.000 0.992 125 D HN 0.081 nan 8.370 nan 0.000 0.457 126 R N 0.169 120.748 120.500 0.132 0.000 4.394 126 R HA 0.309 4.649 4.340 0.000 0.000 0.257 126 R C -0.781 175.623 176.300 0.175 0.000 1.727 126 R CA -0.248 55.938 56.100 0.142 0.000 1.497 126 R CB 0.180 30.578 30.300 0.164 0.000 1.406 126 R HN -0.001 nan 8.270 nan 0.000 0.745 127 V N -3.420 116.578 119.914 0.141 0.000 2.851 127 V HA 0.431 4.551 4.120 0.000 0.000 0.307 127 V C 0.107 176.274 176.094 0.123 0.000 1.129 127 V CA -1.026 61.379 62.300 0.177 0.000 0.932 127 V CB 2.677 34.612 31.823 0.188 0.000 1.024 127 V HN 0.176 nan 8.190 nan 0.000 0.426 128 K N 1.485 121.978 120.400 0.156 0.000 2.353 128 K HA 0.433 4.753 4.320 0.000 0.000 0.195 128 K C -0.248 176.462 176.600 0.184 0.000 1.031 128 K CA 0.093 56.465 56.287 0.141 0.000 1.079 128 K CB 0.456 33.071 32.500 0.190 0.000 0.857 128 K HN 0.719 nan 8.250 nan 0.000 0.535 129 K N -0.142 120.403 120.400 0.242 0.000 2.570 129 K HA 0.135 4.455 4.320 0.000 0.000 0.256 129 K C -2.659 174.069 176.600 0.213 0.000 0.939 129 K CA -1.397 55.031 56.287 0.236 0.000 0.833 129 K CB 2.185 34.910 32.500 0.375 0.000 1.318 129 K HN -0.334 nan 8.250 nan 0.000 0.433 130 P HA -0.258 nan 4.420 nan 0.000 0.216 130 P C 0.914 178.246 177.300 0.054 0.000 1.150 130 P CA 1.268 64.424 63.100 0.094 0.000 0.843 130 P CB 0.321 32.057 31.700 0.061 0.000 0.787 131 E N -1.334 118.861 120.200 -0.009 0.000 2.427 131 E HA -0.128 4.222 4.350 0.000 0.000 0.196 131 E C -0.234 176.129 176.600 -0.394 0.000 1.028 131 E CA 0.473 56.759 56.400 -0.191 0.000 0.864 131 E CB -0.568 28.981 29.700 -0.251 0.000 0.813 131 E HN 0.376 nan 8.360 nan 0.000 0.514 132 W N 0.921 122.325 121.300 0.173 0.000 2.393 132 W HA 0.441 5.101 4.660 0.000 0.000 0.315 132 W C -0.954 175.669 176.519 0.173 0.000 1.009 132 W CA -0.986 56.447 57.345 0.146 0.000 1.313 132 W CB 1.745 31.286 29.460 0.136 0.000 1.269 132 W HN -0.242 nan 8.180 nan 0.000 0.420 133 V N 6.852 126.973 119.914 0.345 0.000 2.350 133 V HA 0.534 4.654 4.120 0.000 0.000 0.285 133 V C -0.528 175.683 176.094 0.194 0.000 1.014 133 V CA -0.727 61.738 62.300 0.274 0.000 0.831 133 V CB 0.493 32.453 31.823 0.229 0.000 1.000 133 V HN 0.442 nan 8.190 nan 0.000 0.433 134 I N 7.962 128.561 120.570 0.049 0.000 2.339 134 I HA 0.489 4.659 4.170 0.000 0.000 0.290 134 I C -0.434 175.666 176.117 -0.028 0.000 0.994 134 I CA -0.311 60.889 61.300 -0.166 0.000 1.191 134 I CB 1.439 38.932 38.000 -0.845 0.000 1.343 134 I HN 0.428 nan 8.210 nan 0.000 0.458 135 L N 6.014 127.273 121.223 0.061 0.000 2.303 135 L HA 0.586 4.926 4.340 0.000 0.000 0.256 135 L C -0.716 176.152 176.870 -0.004 0.000 1.034 135 L CA -1.150 53.730 54.840 0.067 0.000 0.832 135 L CB 2.409 44.532 42.059 0.107 0.000 1.403 135 L HN 0.138 nan 8.230 nan 0.000 0.419 136 V N 0.870 120.744 119.914 -0.067 0.000 2.288 136 V HA 0.212 4.332 4.120 0.000 0.000 0.266 136 V C 0.969 176.846 176.094 -0.361 0.000 1.048 136 V CA -0.478 61.735 62.300 -0.146 0.000 0.842 136 V CB 0.753 32.556 31.823 -0.034 0.000 1.064 136 V HN 0.920 nan 8.190 nan 0.000 0.472 137 G N 4.424 112.727 108.800 -0.829 0.000 2.899 137 G HA2 0.217 4.177 3.960 0.000 0.000 0.258 137 G HA3 0.217 4.177 3.960 0.000 0.000 0.258 137 G C -0.011 174.528 174.900 -0.602 0.000 0.765 137 G CA 0.260 44.617 45.100 -1.238 0.000 2.018 137 G HN 0.522 nan 8.290 nan 0.000 0.587 138 V N 0.665 120.359 119.914 -0.367 0.000 2.525 138 V HA 0.199 4.319 4.120 0.000 0.000 0.299 138 V C 0.321 176.320 176.094 -0.158 0.000 1.034 138 V CA -1.467 60.705 62.300 -0.214 0.000 0.863 138 V CB 1.543 33.278 31.823 -0.147 0.000 0.999 138 V HN 0.405 nan 8.190 nan 0.000 0.423 139 C N 4.911 124.155 119.300 -0.093 0.000 2.648 139 C HA 0.192 4.652 4.460 0.000 0.000 0.415 139 C C 2.091 177.156 174.990 0.124 0.000 1.366 139 C CA 0.580 59.621 59.018 0.039 0.000 1.756 139 C CB -0.016 27.797 27.740 0.122 0.000 2.549 139 C HN 1.090 nan 8.230 nan 0.000 0.597 140 T N 1.994 116.673 114.554 0.208 0.000 3.155 140 T HA -0.098 4.252 4.350 0.000 0.000 0.264 140 T C 1.301 176.153 174.700 0.253 0.000 1.160 140 T CA 1.431 63.662 62.100 0.219 0.000 1.075 140 T CB -0.563 68.488 68.868 0.305 0.000 0.921 140 T HN 0.946 nan 8.240 nan 0.000 0.533 141 H N 1.139 120.287 119.070 0.130 0.000 2.347 141 H HA 0.276 4.832 4.556 0.000 0.000 0.321 141 H C 0.783 176.154 175.328 0.071 0.000 1.075 141 H CA 0.583 56.686 56.048 0.092 0.000 1.454 141 H CB 0.008 29.830 29.762 0.101 0.000 1.477 141 H HN 0.289 nan 8.280 nan 0.000 0.571 142 L N 0.827 121.992 121.223 -0.097 0.000 3.141 142 L HA 0.254 4.594 4.340 0.000 0.000 0.267 142 L C 0.808 177.665 176.870 -0.022 0.000 1.281 142 L CA 0.320 55.074 54.840 -0.142 0.000 1.037 142 L CB 1.276 43.210 42.059 -0.208 0.000 1.407 142 L HN 0.810 nan 8.230 nan 0.000 0.566 143 G N -0.309 108.496 108.800 0.009 0.000 2.203 143 G HA2 -0.279 3.681 3.960 0.000 0.000 0.263 143 G HA3 -0.279 3.681 3.960 0.000 0.000 0.263 143 G C 0.392 175.279 174.900 -0.023 0.000 1.012 143 G CA 0.304 45.397 45.100 -0.011 0.000 0.749 143 G HN 0.444 nan 8.290 nan 0.000 0.512 144 c N -1.420 117.178 118.600 -0.002 0.000 2.574 144 c HA 0.685 5.255 4.570 0.000 0.000 0.335 144 c C 1.194 175.254 174.090 -0.051 0.000 1.493 144 c CA -0.569 55.743 56.329 -0.027 0.000 2.217 144 c CB 1.371 43.863 42.510 -0.029 0.000 2.056 144 c HN 0.388 nan 8.230 nan 0.000 0.607 145 V N 2.291 122.175 119.914 -0.050 0.000 2.417 145 V HA 0.336 4.456 4.120 0.000 0.000 0.291 145 V C -2.335 173.760 176.094 0.003 0.000 1.024 145 V CA -1.105 61.165 62.300 -0.050 0.000 0.861 145 V CB 1.627 33.433 31.823 -0.029 0.000 0.985 145 V HN 0.741 nan 8.190 nan 0.000 0.436 146 P HA 0.342 nan 4.420 nan 0.000 0.282 146 P C 0.061 177.508 177.300 0.246 0.000 1.262 146 P CA -0.247 62.912 63.100 0.098 0.000 0.773 146 P CB 0.403 32.105 31.700 0.003 0.000 0.879 147 I N 1.300 122.005 120.570 0.226 0.000 3.141 147 I HA -0.040 4.130 4.170 0.000 0.000 0.295 147 I C 1.014 177.285 176.117 0.256 0.000 1.252 147 I CA 0.026 61.464 61.300 0.229 0.000 1.406 147 I CB 0.048 38.187 38.000 0.231 0.000 1.333 147 I HN 0.320 nan 8.210 nan 0.000 0.594 148 A N 4.529 127.437 122.820 0.146 0.000 2.354 148 A HA 0.198 4.518 4.320 0.000 0.000 0.281 148 A C 0.530 178.126 177.584 0.019 0.000 1.174 148 A CA -0.338 51.732 52.037 0.055 0.000 0.828 148 A CB -0.129 18.874 19.000 0.005 0.000 1.099 148 A HN 0.877 nan 8.150 nan 0.000 0.516 149 N N 0.457 119.109 118.700 -0.081 0.000 2.667 149 N HA -0.156 4.584 4.740 0.000 0.000 0.263 149 N C -0.434 175.078 175.510 0.003 0.000 1.038 149 N CA 1.502 54.496 53.050 -0.094 0.000 0.749 149 N CB -0.667 37.769 38.487 -0.086 0.000 0.892 149 N HN 0.820 nan 8.380 nan 0.000 0.546 150 S N -0.619 115.129 115.700 0.079 0.000 2.533 150 S HA 0.800 5.270 4.470 0.000 0.000 0.271 150 S C -0.267 174.483 174.600 0.250 0.000 1.143 150 S CA 0.411 58.693 58.200 0.137 0.000 0.891 150 S CB 1.922 65.229 63.200 0.178 0.000 1.105 150 S HN 1.024 nan 8.310 nan 0.000 0.468 151 G N 2.765 111.680 108.800 0.192 0.000 2.348 151 G HA2 0.091 4.051 3.960 0.000 0.000 0.606 151 G HA3 0.091 4.051 3.960 0.000 0.000 0.606 151 G C -0.900 174.136 174.900 0.227 0.000 1.466 151 G CA -0.611 44.728 45.100 0.399 0.000 0.950 151 G HN 0.593 nan 8.290 nan 0.000 0.657 152 D N 0.057 120.502 120.400 0.076 0.000 2.403 152 D HA 0.154 4.794 4.640 0.000 0.000 0.260 152 D C 0.626 176.526 176.300 -0.666 0.000 1.243 152 D CA 0.834 54.620 54.000 -0.357 0.000 0.918 152 D CB -0.248 40.169 40.800 -0.638 0.000 0.939 152 D HN 0.295 nan 8.370 nan 0.000 0.507 153 F N -1.247 118.704 119.950 0.002 0.000 2.901 153 F HA 0.245 4.772 4.527 0.000 0.000 0.329 153 F C 1.678 177.486 175.800 0.012 0.000 1.185 153 F CA -0.544 57.462 58.000 0.011 0.000 1.114 153 F CB 0.494 39.522 39.000 0.048 0.000 1.199 153 F HN -0.018 nan 8.300 nan 0.000 0.513 154 G N 0.726 109.588 108.800 0.103 0.000 2.200 154 G HA2 -0.297 3.663 3.960 0.000 0.000 0.267 154 G HA3 -0.297 3.663 3.960 0.000 0.000 0.267 154 G C 1.102 175.988 174.900 -0.023 0.000 0.993 154 G CA 0.626 45.740 45.100 0.025 0.000 0.701 154 G HN 0.712 nan 8.290 nan 0.000 0.524 155 G N -0.952 107.870 108.800 0.038 0.000 2.543 155 G HA2 0.557 4.517 3.960 0.000 0.000 0.221 155 G HA3 0.557 4.517 3.960 0.000 0.000 0.221 155 G C 0.005 174.666 174.900 -0.398 0.000 1.902 155 G CA 0.219 45.211 45.100 -0.180 0.000 0.838 155 G HN 0.523 nan 8.290 nan 0.000 0.650 156 Y N -2.120 118.348 120.300 0.281 0.000 2.588 156 Y HA 0.625 5.175 4.550 0.000 0.000 0.343 156 Y C -1.506 174.652 175.900 0.430 0.000 1.065 156 Y CA -1.195 57.067 58.100 0.270 0.000 1.038 156 Y CB 2.138 40.695 38.460 0.162 0.000 1.297 156 Y HN 0.391 nan 8.280 nan 0.000 0.467 157 Y N 1.165 121.683 120.300 0.363 0.000 2.386 157 Y HA 0.552 5.102 4.550 0.000 0.000 0.334 157 Y C -1.228 174.770 175.900 0.164 0.000 1.002 157 Y CA -1.755 56.467 58.100 0.203 0.000 1.068 157 Y CB 1.345 39.865 38.460 0.100 0.000 1.203 157 Y HN 0.910 nan 8.280 nan 0.000 0.443 158 C N 10.339 129.356 119.300 -0.471 0.000 2.373 158 C HA 0.389 4.849 4.460 0.000 0.000 0.354 158 C C -1.036 173.474 174.990 -0.801 0.000 1.249 158 C CA -1.901 56.875 59.018 -0.404 0.000 1.784 158 C CB 0.128 27.812 27.740 -0.093 0.000 2.408 158 C HN 0.819 nan 8.230 nan 0.000 0.542 159 P HA -0.045 nan 4.420 nan 0.000 0.222 159 P C 1.509 178.668 177.300 -0.234 0.000 1.147 159 P CA 1.266 64.181 63.100 -0.308 0.000 0.790 159 P CB -0.064 31.590 31.700 -0.077 0.000 0.780 160 c N -0.753 117.686 118.600 -0.269 0.000 2.442 160 c HA -0.088 4.482 4.570 0.000 0.000 0.279 160 c C 2.100 175.821 174.090 -0.615 0.000 1.237 160 c CA 1.272 57.349 56.329 -0.420 0.000 1.722 160 c CB -2.060 40.205 42.510 -0.408 0.000 2.056 160 c HN 0.403 nan 8.230 nan 0.000 0.469 161 H N -1.857 117.207 119.070 -0.010 0.000 3.230 161 H HA 0.357 4.913 4.556 0.000 0.000 0.259 161 H C 1.133 176.439 175.328 -0.036 0.000 1.195 161 H CA 0.602 56.657 56.048 0.012 0.000 1.112 161 H CB 0.153 29.958 29.762 0.071 0.000 1.638 161 H HN 0.433 nan 8.280 nan 0.000 0.624 162 G N 1.189 109.947 108.800 -0.070 0.000 2.248 162 G HA2 -0.275 3.685 3.960 0.000 0.000 0.252 162 G HA3 -0.275 3.685 3.960 0.000 0.000 0.252 162 G C -0.262 174.578 174.900 -0.100 0.000 1.085 162 G CA 0.142 45.217 45.100 -0.041 0.000 0.845 162 G HN 0.279 nan 8.290 nan 0.000 0.494 163 S N 1.086 116.674 115.700 -0.186 0.000 2.465 163 S HA 0.459 4.929 4.470 0.000 0.000 0.279 163 S C 0.241 174.748 174.600 -0.154 0.000 1.201 163 S CA -0.540 57.574 58.200 -0.144 0.000 1.053 163 S CB 0.527 63.712 63.200 -0.026 0.000 0.953 163 S HN 0.407 nan 8.310 nan 0.000 0.488 164 H N 2.584 121.608 119.070 -0.077 0.000 2.489 164 H HA 0.359 4.915 4.556 0.000 0.000 0.322 164 H C -1.046 174.077 175.328 -0.343 0.000 1.091 164 H CA 0.029 56.105 56.048 0.046 0.000 1.291 164 H CB 0.802 30.668 29.762 0.173 0.000 1.436 164 H HN 0.538 nan 8.280 nan 0.000 0.480 165 Y N 0.902 121.350 120.300 0.247 0.000 2.512 165 Y HA 0.107 4.657 4.550 0.000 0.000 0.348 165 Y C 0.318 176.347 175.900 0.215 0.000 0.990 165 Y CA -1.151 57.057 58.100 0.180 0.000 1.033 165 Y CB 1.257 39.903 38.460 0.310 0.000 1.259 165 Y HN 0.620 nan 8.280 nan 0.000 0.461 166 D N 0.277 120.839 120.400 0.271 0.000 2.451 166 D HA 0.400 5.040 4.640 0.000 0.000 0.259 166 D C 0.938 177.356 176.300 0.197 0.000 1.201 166 D CA -0.395 53.747 54.000 0.238 0.000 1.028 166 D CB 0.685 41.587 40.800 0.170 0.000 1.095 166 D HN 0.574 nan 8.370 nan 0.000 0.539 167 A N -0.528 122.350 122.820 0.095 0.000 2.225 167 A HA -0.085 4.235 4.320 0.000 0.000 0.215 167 A C 1.933 179.591 177.584 0.123 0.000 1.164 167 A CA 1.425 53.471 52.037 0.014 0.000 0.710 167 A CB -0.856 18.136 19.000 -0.014 0.000 0.780 167 A HN 0.427 nan 8.150 nan 0.000 0.473 168 S N -1.939 113.868 115.700 0.179 0.000 2.517 168 S HA 0.357 4.827 4.470 0.000 0.000 0.214 168 S C 1.332 176.096 174.600 0.273 0.000 0.991 168 S CA 1.239 59.560 58.200 0.201 0.000 0.906 168 S CB -0.174 63.120 63.200 0.158 0.000 0.789 168 S HN 1.731 nan 8.310 nan 0.000 0.513 169 G N 1.374 110.394 108.800 0.366 0.000 2.141 169 G HA2 -0.213 3.747 3.960 0.000 0.000 0.231 169 G HA3 -0.213 3.747 3.960 0.000 0.000 0.231 169 G C 0.028 175.172 174.900 0.407 0.000 0.984 169 G CA -0.102 45.246 45.100 0.413 0.000 0.660 169 G HN 0.525 nan 8.290 nan 0.000 0.525 170 R N -0.550 120.139 120.500 0.314 0.000 2.531 170 R HA 0.563 4.903 4.340 0.000 0.000 0.273 170 R C 0.267 176.647 176.300 0.133 0.000 1.070 170 R CA -0.823 55.410 56.100 0.222 0.000 1.112 170 R CB 0.967 31.329 30.300 0.104 0.000 1.049 170 R HN 0.226 nan 8.270 nan 0.000 0.508 171 I N 2.565 123.133 120.570 -0.004 0.000 2.436 171 I HA 0.026 4.196 4.170 0.000 0.000 0.289 171 I C 0.673 176.585 176.117 -0.342 0.000 1.083 171 I CA 0.430 61.521 61.300 -0.349 0.000 1.372 171 I CB 0.519 38.363 38.000 -0.260 0.000 1.408 171 I HN 0.527 nan 8.210 nan 0.000 0.516 172 R N 5.538 125.720 120.500 -0.530 0.000 2.164 172 R HA 0.302 4.642 4.340 0.000 0.000 0.198 172 R C 0.124 176.157 176.300 -0.445 0.000 1.028 172 R CA 0.324 56.032 56.100 -0.654 0.000 1.083 172 R CB -0.114 29.218 30.300 -1.613 0.000 1.026 172 R HN 0.552 nan 8.270 nan 0.000 0.514 173 K N -0.311 119.888 120.400 -0.336 0.000 2.498 173 K HA 0.466 4.786 4.320 0.000 0.000 0.254 173 K C -0.907 175.697 176.600 0.006 0.000 0.933 173 K CA 0.055 56.320 56.287 -0.037 0.000 0.806 173 K CB 2.139 34.751 32.500 0.187 0.000 1.301 173 K HN 0.256 nan 8.250 nan 0.000 0.432 174 G N 2.906 111.703 108.800 -0.006 0.000 2.408 174 G HA2 -0.097 3.863 3.960 0.000 0.000 0.682 174 G HA3 -0.097 3.863 3.960 0.000 0.000 0.682 174 G C -2.536 172.272 174.900 -0.152 0.000 1.303 174 G CA -0.762 44.305 45.100 -0.055 0.000 0.966 174 G HN 0.443 nan 8.290 nan 0.000 0.560 175 P HA 0.276 nan 4.420 nan 0.000 0.219 175 P C 1.314 178.415 177.300 -0.332 0.000 1.150 175 P CA 1.406 64.265 63.100 -0.401 0.000 0.814 175 P CB -0.001 31.186 31.700 -0.854 0.000 0.787 176 A N 1.819 124.491 122.820 -0.246 0.000 2.583 176 A HA -0.022 4.298 4.320 0.000 0.000 0.249 176 A C -0.809 176.737 177.584 -0.064 0.000 1.035 176 A CA -0.297 51.726 52.037 -0.025 0.000 0.777 176 A CB -0.592 18.441 19.000 0.055 0.000 0.942 176 A HN 0.190 nan 8.150 nan 0.000 0.516 177 P HA -0.084 nan 4.420 nan 0.000 0.215 177 P C -0.007 176.974 177.300 -0.531 0.000 1.157 177 P CA 1.466 64.384 63.100 -0.303 0.000 0.859 177 P CB 0.051 31.594 31.700 -0.262 0.000 0.786 178 Y N -1.175 119.167 120.300 0.069 0.000 2.753 178 Y HA 0.395 4.945 4.550 0.000 0.000 0.324 178 Y C 1.118 177.100 175.900 0.136 0.000 1.147 178 Y CA -1.356 56.791 58.100 0.078 0.000 1.173 178 Y CB -0.126 38.377 38.460 0.072 0.000 1.361 178 Y HN -0.260 nan 8.280 nan 0.000 0.545 179 N N 0.518 119.413 118.700 0.324 0.000 2.493 179 N HA 0.277 5.017 4.740 0.000 0.000 0.275 179 N C -0.840 174.833 175.510 0.272 0.000 1.186 179 N CA -0.532 52.705 53.050 0.313 0.000 0.978 179 N CB 0.706 39.331 38.487 0.231 0.000 1.184 179 N HN 0.472 nan 8.380 nan 0.000 0.487 180 L N 0.948 122.305 121.223 0.223 0.000 2.584 180 L HA -0.039 4.301 4.340 0.000 0.000 0.272 180 L C 1.368 178.274 176.870 0.060 0.000 1.195 180 L CA 0.251 55.104 54.840 0.021 0.000 0.920 180 L CB -0.121 41.842 42.059 -0.160 0.000 1.173 180 L HN 0.522 nan 8.230 nan 0.000 0.489 181 E N 3.082 123.304 120.200 0.036 0.000 2.568 181 E HA -0.010 4.340 4.350 0.000 0.000 0.262 181 E C -1.021 175.621 176.600 0.069 0.000 0.961 181 E CA -0.310 56.119 56.400 0.049 0.000 0.945 181 E CB 0.823 30.538 29.700 0.025 0.000 0.924 181 E HN 0.322 nan 8.360 nan 0.000 0.467 182 V N 8.217 128.191 119.914 0.100 0.000 2.294 182 V HA 0.252 4.372 4.120 0.000 0.000 0.272 182 V C -1.759 174.426 176.094 0.152 0.000 1.027 182 V CA -1.450 60.935 62.300 0.142 0.000 0.823 182 V CB 0.777 32.704 31.823 0.173 0.000 1.030 182 V HN 0.748 nan 8.190 nan 0.000 0.457 183 P HA 0.026 nan 4.420 nan 0.000 0.269 183 P C 0.074 177.510 177.300 0.227 0.000 1.215 183 P CA 0.046 63.246 63.100 0.167 0.000 0.780 183 P CB 0.668 32.432 31.700 0.106 0.000 0.898 184 T N 2.920 117.576 114.554 0.170 0.000 2.743 184 T HA 0.330 4.680 4.350 0.000 0.000 0.290 184 T C -0.342 174.436 174.700 0.130 0.000 0.908 184 T CA -0.175 61.997 62.100 0.119 0.000 1.092 184 T CB -1.342 67.568 68.868 0.071 0.000 0.882 184 T HN 0.388 nan 8.240 nan 0.000 0.531 185 Y N 2.045 122.290 120.300 -0.092 0.000 0.000 185 Y HA 0.832 5.382 4.550 0.000 0.000 0.000 185 Y C -0.330 175.444 175.900 -0.210 0.000 0.000 185 Y CA -1.392 56.596 58.100 -0.187 0.000 0.000 185 Y CB 0.739 39.039 38.460 -0.266 0.000 0.000 185 Y HN 0.787 nan 8.280 nan 0.000 0.000 186 Q N 0.222 nan 119.800 nan 0.000 0.000 186 Q HA 0.605 4.945 4.340 0.000 0.000 0.000 186 Q C -2.473 173.547 176.000 0.033 0.000 0.000 186 Q CA -0.914 54.896 55.803 0.012 0.000 0.000 186 Q CB 1.677 30.444 28.738 0.048 0.000 0.000 186 Q HN 0.685 nan 8.270 nan 0.000 0.000 187 F N 1.054 120.979 119.950 -0.042 0.000 3.348 187 F HA 0.250 4.777 4.527 0.000 0.000 0.367 187 F C -1.075 174.694 175.800 -0.051 0.000 1.214 187 F CA -0.657 57.313 58.000 -0.050 0.000 1.323 187 F CB 1.647 40.619 39.000 -0.047 0.000 1.721 187 F HN 0.185 nan 8.300 nan 0.000 0.733 188 V N 6.766 126.812 119.914 0.219 0.000 2.070 188 V HA 0.253 4.373 4.120 0.000 0.000 0.239 188 V C 1.455 177.624 176.094 0.125 0.000 1.472 188 V CA 1.204 63.572 62.300 0.113 0.000 1.453 188 V CB -0.554 31.286 31.823 0.030 0.000 1.503 188 V HN 1.095 nan 8.190 nan 0.000 0.501 189 G N 2.797 111.652 108.800 0.091 0.000 2.987 189 G HA2 -0.363 3.597 3.960 0.000 0.000 0.363 189 G HA3 -0.363 3.597 3.960 0.000 0.000 0.363 189 G C 0.326 175.209 174.900 -0.028 0.000 1.224 189 G CA 1.026 46.116 45.100 -0.016 0.000 1.042 189 G HN 0.665 nan 8.290 nan 0.000 0.644 190 D N -0.134 120.272 120.400 0.010 0.000 2.891 190 D HA 0.494 5.134 4.640 0.000 0.000 0.224 190 D C -0.348 175.955 176.300 0.004 0.000 1.321 190 D CA 0.142 54.151 54.000 0.014 0.000 0.929 190 D CB 0.970 41.776 40.800 0.009 0.000 1.551 190 D HN 0.306 nan 8.370 nan 0.000 0.574 191 D N 1.714 122.093 120.400 -0.035 0.000 4.189 191 D HA -0.064 4.577 4.640 0.000 0.000 0.109 191 D C -0.366 175.860 176.300 -0.124 0.000 0.455 191 D CA 0.113 54.073 54.000 -0.067 0.000 0.634 191 D CB -0.253 40.532 40.800 -0.024 0.000 1.568 191 D HN 0.371 nan 8.370 nan 0.000 0.200 192 L N 0.734 121.884 121.223 -0.122 0.000 2.415 192 L HA 0.751 5.091 4.340 0.000 0.000 0.256 192 L C -0.800 175.936 176.870 -0.222 0.000 1.010 192 L CA -0.962 53.776 54.840 -0.170 0.000 0.826 192 L CB 3.190 45.184 42.059 -0.108 0.000 1.405 192 L HN -0.130 nan 8.230 nan 0.000 0.410 193 V N 2.179 121.900 119.914 -0.322 0.000 2.567 193 V HA 0.408 4.528 4.120 0.000 0.000 0.298 193 V C -1.040 174.831 176.094 -0.372 0.000 1.047 193 V CA -0.352 61.691 62.300 -0.428 0.000 0.880 193 V CB 2.167 33.679 31.823 -0.519 0.000 1.009 193 V HN 0.409 nan 8.190 nan 0.000 0.429 194 V N 7.981 127.702 119.914 -0.323 0.000 2.339 194 V HA 0.354 4.474 4.120 0.000 0.000 0.261 194 V C 0.163 176.117 176.094 -0.233 0.000 1.058 194 V CA -0.228 61.928 62.300 -0.240 0.000 0.897 194 V CB 1.189 32.919 31.823 -0.155 0.000 1.052 194 V HN 0.645 nan 8.190 nan 0.000 0.480 195 V N 4.683 124.410 119.914 -0.311 0.000 2.439 195 V HA 0.987 5.107 4.120 0.000 0.000 0.282 195 V C 0.708 176.662 176.094 -0.233 0.000 1.039 195 V CA 0.488 62.581 62.300 -0.345 0.000 0.913 195 V CB 0.942 32.359 31.823 -0.677 0.000 0.983 195 V HN 1.098 nan 8.190 nan 0.000 0.460 196 G N 0.000 108.787 108.800 -0.021 0.000 5.446 196 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 196 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 196 G CA 0.000 45.248 45.100 0.246 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925