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 2ok3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSVTLHTDVG DIKIEVFcER TPKTcENFLA LCASNYYNGC IFHRNIKGFM DATA SEQUENCE VQTGDPTGTG RGGNSIWGKK FEDEYSEYLK HNVRGVVSMA NNGPNTNGSQ DATA SEQUENCE FFITYGKQPH LDMKYTVFGK VIDGLETLDE LEKLPVNEKT YRPLNDVHIK DATA SEQUENCE DITIHANPFA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 S N 0.440 116.207 115.700 0.111 0.000 2.596 2 S HA 0.964 5.428 4.470 -0.010 0.000 0.270 2 S C -1.163 173.576 174.600 0.233 0.000 1.155 2 S CA -0.707 57.583 58.200 0.150 0.000 0.827 2 S CB 2.248 65.536 63.200 0.146 0.000 1.130 2 S HN 1.213 nan 8.310 nan 0.000 0.467 3 V N -1.669 118.370 119.914 0.209 0.000 3.078 3 V HA 0.922 5.036 4.120 -0.010 0.000 0.311 3 V C -0.863 175.326 176.094 0.159 0.000 1.138 3 V CA -0.541 61.828 62.300 0.116 0.000 1.007 3 V CB 1.586 33.493 31.823 0.141 0.000 1.045 3 V HN 0.990 nan 8.190 nan 0.000 0.432 4 T N 4.649 119.259 114.554 0.093 0.000 2.815 4 T HA 0.597 4.941 4.350 -0.010 0.000 0.289 4 T C -0.416 174.350 174.700 0.111 0.000 1.000 4 T CA -0.285 61.885 62.100 0.117 0.000 0.958 4 T CB 0.918 69.871 68.868 0.142 0.000 0.944 4 T HN 0.690 nan 8.240 nan 0.000 0.442 5 L N 4.665 125.953 121.223 0.110 0.000 2.281 5 L HA 0.363 4.697 4.340 -0.010 0.000 0.285 5 L C 0.542 177.482 176.870 0.118 0.000 1.074 5 L CA -0.642 54.314 54.840 0.194 0.000 0.817 5 L CB 0.265 42.478 42.059 0.256 0.000 1.168 5 L HN 0.569 nan 8.230 nan 0.000 0.434 6 H N 2.615 121.763 119.070 0.131 0.000 2.741 6 H HA 0.216 4.767 4.556 -0.008 0.000 0.282 6 H C 0.264 175.682 175.328 0.150 0.000 1.122 6 H CA -0.328 55.791 56.048 0.117 0.000 1.293 6 H CB 1.049 30.862 29.762 0.084 0.000 1.415 6 H HN 0.618 nan 8.280 nan 0.000 0.472 7 T N -0.621 114.072 114.554 0.233 0.000 2.937 7 T HA 0.067 4.411 4.350 -0.010 0.000 0.283 7 T C 0.981 175.796 174.700 0.193 0.000 1.012 7 T CA -0.878 61.378 62.100 0.260 0.000 0.997 7 T CB 1.518 70.557 68.868 0.285 0.000 1.136 7 T HN 0.248 nan 8.240 nan 0.000 0.551 8 D N 0.113 120.638 120.400 0.208 0.000 2.263 8 D HA -0.048 4.586 4.640 -0.010 0.000 0.208 8 D C 1.728 178.089 176.300 0.102 0.000 0.971 8 D CA 1.253 55.349 54.000 0.160 0.000 0.867 8 D CB -0.152 40.770 40.800 0.202 0.000 0.929 8 D HN 0.538 nan 8.370 nan 0.000 0.492 9 V N -3.702 116.258 119.914 0.076 0.000 3.214 9 V HA 0.679 4.793 4.120 -0.010 0.000 0.330 9 V C 0.704 176.812 176.094 0.023 0.000 1.403 9 V CA 0.250 62.569 62.300 0.031 0.000 1.143 9 V CB 0.143 31.960 31.823 -0.011 0.000 1.098 9 V HN 0.147 nan 8.190 nan 0.000 0.463 10 G N -0.046 108.780 108.800 0.045 0.000 2.354 10 G HA2 0.100 4.054 3.960 -0.010 0.000 0.582 10 G HA3 0.100 4.054 3.960 -0.010 0.000 0.582 10 G C -1.892 173.022 174.900 0.023 0.000 1.316 10 G CA -0.402 44.715 45.100 0.028 0.000 0.995 10 G HN 0.294 nan 8.290 nan 0.000 0.573 11 D N -0.365 120.024 120.400 -0.019 0.000 2.217 11 D HA 0.720 5.354 4.640 -0.010 0.000 0.248 11 D C 0.169 176.452 176.300 -0.029 0.000 1.008 11 D CA -0.003 53.953 54.000 -0.073 0.000 0.914 11 D CB 1.746 42.429 40.800 -0.194 0.000 1.182 11 D HN 0.512 nan 8.370 nan 0.000 0.451 12 I N 1.102 121.669 120.570 -0.006 0.000 2.468 12 I HA 0.185 4.349 4.170 -0.010 0.000 0.284 12 I C -0.095 176.043 176.117 0.034 0.000 1.038 12 I CA -0.753 60.562 61.300 0.026 0.000 1.083 12 I CB 1.778 39.821 38.000 0.071 0.000 1.223 12 I HN -0.052 nan 8.210 nan 0.000 0.443 13 K N 7.344 127.757 120.400 0.022 0.000 2.227 13 K HA 0.647 4.961 4.320 -0.010 0.000 0.280 13 K C -1.106 175.499 176.600 0.009 0.000 1.041 13 K CA -0.351 55.962 56.287 0.045 0.000 0.905 13 K CB 1.014 33.530 32.500 0.026 0.000 1.068 13 K HN 0.553 nan 8.250 nan 0.000 0.470 14 I N 3.448 124.025 120.570 0.011 0.000 2.436 14 I HA 0.188 4.352 4.170 -0.010 0.000 0.289 14 I C -0.310 175.741 176.117 -0.112 0.000 1.010 14 I CA -0.776 60.469 61.300 -0.090 0.000 1.098 14 I CB 1.931 39.841 38.000 -0.150 0.000 1.266 14 I HN 0.648 nan 8.210 nan 0.000 0.434 15 E N 6.281 126.361 120.200 -0.200 0.000 2.227 15 E HA 0.446 4.790 4.350 -0.010 0.000 0.282 15 E C -1.007 175.279 176.600 -0.524 0.000 1.015 15 E CA -0.712 55.554 56.400 -0.222 0.000 0.823 15 E CB 1.505 31.129 29.700 -0.127 0.000 1.081 15 E HN 0.475 nan 8.360 nan 0.000 0.396 16 V N 2.006 121.699 119.914 -0.368 0.000 2.472 16 V HA 0.422 4.536 4.120 -0.010 0.000 0.290 16 V C -0.484 175.424 176.094 -0.309 0.000 1.037 16 V CA -0.815 61.223 62.300 -0.436 0.000 0.908 16 V CB 0.758 32.538 31.823 -0.071 0.000 0.985 16 V HN 0.520 nan 8.190 nan 0.000 0.454 17 F N 2.958 122.919 119.950 0.017 0.000 2.573 17 F HA 0.408 4.929 4.527 -0.011 0.000 0.349 17 F C 1.501 177.319 175.800 0.031 0.000 1.213 17 F CA -1.056 56.948 58.000 0.006 0.000 1.300 17 F CB -0.753 38.240 39.000 -0.012 0.000 1.661 17 F HN 0.561 nan 8.300 nan 0.000 0.616 18 c N 0.172 118.861 118.600 0.148 0.000 2.419 18 c HA -0.118 4.446 4.570 -0.010 0.000 0.283 18 c C 2.407 176.547 174.090 0.084 0.000 1.373 18 c CA 0.665 57.056 56.329 0.102 0.000 1.781 18 c CB -0.441 42.108 42.510 0.064 0.000 1.886 18 c HN 0.603 nan 8.230 nan 0.000 0.520 19 E N 0.713 120.957 120.200 0.075 0.000 2.274 19 E HA -0.057 4.287 4.350 -0.010 0.000 0.194 19 E C 2.156 178.773 176.600 0.029 0.000 0.996 19 E CA 0.798 57.216 56.400 0.030 0.000 0.840 19 E CB -0.217 29.479 29.700 -0.008 0.000 0.772 19 E HN 0.678 nan 8.360 nan 0.000 0.491 20 R N 0.053 120.591 120.500 0.064 0.000 2.225 20 R HA 0.067 4.401 4.340 -0.010 0.000 0.194 20 R C 0.737 177.100 176.300 0.106 0.000 0.957 20 R CA 1.034 57.172 56.100 0.064 0.000 1.042 20 R CB 0.505 30.832 30.300 0.045 0.000 1.004 20 R HN 0.036 nan 8.270 nan 0.000 0.509 21 T N -1.169 113.468 114.554 0.139 0.000 3.504 21 T HA 0.246 4.590 4.350 -0.010 0.000 0.286 21 T C -2.111 172.660 174.700 0.118 0.000 1.530 21 T CA -1.697 60.489 62.100 0.143 0.000 1.652 21 T CB 1.406 70.394 68.868 0.201 0.000 0.895 21 T HN -0.142 nan 8.240 nan 0.000 0.674 22 P HA -0.150 nan 4.420 nan 0.000 0.215 22 P C 1.358 178.704 177.300 0.076 0.000 1.157 22 P CA 1.305 64.446 63.100 0.069 0.000 0.868 22 P CB 0.307 32.036 31.700 0.048 0.000 0.788 23 K N -0.463 119.989 120.400 0.088 0.000 2.057 23 K HA -0.016 4.298 4.320 -0.010 0.000 0.206 23 K C 2.261 178.920 176.600 0.098 0.000 1.050 23 K CA 1.377 57.733 56.287 0.114 0.000 0.935 23 K CB -1.657 30.881 32.500 0.064 0.000 0.715 23 K HN 0.184 nan 8.250 nan 0.000 0.439 24 T N 1.199 115.847 114.554 0.156 0.000 2.788 24 T HA -0.147 4.197 4.350 -0.010 0.000 0.268 24 T C 2.196 176.840 174.700 -0.093 0.000 1.044 24 T CA 1.128 63.294 62.100 0.111 0.000 1.139 24 T CB -0.458 68.464 68.868 0.090 0.000 0.867 24 T HN 0.212 nan 8.240 nan 0.000 0.454 25 c N 1.155 119.752 118.600 -0.005 0.000 2.462 25 c HA -0.040 4.524 4.570 -0.010 0.000 0.278 25 c C 2.825 176.921 174.090 0.009 0.000 1.253 25 c CA 0.842 57.190 56.329 0.031 0.000 1.713 25 c CB -0.886 41.666 42.510 0.070 0.000 2.049 25 c HN 0.672 nan 8.230 nan 0.000 0.477 26 E N 0.660 120.853 120.200 -0.011 0.000 2.070 26 E HA -0.291 4.053 4.350 -0.010 0.000 0.197 26 E C 1.804 178.263 176.600 -0.235 0.000 1.004 26 E CA 1.986 58.349 56.400 -0.063 0.000 0.805 26 E CB -0.348 29.374 29.700 0.036 0.000 0.744 26 E HN 0.654 nan 8.360 nan 0.000 0.451 27 N N -0.353 118.124 118.700 -0.372 0.000 2.025 27 N HA -0.226 4.508 4.740 -0.010 0.000 0.194 27 N C 1.712 177.028 175.510 -0.323 0.000 1.044 27 N CA 1.758 54.429 53.050 -0.630 0.000 0.851 27 N CB -0.534 37.495 38.487 -0.762 0.000 1.036 27 N HN 0.220 nan 8.380 nan 0.000 0.422 28 F N 0.969 120.734 119.950 -0.309 0.000 2.065 28 F HA -0.105 4.415 4.527 -0.012 0.000 0.298 28 F C 1.949 177.694 175.800 -0.091 0.000 1.112 28 F CA 1.460 59.353 58.000 -0.178 0.000 1.212 28 F CB -0.497 38.320 39.000 -0.305 0.000 0.975 28 F HN 0.112 nan 8.300 nan 0.000 0.476 29 L N -0.389 120.774 121.223 -0.101 0.000 2.083 29 L HA -0.186 4.148 4.340 -0.010 0.000 0.209 29 L C 2.750 179.483 176.870 -0.229 0.000 1.083 29 L CA 1.078 55.817 54.840 -0.168 0.000 0.752 29 L CB -1.213 40.821 42.059 -0.040 0.000 0.899 29 L HN 0.255 nan 8.230 nan 0.000 0.433 30 A N 0.213 122.878 122.820 -0.258 0.000 1.898 30 A HA -0.136 4.178 4.320 -0.010 0.000 0.216 30 A C 2.249 179.638 177.584 -0.326 0.000 1.181 30 A CA 1.315 53.178 52.037 -0.290 0.000 0.620 30 A CB -0.591 18.181 19.000 -0.380 0.000 0.819 30 A HN 0.347 nan 8.150 nan 0.000 0.442 31 L N -0.970 120.009 121.223 -0.407 0.000 2.056 31 L HA -0.216 4.118 4.340 -0.010 0.000 0.207 31 L C 2.752 179.409 176.870 -0.356 0.000 1.078 31 L CA 1.138 55.689 54.840 -0.481 0.000 0.749 31 L CB -0.785 40.849 42.059 -0.709 0.000 0.901 31 L HN 0.473 nan 8.230 nan 0.000 0.433 32 C N 0.032 119.141 119.300 -0.319 0.000 2.413 32 C HA -0.182 4.272 4.460 -0.010 0.000 0.277 32 C C 3.149 178.055 174.990 -0.140 0.000 1.228 32 C CA 0.917 59.822 59.018 -0.188 0.000 1.731 32 C CB -1.016 26.522 27.740 -0.337 0.000 2.042 32 C HN 0.623 nan 8.230 nan 0.000 0.468 33 A N 0.669 123.391 122.820 -0.163 0.000 2.019 33 A HA -0.112 4.202 4.320 -0.010 0.000 0.219 33 A C 2.044 179.564 177.584 -0.107 0.000 1.164 33 A CA 2.014 53.978 52.037 -0.121 0.000 0.644 33 A CB -0.575 18.353 19.000 -0.119 0.000 0.805 33 A HN 0.740 nan 8.150 nan 0.000 0.449 34 S N -1.220 114.405 115.700 -0.126 0.000 2.614 34 S HA 0.170 4.634 4.470 -0.010 0.000 0.230 34 S C 0.315 174.877 174.600 -0.064 0.000 0.952 34 S CA 0.245 58.386 58.200 -0.099 0.000 0.949 34 S CB -0.988 62.138 63.200 -0.123 0.000 0.786 34 S HN 0.653 nan 8.310 nan 0.000 0.478 35 N N -0.401 118.263 118.700 -0.059 0.000 2.708 35 N HA -0.292 4.442 4.740 -0.010 0.000 0.251 35 N C 0.250 175.742 175.510 -0.029 0.000 1.123 35 N CA 0.829 53.859 53.050 -0.034 0.000 0.739 35 N CB -1.794 36.671 38.487 -0.037 0.000 1.113 35 N HN 0.586 nan 8.380 nan 0.000 0.561 36 Y N 0.093 120.257 120.300 -0.226 0.000 2.224 36 Y HA -0.182 4.362 4.550 -0.010 0.000 0.289 36 Y C 1.520 177.286 175.900 -0.224 0.000 1.146 36 Y CA 1.594 59.517 58.100 -0.294 0.000 1.182 36 Y CB -0.022 38.140 38.460 -0.497 0.000 0.983 36 Y HN 0.272 nan 8.280 nan 0.000 0.524 37 Y N -0.387 119.926 120.300 0.021 0.000 2.511 37 Y HA 0.086 4.632 4.550 -0.008 0.000 0.279 37 Y C 0.391 176.263 175.900 -0.045 0.000 1.157 37 Y CA -0.383 57.709 58.100 -0.014 0.000 1.300 37 Y CB -0.822 37.705 38.460 0.113 0.000 1.052 37 Y HN -0.034 nan 8.280 nan 0.000 0.529 38 N N 0.718 119.464 118.700 0.076 0.000 2.447 38 N HA 0.243 4.977 4.740 -0.010 0.000 0.263 38 N C 1.315 176.832 175.510 0.011 0.000 1.226 38 N CA 1.372 54.446 53.050 0.040 0.000 0.906 38 N CB 0.498 38.985 38.487 0.000 0.000 1.060 38 N HN 0.468 nan 8.380 nan 0.000 0.468 39 G N 0.694 109.521 108.800 0.044 0.000 2.195 39 G HA2 -0.295 3.659 3.960 -0.010 0.000 0.246 39 G HA3 -0.295 3.659 3.960 -0.010 0.000 0.246 39 G C 0.296 175.268 174.900 0.120 0.000 0.984 39 G CA 0.025 45.162 45.100 0.061 0.000 0.633 39 G HN 0.684 nan 8.290 nan 0.000 0.525 40 C N 1.931 121.264 119.300 0.055 0.000 2.662 40 C HA 0.578 5.032 4.460 -0.010 0.000 0.420 40 C C 1.448 176.402 174.990 -0.059 0.000 1.314 40 C CA -0.047 58.968 59.018 -0.006 0.000 1.963 40 C CB -0.817 26.914 27.740 -0.015 0.000 2.686 40 C HN 0.601 nan 8.230 nan 0.000 0.609 41 I N -0.173 120.343 120.570 -0.089 0.000 2.924 41 I HA 0.603 4.767 4.170 -0.010 0.000 0.316 41 I C -0.839 175.161 176.117 -0.195 0.000 1.014 41 I CA -0.577 60.644 61.300 -0.132 0.000 1.106 41 I CB 0.821 38.753 38.000 -0.114 0.000 1.311 41 I HN 0.368 nan 8.210 nan 0.000 0.502 42 F N 3.209 123.139 119.950 -0.033 0.000 2.377 42 F HA 0.254 4.781 4.527 0.001 0.000 0.360 42 F C 1.655 177.421 175.800 -0.057 0.000 1.147 42 F CA -0.339 57.619 58.000 -0.069 0.000 1.170 42 F CB 0.012 38.972 39.000 -0.068 0.000 1.339 42 F HN 0.513 nan 8.300 nan 0.000 0.552 43 H N 1.832 120.928 119.070 0.043 0.000 2.529 43 H HA 0.126 4.677 4.556 -0.009 0.000 0.277 43 H C 0.362 175.737 175.328 0.079 0.000 0.999 43 H CA 0.325 56.399 56.048 0.043 0.000 1.256 43 H CB 0.365 30.133 29.762 0.009 0.000 1.402 43 H HN 0.452 nan 8.280 nan 0.000 0.566 44 R N 0.960 121.234 120.500 -0.377 0.000 2.500 44 R HA 0.212 4.545 4.340 -0.010 0.000 0.299 44 R C -1.695 174.565 176.300 -0.068 0.000 1.038 44 R CA -0.570 55.439 56.100 -0.153 0.000 0.903 44 R CB 1.023 31.181 30.300 -0.236 0.000 1.177 44 R HN 0.107 nan 8.270 nan 0.000 0.455 45 N N 5.391 124.141 118.700 0.082 0.000 2.569 45 N HA 0.314 5.048 4.740 -0.010 0.000 0.254 45 N C -1.317 174.318 175.510 0.209 0.000 1.004 45 N CA -0.479 52.652 53.050 0.135 0.000 0.904 45 N CB 0.856 39.426 38.487 0.138 0.000 1.165 45 N HN 0.546 nan 8.380 nan 0.000 0.513 46 I N 2.522 123.196 120.570 0.174 0.000 2.388 46 I HA 0.220 4.384 4.170 -0.010 0.000 0.281 46 I C 0.538 176.829 176.117 0.289 0.000 1.046 46 I CA -0.923 60.463 61.300 0.144 0.000 1.187 46 I CB 0.926 38.884 38.000 -0.071 0.000 1.351 46 I HN 0.332 nan 8.210 nan 0.000 0.472 47 K N 4.710 125.219 120.400 0.182 0.000 2.550 47 K HA 0.059 4.373 4.320 -0.010 0.000 0.280 47 K C 1.289 177.953 176.600 0.106 0.000 0.987 47 K CA 1.435 57.734 56.287 0.020 0.000 1.048 47 K CB 0.312 32.788 32.500 -0.039 0.000 0.879 47 K HN 0.898 nan 8.250 nan 0.000 0.491 48 G N 3.435 112.283 108.800 0.079 0.000 2.267 48 G HA2 -0.328 3.626 3.960 -0.010 0.000 0.257 48 G HA3 -0.328 3.626 3.960 -0.010 0.000 0.257 48 G C 0.296 175.393 174.900 0.328 0.000 0.998 48 G CA 0.444 45.640 45.100 0.160 0.000 0.620 48 G HN 0.636 nan 8.290 nan 0.000 0.529 49 F N 0.843 120.907 119.950 0.189 0.000 2.480 49 F HA 0.736 5.256 4.527 -0.012 0.000 0.258 49 F C 0.809 176.620 175.800 0.019 0.000 0.941 49 F CA 1.576 59.614 58.000 0.062 0.000 1.085 49 F CB 0.203 39.160 39.000 -0.072 0.000 1.222 49 F HN 0.482 nan 8.300 nan 0.000 0.724 50 M N -0.403 119.061 119.600 -0.225 0.000 2.956 50 M HA 0.496 4.970 4.480 -0.010 0.000 0.272 50 M C -2.206 173.810 176.300 -0.474 0.000 1.132 50 M CA -0.905 54.006 55.300 -0.649 0.000 0.805 50 M CB 1.911 34.022 32.600 -0.814 0.000 1.639 50 M HN -0.056 nan 8.290 nan 0.000 0.520 51 V N 0.713 120.323 119.914 -0.506 0.000 2.540 51 V HA 0.716 4.830 4.120 -0.010 0.000 0.302 51 V C -1.451 174.577 176.094 -0.110 0.000 1.035 51 V CA -0.036 62.138 62.300 -0.210 0.000 0.873 51 V CB 2.037 33.780 31.823 -0.132 0.000 0.992 51 V HN 1.013 nan 8.190 nan 0.000 0.428 52 Q N 3.514 123.218 119.800 -0.160 0.000 2.306 52 Q HA 0.740 5.074 4.340 -0.010 0.000 0.265 52 Q C -0.680 175.125 176.000 -0.325 0.000 1.022 52 Q CA -0.249 55.424 55.803 -0.215 0.000 0.853 52 Q CB 2.250 30.815 28.738 -0.287 0.000 1.327 52 Q HN 0.951 nan 8.270 nan 0.000 0.449 53 T N -0.016 114.320 114.554 -0.363 0.000 2.637 53 T HA 0.583 4.927 4.350 -0.010 0.000 0.303 53 T C -0.281 174.164 174.700 -0.424 0.000 1.288 53 T CA 0.494 62.332 62.100 -0.437 0.000 1.040 53 T CB 0.916 69.187 68.868 -0.995 0.000 1.644 53 T HN 1.001 nan 8.240 nan 0.000 0.480 54 G N 1.674 110.262 108.800 -0.353 0.000 2.141 54 G HA2 -0.107 3.847 3.960 -0.010 0.000 0.242 54 G HA3 -0.107 3.847 3.960 -0.010 0.000 0.242 54 G C -0.395 174.667 174.900 0.271 0.000 0.982 54 G CA 0.484 45.622 45.100 0.064 0.000 0.662 54 G HN 0.840 nan 8.290 nan 0.000 0.527 55 D N -0.041 120.410 120.400 0.086 0.000 2.441 55 D HA 0.550 5.184 4.640 -0.010 0.000 0.231 55 D C -0.900 175.370 176.300 -0.049 0.000 1.073 55 D CA -2.271 51.740 54.000 0.018 0.000 0.850 55 D CB 1.630 42.338 40.800 -0.154 0.000 1.062 55 D HN 0.036 nan 8.370 nan 0.000 0.524 56 P HA -0.097 nan 4.420 nan 0.000 0.221 56 P C 1.189 178.436 177.300 -0.088 0.000 1.145 56 P CA 1.276 64.285 63.100 -0.152 0.000 0.795 56 P CB 0.231 31.760 31.700 -0.286 0.000 0.775 57 T N -5.534 108.977 114.554 -0.071 0.000 3.067 57 T HA 0.190 4.534 4.350 -0.010 0.000 0.261 57 T C 1.651 176.309 174.700 -0.070 0.000 1.110 57 T CA 0.651 62.717 62.100 -0.057 0.000 1.113 57 T CB -1.083 67.758 68.868 -0.045 0.000 0.917 57 T HN 0.199 nan 8.240 nan 0.000 0.499 58 G N 1.240 109.974 108.800 -0.111 0.000 2.168 58 G HA2 -0.328 3.626 3.960 -0.010 0.000 0.257 58 G HA3 -0.328 3.626 3.960 -0.010 0.000 0.257 58 G C 0.891 175.694 174.900 -0.161 0.000 0.997 58 G CA 1.199 46.229 45.100 -0.117 0.000 0.708 58 G HN 1.022 nan 8.290 nan 0.000 0.520 59 T N -3.955 110.470 114.554 -0.215 0.000 3.015 59 T HA 0.455 4.799 4.350 -0.010 0.000 0.250 59 T C 2.347 176.909 174.700 -0.230 0.000 1.057 59 T CA 1.657 63.667 62.100 -0.150 0.000 1.066 59 T CB 0.523 69.348 68.868 -0.072 0.000 0.959 59 T HN 2.102 nan 8.240 nan 0.000 0.488 60 G N 1.661 110.166 108.800 -0.491 0.000 2.176 60 G HA2 -0.239 3.715 3.960 -0.010 0.000 0.232 60 G HA3 -0.239 3.715 3.960 -0.010 0.000 0.232 60 G C 1.019 175.876 174.900 -0.073 0.000 0.986 60 G CA 0.205 45.097 45.100 -0.347 0.000 0.643 60 G HN 0.541 nan 8.290 nan 0.000 0.522 61 R N 0.264 120.723 120.500 -0.068 0.000 2.335 61 R HA 0.355 4.689 4.340 -0.010 0.000 0.210 61 R C 1.636 177.943 176.300 0.012 0.000 0.892 61 R CA 0.525 56.624 56.100 -0.001 0.000 1.048 61 R CB 0.665 30.968 30.300 0.005 0.000 1.067 61 R HN 0.380 nan 8.270 nan 0.000 0.524 62 G N -0.176 108.618 108.800 -0.009 0.000 2.671 62 G HA2 0.546 4.500 3.960 -0.010 0.000 0.275 62 G HA3 0.546 4.500 3.960 -0.010 0.000 0.275 62 G C -0.307 174.644 174.900 0.086 0.000 1.368 62 G CA -0.075 45.044 45.100 0.031 0.000 1.044 62 G HN 0.261 nan 8.290 nan 0.000 0.543 63 G N -1.114 107.765 108.800 0.133 0.000 2.719 63 G HA2 0.161 4.115 3.960 -0.010 0.000 0.686 63 G HA3 0.161 4.115 3.960 -0.010 0.000 0.686 63 G C -1.078 173.941 174.900 0.198 0.000 1.201 63 G CA -0.162 45.084 45.100 0.244 0.000 0.768 63 G HN 0.917 nan 8.290 nan 0.000 0.629 64 N N -0.955 117.847 118.700 0.171 0.000 2.494 64 N HA 0.765 5.499 4.740 -0.010 0.000 0.270 64 N C 0.287 175.755 175.510 -0.071 0.000 1.285 64 N CA -0.044 53.049 53.050 0.071 0.000 0.812 64 N CB 1.826 40.345 38.487 0.053 0.000 1.557 64 N HN 1.155 nan 8.380 nan 0.000 0.487 65 S N -0.126 115.594 115.700 0.032 0.000 2.606 65 S HA 0.129 4.593 4.470 -0.010 0.000 0.257 65 S C 1.169 175.551 174.600 -0.364 0.000 1.327 65 S CA -0.356 57.794 58.200 -0.083 0.000 0.984 65 S CB 0.313 63.650 63.200 0.229 0.000 0.941 65 S HN 0.561 nan 8.310 nan 0.000 0.576 66 I N 0.102 120.254 120.570 -0.697 0.000 2.916 66 I HA 0.051 4.215 4.170 -0.010 0.000 0.267 66 I C 0.906 176.656 176.117 -0.611 0.000 1.263 66 I CA 0.682 61.526 61.300 -0.759 0.000 1.471 66 I CB -0.394 37.023 38.000 -0.973 0.000 1.089 66 I HN 0.643 nan 8.210 nan 0.000 0.468 67 W N 0.505 121.711 121.300 -0.156 0.000 3.316 67 W HA 0.426 5.080 4.660 -0.010 0.000 0.327 67 W C 1.731 178.215 176.519 -0.059 0.000 1.232 67 W CA 0.502 57.785 57.345 -0.103 0.000 1.805 67 W CB -0.937 28.464 29.460 -0.097 0.000 1.090 67 W HN 0.355 nan 8.180 nan 0.000 0.654 68 G N 2.081 110.920 108.800 0.065 0.000 2.175 68 G HA2 -0.327 3.627 3.960 -0.010 0.000 0.265 68 G HA3 -0.327 3.627 3.960 -0.010 0.000 0.265 68 G C 0.281 175.243 174.900 0.103 0.000 0.979 68 G CA 1.110 46.243 45.100 0.056 0.000 0.663 68 G HN 0.387 nan 8.290 nan 0.000 0.533 69 K N -1.285 119.220 120.400 0.174 0.000 2.556 69 K HA 0.679 4.993 4.320 -0.010 0.000 0.274 69 K C -0.393 176.363 176.600 0.260 0.000 0.966 69 K CA -1.422 54.968 56.287 0.171 0.000 0.865 69 K CB 1.412 33.993 32.500 0.135 0.000 1.444 69 K HN -0.079 nan 8.250 nan 0.000 0.433 70 K N 1.317 121.835 120.400 0.198 0.000 2.380 70 K HA 0.182 4.496 4.320 -0.010 0.000 0.267 70 K C 0.023 176.789 176.600 0.277 0.000 0.990 70 K CA 0.088 56.497 56.287 0.204 0.000 0.946 70 K CB -0.250 32.292 32.500 0.070 0.000 0.937 70 K HN 0.609 nan 8.250 nan 0.000 0.491 71 F N -1.991 118.018 119.950 0.098 0.000 2.631 71 F HA 0.488 5.008 4.527 -0.011 0.000 0.328 71 F C 0.046 175.846 175.800 0.000 0.000 1.067 71 F CA -1.447 56.575 58.000 0.036 0.000 0.969 71 F CB 0.558 39.607 39.000 0.081 0.000 1.332 71 F HN 0.388 nan 8.300 nan 0.000 0.490 72 E N 0.953 121.190 120.200 0.061 0.000 2.390 72 E HA 0.098 4.442 4.350 -0.010 0.000 0.261 72 E C -0.897 175.619 176.600 -0.140 0.000 1.076 72 E CA -0.468 55.892 56.400 -0.067 0.000 0.905 72 E CB 0.416 30.099 29.700 -0.028 0.000 0.984 72 E HN 0.443 nan 8.360 nan 0.000 0.427 73 D N 1.934 122.181 120.400 -0.254 0.000 2.362 73 D HA 0.034 4.668 4.640 -0.010 0.000 0.242 73 D C -0.292 175.807 176.300 -0.334 0.000 1.132 73 D CA 0.543 54.294 54.000 -0.415 0.000 0.907 73 D CB 0.728 41.033 40.800 -0.826 0.000 1.195 73 D HN 0.374 nan 8.370 nan 0.000 0.429 74 E N 1.305 121.333 120.200 -0.288 0.000 3.108 74 E HA 0.120 4.464 4.350 -0.010 0.000 0.228 74 E C -0.773 175.812 176.600 -0.025 0.000 1.176 74 E CA -0.515 55.827 56.400 -0.097 0.000 0.881 74 E CB 0.528 30.253 29.700 0.041 0.000 1.354 74 E HN 0.296 nan 8.360 nan 0.000 0.400 75 Y N 0.847 121.199 120.300 0.088 0.000 2.314 75 Y HA 0.353 4.897 4.550 -0.011 0.000 0.334 75 Y C 0.853 176.805 175.900 0.087 0.000 1.266 75 Y CA -0.571 57.582 58.100 0.089 0.000 1.391 75 Y CB 1.395 39.898 38.460 0.072 0.000 1.306 75 Y HN 0.178 nan 8.280 nan 0.000 0.558 76 S N 0.459 116.324 115.700 0.274 0.000 2.566 76 S HA 0.209 4.673 4.470 -0.010 0.000 0.273 76 S C 0.313 174.988 174.600 0.125 0.000 1.157 76 S CA -0.701 57.615 58.200 0.194 0.000 0.938 76 S CB 0.701 64.018 63.200 0.195 0.000 1.087 76 S HN 0.786 nan 8.310 nan 0.000 0.474 77 E N 2.994 123.228 120.200 0.057 0.000 2.338 77 E HA -0.155 4.189 4.350 -0.010 0.000 0.197 77 E C 0.309 176.825 176.600 -0.141 0.000 1.007 77 E CA 1.150 57.504 56.400 -0.077 0.000 0.849 77 E CB -0.333 29.263 29.700 -0.172 0.000 0.774 77 E HN 0.824 nan 8.360 nan 0.000 0.506 78 Y N 1.068 121.345 120.300 -0.039 0.000 2.519 78 Y HA 0.214 4.758 4.550 -0.011 0.000 0.287 78 Y C 0.888 176.712 175.900 -0.127 0.000 1.128 78 Y CA 0.290 58.339 58.100 -0.087 0.000 1.282 78 Y CB 0.487 38.881 38.460 -0.110 0.000 1.027 78 Y HN -0.055 nan 8.280 nan 0.000 0.551 79 L N 1.555 122.809 121.223 0.051 0.000 2.295 79 L HA 0.419 4.753 4.340 -0.010 0.000 0.281 79 L C -0.614 176.238 176.870 -0.029 0.000 1.018 79 L CA -0.392 54.432 54.840 -0.026 0.000 0.841 79 L CB 1.222 43.286 42.059 0.008 0.000 1.218 79 L HN -0.089 nan 8.230 nan 0.000 0.424 80 K N 0.894 121.257 120.400 -0.061 0.000 2.395 80 K HA 0.473 4.787 4.320 -0.010 0.000 0.247 80 K C -0.950 175.600 176.600 -0.084 0.000 0.973 80 K CA -1.096 55.172 56.287 -0.032 0.000 0.828 80 K CB 1.974 34.484 32.500 0.017 0.000 1.272 80 K HN 0.392 nan 8.250 nan 0.000 0.439 81 H N 1.619 120.722 119.070 0.054 0.000 2.855 81 H HA 0.046 4.595 4.556 -0.011 0.000 0.238 81 H C 0.316 175.666 175.328 0.035 0.000 1.847 81 H CA -0.301 55.778 56.048 0.052 0.000 1.368 81 H CB -0.444 29.370 29.762 0.087 0.000 1.758 81 H HN 0.474 nan 8.280 nan 0.000 0.546 82 N N 0.604 119.355 118.700 0.085 0.000 2.205 82 N HA 0.023 4.757 4.740 -0.010 0.000 0.201 82 N C -0.183 175.355 175.510 0.047 0.000 1.128 82 N CA 0.093 53.177 53.050 0.058 0.000 0.867 82 N CB 0.580 39.083 38.487 0.026 0.000 0.996 82 N HN 0.260 nan 8.380 nan 0.000 0.503 83 V N -4.025 115.920 119.914 0.052 0.000 3.232 83 V HA 0.541 4.655 4.120 -0.010 0.000 0.303 83 V C -0.370 175.756 176.094 0.053 0.000 1.311 83 V CA -1.559 60.767 62.300 0.044 0.000 1.061 83 V CB 1.792 33.632 31.823 0.028 0.000 1.085 83 V HN 0.071 nan 8.190 nan 0.000 0.447 84 R N 0.576 121.109 120.500 0.054 0.000 2.491 84 R HA 0.514 4.848 4.340 -0.010 0.000 0.283 84 R C 1.043 177.366 176.300 0.038 0.000 1.072 84 R CA 1.185 57.325 56.100 0.066 0.000 1.048 84 R CB 0.540 30.888 30.300 0.080 0.000 0.983 84 R HN 2.332 nan 8.270 nan 0.000 0.450 85 G N 2.320 111.131 108.800 0.018 0.000 2.144 85 G HA2 -0.225 3.729 3.960 -0.010 0.000 0.218 85 G HA3 -0.225 3.729 3.960 -0.010 0.000 0.218 85 G C -0.203 174.656 174.900 -0.069 0.000 0.988 85 G CA -0.050 45.036 45.100 -0.022 0.000 0.659 85 G HN 0.526 nan 8.290 nan 0.000 0.522 86 V N 0.729 120.606 119.914 -0.063 0.000 2.614 86 V HA 0.493 4.607 4.120 -0.010 0.000 0.291 86 V C 0.818 176.770 176.094 -0.236 0.000 1.049 86 V CA -0.333 61.895 62.300 -0.121 0.000 1.038 86 V CB 1.754 33.526 31.823 -0.085 0.000 0.980 86 V HN 0.300 nan 8.190 nan 0.000 0.481 87 V N 4.502 124.162 119.914 -0.422 0.000 2.384 87 V HA 0.615 4.729 4.120 -0.010 0.000 0.287 87 V C 0.005 175.578 176.094 -0.868 0.000 1.020 87 V CA -0.113 61.791 62.300 -0.660 0.000 0.850 87 V CB 1.576 32.865 31.823 -0.889 0.000 0.987 87 V HN 0.970 nan 8.190 nan 0.000 0.436 88 S N 4.583 119.810 115.700 -0.788 0.000 2.661 88 S HA 0.701 5.165 4.470 -0.010 0.000 0.285 88 S C -0.760 173.747 174.600 -0.155 0.000 1.138 88 S CA -0.892 57.022 58.200 -0.477 0.000 0.855 88 S CB 1.896 64.784 63.200 -0.521 0.000 1.136 88 S HN 0.523 nan 8.310 nan 0.000 0.484 89 M N 2.043 121.789 119.600 0.244 0.000 2.216 89 M HA 0.489 4.963 4.480 -0.010 0.000 0.356 89 M C 0.330 176.897 176.300 0.445 0.000 1.205 89 M CA -0.526 54.972 55.300 0.330 0.000 1.122 89 M CB 0.627 33.352 32.600 0.209 0.000 1.571 89 M HN 0.846 nan 8.290 nan 0.000 0.464 90 A N 4.114 127.237 122.820 0.505 0.000 2.304 90 A HA 0.655 4.969 4.320 -0.010 0.000 0.271 90 A C 0.070 177.919 177.584 0.442 0.000 1.091 90 A CA -0.326 52.064 52.037 0.589 0.000 0.812 90 A CB 0.278 19.539 19.000 0.436 0.000 1.056 90 A HN 0.979 nan 8.150 nan 0.000 0.489 91 N N -0.729 118.245 118.700 0.457 0.000 3.116 91 N HA 0.240 4.974 4.740 -0.010 0.000 0.244 91 N C -1.510 174.123 175.510 0.205 0.000 1.485 91 N CA -0.813 52.384 53.050 0.246 0.000 0.884 91 N CB 0.813 39.381 38.487 0.134 0.000 1.415 91 N HN 0.294 nan 8.380 nan 0.000 0.524 92 N N -0.631 118.133 118.700 0.108 0.000 2.541 92 N HA 0.448 5.182 4.740 -0.010 0.000 0.297 92 N C -0.298 175.236 175.510 0.040 0.000 1.503 92 N CA 0.355 53.455 53.050 0.084 0.000 0.919 92 N CB 0.799 39.330 38.487 0.073 0.000 1.305 92 N HN 0.960 nan 8.380 nan 0.000 0.501 93 G N 1.094 109.898 108.800 0.007 0.000 2.384 93 G HA2 -0.129 3.825 3.960 -0.010 0.000 0.668 93 G HA3 -0.129 3.825 3.960 -0.010 0.000 0.668 93 G C -3.210 171.672 174.900 -0.031 0.000 1.280 93 G CA -1.171 43.918 45.100 -0.019 0.000 0.992 93 G HN -0.065 nan 8.290 nan 0.000 0.512 94 P HA 0.146 nan 4.420 nan 0.000 0.261 94 P C 0.179 177.453 177.300 -0.042 0.000 1.173 94 P CA 0.705 63.797 63.100 -0.013 0.000 0.760 94 P CB 0.110 31.816 31.700 0.010 0.000 0.783 95 N N 0.511 119.158 118.700 -0.088 0.000 2.714 95 N HA -0.154 4.580 4.740 -0.010 0.000 0.252 95 N C -0.041 175.402 175.510 -0.111 0.000 1.014 95 N CA 1.567 54.544 53.050 -0.121 0.000 0.735 95 N CB -1.894 36.548 38.487 -0.076 0.000 0.924 95 N HN 0.553 nan 8.380 nan 0.000 0.540 96 T N -3.939 110.546 114.554 -0.114 0.000 3.331 96 T HA 0.151 4.495 4.350 -0.010 0.000 0.282 96 T C 0.255 174.891 174.700 -0.107 0.000 1.010 96 T CA -0.660 61.398 62.100 -0.070 0.000 0.928 96 T CB 0.367 69.230 68.868 -0.008 0.000 1.154 96 T HN 0.046 nan 8.240 nan 0.000 0.516 97 N N 1.345 119.854 118.700 -0.318 0.000 2.492 97 N HA 0.387 5.121 4.740 -0.010 0.000 0.262 97 N C 0.789 176.162 175.510 -0.229 0.000 1.202 97 N CA 0.464 53.247 53.050 -0.444 0.000 0.926 97 N CB 1.640 39.434 38.487 -1.156 0.000 1.078 97 N HN 0.573 nan 8.380 nan 0.000 0.454 98 G N 0.306 109.151 108.800 0.076 0.000 2.665 98 G HA2 0.056 4.010 3.960 -0.010 0.000 0.204 98 G HA3 0.056 4.010 3.960 -0.010 0.000 0.204 98 G C 0.707 175.801 174.900 0.324 0.000 1.883 98 G CA 0.239 45.484 45.100 0.241 0.000 0.734 98 G HN 0.544 nan 8.290 nan 0.000 0.811 99 S N -0.931 114.960 115.700 0.319 0.000 2.670 99 S HA 0.253 4.717 4.470 -0.010 0.000 0.241 99 S C 0.747 175.737 174.600 0.650 0.000 1.077 99 S CA -0.086 58.386 58.200 0.453 0.000 0.899 99 S CB 0.016 63.475 63.200 0.432 0.000 0.835 99 S HN 0.380 nan 8.310 nan 0.000 0.481 100 Q N 1.399 121.473 119.800 0.456 0.000 2.361 100 Q HA 0.458 4.792 4.340 -0.010 0.000 0.276 100 Q C -0.795 175.476 176.000 0.452 0.000 1.022 100 Q CA 0.183 56.208 55.803 0.370 0.000 0.898 100 Q CB 0.353 29.255 28.738 0.274 0.000 1.246 100 Q HN 0.673 nan 8.270 nan 0.000 0.410 101 F N -0.200 119.907 119.950 0.262 0.000 2.662 101 F HA 0.770 5.290 4.527 -0.012 0.000 0.312 101 F C -1.306 174.603 175.800 0.181 0.000 1.113 101 F CA -1.643 56.481 58.000 0.208 0.000 0.951 101 F CB 1.073 40.217 39.000 0.240 0.000 1.344 101 F HN 0.420 nan 8.300 nan 0.000 0.462 102 F N -0.182 119.866 119.950 0.163 0.000 2.629 102 F HA 0.880 5.400 4.527 -0.012 0.000 0.316 102 F C -1.699 174.081 175.800 -0.034 0.000 1.081 102 F CA -1.831 56.134 58.000 -0.059 0.000 0.954 102 F CB 1.663 40.541 39.000 -0.203 0.000 1.337 102 F HN 0.464 nan 8.300 nan 0.000 0.474 103 I N 1.968 122.579 120.570 0.069 0.000 2.418 103 I HA 0.337 4.501 4.170 -0.010 0.000 0.287 103 I C -0.150 175.843 176.117 -0.207 0.000 1.008 103 I CA -0.846 60.402 61.300 -0.086 0.000 1.104 103 I CB 2.352 40.298 38.000 -0.089 0.000 1.264 103 I HN 0.874 nan 8.210 nan 0.000 0.438 104 T N 1.417 115.900 114.554 -0.119 0.000 2.899 104 T HA 0.260 4.604 4.350 -0.010 0.000 0.295 104 T C 0.458 175.051 174.700 -0.178 0.000 1.033 104 T CA 0.085 62.086 62.100 -0.165 0.000 1.084 104 T CB 0.864 69.742 68.868 0.017 0.000 0.979 104 T HN 0.484 nan 8.240 nan 0.000 0.532 105 Y N 0.798 121.092 120.300 -0.010 0.000 2.449 105 Y HA 0.451 5.000 4.550 -0.003 0.000 0.254 105 Y C 1.577 177.493 175.900 0.025 0.000 1.140 105 Y CA -0.348 57.755 58.100 0.006 0.000 1.272 105 Y CB 0.767 39.232 38.460 0.009 0.000 1.114 105 Y HN 1.082 nan 8.280 nan 0.000 0.525 106 G N -0.004 108.900 108.800 0.173 0.000 2.495 106 G HA2 0.182 4.136 3.960 -0.010 0.000 0.294 106 G HA3 0.182 4.136 3.960 -0.010 0.000 0.294 106 G C -1.807 173.162 174.900 0.115 0.000 1.397 106 G CA -1.144 44.035 45.100 0.131 0.000 0.790 106 G HN -0.140 nan 8.290 nan 0.000 0.486 107 K N 0.444 120.902 120.400 0.097 0.000 2.484 107 K HA 0.228 4.542 4.320 -0.010 0.000 0.280 107 K C -0.686 175.980 176.600 0.111 0.000 1.013 107 K CA 0.551 56.894 56.287 0.093 0.000 1.029 107 K CB 0.289 32.825 32.500 0.061 0.000 0.902 107 K HN 0.299 nan 8.250 nan 0.000 0.481 108 Q N 5.302 125.177 119.800 0.126 0.000 3.484 108 Q HA 0.131 4.465 4.340 -0.010 0.000 0.255 108 Q C -2.088 173.957 176.000 0.075 0.000 0.909 108 Q CA -1.590 54.288 55.803 0.126 0.000 0.774 108 Q CB 1.475 30.297 28.738 0.141 0.000 1.431 108 Q HN 0.577 nan 8.270 nan 0.000 0.423 109 P HA -0.204 nan 4.420 nan 0.000 0.218 109 P C 0.857 178.107 177.300 -0.083 0.000 1.146 109 P CA 1.356 64.416 63.100 -0.067 0.000 0.813 109 P CB 0.267 31.863 31.700 -0.173 0.000 0.778 110 H N -0.566 118.537 119.070 0.055 0.000 2.521 110 H HA 0.066 4.615 4.556 -0.011 0.000 0.286 110 H C 2.074 177.439 175.328 0.062 0.000 1.034 110 H CA 0.764 56.841 56.048 0.049 0.000 1.278 110 H CB -0.457 29.331 29.762 0.044 0.000 1.386 110 H HN 0.241 nan 8.280 nan 0.000 0.567 111 L N 0.430 121.717 121.223 0.106 0.000 2.418 111 L HA -0.021 4.313 4.340 -0.010 0.000 0.218 111 L C 0.231 177.187 176.870 0.143 0.000 1.125 111 L CA 0.091 54.946 54.840 0.026 0.000 0.835 111 L CB -0.118 41.580 42.059 -0.602 0.000 0.953 111 L HN -0.026 nan 8.230 nan 0.000 0.454 112 D N 1.241 121.755 120.400 0.190 0.000 2.493 112 D HA 0.024 4.658 4.640 -0.010 0.000 0.240 112 D C 1.082 177.384 176.300 0.002 0.000 1.142 112 D CA 0.494 54.626 54.000 0.220 0.000 0.872 112 D CB 0.783 41.665 40.800 0.137 0.000 1.173 112 D HN -0.002 nan 8.370 nan 0.000 0.467 113 M N 0.929 120.420 119.600 -0.181 0.000 2.899 113 M HA -0.268 4.206 4.480 -0.010 0.000 0.195 113 M C 0.628 176.440 176.300 -0.814 0.000 0.603 113 M CA 1.163 55.980 55.300 -0.805 0.000 0.712 113 M CB -1.677 30.640 32.600 -0.471 0.000 2.569 113 M HN 0.515 nan 8.290 nan 0.000 0.406 114 K N -1.883 118.366 120.400 -0.251 0.000 2.474 114 K HA 0.247 4.561 4.320 -0.010 0.000 0.202 114 K C -0.315 176.161 176.600 -0.208 0.000 1.248 114 K CA 0.595 56.781 56.287 -0.169 0.000 0.946 114 K CB 1.038 33.480 32.500 -0.096 0.000 1.102 114 K HN 0.299 nan 8.250 nan 0.000 0.541 115 Y N 0.226 120.807 120.300 0.468 0.000 2.492 115 Y HA 0.216 4.761 4.550 -0.008 0.000 0.346 115 Y C -0.258 175.993 175.900 0.586 0.000 0.997 115 Y CA -0.966 57.451 58.100 0.529 0.000 1.025 115 Y CB 1.929 40.717 38.460 0.546 0.000 1.263 115 Y HN -0.279 nan 8.280 nan 0.000 0.454 116 T N 3.304 118.153 114.554 0.492 0.000 2.743 116 T HA 0.253 4.597 4.350 -0.010 0.000 0.290 116 T C -0.028 174.862 174.700 0.317 0.000 0.908 116 T CA -0.286 62.009 62.100 0.325 0.000 1.092 116 T CB -0.343 68.595 68.868 0.117 0.000 0.882 116 T HN 0.293 nan 8.240 nan 0.000 0.531 117 V N 5.915 125.968 119.914 0.230 0.000 2.555 117 V HA 0.251 4.365 4.120 -0.010 0.000 0.286 117 V C 0.591 176.807 176.094 0.203 0.000 1.044 117 V CA 0.144 62.471 62.300 0.045 0.000 1.026 117 V CB 0.161 31.920 31.823 -0.107 0.000 0.981 117 V HN 0.978 nan 8.190 nan 0.000 0.480 118 F N 1.699 121.610 119.950 -0.065 0.000 2.974 118 F HA 0.787 5.309 4.527 -0.008 0.000 0.357 118 F C 0.411 175.942 175.800 -0.449 0.000 1.114 118 F CA 0.013 57.955 58.000 -0.097 0.000 1.099 118 F CB 0.107 39.011 39.000 -0.159 0.000 1.205 118 F HN 0.571 nan 8.300 nan 0.000 0.535 119 G N 0.701 108.901 108.800 -1.000 0.000 2.600 119 G HA2 0.533 4.487 3.960 -0.010 0.000 0.293 119 G HA3 0.533 4.487 3.960 -0.010 0.000 0.293 119 G C -2.265 172.198 174.900 -0.727 0.000 1.408 119 G CA -1.054 43.288 45.100 -1.263 0.000 0.782 119 G HN 0.262 nan 8.290 nan 0.000 0.482 120 K N -0.161 119.904 120.400 -0.559 0.000 2.543 120 K HA 0.517 4.831 4.320 -0.010 0.000 0.255 120 K C -1.065 175.434 176.600 -0.168 0.000 0.934 120 K CA -0.665 55.503 56.287 -0.198 0.000 0.810 120 K CB 2.538 35.097 32.500 0.099 0.000 1.315 120 K HN 0.382 nan 8.250 nan 0.000 0.433 121 V N 6.487 126.333 119.914 -0.113 0.000 2.446 121 V HA 0.057 4.171 4.120 -0.010 0.000 0.276 121 V C 1.185 177.258 176.094 -0.035 0.000 1.030 121 V CA 0.267 62.526 62.300 -0.068 0.000 1.033 121 V CB 0.225 32.025 31.823 -0.039 0.000 0.993 121 V HN 0.744 nan 8.190 nan 0.000 0.477 122 I N 0.080 120.631 120.570 -0.031 0.000 4.139 122 I HA 0.570 4.734 4.170 -0.010 0.000 0.335 122 I C 0.236 176.344 176.117 -0.014 0.000 1.327 122 I CA 0.178 61.468 61.300 -0.016 0.000 1.112 122 I CB 0.702 38.693 38.000 -0.016 0.000 1.058 122 I HN 0.571 nan 8.210 nan 0.000 0.396 123 D N 0.159 120.551 120.400 -0.014 0.000 2.663 123 D HA 0.490 5.124 4.640 -0.010 0.000 0.233 123 D C 0.199 176.494 176.300 -0.008 0.000 1.240 123 D CA 0.581 54.573 54.000 -0.012 0.000 0.774 123 D CB 1.869 42.657 40.800 -0.020 0.000 1.443 123 D HN 0.250 nan 8.370 nan 0.000 0.441 124 G N 1.353 110.149 108.800 -0.007 0.000 2.140 124 G HA2 -0.233 3.721 3.960 -0.010 0.000 0.211 124 G HA3 -0.233 3.721 3.960 -0.010 0.000 0.211 124 G C 0.993 175.894 174.900 0.001 0.000 1.013 124 G CA 0.343 45.440 45.100 -0.005 0.000 0.705 124 G HN 0.469 nan 8.290 nan 0.000 0.508 125 L N -0.675 120.550 121.223 0.003 0.000 2.191 125 L HA -0.041 4.293 4.340 -0.010 0.000 0.212 125 L C 2.680 179.555 176.870 0.008 0.000 1.103 125 L CA 1.890 56.736 54.840 0.011 0.000 0.769 125 L CB -0.217 41.849 42.059 0.011 0.000 0.908 125 L HN 0.369 nan 8.230 nan 0.000 0.438 126 E N -0.672 119.528 120.200 0.000 0.000 2.150 126 E HA -0.146 4.198 4.350 -0.010 0.000 0.193 126 E C 2.100 178.694 176.600 -0.010 0.000 0.985 126 E CA 1.515 57.912 56.400 -0.006 0.000 0.814 126 E CB -0.194 29.502 29.700 -0.006 0.000 0.752 126 E HN 0.332 nan 8.360 nan 0.000 0.466 127 T N 1.003 115.551 114.554 -0.009 0.000 2.777 127 T HA -0.111 4.233 4.350 -0.010 0.000 0.266 127 T C 1.688 176.372 174.700 -0.027 0.000 1.040 127 T CA 0.726 62.815 62.100 -0.019 0.000 1.141 127 T CB -0.208 68.652 68.868 -0.014 0.000 0.868 127 T HN 0.029 nan 8.240 nan 0.000 0.444 128 L N 1.619 122.844 121.223 0.003 0.000 2.083 128 L HA -0.058 4.276 4.340 -0.010 0.000 0.209 128 L C 1.814 178.715 176.870 0.052 0.000 1.083 128 L CA 1.737 56.611 54.840 0.055 0.000 0.752 128 L CB -0.695 41.422 42.059 0.096 0.000 0.899 128 L HN 0.085 nan 8.230 nan 0.000 0.433 129 D N -0.521 119.880 120.400 0.001 0.000 2.117 129 D HA -0.168 4.466 4.640 -0.010 0.000 0.197 129 D C 2.062 178.321 176.300 -0.068 0.000 0.987 129 D CA 1.044 55.016 54.000 -0.047 0.000 0.829 129 D CB 0.015 40.794 40.800 -0.036 0.000 0.961 129 D HN 0.357 nan 8.370 nan 0.000 0.460 130 E N 0.554 120.725 120.200 -0.049 0.000 2.077 130 E HA -0.089 4.255 4.350 -0.010 0.000 0.193 130 E C 2.540 179.097 176.600 -0.071 0.000 0.989 130 E CA 0.221 56.589 56.400 -0.054 0.000 0.800 130 E CB -0.385 29.290 29.700 -0.041 0.000 0.746 130 E HN 0.359 nan 8.360 nan 0.000 0.452 131 L N 0.636 121.809 121.223 -0.083 0.000 2.046 131 L HA -0.186 4.147 4.340 -0.010 0.000 0.208 131 L C 2.601 179.444 176.870 -0.046 0.000 1.077 131 L CA 1.353 56.132 54.840 -0.101 0.000 0.747 131 L CB -0.358 41.606 42.059 -0.158 0.000 0.896 131 L HN 0.158 nan 8.230 nan 0.000 0.432 132 E N 0.923 121.050 120.200 -0.122 0.000 2.204 132 E HA -0.234 4.110 4.350 -0.010 0.000 0.195 132 E C 1.789 178.255 176.600 -0.225 0.000 0.990 132 E CA 1.116 57.280 56.400 -0.394 0.000 0.821 132 E CB 0.177 29.347 29.700 -0.883 0.000 0.750 132 E HN 0.510 nan 8.360 nan 0.000 0.477 133 K N 0.087 120.402 120.400 -0.141 0.000 2.404 133 K HA 0.112 4.426 4.320 -0.010 0.000 0.194 133 K C 0.279 176.847 176.600 -0.052 0.000 1.023 133 K CA -0.125 56.107 56.287 -0.091 0.000 1.094 133 K CB 0.025 32.480 32.500 -0.075 0.000 0.841 133 K HN 0.034 nan 8.250 nan 0.000 0.523 134 L N 3.264 124.461 121.223 -0.044 0.000 2.462 134 L HA 0.154 4.488 4.340 -0.010 0.000 0.272 134 L C -2.119 174.748 176.870 -0.004 0.000 1.166 134 L CA -1.963 52.866 54.840 -0.019 0.000 0.880 134 L CB 0.087 42.137 42.059 -0.015 0.000 1.142 134 L HN -0.048 nan 8.230 nan 0.000 0.473 135 P HA 0.064 nan 4.420 nan 0.000 0.268 135 P C -0.757 176.549 177.300 0.008 0.000 1.204 135 P CA -0.069 63.031 63.100 -0.000 0.000 0.768 135 P CB 0.893 32.591 31.700 -0.004 0.000 0.842 136 V N 0.516 120.434 119.914 0.007 0.000 3.141 136 V HA 0.572 4.686 4.120 -0.010 0.000 0.312 136 V C -0.292 175.780 176.094 -0.036 0.000 1.157 136 V CA -1.170 61.135 62.300 0.008 0.000 1.041 136 V CB 2.252 34.105 31.823 0.050 0.000 1.071 136 V HN 0.422 nan 8.190 nan 0.000 0.441 137 N N 1.899 120.569 118.700 -0.050 0.000 2.405 137 N HA 0.066 4.800 4.740 -0.010 0.000 0.260 137 N C 0.742 176.133 175.510 -0.198 0.000 1.152 137 N CA -0.038 52.959 53.050 -0.088 0.000 0.948 137 N CB 1.153 39.603 38.487 -0.063 0.000 1.111 137 N HN 0.798 nan 8.380 nan 0.000 0.485 138 E N 3.183 123.262 120.200 -0.201 0.000 2.501 138 E HA -0.134 4.210 4.350 -0.010 0.000 0.203 138 E C 0.451 176.777 176.600 -0.458 0.000 1.072 138 E CA 0.845 57.056 56.400 -0.315 0.000 0.885 138 E CB 0.283 29.880 29.700 -0.172 0.000 0.813 138 E HN 0.680 nan 8.360 nan 0.000 0.556 139 K N -0.687 119.498 120.400 -0.358 0.000 2.329 139 K HA 0.031 4.345 4.320 -0.010 0.000 0.198 139 K C 1.960 178.402 176.600 -0.262 0.000 1.085 139 K CA 1.132 57.252 56.287 -0.278 0.000 0.961 139 K CB 0.478 32.902 32.500 -0.127 0.000 0.971 139 K HN 0.092 nan 8.250 nan 0.000 0.502 140 T N -3.165 111.268 114.554 -0.201 0.000 3.001 140 T HA 0.048 4.392 4.350 -0.010 0.000 0.251 140 T C 0.310 175.088 174.700 0.130 0.000 1.040 140 T CA -0.187 61.913 62.100 0.000 0.000 0.985 140 T CB -0.171 68.716 68.868 0.033 0.000 1.011 140 T HN 0.240 nan 8.240 nan 0.000 0.509 141 Y N 0.200 120.517 120.300 0.029 0.000 4.668 141 Y HA -0.210 4.333 4.550 -0.013 0.000 0.234 141 Y C 0.694 176.613 175.900 0.032 0.000 1.056 141 Y CA 0.169 58.288 58.100 0.030 0.000 2.025 141 Y CB -1.987 36.495 38.460 0.035 0.000 1.613 141 Y HN 0.343 nan 8.280 nan 0.000 0.653 142 R N 2.012 122.580 120.500 0.112 0.000 2.265 142 R HA 0.296 4.630 4.340 -0.010 0.000 0.314 142 R C -2.613 173.725 176.300 0.063 0.000 1.053 142 R CA -1.546 54.612 56.100 0.096 0.000 0.931 142 R CB 0.684 31.033 30.300 0.082 0.000 1.024 142 R HN -0.182 nan 8.270 nan 0.000 0.457 143 P HA -0.062 nan 4.420 nan 0.000 0.265 143 P C 0.429 177.746 177.300 0.028 0.000 1.193 143 P CA 0.262 63.389 63.100 0.045 0.000 0.765 143 P CB 0.569 32.298 31.700 0.049 0.000 0.823 144 L N 1.633 122.867 121.223 0.018 0.000 2.187 144 L HA -0.127 4.207 4.340 -0.010 0.000 0.213 144 L C 1.200 178.079 176.870 0.015 0.000 1.100 144 L CA 1.335 56.182 54.840 0.012 0.000 0.765 144 L CB -0.434 41.628 42.059 0.006 0.000 0.904 144 L HN 0.520 nan 8.230 nan 0.000 0.437 145 N N -0.184 118.527 118.700 0.017 0.000 2.342 145 N HA 0.105 4.839 4.740 -0.010 0.000 0.293 145 N C -1.125 174.389 175.510 0.007 0.000 1.026 145 N CA -0.765 52.297 53.050 0.020 0.000 0.857 145 N CB 1.353 39.856 38.487 0.027 0.000 1.256 145 N HN -0.104 nan 8.380 nan 0.000 0.484 146 D N 1.844 122.235 120.400 -0.015 0.000 2.450 146 D HA 0.075 4.709 4.640 -0.010 0.000 0.247 146 D C -0.450 175.746 176.300 -0.174 0.000 1.162 146 D CA 0.357 54.278 54.000 -0.132 0.000 0.879 146 D CB 1.157 41.830 40.800 -0.212 0.000 1.163 146 D HN 0.088 nan 8.370 nan 0.000 0.472 147 V N 4.401 124.238 119.914 -0.129 0.000 2.334 147 V HA 0.210 4.324 4.120 -0.010 0.000 0.281 147 V C -0.205 175.943 176.094 0.091 0.000 1.016 147 V CA -0.702 61.629 62.300 0.051 0.000 0.832 147 V CB 0.957 32.860 31.823 0.134 0.000 0.999 147 V HN 0.496 nan 8.190 nan 0.000 0.439 148 H N 3.504 122.706 119.070 0.220 0.000 2.544 148 H HA 0.634 5.183 4.556 -0.011 0.000 0.342 148 H C -0.315 175.141 175.328 0.214 0.000 1.185 148 H CA -0.976 55.171 56.048 0.165 0.000 1.264 148 H CB 1.288 31.104 29.762 0.090 0.000 1.607 148 H HN 0.486 nan 8.280 nan 0.000 0.550 149 I N 2.090 122.806 120.570 0.243 0.000 2.297 149 I HA 0.088 4.252 4.170 -0.010 0.000 0.291 149 I C 0.818 177.044 176.117 0.182 0.000 1.033 149 I CA -0.196 61.229 61.300 0.208 0.000 1.253 149 I CB 0.992 39.042 38.000 0.084 0.000 1.396 149 I HN 0.599 nan 8.210 nan 0.000 0.476 150 K N 4.125 124.633 120.400 0.180 0.000 1.991 150 K HA -0.053 4.261 4.320 -0.010 0.000 0.207 150 K C 0.164 176.801 176.600 0.062 0.000 1.045 150 K CA 1.070 57.415 56.287 0.097 0.000 0.937 150 K CB 0.040 32.595 32.500 0.092 0.000 0.720 150 K HN 0.724 nan 8.250 nan 0.000 0.438 151 D N -1.041 119.406 120.400 0.078 0.000 2.639 151 D HA 0.280 4.914 4.640 -0.010 0.000 0.271 151 D C -0.923 175.431 176.300 0.090 0.000 1.254 151 D CA -0.632 53.380 54.000 0.020 0.000 0.810 151 D CB 1.282 42.021 40.800 -0.102 0.000 1.351 151 D HN -0.074 nan 8.370 nan 0.000 0.427 152 I N 0.021 120.626 120.570 0.059 0.000 2.545 152 I HA 0.300 4.464 4.170 -0.010 0.000 0.292 152 I C -0.460 175.675 176.117 0.030 0.000 1.040 152 I CA -0.602 60.774 61.300 0.127 0.000 1.068 152 I CB 2.380 40.434 38.000 0.090 0.000 1.251 152 I HN 0.206 nan 8.210 nan 0.000 0.424 153 T N 6.405 121.008 114.554 0.080 0.000 2.771 153 T HA 0.572 4.916 4.350 -0.010 0.000 0.281 153 T C -0.125 174.422 174.700 -0.256 0.000 0.982 153 T CA -0.303 61.757 62.100 -0.066 0.000 0.978 153 T CB 0.913 69.807 68.868 0.044 0.000 0.930 153 T HN 0.261 nan 8.240 nan 0.000 0.447 154 I N 3.951 124.382 120.570 -0.231 0.000 2.321 154 I HA 0.217 4.381 4.170 -0.010 0.000 0.291 154 I C 0.267 176.241 176.117 -0.239 0.000 0.998 154 I CA -0.881 60.290 61.300 -0.216 0.000 1.227 154 I CB 0.753 38.693 38.000 -0.099 0.000 1.368 154 I HN 0.538 nan 8.210 nan 0.000 0.466 155 H N 6.238 125.337 119.070 0.048 0.000 3.109 155 H HA 0.266 4.816 4.556 -0.011 0.000 0.266 155 H C 0.371 175.727 175.328 0.046 0.000 1.334 155 H CA -0.410 55.667 56.048 0.047 0.000 1.456 155 H CB 0.276 30.065 29.762 0.046 0.000 1.587 155 H HN 0.668 nan 8.280 nan 0.000 0.500 156 A N 3.889 126.776 122.820 0.112 0.000 2.548 156 A HA -0.080 4.234 4.320 -0.010 0.000 0.247 156 A C 0.880 178.539 177.584 0.126 0.000 1.067 156 A CA -0.204 51.888 52.037 0.091 0.000 0.757 156 A CB -0.298 18.740 19.000 0.063 0.000 0.996 156 A HN 0.705 nan 8.150 nan 0.000 0.504 157 N N 3.054 121.832 118.700 0.130 0.000 2.442 157 N HA 0.286 5.020 4.740 -0.010 0.000 0.265 157 N C -1.674 173.994 175.510 0.264 0.000 1.138 157 N CA -1.579 51.586 53.050 0.192 0.000 0.956 157 N CB 0.804 39.367 38.487 0.127 0.000 1.067 157 N HN 0.275 nan 8.380 nan 0.000 0.474 158 P HA -0.153 nan 4.420 nan 0.000 0.218 158 P C -0.542 176.813 177.300 0.092 0.000 1.147 158 P CA 1.117 64.294 63.100 0.128 0.000 0.827 158 P CB -0.024 31.683 31.700 0.010 0.000 0.778 159 F N 0.241 120.200 119.950 0.015 0.000 2.494 159 F HA 0.424 4.945 4.527 -0.010 0.000 0.351 159 F C 1.463 177.269 175.800 0.011 0.000 1.205 159 F CA -1.064 56.943 58.000 0.012 0.000 1.125 159 F CB -1.549 37.459 39.000 0.013 0.000 1.268 159 F HN 0.006 nan 8.300 nan 0.000 0.593 160 A N 0.000 122.899 122.820 0.132 0.000 2.254 160 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 160 A CA 0.000 52.087 52.037 0.084 0.000 0.836 160 A CB 0.000 19.045 19.000 0.075 0.000 0.831 160 A HN 0.000 nan 8.150 nan 0.000 0.486