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 3l70_1_E 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 0.000 176.070 176.094 -0.040 0.000 1.182 1 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 1 V CB 0.000 31.791 31.823 -0.054 0.000 1.184 2 H N 1.372 120.446 119.070 0.006 0.000 2.489 2 H HA -0.060 4.496 4.556 -0.000 0.000 0.293 2 H C 1.246 176.579 175.328 0.008 0.000 1.066 2 H CA 2.050 58.102 56.048 0.008 0.000 1.305 2 H CB -0.266 29.500 29.762 0.007 0.000 1.386 2 H HN 0.791 nan 8.280 nan 0.000 0.551 3 N N 1.219 119.473 118.700 -0.743 0.000 2.223 3 N HA -0.117 4.623 4.740 -0.000 0.000 0.185 3 N C 0.658 176.067 175.510 -0.168 0.000 1.016 3 N CA 1.205 53.986 53.050 -0.449 0.000 0.863 3 N CB -0.092 38.167 38.487 -0.380 0.000 0.983 3 N HN 0.441 nan 8.380 nan 0.000 0.429 4 D N 0.852 121.179 120.400 -0.122 0.000 2.363 4 D HA 0.025 4.665 4.640 -0.000 0.000 0.226 4 D C 0.318 176.606 176.300 -0.019 0.000 1.020 4 D CA 0.225 54.193 54.000 -0.054 0.000 0.892 4 D CB 0.275 41.051 40.800 -0.039 0.000 0.900 4 D HN -0.008 nan 8.370 nan 0.000 0.531 5 V N 1.176 121.088 119.914 -0.004 0.000 2.509 5 V HA 0.375 4.495 4.120 -0.000 0.000 0.284 5 V C 0.576 176.691 176.094 0.034 0.000 1.047 5 V CA -0.224 62.093 62.300 0.028 0.000 0.952 5 V CB 1.560 33.417 31.823 0.057 0.000 0.988 5 V HN 0.131 nan 8.190 nan 0.000 0.469 6 T N 1.155 115.731 114.554 0.037 0.000 2.896 6 T HA 0.643 4.993 4.350 -0.000 0.000 0.297 6 T C -0.743 173.993 174.700 0.060 0.000 1.108 6 T CA -0.776 61.350 62.100 0.044 0.000 1.004 6 T CB 1.588 70.475 68.868 0.033 0.000 1.159 6 T HN 0.223 nan 8.240 nan 0.000 0.499 7 V N 3.182 123.145 119.914 0.080 0.000 2.508 7 V HA 0.298 4.418 4.120 -0.000 0.000 0.281 7 V C -1.631 174.540 176.094 0.129 0.000 1.041 7 V CA -1.035 61.342 62.300 0.127 0.000 1.016 7 V CB 0.007 31.921 31.823 0.152 0.000 0.984 7 V HN 0.828 nan 8.190 nan 0.000 0.478 8 P HA 0.106 nan 4.420 nan 0.000 0.271 8 P C -0.676 176.628 177.300 0.007 0.000 1.238 8 P CA -0.354 62.744 63.100 -0.002 0.000 0.794 8 P CB 0.327 31.957 31.700 -0.117 0.000 0.959 9 D N -0.305 120.057 120.400 -0.065 0.000 2.312 9 D HA 0.134 4.774 4.640 -0.000 0.000 0.252 9 D C -0.577 175.660 176.300 -0.106 0.000 1.150 9 D CA -0.023 53.976 54.000 -0.002 0.000 0.870 9 D CB -0.009 40.788 40.800 -0.004 0.000 1.153 9 D HN 0.143 nan 8.370 nan 0.000 0.457 10 F N 2.016 122.026 119.950 0.100 0.000 2.668 10 F HA 0.159 4.686 4.527 -0.000 0.000 0.297 10 F C 2.097 177.985 175.800 0.147 0.000 1.124 10 F CA -0.247 57.867 58.000 0.190 0.000 1.353 10 F CB 0.164 39.255 39.000 0.151 0.000 0.992 10 F HN 0.316 nan 8.300 nan 0.000 0.524 11 S N 0.510 116.295 115.700 0.143 0.000 2.400 11 S HA -0.227 4.243 4.470 -0.000 0.000 0.232 11 S C 2.376 176.958 174.600 -0.030 0.000 1.025 11 S CA 1.221 59.456 58.200 0.058 0.000 0.993 11 S CB -0.292 62.914 63.200 0.010 0.000 0.808 11 S HN 0.441 nan 8.310 nan 0.000 0.478 12 A N -0.408 122.313 122.820 -0.165 0.000 2.216 12 A HA 0.047 4.367 4.320 -0.000 0.000 0.214 12 A C 1.206 178.403 177.584 -0.646 0.000 1.160 12 A CA 0.886 52.651 52.037 -0.453 0.000 0.725 12 A CB -0.439 18.157 19.000 -0.674 0.000 0.784 12 A HN 0.650 nan 8.150 nan 0.000 0.472 13 Y N -1.856 118.492 120.300 0.079 0.000 2.435 13 Y HA 0.284 4.834 4.550 -0.000 0.000 0.270 13 Y C 0.944 176.894 175.900 0.083 0.000 1.093 13 Y CA -0.880 57.279 58.100 0.097 0.000 1.226 13 Y CB 0.141 38.705 38.460 0.172 0.000 1.289 13 Y HN 0.020 nan 8.280 nan 0.000 0.529 14 R N 2.052 122.690 120.500 0.230 0.000 2.698 14 R HA 0.127 4.467 4.340 -0.000 0.000 0.266 14 R C 0.210 176.552 176.300 0.070 0.000 1.026 14 R CA -0.041 56.140 56.100 0.134 0.000 1.102 14 R CB 0.416 30.781 30.300 0.109 0.000 0.978 14 R HN 0.130 nan 8.270 nan 0.000 0.436 15 R N 1.601 122.126 120.500 0.040 0.000 2.679 15 R HA -0.082 4.258 4.340 -0.000 0.000 0.269 15 R C 1.372 177.669 176.300 -0.005 0.000 1.076 15 R CA -0.185 55.918 56.100 0.006 0.000 1.160 15 R CB 0.389 30.681 30.300 -0.013 0.000 1.054 15 R HN 0.752 nan 8.270 nan 0.000 0.507 16 E N 1.667 121.852 120.200 -0.025 0.000 2.065 16 E HA -0.302 4.048 4.350 -0.000 0.000 0.201 16 E C 0.547 177.135 176.600 -0.021 0.000 1.016 16 E CA 2.016 58.401 56.400 -0.026 0.000 0.818 16 E CB 0.063 29.737 29.700 -0.042 0.000 0.749 16 E HN 0.505 nan 8.360 nan 0.000 0.453 17 D N 0.036 120.420 120.400 -0.027 0.000 2.263 17 D HA -0.125 4.515 4.640 -0.000 0.000 0.208 17 D C 1.671 177.964 176.300 -0.011 0.000 0.971 17 D CA 1.331 55.318 54.000 -0.021 0.000 0.867 17 D CB 0.187 40.971 40.800 -0.026 0.000 0.929 17 D HN 0.308 nan 8.370 nan 0.000 0.492 18 V N -2.085 117.825 119.914 -0.006 0.000 3.214 18 V HA 0.250 4.369 4.120 -0.000 0.000 0.330 18 V C 1.606 177.708 176.094 0.013 0.000 1.403 18 V CA -0.189 62.112 62.300 0.002 0.000 1.143 18 V CB 0.372 32.194 31.823 -0.001 0.000 1.098 18 V HN -0.168 nan 8.190 nan 0.000 0.463 19 M N 1.882 121.489 119.600 0.011 0.000 2.254 19 M HA 0.172 4.652 4.480 -0.000 0.000 0.265 19 M C 0.833 177.143 176.300 0.017 0.000 1.066 19 M CA 1.380 56.691 55.300 0.018 0.000 1.123 19 M CB -0.240 32.364 32.600 0.007 0.000 1.388 19 M HN 0.592 nan 8.290 nan 0.000 0.425 20 D N -0.014 120.392 120.400 0.009 0.000 2.316 20 D HA 0.374 5.014 4.640 -0.000 0.000 0.245 20 D C 0.768 177.074 176.300 0.011 0.000 1.171 20 D CA 0.327 54.332 54.000 0.008 0.000 0.856 20 D CB 1.183 41.985 40.800 0.003 0.000 1.090 20 D HN 0.292 nan 8.370 nan 0.000 0.476 21 A N 2.980 125.809 122.820 0.015 0.000 2.216 21 A HA -0.038 4.282 4.320 -0.000 0.000 0.214 21 A C 1.607 179.197 177.584 0.011 0.000 1.160 21 A CA 1.404 53.450 52.037 0.016 0.000 0.725 21 A CB -0.483 18.529 19.000 0.021 0.000 0.784 21 A HN 0.643 nan 8.150 nan 0.000 0.472 22 T N -4.374 110.185 114.554 0.008 0.000 3.129 22 T HA 0.274 4.624 4.350 -0.000 0.000 0.267 22 T C 0.286 174.988 174.700 0.004 0.000 1.018 22 T CA 0.199 62.303 62.100 0.005 0.000 0.903 22 T CB -0.005 68.866 68.868 0.004 0.000 1.067 22 T HN 0.072 nan 8.240 nan 0.000 0.549 23 T N 2.106 116.662 114.554 0.003 0.000 2.855 23 T HA 0.573 4.923 4.350 -0.000 0.000 0.281 23 T C -0.152 174.549 174.700 0.001 0.000 1.007 23 T CA -0.526 61.575 62.100 0.001 0.000 1.009 23 T CB 1.744 70.612 68.868 -0.001 0.000 0.983 23 T HN 0.285 nan 8.240 nan 0.000 0.455 24 S N 1.325 117.025 115.700 -0.000 0.000 2.549 24 S HA 0.103 4.573 4.470 -0.000 0.000 0.283 24 S C 1.468 176.066 174.600 -0.002 0.000 1.320 24 S CA -0.208 57.992 58.200 -0.001 0.000 1.058 24 S CB 0.274 63.473 63.200 -0.000 0.000 0.882 24 S HN 0.788 nan 8.310 nan 0.000 0.498 25 S N 4.014 119.712 115.700 -0.004 0.000 2.528 25 S HA 0.034 4.503 4.470 -0.000 0.000 0.219 25 S C 1.452 176.047 174.600 -0.007 0.000 0.985 25 S CA -0.253 57.943 58.200 -0.006 0.000 0.914 25 S CB -0.099 63.095 63.200 -0.009 0.000 0.776 25 S HN 0.761 nan 8.310 nan 0.000 0.526 26 Q N 2.219 122.016 119.800 -0.005 0.000 2.079 26 Q HA -0.076 4.264 4.340 -0.000 0.000 0.200 26 Q C 2.505 178.504 176.000 -0.002 0.000 0.974 26 Q CA 2.078 57.879 55.803 -0.003 0.000 0.840 26 Q CB -1.540 27.198 28.738 -0.000 0.000 0.898 26 Q HN 0.891 nan 8.270 nan 0.000 0.430 27 T N -0.720 113.833 114.554 -0.002 0.000 2.778 27 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 27 T C 1.902 176.600 174.700 -0.003 0.000 1.050 27 T CA 1.701 63.800 62.100 -0.001 0.000 1.137 27 T CB -0.332 68.535 68.868 -0.002 0.000 0.860 27 T HN 0.310 nan 8.240 nan 0.000 0.468 28 S N 0.914 116.610 115.700 -0.006 0.000 2.540 28 S HA 0.177 4.647 4.470 -0.000 0.000 0.218 28 S C 2.043 176.636 174.600 -0.011 0.000 0.977 28 S CA 0.348 58.542 58.200 -0.010 0.000 0.918 28 S CB -0.225 62.966 63.200 -0.016 0.000 0.806 28 S HN 0.703 nan 8.310 nan 0.000 0.496 29 S N 2.431 118.126 115.700 -0.009 0.000 2.382 29 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 29 S C 1.625 176.220 174.600 -0.009 0.000 1.027 29 S CA 0.943 59.135 58.200 -0.013 0.000 0.991 29 S CB -0.639 62.555 63.200 -0.009 0.000 0.823 29 S HN 0.663 nan 8.310 nan 0.000 0.469 30 E N 1.044 121.247 120.200 0.005 0.000 2.204 30 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 30 E C 1.448 178.061 176.600 0.022 0.000 0.989 30 E CA 1.131 57.542 56.400 0.019 0.000 0.824 30 E CB -0.242 29.473 29.700 0.026 0.000 0.756 30 E HN 0.555 nan 8.360 nan 0.000 0.477 31 D N 0.709 121.118 120.400 0.014 0.000 2.091 31 D HA -0.068 4.572 4.640 -0.000 0.000 0.199 31 D C 1.971 178.289 176.300 0.030 0.000 0.980 31 D CA 0.924 54.938 54.000 0.023 0.000 0.831 31 D CB 0.022 40.822 40.800 0.001 0.000 0.987 31 D HN 0.009 nan 8.370 nan 0.000 0.460 32 R N 0.325 120.824 120.500 -0.002 0.000 2.096 32 R HA -0.038 4.302 4.340 -0.000 0.000 0.235 32 R C 2.142 178.420 176.300 -0.038 0.000 1.127 32 R CA 1.026 57.122 56.100 -0.006 0.000 0.968 32 R CB -0.010 30.271 30.300 -0.031 0.000 0.861 32 R HN 0.147 nan 8.270 nan 0.000 0.440 33 K N -0.431 119.905 120.400 -0.107 0.000 2.167 33 K HA 0.002 4.322 4.320 -0.000 0.000 0.203 33 K C 2.150 178.616 176.600 -0.224 0.000 1.052 33 K CA 1.008 57.105 56.287 -0.316 0.000 0.956 33 K CB -0.042 32.288 32.500 -0.285 0.000 0.735 33 K HN 0.258 nan 8.250 nan 0.000 0.451 34 G N 1.020 109.817 108.800 -0.004 0.000 2.418 34 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 34 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 34 G C 1.306 176.270 174.900 0.106 0.000 1.158 34 G CA 0.423 45.576 45.100 0.088 0.000 0.771 34 G HN 0.213 nan 8.290 nan 0.000 0.545 35 F N 2.190 122.119 119.950 -0.035 0.000 2.051 35 F HA -0.058 4.469 4.527 -0.000 0.000 0.296 35 F C 2.935 178.723 175.800 -0.020 0.000 1.122 35 F CA 1.890 59.878 58.000 -0.021 0.000 1.201 35 F CB -0.460 38.522 39.000 -0.031 0.000 0.978 35 F HN 0.147 nan 8.300 nan 0.000 0.472 36 S N -0.564 115.111 115.700 -0.042 0.000 2.370 36 S HA -0.237 4.233 4.470 -0.000 0.000 0.226 36 S C 1.977 176.528 174.600 -0.082 0.000 1.033 36 S CA 1.611 59.722 58.200 -0.148 0.000 1.011 36 S CB -0.892 62.231 63.200 -0.127 0.000 0.852 36 S HN 0.552 nan 8.310 nan 0.000 0.457 37 Y N 0.478 120.736 120.300 -0.070 0.000 2.352 37 Y HA -0.056 4.493 4.550 -0.000 0.000 0.292 37 Y C 2.321 178.160 175.900 -0.102 0.000 1.136 37 Y CA 0.086 58.147 58.100 -0.066 0.000 1.227 37 Y CB -0.105 38.337 38.460 -0.029 0.000 0.991 37 Y HN 0.211 nan 8.280 nan 0.000 0.545 38 L N -0.516 120.710 121.223 0.006 0.000 2.093 38 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 38 L C 2.030 178.812 176.870 -0.146 0.000 1.085 38 L CA 1.294 56.089 54.840 -0.074 0.000 0.755 38 L CB -0.716 41.276 42.059 -0.112 0.000 0.904 38 L HN -0.043 nan 8.230 nan 0.000 0.435 39 V N -0.609 119.148 119.914 -0.261 0.000 2.295 39 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 39 V C 2.489 178.522 176.094 -0.101 0.000 1.049 39 V CA 2.250 64.412 62.300 -0.231 0.000 1.024 39 V CB -0.993 30.652 31.823 -0.296 0.000 0.648 39 V HN 0.538 nan 8.190 nan 0.000 0.447 40 T N 0.489 115.014 114.554 -0.048 0.000 2.652 40 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 40 T C 2.057 176.744 174.700 -0.021 0.000 1.039 40 T CA 1.838 63.933 62.100 -0.007 0.000 1.153 40 T CB -0.536 68.363 68.868 0.052 0.000 0.863 40 T HN 0.573 nan 8.240 nan 0.000 0.428 41 A N 1.125 123.932 122.820 -0.021 0.000 1.940 41 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 41 A C 2.526 180.092 177.584 -0.029 0.000 1.176 41 A CA 2.204 54.223 52.037 -0.029 0.000 0.631 41 A CB -1.215 17.770 19.000 -0.025 0.000 0.814 41 A HN 0.516 nan 8.150 nan 0.000 0.446 42 T N 0.122 114.652 114.554 -0.040 0.000 2.821 42 T HA 0.050 4.400 4.350 -0.000 0.000 0.267 42 T C 2.234 176.916 174.700 -0.029 0.000 1.046 42 T CA 1.349 63.425 62.100 -0.039 0.000 1.139 42 T CB -0.418 68.417 68.868 -0.055 0.000 0.871 42 T HN 0.611 nan 8.240 nan 0.000 0.454 43 A N 0.887 123.690 122.820 -0.029 0.000 1.883 43 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 43 A C 2.689 180.268 177.584 -0.007 0.000 1.186 43 A CA 1.634 53.660 52.037 -0.017 0.000 0.624 43 A CB -1.390 17.601 19.000 -0.016 0.000 0.822 43 A HN 0.637 nan 8.150 nan 0.000 0.444 44 C N -1.216 118.077 119.300 -0.012 0.000 2.413 44 C HA -0.059 4.401 4.460 -0.000 0.000 0.277 44 C C 2.732 177.724 174.990 0.004 0.000 1.265 44 C CA 1.029 60.043 59.018 -0.008 0.000 1.752 44 C CB -1.323 26.407 27.740 -0.018 0.000 1.998 44 C HN 0.467 nan 8.230 nan 0.000 0.489 45 V N 1.372 121.287 119.914 0.002 0.000 2.307 45 V HA -0.176 3.944 4.120 -0.000 0.000 0.245 45 V C 2.735 178.856 176.094 0.045 0.000 1.045 45 V CA 2.167 64.477 62.300 0.017 0.000 1.024 45 V CB -1.292 30.530 31.823 -0.001 0.000 0.651 45 V HN 0.583 nan 8.190 nan 0.000 0.449 46 A N -0.187 122.649 122.820 0.027 0.000 1.902 46 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 46 A C 2.402 180.044 177.584 0.095 0.000 1.181 46 A CA 2.574 54.641 52.037 0.049 0.000 0.623 46 A CB -0.974 18.034 19.000 0.013 0.000 0.818 46 A HN 0.499 nan 8.150 nan 0.000 0.443 47 T N 0.154 114.738 114.554 0.050 0.000 2.777 47 T HA 0.034 4.384 4.350 -0.000 0.000 0.266 47 T C 2.227 176.944 174.700 0.029 0.000 1.040 47 T CA 1.446 63.565 62.100 0.033 0.000 1.141 47 T CB -0.425 68.448 68.868 0.009 0.000 0.868 47 T HN 0.589 nan 8.240 nan 0.000 0.444 48 A N 0.514 123.354 122.820 0.034 0.000 1.972 48 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 48 A C 2.070 179.669 177.584 0.025 0.000 1.169 48 A CA 1.551 53.598 52.037 0.017 0.000 0.635 48 A CB -0.949 18.064 19.000 0.021 0.000 0.810 48 A HN 0.628 nan 8.150 nan 0.000 0.446 49 Y N 0.527 120.806 120.300 -0.036 0.000 2.163 49 Y HA -0.047 4.503 4.550 -0.000 0.000 0.288 49 Y C 2.601 178.473 175.900 -0.047 0.000 1.136 49 Y CA 1.326 59.404 58.100 -0.037 0.000 1.147 49 Y CB -0.542 37.900 38.460 -0.031 0.000 0.987 49 Y HN 0.291 nan 8.280 nan 0.000 0.509 50 A N 0.645 123.435 122.820 -0.049 0.000 1.898 50 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 50 A C 2.416 179.880 177.584 -0.201 0.000 1.181 50 A CA 1.905 53.859 52.037 -0.138 0.000 0.620 50 A CB -1.525 17.475 19.000 0.000 0.000 0.819 50 A HN 0.625 nan 8.150 nan 0.000 0.442 51 A N -0.040 122.696 122.820 -0.140 0.000 1.877 51 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 51 A C 2.175 179.649 177.584 -0.184 0.000 1.186 51 A CA 2.045 53.995 52.037 -0.145 0.000 0.620 51 A CB -0.478 18.468 19.000 -0.090 0.000 0.822 51 A HN 0.391 nan 8.150 nan 0.000 0.443 52 K N 0.392 120.684 120.400 -0.181 0.000 2.074 52 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 52 K C 1.587 178.048 176.600 -0.232 0.000 1.048 52 K CA 1.992 58.171 56.287 -0.179 0.000 0.926 52 K CB -0.579 31.827 32.500 -0.156 0.000 0.713 52 K HN 0.522 nan 8.250 nan 0.000 0.444 53 N N 0.483 118.983 118.700 -0.334 0.000 2.080 53 N HA -0.122 4.618 4.740 -0.000 0.000 0.189 53 N C 2.020 177.354 175.510 -0.293 0.000 1.036 53 N CA 1.377 54.234 53.050 -0.322 0.000 0.846 53 N CB -0.338 37.894 38.487 -0.425 0.000 1.015 53 N HN -0.012 nan 8.380 nan 0.000 0.423 54 V N 1.456 121.161 119.914 -0.349 0.000 2.332 54 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 54 V C 2.520 178.258 176.094 -0.593 0.000 1.055 54 V CA 1.261 63.238 62.300 -0.537 0.000 1.038 54 V CB -0.495 30.999 31.823 -0.548 0.000 0.651 54 V HN 0.059 nan 8.190 nan 0.000 0.450 55 V N -0.353 119.353 119.914 -0.347 0.000 2.358 55 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 55 V C 2.560 178.583 176.094 -0.118 0.000 1.047 55 V CA 2.578 64.757 62.300 -0.200 0.000 1.035 55 V CB -0.921 30.829 31.823 -0.121 0.000 0.658 55 V HN 0.621 nan 8.190 nan 0.000 0.452 56 T N -0.390 114.086 114.554 -0.129 0.000 2.684 56 T HA -0.294 4.056 4.350 -0.000 0.000 0.267 56 T C 1.926 176.603 174.700 -0.037 0.000 1.036 56 T CA 1.941 63.995 62.100 -0.076 0.000 1.148 56 T CB -0.274 68.540 68.868 -0.091 0.000 0.863 56 T HN 0.560 nan 8.240 nan 0.000 0.436 57 Q N -0.019 119.740 119.800 -0.068 0.000 2.020 57 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 57 Q C 2.188 178.316 176.000 0.213 0.000 0.982 57 Q CA 1.572 57.394 55.803 0.032 0.000 0.838 57 Q CB -0.373 28.362 28.738 -0.005 0.000 0.899 57 Q HN 0.571 nan 8.270 nan 0.000 0.423 58 F N 0.222 120.151 119.950 -0.034 0.000 2.134 58 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 58 F C 2.232 178.016 175.800 -0.027 0.000 1.097 58 F CA -0.013 57.970 58.000 -0.028 0.000 1.264 58 F CB -0.080 38.903 39.000 -0.028 0.000 1.001 58 F HN 0.124 nan 8.300 nan 0.000 0.479 59 I N 0.589 121.255 120.570 0.161 0.000 2.163 59 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 59 I C 2.680 178.827 176.117 0.050 0.000 1.085 59 I CA 1.943 63.288 61.300 0.075 0.000 1.347 59 I CB -1.503 36.517 38.000 0.034 0.000 1.044 59 I HN 0.128 nan 8.210 nan 0.000 0.408 60 S N 0.480 116.207 115.700 0.046 0.000 2.507 60 S HA -0.102 4.368 4.470 -0.000 0.000 0.235 60 S C 1.996 176.613 174.600 0.028 0.000 0.988 60 S CA 0.943 59.160 58.200 0.027 0.000 0.944 60 S CB -0.698 62.513 63.200 0.018 0.000 0.762 60 S HN 0.555 nan 8.310 nan 0.000 0.526 61 S N 1.323 117.050 115.700 0.046 0.000 2.507 61 S HA 0.141 4.611 4.470 -0.000 0.000 0.235 61 S C 1.524 176.122 174.600 -0.003 0.000 0.988 61 S CA 0.434 58.647 58.200 0.021 0.000 0.944 61 S CB -0.665 62.542 63.200 0.013 0.000 0.762 61 S HN 0.590 nan 8.310 nan 0.000 0.526 62 L N 1.892 123.116 121.223 0.002 0.000 2.567 62 L HA 0.216 4.556 4.340 -0.000 0.000 0.225 62 L C 1.172 178.034 176.870 -0.014 0.000 1.119 62 L CA 0.049 54.882 54.840 -0.011 0.000 0.871 62 L CB -0.115 41.939 42.059 -0.008 0.000 1.036 62 L HN 0.421 nan 8.230 nan 0.000 0.459 63 S N -0.090 115.604 115.700 -0.010 0.000 2.693 63 S HA 0.592 5.062 4.470 -0.000 0.000 0.276 63 S C 0.457 175.045 174.600 -0.019 0.000 1.192 63 S CA -0.612 57.580 58.200 -0.015 0.000 0.994 63 S CB 1.511 64.705 63.200 -0.011 0.000 1.012 63 S HN 0.113 nan 8.310 nan 0.000 0.550 64 A N 2.075 124.881 122.820 -0.024 0.000 2.592 64 A HA 0.352 4.672 4.320 -0.000 0.000 0.250 64 A C 0.922 178.493 177.584 -0.023 0.000 1.017 64 A CA 0.198 52.218 52.037 -0.028 0.000 0.794 64 A CB -1.218 17.763 19.000 -0.032 0.000 0.917 64 A HN 1.315 nan 8.150 nan 0.000 0.515 65 S N 2.370 118.055 115.700 -0.024 0.000 2.645 65 S HA 0.558 5.028 4.470 -0.000 0.000 0.266 65 S C 1.503 176.091 174.600 -0.019 0.000 1.258 65 S CA -0.260 57.928 58.200 -0.020 0.000 0.990 65 S CB 1.247 64.434 63.200 -0.021 0.000 0.967 65 S HN 1.715 nan 8.310 nan 0.000 0.556 66 A N 1.469 124.280 122.820 -0.015 0.000 1.927 66 A HA -0.234 4.085 4.320 -0.000 0.000 0.220 66 A C 1.939 179.513 177.584 -0.015 0.000 1.185 66 A CA 2.048 54.077 52.037 -0.013 0.000 0.639 66 A CB -1.277 17.717 19.000 -0.009 0.000 0.820 66 A HN 0.999 nan 8.150 nan 0.000 0.451 67 D N -0.256 120.133 120.400 -0.018 0.000 2.144 67 D HA -0.098 4.541 4.640 -0.000 0.000 0.200 67 D C 1.860 178.144 176.300 -0.026 0.000 0.978 67 D CA 1.544 55.532 54.000 -0.020 0.000 0.833 67 D CB -0.828 39.959 40.800 -0.021 0.000 0.961 67 D HN 0.275 nan 8.370 nan 0.000 0.470 68 V N 1.259 121.154 119.914 -0.032 0.000 2.283 68 V HA -0.178 3.942 4.120 -0.000 0.000 0.243 68 V C 2.876 178.946 176.094 -0.040 0.000 1.039 68 V CA 1.046 63.320 62.300 -0.043 0.000 1.016 68 V CB -0.569 31.226 31.823 -0.047 0.000 0.650 68 V HN 0.168 nan 8.190 nan 0.000 0.449 69 L N 0.355 121.560 121.223 -0.029 0.000 2.187 69 L HA -0.181 4.159 4.340 -0.000 0.000 0.213 69 L C 2.601 179.464 176.870 -0.012 0.000 1.100 69 L CA 1.374 56.202 54.840 -0.020 0.000 0.765 69 L CB -0.773 41.278 42.059 -0.013 0.000 0.904 69 L HN 0.387 nan 8.230 nan 0.000 0.437 70 A N -0.246 122.566 122.820 -0.013 0.000 2.125 70 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 70 A C 1.952 179.535 177.584 -0.002 0.000 1.156 70 A CA 1.157 53.190 52.037 -0.006 0.000 0.671 70 A CB -0.353 18.642 19.000 -0.008 0.000 0.794 70 A HN 0.470 nan 8.150 nan 0.000 0.459 71 L N -1.187 120.026 121.223 -0.015 0.000 2.808 71 L HA 0.119 4.459 4.340 -0.000 0.000 0.246 71 L C 2.192 179.046 176.870 -0.027 0.000 1.153 71 L CA 0.511 55.340 54.840 -0.018 0.000 0.956 71 L CB 0.071 42.101 42.059 -0.049 0.000 1.270 71 L HN 0.405 nan 8.230 nan 0.000 0.528 72 S N 1.550 117.245 115.700 -0.008 0.000 2.359 72 S HA -0.145 4.325 4.470 -0.000 0.000 0.223 72 S C 0.903 175.599 174.600 0.159 0.000 1.039 72 S CA 1.321 59.527 58.200 0.011 0.000 1.042 72 S CB 0.105 63.318 63.200 0.021 0.000 0.915 72 S HN 0.565 nan 8.310 nan 0.000 0.439 73 K N -0.394 120.121 120.400 0.192 0.000 2.443 73 K HA 0.657 4.977 4.320 -0.000 0.000 0.251 73 K C -1.163 175.543 176.600 0.177 0.000 0.972 73 K CA -0.976 55.491 56.287 0.300 0.000 0.833 73 K CB 1.669 34.249 32.500 0.132 0.000 1.317 73 K HN 0.317 nan 8.250 nan 0.000 0.441 74 I N 1.129 121.748 120.570 0.083 0.000 2.569 74 I HA 0.238 4.408 4.170 -0.000 0.000 0.296 74 I C -1.229 174.768 176.117 -0.200 0.000 1.028 74 I CA -0.715 60.559 61.300 -0.042 0.000 1.082 74 I CB 2.011 40.000 38.000 -0.018 0.000 1.264 74 I HN 0.902 nan 8.210 nan 0.000 0.429 75 E N 7.937 128.022 120.200 -0.192 0.000 2.129 75 E HA 0.523 4.873 4.350 -0.000 0.000 0.268 75 E C -1.463 174.949 176.600 -0.313 0.000 0.900 75 E CA -0.701 55.554 56.400 -0.242 0.000 0.755 75 E CB 1.811 31.412 29.700 -0.164 0.000 1.117 75 E HN 0.515 nan 8.360 nan 0.000 0.410 76 I N 2.899 123.216 120.570 -0.422 0.000 2.412 76 I HA 0.251 4.421 4.170 -0.000 0.000 0.296 76 I C 0.087 175.977 176.117 -0.378 0.000 0.987 76 I CA -1.074 59.917 61.300 -0.515 0.000 1.180 76 I CB 1.740 39.291 38.000 -0.748 0.000 1.340 76 I HN 0.513 nan 8.210 nan 0.000 0.455 77 K N 6.188 126.427 120.400 -0.268 0.000 2.250 77 K HA 0.300 4.620 4.320 -0.000 0.000 0.285 77 K C 0.820 177.302 176.600 -0.197 0.000 1.097 77 K CA -0.331 55.849 56.287 -0.178 0.000 0.913 77 K CB 0.607 33.061 32.500 -0.077 0.000 1.179 77 K HN 0.661 nan 8.250 nan 0.000 0.462 78 L N 2.182 123.226 121.223 -0.299 0.000 2.043 78 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 78 L C 1.420 178.314 176.870 0.040 0.000 1.075 78 L CA 1.247 55.823 54.840 -0.439 0.000 0.752 78 L CB -0.501 41.301 42.059 -0.429 0.000 0.891 78 L HN 0.604 nan 8.230 nan 0.000 0.432 79 S N -1.446 114.297 115.700 0.073 0.000 4.069 79 S HA 0.149 4.619 4.470 -0.000 0.000 0.192 79 S C 0.107 174.774 174.600 0.111 0.000 1.441 79 S CA -0.123 58.155 58.200 0.131 0.000 0.994 79 S CB 0.222 63.480 63.200 0.098 0.000 1.456 79 S HN 0.423 nan 8.310 nan 0.000 0.458 80 D N 0.009 120.495 120.400 0.143 0.000 2.788 80 D HA 0.153 4.793 4.640 -0.000 0.000 0.447 80 D C -0.731 175.682 176.300 0.187 0.000 1.215 80 D CA -0.190 53.892 54.000 0.136 0.000 1.028 80 D CB 0.194 41.052 40.800 0.098 0.000 1.694 80 D HN 0.549 nan 8.370 nan 0.000 0.352 81 I N 3.361 124.092 120.570 0.268 0.000 2.337 81 I HA 0.338 4.508 4.170 -0.000 0.000 0.285 81 I C -2.103 174.272 176.117 0.430 0.000 1.041 81 I CA -1.868 59.648 61.300 0.360 0.000 1.199 81 I CB 1.162 39.463 38.000 0.501 0.000 1.370 81 I HN -0.121 nan 8.210 nan 0.000 0.470 82 P HA -0.005 nan 4.420 nan 0.000 0.267 82 P C -0.290 177.150 177.300 0.233 0.000 1.201 82 P CA 0.030 63.278 63.100 0.247 0.000 0.775 82 P CB 0.703 32.481 31.700 0.129 0.000 0.854 83 E N 0.269 120.466 120.200 -0.005 0.000 2.415 83 E HA 0.177 4.527 4.350 -0.000 0.000 0.262 83 E C 1.431 177.955 176.600 -0.125 0.000 1.038 83 E CA 0.757 56.973 56.400 -0.307 0.000 0.921 83 E CB -0.212 29.233 29.700 -0.425 0.000 0.950 83 E HN 0.767 nan 8.360 nan 0.000 0.438 84 G N 2.976 111.698 108.800 -0.131 0.000 2.623 84 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.241 84 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.241 84 G C 0.164 175.053 174.900 -0.019 0.000 1.114 84 G CA 0.398 45.456 45.100 -0.070 0.000 0.682 84 G HN 0.391 nan 8.290 nan 0.000 0.524 85 K N 1.584 121.995 120.400 0.018 0.000 2.383 85 K HA 0.276 4.596 4.320 -0.000 0.000 0.286 85 K C 0.059 176.709 176.600 0.083 0.000 1.051 85 K CA -0.418 55.891 56.287 0.037 0.000 0.974 85 K CB 0.826 33.355 32.500 0.049 0.000 0.968 85 K HN 0.462 nan 8.250 nan 0.000 0.475 86 N N 1.702 120.421 118.700 0.031 0.000 2.472 86 N HA 0.171 4.911 4.740 -0.000 0.000 0.277 86 N C -1.202 174.334 175.510 0.043 0.000 1.081 86 N CA -0.361 52.719 53.050 0.050 0.000 0.973 86 N CB 0.795 39.244 38.487 -0.064 0.000 1.105 86 N HN 0.124 nan 8.380 nan 0.000 0.470 87 V N 1.671 121.647 119.914 0.102 0.000 2.604 87 V HA 0.805 4.925 4.120 -0.000 0.000 0.305 87 V C -0.285 175.802 176.094 -0.011 0.000 1.043 87 V CA -1.021 61.264 62.300 -0.024 0.000 0.888 87 V CB 1.243 33.042 31.823 -0.039 0.000 0.995 87 V HN 0.848 nan 8.190 nan 0.000 0.429 88 A N 4.385 127.118 122.820 -0.144 0.000 2.331 88 A HA 0.964 5.284 4.320 -0.000 0.000 0.320 88 A C -1.203 176.216 177.584 -0.275 0.000 1.138 88 A CA -0.312 51.782 52.037 0.095 0.000 0.790 88 A CB 0.795 20.058 19.000 0.439 0.000 1.206 88 A HN 0.590 nan 8.150 nan 0.000 0.470 89 F N 0.400 120.432 119.950 0.138 0.000 2.618 89 F HA 0.582 5.109 4.527 -0.000 0.000 0.332 89 F C 0.451 176.301 175.800 0.084 0.000 1.061 89 F CA -0.881 57.172 58.000 0.089 0.000 0.974 89 F CB 1.870 40.906 39.000 0.059 0.000 1.310 89 F HN 0.510 nan 8.300 nan 0.000 0.491 90 K N 1.019 121.589 120.400 0.283 0.000 2.248 90 K HA 0.293 4.613 4.320 -0.000 0.000 0.281 90 K C -1.922 174.832 176.600 0.257 0.000 1.054 90 K CA -0.323 56.077 56.287 0.189 0.000 0.903 90 K CB 0.712 33.279 32.500 0.111 0.000 1.077 90 K HN 0.680 nan 8.250 nan 0.000 0.474 91 W N 5.756 127.055 121.300 -0.002 0.000 2.756 91 W HA 0.309 4.969 4.660 -0.000 0.000 0.333 91 W C -0.781 175.708 176.519 -0.050 0.000 1.025 91 W CA -0.611 56.716 57.345 -0.029 0.000 1.246 91 W CB 0.828 30.263 29.460 -0.041 0.000 1.358 91 W HN 0.764 nan 8.180 nan 0.000 0.444 92 R N 4.643 124.812 120.500 -0.551 0.000 3.267 92 R HA -0.192 4.148 4.340 -0.000 0.000 0.254 92 R C 1.190 177.299 176.300 -0.318 0.000 0.993 92 R CA 1.251 56.998 56.100 -0.587 0.000 0.670 92 R CB -1.649 28.027 30.300 -1.039 0.000 1.125 92 R HN 1.464 nan 8.270 nan 0.000 0.434 93 G N -0.561 108.131 108.800 -0.180 0.000 2.270 93 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.268 93 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.268 93 G C 0.184 175.028 174.900 -0.094 0.000 0.982 93 G CA 1.395 46.426 45.100 -0.116 0.000 0.628 93 G HN 0.446 nan 8.290 nan 0.000 0.544 94 K N 0.587 120.925 120.400 -0.104 0.000 2.267 94 K HA 0.552 4.871 4.320 -0.000 0.000 0.246 94 K C -2.760 173.813 176.600 -0.046 0.000 0.954 94 K CA -2.342 53.894 56.287 -0.085 0.000 0.824 94 K CB 1.973 34.409 32.500 -0.108 0.000 1.167 94 K HN -0.085 nan 8.250 nan 0.000 0.431 95 P HA 0.001 nan 4.420 nan 0.000 0.268 95 P C -1.308 175.861 177.300 -0.219 0.000 1.205 95 P CA -0.266 62.732 63.100 -0.169 0.000 0.771 95 P CB 0.436 31.945 31.700 -0.318 0.000 0.858 96 L N 4.961 126.147 121.223 -0.062 0.000 2.342 96 L HA 0.507 4.846 4.340 -0.000 0.000 0.276 96 L C -1.445 175.533 176.870 0.179 0.000 0.997 96 L CA -0.470 54.383 54.840 0.022 0.000 0.838 96 L CB 0.085 42.238 42.059 0.156 0.000 1.224 96 L HN 0.085 nan 8.230 nan 0.000 0.416 97 F N 5.012 125.023 119.950 0.101 0.000 2.411 97 F HA 0.543 5.070 4.527 -0.000 0.000 0.350 97 F C 0.229 176.140 175.800 0.185 0.000 1.114 97 F CA -0.882 57.198 58.000 0.133 0.000 1.135 97 F CB 1.554 40.562 39.000 0.014 0.000 1.120 97 F HN 0.106 nan 8.300 nan 0.000 0.495 98 V N 4.717 124.920 119.914 0.482 0.000 2.439 98 V HA 0.376 4.496 4.120 -0.000 0.000 0.277 98 V C -0.171 176.178 176.094 0.426 0.000 1.008 98 V CA -0.893 61.634 62.300 0.380 0.000 0.846 98 V CB 1.233 33.241 31.823 0.309 0.000 1.031 98 V HN 0.709 nan 8.190 nan 0.000 0.441 99 R N 2.432 123.196 120.500 0.440 0.000 2.474 99 R HA 0.481 4.821 4.340 -0.000 0.000 0.295 99 R C -0.564 176.042 176.300 0.511 0.000 0.980 99 R CA -0.632 55.709 56.100 0.401 0.000 0.934 99 R CB 1.137 31.602 30.300 0.275 0.000 1.101 99 R HN 0.841 nan 8.270 nan 0.000 0.469 100 H N 4.483 123.706 119.070 0.255 0.000 2.741 100 H HA 0.206 4.762 4.556 -0.000 0.000 0.282 100 H C -0.385 174.842 175.328 -0.168 0.000 1.122 100 H CA -0.680 55.282 56.048 -0.144 0.000 1.293 100 H CB 0.474 30.115 29.762 -0.202 0.000 1.415 100 H HN 0.392 nan 8.280 nan 0.000 0.472 101 R N 3.530 123.995 120.500 -0.058 0.000 2.404 101 R HA -0.034 4.306 4.340 -0.000 0.000 0.315 101 R C 1.357 177.494 176.300 -0.273 0.000 1.032 101 R CA 0.325 56.355 56.100 -0.117 0.000 0.992 101 R CB 0.788 31.056 30.300 -0.052 0.000 0.959 101 R HN 0.781 nan 8.270 nan 0.000 0.428 102 T N 1.494 115.901 114.554 -0.243 0.000 2.472 102 T HA -0.251 4.099 4.350 -0.000 0.000 0.249 102 T C 1.089 175.667 174.700 -0.204 0.000 1.205 102 T CA 1.241 63.184 62.100 -0.262 0.000 1.268 102 T CB -0.015 68.751 68.868 -0.171 0.000 0.872 102 T HN 0.636 nan 8.240 nan 0.000 0.393 103 Q N -0.365 119.354 119.800 -0.134 0.000 2.288 103 Q HA 0.496 4.836 4.340 -0.000 0.000 0.213 103 Q C 1.361 177.318 176.000 -0.073 0.000 0.724 103 Q CA 0.327 56.069 55.803 -0.102 0.000 0.902 103 Q CB 0.388 29.071 28.738 -0.091 0.000 1.286 103 Q HN 0.551 nan 8.270 nan 0.000 0.458 104 A N 0.817 123.597 122.820 -0.067 0.000 2.929 104 A HA 0.219 4.539 4.320 -0.000 0.000 0.279 104 A C 0.548 178.108 177.584 -0.039 0.000 1.418 104 A CA 0.169 52.177 52.037 -0.049 0.000 1.035 104 A CB -0.136 18.835 19.000 -0.048 0.000 1.047 104 A HN 0.263 nan 8.150 nan 0.000 0.609 105 E N -0.922 119.255 120.200 -0.038 0.000 2.441 105 E HA 0.203 4.553 4.350 -0.000 0.000 0.207 105 E C 0.850 177.449 176.600 -0.002 0.000 0.803 105 E CA 0.071 56.461 56.400 -0.017 0.000 1.240 105 E CB 0.278 29.965 29.700 -0.022 0.000 1.233 105 E HN 0.637 nan 8.360 nan 0.000 0.590 106 I N 1.930 122.490 120.570 -0.016 0.000 3.646 106 I HA -0.001 4.169 4.170 -0.000 0.000 0.301 106 I C 1.070 177.181 176.117 -0.010 0.000 1.276 106 I CA 0.315 61.610 61.300 -0.008 0.000 1.254 106 I CB -0.130 37.857 38.000 -0.021 0.000 1.020 106 I HN 0.097 nan 8.210 nan 0.000 0.473 107 N N 0.089 118.782 118.700 -0.011 0.000 3.166 107 N HA -0.035 4.705 4.740 -0.000 0.000 0.242 107 N C 1.589 177.098 175.510 -0.003 0.000 1.017 107 N CA 0.133 53.177 53.050 -0.011 0.000 1.113 107 N CB -0.186 38.289 38.487 -0.020 0.000 1.629 107 N HN 0.173 nan 8.380 nan 0.000 0.601 108 Q N 0.698 120.495 119.800 -0.006 0.000 2.152 108 Q HA -0.091 4.249 4.340 -0.000 0.000 0.206 108 Q C -0.088 175.927 176.000 0.025 0.000 0.985 108 Q CA 1.420 57.223 55.803 0.000 0.000 0.863 108 Q CB 0.290 29.022 28.738 -0.011 0.000 0.904 108 Q HN 0.174 nan 8.270 nan 0.000 0.422 109 E N -1.916 118.307 120.200 0.037 0.000 2.989 109 E HA 0.275 4.625 4.350 -0.000 0.000 0.207 109 E C -0.796 175.839 176.600 0.058 0.000 0.989 109 E CA 0.144 56.586 56.400 0.070 0.000 1.186 109 E CB 1.572 31.328 29.700 0.095 0.000 1.141 109 E HN 0.317 nan 8.360 nan 0.000 0.454 110 A N -0.039 122.802 122.820 0.034 0.000 2.716 110 A HA 0.225 4.545 4.320 -0.000 0.000 0.252 110 A C 0.905 178.492 177.584 0.004 0.000 1.144 110 A CA -0.192 51.856 52.037 0.019 0.000 0.995 110 A CB 0.505 19.512 19.000 0.013 0.000 1.252 110 A HN 0.035 nan 8.150 nan 0.000 0.593 111 E N 0.035 120.241 120.200 0.010 0.000 2.606 111 E HA 0.154 4.504 4.350 -0.000 0.000 0.224 111 E C 0.304 176.911 176.600 0.012 0.000 0.930 111 E CA 0.220 56.622 56.400 0.003 0.000 1.125 111 E CB 1.229 30.930 29.700 0.001 0.000 1.123 111 E HN 0.524 nan 8.360 nan 0.000 0.522 112 V N 0.709 120.641 119.914 0.029 0.000 2.872 112 V HA -0.075 4.045 4.120 -0.000 0.000 0.302 112 V C 0.371 176.483 176.094 0.031 0.000 1.166 112 V CA 0.480 62.807 62.300 0.045 0.000 1.298 112 V CB 0.667 32.536 31.823 0.077 0.000 0.894 112 V HN 0.089 nan 8.190 nan 0.000 0.509 113 D N 3.190 123.610 120.400 0.034 0.000 2.863 113 D HA 0.238 4.878 4.640 -0.000 0.000 0.323 113 D C -0.371 175.946 176.300 0.029 0.000 1.286 113 D CA -0.331 53.683 54.000 0.024 0.000 0.921 113 D CB 1.000 41.811 40.800 0.018 0.000 1.024 113 D HN 0.538 nan 8.370 nan 0.000 0.505 114 V N 2.685 122.617 119.914 0.031 0.000 2.276 114 V HA 0.015 4.135 4.120 -0.000 0.000 0.249 114 V C 1.710 177.814 176.094 0.017 0.000 1.160 114 V CA -0.215 62.102 62.300 0.028 0.000 1.042 114 V CB 0.366 32.203 31.823 0.023 0.000 1.224 114 V HN 0.300 nan 8.190 nan 0.000 0.496 115 S N 3.609 119.319 115.700 0.016 0.000 2.470 115 S HA -0.240 4.230 4.470 -0.000 0.000 0.255 115 S C 0.941 175.547 174.600 0.009 0.000 1.058 115 S CA 1.647 59.854 58.200 0.013 0.000 1.310 115 S CB -0.228 62.980 63.200 0.012 0.000 1.222 115 S HN 0.722 nan 8.310 nan 0.000 0.431 116 K N 1.718 122.121 120.400 0.005 0.000 2.292 116 K HA 0.438 4.758 4.320 -0.000 0.000 0.290 116 K C -0.846 175.749 176.600 -0.009 0.000 1.083 116 K CA -0.002 56.283 56.287 -0.002 0.000 0.918 116 K CB 0.413 32.911 32.500 -0.004 0.000 1.089 116 K HN 0.081 nan 8.250 nan 0.000 0.473 117 L N 2.286 123.502 121.223 -0.011 0.000 2.334 117 L HA 0.343 4.683 4.340 -0.000 0.000 0.277 117 L C 1.282 178.129 176.870 -0.039 0.000 1.075 117 L CA -0.010 54.817 54.840 -0.021 0.000 0.804 117 L CB 1.233 43.287 42.059 -0.008 0.000 1.174 117 L HN 0.624 nan 8.230 nan 0.000 0.438 118 R N 1.164 121.631 120.500 -0.055 0.000 2.276 118 R HA 0.038 4.377 4.340 -0.000 0.000 0.203 118 R C -0.490 175.742 176.300 -0.113 0.000 1.017 118 R CA 0.632 56.685 56.100 -0.079 0.000 1.010 118 R CB 0.163 30.415 30.300 -0.081 0.000 0.900 118 R HN 0.683 nan 8.270 nan 0.000 0.469 119 D N -0.350 119.999 120.400 -0.084 0.000 2.890 119 D HA 0.123 4.763 4.640 -0.000 0.000 0.233 119 D C -2.618 173.665 176.300 -0.028 0.000 1.306 119 D CA -1.919 52.024 54.000 -0.095 0.000 0.929 119 D CB 2.180 42.941 40.800 -0.066 0.000 1.512 119 D HN -0.068 nan 8.370 nan 0.000 0.568 120 P HA -0.019 nan 4.420 nan 0.000 0.232 120 P C -0.237 177.106 177.300 0.072 0.000 1.606 120 P CA -0.007 63.109 63.100 0.027 0.000 1.105 120 P CB -0.344 31.367 31.700 0.017 0.000 1.919 121 Q N 2.165 122.009 119.800 0.074 0.000 2.389 121 Q HA 0.087 4.427 4.340 -0.000 0.000 0.244 121 Q C -0.757 175.317 176.000 0.122 0.000 1.056 121 Q CA -0.046 55.817 55.803 0.100 0.000 0.908 121 Q CB -0.250 28.538 28.738 0.083 0.000 1.273 121 Q HN 0.317 nan 8.270 nan 0.000 0.471 122 H N 3.912 123.013 119.070 0.052 0.000 2.762 122 H HA 0.167 4.723 4.556 -0.000 0.000 0.310 122 H C -0.328 175.037 175.328 0.061 0.000 1.004 122 H CA -0.453 55.624 56.048 0.049 0.000 1.267 122 H CB 1.127 30.912 29.762 0.039 0.000 1.437 122 H HN 0.699 nan 8.280 nan 0.000 0.498 123 D N 3.875 124.329 120.400 0.091 0.000 2.190 123 D HA -0.155 4.485 4.640 -0.000 0.000 0.200 123 D C 2.041 178.452 176.300 0.185 0.000 0.992 123 D CA 0.896 54.969 54.000 0.123 0.000 0.854 123 D CB 0.358 41.193 40.800 0.060 0.000 0.936 123 D HN 0.606 nan 8.370 nan 0.000 0.462 124 L N 0.223 121.636 121.223 0.316 0.000 2.478 124 L HA -0.071 4.269 4.340 -0.000 0.000 0.223 124 L C 1.487 178.467 176.870 0.183 0.000 1.140 124 L CA 0.422 55.421 54.840 0.266 0.000 0.842 124 L CB -0.066 42.192 42.059 0.331 0.000 0.953 124 L HN -0.104 nan 8.230 nan 0.000 0.452 125 D N 0.739 121.262 120.400 0.204 0.000 2.106 125 D HA 0.005 4.645 4.640 -0.000 0.000 0.203 125 D C 0.742 177.107 176.300 0.108 0.000 0.977 125 D CA 1.171 55.227 54.000 0.093 0.000 0.844 125 D CB 0.238 41.092 40.800 0.091 0.000 1.002 125 D HN 0.126 nan 8.370 nan 0.000 0.461 126 R N -0.164 120.420 120.500 0.141 0.000 2.850 126 R HA 0.447 4.787 4.340 -0.000 0.000 0.266 126 R C -1.075 175.347 176.300 0.204 0.000 1.782 126 R CA -0.123 56.071 56.100 0.156 0.000 1.310 126 R CB 1.778 32.155 30.300 0.129 0.000 1.337 126 R HN -0.094 nan 8.270 nan 0.000 0.546 127 V N 0.455 120.494 119.914 0.208 0.000 4.646 127 V HA 0.501 4.621 4.120 -0.000 0.000 0.314 127 V C -0.537 175.637 176.094 0.133 0.000 1.636 127 V CA -0.646 61.777 62.300 0.205 0.000 0.841 127 V CB 1.813 33.727 31.823 0.153 0.000 1.163 127 V HN 0.469 nan 8.190 nan 0.000 0.461 128 K N -0.648 119.788 120.400 0.059 0.000 2.976 128 K HA 0.210 4.530 4.320 -0.000 0.000 0.307 128 K C -0.836 175.735 176.600 -0.048 0.000 2.984 128 K CA -0.234 56.048 56.287 -0.008 0.000 1.568 128 K CB -0.443 32.028 32.500 -0.049 0.000 3.269 128 K HN 0.318 nan 8.250 nan 0.000 0.369 129 K N 2.528 122.865 120.400 -0.106 0.000 2.494 129 K HA 0.037 4.357 4.320 -0.000 0.000 0.273 129 K C -1.883 174.737 176.600 0.034 0.000 0.970 129 K CA -0.069 56.179 56.287 -0.066 0.000 0.963 129 K CB 0.328 32.863 32.500 0.059 0.000 0.913 129 K HN 0.338 nan 8.250 nan 0.000 0.502 130 P HA -0.095 nan 4.420 nan 0.000 0.207 130 P C 0.677 177.957 177.300 -0.033 0.000 1.212 130 P CA 0.981 64.070 63.100 -0.018 0.000 0.914 130 P CB -0.025 31.644 31.700 -0.051 0.000 0.750 131 E N -0.230 119.881 120.200 -0.150 0.000 2.533 131 E HA -0.123 4.227 4.350 -0.000 0.000 0.201 131 E C -0.421 176.018 176.600 -0.269 0.000 1.097 131 E CA 0.227 56.484 56.400 -0.238 0.000 0.887 131 E CB -1.046 28.450 29.700 -0.340 0.000 0.855 131 E HN 0.451 nan 8.360 nan 0.000 0.540 132 W N 0.413 121.776 121.300 0.105 0.000 2.411 132 W HA 0.447 5.106 4.660 -0.000 0.000 0.317 132 W C -0.919 175.660 176.519 0.100 0.000 1.030 132 W CA -1.169 56.236 57.345 0.100 0.000 1.239 132 W CB 1.891 31.394 29.460 0.071 0.000 1.304 132 W HN -0.226 nan 8.180 nan 0.000 0.437 133 V N 6.960 127.144 119.914 0.451 0.000 2.407 133 V HA 0.567 4.687 4.120 -0.000 0.000 0.291 133 V C -0.817 175.466 176.094 0.315 0.000 1.018 133 V CA -0.733 61.761 62.300 0.324 0.000 0.842 133 V CB 0.955 32.956 31.823 0.297 0.000 0.996 133 V HN 0.482 nan 8.190 nan 0.000 0.426 134 I N 8.042 128.761 120.570 0.248 0.000 2.411 134 I HA 0.471 4.641 4.170 -0.000 0.000 0.284 134 I C -0.618 175.619 176.117 0.200 0.000 1.012 134 I CA -0.315 61.110 61.300 0.208 0.000 1.119 134 I CB 1.553 39.627 38.000 0.124 0.000 1.261 134 I HN 0.430 nan 8.210 nan 0.000 0.448 135 L N 6.006 127.333 121.223 0.172 0.000 2.279 135 L HA 0.597 4.937 4.340 -0.000 0.000 0.262 135 L C -0.502 176.356 176.870 -0.020 0.000 1.019 135 L CA -1.213 53.677 54.840 0.084 0.000 0.823 135 L CB 2.392 44.484 42.059 0.056 0.000 1.358 135 L HN 0.129 nan 8.230 nan 0.000 0.432 136 V N 0.951 120.823 119.914 -0.070 0.000 2.353 136 V HA 0.173 4.293 4.120 -0.000 0.000 0.264 136 V C 1.042 176.949 176.094 -0.312 0.000 1.049 136 V CA -0.362 61.870 62.300 -0.114 0.000 0.896 136 V CB 0.853 32.665 31.823 -0.018 0.000 1.025 136 V HN 0.930 nan 8.190 nan 0.000 0.475 137 G N 4.638 113.056 108.800 -0.637 0.000 3.100 137 G HA2 0.222 4.182 3.960 -0.000 0.000 0.246 137 G HA3 0.222 4.182 3.960 -0.000 0.000 0.246 137 G C -0.003 174.609 174.900 -0.480 0.000 0.898 137 G CA 0.203 44.693 45.100 -1.017 0.000 1.934 137 G HN 0.526 nan 8.290 nan 0.000 0.600 138 V N 0.380 120.110 119.914 -0.308 0.000 2.524 138 V HA 0.176 4.296 4.120 -0.000 0.000 0.297 138 V C 0.391 176.395 176.094 -0.150 0.000 1.035 138 V CA -1.496 60.692 62.300 -0.186 0.000 0.867 138 V CB 1.293 33.036 31.823 -0.134 0.000 1.004 138 V HN 0.365 nan 8.190 nan 0.000 0.426 139 C N 4.550 123.790 119.300 -0.101 0.000 2.634 139 C HA 0.175 4.635 4.460 -0.000 0.000 0.417 139 C C 2.050 177.092 174.990 0.087 0.000 1.334 139 C CA 0.830 59.859 59.018 0.019 0.000 1.829 139 C CB 0.437 28.256 27.740 0.131 0.000 2.665 139 C HN 1.069 nan 8.230 nan 0.000 0.614 140 T N 1.523 116.183 114.554 0.177 0.000 3.219 140 T HA 0.028 4.378 4.350 -0.000 0.000 0.249 140 T C 1.219 176.022 174.700 0.172 0.000 1.099 140 T CA 0.946 63.122 62.100 0.126 0.000 0.988 140 T CB -0.527 68.430 68.868 0.149 0.000 0.999 140 T HN 0.940 nan 8.240 nan 0.000 0.550 141 H N 0.926 120.043 119.070 0.079 0.000 2.273 141 H HA 0.347 4.903 4.556 -0.000 0.000 0.317 141 H C 0.659 175.994 175.328 0.011 0.000 1.062 141 H CA 0.411 56.486 56.048 0.045 0.000 1.419 141 H CB 0.221 30.022 29.762 0.065 0.000 1.442 141 H HN 0.267 nan 8.280 nan 0.000 0.542 142 L N 0.840 122.012 121.223 -0.084 0.000 3.291 142 L HA 0.257 4.596 4.340 -0.000 0.000 0.307 142 L C 0.577 177.422 176.870 -0.042 0.000 1.303 142 L CA 0.271 55.020 54.840 -0.151 0.000 0.949 142 L CB 1.509 43.425 42.059 -0.240 0.000 1.375 142 L HN 0.719 nan 8.230 nan 0.000 0.596 143 G N 0.039 108.827 108.800 -0.019 0.000 2.225 143 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.267 143 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.267 143 G C 0.302 175.185 174.900 -0.028 0.000 1.024 143 G CA 0.301 45.382 45.100 -0.032 0.000 0.784 143 G HN 0.457 nan 8.290 nan 0.000 0.507 144 c N -0.916 117.683 118.600 -0.001 0.000 2.422 144 c HA 0.621 5.191 4.570 -0.000 0.000 0.364 144 c C 1.074 175.144 174.090 -0.034 0.000 1.251 144 c CA -0.625 55.697 56.329 -0.013 0.000 2.441 144 c CB 1.511 44.023 42.510 0.003 0.000 2.393 144 c HN 0.436 nan 8.230 nan 0.000 0.606 145 V N 3.946 123.842 119.914 -0.030 0.000 2.333 145 V HA 0.252 4.372 4.120 -0.000 0.000 0.274 145 V C -2.063 174.068 176.094 0.063 0.000 1.028 145 V CA -1.100 61.187 62.300 -0.022 0.000 0.851 145 V CB 0.703 32.520 31.823 -0.011 0.000 1.000 145 V HN 0.777 nan 8.190 nan 0.000 0.456 146 P HA 0.262 nan 4.420 nan 0.000 0.270 146 P C -0.494 177.010 177.300 0.340 0.000 1.223 146 P CA 0.047 63.252 63.100 0.175 0.000 0.785 146 P CB 0.646 32.400 31.700 0.090 0.000 0.923 147 I N 0.712 121.466 120.570 0.307 0.000 2.474 147 I HA 0.352 4.522 4.170 -0.000 0.000 0.294 147 I C 1.007 177.253 176.117 0.215 0.000 1.005 147 I CA -0.690 60.765 61.300 0.258 0.000 1.113 147 I CB 2.058 40.187 38.000 0.214 0.000 1.289 147 I HN 0.317 nan 8.210 nan 0.000 0.436 148 A N 4.268 127.113 122.820 0.041 0.000 2.123 148 A HA -0.026 4.294 4.320 -0.000 0.000 0.214 148 A C 1.632 179.139 177.584 -0.127 0.000 1.152 148 A CA 0.792 52.706 52.037 -0.204 0.000 0.728 148 A CB -0.665 18.136 19.000 -0.332 0.000 0.814 148 A HN 0.887 nan 8.150 nan 0.000 0.464 149 N N 0.576 119.262 118.700 -0.023 0.000 2.025 149 N HA -0.171 4.569 4.740 -0.000 0.000 0.194 149 N C 1.929 177.438 175.510 -0.002 0.000 1.044 149 N CA 1.792 54.836 53.050 -0.009 0.000 0.851 149 N CB -0.110 38.392 38.487 0.026 0.000 1.036 149 N HN 0.629 nan 8.380 nan 0.000 0.422 150 S N -0.284 115.448 115.700 0.053 0.000 2.702 150 S HA 0.413 4.883 4.470 -0.000 0.000 0.166 150 S C 0.817 175.463 174.600 0.076 0.000 1.143 150 S CA 0.140 58.370 58.200 0.050 0.000 1.904 150 S CB -0.428 62.806 63.200 0.057 0.000 0.492 150 S HN 0.482 nan 8.310 nan 0.000 0.431 151 G N 1.416 110.331 108.800 0.192 0.000 3.313 151 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.563 151 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.563 151 G C -0.146 174.865 174.900 0.185 0.000 1.037 151 G CA 0.178 45.452 45.100 0.290 0.000 0.848 151 G HN 0.737 nan 8.290 nan 0.000 0.416 152 D N 1.093 121.599 120.400 0.177 0.000 2.170 152 D HA -0.155 4.485 4.640 -0.000 0.000 0.193 152 D C 1.566 177.847 176.300 -0.032 0.000 1.004 152 D CA 1.645 55.597 54.000 -0.080 0.000 0.860 152 D CB -0.096 40.421 40.800 -0.471 0.000 0.931 152 D HN 0.406 nan 8.370 nan 0.000 0.448 153 F N -0.687 119.245 119.950 -0.030 0.000 2.986 153 F HA 0.398 4.925 4.527 -0.000 0.000 0.297 153 F C 1.882 177.682 175.800 0.001 0.000 1.210 153 F CA 0.004 58.000 58.000 -0.006 0.000 1.346 153 F CB 0.523 39.545 39.000 0.036 0.000 1.007 153 F HN 0.072 nan 8.300 nan 0.000 0.512 154 G N 0.055 108.909 108.800 0.090 0.000 2.249 154 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.269 154 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.269 154 G C 1.324 176.204 174.900 -0.035 0.000 0.979 154 G CA 0.543 45.651 45.100 0.013 0.000 0.644 154 G HN 0.714 nan 8.290 nan 0.000 0.546 155 G N -0.584 108.239 108.800 0.038 0.000 2.832 155 G HA2 0.469 4.428 3.960 -0.000 0.000 0.187 155 G HA3 0.469 4.428 3.960 -0.000 0.000 0.187 155 G C 0.133 174.820 174.900 -0.354 0.000 1.817 155 G CA 0.461 45.472 45.100 -0.147 0.000 0.896 155 G HN 0.509 nan 8.290 nan 0.000 0.453 156 Y N -2.109 118.337 120.300 0.244 0.000 2.536 156 Y HA 0.606 5.156 4.550 -0.000 0.000 0.347 156 Y C -1.238 174.912 175.900 0.417 0.000 1.000 156 Y CA -1.237 57.005 58.100 0.236 0.000 1.051 156 Y CB 1.982 40.524 38.460 0.138 0.000 1.259 156 Y HN 0.413 nan 8.280 nan 0.000 0.468 157 Y N 1.409 121.933 120.300 0.372 0.000 2.338 157 Y HA 0.510 5.060 4.550 -0.000 0.000 0.333 157 Y C -1.088 174.951 175.900 0.231 0.000 0.968 157 Y CA -1.889 56.398 58.100 0.310 0.000 1.123 157 Y CB 1.277 39.899 38.460 0.269 0.000 1.165 157 Y HN 0.872 nan 8.280 nan 0.000 0.452 158 C N 10.428 129.494 119.300 -0.390 0.000 2.256 158 C HA 0.384 4.844 4.460 -0.000 0.000 0.333 158 C C -1.300 173.176 174.990 -0.856 0.000 1.183 158 C CA -1.973 56.813 59.018 -0.387 0.000 1.692 158 C CB -0.332 27.372 27.740 -0.060 0.000 2.274 158 C HN 0.766 nan 8.230 nan 0.000 0.509 159 P HA 0.032 nan 4.420 nan 0.000 0.259 159 P C 0.976 178.123 177.300 -0.255 0.000 1.307 159 P CA 0.650 63.490 63.100 -0.434 0.000 0.768 159 P CB -0.236 31.409 31.700 -0.092 0.000 1.199 160 c N -1.449 116.970 118.600 -0.301 0.000 2.568 160 c HA 0.118 4.688 4.570 -0.000 0.000 0.284 160 c C 1.482 175.161 174.090 -0.685 0.000 1.338 160 c CA 0.775 56.846 56.329 -0.430 0.000 1.724 160 c CB -1.348 40.962 42.510 -0.334 0.000 2.131 160 c HN 0.387 nan 8.230 nan 0.000 0.513 161 H N -1.221 117.857 119.070 0.013 0.000 2.904 161 H HA 0.419 4.975 4.556 -0.000 0.000 0.242 161 H C 1.025 176.345 175.328 -0.014 0.000 1.193 161 H CA 0.630 56.709 56.048 0.051 0.000 0.946 161 H CB 0.112 29.970 29.762 0.161 0.000 2.135 161 H HN 0.474 nan 8.280 nan 0.000 0.652 162 G N 0.487 109.277 108.800 -0.016 0.000 5.064 162 G HA2 -0.356 3.603 3.960 -0.000 0.000 0.277 162 G HA3 -0.356 3.603 3.960 -0.000 0.000 0.277 162 G C 0.270 174.996 174.900 -0.289 0.000 1.580 162 G CA -0.302 44.774 45.100 -0.039 0.000 1.109 162 G HN 0.454 nan 8.290 nan 0.000 0.695 163 S N 2.535 118.117 115.700 -0.196 0.000 4.344 163 S HA -0.121 4.349 4.470 -0.000 0.000 0.220 163 S C 0.084 174.598 174.600 -0.143 0.000 0.655 163 S CA 1.184 59.281 58.200 -0.172 0.000 1.293 163 S CB -0.829 62.407 63.200 0.060 0.000 2.077 163 S HN 0.789 nan 8.310 nan 0.000 0.348 164 H N 2.268 121.346 119.070 0.013 0.000 2.489 164 H HA 0.399 4.955 4.556 -0.000 0.000 0.322 164 H C -0.371 174.866 175.328 -0.152 0.000 1.091 164 H CA -0.030 56.103 56.048 0.142 0.000 1.291 164 H CB 0.608 30.488 29.762 0.197 0.000 1.436 164 H HN 0.498 nan 8.280 nan 0.000 0.480 165 Y N 1.553 122.013 120.300 0.266 0.000 2.376 165 Y HA 0.086 4.636 4.550 -0.000 0.000 0.340 165 Y C 0.685 176.730 175.900 0.241 0.000 0.965 165 Y CA -1.080 57.142 58.100 0.204 0.000 1.078 165 Y CB 1.072 39.705 38.460 0.287 0.000 1.193 165 Y HN 0.643 nan 8.280 nan 0.000 0.452 166 D N 0.998 121.550 120.400 0.254 0.000 2.274 166 D HA 0.181 4.821 4.640 -0.000 0.000 0.256 166 D C 1.202 177.666 176.300 0.273 0.000 1.274 166 D CA 0.149 54.301 54.000 0.253 0.000 0.998 166 D CB 0.393 41.297 40.800 0.175 0.000 1.139 166 D HN 0.508 nan 8.370 nan 0.000 0.540 167 A N -1.065 121.866 122.820 0.184 0.000 2.119 167 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 167 A C 2.032 179.752 177.584 0.227 0.000 1.153 167 A CA 1.354 53.470 52.037 0.132 0.000 0.692 167 A CB -0.785 18.256 19.000 0.069 0.000 0.799 167 A HN 0.410 nan 8.150 nan 0.000 0.458 168 S N -1.147 114.694 115.700 0.234 0.000 2.575 168 S HA 0.356 4.826 4.470 -0.000 0.000 0.215 168 S C 1.097 175.870 174.600 0.288 0.000 0.966 168 S CA 1.038 59.376 58.200 0.230 0.000 0.911 168 S CB -0.469 62.829 63.200 0.162 0.000 0.780 168 S HN 1.797 nan 8.310 nan 0.000 0.514 169 G N 1.950 110.984 108.800 0.390 0.000 2.341 169 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.278 169 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.278 169 G C -0.301 174.844 174.900 0.408 0.000 1.111 169 G CA -0.186 45.154 45.100 0.402 0.000 0.982 169 G HN 0.536 nan 8.290 nan 0.000 0.502 170 R N -0.774 119.946 120.500 0.366 0.000 2.562 170 R HA 0.555 4.895 4.340 -0.000 0.000 0.298 170 R C 0.214 176.521 176.300 0.012 0.000 0.961 170 R CA -1.238 54.997 56.100 0.225 0.000 0.881 170 R CB 1.651 32.011 30.300 0.101 0.000 1.159 170 R HN 0.290 nan 8.270 nan 0.000 0.450 171 I N 3.556 124.028 120.570 -0.164 0.000 2.662 171 I HA -0.063 4.107 4.170 -0.000 0.000 0.285 171 I C 0.507 176.389 176.117 -0.392 0.000 1.161 171 I CA 0.696 61.659 61.300 -0.561 0.000 1.415 171 I CB 0.121 37.897 38.000 -0.374 0.000 1.385 171 I HN 0.592 nan 8.210 nan 0.000 0.552 172 R N 5.736 125.938 120.500 -0.497 0.000 1.787 172 R HA 0.272 4.612 4.340 -0.000 0.000 0.132 172 R C 0.015 176.137 176.300 -0.297 0.000 2.093 172 R CA -0.294 55.474 56.100 -0.553 0.000 1.747 172 R CB -0.674 28.790 30.300 -1.394 0.000 1.388 172 R HN 0.504 nan 8.270 nan 0.000 0.484 173 K N 1.022 121.328 120.400 -0.157 0.000 2.285 173 K HA 0.395 4.714 4.320 -0.000 0.000 0.286 173 K C -0.643 176.012 176.600 0.092 0.000 1.072 173 K CA 0.206 56.566 56.287 0.120 0.000 0.913 173 K CB 0.548 33.283 32.500 0.392 0.000 1.067 173 K HN 0.585 nan 8.250 nan 0.000 0.479 174 G N 3.676 112.463 108.800 -0.022 0.000 2.321 174 G HA2 0.049 4.009 3.960 -0.000 0.000 0.298 174 G HA3 0.049 4.009 3.960 -0.000 0.000 0.298 174 G C -2.608 172.204 174.900 -0.146 0.000 1.385 174 G CA -0.850 44.191 45.100 -0.098 0.000 0.856 174 G HN 0.420 nan 8.290 nan 0.000 0.584 175 P HA 0.238 nan 4.420 nan 0.000 0.220 175 P C 1.098 178.180 177.300 -0.364 0.000 1.154 175 P CA 1.151 64.035 63.100 -0.360 0.000 0.830 175 P CB 0.175 31.504 31.700 -0.619 0.000 0.803 176 A N 3.008 125.627 122.820 -0.335 0.000 2.566 176 A HA 0.108 4.428 4.320 -0.000 0.000 0.245 176 A C -0.853 176.746 177.584 0.025 0.000 1.056 176 A CA -0.602 51.411 52.037 -0.040 0.000 0.757 176 A CB -0.615 18.475 19.000 0.149 0.000 0.979 176 A HN 0.188 nan 8.150 nan 0.000 0.508 177 P HA -0.138 nan 4.420 nan 0.000 0.205 177 P C 0.393 177.803 177.300 0.184 0.000 1.203 177 P CA 1.145 64.340 63.100 0.157 0.000 0.926 177 P CB -0.190 31.687 31.700 0.294 0.000 0.767 178 Y N 0.162 120.495 120.300 0.055 0.000 2.158 178 Y HA 0.099 4.649 4.550 -0.000 0.000 0.365 178 Y C 1.634 177.612 175.900 0.131 0.000 1.301 178 Y CA -0.191 57.953 58.100 0.073 0.000 1.735 178 Y CB -0.836 37.668 38.460 0.072 0.000 1.509 178 Y HN 0.020 nan 8.280 nan 0.000 0.657 179 N N 0.216 119.120 118.700 0.341 0.000 2.466 179 N HA 0.292 5.032 4.740 -0.000 0.000 0.294 179 N C -0.951 174.735 175.510 0.293 0.000 1.129 179 N CA -0.728 52.532 53.050 0.350 0.000 0.931 179 N CB 1.075 39.709 38.487 0.245 0.000 1.193 179 N HN 0.433 nan 8.380 nan 0.000 0.500 180 L N 0.733 122.097 121.223 0.236 0.000 2.678 180 L HA -0.100 4.240 4.340 -0.000 0.000 0.285 180 L C 1.385 178.284 176.870 0.049 0.000 1.233 180 L CA 0.557 55.394 54.840 -0.006 0.000 0.920 180 L CB -0.141 41.788 42.059 -0.216 0.000 1.176 180 L HN 0.502 nan 8.230 nan 0.000 0.495 181 E N 3.086 123.301 120.200 0.024 0.000 2.413 181 E HA 0.132 4.482 4.350 -0.000 0.000 0.263 181 E C -1.081 175.540 176.600 0.035 0.000 1.015 181 E CA -0.527 55.895 56.400 0.038 0.000 0.916 181 E CB 0.996 30.703 29.700 0.011 0.000 0.947 181 E HN 0.343 nan 8.360 nan 0.000 0.440 182 V N 7.544 127.485 119.914 0.045 0.000 2.328 182 V HA 0.307 4.427 4.120 -0.000 0.000 0.278 182 V C -1.765 174.276 176.094 -0.089 0.000 1.021 182 V CA -1.395 60.928 62.300 0.039 0.000 0.838 182 V CB 0.888 32.785 31.823 0.123 0.000 0.999 182 V HN 0.736 nan 8.190 nan 0.000 0.447 183 P HA 0.264 nan 4.420 nan 0.000 0.276 183 P C 0.036 176.935 177.300 -0.668 0.000 1.252 183 P CA -0.250 62.694 63.100 -0.259 0.000 0.802 183 P CB 0.727 32.305 31.700 -0.203 0.000 1.035 184 T N 1.890 116.150 114.554 -0.491 0.000 2.906 184 T HA 0.251 4.600 4.350 -0.000 0.000 0.320 184 T C -0.022 174.310 174.700 -0.613 0.000 1.088 184 T CA 0.950 62.703 62.100 -0.577 0.000 1.120 184 T CB -0.339 68.399 68.868 -0.217 0.000 1.000 184 T HN 0.484 nan 8.240 nan 0.000 0.550 185 Y N -2.042 118.168 120.300 -0.150 0.000 2.982 185 Y HA 0.642 5.192 4.550 -0.000 0.000 0.312 185 Y C -0.851 174.924 175.900 -0.208 0.000 1.601 185 Y CA -1.624 56.324 58.100 -0.254 0.000 1.092 185 Y CB 0.678 38.935 38.460 -0.339 0.000 1.918 185 Y HN 0.749 nan 8.280 nan 0.000 0.425 186 Q N -0.397 119.339 119.800 -0.107 0.000 2.939 186 Q HA 0.402 4.742 4.340 -0.000 0.000 0.274 186 Q C -2.425 173.328 176.000 -0.411 0.000 0.941 186 Q CA -0.652 55.091 55.803 -0.101 0.000 0.824 186 Q CB 0.876 29.608 28.738 -0.010 0.000 1.779 186 Q HN 0.625 nan 8.270 nan 0.000 0.470 187 F N 0.608 120.520 119.950 -0.062 0.000 2.761 187 F HA 0.315 4.842 4.527 -0.000 0.000 0.367 187 F C 0.832 176.602 175.800 -0.050 0.000 1.386 187 F CA -0.501 57.450 58.000 -0.081 0.000 1.177 187 F CB 1.382 40.328 39.000 -0.090 0.000 1.092 187 F HN 0.423 nan 8.300 nan 0.000 0.517 188 V N 0.584 120.542 119.914 0.074 0.000 3.330 188 V HA 0.003 4.123 4.120 -0.000 0.000 0.273 188 V C 1.270 177.388 176.094 0.040 0.000 1.179 188 V CA 1.201 63.531 62.300 0.050 0.000 1.174 188 V CB -1.031 30.803 31.823 0.018 0.000 0.794 188 V HN 0.606 nan 8.190 nan 0.000 0.527 189 G N -0.969 107.861 108.800 0.050 0.000 2.965 189 G HA2 0.217 4.177 3.960 -0.000 0.000 0.301 189 G HA3 0.217 4.177 3.960 -0.000 0.000 0.301 189 G C -0.003 174.933 174.900 0.060 0.000 1.878 189 G CA -0.379 44.741 45.100 0.034 0.000 0.828 189 G HN 0.049 nan 8.290 nan 0.000 0.435 190 D N 2.052 122.511 120.400 0.098 0.000 2.412 190 D HA -0.224 4.416 4.640 -0.000 0.000 0.191 190 D C 1.735 178.090 176.300 0.091 0.000 1.019 190 D CA 2.241 56.318 54.000 0.128 0.000 0.866 190 D CB 0.126 40.972 40.800 0.078 0.000 0.966 190 D HN 0.617 nan 8.370 nan 0.000 0.459 191 D N 0.242 120.671 120.400 0.048 0.000 2.387 191 D HA -0.019 4.621 4.640 -0.000 0.000 0.257 191 D C 0.433 176.711 176.300 -0.036 0.000 1.198 191 D CA 0.303 54.315 54.000 0.019 0.000 0.945 191 D CB -0.592 40.222 40.800 0.023 0.000 0.907 191 D HN 0.278 nan 8.370 nan 0.000 0.518 192 L N -0.838 120.350 121.223 -0.058 0.000 2.643 192 L HA 0.362 4.702 4.340 -0.000 0.000 0.256 192 L C -1.482 175.257 176.870 -0.218 0.000 0.931 192 L CA -1.062 53.695 54.840 -0.140 0.000 0.895 192 L CB 2.549 44.544 42.059 -0.107 0.000 1.430 192 L HN -0.166 nan 8.230 nan 0.000 0.419 193 V N 3.237 122.930 119.914 -0.369 0.000 2.735 193 V HA 0.652 4.772 4.120 -0.000 0.000 0.310 193 V C -1.166 174.659 176.094 -0.448 0.000 1.061 193 V CA -0.324 61.624 62.300 -0.587 0.000 0.913 193 V CB 2.449 33.766 31.823 -0.843 0.000 1.005 193 V HN 0.414 nan 8.190 nan 0.000 0.428 194 V N 7.354 127.027 119.914 -0.402 0.000 2.289 194 V HA 0.362 4.482 4.120 -0.000 0.000 0.272 194 V C -0.046 175.876 176.094 -0.287 0.000 1.026 194 V CA -0.473 61.654 62.300 -0.289 0.000 0.807 194 V CB 1.482 33.196 31.823 -0.183 0.000 1.044 194 V HN 0.696 nan 8.190 nan 0.000 0.443 195 V N 4.434 124.113 119.914 -0.391 0.000 2.686 195 V HA 0.817 4.937 4.120 -0.000 0.000 0.295 195 V C 0.997 176.838 176.094 -0.421 0.000 1.055 195 V CA 0.998 62.987 62.300 -0.519 0.000 1.050 195 V CB 0.661 31.950 31.823 -0.891 0.000 0.984 195 V HN 1.187 nan 8.190 nan 0.000 0.482 196 G N 0.000 108.648 108.800 -0.253 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 45.218 45.100 0.197 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925