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 1mg3_1_B DATA FIRST_RESID 7 DATA SEQUENCE TDPRAKWVPQ DNDIQAcDYW RHcSIDGNIC DCSGGSLTNC PPGTKLATAS DATA SEQUENCE XVAScYNPTD GQSYLIAYRD CCGYNVSGRC PcLNTEGELP VYRPEFANDI DATA SEQUENCE IWCFGAEDDA MTYHCTISPI VGKAS 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.719 174.700 0.032 0.000 1.109 7 T CA 0.000 62.116 62.100 0.027 0.000 1.349 7 T CB 0.000 68.887 68.868 0.032 0.000 0.612 8 D N 1.855 122.275 120.400 0.034 0.000 2.313 8 D HA 0.413 5.052 4.640 -0.001 0.000 0.239 8 D C -0.712 175.618 176.300 0.051 0.000 1.142 8 D CA -2.283 51.739 54.000 0.036 0.000 0.847 8 D CB 1.501 42.320 40.800 0.032 0.000 1.082 8 D HN 0.323 nan 8.370 nan 0.000 0.480 9 P HA -0.078 nan 4.420 nan 0.000 0.219 9 P C 0.930 178.268 177.300 0.064 0.000 1.150 9 P CA 0.659 63.795 63.100 0.060 0.000 0.814 9 P CB 0.534 32.261 31.700 0.044 0.000 0.787 10 R N -0.244 120.286 120.500 0.050 0.000 2.240 10 R HA 0.261 4.601 4.340 -0.001 0.000 0.203 10 R C 1.259 177.593 176.300 0.056 0.000 1.011 10 R CA 0.076 56.204 56.100 0.047 0.000 1.007 10 R CB -0.264 30.055 30.300 0.032 0.000 0.911 10 R HN 0.151 nan 8.270 nan 0.000 0.468 11 A N 1.929 124.785 122.820 0.060 0.000 2.425 11 A HA 0.047 4.367 4.320 -0.001 0.000 0.242 11 A C -0.012 177.628 177.584 0.093 0.000 1.077 11 A CA -0.255 51.819 52.037 0.062 0.000 0.781 11 A CB 0.210 19.240 19.000 0.049 0.000 1.020 11 A HN 0.170 nan 8.150 nan 0.000 0.494 12 K N 0.508 120.960 120.400 0.086 0.000 2.518 12 K HA -0.060 4.259 4.320 -0.001 0.000 0.276 12 K C -0.627 176.083 176.600 0.184 0.000 0.974 12 K CA 0.108 56.469 56.287 0.123 0.000 0.986 12 K CB 0.258 32.809 32.500 0.085 0.000 0.901 12 K HN 0.653 nan 8.250 nan 0.000 0.497 13 W N 4.830 126.152 121.300 0.036 0.000 2.303 13 W HA 0.208 4.868 4.660 -0.001 0.000 0.318 13 W C -1.050 175.510 176.519 0.068 0.000 1.362 13 W CA -0.320 57.058 57.345 0.056 0.000 1.234 13 W CB 0.606 30.106 29.460 0.066 0.000 1.248 13 W HN 0.140 nan 8.180 nan 0.000 0.546 14 V N 10.112 129.816 119.914 -0.350 0.000 2.293 14 V HA 0.243 4.363 4.120 -0.001 0.000 0.275 14 V C -1.512 174.189 176.094 -0.654 0.000 1.021 14 V CA -1.869 60.231 62.300 -0.333 0.000 0.815 14 V CB 0.556 32.272 31.823 -0.178 0.000 1.025 14 V HN 0.442 nan 8.190 nan 0.000 0.448 15 P HA 0.321 nan 4.420 nan 0.000 0.271 15 P C -1.118 176.043 177.300 -0.231 0.000 1.218 15 P CA -0.269 62.448 63.100 -0.639 0.000 0.780 15 P CB 1.200 32.778 31.700 -0.204 0.000 0.901 16 Q N 0.012 119.745 119.800 -0.111 0.000 2.423 16 Q HA 0.559 4.899 4.340 -0.001 0.000 0.278 16 Q C -1.334 174.782 176.000 0.193 0.000 1.097 16 Q CA -0.615 55.201 55.803 0.022 0.000 0.809 16 Q CB 1.197 29.953 28.738 0.030 0.000 1.391 16 Q HN 0.194 nan 8.270 nan 0.000 0.428 17 D N 0.365 120.883 120.400 0.196 0.000 2.963 17 D HA 0.262 4.902 4.640 -0.001 0.000 0.361 17 D C -0.714 175.762 176.300 0.294 0.000 1.317 17 D CA -0.144 54.078 54.000 0.369 0.000 0.832 17 D CB -0.149 40.734 40.800 0.138 0.000 1.135 17 D HN 0.711 nan 8.370 nan 0.000 0.476 18 N N -0.675 118.181 118.700 0.261 0.000 2.036 18 N HA 0.132 4.872 4.740 -0.001 0.000 0.228 18 N C -0.941 174.605 175.510 0.060 0.000 1.368 18 N CA -0.408 52.718 53.050 0.128 0.000 0.846 18 N CB 0.716 39.250 38.487 0.078 0.000 1.145 18 N HN -0.036 nan 8.380 nan 0.000 0.502 19 D N 0.849 121.277 120.400 0.047 0.000 2.354 19 D HA 0.114 4.753 4.640 -0.001 0.000 0.230 19 D C 0.435 176.604 176.300 -0.219 0.000 1.361 19 D CA -0.532 53.432 54.000 -0.059 0.000 0.992 19 D CB 0.972 41.781 40.800 0.015 0.000 1.409 19 D HN 0.235 nan 8.370 nan 0.000 0.573 20 I N 0.237 120.508 120.570 -0.498 0.000 3.334 20 I HA 0.037 4.207 4.170 -0.001 0.000 0.282 20 I C 0.920 176.989 176.117 -0.080 0.000 1.313 20 I CA 0.596 61.469 61.300 -0.711 0.000 1.396 20 I CB 0.103 37.659 38.000 -0.740 0.000 1.054 20 I HN 0.181 nan 8.210 nan 0.000 0.495 21 Q N 1.483 121.264 119.800 -0.031 0.000 2.319 21 Q HA 0.405 4.744 4.340 -0.001 0.000 0.202 21 Q C 0.637 176.685 176.000 0.080 0.000 0.896 21 Q CA -0.049 55.775 55.803 0.034 0.000 0.942 21 Q CB 0.746 29.485 28.738 0.002 0.000 1.083 21 Q HN 0.683 nan 8.270 nan 0.000 0.510 22 A N -0.402 122.498 122.820 0.134 0.000 2.303 22 A HA 0.206 4.526 4.320 -0.001 0.000 0.317 22 A C 0.779 178.536 177.584 0.289 0.000 1.149 22 A CA -0.624 51.511 52.037 0.163 0.000 0.822 22 A CB 0.808 19.891 19.000 0.138 0.000 1.131 22 A HN 0.384 nan 8.150 nan 0.000 0.493 23 c N 0.612 119.356 118.600 0.241 0.000 2.456 23 c HA -0.030 4.540 4.570 -0.001 0.000 0.279 23 c C 1.512 175.909 174.090 0.512 0.000 1.427 23 c CA 0.957 57.480 56.329 0.323 0.000 1.778 23 c CB -1.207 41.440 42.510 0.229 0.000 1.842 23 c HN 0.893 nan 8.230 nan 0.000 0.531 24 D N -1.011 119.593 120.400 0.339 0.000 2.325 24 D HA -0.046 4.594 4.640 -0.001 0.000 0.225 24 D C 0.317 176.690 176.300 0.121 0.000 1.096 24 D CA -0.353 53.715 54.000 0.113 0.000 0.844 24 D CB -0.667 40.043 40.800 -0.150 0.000 0.925 24 D HN 0.500 nan 8.370 nan 0.000 0.513 25 Y N 2.635 123.085 120.300 0.249 0.000 2.526 25 Y HA 0.051 4.600 4.550 -0.001 0.000 0.330 25 Y C 1.722 177.758 175.900 0.227 0.000 1.156 25 Y CA -1.249 56.928 58.100 0.130 0.000 1.419 25 Y CB 0.518 38.970 38.460 -0.013 0.000 1.250 25 Y HN 0.131 nan 8.280 nan 0.000 0.540 26 W N 6.479 127.485 121.300 -0.491 0.000 2.313 26 W HA -0.230 4.430 4.660 0.000 0.000 0.293 26 W C 0.707 177.160 176.519 -0.111 0.000 1.216 26 W CA 1.731 58.969 57.345 -0.178 0.000 1.223 26 W CB -0.426 28.862 29.460 -0.286 0.000 1.138 26 W HN 0.596 nan 8.180 nan 0.000 0.535 27 R N 0.063 119.681 120.500 -1.471 0.000 2.307 27 R HA -0.056 4.284 4.340 -0.001 0.000 0.199 27 R C 1.031 177.219 176.300 -0.187 0.000 1.000 27 R CA 0.746 56.221 56.100 -1.041 0.000 1.023 27 R CB -0.753 28.820 30.300 -1.212 0.000 0.908 27 R HN 0.354 nan 8.270 nan 0.000 0.473 28 H N 0.319 119.454 119.070 0.110 0.000 2.524 28 H HA 0.049 4.605 4.556 -0.000 0.000 0.280 28 H C 1.986 177.305 175.328 -0.015 0.000 1.018 28 H CA -0.427 55.762 56.048 0.235 0.000 1.165 28 H CB -0.453 29.488 29.762 0.298 0.000 1.411 28 H HN 0.306 nan 8.280 nan 0.000 0.569 29 c N -0.541 117.988 118.600 -0.119 0.000 2.400 29 c HA -0.016 4.554 4.570 -0.001 0.000 0.291 29 c C 1.703 175.448 174.090 -0.576 0.000 1.372 29 c CA 0.918 56.682 56.329 -0.942 0.000 1.800 29 c CB -0.781 41.352 42.510 -0.627 0.000 1.869 29 c HN 0.393 nan 8.230 nan 0.000 0.533 30 S N -0.816 114.703 115.700 -0.302 0.000 2.941 30 S HA 0.430 4.900 4.470 -0.001 0.000 0.248 30 S C -0.267 173.785 174.600 -0.913 0.000 0.962 30 S CA -0.541 57.396 58.200 -0.438 0.000 1.092 30 S CB -0.455 62.643 63.200 -0.170 0.000 1.113 30 S HN 0.612 nan 8.310 nan 0.000 0.512 31 I N 1.739 121.870 120.570 -0.731 0.000 2.532 31 I HA 0.481 4.651 4.170 -0.001 0.000 0.292 31 I C -0.858 175.052 176.117 -0.345 0.000 1.014 31 I CA -0.174 60.733 61.300 -0.654 0.000 1.340 31 I CB 1.022 38.890 38.000 -0.220 0.000 1.422 31 I HN 0.195 nan 8.210 nan 0.000 0.528 32 D N 4.611 124.854 120.400 -0.262 0.000 2.757 32 D HA 0.667 5.307 4.640 -0.001 0.000 0.249 32 D C -0.139 176.050 176.300 -0.186 0.000 1.168 32 D CA 0.665 54.543 54.000 -0.204 0.000 0.870 32 D CB 1.642 42.314 40.800 -0.212 0.000 1.411 32 D HN 0.884 nan 8.370 nan 0.000 0.525 33 G N 3.675 112.394 108.800 -0.135 0.000 2.541 33 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.208 33 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.208 33 G C -1.077 173.877 174.900 0.091 0.000 1.191 33 G CA -0.661 44.422 45.100 -0.028 0.000 1.217 33 G HN 0.608 nan 8.290 nan 0.000 0.566 34 N N 0.133 118.954 118.700 0.201 0.000 2.240 34 N HA 0.535 5.274 4.740 -0.001 0.000 0.302 34 N C -0.672 174.825 175.510 -0.022 0.000 1.106 34 N CA -0.628 52.442 53.050 0.034 0.000 0.778 34 N CB 2.306 40.776 38.487 -0.028 0.000 1.431 34 N HN 0.481 nan 8.380 nan 0.000 0.479 35 I N 1.633 122.158 120.570 -0.074 0.000 2.421 35 I HA 0.024 4.193 4.170 -0.001 0.000 0.291 35 I C 1.561 177.649 176.117 -0.049 0.000 1.089 35 I CA -0.462 60.788 61.300 -0.084 0.000 1.354 35 I CB 0.163 38.096 38.000 -0.111 0.000 1.413 35 I HN 0.586 nan 8.210 nan 0.000 0.513 36 C N 3.680 122.963 119.300 -0.028 0.000 2.396 36 C HA -0.234 4.226 4.460 -0.001 0.000 0.277 36 C C 2.332 177.317 174.990 -0.008 0.000 1.231 36 C CA 1.345 60.349 59.018 -0.025 0.000 1.775 36 C CB -1.018 26.724 27.740 0.003 0.000 2.036 36 C HN 0.887 nan 8.230 nan 0.000 0.484 37 D N -0.721 119.680 120.400 0.001 0.000 2.389 37 D HA -0.117 4.522 4.640 -0.001 0.000 0.221 37 D C 1.403 177.700 176.300 -0.006 0.000 0.974 37 D CA 0.885 54.883 54.000 -0.003 0.000 0.923 37 D CB -0.147 40.649 40.800 -0.007 0.000 0.892 37 D HN 0.552 nan 8.370 nan 0.000 0.518 38 C N -0.408 118.885 119.300 -0.012 0.000 2.855 38 C HA 0.295 4.755 4.460 -0.001 0.000 0.279 38 C C 1.395 176.385 174.990 0.001 0.000 1.270 38 C CA 0.283 59.295 59.018 -0.010 0.000 1.702 38 C CB -1.042 26.687 27.740 -0.019 0.000 1.949 38 C HN 0.409 nan 8.230 nan 0.000 0.618 39 S N -1.193 114.516 115.700 0.016 0.000 3.031 39 S HA 0.487 4.956 4.470 -0.001 0.000 0.253 39 S C 0.855 175.508 174.600 0.089 0.000 0.996 39 S CA 0.633 58.875 58.200 0.070 0.000 1.098 39 S CB 0.084 63.348 63.200 0.107 0.000 1.042 39 S HN 0.834 nan 8.310 nan 0.000 0.593 40 G N -0.073 108.753 108.800 0.043 0.000 2.211 40 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.201 40 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.201 40 G C 0.533 175.437 174.900 0.007 0.000 0.997 40 G CA -0.126 44.989 45.100 0.026 0.000 0.652 40 G HN 1.085 nan 8.290 nan 0.000 0.500 41 G N -0.166 108.639 108.800 0.009 0.000 2.606 41 G HA2 0.847 4.807 3.960 -0.001 0.000 0.262 41 G HA3 0.847 4.807 3.960 -0.001 0.000 0.262 41 G C 0.323 175.221 174.900 -0.004 0.000 1.394 41 G CA 0.826 45.924 45.100 -0.003 0.000 1.044 41 G HN 1.651 nan 8.290 nan 0.000 0.553 42 S N -2.065 113.633 115.700 -0.004 0.000 2.732 42 S HA 0.400 4.870 4.470 -0.001 0.000 0.293 42 S C 1.208 175.809 174.600 0.002 0.000 1.159 42 S CA -0.611 57.584 58.200 -0.007 0.000 0.847 42 S CB 1.128 64.320 63.200 -0.013 0.000 1.169 42 S HN 0.517 nan 8.310 nan 0.000 0.501 43 L N 0.885 122.104 121.223 -0.007 0.000 2.089 43 L HA -0.110 4.230 4.340 -0.001 0.000 0.213 43 L C 1.867 178.750 176.870 0.021 0.000 1.079 43 L CA 2.422 57.268 54.840 0.010 0.000 0.758 43 L CB -0.720 41.320 42.059 -0.032 0.000 0.891 43 L HN 1.090 nan 8.230 nan 0.000 0.433 44 T N -4.947 109.607 114.554 -0.000 0.000 3.170 44 T HA 0.241 4.591 4.350 -0.001 0.000 0.288 44 T C 0.089 174.786 174.700 -0.005 0.000 0.992 44 T CA -0.549 61.548 62.100 -0.006 0.000 0.909 44 T CB -0.090 68.765 68.868 -0.022 0.000 1.133 44 T HN 0.224 nan 8.240 nan 0.000 0.530 45 N N -0.147 118.551 118.700 -0.004 0.000 2.229 45 N HA 0.593 5.333 4.740 -0.001 0.000 0.298 45 N C -1.025 174.477 175.510 -0.012 0.000 1.114 45 N CA -0.759 52.285 53.050 -0.010 0.000 0.776 45 N CB 1.627 40.105 38.487 -0.015 0.000 1.501 45 N HN 0.155 nan 8.380 nan 0.000 0.474 46 C N 1.653 120.938 119.300 -0.024 0.000 2.656 46 C HA 0.362 4.821 4.460 -0.001 0.000 0.391 46 C C -1.835 173.119 174.990 -0.060 0.000 1.300 46 C CA -0.628 58.366 59.018 -0.041 0.000 2.302 46 C CB -0.204 27.497 27.740 -0.065 0.000 2.655 46 C HN 0.570 nan 8.230 nan 0.000 0.656 47 P HA 0.293 nan 4.420 nan 0.000 0.276 47 P C -2.582 174.615 177.300 -0.170 0.000 1.244 47 P CA -1.073 61.974 63.100 -0.088 0.000 0.801 47 P CB -0.138 31.538 31.700 -0.040 0.000 1.006 48 P HA -0.004 nan 4.420 nan 0.000 0.263 48 P C 1.030 178.202 177.300 -0.214 0.000 1.175 48 P CA 1.542 64.571 63.100 -0.118 0.000 0.761 48 P CB -0.072 31.598 31.700 -0.050 0.000 0.794 49 G N 1.445 110.133 108.800 -0.186 0.000 2.267 49 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.257 49 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.257 49 G C 0.456 175.100 174.900 -0.426 0.000 0.998 49 G CA 0.504 45.479 45.100 -0.207 0.000 0.620 49 G HN 0.831 nan 8.290 nan 0.000 0.529 50 T N -1.072 113.130 114.554 -0.587 0.000 2.847 50 T HA 0.680 5.029 4.350 -0.001 0.000 0.279 50 T C -0.188 174.364 174.700 -0.247 0.000 0.984 50 T CA -0.321 61.444 62.100 -0.558 0.000 0.988 50 T CB 1.952 70.472 68.868 -0.581 0.000 1.040 50 T HN 0.173 nan 8.240 nan 0.000 0.528 51 K N 1.381 121.683 120.400 -0.164 0.000 2.244 51 K HA 0.486 4.805 4.320 -0.001 0.000 0.260 51 K C -0.870 175.699 176.600 -0.051 0.000 0.951 51 K CA -1.052 55.187 56.287 -0.080 0.000 0.826 51 K CB 1.631 34.105 32.500 -0.043 0.000 1.108 51 K HN 0.600 nan 8.250 nan 0.000 0.433 52 L N 2.560 123.764 121.223 -0.031 0.000 2.281 52 L HA 0.372 4.711 4.340 -0.001 0.000 0.285 52 L C -0.137 176.746 176.870 0.021 0.000 1.074 52 L CA -0.141 54.695 54.840 -0.006 0.000 0.817 52 L CB 0.481 42.534 42.059 -0.010 0.000 1.168 52 L HN 0.768 nan 8.230 nan 0.000 0.434 53 A N 3.390 126.238 122.820 0.046 0.000 2.366 53 A HA 0.484 4.803 4.320 -0.001 0.000 0.249 53 A C 1.128 178.756 177.584 0.074 0.000 1.084 53 A CA 0.313 52.399 52.037 0.081 0.000 0.794 53 A CB 0.132 19.207 19.000 0.126 0.000 1.034 53 A HN 0.949 nan 8.150 nan 0.000 0.491 54 T N -0.884 113.724 114.554 0.090 0.000 3.045 54 T HA 0.446 4.796 4.350 -0.001 0.000 0.239 54 T C 1.027 175.752 174.700 0.042 0.000 1.008 54 T CA 0.744 62.877 62.100 0.056 0.000 1.143 54 T CB -0.593 68.307 68.868 0.053 0.000 0.894 54 T HN 1.230 nan 8.240 nan 0.000 0.451 55 A N 1.519 124.395 122.820 0.094 0.000 2.296 55 A HA 0.766 5.086 4.320 -0.001 0.000 0.264 55 A C 0.510 178.061 177.584 -0.055 0.000 1.097 55 A CA 0.062 52.111 52.037 0.021 0.000 0.811 55 A CB 0.330 19.410 19.000 0.135 0.000 1.072 55 A HN 1.360 nan 8.150 nan 0.000 0.495 59 A N 0.201 123.212 122.820 0.318 0.000 2.590 59 A HA 0.835 5.154 4.320 -0.001 0.000 0.296 59 A C -0.674 177.032 177.584 0.202 0.000 1.050 59 A CA 0.230 52.447 52.037 0.301 0.000 0.697 59 A CB 1.247 20.448 19.000 0.334 0.000 1.277 59 A HN 2.276 nan 8.150 nan 0.000 0.411 60 S N 0.594 116.384 115.700 0.151 0.000 2.399 60 S HA 0.498 4.968 4.470 -0.001 0.000 0.301 60 S C -0.229 174.493 174.600 0.202 0.000 1.093 60 S CA -0.318 57.974 58.200 0.154 0.000 1.077 60 S CB -0.931 62.327 63.200 0.096 0.000 0.980 60 S HN 0.916 nan 8.310 nan 0.000 0.494 61 c N 5.736 124.513 118.600 0.295 0.000 2.319 61 c HA 0.429 4.998 4.570 -0.001 0.000 0.335 61 c C -0.162 174.259 174.090 0.551 0.000 1.274 61 c CA -1.058 55.522 56.329 0.419 0.000 1.806 61 c CB -0.568 42.191 42.510 0.416 0.000 2.329 61 c HN 0.876 nan 8.230 nan 0.000 0.524 62 Y N 3.385 123.902 120.300 0.361 0.000 2.335 62 Y HA 0.301 4.850 4.550 -0.001 0.000 0.331 62 Y C 0.334 176.280 175.900 0.077 0.000 1.094 62 Y CA 0.095 58.313 58.100 0.196 0.000 1.253 62 Y CB 0.339 38.880 38.460 0.136 0.000 1.203 62 Y HN 0.734 nan 8.280 nan 0.000 0.508 63 N N 8.730 126.880 118.700 -0.917 0.000 2.527 63 N HA 0.243 4.983 4.740 -0.001 0.000 0.236 63 N C -2.064 172.675 175.510 -1.286 0.000 0.999 63 N CA -2.550 49.636 53.050 -1.439 0.000 0.935 63 N CB 1.325 38.827 38.487 -1.642 0.000 1.132 63 N HN 0.451 nan 8.380 nan 0.000 0.511 64 P HA -0.110 nan 4.420 nan 0.000 0.221 64 P C 0.930 178.005 177.300 -0.374 0.000 1.145 64 P CA 1.127 63.928 63.100 -0.498 0.000 0.795 64 P CB 0.431 32.022 31.700 -0.182 0.000 0.775 65 T N 0.913 115.199 114.554 -0.448 0.000 2.701 65 T HA -0.113 4.236 4.350 -0.001 0.000 0.263 65 T C 1.091 175.650 174.700 -0.235 0.000 1.040 65 T CA 2.101 64.030 62.100 -0.285 0.000 1.147 65 T CB -0.638 68.068 68.868 -0.271 0.000 0.865 65 T HN 0.362 nan 8.240 nan 0.000 0.426 66 D N -0.697 119.528 120.400 -0.292 0.000 2.431 66 D HA 0.309 4.948 4.640 -0.001 0.000 0.213 66 D C 1.311 177.505 176.300 -0.177 0.000 1.130 66 D CA 0.450 54.345 54.000 -0.175 0.000 0.834 66 D CB -0.527 40.212 40.800 -0.101 0.000 0.985 66 D HN 0.374 nan 8.370 nan 0.000 0.504 67 G N -0.005 108.613 108.800 -0.304 0.000 2.180 67 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.263 67 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.263 67 G C 0.168 175.015 174.900 -0.089 0.000 0.989 67 G CA 0.423 45.417 45.100 -0.176 0.000 0.692 67 G HN 0.387 nan 8.290 nan 0.000 0.526 68 Q N -0.158 119.509 119.800 -0.221 0.000 2.193 68 Q HA 0.690 5.030 4.340 -0.001 0.000 0.246 68 Q C -0.165 175.701 176.000 -0.224 0.000 0.959 68 Q CA -0.282 55.395 55.803 -0.210 0.000 0.904 68 Q CB 1.691 30.225 28.738 -0.340 0.000 1.238 68 Q HN 0.221 nan 8.270 nan 0.000 0.469 69 S N 0.776 116.333 115.700 -0.239 0.000 2.473 69 S HA 0.632 5.101 4.470 -0.001 0.000 0.307 69 S C -1.172 173.297 174.600 -0.218 0.000 1.094 69 S CA -0.530 57.650 58.200 -0.033 0.000 1.070 69 S CB 0.447 63.705 63.200 0.096 0.000 1.019 69 S HN 0.311 nan 8.310 nan 0.000 0.480 70 Y N 1.074 121.485 120.300 0.185 0.000 2.509 70 Y HA 0.595 5.144 4.550 -0.001 0.000 0.341 70 Y C -0.245 175.738 175.900 0.138 0.000 1.038 70 Y CA -1.287 56.916 58.100 0.173 0.000 1.089 70 Y CB 0.807 39.422 38.460 0.257 0.000 1.241 70 Y HN 0.466 nan 8.280 nan 0.000 0.468 71 L N 3.986 125.341 121.223 0.219 0.000 2.278 71 L HA 0.412 4.752 4.340 -0.001 0.000 0.287 71 L C -1.046 175.846 176.870 0.036 0.000 1.072 71 L CA -0.183 54.728 54.840 0.120 0.000 0.819 71 L CB -0.134 41.975 42.059 0.082 0.000 1.176 71 L HN 0.379 nan 8.230 nan 0.000 0.435 72 I N 5.082 125.612 120.570 -0.067 0.000 2.359 72 I HA 0.387 4.557 4.170 -0.001 0.000 0.294 72 I C 0.384 176.249 176.117 -0.420 0.000 0.987 72 I CA -0.582 60.521 61.300 -0.329 0.000 1.225 72 I CB 1.217 38.859 38.000 -0.597 0.000 1.366 72 I HN 0.700 nan 8.210 nan 0.000 0.466 73 A N 7.056 129.658 122.820 -0.363 0.000 2.444 73 A HA 0.413 4.733 4.320 -0.001 0.000 0.332 73 A C -0.810 176.621 177.584 -0.254 0.000 1.430 73 A CA -0.444 51.440 52.037 -0.254 0.000 0.975 73 A CB -0.449 18.457 19.000 -0.156 0.000 1.147 73 A HN 0.522 nan 8.150 nan 0.000 0.524 74 Y N 2.747 123.030 120.300 -0.028 0.000 2.518 74 Y HA 0.081 4.631 4.550 -0.001 0.000 0.337 74 Y C 1.188 177.121 175.900 0.055 0.000 1.261 74 Y CA 0.375 58.493 58.100 0.031 0.000 1.856 74 Y CB -0.309 38.192 38.460 0.068 0.000 1.798 74 Y HN 0.532 nan 8.280 nan 0.000 0.440 75 R N 1.431 122.011 120.500 0.133 0.000 2.441 75 R HA 0.161 4.500 4.340 -0.001 0.000 0.284 75 R C -0.575 175.841 176.300 0.192 0.000 1.070 75 R CA -0.604 55.579 56.100 0.138 0.000 1.047 75 R CB 0.720 31.058 30.300 0.063 0.000 1.016 75 R HN 0.399 nan 8.270 nan 0.000 0.477 76 D N 0.989 121.523 120.400 0.223 0.000 2.229 76 D HA 0.191 4.830 4.640 -0.001 0.000 0.249 76 D C -0.418 175.938 176.300 0.094 0.000 1.027 76 D CA -0.282 53.845 54.000 0.212 0.000 0.923 76 D CB 1.531 42.520 40.800 0.314 0.000 1.174 76 D HN 0.415 nan 8.370 nan 0.000 0.443 77 C N 2.037 121.350 119.300 0.021 0.000 2.273 77 C HA 0.562 5.021 4.460 -0.001 0.000 0.328 77 C C 0.531 175.489 174.990 -0.055 0.000 1.275 77 C CA -0.750 58.251 59.018 -0.029 0.000 1.704 77 C CB -0.717 27.005 27.740 -0.029 0.000 2.326 77 C HN 0.561 nan 8.230 nan 0.000 0.517 78 C N 0.860 120.127 119.300 -0.055 0.000 3.028 78 C HA 0.953 5.412 4.460 -0.001 0.000 0.338 78 C C 1.225 176.189 174.990 -0.043 0.000 1.366 78 C CA 0.388 59.387 59.018 -0.032 0.000 1.610 78 C CB 0.617 28.356 27.740 -0.001 0.000 2.063 78 C HN 1.230 nan 8.230 nan 0.000 0.463 79 G N -0.633 108.185 108.800 0.030 0.000 2.141 79 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.231 79 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.231 79 G C -0.657 174.400 174.900 0.260 0.000 0.984 79 G CA 0.404 45.556 45.100 0.086 0.000 0.660 79 G HN 0.648 nan 8.290 nan 0.000 0.525 80 Y N -0.337 119.906 120.300 -0.094 0.000 2.581 80 Y HA 0.670 5.219 4.550 -0.001 0.000 0.345 80 Y C 0.210 176.124 175.900 0.022 0.000 1.036 80 Y CA -2.131 55.902 58.100 -0.112 0.000 1.042 80 Y CB 1.496 39.702 38.460 -0.425 0.000 1.289 80 Y HN 0.138 nan 8.280 nan 0.000 0.471 81 N N 0.138 118.916 118.700 0.131 0.000 2.482 81 N HA 0.218 4.957 4.740 -0.001 0.000 0.260 81 N C -0.967 174.667 175.510 0.207 0.000 1.236 81 N CA -0.141 52.978 53.050 0.116 0.000 0.938 81 N CB 0.804 39.309 38.487 0.030 0.000 1.128 81 N HN 0.351 nan 8.380 nan 0.000 0.448 82 V N 2.020 122.010 119.914 0.127 0.000 2.726 82 V HA -0.128 3.992 4.120 -0.001 0.000 0.304 82 V C 1.863 177.955 176.094 -0.003 0.000 1.115 82 V CA 0.706 63.040 62.300 0.057 0.000 1.264 82 V CB -0.503 31.386 31.823 0.109 0.000 0.867 82 V HN 0.856 nan 8.190 nan 0.000 0.498 83 S N 3.093 118.643 115.700 -0.251 0.000 2.383 83 S HA -0.065 4.404 4.470 -0.001 0.000 0.229 83 S C 1.837 176.403 174.600 -0.056 0.000 1.030 83 S CA 1.461 59.536 58.200 -0.207 0.000 1.002 83 S CB -0.714 62.212 63.200 -0.457 0.000 0.829 83 S HN 2.529 nan 8.310 nan 0.000 0.467 84 G N 0.978 109.749 108.800 -0.048 0.000 2.184 84 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.264 84 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.264 84 G C 0.121 175.012 174.900 -0.014 0.000 0.975 84 G CA 0.305 45.399 45.100 -0.011 0.000 0.642 84 G HN 0.643 nan 8.290 nan 0.000 0.536 85 R N -0.919 119.561 120.500 -0.033 0.000 2.514 85 R HA 0.534 4.873 4.340 -0.001 0.000 0.301 85 R C 0.654 176.937 176.300 -0.028 0.000 0.962 85 R CA -0.016 56.070 56.100 -0.023 0.000 0.882 85 R CB 1.232 31.520 30.300 -0.020 0.000 1.143 85 R HN 0.690 nan 8.270 nan 0.000 0.452 86 C N 2.555 121.847 119.300 -0.014 0.000 3.442 86 C HA -0.083 4.376 4.460 -0.001 0.000 0.288 86 C C -1.856 173.123 174.990 -0.018 0.000 1.238 86 C CA -0.672 58.338 59.018 -0.013 0.000 2.320 86 C CB -2.027 25.702 27.740 -0.019 0.000 1.459 86 C HN 0.620 nan 8.230 nan 0.000 0.544 87 P HA 0.618 nan 4.420 nan 0.000 0.282 87 P C -0.325 176.970 177.300 -0.007 0.000 1.249 87 P CA -0.066 63.031 63.100 -0.005 0.000 0.806 87 P CB 1.246 32.947 31.700 0.002 0.000 0.984 88 c N 2.536 121.122 118.600 -0.023 0.000 3.086 88 c HA 0.625 5.195 4.570 -0.001 0.000 0.311 88 c C -0.870 173.190 174.090 -0.049 0.000 1.260 88 c CA -0.401 55.917 56.329 -0.018 0.000 1.426 88 c CB 1.540 44.032 42.510 -0.029 0.000 1.826 88 c HN 0.576 nan 8.230 nan 0.000 0.474 89 L N 3.960 125.159 121.223 -0.040 0.000 2.568 89 L HA 0.564 4.904 4.340 -0.001 0.000 0.262 89 L C -1.341 175.475 176.870 -0.090 0.000 0.980 89 L CA 0.081 54.872 54.840 -0.081 0.000 0.882 89 L CB 0.542 42.561 42.059 -0.067 0.000 1.198 89 L HN 0.739 nan 8.230 nan 0.000 0.425 90 N N 2.004 120.602 118.700 -0.171 0.000 2.328 90 N HA 0.724 5.463 4.740 -0.001 0.000 0.299 90 N C -0.294 175.052 175.510 -0.275 0.000 1.179 90 N CA -0.057 52.831 53.050 -0.271 0.000 0.793 90 N CB 2.229 40.431 38.487 -0.475 0.000 1.366 90 N HN 0.541 nan 8.380 nan 0.000 0.493 91 T N -2.769 111.626 114.554 -0.264 0.000 3.672 91 T HA 0.173 4.522 4.350 -0.001 0.000 0.296 91 T C -0.426 174.172 174.700 -0.170 0.000 0.979 91 T CA -0.577 61.411 62.100 -0.187 0.000 1.013 91 T CB -0.016 68.782 68.868 -0.116 0.000 1.184 91 T HN 0.147 nan 8.240 nan 0.000 0.477 92 E N 1.871 121.928 120.200 -0.239 0.000 2.383 92 E HA 0.354 4.704 4.350 -0.001 0.000 0.257 92 E C 1.448 177.985 176.600 -0.106 0.000 1.079 92 E CA 1.000 57.302 56.400 -0.162 0.000 0.934 92 E CB 0.306 29.887 29.700 -0.197 0.000 0.978 92 E HN 0.823 nan 8.360 nan 0.000 0.462 93 G N 3.321 112.060 108.800 -0.101 0.000 2.148 93 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.254 93 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.254 93 G C 0.299 175.116 174.900 -0.139 0.000 0.981 93 G CA 0.302 45.316 45.100 -0.144 0.000 0.670 93 G HN 0.500 nan 8.290 nan 0.000 0.528 94 E N 0.275 120.429 120.200 -0.078 0.000 2.299 94 E HA 0.392 4.741 4.350 -0.001 0.000 0.272 94 E C -0.001 176.581 176.600 -0.030 0.000 1.043 94 E CA -0.243 56.143 56.400 -0.023 0.000 0.895 94 E CB 0.384 30.059 29.700 -0.041 0.000 1.011 94 E HN 0.182 nan 8.360 nan 0.000 0.432 95 L N 6.388 127.618 121.223 0.012 0.000 2.352 95 L HA 0.451 4.790 4.340 -0.001 0.000 0.269 95 L C -2.052 174.763 176.870 -0.092 0.000 1.034 95 L CA -2.254 52.555 54.840 -0.052 0.000 0.806 95 L CB 0.751 42.789 42.059 -0.035 0.000 1.244 95 L HN 0.449 nan 8.230 nan 0.000 0.447 96 P HA -0.044 nan 4.420 nan 0.000 0.270 96 P C 0.979 178.155 177.300 -0.207 0.000 1.227 96 P CA -0.074 62.909 63.100 -0.194 0.000 0.788 96 P CB 0.525 32.100 31.700 -0.209 0.000 0.926 97 V N 1.975 121.863 119.914 -0.042 0.000 2.660 97 V HA -0.242 3.877 4.120 -0.001 0.000 0.257 97 V C 1.441 177.569 176.094 0.056 0.000 1.088 97 V CA 1.831 64.142 62.300 0.019 0.000 1.106 97 V CB -1.523 30.329 31.823 0.049 0.000 0.686 97 V HN 0.576 nan 8.190 nan 0.000 0.481 98 Y N -0.653 119.681 120.300 0.056 0.000 2.578 98 Y HA 0.347 4.896 4.550 -0.001 0.000 0.297 98 Y C 1.343 177.286 175.900 0.071 0.000 1.176 98 Y CA -0.181 57.951 58.100 0.053 0.000 1.315 98 Y CB -0.159 38.324 38.460 0.040 0.000 1.031 98 Y HN 0.043 nan 8.280 nan 0.000 0.524 99 R N 1.745 122.150 120.500 -0.159 0.000 2.782 99 R HA 0.218 4.557 4.340 -0.001 0.000 0.293 99 R C -2.168 174.146 176.300 0.023 0.000 1.333 99 R CA -2.034 54.032 56.100 -0.056 0.000 1.479 99 R CB 0.147 30.375 30.300 -0.120 0.000 1.306 99 R HN 0.212 nan 8.270 nan 0.000 0.654 100 P HA -0.279 nan 4.420 nan 0.000 0.218 100 P C 1.027 178.415 177.300 0.146 0.000 1.154 100 P CA 1.523 64.734 63.100 0.185 0.000 0.872 100 P CB 0.238 32.075 31.700 0.228 0.000 0.790 101 E N -0.187 119.945 120.200 -0.114 0.000 2.339 101 E HA -0.193 4.157 4.350 -0.001 0.000 0.201 101 E C 0.770 176.990 176.600 -0.634 0.000 1.015 101 E CA 1.234 57.355 56.400 -0.464 0.000 0.841 101 E CB -0.903 28.375 29.700 -0.704 0.000 0.754 101 E HN 0.337 nan 8.360 nan 0.000 0.508 102 F N 0.278 120.258 119.950 0.050 0.000 2.772 102 F HA 0.441 4.968 4.527 -0.000 0.000 0.316 102 F C 0.595 176.437 175.800 0.070 0.000 1.114 102 F CA -0.452 57.574 58.000 0.043 0.000 1.191 102 F CB 0.671 39.671 39.000 -0.000 0.000 1.065 102 F HN 0.002 nan 8.300 nan 0.000 0.534 103 A N 1.229 124.209 122.820 0.266 0.000 2.289 103 A HA 0.397 4.716 4.320 -0.001 0.000 0.298 103 A C 0.739 178.490 177.584 0.278 0.000 1.208 103 A CA -0.437 51.724 52.037 0.207 0.000 0.845 103 A CB -0.127 18.960 19.000 0.145 0.000 1.125 103 A HN 0.561 nan 8.150 nan 0.000 0.517 104 N N 1.103 119.879 118.700 0.127 0.000 2.273 104 N HA 0.036 4.775 4.740 -0.001 0.000 0.231 104 N C -0.857 174.619 175.510 -0.056 0.000 1.134 104 N CA -0.363 52.737 53.050 0.083 0.000 0.856 104 N CB 0.533 39.005 38.487 -0.024 0.000 1.068 104 N HN 0.505 nan 8.380 nan 0.000 0.510 105 D N 0.743 121.091 120.400 -0.086 0.000 2.367 105 D HA 0.202 4.842 4.640 -0.001 0.000 0.207 105 D C 0.626 176.791 176.300 -0.224 0.000 1.034 105 D CA 0.010 53.924 54.000 -0.144 0.000 0.861 105 D CB 0.928 41.667 40.800 -0.102 0.000 0.943 105 D HN 0.382 nan 8.370 nan 0.000 0.515 106 I N 1.823 122.205 120.570 -0.313 0.000 2.575 106 I HA -0.008 4.162 4.170 -0.001 0.000 0.285 106 I C 0.540 176.254 176.117 -0.671 0.000 1.085 106 I CA -0.375 60.585 61.300 -0.565 0.000 1.403 106 I CB 1.252 38.677 38.000 -0.958 0.000 1.409 106 I HN -0.252 nan 8.210 nan 0.000 0.557 107 I N 5.713 125.957 120.570 -0.543 0.000 2.311 107 I HA -0.009 4.161 4.170 -0.001 0.000 0.297 107 I C -0.288 175.551 176.117 -0.464 0.000 1.131 107 I CA -0.123 60.943 61.300 -0.391 0.000 1.289 107 I CB -0.578 37.260 38.000 -0.270 0.000 1.446 107 I HN 0.580 nan 8.210 nan 0.000 0.524 108 W N 5.702 126.973 121.300 -0.047 0.000 1.564 108 W HA 0.145 4.805 4.660 -0.000 0.000 0.480 108 W C 0.766 177.247 176.519 -0.064 0.000 0.699 108 W CA -0.588 56.754 57.345 -0.004 0.000 1.985 108 W CB 0.333 29.851 29.460 0.097 0.000 1.738 108 W HN 0.559 nan 8.180 nan 0.000 0.218 109 C N 0.733 119.960 119.300 -0.121 0.000 3.183 109 C HA 0.201 4.661 4.460 -0.001 0.000 0.285 109 C C 0.730 175.668 174.990 -0.086 0.000 1.313 109 C CA -0.721 58.240 59.018 -0.096 0.000 1.711 109 C CB -1.405 26.242 27.740 -0.155 0.000 2.135 109 C HN 0.221 nan 8.230 nan 0.000 0.651 110 F N 1.484 121.547 119.950 0.188 0.000 2.607 110 F HA 0.403 4.929 4.527 -0.001 0.000 0.374 110 F C 1.609 177.476 175.800 0.111 0.000 1.104 110 F CA 1.849 59.937 58.000 0.147 0.000 1.296 110 F CB -0.188 38.930 39.000 0.196 0.000 1.085 110 F HN 0.419 nan 8.300 nan 0.000 0.584 111 G N 0.961 109.913 108.800 0.253 0.000 2.225 111 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.254 111 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.254 111 G C 0.363 175.319 174.900 0.095 0.000 0.988 111 G CA -0.190 45.000 45.100 0.150 0.000 0.625 111 G HN 1.097 nan 8.290 nan 0.000 0.527 112 A N 0.262 123.132 122.820 0.083 0.000 2.466 112 A HA 0.577 4.897 4.320 -0.001 0.000 0.238 112 A C 0.547 178.151 177.584 0.033 0.000 1.074 112 A CA 0.612 52.675 52.037 0.044 0.000 0.774 112 A CB 0.197 19.212 19.000 0.025 0.000 1.015 112 A HN 0.580 nan 8.150 nan 0.000 0.498 113 E N 0.801 121.011 120.200 0.017 0.000 2.415 113 E HA 0.260 4.610 4.350 -0.001 0.000 0.262 113 E C -0.122 176.486 176.600 0.012 0.000 1.038 113 E CA 0.696 57.103 56.400 0.013 0.000 0.921 113 E CB 0.162 29.863 29.700 0.001 0.000 0.950 113 E HN 0.571 nan 8.360 nan 0.000 0.438 114 D N 1.787 122.196 120.400 0.016 0.000 3.059 114 D HA -0.201 4.438 4.640 -0.001 0.000 0.220 114 D C -0.680 175.633 176.300 0.021 0.000 1.169 114 D CA 1.243 55.253 54.000 0.016 0.000 0.902 114 D CB -1.042 39.765 40.800 0.011 0.000 1.116 114 D HN 0.683 nan 8.370 nan 0.000 0.417 115 D N -2.501 117.916 120.400 0.029 0.000 2.983 115 D HA -0.211 4.429 4.640 -0.001 0.000 0.225 115 D C 0.487 176.798 176.300 0.019 0.000 1.174 115 D CA 1.296 55.317 54.000 0.035 0.000 0.831 115 D CB -1.495 39.329 40.800 0.039 0.000 1.104 115 D HN 0.707 nan 8.370 nan 0.000 0.421 116 A N 0.126 122.953 122.820 0.011 0.000 2.566 116 A HA 0.187 4.506 4.320 -0.001 0.000 0.245 116 A C 1.338 178.910 177.584 -0.019 0.000 1.056 116 A CA 0.618 52.656 52.037 0.003 0.000 0.757 116 A CB 0.278 19.279 19.000 0.001 0.000 0.979 116 A HN 0.181 nan 8.150 nan 0.000 0.508 117 M N 2.040 121.625 119.600 -0.025 0.000 2.340 117 M HA 0.084 4.564 4.480 -0.001 0.000 0.345 117 M C 0.575 176.854 176.300 -0.036 0.000 1.008 117 M CA 0.335 55.593 55.300 -0.070 0.000 0.987 117 M CB -0.460 32.090 32.600 -0.084 0.000 1.598 117 M HN 0.808 nan 8.290 nan 0.000 0.569 118 T N -1.350 113.211 114.554 0.012 0.000 2.882 118 T HA 0.415 4.764 4.350 -0.001 0.000 0.287 118 T C -0.625 174.134 174.700 0.100 0.000 0.992 118 T CA -0.480 61.653 62.100 0.054 0.000 1.076 118 T CB 1.649 70.553 68.868 0.060 0.000 0.961 118 T HN 0.162 nan 8.240 nan 0.000 0.490 119 Y N 2.101 122.411 120.300 0.017 0.000 2.335 119 Y HA 0.332 4.881 4.550 -0.002 0.000 0.331 119 Y C 0.933 176.901 175.900 0.114 0.000 1.094 119 Y CA -0.263 57.860 58.100 0.037 0.000 1.253 119 Y CB 0.907 39.362 38.460 -0.008 0.000 1.203 119 Y HN 1.003 nan 8.280 nan 0.000 0.508 120 H N 3.752 122.323 119.070 -0.831 0.000 2.326 120 H HA 0.303 4.859 4.556 -0.000 0.000 0.272 120 H C -0.362 174.455 175.328 -0.853 0.000 0.949 120 H CA 0.842 56.547 56.048 -0.571 0.000 1.175 120 H CB 0.465 30.079 29.762 -0.248 0.000 1.462 120 H HN 0.723 nan 8.280 nan 0.000 0.514 121 C N -1.341 117.350 119.300 -1.015 0.000 3.259 121 C HA 0.737 5.196 4.460 -0.001 0.000 0.344 121 C C -0.941 173.951 174.990 -0.164 0.000 1.401 121 C CA -0.611 58.059 59.018 -0.581 0.000 1.219 121 C CB 1.386 28.911 27.740 -0.358 0.000 1.521 121 C HN 0.418 nan 8.230 nan 0.000 0.455 122 T N 1.734 116.345 114.554 0.094 0.000 2.876 122 T HA 0.691 5.040 4.350 -0.001 0.000 0.289 122 T C -0.112 174.681 174.700 0.155 0.000 1.014 122 T CA -0.328 61.893 62.100 0.201 0.000 0.986 122 T CB 1.264 70.314 68.868 0.304 0.000 1.021 122 T HN 0.988 nan 8.240 nan 0.000 0.458 123 I N -0.853 119.811 120.570 0.156 0.000 2.793 123 I HA 0.759 4.928 4.170 -0.001 0.000 0.313 123 I C -0.193 176.012 176.117 0.147 0.000 0.998 123 I CA -0.732 60.642 61.300 0.124 0.000 1.140 123 I CB 1.754 39.790 38.000 0.059 0.000 1.327 123 I HN 0.430 nan 8.210 nan 0.000 0.491 124 S N 3.644 119.402 115.700 0.097 0.000 2.139 124 S HA 0.367 4.836 4.470 -0.001 0.000 0.183 124 S C -2.425 172.077 174.600 -0.164 0.000 1.473 124 S CA -0.915 57.263 58.200 -0.037 0.000 1.263 124 S CB -0.088 63.190 63.200 0.130 0.000 1.170 124 S HN 0.578 nan 8.310 nan 0.000 0.430 125 P HA 0.367 nan 4.420 nan 0.000 0.282 125 P C -0.528 176.674 177.300 -0.164 0.000 1.249 125 P CA -0.454 62.566 63.100 -0.132 0.000 0.806 125 P CB 1.019 32.669 31.700 -0.083 0.000 0.984 126 I N 2.669 123.169 120.570 -0.116 0.000 2.365 126 I HA 0.072 4.242 4.170 -0.001 0.000 0.291 126 I C 1.492 177.602 176.117 -0.011 0.000 1.004 126 I CA -0.434 60.833 61.300 -0.056 0.000 1.311 126 I CB 1.572 39.557 38.000 -0.024 0.000 1.401 126 I HN 0.189 nan 8.210 nan 0.000 0.491 127 V N 2.156 122.075 119.914 0.009 0.000 3.380 127 V HA 0.708 4.828 4.120 -0.001 0.000 0.307 127 V C 0.439 176.560 176.094 0.045 0.000 1.434 127 V CA 0.222 62.528 62.300 0.010 0.000 1.075 127 V CB -0.234 31.574 31.823 -0.025 0.000 0.954 127 V HN 0.957 nan 8.190 nan 0.000 0.444 128 G N -0.230 108.631 108.800 0.102 0.000 2.336 128 G HA2 0.249 4.209 3.960 -0.001 0.000 0.300 128 G HA3 0.249 4.209 3.960 -0.001 0.000 0.300 128 G C -1.529 173.452 174.900 0.135 0.000 1.375 128 G CA -0.968 44.195 45.100 0.105 0.000 0.885 128 G HN 0.175 nan 8.290 nan 0.000 0.599 129 K N -0.282 120.142 120.400 0.039 0.000 2.118 129 K HA 0.744 5.064 4.320 -0.001 0.000 0.264 129 K C 0.493 177.059 176.600 -0.057 0.000 1.000 129 K CA 0.212 56.434 56.287 -0.108 0.000 0.929 129 K CB 1.619 34.015 32.500 -0.174 0.000 1.021 129 K HN 0.867 nan 8.250 nan 0.000 0.463 130 A N 1.225 123.996 122.820 -0.081 0.000 2.793 130 A HA 0.627 4.947 4.320 -0.001 0.000 0.236 130 A C -0.537 177.028 177.584 -0.031 0.000 1.242 130 A CA -0.537 51.491 52.037 -0.015 0.000 0.885 130 A CB 0.899 19.923 19.000 0.040 0.000 1.436 130 A HN 0.634 nan 8.150 nan 0.000 0.483 131 S N 0.000 115.698 115.700 -0.004 0.000 2.498 131 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 131 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 131 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 131 S HN 0.000 nan 8.310 nan 0.000 0.517