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 1tzh_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFDIY DDDIHWVRQA PGKGLEWVAY DATA SEQUENCE IPSYGYTDYA DSVKGRFTIS ADTSKNTAYL QLRAEDTAVY YcSRSSDASM DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPSSXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.634 176.600 0.057 0.000 1.382 1 E CA 0.000 56.434 56.400 0.057 0.000 0.976 1 E CB 0.000 29.746 29.700 0.076 0.000 0.812 2 V N 1.911 121.846 119.914 0.035 0.000 2.585 2 V HA 0.135 4.255 4.120 0.000 0.000 0.296 2 V C -0.036 176.121 176.094 0.106 0.000 1.035 2 V CA 0.312 62.618 62.300 0.010 0.000 1.084 2 V CB 0.757 32.313 31.823 -0.444 0.000 0.953 2 V HN 0.517 nan 8.190 nan 0.000 0.483 3 Q N 4.375 124.255 119.800 0.134 0.000 2.347 3 Q HA 0.594 4.934 4.340 0.000 0.000 0.271 3 Q C -1.404 174.677 176.000 0.136 0.000 1.064 3 Q CA -0.572 55.306 55.803 0.124 0.000 0.800 3 Q CB 2.736 31.519 28.738 0.075 0.000 1.304 3 Q HN 0.641 nan 8.270 nan 0.000 0.438 4 L N 2.392 123.693 121.223 0.130 0.000 2.372 4 L HA 0.559 4.899 4.340 0.000 0.000 0.273 4 L C -0.709 176.200 176.870 0.065 0.000 0.989 4 L CA -0.859 54.033 54.840 0.088 0.000 0.841 4 L CB 1.936 44.048 42.059 0.087 0.000 1.225 4 L HN 0.201 nan 8.230 nan 0.000 0.414 5 V N 2.507 122.439 119.914 0.030 0.000 2.378 5 V HA 0.315 4.435 4.120 0.000 0.000 0.288 5 V C -0.118 175.998 176.094 0.037 0.000 1.016 5 V CA -0.738 61.586 62.300 0.041 0.000 0.840 5 V CB 1.701 33.541 31.823 0.030 0.000 0.994 5 V HN 0.660 nan 8.190 nan 0.000 0.431 6 E N 2.795 123.037 120.200 0.071 0.000 2.349 6 E HA 0.723 5.073 4.350 0.000 0.000 0.265 6 E C 0.061 176.718 176.600 0.096 0.000 1.064 6 E CA -0.195 56.279 56.400 0.123 0.000 0.886 6 E CB 1.394 31.211 29.700 0.195 0.000 1.036 6 E HN 0.874 nan 8.360 nan 0.000 0.413 7 S N -0.587 115.176 115.700 0.104 0.000 2.672 7 S HA 0.707 5.177 4.470 0.000 0.000 0.271 7 S C 0.507 175.129 174.600 0.037 0.000 1.171 7 S CA -0.577 57.658 58.200 0.058 0.000 0.817 7 S CB 1.333 64.557 63.200 0.040 0.000 1.150 7 S HN 1.037 nan 8.310 nan 0.000 0.478 8 G N -0.635 108.168 108.800 0.006 0.000 2.159 8 G HA2 0.085 4.046 3.960 0.000 0.000 0.227 8 G HA3 0.085 4.046 3.960 0.000 0.000 0.227 8 G C 0.612 175.475 174.900 -0.063 0.000 0.986 8 G CA 0.121 45.207 45.100 -0.023 0.000 0.651 8 G HN 1.518 nan 8.290 nan 0.000 0.523 9 G N -0.633 108.134 108.800 -0.055 0.000 2.606 9 G HA2 0.770 4.730 3.960 0.000 0.000 0.252 9 G HA3 0.770 4.730 3.960 0.000 0.000 0.252 9 G C 0.702 175.567 174.900 -0.059 0.000 1.206 9 G CA 1.026 46.081 45.100 -0.075 0.000 0.861 9 G HN 1.714 nan 8.290 nan 0.000 0.561 10 G N -0.957 107.808 108.800 -0.059 0.000 2.441 10 G HA2 0.341 4.301 3.960 0.000 0.000 0.222 10 G HA3 0.341 4.301 3.960 0.000 0.000 0.222 10 G C -1.301 173.581 174.900 -0.029 0.000 1.254 10 G CA -0.925 44.147 45.100 -0.047 0.000 0.959 10 G HN 0.731 nan 8.290 nan 0.000 0.474 11 L N 0.508 121.727 121.223 -0.006 0.000 2.397 11 L HA 0.627 4.967 4.340 0.000 0.000 0.271 11 L C 0.257 177.152 176.870 0.042 0.000 1.148 11 L CA -0.101 54.770 54.840 0.051 0.000 0.825 11 L CB 1.462 43.581 42.059 0.100 0.000 1.117 11 L HN 0.473 nan 8.230 nan 0.000 0.456 12 V N 1.789 121.744 119.914 0.068 0.000 2.925 12 V HA 0.489 4.609 4.120 0.000 0.000 0.311 12 V C -0.592 175.548 176.094 0.077 0.000 1.104 12 V CA -0.970 61.358 62.300 0.046 0.000 0.954 12 V CB 1.776 33.608 31.823 0.016 0.000 1.022 12 V HN 0.809 nan 8.190 nan 0.000 0.427 13 Q N 2.211 122.044 119.800 0.055 0.000 2.257 13 Q HA 0.650 4.990 4.340 0.000 0.000 0.262 13 Q C -2.851 173.172 176.000 0.038 0.000 0.997 13 Q CA -2.190 53.644 55.803 0.051 0.000 0.873 13 Q CB 1.663 30.423 28.738 0.036 0.000 1.312 13 Q HN 0.425 nan 8.270 nan 0.000 0.450 14 P HA -0.058 nan 4.420 nan 0.000 0.263 14 P C 0.418 177.732 177.300 0.024 0.000 1.168 14 P CA 1.919 65.038 63.100 0.032 0.000 0.759 14 P CB 0.165 31.878 31.700 0.022 0.000 0.782 15 G N 1.699 110.515 108.800 0.028 0.000 2.160 15 G HA2 -0.107 3.853 3.960 0.000 0.000 0.251 15 G HA3 -0.107 3.853 3.960 0.000 0.000 0.251 15 G C 0.499 175.408 174.900 0.015 0.000 1.008 15 G CA -0.154 44.958 45.100 0.021 0.000 0.724 15 G HN 0.908 nan 8.290 nan 0.000 0.514 16 G N -1.197 107.613 108.800 0.017 0.000 2.667 16 G HA2 0.802 4.762 3.960 0.000 0.000 0.310 16 G HA3 0.802 4.762 3.960 0.000 0.000 0.310 16 G C -0.220 174.676 174.900 -0.007 0.000 1.259 16 G CA 0.341 45.443 45.100 0.004 0.000 1.019 16 G HN 0.902 nan 8.290 nan 0.000 0.496 17 S N -1.238 114.446 115.700 -0.026 0.000 2.607 17 S HA 0.792 5.262 4.470 0.000 0.000 0.303 17 S C -1.307 173.245 174.600 -0.080 0.000 1.086 17 S CA -0.559 57.609 58.200 -0.054 0.000 0.995 17 S CB 1.903 65.072 63.200 -0.052 0.000 1.084 17 S HN 0.775 nan 8.310 nan 0.000 0.507 18 L N 1.507 122.653 121.223 -0.128 0.000 2.705 18 L HA 0.446 4.786 4.340 0.000 0.000 0.260 18 L C -1.081 175.658 176.870 -0.219 0.000 0.921 18 L CA -0.208 54.539 54.840 -0.155 0.000 0.948 18 L CB 1.690 43.649 42.059 -0.166 0.000 1.427 18 L HN 0.762 nan 8.230 nan 0.000 0.432 19 R N 3.402 123.799 120.500 -0.171 0.000 2.368 19 R HA 0.751 5.091 4.340 0.000 0.000 0.302 19 R C -1.416 174.784 176.300 -0.167 0.000 1.002 19 R CA -0.776 55.222 56.100 -0.170 0.000 0.929 19 R CB 1.093 31.337 30.300 -0.093 0.000 1.073 19 R HN 0.567 nan 8.270 nan 0.000 0.464 20 L N 1.990 123.068 121.223 -0.243 0.000 2.307 20 L HA 0.408 4.748 4.340 0.000 0.000 0.284 20 L C -0.347 176.540 176.870 0.029 0.000 1.023 20 L CA 0.112 54.818 54.840 -0.224 0.000 0.810 20 L CB 1.897 43.569 42.059 -0.645 0.000 1.231 20 L HN 0.601 nan 8.230 nan 0.000 0.423 21 S N 1.337 117.125 115.700 0.147 0.000 2.593 21 S HA 0.592 5.062 4.470 0.000 0.000 0.297 21 S C -0.958 173.761 174.600 0.198 0.000 1.112 21 S CA -0.497 57.769 58.200 0.110 0.000 1.043 21 S CB 1.525 64.767 63.200 0.069 0.000 1.054 21 S HN 0.714 nan 8.310 nan 0.000 0.516 22 c N 3.320 121.924 118.600 0.007 0.000 2.789 22 c HA 0.744 5.314 4.570 0.000 0.000 0.324 22 c C 0.008 174.019 174.090 -0.132 0.000 1.042 22 c CA -0.619 55.678 56.329 -0.054 0.000 1.396 22 c CB -1.260 41.128 42.510 -0.203 0.000 1.870 22 c HN 0.924 nan 8.230 nan 0.000 0.470 23 A N 4.513 127.280 122.820 -0.088 0.000 2.302 23 A HA 0.735 5.055 4.320 0.000 0.000 0.295 23 A C 0.363 177.889 177.584 -0.096 0.000 1.235 23 A CA 0.240 52.218 52.037 -0.098 0.000 0.876 23 A CB 0.341 19.306 19.000 -0.059 0.000 1.133 23 A HN 1.727 nan 8.150 nan 0.000 0.533 24 A N 3.050 125.770 122.820 -0.167 0.000 2.304 24 A HA 0.763 5.083 4.320 0.000 0.000 0.323 24 A C 0.285 177.679 177.584 -0.317 0.000 1.195 24 A CA 0.001 51.885 52.037 -0.255 0.000 0.826 24 A CB 0.640 19.339 19.000 -0.501 0.000 1.184 24 A HN 1.654 nan 8.150 nan 0.000 0.496 25 S N 0.644 116.216 115.700 -0.212 0.000 2.599 25 S HA 0.804 5.275 4.470 0.000 0.000 0.287 25 S C 0.574 175.136 174.600 -0.062 0.000 1.105 25 S CA -0.089 58.011 58.200 -0.166 0.000 0.899 25 S CB 1.495 64.653 63.200 -0.072 0.000 1.100 25 S HN 2.521 nan 8.310 nan 0.000 0.482 26 G N 0.084 108.860 108.800 -0.040 0.000 2.195 26 G HA2 -0.099 3.862 3.960 0.000 0.000 0.246 26 G HA3 -0.099 3.862 3.960 0.000 0.000 0.246 26 G C -0.206 174.783 174.900 0.150 0.000 0.984 26 G CA 0.479 45.613 45.100 0.058 0.000 0.633 26 G HN 1.943 nan 8.290 nan 0.000 0.525 27 F N -1.497 118.404 119.950 -0.082 0.000 2.773 27 F HA 0.725 5.252 4.527 0.000 0.000 0.314 27 F C -1.543 174.234 175.800 -0.038 0.000 1.160 27 F CA -1.694 56.263 58.000 -0.071 0.000 0.920 27 F CB 0.874 39.804 39.000 -0.117 0.000 1.323 27 F HN -0.062 nan 8.300 nan 0.000 0.457 28 D N 2.206 122.630 120.400 0.039 0.000 2.396 28 D HA 0.317 4.957 4.640 0.000 0.000 0.225 28 D C 1.258 177.605 176.300 0.079 0.000 1.121 28 D CA -0.379 53.611 54.000 -0.017 0.000 0.853 28 D CB 0.995 41.844 40.800 0.082 0.000 1.043 28 D HN 0.685 nan 8.370 nan 0.000 0.500 29 I N 2.141 122.664 120.570 -0.078 0.000 2.454 29 I HA -0.181 3.990 4.170 0.000 0.000 0.254 29 I C 1.964 178.182 176.117 0.168 0.000 1.156 29 I CA 0.739 62.099 61.300 0.100 0.000 1.433 29 I CB -0.542 37.460 38.000 0.003 0.000 1.082 29 I HN 0.314 nan 8.210 nan 0.000 0.432 30 Y N 2.530 122.848 120.300 0.030 0.000 2.224 30 Y HA -0.221 4.329 4.550 0.000 0.000 0.289 30 Y C 1.636 177.569 175.900 0.056 0.000 1.146 30 Y CA 1.753 59.872 58.100 0.031 0.000 1.182 30 Y CB -0.226 38.236 38.460 0.002 0.000 0.983 30 Y HN 0.215 nan 8.280 nan 0.000 0.524 31 D N 0.325 120.759 120.400 0.057 0.000 2.325 31 D HA 0.024 4.664 4.640 0.000 0.000 0.225 31 D C -0.130 176.217 176.300 0.079 0.000 1.096 31 D CA 0.378 54.373 54.000 -0.008 0.000 0.844 31 D CB 0.044 40.893 40.800 0.083 0.000 0.925 31 D HN 0.460 nan 8.370 nan 0.000 0.513 32 D N 0.322 120.795 120.400 0.121 0.000 2.525 32 D HA 0.170 4.810 4.640 0.000 0.000 0.249 32 D C -0.890 175.507 176.300 0.163 0.000 1.072 32 D CA -0.421 53.672 54.000 0.155 0.000 1.067 32 D CB 2.008 42.956 40.800 0.246 0.000 1.282 32 D HN -0.215 nan 8.370 nan 0.000 0.587 33 D N 1.572 122.076 120.400 0.174 0.000 2.460 33 D HA 0.292 4.932 4.640 0.000 0.000 0.232 33 D C -0.310 176.125 176.300 0.226 0.000 1.079 33 D CA -0.354 53.813 54.000 0.279 0.000 0.864 33 D CB 1.219 42.211 40.800 0.321 0.000 1.048 33 D HN 0.139 nan 8.370 nan 0.000 0.523 34 I N 2.473 123.126 120.570 0.138 0.000 2.392 34 I HA 0.211 4.381 4.170 0.000 0.000 0.295 34 I C 0.538 176.632 176.117 -0.038 0.000 0.985 34 I CA -0.544 60.788 61.300 0.054 0.000 1.221 34 I CB 0.930 38.934 38.000 0.008 0.000 1.366 34 I HN 0.230 nan 8.210 nan 0.000 0.467 35 H N 3.459 122.489 119.070 -0.067 0.000 2.797 35 H HA 0.357 4.913 4.556 0.000 0.000 0.372 35 H C -1.510 173.666 175.328 -0.253 0.000 1.168 35 H CA -0.589 55.443 56.048 -0.028 0.000 1.163 35 H CB 1.800 31.585 29.762 0.039 0.000 1.778 35 H HN 0.493 nan 8.280 nan 0.000 0.551 36 W N 1.353 122.676 121.300 0.038 0.000 2.475 36 W HA 0.443 5.103 4.660 0.000 0.000 0.320 36 W C -0.802 175.733 176.519 0.027 0.000 1.022 36 W CA -0.496 56.883 57.345 0.056 0.000 1.240 36 W CB 1.558 31.056 29.460 0.063 0.000 1.328 36 W HN 0.128 nan 8.180 nan 0.000 0.439 37 V N 5.183 125.309 119.914 0.354 0.000 2.459 37 V HA 0.565 4.685 4.120 0.000 0.000 0.295 37 V C 0.286 176.611 176.094 0.385 0.000 1.029 37 V CA -1.066 61.447 62.300 0.355 0.000 0.874 37 V CB 1.233 33.332 31.823 0.460 0.000 0.985 37 V HN 0.588 nan 8.190 nan 0.000 0.438 38 R N 3.946 124.550 120.500 0.174 0.000 2.875 38 R HA 0.826 5.166 4.340 0.000 0.000 0.251 38 R C -0.973 175.359 176.300 0.053 0.000 1.123 38 R CA -0.891 55.176 56.100 -0.056 0.000 1.064 38 R CB 2.006 31.932 30.300 -0.623 0.000 1.205 38 R HN 0.646 nan 8.270 nan 0.000 0.503 39 Q N 1.018 120.812 119.800 -0.010 0.000 2.418 39 Q HA 0.392 4.732 4.340 0.000 0.000 0.240 39 Q C -1.829 174.192 176.000 0.036 0.000 0.859 39 Q CA -0.444 55.402 55.803 0.071 0.000 0.916 39 Q CB 2.066 30.916 28.738 0.186 0.000 1.448 39 Q HN 0.873 nan 8.270 nan 0.000 0.439 40 A N 4.508 127.353 122.820 0.042 0.000 2.351 40 A HA 0.633 4.953 4.320 0.000 0.000 0.257 40 A C -2.356 175.271 177.584 0.072 0.000 1.087 40 A CA -1.171 50.902 52.037 0.060 0.000 0.798 40 A CB -0.039 19.001 19.000 0.067 0.000 1.033 40 A HN 0.569 nan 8.150 nan 0.000 0.488 41 P HA 0.252 nan 4.420 nan 0.000 0.263 41 P C 0.925 178.273 177.300 0.080 0.000 1.195 41 P CA 1.869 65.020 63.100 0.084 0.000 0.762 41 P CB 0.546 32.308 31.700 0.104 0.000 0.799 42 G N 2.001 110.842 108.800 0.070 0.000 2.179 42 G HA2 -0.239 3.721 3.960 0.000 0.000 0.260 42 G HA3 -0.239 3.721 3.960 0.000 0.000 0.260 42 G C 0.138 175.070 174.900 0.053 0.000 0.977 42 G CA 0.008 45.144 45.100 0.061 0.000 0.641 42 G HN 0.540 nan 8.290 nan 0.000 0.533 43 K N -0.244 120.190 120.400 0.056 0.000 2.346 43 K HA 0.651 4.971 4.320 0.000 0.000 0.238 43 K C 0.674 177.306 176.600 0.052 0.000 1.039 43 K CA -0.457 55.861 56.287 0.052 0.000 0.861 43 K CB 1.594 34.128 32.500 0.056 0.000 1.278 43 K HN 0.252 nan 8.250 nan 0.000 0.460 44 G N 0.424 109.254 108.800 0.050 0.000 2.528 44 G HA2 0.384 4.344 3.960 0.000 0.000 0.289 44 G HA3 0.384 4.344 3.960 0.000 0.000 0.289 44 G C -0.261 174.681 174.900 0.071 0.000 1.192 44 G CA -0.827 44.303 45.100 0.050 0.000 0.921 44 G HN 0.356 nan 8.290 nan 0.000 0.512 45 L N 0.359 121.628 121.223 0.077 0.000 2.513 45 L HA 0.190 4.530 4.340 0.000 0.000 0.272 45 L C 0.685 177.641 176.870 0.144 0.000 1.187 45 L CA 0.304 55.216 54.840 0.120 0.000 0.895 45 L CB 0.530 42.656 42.059 0.112 0.000 1.147 45 L HN 0.531 nan 8.230 nan 0.000 0.483 46 E N 3.182 123.481 120.200 0.165 0.000 2.176 46 E HA 0.124 4.474 4.350 0.000 0.000 0.267 46 E C -1.272 175.492 176.600 0.272 0.000 0.893 46 E CA -0.887 55.630 56.400 0.195 0.000 0.761 46 E CB 1.118 30.899 29.700 0.135 0.000 1.133 46 E HN 0.477 nan 8.360 nan 0.000 0.409 47 W N 5.706 127.086 121.300 0.134 0.000 2.216 47 W HA 0.167 4.827 4.660 0.000 0.000 0.326 47 W C 0.397 177.031 176.519 0.191 0.000 1.319 47 W CA 0.110 57.555 57.345 0.166 0.000 1.213 47 W CB 1.105 30.641 29.460 0.128 0.000 1.171 47 W HN 0.373 nan 8.180 nan 0.000 0.557 48 V N 3.908 123.549 119.914 -0.455 0.000 3.473 48 V HA 0.678 4.798 4.120 0.000 0.000 0.253 48 V C 0.254 175.911 176.094 -0.728 0.000 1.340 48 V CA 0.767 62.849 62.300 -0.364 0.000 1.103 48 V CB -0.233 31.632 31.823 0.070 0.000 0.881 48 V HN 1.029 nan 8.190 nan 0.000 0.451 49 A N -0.503 121.678 122.820 -1.065 0.000 2.540 49 A HA 0.758 5.078 4.320 0.000 0.000 0.291 49 A C -2.059 175.308 177.584 -0.363 0.000 1.083 49 A CA -0.062 51.505 52.037 -0.784 0.000 0.650 49 A CB 1.135 19.902 19.000 -0.387 0.000 1.292 49 A HN 1.355 nan 8.150 nan 0.000 0.435 50 Y N -0.009 120.061 120.300 -0.384 0.000 2.436 50 Y HA 0.725 5.275 4.550 0.000 0.000 0.327 50 Y C -1.189 174.531 175.900 -0.299 0.000 1.138 50 Y CA -0.800 57.117 58.100 -0.305 0.000 1.042 50 Y CB 0.957 39.415 38.460 -0.005 0.000 1.302 50 Y HN 1.096 nan 8.280 nan 0.000 0.439 51 I N 5.849 126.061 120.570 -0.596 0.000 3.722 51 I HA 0.707 4.877 4.170 0.000 0.000 0.285 51 I C -2.559 173.218 176.117 -0.567 0.000 1.140 51 I CA -2.442 58.470 61.300 -0.647 0.000 1.178 51 I CB 3.044 40.894 38.000 -0.251 0.000 1.359 51 I HN 0.481 nan 8.210 nan 0.000 0.456 52 P HA 0.135 nan 4.420 nan 0.000 0.527 52 P C 0.557 177.772 177.300 -0.142 0.000 1.043 52 P CA 0.428 63.511 63.100 -0.029 0.000 2.417 52 P CB 0.586 32.312 31.700 0.044 0.000 1.176 53 S N -1.493 113.928 115.700 -0.465 0.000 2.453 53 S HA -0.059 4.411 4.470 0.000 0.000 0.231 53 S C 1.405 175.731 174.600 -0.457 0.000 1.005 53 S CA 0.894 58.592 58.200 -0.836 0.000 0.949 53 S CB -1.310 61.081 63.200 -1.347 0.000 0.774 53 S HN 0.043 nan 8.310 nan 0.000 0.510 54 Y N 1.897 122.113 120.300 -0.140 0.000 2.500 54 Y HA 0.372 4.922 4.550 0.000 0.000 0.270 54 Y C 1.875 177.788 175.900 0.022 0.000 1.134 54 Y CA -0.169 57.907 58.100 -0.040 0.000 1.293 54 Y CB -0.382 38.067 38.460 -0.019 0.000 1.063 54 Y HN 0.389 nan 8.280 nan 0.000 0.534 55 G N 0.444 109.323 108.800 0.132 0.000 2.273 55 G HA2 -0.360 3.600 3.960 0.000 0.000 0.280 55 G HA3 -0.360 3.600 3.960 0.000 0.000 0.280 55 G C -0.534 174.465 174.900 0.165 0.000 1.047 55 G CA 0.316 45.486 45.100 0.117 0.000 0.869 55 G HN 0.426 nan 8.290 nan 0.000 0.502 56 Y N 1.175 121.470 120.300 -0.009 0.000 2.350 56 Y HA 0.641 5.191 4.550 0.000 0.000 0.338 56 Y C 0.314 176.101 175.900 -0.188 0.000 0.961 56 Y CA -0.460 57.607 58.100 -0.056 0.000 1.100 56 Y CB 1.771 40.199 38.460 -0.054 0.000 1.179 56 Y HN 0.522 nan 8.280 nan 0.000 0.454 57 T N 2.253 116.389 114.554 -0.696 0.000 2.863 57 T HA 0.595 4.946 4.350 0.000 0.000 0.285 57 T C -1.334 172.900 174.700 -0.778 0.000 1.009 57 T CA -0.711 60.968 62.100 -0.702 0.000 0.989 57 T CB 2.099 70.786 68.868 -0.303 0.000 1.004 57 T HN 0.608 nan 8.240 nan 0.000 0.455 58 D N 0.072 120.134 120.400 -0.563 0.000 2.547 58 D HA 0.651 5.291 4.640 0.000 0.000 0.231 58 D C -1.626 174.611 176.300 -0.104 0.000 1.099 58 D CA -0.404 53.549 54.000 -0.079 0.000 0.901 58 D CB 1.540 42.495 40.800 0.258 0.000 1.478 58 D HN 0.610 nan 8.370 nan 0.000 0.471 59 Y N -0.087 120.343 120.300 0.217 0.000 2.609 59 Y HA 0.662 5.212 4.550 0.000 0.000 0.342 59 Y C 0.217 176.273 175.900 0.258 0.000 1.058 59 Y CA -1.308 56.826 58.100 0.057 0.000 1.055 59 Y CB 1.669 40.133 38.460 0.006 0.000 1.292 59 Y HN 0.426 nan 8.280 nan 0.000 0.476 60 A N 0.576 123.560 122.820 0.274 0.000 2.351 60 A HA 0.235 4.555 4.320 0.000 0.000 0.257 60 A C 0.511 178.211 177.584 0.194 0.000 1.087 60 A CA -0.295 51.961 52.037 0.366 0.000 0.798 60 A CB 0.098 19.264 19.000 0.276 0.000 1.033 60 A HN 0.852 nan 8.150 nan 0.000 0.488 61 D N 0.992 121.489 120.400 0.161 0.000 2.219 61 D HA -0.128 4.512 4.640 0.000 0.000 0.205 61 D C 2.102 178.405 176.300 0.004 0.000 0.970 61 D CA 1.819 55.864 54.000 0.075 0.000 0.851 61 D CB -0.216 40.628 40.800 0.073 0.000 0.943 61 D HN 0.652 nan 8.370 nan 0.000 0.488 62 S N 0.099 115.801 115.700 0.004 0.000 2.547 62 S HA -0.062 4.408 4.470 0.000 0.000 0.235 62 S C 1.780 176.264 174.600 -0.193 0.000 0.980 62 S CA 0.849 59.014 58.200 -0.058 0.000 0.941 62 S CB -0.113 63.077 63.200 -0.017 0.000 0.763 62 S HN 0.252 nan 8.310 nan 0.000 0.532 63 V N -3.457 116.301 119.914 -0.259 0.000 3.485 63 V HA 0.412 4.532 4.120 0.000 0.000 0.280 63 V C 0.230 176.074 176.094 -0.417 0.000 1.495 63 V CA -0.687 61.260 62.300 -0.588 0.000 1.018 63 V CB -0.482 30.712 31.823 -1.048 0.000 0.818 63 V HN 0.149 nan 8.190 nan 0.000 0.436 64 K N 1.565 121.821 120.400 -0.241 0.000 2.559 64 K HA 0.294 4.614 4.320 0.000 0.000 0.279 64 K C 1.401 177.861 176.600 -0.233 0.000 0.967 64 K CA 1.445 57.566 56.287 -0.277 0.000 1.000 64 K CB 0.065 32.474 32.500 -0.151 0.000 0.890 64 K HN 0.786 nan 8.250 nan 0.000 0.501 65 G N 2.009 110.664 108.800 -0.242 0.000 2.320 65 G HA2 -0.344 3.616 3.960 0.000 0.000 0.242 65 G HA3 -0.344 3.616 3.960 0.000 0.000 0.242 65 G C 0.942 175.783 174.900 -0.097 0.000 1.033 65 G CA 0.527 45.540 45.100 -0.145 0.000 0.620 65 G HN 0.678 nan 8.290 nan 0.000 0.517 66 R N -1.203 119.246 120.500 -0.085 0.000 2.194 66 R HA 0.395 4.736 4.340 0.000 0.000 0.194 66 R C 0.532 176.992 176.300 0.267 0.000 0.985 66 R CA 0.251 56.387 56.100 0.059 0.000 1.104 66 R CB 0.230 30.552 30.300 0.038 0.000 1.092 66 R HN 0.271 nan 8.270 nan 0.000 0.555 67 F N 1.246 121.128 119.950 -0.114 0.000 2.403 67 F HA 0.418 4.945 4.527 0.000 0.000 0.326 67 F C 0.288 176.070 175.800 -0.030 0.000 1.081 67 F CA -1.010 56.958 58.000 -0.053 0.000 1.041 67 F CB 1.720 40.741 39.000 0.035 0.000 1.234 67 F HN -0.279 nan 8.300 nan 0.000 0.503 68 T N 3.157 117.856 114.554 0.241 0.000 3.313 68 T HA 0.298 4.648 4.350 0.000 0.000 0.333 68 T C -0.436 174.381 174.700 0.195 0.000 0.904 68 T CA -0.357 61.895 62.100 0.253 0.000 1.079 68 T CB 0.621 69.544 68.868 0.093 0.000 1.017 68 T HN 0.463 nan 8.240 nan 0.000 0.471 69 I N 4.074 124.785 120.570 0.236 0.000 2.634 69 I HA 0.479 4.649 4.170 0.000 0.000 0.284 69 I C 0.414 176.598 176.117 0.111 0.000 1.124 69 I CA 0.780 62.136 61.300 0.092 0.000 1.417 69 I CB 0.421 38.397 38.000 -0.040 0.000 1.396 69 I HN 0.746 nan 8.210 nan 0.000 0.571 70 S N 5.697 121.495 115.700 0.164 0.000 2.688 70 S HA 0.933 5.404 4.470 0.000 0.000 0.275 70 S C -1.053 173.688 174.600 0.235 0.000 1.175 70 S CA -0.548 57.752 58.200 0.167 0.000 0.818 70 S CB 1.692 64.981 63.200 0.148 0.000 1.157 70 S HN 0.974 nan 8.310 nan 0.000 0.482 71 A N 0.362 123.312 122.820 0.215 0.000 2.520 71 A HA 0.705 5.025 4.320 0.000 0.000 0.298 71 A C -1.908 175.810 177.584 0.222 0.000 1.051 71 A CA -0.491 51.677 52.037 0.219 0.000 0.690 71 A CB 1.667 20.745 19.000 0.129 0.000 1.281 71 A HN 0.785 nan 8.150 nan 0.000 0.402 72 D N 2.071 122.625 120.400 0.257 0.000 2.427 72 D HA 0.324 4.964 4.640 0.000 0.000 0.226 72 D C 0.900 177.260 176.300 0.100 0.000 1.076 72 D CA 0.038 54.150 54.000 0.187 0.000 0.849 72 D CB 1.496 42.453 40.800 0.261 0.000 1.052 72 D HN 0.405 nan 8.370 nan 0.000 0.515 73 T N 1.504 116.099 114.554 0.069 0.000 2.720 73 T HA -0.188 4.162 4.350 0.000 0.000 0.268 73 T C 1.912 176.600 174.700 -0.019 0.000 1.037 73 T CA 1.962 64.074 62.100 0.020 0.000 1.144 73 T CB -0.014 68.821 68.868 -0.054 0.000 0.864 73 T HN 0.551 nan 8.240 nan 0.000 0.444 74 S N 0.713 116.405 115.700 -0.015 0.000 2.442 74 S HA -0.015 4.455 4.470 0.000 0.000 0.236 74 S C 1.582 176.176 174.600 -0.011 0.000 1.007 74 S CA 0.886 59.073 58.200 -0.022 0.000 0.965 74 S CB -0.212 62.978 63.200 -0.017 0.000 0.773 74 S HN 0.464 nan 8.310 nan 0.000 0.504 75 K N 0.527 120.933 120.400 0.010 0.000 2.414 75 K HA 0.262 4.583 4.320 0.000 0.000 0.204 75 K C 0.098 176.674 176.600 -0.040 0.000 1.026 75 K CA -0.097 56.194 56.287 0.006 0.000 1.108 75 K CB 0.000 32.541 32.500 0.068 0.000 0.855 75 K HN 0.309 nan 8.250 nan 0.000 0.517 76 N N 2.040 120.704 118.700 -0.060 0.000 2.696 76 N HA -0.169 4.572 4.740 0.000 0.000 0.254 76 N C -1.419 173.999 175.510 -0.153 0.000 0.988 76 N CA 0.979 53.956 53.050 -0.122 0.000 0.775 76 N CB -0.602 37.778 38.487 -0.180 0.000 0.933 76 N HN 0.087 nan 8.380 nan 0.000 0.539 77 T N -0.495 113.980 114.554 -0.131 0.000 2.887 77 T HA 0.800 5.150 4.350 0.000 0.000 0.288 77 T C -0.072 174.448 174.700 -0.299 0.000 1.021 77 T CA -0.075 61.875 62.100 -0.251 0.000 1.000 77 T CB 1.859 70.537 68.868 -0.318 0.000 1.034 77 T HN 0.323 nan 8.240 nan 0.000 0.467 78 A N 2.033 124.665 122.820 -0.314 0.000 2.299 78 A HA 0.914 5.235 4.320 0.000 0.000 0.332 78 A C -1.625 175.785 177.584 -0.290 0.000 1.131 78 A CA -0.635 51.308 52.037 -0.158 0.000 0.844 78 A CB 0.809 19.825 19.000 0.028 0.000 1.251 78 A HN 0.806 nan 8.150 nan 0.000 0.486 79 Y N -1.258 119.193 120.300 0.251 0.000 2.605 79 Y HA 0.675 5.225 4.550 0.000 0.000 0.343 79 Y C -0.641 175.278 175.900 0.031 0.000 1.036 79 Y CA -0.763 57.433 58.100 0.160 0.000 1.065 79 Y CB 2.230 40.713 38.460 0.038 0.000 1.288 79 Y HN 0.574 nan 8.280 nan 0.000 0.481 80 L N 2.150 123.284 121.223 -0.148 0.000 2.446 80 L HA 0.479 4.819 4.340 0.000 0.000 0.268 80 L C -0.965 175.679 176.870 -0.375 0.000 0.975 80 L CA -0.468 54.098 54.840 -0.457 0.000 0.848 80 L CB 1.412 42.774 42.059 -1.161 0.000 1.225 80 L HN 0.649 nan 8.230 nan 0.000 0.410 81 Q N 4.065 123.724 119.800 -0.235 0.000 2.260 81 Q HA 0.848 5.188 4.340 0.000 0.000 0.238 81 Q C -1.694 174.113 176.000 -0.321 0.000 0.948 81 Q CA -0.019 55.653 55.803 -0.219 0.000 0.895 81 Q CB 1.360 30.031 28.738 -0.110 0.000 1.218 81 Q HN 0.674 nan 8.270 nan 0.000 0.470 82 L N 2.506 123.784 121.223 0.092 0.000 3.586 82 L HA 0.318 4.658 4.340 0.000 0.000 0.267 82 L C -0.664 176.259 176.870 0.088 0.000 0.980 82 L CA -0.431 54.481 54.840 0.121 0.000 1.199 82 L CB 1.393 43.513 42.059 0.102 0.000 1.946 82 L HN 0.666 nan 8.230 nan 0.000 0.595 83 R N 1.022 121.575 120.500 0.088 0.000 2.531 83 R HA 0.587 4.927 4.340 0.000 0.000 0.260 83 R C 1.034 177.385 176.300 0.086 0.000 1.144 83 R CA 0.083 56.223 56.100 0.067 0.000 1.171 83 R CB 0.833 31.161 30.300 0.047 0.000 1.199 83 R HN 0.753 nan 8.270 nan 0.000 0.594 84 A N 0.973 123.836 122.820 0.071 0.000 1.969 84 A HA -0.141 4.179 4.320 0.000 0.000 0.218 84 A C 1.412 179.057 177.584 0.102 0.000 1.169 84 A CA 1.409 53.497 52.037 0.084 0.000 0.635 84 A CB -0.249 18.786 19.000 0.058 0.000 0.810 84 A HN 0.726 nan 8.150 nan 0.000 0.445 85 E N 0.742 120.995 120.200 0.088 0.000 2.511 85 E HA -0.013 4.337 4.350 0.000 0.000 0.196 85 E C 0.201 176.871 176.600 0.117 0.000 1.066 85 E CA 0.372 56.825 56.400 0.089 0.000 0.871 85 E CB 0.038 29.776 29.700 0.062 0.000 0.863 85 E HN 0.505 nan 8.360 nan 0.000 0.520 86 D N 0.593 121.087 120.400 0.157 0.000 2.324 86 D HA -0.018 4.622 4.640 0.000 0.000 0.235 86 D C -0.188 176.280 176.300 0.279 0.000 1.095 86 D CA 0.411 54.558 54.000 0.245 0.000 0.871 86 D CB 0.177 41.168 40.800 0.319 0.000 0.906 86 D HN 0.027 nan 8.370 nan 0.000 0.522 87 T N 1.327 116.004 114.554 0.205 0.000 2.761 87 T HA 0.499 4.849 4.350 0.000 0.000 0.296 87 T C 0.108 174.913 174.700 0.176 0.000 0.934 87 T CA -0.198 62.028 62.100 0.209 0.000 1.091 87 T CB 1.261 70.242 68.868 0.188 0.000 0.896 87 T HN 0.132 nan 8.240 nan 0.000 0.515 88 A N 2.970 125.913 122.820 0.205 0.000 2.586 88 A HA 0.530 4.850 4.320 0.000 0.000 0.296 88 A C -0.789 176.877 177.584 0.137 0.000 1.040 88 A CA -0.808 51.278 52.037 0.081 0.000 0.701 88 A CB 0.718 19.621 19.000 -0.163 0.000 1.277 88 A HN 0.574 nan 8.150 nan 0.000 0.413 89 V N 2.111 122.043 119.914 0.030 0.000 2.521 89 V HA 0.227 4.347 4.120 0.000 0.000 0.286 89 V C -0.808 175.223 176.094 -0.104 0.000 1.034 89 V CA 0.678 62.964 62.300 -0.023 0.000 1.045 89 V CB -0.007 31.737 31.823 -0.130 0.000 0.974 89 V HN 0.650 nan 8.190 nan 0.000 0.480 90 Y N 4.922 125.169 120.300 -0.088 0.000 2.334 90 Y HA 0.519 5.069 4.550 0.000 0.000 0.336 90 Y C -0.121 175.841 175.900 0.103 0.000 0.960 90 Y CA -0.694 57.464 58.100 0.098 0.000 1.164 90 Y CB 0.968 39.511 38.460 0.139 0.000 1.155 90 Y HN 0.531 nan 8.280 nan 0.000 0.478 91 Y N 2.066 122.636 120.300 0.450 0.000 2.320 91 Y HA 0.467 5.017 4.550 0.000 0.000 0.324 91 Y C 0.582 176.559 175.900 0.128 0.000 1.190 91 Y CA -1.044 57.260 58.100 0.340 0.000 1.215 91 Y CB 0.996 39.721 38.460 0.441 0.000 1.221 91 Y HN 0.675 nan 8.280 nan 0.000 0.486 92 c N 1.176 119.703 118.600 -0.122 0.000 2.435 92 c HA 0.954 5.524 4.570 0.000 0.000 0.333 92 c C -0.141 173.746 174.090 -0.338 0.000 1.202 92 c CA -0.473 55.437 56.329 -0.699 0.000 1.830 92 c CB 0.394 42.096 42.510 -1.347 0.000 2.326 92 c HN 0.942 nan 8.230 nan 0.000 0.507 93 S N 2.483 117.916 115.700 -0.445 0.000 2.638 93 S HA 0.875 5.345 4.470 0.000 0.000 0.274 93 S C -1.074 173.332 174.600 -0.323 0.000 1.157 93 S CA -0.889 56.978 58.200 -0.555 0.000 0.826 93 S CB 1.514 63.971 63.200 -1.240 0.000 1.139 93 S HN 1.366 nan 8.310 nan 0.000 0.474 94 R N -0.332 119.991 120.500 -0.295 0.000 2.808 94 R HA 0.786 5.126 4.340 0.000 0.000 0.272 94 R C -1.406 174.821 176.300 -0.122 0.000 0.995 94 R CA -0.688 55.336 56.100 -0.127 0.000 0.917 94 R CB 1.694 31.865 30.300 -0.215 0.000 1.217 94 R HN 0.573 nan 8.270 nan 0.000 0.471 95 S N 1.213 116.899 115.700 -0.023 0.000 2.498 95 S HA 0.259 4.729 4.470 0.000 0.000 0.324 95 S C -0.219 174.370 174.600 -0.019 0.000 1.071 95 S CA -0.508 57.671 58.200 -0.036 0.000 1.113 95 S CB 0.742 63.917 63.200 -0.041 0.000 0.976 95 S HN 0.697 nan 8.310 nan 0.000 0.462 96 S N 3.172 118.866 115.700 -0.011 0.000 2.634 96 S HA 0.191 4.661 4.470 0.000 0.000 0.261 96 S C 0.632 175.235 174.600 0.004 0.000 1.271 96 S CA -0.002 58.183 58.200 -0.025 0.000 0.985 96 S CB 0.482 63.697 63.200 0.026 0.000 0.968 96 S HN 0.778 nan 8.310 nan 0.000 0.568 97 D N -0.282 120.123 120.400 0.008 0.000 2.336 97 D HA 0.202 4.842 4.640 0.000 0.000 0.229 97 D C 1.539 177.848 176.300 0.015 0.000 1.061 97 D CA 0.528 54.538 54.000 0.017 0.000 0.875 97 D CB -0.464 40.352 40.800 0.026 0.000 0.904 97 D HN 0.572 nan 8.370 nan 0.000 0.525 98 A N 0.420 123.251 122.820 0.019 0.000 1.972 98 A HA -0.087 4.233 4.320 0.000 0.000 0.219 98 A C 2.116 179.701 177.584 0.001 0.000 1.169 98 A CA 1.819 53.865 52.037 0.015 0.000 0.635 98 A CB -0.371 18.643 19.000 0.023 0.000 0.810 98 A HN 0.425 nan 8.150 nan 0.000 0.446 99 S N -1.012 114.685 115.700 -0.005 0.000 3.096 99 S HA 0.454 4.924 4.470 0.000 0.000 0.169 99 S C 0.571 175.161 174.600 -0.017 0.000 0.736 99 S CA -0.286 57.903 58.200 -0.018 0.000 0.976 99 S CB -0.365 62.816 63.200 -0.032 0.000 0.705 99 S HN 0.249 nan 8.310 nan 0.000 0.666 100 M N 2.225 121.722 119.600 -0.172 0.000 2.143 100 M HA 0.351 4.831 4.480 0.000 0.000 0.348 100 M C 0.026 176.290 176.300 -0.060 0.000 1.375 100 M CA -0.108 55.040 55.300 -0.254 0.000 1.124 100 M CB 1.000 33.298 32.600 -0.503 0.000 1.669 100 M HN 0.519 nan 8.290 nan 0.000 0.469 101 D N 1.839 122.163 120.400 -0.126 0.000 2.597 101 D HA 0.103 4.743 4.640 0.000 0.000 0.261 101 D C -0.797 175.317 176.300 -0.310 0.000 1.023 101 D CA 1.112 55.035 54.000 -0.128 0.000 0.927 101 D CB 0.644 41.432 40.800 -0.020 0.000 1.168 101 D HN 0.439 nan 8.370 nan 0.000 0.491 102 Y N -1.347 118.894 120.300 -0.098 0.000 2.536 102 Y HA 0.541 5.091 4.550 0.000 0.000 0.347 102 Y C -0.873 174.957 175.900 -0.116 0.000 1.000 102 Y CA -0.983 57.117 58.100 0.001 0.000 1.051 102 Y CB 1.583 39.987 38.460 -0.093 0.000 1.259 102 Y HN -0.207 nan 8.280 nan 0.000 0.468 103 W N -0.239 121.118 121.300 0.094 0.000 3.167 103 W HA 0.645 5.305 4.660 0.000 0.000 0.324 103 W C 0.139 176.715 176.519 0.095 0.000 1.230 103 W CA -1.252 56.121 57.345 0.048 0.000 1.184 103 W CB 1.403 30.834 29.460 -0.047 0.000 1.414 103 W HN 0.719 nan 8.180 nan 0.000 0.551 104 G N 0.942 109.958 108.800 0.360 0.000 2.588 104 G HA2 0.337 4.297 3.960 0.000 0.000 0.278 104 G HA3 0.337 4.297 3.960 0.000 0.000 0.278 104 G C 0.451 175.586 174.900 0.391 0.000 1.307 104 G CA -0.286 44.989 45.100 0.293 0.000 1.016 104 G HN 0.459 nan 8.290 nan 0.000 0.503 105 Q N -0.520 119.445 119.800 0.274 0.000 2.392 105 Q HA 0.277 4.617 4.340 0.000 0.000 0.203 105 Q C 0.883 177.003 176.000 0.199 0.000 0.917 105 Q CA 0.701 56.653 55.803 0.249 0.000 0.939 105 Q CB -0.300 28.524 28.738 0.143 0.000 1.063 105 Q HN 1.780 nan 8.270 nan 0.000 0.516 106 G N 0.512 109.373 108.800 0.102 0.000 2.733 106 G HA2 -0.144 3.816 3.960 0.000 0.000 0.686 106 G HA3 -0.144 3.816 3.960 0.000 0.000 0.686 106 G C -1.001 173.855 174.900 -0.073 0.000 1.373 106 G CA -0.121 44.835 45.100 -0.241 0.000 0.838 106 G HN 0.469 nan 8.290 nan 0.000 0.588 107 T N 0.303 114.831 114.554 -0.044 0.000 3.109 107 T HA 0.507 4.857 4.350 0.000 0.000 0.311 107 T C -0.398 174.331 174.700 0.048 0.000 1.011 107 T CA -0.335 61.779 62.100 0.022 0.000 1.026 107 T CB 1.043 69.947 68.868 0.061 0.000 1.047 107 T HN 1.588 nan 8.240 nan 0.000 0.448 108 L N 6.203 127.439 121.223 0.021 0.000 2.410 108 L HA 0.637 4.978 4.340 0.000 0.000 0.273 108 L C -0.773 176.120 176.870 0.039 0.000 1.152 108 L CA 0.329 55.194 54.840 0.041 0.000 0.855 108 L CB 0.799 42.858 42.059 -0.000 0.000 1.129 108 L HN 0.500 nan 8.230 nan 0.000 0.463 109 V N 4.436 124.409 119.914 0.097 0.000 2.376 109 V HA 0.393 4.513 4.120 0.000 0.000 0.287 109 V C -0.167 175.986 176.094 0.098 0.000 1.015 109 V CA -0.556 61.767 62.300 0.039 0.000 0.834 109 V CB 1.615 33.392 31.823 -0.077 0.000 1.001 109 V HN 0.853 nan 8.190 nan 0.000 0.428 110 T N 4.561 119.153 114.554 0.064 0.000 2.743 110 T HA 0.451 4.801 4.350 0.000 0.000 0.292 110 T C -0.125 174.673 174.700 0.163 0.000 0.972 110 T CA -0.373 61.802 62.100 0.125 0.000 0.967 110 T CB 1.296 70.203 68.868 0.065 0.000 0.926 110 T HN 0.321 nan 8.240 nan 0.000 0.459 111 V N 3.574 123.595 119.914 0.179 0.000 2.318 111 V HA 0.691 4.812 4.120 0.000 0.000 0.271 111 V C 0.243 176.445 176.094 0.180 0.000 1.030 111 V CA -0.422 61.973 62.300 0.158 0.000 0.844 111 V CB 0.530 32.429 31.823 0.127 0.000 1.015 111 V HN 0.948 nan 8.190 nan 0.000 0.460 112 S N 2.813 118.633 115.700 0.199 0.000 2.547 112 S HA 0.355 4.825 4.470 0.000 0.000 0.270 112 S C 0.877 175.497 174.600 0.033 0.000 1.150 112 S CA 0.125 58.397 58.200 0.121 0.000 0.850 112 S CB 2.137 65.445 63.200 0.180 0.000 1.118 112 S HN 0.887 nan 8.310 nan 0.000 0.461 113 S N 2.348 118.011 115.700 -0.062 0.000 2.489 113 S HA 0.307 4.777 4.470 0.000 0.000 0.228 113 S C 1.038 175.546 174.600 -0.155 0.000 0.995 113 S CA 0.375 58.531 58.200 -0.074 0.000 0.934 113 S CB -0.613 62.547 63.200 -0.066 0.000 0.771 113 S HN 1.310 nan 8.310 nan 0.000 0.522 114 A N 2.372 124.969 122.820 -0.373 0.000 2.520 114 A HA 0.498 4.818 4.320 0.000 0.000 0.235 114 A C 0.674 178.066 177.584 -0.321 0.000 1.065 114 A CA 0.044 51.731 52.037 -0.585 0.000 0.764 114 A CB -0.014 18.206 19.000 -1.301 0.000 1.002 114 A HN 0.737 nan 8.150 nan 0.000 0.502 115 S N 1.124 116.758 115.700 -0.110 0.000 2.593 115 S HA 0.570 5.040 4.470 0.000 0.000 0.297 115 S C 0.109 174.866 174.600 0.262 0.000 1.112 115 S CA -0.495 57.769 58.200 0.107 0.000 1.043 115 S CB 0.986 64.221 63.200 0.057 0.000 1.054 115 S HN 0.731 nan 8.310 nan 0.000 0.516 116 T N 2.532 117.261 114.554 0.291 0.000 2.905 116 T HA 0.177 4.527 4.350 0.000 0.000 0.299 116 T C -0.083 174.766 174.700 0.249 0.000 1.024 116 T CA 0.602 62.879 62.100 0.295 0.000 1.151 116 T CB -0.308 68.652 68.868 0.154 0.000 0.987 116 T HN 0.692 nan 8.240 nan 0.000 0.535 117 K N 1.466 122.057 120.400 0.318 0.000 2.557 117 K HA 0.515 4.835 4.320 0.000 0.000 0.257 117 K C -0.102 176.684 176.600 0.310 0.000 0.933 117 K CA -0.705 55.732 56.287 0.252 0.000 0.820 117 K CB 1.503 34.123 32.500 0.200 0.000 1.330 117 K HN 0.708 nan 8.250 nan 0.000 0.432 118 G N 2.860 111.796 108.800 0.227 0.000 2.507 118 G HA2 0.426 4.386 3.960 0.000 0.000 0.271 118 G HA3 0.426 4.386 3.960 0.000 0.000 0.271 118 G C -2.496 172.477 174.900 0.121 0.000 1.189 118 G CA -1.116 44.115 45.100 0.218 0.000 0.859 118 G HN 0.409 nan 8.290 nan 0.000 0.542 119 P HA 0.247 nan 4.420 nan 0.000 0.285 119 P C -0.356 176.892 177.300 -0.087 0.000 1.259 119 P CA -0.377 62.726 63.100 0.004 0.000 0.794 119 P CB 1.504 33.148 31.700 -0.093 0.000 0.940 120 S N 1.399 117.011 115.700 -0.147 0.000 2.545 120 S HA 0.288 4.759 4.470 0.000 0.000 0.275 120 S C 0.273 174.500 174.600 -0.622 0.000 1.299 120 S CA -0.522 57.437 58.200 -0.401 0.000 1.048 120 S CB 0.450 63.369 63.200 -0.469 0.000 0.938 120 S HN 0.241 nan 8.310 nan 0.000 0.496 121 V N 4.511 124.057 119.914 -0.613 0.000 2.384 121 V HA 0.489 4.609 4.120 0.000 0.000 0.287 121 V C -0.910 174.876 176.094 -0.513 0.000 1.020 121 V CA -0.542 61.478 62.300 -0.466 0.000 0.850 121 V CB 0.409 32.088 31.823 -0.240 0.000 0.987 121 V HN 0.707 nan 8.190 nan 0.000 0.436 122 F N 6.147 126.115 119.950 0.029 0.000 2.507 122 F HA 0.691 5.218 4.527 0.000 0.000 0.327 122 F C -2.102 173.727 175.800 0.049 0.000 1.068 122 F CA -2.906 55.116 58.000 0.036 0.000 0.965 122 F CB 1.624 40.647 39.000 0.037 0.000 1.192 122 F HN 0.276 nan 8.300 nan 0.000 0.476 123 P HA 0.336 nan 4.420 nan 0.000 0.286 123 P C -1.046 176.354 177.300 0.166 0.000 1.261 123 P CA -0.346 62.862 63.100 0.181 0.000 0.821 123 P CB 1.544 33.336 31.700 0.153 0.000 1.013 124 L N 1.933 123.253 121.223 0.161 0.000 2.360 124 L HA 0.464 4.804 4.340 0.000 0.000 0.265 124 L C 0.841 177.766 176.870 0.093 0.000 1.066 124 L CA -0.714 54.196 54.840 0.118 0.000 0.929 124 L CB 0.515 42.646 42.059 0.119 0.000 1.306 124 L HN 0.376 nan 8.230 nan 0.000 0.434 125 A N 4.672 127.538 122.820 0.076 0.000 2.407 125 A HA 0.646 4.966 4.320 0.000 0.000 0.248 125 A C -1.997 175.603 177.584 0.026 0.000 1.082 125 A CA -0.846 51.225 52.037 0.057 0.000 0.785 125 A CB -0.193 18.841 19.000 0.057 0.000 1.020 125 A HN 0.408 nan 8.150 nan 0.000 0.489 126 P HA 0.420 nan 4.420 nan 0.000 0.277 126 P C -0.380 176.921 177.300 0.003 0.000 1.271 126 P CA -0.319 62.776 63.100 -0.010 0.000 0.795 126 P CB 1.195 32.876 31.700 -0.033 0.000 1.101 127 S N -0.989 114.709 115.700 -0.002 0.000 2.569 127 S HA 0.566 5.036 4.470 0.000 0.000 0.280 127 S C -0.436 174.165 174.600 0.002 0.000 1.111 127 S CA 0.204 58.406 58.200 0.003 0.000 0.887 127 S CB 0.451 63.653 63.200 0.003 0.000 1.095 127 S HN 0.819 nan 8.310 nan 0.000 0.476 135 T N -0.839 113.703 114.554 -0.019 0.000 3.109 135 T HA 0.776 5.126 4.350 0.000 0.000 0.311 135 T C -0.191 174.484 174.700 -0.042 0.000 1.011 135 T CA -0.047 62.033 62.100 -0.032 0.000 1.026 135 T CB 2.074 70.925 68.868 -0.029 0.000 1.047 135 T HN 1.104 nan 8.240 nan 0.000 0.448 136 A N 2.170 124.951 122.820 -0.065 0.000 2.350 136 A HA 1.032 5.353 4.320 0.000 0.000 0.318 136 A C -0.209 177.307 177.584 -0.113 0.000 1.132 136 A CA -0.973 51.018 52.037 -0.077 0.000 0.811 136 A CB 1.223 20.176 19.000 -0.079 0.000 1.313 136 A HN 1.335 nan 8.150 nan 0.000 0.454 137 A N 0.295 123.055 122.820 -0.100 0.000 2.340 137 A HA 0.824 5.144 4.320 0.000 0.000 0.331 137 A C -0.780 176.721 177.584 -0.137 0.000 1.140 137 A CA -0.394 51.575 52.037 -0.114 0.000 0.801 137 A CB 0.794 19.763 19.000 -0.052 0.000 1.234 137 A HN 0.895 nan 8.150 nan 0.000 0.469 138 L N 0.340 121.450 121.223 -0.189 0.000 2.403 138 L HA 0.877 5.217 4.340 0.000 0.000 0.253 138 L C 0.318 177.131 176.870 -0.094 0.000 1.045 138 L CA -0.256 54.469 54.840 -0.193 0.000 0.845 138 L CB 2.795 44.589 42.059 -0.443 0.000 1.447 138 L HN 1.138 nan 8.230 nan 0.000 0.411 139 G N -0.434 108.424 108.800 0.096 0.000 2.322 139 G HA2 0.458 4.418 3.960 0.000 0.000 0.295 139 G HA3 0.458 4.418 3.960 0.000 0.000 0.295 139 G C -2.334 172.826 174.900 0.433 0.000 1.369 139 G CA -0.441 44.852 45.100 0.322 0.000 0.821 139 G HN 0.624 nan 8.290 nan 0.000 0.536 140 c N -0.292 118.541 118.600 0.390 0.000 2.609 140 c HA 0.685 5.255 4.570 0.000 0.000 0.313 140 c C -0.405 173.792 174.090 0.179 0.000 1.175 140 c CA -0.652 55.806 56.329 0.214 0.000 1.434 140 c CB 0.811 43.358 42.510 0.061 0.000 2.005 140 c HN 0.876 nan 8.230 nan 0.000 0.471 141 L N 4.695 126.020 121.223 0.170 0.000 2.257 141 L HA 0.644 4.984 4.340 0.000 0.000 0.290 141 L C -0.494 176.454 176.870 0.130 0.000 1.044 141 L CA 0.222 55.168 54.840 0.176 0.000 0.810 141 L CB 0.874 43.067 42.059 0.223 0.000 1.193 141 L HN 0.516 nan 8.230 nan 0.000 0.425 142 V N 6.077 126.054 119.914 0.104 0.000 2.288 142 V HA 0.401 4.522 4.120 0.000 0.000 0.266 142 V C 0.449 176.652 176.094 0.181 0.000 1.048 142 V CA -0.577 61.749 62.300 0.043 0.000 0.842 142 V CB 0.265 32.059 31.823 -0.048 0.000 1.064 142 V HN 0.715 nan 8.190 nan 0.000 0.472 143 K N 2.361 122.852 120.400 0.152 0.000 2.123 143 K HA 0.336 4.656 4.320 0.000 0.000 0.248 143 K C -0.077 176.646 176.600 0.205 0.000 0.969 143 K CA -0.583 55.836 56.287 0.220 0.000 0.882 143 K CB 0.959 33.639 32.500 0.299 0.000 1.080 143 K HN 0.683 nan 8.250 nan 0.000 0.441 144 D N 1.328 121.825 120.400 0.161 0.000 2.723 144 D HA -0.220 4.420 4.640 0.000 0.000 0.236 144 D C -0.644 175.751 176.300 0.158 0.000 1.138 144 D CA 1.102 55.171 54.000 0.114 0.000 0.676 144 D CB -1.551 39.318 40.800 0.114 0.000 1.069 144 D HN 0.444 nan 8.370 nan 0.000 0.430 145 Y N -0.986 119.346 120.300 0.054 0.000 2.519 145 Y HA 0.745 5.295 4.550 0.000 0.000 0.324 145 Y C -0.510 175.533 175.900 0.238 0.000 1.214 145 Y CA -1.619 56.474 58.100 -0.012 0.000 1.260 145 Y CB 1.219 39.434 38.460 -0.408 0.000 1.311 145 Y HN -0.056 nan 8.280 nan 0.000 0.505 146 F N 2.509 122.593 119.950 0.222 0.000 2.680 146 F HA 0.501 5.028 4.527 0.000 0.000 0.315 146 F C -3.071 172.973 175.800 0.406 0.000 1.099 146 F CA -1.874 56.291 58.000 0.275 0.000 1.033 146 F CB 1.683 40.791 39.000 0.180 0.000 1.285 146 F HN 0.478 nan 8.300 nan 0.000 0.457 147 P HA 0.224 nan 4.420 nan 0.000 0.312 147 P C -0.786 176.405 177.300 -0.182 0.000 1.308 147 P CA -0.125 62.456 63.100 -0.864 0.000 0.743 147 P CB 0.853 32.002 31.700 -0.918 0.000 1.364 148 E N 0.096 120.033 120.200 -0.438 0.000 2.392 148 E HA 0.200 4.550 4.350 0.000 0.000 0.256 148 E C -1.753 174.802 176.600 -0.074 0.000 1.145 148 E CA -0.915 55.339 56.400 -0.244 0.000 0.929 148 E CB -0.432 29.015 29.700 -0.422 0.000 0.998 148 E HN 0.413 nan 8.360 nan 0.000 0.442 149 P HA 0.342 nan 4.420 nan 0.000 0.289 149 P C -0.801 176.521 177.300 0.038 0.000 1.300 149 P CA -0.616 62.488 63.100 0.007 0.000 0.828 149 P CB 1.194 32.885 31.700 -0.015 0.000 1.235 150 V N -0.648 119.222 119.914 -0.073 0.000 2.769 150 V HA 0.449 4.569 4.120 0.000 0.000 0.312 150 V C -0.178 175.848 176.094 -0.114 0.000 1.061 150 V CA -0.316 61.860 62.300 -0.206 0.000 0.931 150 V CB 2.227 33.666 31.823 -0.640 0.000 1.010 150 V HN 0.593 nan 8.190 nan 0.000 0.433 151 T N 3.759 118.249 114.554 -0.106 0.000 2.824 151 T HA 0.693 5.043 4.350 0.000 0.000 0.280 151 T C -0.932 173.709 174.700 -0.099 0.000 0.995 151 T CA -0.293 61.763 62.100 -0.073 0.000 1.009 151 T CB 1.386 70.220 68.868 -0.056 0.000 0.955 151 T HN 0.436 nan 8.240 nan 0.000 0.452 152 V N 3.264 123.135 119.914 -0.071 0.000 2.623 152 V HA 0.692 4.812 4.120 0.000 0.000 0.304 152 V C -0.122 175.930 176.094 -0.070 0.000 1.054 152 V CA -0.937 61.296 62.300 -0.111 0.000 0.882 152 V CB 1.765 33.534 31.823 -0.090 0.000 1.002 152 V HN 1.033 nan 8.190 nan 0.000 0.424 153 S N 2.446 118.060 115.700 -0.144 0.000 2.715 153 S HA 0.871 5.341 4.470 0.000 0.000 0.307 153 S C -1.663 172.814 174.600 -0.205 0.000 1.119 153 S CA -0.791 57.380 58.200 -0.048 0.000 0.937 153 S CB 2.094 65.286 63.200 -0.012 0.000 1.150 153 S HN 0.552 nan 8.310 nan 0.000 0.521 154 W N 0.485 121.798 121.300 0.022 0.000 2.739 154 W HA 0.520 5.180 4.660 0.000 0.000 0.331 154 W C -0.330 176.214 176.519 0.041 0.000 1.049 154 W CA -0.281 57.091 57.345 0.046 0.000 1.234 154 W CB 1.032 30.531 29.460 0.065 0.000 1.404 154 W HN 0.834 nan 8.180 nan 0.000 0.477 155 N N 1.684 120.531 118.700 0.245 0.000 2.716 155 N HA -0.238 4.502 4.740 0.000 0.000 0.250 155 N C 0.062 175.615 175.510 0.070 0.000 1.033 155 N CA 1.701 54.830 53.050 0.132 0.000 0.727 155 N CB -1.692 36.873 38.487 0.130 0.000 0.950 155 N HN 0.496 nan 8.380 nan 0.000 0.541 156 S N -2.415 113.308 115.700 0.038 0.000 3.682 156 S HA -0.089 4.381 4.470 0.000 0.000 0.354 156 S C 1.327 175.945 174.600 0.030 0.000 1.034 156 S CA 1.722 59.931 58.200 0.015 0.000 1.084 156 S CB -1.537 61.664 63.200 0.002 0.000 0.903 156 S HN 1.607 nan 8.310 nan 0.000 0.470 157 G N -0.701 108.133 108.800 0.056 0.000 2.175 157 G HA2 -0.149 3.811 3.960 0.000 0.000 0.244 157 G HA3 -0.149 3.811 3.960 0.000 0.000 0.244 157 G C 0.801 175.740 174.900 0.065 0.000 0.982 157 G CA 0.860 45.996 45.100 0.059 0.000 0.641 157 G HN 1.677 nan 8.290 nan 0.000 0.527 158 A N -0.626 122.237 122.820 0.072 0.000 2.021 158 A HA 0.596 4.916 4.320 0.000 0.000 0.216 158 A C 1.216 178.843 177.584 0.072 0.000 1.163 158 A CA 1.055 53.127 52.037 0.058 0.000 0.676 158 A CB 0.128 19.153 19.000 0.042 0.000 0.818 158 A HN 0.866 nan 8.150 nan 0.000 0.453 159 L N 1.333 122.627 121.223 0.118 0.000 2.265 159 L HA 0.313 4.653 4.340 0.000 0.000 0.289 159 L C 0.815 177.743 176.870 0.097 0.000 1.033 159 L CA 0.254 55.163 54.840 0.114 0.000 0.814 159 L CB 1.539 43.707 42.059 0.182 0.000 1.203 159 L HN 0.477 nan 8.230 nan 0.000 0.423 160 T N -2.386 112.190 114.554 0.037 0.000 3.048 160 T HA 0.060 4.410 4.350 0.000 0.000 0.254 160 T C 0.694 175.373 174.700 -0.035 0.000 0.942 160 T CA 0.114 62.225 62.100 0.019 0.000 0.931 160 T CB 0.179 69.065 68.868 0.029 0.000 1.220 160 T HN 0.524 nan 8.240 nan 0.000 0.503 161 S N 1.207 116.881 115.700 -0.044 0.000 2.528 161 S HA 0.534 5.004 4.470 0.000 0.000 0.277 161 S C 1.486 176.005 174.600 -0.135 0.000 1.297 161 S CA 0.183 58.341 58.200 -0.069 0.000 1.052 161 S CB 0.509 63.684 63.200 -0.043 0.000 0.917 161 S HN 1.450 nan 8.310 nan 0.000 0.492 162 G N 1.363 110.045 108.800 -0.195 0.000 2.175 162 G HA2 -0.221 3.739 3.960 0.000 0.000 0.244 162 G HA3 -0.221 3.739 3.960 0.000 0.000 0.244 162 G C -0.040 174.561 174.900 -0.499 0.000 0.982 162 G CA -0.088 44.826 45.100 -0.311 0.000 0.641 162 G HN 1.084 nan 8.290 nan 0.000 0.527 163 V N 1.223 120.889 119.914 -0.413 0.000 2.465 163 V HA 0.590 4.710 4.120 0.000 0.000 0.279 163 V C 0.111 175.981 176.094 -0.374 0.000 1.045 163 V CA -0.386 61.695 62.300 -0.365 0.000 0.938 163 V CB 1.207 32.940 31.823 -0.151 0.000 0.986 163 V HN 0.423 nan 8.190 nan 0.000 0.467 164 H N 1.695 120.684 119.070 -0.134 0.000 2.970 164 H HA 0.454 5.010 4.556 0.000 0.000 0.315 164 H C 0.003 175.135 175.328 -0.326 0.000 0.992 164 H CA -0.490 55.390 56.048 -0.281 0.000 1.363 164 H CB 1.637 31.152 29.762 -0.412 0.000 1.532 164 H HN 0.676 nan 8.280 nan 0.000 0.514 165 T N 2.013 116.507 114.554 -0.100 0.000 2.829 165 T HA 0.479 4.829 4.350 0.000 0.000 0.282 165 T C -0.519 174.118 174.700 -0.104 0.000 0.990 165 T CA -0.518 61.587 62.100 0.007 0.000 1.028 165 T CB 0.502 69.451 68.868 0.135 0.000 0.951 165 T HN 0.232 nan 8.240 nan 0.000 0.460 166 F N 3.349 123.370 119.950 0.120 0.000 2.432 166 F HA 0.530 5.058 4.527 0.000 0.000 0.329 166 F C -1.798 174.060 175.800 0.098 0.000 1.076 166 F CA -2.402 55.658 58.000 0.100 0.000 1.018 166 F CB 1.055 40.115 39.000 0.101 0.000 1.201 166 F HN 0.446 nan 8.300 nan 0.000 0.489 167 P HA 0.099 nan 4.420 nan 0.000 0.265 167 P C -0.715 176.725 177.300 0.234 0.000 1.187 167 P CA -0.116 63.106 63.100 0.203 0.000 0.766 167 P CB 0.375 32.176 31.700 0.168 0.000 0.820 168 A N 2.645 125.601 122.820 0.227 0.000 2.346 168 A HA 0.401 4.721 4.320 0.000 0.000 0.255 168 A C -0.211 177.525 177.584 0.253 0.000 1.113 168 A CA 0.019 52.223 52.037 0.278 0.000 0.798 168 A CB 0.214 19.404 19.000 0.317 0.000 1.073 168 A HN 0.395 nan 8.150 nan 0.000 0.502 169 V N 0.550 120.609 119.914 0.242 0.000 2.760 169 V HA 0.340 4.460 4.120 0.000 0.000 0.309 169 V C -0.564 175.551 176.094 0.035 0.000 1.077 169 V CA -0.516 61.865 62.300 0.135 0.000 0.910 169 V CB 1.845 33.717 31.823 0.081 0.000 1.008 169 V HN 0.777 nan 8.190 nan 0.000 0.424 170 L N 3.886 125.052 121.223 -0.095 0.000 2.264 170 L HA 0.406 4.746 4.340 0.000 0.000 0.289 170 L C 0.947 177.702 176.870 -0.191 0.000 1.044 170 L CA -0.009 54.628 54.840 -0.339 0.000 0.807 170 L CB 1.546 43.376 42.059 -0.382 0.000 1.192 170 L HN 0.798 nan 8.230 nan 0.000 0.425 171 Q N 1.544 121.230 119.800 -0.191 0.000 2.360 171 Q HA 0.039 4.379 4.340 0.000 0.000 0.202 171 Q C 0.834 176.776 176.000 -0.096 0.000 0.915 171 Q CA 0.350 56.089 55.803 -0.107 0.000 0.943 171 Q CB 0.555 29.247 28.738 -0.078 0.000 1.064 171 Q HN 0.944 nan 8.270 nan 0.000 0.511 172 S N -1.149 114.478 115.700 -0.122 0.000 2.427 172 S HA -0.222 4.248 4.470 0.000 0.000 0.253 172 S C 1.350 175.894 174.600 -0.094 0.000 1.246 172 S CA 1.070 59.212 58.200 -0.097 0.000 1.421 172 S CB -1.635 61.526 63.200 -0.065 0.000 1.769 172 S HN 0.642 nan 8.310 nan 0.000 0.620 173 S N 1.032 116.674 115.700 -0.097 0.000 2.481 173 S HA 0.370 4.841 4.470 0.000 0.000 0.231 173 S C 1.771 176.281 174.600 -0.149 0.000 0.996 173 S CA 1.322 59.462 58.200 -0.099 0.000 0.942 173 S CB -0.050 63.105 63.200 -0.075 0.000 0.768 173 S HN 2.144 nan 8.310 nan 0.000 0.520 174 G N 0.328 109.013 108.800 -0.191 0.000 2.159 174 G HA2 -0.175 3.785 3.960 0.000 0.000 0.227 174 G HA3 -0.175 3.785 3.960 0.000 0.000 0.227 174 G C -0.191 174.507 174.900 -0.337 0.000 0.986 174 G CA 0.111 45.044 45.100 -0.277 0.000 0.651 174 G HN 0.539 nan 8.290 nan 0.000 0.523 175 L N -0.093 120.989 121.223 -0.234 0.000 2.334 175 L HA 0.707 5.047 4.340 0.000 0.000 0.276 175 L C 0.398 177.140 176.870 -0.214 0.000 1.014 175 L CA -1.578 53.179 54.840 -0.137 0.000 0.815 175 L CB 1.094 43.121 42.059 -0.054 0.000 1.268 175 L HN 0.057 nan 8.230 nan 0.000 0.428 176 Y N 0.575 120.711 120.300 -0.274 0.000 2.300 176 Y HA 0.459 5.009 4.550 0.000 0.000 0.328 176 Y C 0.646 176.292 175.900 -0.423 0.000 1.270 176 Y CA 0.201 58.020 58.100 -0.469 0.000 1.352 176 Y CB 1.752 39.675 38.460 -0.895 0.000 1.286 176 Y HN 0.555 nan 8.280 nan 0.000 0.536 177 S N 2.545 118.261 115.700 0.028 0.000 2.533 177 S HA 0.745 5.216 4.470 0.000 0.000 0.271 177 S C -1.812 172.955 174.600 0.280 0.000 1.143 177 S CA -0.693 57.633 58.200 0.210 0.000 0.891 177 S CB 0.639 63.921 63.200 0.137 0.000 1.105 177 S HN 0.646 nan 8.310 nan 0.000 0.468 178 L N 1.144 122.565 121.223 0.330 0.000 2.389 178 L HA 0.986 5.327 4.340 0.000 0.000 0.249 178 L C -0.790 176.208 176.870 0.212 0.000 1.083 178 L CA -0.524 54.473 54.840 0.261 0.000 0.876 178 L CB 1.250 43.484 42.059 0.292 0.000 1.489 178 L HN 0.499 nan 8.230 nan 0.000 0.412 179 S N -0.228 115.622 115.700 0.249 0.000 2.536 179 S HA 0.791 5.261 4.470 0.000 0.000 0.287 179 S C -1.077 173.778 174.600 0.425 0.000 1.101 179 S CA -0.489 57.874 58.200 0.273 0.000 0.950 179 S CB 1.628 64.918 63.200 0.150 0.000 1.056 179 S HN 0.833 nan 8.310 nan 0.000 0.481 180 S N 1.720 117.651 115.700 0.384 0.000 2.503 180 S HA 0.848 5.318 4.470 0.000 0.000 0.301 180 S C -1.007 173.883 174.600 0.484 0.000 1.087 180 S CA -0.437 58.039 58.200 0.461 0.000 1.042 180 S CB 1.095 64.581 63.200 0.476 0.000 1.043 180 S HN 0.480 nan 8.310 nan 0.000 0.489 181 V N 3.588 123.704 119.914 0.337 0.000 3.040 181 V HA 0.874 4.994 4.120 0.000 0.000 0.312 181 V C -0.902 175.069 176.094 -0.204 0.000 1.115 181 V CA -0.463 61.918 62.300 0.135 0.000 0.998 181 V CB 2.226 34.235 31.823 0.310 0.000 1.042 181 V HN 0.692 nan 8.190 nan 0.000 0.433 182 V N 2.927 122.615 119.914 -0.376 0.000 3.000 182 V HA 0.736 4.857 4.120 0.000 0.000 0.300 182 V C -0.565 175.283 176.094 -0.409 0.000 1.251 182 V CA 0.090 62.073 62.300 -0.529 0.000 0.972 182 V CB 2.779 34.046 31.823 -0.926 0.000 1.065 182 V HN 1.091 nan 8.190 nan 0.000 0.431 183 T N 3.380 117.735 114.554 -0.332 0.000 2.855 183 T HA 0.895 5.245 4.350 0.000 0.000 0.281 183 T C -0.457 174.107 174.700 -0.226 0.000 1.007 183 T CA -0.146 61.810 62.100 -0.240 0.000 1.009 183 T CB 1.513 70.285 68.868 -0.159 0.000 0.983 183 T HN 1.765 nan 8.240 nan 0.000 0.455 184 V N -1.478 118.323 119.914 -0.188 0.000 3.206 184 V HA 0.794 4.915 4.120 0.000 0.000 0.305 184 V C -3.241 172.813 176.094 -0.066 0.000 1.257 184 V CA -3.091 59.130 62.300 -0.132 0.000 1.057 184 V CB 1.164 32.867 31.823 -0.199 0.000 1.075 184 V HN 0.695 nan 8.190 nan 0.000 0.443 185 P HA 0.226 nan 4.420 nan 0.000 0.267 185 P C 0.856 178.158 177.300 0.005 0.000 1.205 185 P CA 0.445 63.545 63.100 -0.001 0.000 0.765 185 P CB 0.924 32.636 31.700 0.019 0.000 0.828 186 S N 0.897 116.594 115.700 -0.004 0.000 2.453 186 S HA -0.124 4.346 4.470 0.000 0.000 0.231 186 S C 1.666 176.280 174.600 0.022 0.000 1.005 186 S CA 1.044 59.246 58.200 0.002 0.000 0.949 186 S CB -1.075 62.122 63.200 -0.006 0.000 0.774 186 S HN 0.495 nan 8.310 nan 0.000 0.510 187 S N 2.715 118.428 115.700 0.022 0.000 2.447 187 S HA -0.136 4.334 4.470 0.000 0.000 0.233 187 S C 2.056 176.679 174.600 0.039 0.000 1.006 187 S CA 1.026 59.241 58.200 0.025 0.000 0.957 187 S CB -0.946 62.265 63.200 0.018 0.000 0.773 187 S HN 0.780 nan 8.310 nan 0.000 0.507 188 S N 2.619 118.355 115.700 0.059 0.000 2.356 188 S HA -0.006 4.464 4.470 0.000 0.000 0.223 188 S C 0.842 175.505 174.600 0.105 0.000 1.032 188 S CA 0.216 58.468 58.200 0.088 0.000 1.005 188 S CB -1.238 62.055 63.200 0.155 0.000 0.867 188 S HN 0.535 nan 8.310 nan 0.000 0.449 189 L N 2.503 123.801 121.223 0.126 0.000 2.667 189 L HA 0.279 4.619 4.340 0.000 0.000 0.278 189 L C 1.624 178.541 176.870 0.079 0.000 1.217 189 L CA 0.789 55.706 54.840 0.129 0.000 0.935 189 L CB -0.259 41.853 42.059 0.089 0.000 1.193 189 L HN 0.707 nan 8.230 nan 0.000 0.493 190 G N 1.632 110.478 108.800 0.076 0.000 2.201 190 G HA2 -0.289 3.672 3.960 0.000 0.000 0.212 190 G HA3 -0.289 3.672 3.960 0.000 0.000 0.212 190 G C 0.634 175.550 174.900 0.027 0.000 0.994 190 G CA 0.502 45.630 45.100 0.046 0.000 0.644 190 G HN 0.719 nan 8.290 nan 0.000 0.508 191 T N -3.915 110.651 114.554 0.020 0.000 3.057 191 T HA 0.372 4.722 4.350 0.000 0.000 0.254 191 T C 0.643 175.317 174.700 -0.043 0.000 0.965 191 T CA 0.696 62.793 62.100 -0.005 0.000 0.978 191 T CB 0.463 69.330 68.868 -0.003 0.000 1.169 191 T HN 0.149 nan 8.240 nan 0.000 0.489 192 Q N 2.479 122.236 119.800 -0.072 0.000 2.274 192 Q HA 0.433 4.773 4.340 0.000 0.000 0.256 192 Q C -0.826 174.958 176.000 -0.360 0.000 0.927 192 Q CA 0.180 55.841 55.803 -0.237 0.000 0.939 192 Q CB 1.473 30.019 28.738 -0.321 0.000 1.201 192 Q HN 0.367 nan 8.270 nan 0.000 0.426 193 T N 4.173 118.533 114.554 -0.324 0.000 2.817 193 T HA 0.333 4.683 4.350 0.000 0.000 0.293 193 T C -0.664 173.813 174.700 -0.372 0.000 0.964 193 T CA 0.036 62.004 62.100 -0.220 0.000 1.085 193 T CB 0.047 68.861 68.868 -0.090 0.000 0.921 193 T HN 0.204 nan 8.240 nan 0.000 0.502 194 Y N 2.863 123.242 120.300 0.132 0.000 2.335 194 Y HA 0.590 5.140 4.550 0.000 0.000 0.338 194 Y C 0.327 176.392 175.900 0.275 0.000 0.977 194 Y CA -1.243 57.007 58.100 0.249 0.000 1.114 194 Y CB 1.031 39.641 38.460 0.250 0.000 1.182 194 Y HN 0.447 nan 8.280 nan 0.000 0.463 195 I N 3.898 124.703 120.570 0.391 0.000 2.517 195 I HA 0.231 4.401 4.170 0.000 0.000 0.280 195 I C -0.647 175.362 176.117 -0.180 0.000 1.061 195 I CA -0.851 60.508 61.300 0.098 0.000 1.091 195 I CB 0.922 38.940 38.000 0.031 0.000 1.205 195 I HN 0.635 nan 8.210 nan 0.000 0.459 196 c N 2.625 120.801 118.600 -0.707 0.000 2.648 196 c HA 0.357 4.927 4.570 0.000 0.000 0.419 196 c C 0.380 174.129 174.090 -0.567 0.000 1.352 196 c CA -0.617 54.958 56.329 -1.257 0.000 1.816 196 c CB -1.248 40.362 42.510 -1.501 0.000 2.598 196 c HN 0.757 nan 8.230 nan 0.000 0.598 197 N N 2.053 120.477 118.700 -0.460 0.000 2.457 197 N HA 0.520 5.261 4.740 0.000 0.000 0.250 197 N C -0.815 174.545 175.510 -0.250 0.000 0.982 197 N CA -0.451 52.441 53.050 -0.264 0.000 0.941 197 N CB 1.448 39.834 38.487 -0.169 0.000 1.120 197 N HN 0.652 nan 8.380 nan 0.000 0.505 198 V N 2.304 122.089 119.914 -0.215 0.000 2.427 198 V HA 0.345 4.465 4.120 0.000 0.000 0.286 198 V C -0.024 175.988 176.094 -0.136 0.000 1.034 198 V CA -0.794 61.392 62.300 -0.190 0.000 0.893 198 V CB 1.258 32.959 31.823 -0.203 0.000 0.982 198 V HN 0.748 nan 8.190 nan 0.000 0.452 199 N N 2.617 121.247 118.700 -0.116 0.000 2.399 199 N HA 0.319 5.059 4.740 0.000 0.000 0.284 199 N C -1.220 174.272 175.510 -0.030 0.000 1.025 199 N CA -0.546 52.463 53.050 -0.068 0.000 0.885 199 N CB 1.296 39.746 38.487 -0.062 0.000 1.339 199 N HN 0.931 nan 8.380 nan 0.000 0.487 200 H N 4.686 123.675 119.070 -0.135 0.000 2.697 200 H HA 0.168 4.724 4.556 0.000 0.000 0.270 200 H C 0.479 175.762 175.328 -0.076 0.000 1.188 200 H CA -0.655 55.315 56.048 -0.130 0.000 1.322 200 H CB 0.828 30.512 29.762 -0.129 0.000 1.405 200 H HN 0.539 nan 8.280 nan 0.000 0.502 201 K N 3.289 123.584 120.400 -0.175 0.000 2.034 201 K HA -0.116 4.204 4.320 0.000 0.000 0.214 201 K C -0.950 175.475 176.600 -0.291 0.000 1.051 201 K CA 1.271 57.444 56.287 -0.190 0.000 0.931 201 K CB -1.207 31.218 32.500 -0.125 0.000 0.715 201 K HN 0.547 nan 8.250 nan 0.000 0.446 202 P HA -0.086 nan 4.420 nan 0.000 0.219 202 P C 1.068 178.203 177.300 -0.276 0.000 1.146 202 P CA 1.472 64.359 63.100 -0.354 0.000 0.808 202 P CB -0.019 31.458 31.700 -0.371 0.000 0.779 203 S N -2.907 112.584 115.700 -0.348 0.000 2.540 203 S HA 0.136 4.606 4.470 0.000 0.000 0.218 203 S C 0.435 175.000 174.600 -0.059 0.000 0.977 203 S CA -0.283 57.859 58.200 -0.097 0.000 0.918 203 S CB -1.129 62.108 63.200 0.063 0.000 0.806 203 S HN 0.011 nan 8.310 nan 0.000 0.496 204 N N 1.220 119.859 118.700 -0.101 0.000 2.738 204 N HA -0.122 4.618 4.740 0.000 0.000 0.249 204 N C -1.258 174.234 175.510 -0.030 0.000 1.047 204 N CA 1.180 54.194 53.050 -0.060 0.000 0.707 204 N CB -1.661 36.801 38.487 -0.043 0.000 0.937 204 N HN 0.570 nan 8.380 nan 0.000 0.545 205 T N -0.504 114.039 114.554 -0.018 0.000 2.833 205 T HA 0.360 4.710 4.350 0.000 0.000 0.297 205 T C 0.014 174.710 174.700 -0.007 0.000 1.015 205 T CA -0.782 61.321 62.100 0.006 0.000 0.963 205 T CB 1.828 70.728 68.868 0.053 0.000 0.955 205 T HN 0.045 nan 8.240 nan 0.000 0.449 206 K N 2.139 122.524 120.400 -0.025 0.000 2.156 206 K HA 0.736 5.056 4.320 0.000 0.000 0.271 206 K C -1.046 175.523 176.600 -0.051 0.000 0.995 206 K CA -0.803 55.459 56.287 -0.042 0.000 0.890 206 K CB 1.692 34.167 32.500 -0.042 0.000 1.073 206 K HN 0.331 nan 8.250 nan 0.000 0.454 207 V N 3.300 123.169 119.914 -0.074 0.000 2.711 207 V HA 0.190 4.310 4.120 0.000 0.000 0.304 207 V C -1.350 174.679 176.094 -0.108 0.000 1.097 207 V CA -1.018 61.231 62.300 -0.085 0.000 0.906 207 V CB 2.187 33.950 31.823 -0.099 0.000 1.015 207 V HN 0.759 nan 8.190 nan 0.000 0.427 208 D N 3.597 123.941 120.400 -0.093 0.000 2.278 208 D HA 0.590 5.230 4.640 0.000 0.000 0.245 208 D C -0.552 175.695 176.300 -0.088 0.000 1.052 208 D CA -0.601 53.336 54.000 -0.105 0.000 0.834 208 D CB 2.613 43.367 40.800 -0.077 0.000 1.194 208 D HN 0.312 nan 8.370 nan 0.000 0.481 209 K N 1.320 121.657 120.400 -0.105 0.000 2.545 209 K HA 0.223 4.543 4.320 0.000 0.000 0.252 209 K C -0.532 176.061 176.600 -0.011 0.000 0.948 209 K CA -0.602 55.651 56.287 -0.055 0.000 0.827 209 K CB 1.380 33.843 32.500 -0.062 0.000 1.128 209 K HN 0.066 nan 8.250 nan 0.000 0.429 210 K N 2.238 122.657 120.400 0.032 0.000 2.401 210 K HA 0.206 4.526 4.320 0.000 0.000 0.278 210 K C -0.781 175.896 176.600 0.128 0.000 1.018 210 K CA -0.216 56.123 56.287 0.086 0.000 0.981 210 K CB 0.769 33.310 32.500 0.067 0.000 0.933 210 K HN 0.308 nan 8.250 nan 0.000 0.477 211 V N 3.945 123.982 119.914 0.206 0.000 2.376 211 V HA 0.266 4.386 4.120 0.000 0.000 0.287 211 V C -0.267 175.947 176.094 0.201 0.000 1.015 211 V CA -0.690 61.742 62.300 0.220 0.000 0.834 211 V CB 1.236 33.252 31.823 0.321 0.000 1.001 211 V HN 0.760 nan 8.190 nan 0.000 0.428 212 E N 4.357 124.642 120.200 0.140 0.000 2.244 212 E HA 0.588 4.939 4.350 0.000 0.000 0.266 212 E C -2.284 174.370 176.600 0.090 0.000 0.914 212 E CA -1.808 54.661 56.400 0.115 0.000 0.794 212 E CB 2.306 32.059 29.700 0.088 0.000 1.210 212 E HN 0.504 nan 8.360 nan 0.000 0.414 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.133 63.100 0.055 0.000 0.800 213 P CB 0.000 31.730 31.700 0.051 0.000 0.726