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 3nzj_1_J DATA FIRST_RESID -1 DATA SEQUENCE MXDIILGIRV QKSVILASSK AVTRGISVLK DSDDKTRQLS PHTLMSFAGE DATA SEQUENCE AGDTVQFAEY IQANIQLYSI REDYELSPQA VSSFVRQELA KRSRRPYQVN DATA SEQUENCE VLIGGYDNKP ELYQIDYLGT KVELPYGAHG YSGFYTFSLL DHHYRPDMTT DATA SEQUENCE EEGLDLLKLC VQELEKRMPM DFKGVIVKIV DKDXGIRQVD DFQAQ 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 0.000 176.350 176.300 0.084 0.000 1.140 -1 M CA 0.000 55.355 55.300 0.092 0.000 0.988 -1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 I N 1.567 122.064 120.570 -0.122 0.000 2.315 2 I HA 0.345 4.515 4.170 0.000 0.000 0.291 2 I C -0.188 175.841 176.117 -0.148 0.000 1.006 2 I CA -0.317 60.855 61.300 -0.214 0.000 1.265 2 I CB 0.630 38.316 38.000 -0.524 0.000 1.387 2 I HN 0.260 nan 8.210 nan 0.000 0.475 3 I N 8.112 128.627 120.570 -0.092 0.000 2.468 3 I HA 0.445 4.615 4.170 0.000 0.000 0.284 3 I C -0.258 175.818 176.117 -0.069 0.000 1.038 3 I CA -0.366 60.900 61.300 -0.057 0.000 1.083 3 I CB 1.746 39.770 38.000 0.039 0.000 1.223 3 I HN 0.336 nan 8.210 nan 0.000 0.443 4 L N 5.007 126.177 121.223 -0.087 0.000 2.370 4 L HA 0.941 5.281 4.340 0.000 0.000 0.266 4 L C 0.179 177.024 176.870 -0.042 0.000 1.002 4 L CA -0.640 54.153 54.840 -0.079 0.000 0.818 4 L CB 2.683 44.681 42.059 -0.102 0.000 1.325 4 L HN 0.641 nan 8.230 nan 0.000 0.418 5 G N 1.684 110.482 108.800 -0.002 0.000 2.706 5 G HA2 0.729 4.689 3.960 0.000 0.000 0.297 5 G HA3 0.729 4.689 3.960 0.000 0.000 0.297 5 G C -2.048 172.894 174.900 0.070 0.000 1.403 5 G CA -0.371 44.742 45.100 0.023 0.000 0.954 5 G HN 0.559 nan 8.290 nan 0.000 0.500 6 I N 0.748 121.363 120.570 0.075 0.000 2.680 6 I HA 0.590 4.760 4.170 0.000 0.000 0.291 6 I C -0.761 175.432 176.117 0.126 0.000 1.244 6 I CA -1.069 60.306 61.300 0.125 0.000 1.042 6 I CB 1.960 40.049 38.000 0.149 0.000 1.277 6 I HN 0.572 nan 8.210 nan 0.000 0.423 7 R N 7.672 128.253 120.500 0.135 0.000 2.229 7 R HA 0.639 4.979 4.340 0.000 0.000 0.332 7 R C -0.857 175.602 176.300 0.265 0.000 0.989 7 R CA -0.484 55.700 56.100 0.139 0.000 0.842 7 R CB 1.202 31.533 30.300 0.052 0.000 1.119 7 R HN 0.571 nan 8.270 nan 0.000 0.456 8 V N 1.543 121.580 119.914 0.205 0.000 4.251 8 V HA 0.384 4.504 4.120 0.000 0.000 0.277 8 V C -0.003 176.164 176.094 0.122 0.000 1.292 8 V CA -0.849 61.558 62.300 0.180 0.000 0.841 8 V CB 0.157 32.051 31.823 0.119 0.000 1.273 8 V HN 0.736 nan 8.190 nan 0.000 0.441 9 Q N 0.443 120.289 119.800 0.076 0.000 2.244 9 Q HA 0.162 4.502 4.340 0.000 0.000 0.278 9 Q C 0.749 176.809 176.000 0.099 0.000 1.093 9 Q CA 1.027 56.869 55.803 0.065 0.000 0.916 9 Q CB -0.157 28.605 28.738 0.040 0.000 1.159 9 Q HN 0.702 nan 8.270 nan 0.000 0.384 10 K N 1.325 121.692 120.400 -0.054 0.000 6.552 10 K HA -0.365 3.955 4.320 0.000 0.000 0.431 10 K C 0.229 176.782 176.600 -0.078 0.000 0.629 10 K CA 2.349 58.599 56.287 -0.062 0.000 1.394 10 K CB -1.636 30.814 32.500 -0.083 0.000 0.877 10 K HN 0.832 nan 8.250 nan 0.000 0.885 11 S N 0.168 115.988 115.700 0.200 0.000 2.718 11 S HA 0.624 5.094 4.470 0.000 0.000 0.300 11 S C -0.284 174.404 174.600 0.148 0.000 1.117 11 S CA -1.048 57.268 58.200 0.195 0.000 1.002 11 S CB 2.361 65.632 63.200 0.119 0.000 1.092 11 S HN 0.150 nan 8.310 nan 0.000 0.542 12 V N 1.532 121.525 119.914 0.132 0.000 2.540 12 V HA 0.508 4.628 4.120 0.000 0.000 0.302 12 V C -1.105 175.033 176.094 0.074 0.000 1.035 12 V CA -0.654 61.704 62.300 0.096 0.000 0.873 12 V CB 1.146 33.021 31.823 0.086 0.000 0.992 12 V HN 0.796 nan 8.190 nan 0.000 0.428 13 I N 5.560 126.167 120.570 0.062 0.000 2.377 13 I HA 0.479 4.649 4.170 0.000 0.000 0.293 13 I C -0.234 175.886 176.117 0.005 0.000 0.987 13 I CA -0.247 61.071 61.300 0.031 0.000 1.185 13 I CB 1.533 39.552 38.000 0.033 0.000 1.341 13 I HN 0.358 nan 8.210 nan 0.000 0.455 14 L N 5.621 126.831 121.223 -0.023 0.000 2.341 14 L HA 0.854 5.194 4.340 0.000 0.000 0.278 14 L C -0.251 176.558 176.870 -0.102 0.000 1.005 14 L CA -0.754 54.059 54.840 -0.045 0.000 0.818 14 L CB 1.755 43.796 42.059 -0.029 0.000 1.259 14 L HN 0.701 nan 8.230 nan 0.000 0.418 15 A N 2.356 125.101 122.820 -0.124 0.000 2.330 15 A HA 0.826 5.146 4.320 0.000 0.000 0.313 15 A C -0.702 176.790 177.584 -0.153 0.000 1.124 15 A CA -0.407 51.520 52.037 -0.184 0.000 0.774 15 A CB 1.456 20.314 19.000 -0.235 0.000 1.198 15 A HN 0.595 nan 8.150 nan 0.000 0.465 16 S N 1.147 116.759 115.700 -0.147 0.000 2.571 16 S HA 0.562 5.032 4.470 0.000 0.000 0.284 16 S C 0.101 174.652 174.600 -0.082 0.000 1.128 16 S CA -0.500 57.621 58.200 -0.132 0.000 0.970 16 S CB 1.628 64.732 63.200 -0.159 0.000 1.039 16 S HN 1.253 nan 8.310 nan 0.000 0.485 17 S N 2.367 118.028 115.700 -0.065 0.000 2.566 17 S HA 0.196 4.666 4.470 0.000 0.000 0.280 17 S C 0.517 175.161 174.600 0.074 0.000 1.343 17 S CA -0.321 57.922 58.200 0.072 0.000 1.036 17 S CB 0.471 63.721 63.200 0.084 0.000 0.866 17 S HN 0.734 nan 8.310 nan 0.000 0.526 18 K N 0.583 121.057 120.400 0.123 0.000 2.367 18 K HA 0.255 4.575 4.320 0.000 0.000 0.194 18 K C 0.723 177.366 176.600 0.072 0.000 1.027 18 K CA 0.291 56.621 56.287 0.072 0.000 1.075 18 K CB 0.260 32.796 32.500 0.061 0.000 0.845 18 K HN 0.746 nan 8.250 nan 0.000 0.529 19 A N 1.338 124.218 122.820 0.101 0.000 2.371 19 A HA 0.400 4.720 4.320 0.000 0.000 0.257 19 A C -0.261 177.368 177.584 0.074 0.000 1.089 19 A CA -0.242 51.844 52.037 0.082 0.000 0.794 19 A CB 0.734 19.792 19.000 0.096 0.000 1.029 19 A HN -0.014 nan 8.150 nan 0.000 0.488 20 V N 2.535 122.485 119.914 0.061 0.000 2.419 20 V HA 0.384 4.504 4.120 0.000 0.000 0.287 20 V C -0.291 175.834 176.094 0.051 0.000 1.017 20 V CA -0.320 62.015 62.300 0.059 0.000 0.844 20 V CB 1.581 33.438 31.823 0.057 0.000 1.011 20 V HN 0.954 nan 8.190 nan 0.000 0.429 21 T N 5.565 120.151 114.554 0.053 0.000 2.779 21 T HA 0.570 4.920 4.350 0.000 0.000 0.280 21 T C -0.273 174.450 174.700 0.039 0.000 0.987 21 T CA -0.724 61.403 62.100 0.045 0.000 0.966 21 T CB 1.226 70.124 68.868 0.050 0.000 0.933 21 T HN 0.336 nan 8.240 nan 0.000 0.442 22 R N 2.479 122.998 120.500 0.032 0.000 2.358 22 R HA 0.579 4.919 4.340 0.000 0.000 0.309 22 R C 1.036 177.350 176.300 0.023 0.000 1.026 22 R CA -0.078 56.038 56.100 0.027 0.000 0.909 22 R CB 0.747 31.063 30.300 0.025 0.000 1.153 22 R HN 1.030 nan 8.270 nan 0.000 0.515 23 G N 2.949 111.763 108.800 0.023 0.000 2.687 23 G HA2 -0.388 3.572 3.960 0.000 0.000 0.303 23 G HA3 -0.388 3.572 3.960 0.000 0.000 0.303 23 G C 0.726 175.637 174.900 0.019 0.000 1.209 23 G CA 0.485 45.597 45.100 0.019 0.000 0.968 23 G HN 0.560 nan 8.290 nan 0.000 0.549 24 I N 1.545 122.124 120.570 0.015 0.000 3.860 24 I HA 0.464 4.634 4.170 0.000 0.000 0.319 24 I C 0.426 176.551 176.117 0.013 0.000 1.279 24 I CA 0.936 62.244 61.300 0.013 0.000 1.220 24 I CB 0.129 38.135 38.000 0.010 0.000 1.027 24 I HN 0.289 nan 8.210 nan 0.000 0.428 25 S N 0.036 115.745 115.700 0.016 0.000 2.513 25 S HA 0.463 4.933 4.470 0.000 0.000 0.299 25 S C -0.486 174.126 174.600 0.019 0.000 1.087 25 S CA -0.565 57.644 58.200 0.015 0.000 1.012 25 S CB 2.319 65.527 63.200 0.013 0.000 1.044 25 S HN -0.114 nan 8.310 nan 0.000 0.485 26 V N 4.580 124.504 119.914 0.018 0.000 2.356 26 V HA 0.146 4.266 4.120 0.000 0.000 0.258 26 V C 1.121 177.227 176.094 0.021 0.000 1.065 26 V CA -0.032 62.281 62.300 0.022 0.000 0.935 26 V CB -0.218 31.615 31.823 0.017 0.000 1.061 26 V HN 0.846 nan 8.190 nan 0.000 0.484 27 L N 2.890 124.128 121.223 0.025 0.000 2.217 27 L HA 0.118 4.458 4.340 0.000 0.000 0.211 27 L C 1.123 178.008 176.870 0.025 0.000 1.107 27 L CA 1.236 56.091 54.840 0.024 0.000 0.783 27 L CB -0.130 41.945 42.059 0.027 0.000 0.919 27 L HN 0.541 nan 8.230 nan 0.000 0.442 28 K N -0.040 120.377 120.400 0.029 0.000 2.546 28 K HA 0.138 4.458 4.320 0.000 0.000 0.264 28 K C -1.390 175.229 176.600 0.031 0.000 0.937 28 K CA -0.408 55.897 56.287 0.029 0.000 0.833 28 K CB 1.777 34.298 32.500 0.035 0.000 1.378 28 K HN -0.096 nan 8.250 nan 0.000 0.432 29 D N 0.574 120.990 120.400 0.026 0.000 2.650 29 D HA 0.054 4.694 4.640 0.000 0.000 0.265 29 D C -0.254 176.063 176.300 0.028 0.000 1.339 29 D CA -0.224 53.791 54.000 0.026 0.000 0.816 29 D CB 0.386 41.193 40.800 0.013 0.000 1.091 29 D HN 0.318 nan 8.370 nan 0.000 0.483 30 S N -1.207 114.511 115.700 0.030 0.000 3.025 30 S HA 0.182 4.652 4.470 0.000 0.000 0.251 30 S C -0.499 174.118 174.600 0.030 0.000 0.954 30 S CA -0.845 57.372 58.200 0.029 0.000 1.092 30 S CB -0.117 63.098 63.200 0.025 0.000 1.079 30 S HN 0.013 nan 8.310 nan 0.000 0.543 31 D N 2.313 122.733 120.400 0.034 0.000 2.348 31 D HA 0.294 4.934 4.640 0.000 0.000 0.253 31 D C -0.758 175.551 176.300 0.016 0.000 1.161 31 D CA 0.299 54.320 54.000 0.036 0.000 0.876 31 D CB 0.845 41.673 40.800 0.048 0.000 1.160 31 D HN 0.192 nan 8.370 nan 0.000 0.459 32 D N 3.231 123.641 120.400 0.016 0.000 2.428 32 D HA 0.123 4.763 4.640 0.000 0.000 0.221 32 D C -0.579 175.688 176.300 -0.054 0.000 1.123 32 D CA -0.445 53.545 54.000 -0.016 0.000 0.869 32 D CB 0.564 41.367 40.800 0.006 0.000 1.032 32 D HN 0.288 nan 8.370 nan 0.000 0.506 33 K N 2.476 122.762 120.400 -0.191 0.000 3.006 33 K HA 0.198 4.518 4.320 0.000 0.000 0.262 33 K C -0.069 175.971 176.600 -0.934 0.000 1.289 33 K CA -0.121 55.838 56.287 -0.546 0.000 1.245 33 K CB 0.519 32.729 32.500 -0.484 0.000 1.614 33 K HN 0.184 nan 8.250 nan 0.000 0.322 34 T N -0.063 114.243 114.554 -0.412 0.000 2.889 34 T HA 0.432 4.782 4.350 0.000 0.000 0.315 34 T C -1.725 173.094 174.700 0.198 0.000 1.291 34 T CA -0.903 61.108 62.100 -0.148 0.000 1.028 34 T CB 1.080 69.885 68.868 -0.106 0.000 1.235 34 T HN 0.108 nan 8.240 nan 0.000 0.491 35 R N 2.479 123.130 120.500 0.253 0.000 2.564 35 R HA 0.311 4.651 4.340 0.000 0.000 0.284 35 R C -0.889 175.472 176.300 0.102 0.000 1.031 35 R CA -0.756 55.454 56.100 0.183 0.000 0.904 35 R CB 1.854 32.267 30.300 0.189 0.000 1.199 35 R HN 0.776 nan 8.270 nan 0.000 0.443 36 Q N 3.664 123.498 119.800 0.056 0.000 2.295 36 Q HA 0.196 4.536 4.340 0.000 0.000 0.259 36 Q C 0.195 176.205 176.000 0.017 0.000 0.976 36 Q CA -0.047 55.773 55.803 0.029 0.000 0.923 36 Q CB 0.774 29.517 28.738 0.008 0.000 1.185 36 Q HN 0.653 nan 8.270 nan 0.000 0.410 37 L N 2.346 123.579 121.223 0.015 0.000 2.249 37 L HA 0.128 4.468 4.340 0.000 0.000 0.207 37 L C 0.733 177.592 176.870 -0.019 0.000 1.090 37 L CA 0.401 55.235 54.840 -0.010 0.000 0.802 37 L CB -0.034 42.020 42.059 -0.009 0.000 0.947 37 L HN 0.725 nan 8.230 nan 0.000 0.453 38 S N -3.049 112.649 115.700 -0.003 0.000 2.588 38 S HA 0.358 4.828 4.470 0.000 0.000 0.269 38 S C -2.406 172.193 174.600 -0.000 0.000 1.157 38 S CA -1.050 57.151 58.200 0.002 0.000 0.824 38 S CB 1.415 64.620 63.200 0.008 0.000 1.126 38 S HN -0.259 nan 8.310 nan 0.000 0.464 39 P HA -0.146 nan 4.420 nan 0.000 0.218 39 P C 0.248 177.357 177.300 -0.319 0.000 1.146 39 P CA 1.749 64.765 63.100 -0.139 0.000 0.820 39 P CB -0.360 31.273 31.700 -0.113 0.000 0.778 40 H N -2.387 116.691 119.070 0.013 0.000 2.662 40 H HA 0.319 4.875 4.556 -0.000 0.000 0.268 40 H C -0.305 175.061 175.328 0.064 0.000 1.152 40 H CA 0.001 56.079 56.048 0.050 0.000 1.072 40 H CB 0.248 30.058 29.762 0.080 0.000 1.660 40 H HN -0.071 nan 8.280 nan 0.000 0.584 41 T N 1.440 116.057 114.554 0.105 0.000 2.937 41 T HA 0.390 4.740 4.350 0.000 0.000 0.297 41 T C -1.160 173.579 174.700 0.064 0.000 0.991 41 T CA -0.566 61.588 62.100 0.090 0.000 0.990 41 T CB 1.789 70.696 68.868 0.066 0.000 0.991 41 T HN 0.013 nan 8.240 nan 0.000 0.440 42 L N 3.471 124.740 121.223 0.076 0.000 2.346 42 L HA 0.836 5.176 4.340 0.000 0.000 0.274 42 L C -0.967 175.959 176.870 0.092 0.000 1.007 42 L CA -0.830 54.051 54.840 0.068 0.000 0.818 42 L CB 1.855 43.943 42.059 0.049 0.000 1.284 42 L HN 0.770 nan 8.230 nan 0.000 0.424 43 M N 3.729 123.395 119.600 0.111 0.000 2.259 43 M HA 0.578 5.058 4.480 0.000 0.000 0.304 43 M C -1.013 175.386 176.300 0.166 0.000 1.019 43 M CA -0.304 55.093 55.300 0.162 0.000 0.922 43 M CB 1.758 34.477 32.600 0.200 0.000 1.600 43 M HN 0.787 nan 8.290 nan 0.000 0.433 44 S N 3.799 119.557 115.700 0.097 0.000 2.638 44 S HA 0.927 5.397 4.470 0.000 0.000 0.298 44 S C -0.841 173.771 174.600 0.021 0.000 1.111 44 S CA -0.611 57.519 58.200 -0.116 0.000 1.027 44 S CB 1.364 64.495 63.200 -0.116 0.000 1.064 44 S HN 0.636 nan 8.310 nan 0.000 0.525 45 F N -1.978 118.020 119.950 0.081 0.000 2.654 45 F HA 0.943 5.470 4.527 0.000 0.000 0.308 45 F C -0.714 175.111 175.800 0.042 0.000 1.108 45 F CA -1.235 56.809 58.000 0.073 0.000 0.957 45 F CB 1.148 40.207 39.000 0.099 0.000 1.309 45 F HN 0.943 nan 8.300 nan 0.000 0.446 46 A N 0.867 123.819 122.820 0.220 0.000 2.594 46 A HA 1.002 5.322 4.320 0.000 0.000 0.295 46 A C -0.293 177.328 177.584 0.062 0.000 1.071 46 A CA -0.192 51.921 52.037 0.126 0.000 0.685 46 A CB 1.287 20.316 19.000 0.048 0.000 1.285 46 A HN 2.470 nan 8.150 nan 0.000 0.405 47 G N -0.002 108.824 108.800 0.044 0.000 2.439 47 G HA2 0.446 4.406 3.960 0.000 0.000 0.186 47 G HA3 0.446 4.406 3.960 0.000 0.000 0.186 47 G C -0.844 174.049 174.900 -0.011 0.000 1.260 47 G CA -0.009 45.076 45.100 -0.025 0.000 1.020 47 G HN 1.240 nan 8.290 nan 0.000 0.470 48 E N 1.372 121.547 120.200 -0.042 0.000 2.417 48 E HA 0.521 4.871 4.350 0.000 0.000 0.261 48 E C 1.538 178.147 176.600 0.015 0.000 1.000 48 E CA 1.303 57.687 56.400 -0.027 0.000 0.919 48 E CB 0.906 30.574 29.700 -0.053 0.000 0.955 48 E HN 1.450 nan 8.360 nan 0.000 0.455 49 A N 4.547 127.379 122.820 0.020 0.000 1.887 49 A HA -0.321 3.999 4.320 0.000 0.000 0.225 49 A C 1.940 179.552 177.584 0.046 0.000 1.464 49 A CA 2.807 54.866 52.037 0.036 0.000 0.717 49 A CB -1.627 17.389 19.000 0.026 0.000 0.848 49 A HN 0.794 nan 8.150 nan 0.000 0.477 50 G N -1.818 107.004 108.800 0.037 0.000 2.426 50 G HA2 -0.007 3.953 3.960 0.000 0.000 0.214 50 G HA3 -0.007 3.953 3.960 0.000 0.000 0.214 50 G C 1.035 175.974 174.900 0.064 0.000 1.156 50 G CA 1.076 46.203 45.100 0.044 0.000 0.802 50 G HN 0.497 nan 8.290 nan 0.000 0.534 51 D N 0.640 121.089 120.400 0.081 0.000 2.182 51 D HA -0.108 4.532 4.640 0.000 0.000 0.201 51 D C 2.450 178.821 176.300 0.119 0.000 0.986 51 D CA 1.250 55.353 54.000 0.171 0.000 0.847 51 D CB -0.557 40.347 40.800 0.173 0.000 0.942 51 D HN 0.168 nan 8.370 nan 0.000 0.467 52 T N 0.512 115.093 114.554 0.045 0.000 2.580 52 T HA -0.149 4.201 4.350 0.000 0.000 0.265 52 T C 2.150 176.670 174.700 -0.299 0.000 1.063 52 T CA 1.522 63.603 62.100 -0.030 0.000 1.170 52 T CB -0.312 68.627 68.868 0.120 0.000 0.863 52 T HN -0.050 nan 8.240 nan 0.000 0.418 53 V N 1.529 121.325 119.914 -0.197 0.000 2.379 53 V HA -0.111 4.009 4.120 0.000 0.000 0.245 53 V C 2.780 178.773 176.094 -0.168 0.000 1.044 53 V CA 1.402 63.544 62.300 -0.264 0.000 1.036 53 V CB -0.578 31.218 31.823 -0.045 0.000 0.664 53 V HN 0.444 nan 8.190 nan 0.000 0.453 54 Q N -0.861 118.921 119.800 -0.031 0.000 2.135 54 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 54 Q C 2.122 178.131 176.000 0.015 0.000 0.981 54 Q CA 2.085 57.916 55.803 0.047 0.000 0.856 54 Q CB -0.409 28.422 28.738 0.155 0.000 0.902 54 Q HN 0.711 nan 8.270 nan 0.000 0.425 55 F N 0.744 120.542 119.950 -0.253 0.000 2.128 55 F HA -0.109 4.418 4.527 0.000 0.000 0.295 55 F C 2.221 177.863 175.800 -0.263 0.000 1.100 55 F CA 1.173 58.896 58.000 -0.461 0.000 1.260 55 F CB -0.137 38.465 39.000 -0.663 0.000 1.009 55 F HN 0.039 nan 8.300 nan 0.000 0.476 56 A N 0.337 122.926 122.820 -0.385 0.000 1.883 56 A HA -0.240 4.080 4.320 0.000 0.000 0.217 56 A C 2.092 179.512 177.584 -0.274 0.000 1.186 56 A CA 2.084 53.863 52.037 -0.430 0.000 0.624 56 A CB -1.003 17.525 19.000 -0.786 0.000 0.822 56 A HN 0.559 nan 8.150 nan 0.000 0.444 57 E N -1.836 118.250 120.200 -0.190 0.000 2.110 57 E HA -0.201 4.149 4.350 0.000 0.000 0.193 57 E C 1.872 178.430 176.600 -0.070 0.000 0.988 57 E CA 1.365 57.712 56.400 -0.089 0.000 0.804 57 E CB -0.298 29.380 29.700 -0.036 0.000 0.745 57 E HN 0.801 nan 8.360 nan 0.000 0.458 58 Y N 1.480 121.656 120.300 -0.206 0.000 2.145 58 Y HA -0.230 4.320 4.550 0.000 0.000 0.286 58 Y C 1.975 177.763 175.900 -0.187 0.000 1.145 58 Y CA 1.247 59.244 58.100 -0.171 0.000 1.148 58 Y CB -0.094 38.255 38.460 -0.186 0.000 0.981 58 Y HN -0.045 nan 8.280 nan 0.000 0.507 59 I N 0.900 121.207 120.570 -0.438 0.000 2.226 59 I HA -0.310 3.860 4.170 0.000 0.000 0.245 59 I C 2.495 178.459 176.117 -0.255 0.000 1.100 59 I CA 1.733 62.796 61.300 -0.394 0.000 1.374 59 I CB -1.506 36.243 38.000 -0.417 0.000 1.057 59 I HN 0.438 nan 8.210 nan 0.000 0.413 60 Q N 0.957 120.641 119.800 -0.195 0.000 2.061 60 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 60 Q C 2.333 178.253 176.000 -0.133 0.000 0.984 60 Q CA 2.408 58.137 55.803 -0.123 0.000 0.846 60 Q CB -0.028 28.666 28.738 -0.073 0.000 0.902 60 Q HN 0.468 nan 8.270 nan 0.000 0.421 61 A N 0.808 123.540 122.820 -0.147 0.000 1.883 61 A HA -0.268 4.052 4.320 0.000 0.000 0.217 61 A C 1.750 179.235 177.584 -0.166 0.000 1.186 61 A CA 1.984 53.946 52.037 -0.127 0.000 0.624 61 A CB -0.917 18.024 19.000 -0.098 0.000 0.822 61 A HN 0.571 nan 8.150 nan 0.000 0.444 62 N N -0.188 118.348 118.700 -0.273 0.000 2.166 62 N HA -0.055 4.685 4.740 0.000 0.000 0.186 62 N C 1.514 176.857 175.510 -0.277 0.000 1.019 62 N CA 1.531 54.405 53.050 -0.294 0.000 0.856 62 N CB -0.201 38.048 38.487 -0.396 0.000 0.993 62 N HN 0.507 nan 8.380 nan 0.000 0.426 63 I N 0.500 120.912 120.570 -0.264 0.000 2.406 63 I HA -0.184 3.986 4.170 0.000 0.000 0.249 63 I C 1.797 177.865 176.117 -0.082 0.000 1.122 63 I CA 1.050 62.224 61.300 -0.211 0.000 1.431 63 I CB -0.553 37.331 38.000 -0.194 0.000 1.087 63 I HN 0.271 nan 8.210 nan 0.000 0.424 64 Q N 0.441 120.197 119.800 -0.075 0.000 2.170 64 Q HA -0.213 4.127 4.340 0.000 0.000 0.203 64 Q C 2.264 178.252 176.000 -0.021 0.000 0.976 64 Q CA 1.242 57.025 55.803 -0.035 0.000 0.858 64 Q CB -0.122 28.593 28.738 -0.038 0.000 0.907 64 Q HN 0.345 nan 8.270 nan 0.000 0.433 65 L N -0.435 120.764 121.223 -0.041 0.000 2.027 65 L HA -0.190 4.150 4.340 0.000 0.000 0.206 65 L C 2.103 178.959 176.870 -0.023 0.000 1.074 65 L CA 1.740 56.557 54.840 -0.039 0.000 0.745 65 L CB -0.678 41.347 42.059 -0.057 0.000 0.898 65 L HN 0.188 nan 8.230 nan 0.000 0.433 66 Y N -0.363 119.858 120.300 -0.132 0.000 2.165 66 Y HA -0.280 4.270 4.550 0.000 0.000 0.286 66 Y C 2.599 178.463 175.900 -0.060 0.000 1.155 66 Y CA 1.962 59.993 58.100 -0.115 0.000 1.164 66 Y CB -0.155 38.198 38.460 -0.178 0.000 0.978 66 Y HN 0.273 nan 8.280 nan 0.000 0.513 67 S N 0.366 116.183 115.700 0.195 0.000 2.370 67 S HA -0.186 4.284 4.470 0.000 0.000 0.226 67 S C 1.865 176.499 174.600 0.056 0.000 1.033 67 S CA 1.459 59.745 58.200 0.142 0.000 1.011 67 S CB -0.326 62.920 63.200 0.076 0.000 0.852 67 S HN 0.405 nan 8.310 nan 0.000 0.457 68 I N 1.383 121.959 120.570 0.010 0.000 2.252 68 I HA -0.073 4.097 4.170 0.000 0.000 0.245 68 I C 2.563 178.654 176.117 -0.044 0.000 1.102 68 I CA 1.145 62.438 61.300 -0.012 0.000 1.385 68 I CB -0.966 37.022 38.000 -0.019 0.000 1.064 68 I HN 0.284 nan 8.210 nan 0.000 0.414 69 R N 0.759 121.202 120.500 -0.094 0.000 2.096 69 R HA -0.194 4.146 4.340 0.000 0.000 0.235 69 R C 1.722 177.929 176.300 -0.156 0.000 1.127 69 R CA 1.545 57.559 56.100 -0.142 0.000 0.968 69 R CB 0.154 30.324 30.300 -0.218 0.000 0.861 69 R HN 0.147 nan 8.270 nan 0.000 0.440 70 E N -0.194 119.903 120.200 -0.171 0.000 2.460 70 E HA -0.007 4.343 4.350 0.000 0.000 0.200 70 E C -0.514 176.102 176.600 0.027 0.000 1.011 70 E CA 0.316 56.648 56.400 -0.114 0.000 0.912 70 E CB 0.423 30.017 29.700 -0.177 0.000 0.953 70 E HN 0.245 nan 8.360 nan 0.000 0.494 71 D N -0.546 119.886 120.400 0.053 0.000 2.708 71 D HA -0.276 4.364 4.640 0.000 0.000 0.236 71 D C -1.307 175.121 176.300 0.212 0.000 1.146 71 D CA 0.659 54.715 54.000 0.093 0.000 0.662 71 D CB -1.190 39.645 40.800 0.058 0.000 1.059 71 D HN 0.226 nan 8.370 nan 0.000 0.428 72 Y N -0.409 119.922 120.300 0.052 0.000 2.625 72 Y HA 0.490 5.040 4.550 0.000 0.000 0.338 72 Y C -1.012 174.951 175.900 0.105 0.000 1.123 72 Y CA -1.147 56.998 58.100 0.075 0.000 1.046 72 Y CB 1.486 40.001 38.460 0.091 0.000 1.299 72 Y HN -0.008 nan 8.280 nan 0.000 0.464 73 E N 3.898 123.909 120.200 -0.315 0.000 2.145 73 E HA 0.418 4.768 4.350 0.000 0.000 0.270 73 E C -1.343 175.120 176.600 -0.228 0.000 0.906 73 E CA -0.560 55.724 56.400 -0.192 0.000 0.761 73 E CB 0.885 30.477 29.700 -0.180 0.000 1.116 73 E HN 0.696 nan 8.360 nan 0.000 0.408 74 L N 3.355 124.499 121.223 -0.132 0.000 2.485 74 L HA 0.048 4.388 4.340 0.000 0.000 0.275 74 L C 0.731 177.523 176.870 -0.130 0.000 1.207 74 L CA -0.009 54.728 54.840 -0.171 0.000 0.855 74 L CB 0.704 42.531 42.059 -0.387 0.000 1.114 74 L HN 0.647 nan 8.230 nan 0.000 0.485 75 S N 2.455 118.104 115.700 -0.085 0.000 2.579 75 S HA 0.142 4.612 4.470 0.000 0.000 0.275 75 S C -1.825 172.745 174.600 -0.049 0.000 1.345 75 S CA -1.090 57.077 58.200 -0.056 0.000 1.031 75 S CB 0.939 64.125 63.200 -0.023 0.000 0.892 75 S HN 0.424 nan 8.310 nan 0.000 0.529 76 P HA -0.162 nan 4.420 nan 0.000 0.216 76 P C 1.816 179.076 177.300 -0.067 0.000 1.153 76 P CA 1.027 64.151 63.100 0.041 0.000 0.858 76 P CB 0.006 31.803 31.700 0.161 0.000 0.789 77 Q N -0.287 119.490 119.800 -0.038 0.000 2.124 77 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 77 Q C 1.977 177.856 176.000 -0.202 0.000 0.977 77 Q CA 2.046 57.739 55.803 -0.185 0.000 0.850 77 Q CB -0.756 27.991 28.738 0.015 0.000 0.901 77 Q HN 0.114 nan 8.270 nan 0.000 0.429 78 A N -0.159 122.590 122.820 -0.118 0.000 1.898 78 A HA -0.102 4.218 4.320 0.000 0.000 0.216 78 A C 2.352 179.872 177.584 -0.107 0.000 1.181 78 A CA 1.528 53.501 52.037 -0.107 0.000 0.620 78 A CB -0.688 18.241 19.000 -0.119 0.000 0.819 78 A HN 0.243 nan 8.150 nan 0.000 0.442 79 V N 1.029 120.867 119.914 -0.126 0.000 2.343 79 V HA -0.239 3.881 4.120 0.000 0.000 0.247 79 V C 3.032 179.103 176.094 -0.039 0.000 1.051 79 V CA 2.376 64.632 62.300 -0.074 0.000 1.036 79 V CB -0.879 30.898 31.823 -0.076 0.000 0.654 79 V HN 0.826 nan 8.190 nan 0.000 0.451 80 S N -0.553 115.027 115.700 -0.201 0.000 2.383 80 S HA -0.188 4.282 4.470 0.000 0.000 0.227 80 S C 2.059 176.557 174.600 -0.170 0.000 1.026 80 S CA 1.731 59.765 58.200 -0.276 0.000 0.981 80 S CB -0.498 62.199 63.200 -0.838 0.000 0.818 80 S HN 0.484 nan 8.310 nan 0.000 0.472 81 S N 1.089 116.697 115.700 -0.153 0.000 2.383 81 S HA 0.067 4.537 4.470 0.000 0.000 0.227 81 S C 1.321 175.920 174.600 -0.002 0.000 1.026 81 S CA 1.175 59.332 58.200 -0.071 0.000 0.981 81 S CB -0.611 62.558 63.200 -0.053 0.000 0.818 81 S HN 0.651 nan 8.310 nan 0.000 0.472 82 F N 2.211 122.107 119.950 -0.090 0.000 2.134 82 F HA -0.113 4.414 4.527 0.000 0.000 0.299 82 F C 2.053 177.845 175.800 -0.012 0.000 1.097 82 F CA 1.051 59.017 58.000 -0.056 0.000 1.264 82 F CB -0.319 38.624 39.000 -0.096 0.000 1.001 82 F HN -0.050 nan 8.300 nan 0.000 0.479 83 V N 1.112 121.008 119.914 -0.029 0.000 2.427 83 V HA -0.264 3.856 4.120 0.000 0.000 0.248 83 V C 2.590 178.677 176.094 -0.012 0.000 1.051 83 V CA 2.147 64.433 62.300 -0.024 0.000 1.048 83 V CB -0.776 31.113 31.823 0.110 0.000 0.666 83 V HN 0.333 nan 8.190 nan 0.000 0.456 84 R N -0.272 120.207 120.500 -0.035 0.000 2.075 84 R HA -0.213 4.127 4.340 0.000 0.000 0.232 84 R C 2.420 178.687 176.300 -0.056 0.000 1.126 84 R CA 1.960 58.042 56.100 -0.029 0.000 0.963 84 R CB -0.198 30.082 30.300 -0.034 0.000 0.858 84 R HN 0.605 nan 8.270 nan 0.000 0.435 85 Q N 0.041 119.780 119.800 -0.102 0.000 2.084 85 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 85 Q C 1.644 177.583 176.000 -0.101 0.000 0.978 85 Q CA 1.432 57.173 55.803 -0.102 0.000 0.844 85 Q CB 0.179 28.848 28.738 -0.116 0.000 0.898 85 Q HN 0.272 nan 8.270 nan 0.000 0.426 86 E N 0.390 120.491 120.200 -0.165 0.000 2.077 86 E HA -0.164 4.186 4.350 0.000 0.000 0.193 86 E C 2.076 178.731 176.600 0.091 0.000 0.989 86 E CA 0.885 57.268 56.400 -0.029 0.000 0.800 86 E CB -0.152 29.538 29.700 -0.015 0.000 0.746 86 E HN 0.440 nan 8.360 nan 0.000 0.452 87 L N 0.256 121.510 121.223 0.052 0.000 2.109 87 L HA -0.073 4.267 4.340 0.000 0.000 0.207 87 L C 2.471 179.327 176.870 -0.023 0.000 1.086 87 L CA 0.936 55.761 54.840 -0.024 0.000 0.760 87 L CB -0.411 41.593 42.059 -0.092 0.000 0.910 87 L HN 0.041 nan 8.230 nan 0.000 0.437 88 A N -0.200 122.602 122.820 -0.030 0.000 1.969 88 A HA -0.143 4.177 4.320 0.000 0.000 0.218 88 A C 1.337 178.910 177.584 -0.018 0.000 1.169 88 A CA 0.901 52.916 52.037 -0.037 0.000 0.635 88 A CB -0.339 18.638 19.000 -0.039 0.000 0.810 88 A HN 0.245 nan 8.150 nan 0.000 0.445 89 K N 0.322 120.722 120.400 0.000 0.000 2.054 89 K HA 0.234 4.554 4.320 0.000 0.000 0.242 89 K C -0.037 176.573 176.600 0.017 0.000 1.157 89 K CA -0.078 56.215 56.287 0.011 0.000 1.079 89 K CB -0.202 32.314 32.500 0.026 0.000 1.331 89 K HN 0.395 nan 8.250 nan 0.000 0.317 90 R N -0.551 119.941 120.500 -0.014 0.000 3.946 90 R HA -0.211 4.129 4.340 0.000 0.000 0.329 90 R C 0.287 176.576 176.300 -0.020 0.000 1.209 90 R CA 1.021 57.112 56.100 -0.015 0.000 0.909 90 R CB -2.088 28.203 30.300 -0.015 0.000 1.355 90 R HN 0.689 nan 8.270 nan 0.000 0.539 91 S N -1.140 114.543 115.700 -0.028 0.000 2.719 91 S HA 0.368 4.838 4.470 0.000 0.000 0.285 91 S C 1.117 175.687 174.600 -0.051 0.000 1.137 91 S CA -0.600 57.575 58.200 -0.042 0.000 1.012 91 S CB 1.957 65.120 63.200 -0.061 0.000 1.134 91 S HN 0.323 nan 8.310 nan 0.000 0.544 92 R N 0.307 120.772 120.500 -0.059 0.000 2.083 92 R HA -0.001 4.339 4.340 0.000 0.000 0.237 92 R C 0.730 176.987 176.300 -0.071 0.000 1.137 92 R CA 1.274 57.340 56.100 -0.058 0.000 0.951 92 R CB -0.053 30.211 30.300 -0.059 0.000 0.851 92 R HN 0.702 nan 8.270 nan 0.000 0.434 93 R N 0.846 121.282 120.500 -0.107 0.000 2.521 93 R HA 0.328 4.668 4.340 0.000 0.000 0.295 93 R C -2.620 173.570 176.300 -0.182 0.000 1.183 93 R CA -1.918 54.107 56.100 -0.125 0.000 0.957 93 R CB 1.674 31.894 30.300 -0.133 0.000 1.171 93 R HN 0.066 nan 8.270 nan 0.000 0.494 94 P HA 0.001 nan 4.420 nan 0.000 0.269 94 P C -1.133 176.095 177.300 -0.119 0.000 1.209 94 P CA -0.043 62.998 63.100 -0.099 0.000 0.776 94 P CB 0.378 32.082 31.700 0.006 0.000 0.876 95 Y N 1.211 121.458 120.300 -0.089 0.000 2.480 95 Y HA 0.088 4.638 4.550 -0.000 0.000 0.341 95 Y C 1.202 177.007 175.900 -0.158 0.000 1.031 95 Y CA 0.570 58.581 58.100 -0.149 0.000 1.295 95 Y CB 0.205 38.498 38.460 -0.279 0.000 1.162 95 Y HN 0.288 nan 8.280 nan 0.000 0.523 96 Q N 3.587 123.375 119.800 -0.020 0.000 2.810 96 Q HA 0.397 4.737 4.340 0.000 0.000 0.236 96 Q C -1.166 174.743 176.000 -0.151 0.000 1.278 96 Q CA -0.345 55.353 55.803 -0.175 0.000 1.065 96 Q CB 0.479 29.054 28.738 -0.271 0.000 1.364 96 Q HN 0.368 nan 8.270 nan 0.000 0.570 97 V N 1.688 121.523 119.914 -0.131 0.000 2.638 97 V HA 0.393 4.513 4.120 0.000 0.000 0.306 97 V C -0.434 175.572 176.094 -0.146 0.000 1.052 97 V CA -1.098 61.112 62.300 -0.149 0.000 0.885 97 V CB 2.165 33.830 31.823 -0.264 0.000 0.999 97 V HN 0.556 nan 8.190 nan 0.000 0.424 98 N N 2.491 121.096 118.700 -0.158 0.000 2.361 98 N HA 0.778 5.518 4.740 0.000 0.000 0.302 98 N C -0.685 174.719 175.510 -0.177 0.000 1.074 98 N CA -0.303 52.512 53.050 -0.391 0.000 0.850 98 N CB 2.711 40.679 38.487 -0.864 0.000 1.228 98 N HN 0.682 nan 8.380 nan 0.000 0.491 99 V N -1.015 118.892 119.914 -0.012 0.000 3.130 99 V HA 0.681 4.801 4.120 0.000 0.000 0.310 99 V C -1.007 175.317 176.094 0.383 0.000 1.158 99 V CA -0.911 61.544 62.300 0.259 0.000 1.029 99 V CB 2.279 34.279 31.823 0.296 0.000 1.057 99 V HN 0.424 nan 8.190 nan 0.000 0.436 100 L N 2.788 124.181 121.223 0.284 0.000 2.385 100 L HA 0.644 4.984 4.340 0.000 0.000 0.273 100 L C -1.032 175.949 176.870 0.186 0.000 0.990 100 L CA -0.510 54.454 54.840 0.207 0.000 0.821 100 L CB 2.141 44.277 42.059 0.129 0.000 1.279 100 L HN 0.606 nan 8.230 nan 0.000 0.412 101 I N 2.275 122.966 120.570 0.203 0.000 2.410 101 I HA 0.424 4.594 4.170 0.000 0.000 0.286 101 I C 0.265 176.502 176.117 0.200 0.000 1.009 101 I CA -0.379 61.043 61.300 0.202 0.000 1.111 101 I CB 1.955 40.086 38.000 0.217 0.000 1.262 101 I HN 0.622 nan 8.210 nan 0.000 0.443 102 G N 4.021 112.906 108.800 0.142 0.000 2.422 102 G HA2 0.711 4.671 3.960 0.000 0.000 0.317 102 G HA3 0.711 4.671 3.960 0.000 0.000 0.317 102 G C -0.503 174.477 174.900 0.133 0.000 1.210 102 G CA -0.539 44.632 45.100 0.118 0.000 0.930 102 G HN 0.760 nan 8.290 nan 0.000 0.468 103 G N -0.085 108.802 108.800 0.146 0.000 2.660 103 G HA2 0.513 4.473 3.960 0.000 0.000 0.294 103 G HA3 0.513 4.473 3.960 0.000 0.000 0.294 103 G C -2.099 172.901 174.900 0.167 0.000 1.369 103 G CA -0.774 44.424 45.100 0.163 0.000 0.912 103 G HN 0.566 nan 8.290 nan 0.000 0.479 104 Y N 1.410 121.774 120.300 0.107 0.000 2.345 104 Y HA 0.384 4.934 4.550 0.000 0.000 0.331 104 Y C 0.652 176.572 175.900 0.033 0.000 0.959 104 Y CA -0.717 57.432 58.100 0.081 0.000 1.204 104 Y CB 1.759 40.290 38.460 0.119 0.000 1.135 104 Y HN 0.644 nan 8.280 nan 0.000 0.477 105 D N 2.317 122.530 120.400 -0.311 0.000 2.196 105 D HA -0.089 4.551 4.640 0.000 0.000 0.228 105 D C 0.093 176.282 176.300 -0.184 0.000 1.028 105 D CA 1.224 55.111 54.000 -0.188 0.000 0.924 105 D CB 0.229 40.933 40.800 -0.159 0.000 1.025 105 D HN 0.596 nan 8.370 nan 0.000 0.438 106 N N 0.971 119.602 118.700 -0.113 0.000 2.802 106 N HA 0.100 4.840 4.740 0.000 0.000 0.288 106 N C -0.748 174.615 175.510 -0.244 0.000 1.268 106 N CA 0.176 53.191 53.050 -0.058 0.000 1.035 106 N CB 0.625 39.169 38.487 0.095 0.000 1.353 106 N HN 0.251 nan 8.380 nan 0.000 0.522 107 K N 0.885 120.934 120.400 -0.585 0.000 2.498 107 K HA 0.415 4.735 4.320 0.000 0.000 0.254 107 K C -2.786 173.455 176.600 -0.600 0.000 0.933 107 K CA -1.518 54.505 56.287 -0.441 0.000 0.806 107 K CB 3.120 35.498 32.500 -0.202 0.000 1.301 107 K HN -0.037 nan 8.250 nan 0.000 0.432 108 P HA 0.218 nan 4.420 nan 0.000 0.281 108 P C -1.180 176.054 177.300 -0.109 0.000 1.249 108 P CA -0.301 62.716 63.100 -0.139 0.000 0.810 108 P CB 1.163 32.912 31.700 0.082 0.000 1.008 109 E N 0.706 120.860 120.200 -0.076 0.000 2.314 109 E HA 0.501 4.851 4.350 0.000 0.000 0.272 109 E C -1.355 175.146 176.600 -0.165 0.000 0.884 109 E CA -0.898 55.408 56.400 -0.157 0.000 0.753 109 E CB 2.082 31.709 29.700 -0.122 0.000 1.213 109 E HN 0.227 nan 8.360 nan 0.000 0.432 110 L N 3.124 124.148 121.223 -0.332 0.000 2.376 110 L HA 0.461 4.801 4.340 0.000 0.000 0.275 110 L C -1.991 174.635 176.870 -0.406 0.000 0.987 110 L CA -0.465 54.237 54.840 -0.230 0.000 0.828 110 L CB 0.670 42.654 42.059 -0.126 0.000 1.249 110 L HN 0.446 nan 8.230 nan 0.000 0.409 111 Y N 3.184 123.489 120.300 0.007 0.000 2.364 111 Y HA 0.561 5.111 4.550 0.000 0.000 0.340 111 Y C -0.074 175.843 175.900 0.029 0.000 0.975 111 Y CA -0.378 57.728 58.100 0.009 0.000 1.089 111 Y CB 1.807 40.282 38.460 0.026 0.000 1.192 111 Y HN 0.544 nan 8.280 nan 0.000 0.454 112 Q N 4.199 124.089 119.800 0.150 0.000 2.333 112 Q HA 0.678 5.018 4.340 0.000 0.000 0.265 112 Q C -1.644 174.466 176.000 0.184 0.000 0.989 112 Q CA -0.464 55.403 55.803 0.108 0.000 0.842 112 Q CB 0.968 29.672 28.738 -0.055 0.000 1.262 112 Q HN 0.749 nan 8.270 nan 0.000 0.451 113 I N 3.872 124.620 120.570 0.298 0.000 2.499 113 I HA 0.262 4.432 4.170 0.000 0.000 0.288 113 I C -0.619 175.626 176.117 0.213 0.000 1.048 113 I CA -1.003 60.425 61.300 0.213 0.000 1.062 113 I CB 1.778 39.864 38.000 0.143 0.000 1.238 113 I HN 0.678 nan 8.210 nan 0.000 0.426 114 D N 4.482 124.962 120.400 0.134 0.000 2.432 114 D HA 0.060 4.700 4.640 0.000 0.000 0.258 114 D C 0.918 177.183 176.300 -0.058 0.000 1.146 114 D CA -0.478 53.534 54.000 0.020 0.000 1.015 114 D CB 0.433 41.276 40.800 0.072 0.000 1.107 114 D HN 0.636 nan 8.370 nan 0.000 0.529 115 Y N -1.316 118.895 120.300 -0.148 0.000 2.465 115 Y HA -0.012 4.538 4.550 -0.000 0.000 0.289 115 Y C 1.465 177.302 175.900 -0.105 0.000 1.150 115 Y CA 0.803 58.808 58.100 -0.158 0.000 1.293 115 Y CB -0.521 37.851 38.460 -0.146 0.000 0.977 115 Y HN 0.213 nan 8.280 nan 0.000 0.556 116 L N 0.620 121.468 121.223 -0.624 0.000 2.492 116 L HA 0.260 4.600 4.340 0.000 0.000 0.223 116 L C 1.713 178.456 176.870 -0.212 0.000 1.132 116 L CA 0.729 55.293 54.840 -0.460 0.000 0.850 116 L CB -0.379 41.383 42.059 -0.496 0.000 0.966 116 L HN 0.601 nan 8.230 nan 0.000 0.454 117 G N 0.097 108.805 108.800 -0.153 0.000 2.131 117 G HA2 -0.215 3.745 3.960 0.000 0.000 0.201 117 G HA3 -0.215 3.745 3.960 0.000 0.000 0.201 117 G C 0.165 175.029 174.900 -0.061 0.000 1.000 117 G CA -0.037 45.014 45.100 -0.082 0.000 0.680 117 G HN 0.210 nan 8.290 nan 0.000 0.514 118 T N 1.062 115.576 114.554 -0.066 0.000 2.727 118 T HA 0.478 4.828 4.350 0.000 0.000 0.295 118 T C 0.208 174.916 174.700 0.012 0.000 0.915 118 T CA 0.256 62.334 62.100 -0.036 0.000 1.066 118 T CB 1.605 70.445 68.868 -0.047 0.000 0.891 118 T HN 0.482 nan 8.240 nan 0.000 0.516 119 K N 2.705 123.116 120.400 0.017 0.000 2.207 119 K HA 0.752 5.072 4.320 0.000 0.000 0.255 119 K C -1.485 175.148 176.600 0.054 0.000 0.941 119 K CA -0.781 55.539 56.287 0.056 0.000 0.825 119 K CB 1.707 34.237 32.500 0.051 0.000 1.119 119 K HN 0.389 nan 8.250 nan 0.000 0.430 120 V N 2.473 122.434 119.914 0.079 0.000 3.048 120 V HA 0.280 4.400 4.120 0.000 0.000 0.303 120 V C -1.600 174.511 176.094 0.029 0.000 1.214 120 V CA -0.710 61.607 62.300 0.029 0.000 0.984 120 V CB 2.103 33.899 31.823 -0.044 0.000 1.054 120 V HN 0.912 nan 8.190 nan 0.000 0.430 121 E N 4.894 125.069 120.200 -0.041 0.000 2.156 121 E HA 0.637 4.987 4.350 0.000 0.000 0.279 121 E C -1.668 174.782 176.600 -0.250 0.000 0.965 121 E CA -0.318 55.947 56.400 -0.225 0.000 0.789 121 E CB 1.506 31.038 29.700 -0.280 0.000 1.098 121 E HN 0.611 nan 8.360 nan 0.000 0.397 122 L N 4.192 125.236 121.223 -0.298 0.000 2.359 122 L HA 0.391 4.731 4.340 0.000 0.000 0.256 122 L C -2.033 174.632 176.870 -0.342 0.000 1.026 122 L CA -2.040 52.597 54.840 -0.338 0.000 0.828 122 L CB 2.109 43.945 42.059 -0.372 0.000 1.406 122 L HN 0.322 nan 8.230 nan 0.000 0.413 123 P HA -0.022 nan 4.420 nan 0.000 0.220 123 P C -1.331 175.788 177.300 -0.301 0.000 1.152 123 P CA 1.063 63.914 63.100 -0.415 0.000 0.812 123 P CB 0.181 31.478 31.700 -0.672 0.000 0.792 124 Y N -3.987 116.145 120.300 -0.279 0.000 2.552 124 Y HA 0.784 5.334 4.550 0.000 0.000 0.337 124 Y C -0.241 175.674 175.900 0.025 0.000 1.094 124 Y CA -1.622 56.403 58.100 -0.125 0.000 1.028 124 Y CB 0.667 39.055 38.460 -0.119 0.000 1.321 124 Y HN -0.119 nan 8.280 nan 0.000 0.456 125 G N 0.095 109.036 108.800 0.236 0.000 2.682 125 G HA2 0.920 4.880 3.960 0.000 0.000 0.290 125 G HA3 0.920 4.880 3.960 0.000 0.000 0.290 125 G C -1.944 173.026 174.900 0.116 0.000 1.425 125 G CA -0.626 44.636 45.100 0.270 0.000 0.807 125 G HN 1.480 nan 8.290 nan 0.000 0.482 126 A N -0.231 122.596 122.820 0.012 0.000 2.597 126 A HA 0.750 5.070 4.320 0.000 0.000 0.292 126 A C -1.762 175.685 177.584 -0.229 0.000 1.057 126 A CA -0.678 51.246 52.037 -0.187 0.000 0.674 126 A CB 1.392 20.151 19.000 -0.401 0.000 1.278 126 A HN 0.796 nan 8.150 nan 0.000 0.416 127 H N -0.159 118.901 119.070 -0.016 0.000 2.622 127 H HA 0.724 5.280 4.556 0.000 0.000 0.363 127 H C 0.852 176.165 175.328 -0.026 0.000 1.151 127 H CA 0.664 56.715 56.048 0.005 0.000 1.184 127 H CB 1.739 31.515 29.762 0.023 0.000 1.643 127 H HN 2.015 nan 8.280 nan 0.000 0.531 128 G N 0.972 109.843 108.800 0.118 0.000 2.512 128 G HA2 -0.331 3.629 3.960 0.000 0.000 0.240 128 G HA3 -0.331 3.629 3.960 0.000 0.000 0.240 128 G C 0.158 175.057 174.900 -0.002 0.000 1.246 128 G CA 0.379 45.451 45.100 -0.048 0.000 0.919 128 G HN 0.554 nan 8.290 nan 0.000 0.577 129 Y N 1.627 122.038 120.300 0.185 0.000 2.516 129 Y HA 0.115 4.665 4.550 0.000 0.000 0.291 129 Y C 3.263 179.310 175.900 0.245 0.000 1.131 129 Y CA 1.514 59.763 58.100 0.249 0.000 1.281 129 Y CB -0.375 38.176 38.460 0.151 0.000 1.013 129 Y HN 0.405 nan 8.280 nan 0.000 0.554 130 S N -0.122 115.736 115.700 0.263 0.000 2.365 130 S HA -0.251 4.219 4.470 0.000 0.000 0.225 130 S C 2.512 177.113 174.600 0.001 0.000 1.039 130 S CA 1.450 59.741 58.200 0.151 0.000 1.033 130 S CB -1.058 62.117 63.200 -0.041 0.000 0.887 130 S HN 0.651 nan 8.310 nan 0.000 0.447 131 G N 0.639 109.297 108.800 -0.236 0.000 2.469 131 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 131 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 131 G C 1.082 175.769 174.900 -0.355 0.000 1.136 131 G CA 0.681 45.346 45.100 -0.724 0.000 0.759 131 G HN 0.490 nan 8.290 nan 0.000 0.562 132 F N -0.381 119.477 119.950 -0.153 0.000 2.307 132 F HA -0.020 4.507 4.527 0.000 0.000 0.301 132 F C 2.055 177.699 175.800 -0.260 0.000 1.076 132 F CA 1.109 58.981 58.000 -0.212 0.000 1.383 132 F CB -0.109 38.679 39.000 -0.353 0.000 1.055 132 F HN 0.251 nan 8.300 nan 0.000 0.526 133 Y N -2.400 117.978 120.300 0.130 0.000 2.483 133 Y HA 0.055 4.605 4.550 0.000 0.000 0.258 133 Y C 2.404 178.312 175.900 0.013 0.000 1.083 133 Y CA 0.667 58.814 58.100 0.078 0.000 1.283 133 Y CB -0.795 37.703 38.460 0.063 0.000 1.178 133 Y HN -0.027 nan 8.280 nan 0.000 0.515 134 T N -3.008 111.589 114.554 0.072 0.000 3.031 134 T HA -0.030 4.320 4.350 0.000 0.000 0.254 134 T C 1.492 176.201 174.700 0.015 0.000 1.060 134 T CA 0.489 62.574 62.100 -0.025 0.000 1.135 134 T CB -0.637 68.146 68.868 -0.142 0.000 0.896 134 T HN 0.029 nan 8.240 nan 0.000 0.472 135 F N 3.245 123.237 119.950 0.070 0.000 2.269 135 F HA 0.035 4.562 4.527 -0.000 0.000 0.301 135 F C 2.927 178.781 175.800 0.091 0.000 1.082 135 F CA 0.543 58.601 58.000 0.095 0.000 1.360 135 F CB -0.819 38.211 39.000 0.051 0.000 1.041 135 F HN 0.427 nan 8.300 nan 0.000 0.512 136 S N -0.648 115.202 115.700 0.249 0.000 2.425 136 S HA -0.044 4.426 4.470 0.000 0.000 0.225 136 S C 2.074 176.783 174.600 0.181 0.000 1.024 136 S CA 0.362 58.671 58.200 0.182 0.000 0.951 136 S CB -0.738 62.544 63.200 0.136 0.000 0.796 136 S HN 0.367 nan 8.310 nan 0.000 0.498 137 L N 0.819 122.147 121.223 0.175 0.000 1.976 137 L HA -0.011 4.329 4.340 0.000 0.000 0.209 137 L C 2.607 179.613 176.870 0.227 0.000 1.071 137 L CA 1.490 56.461 54.840 0.219 0.000 0.746 137 L CB -0.518 41.616 42.059 0.125 0.000 0.890 137 L HN 0.344 nan 8.230 nan 0.000 0.432 138 L N -0.786 120.451 121.223 0.023 0.000 2.083 138 L HA -0.246 4.094 4.340 0.000 0.000 0.209 138 L C 2.138 178.923 176.870 -0.142 0.000 1.083 138 L CA 0.972 55.658 54.840 -0.256 0.000 0.752 138 L CB -0.711 40.791 42.059 -0.928 0.000 0.899 138 L HN 0.268 nan 8.230 nan 0.000 0.433 139 D N -1.019 119.423 120.400 0.070 0.000 2.182 139 D HA -0.223 4.417 4.640 0.000 0.000 0.201 139 D C 2.017 178.437 176.300 0.201 0.000 0.986 139 D CA 1.304 55.431 54.000 0.213 0.000 0.847 139 D CB 0.023 40.947 40.800 0.207 0.000 0.942 139 D HN 0.376 nan 8.370 nan 0.000 0.467 140 H N -0.877 118.227 119.070 0.057 0.000 2.344 140 H HA 0.049 4.605 4.556 0.000 0.000 0.307 140 H C 1.182 176.423 175.328 -0.146 0.000 1.057 140 H CA 1.539 57.554 56.048 -0.055 0.000 1.373 140 H CB -0.057 29.645 29.762 -0.100 0.000 1.421 140 H HN 0.170 nan 8.280 nan 0.000 0.532 141 H N -1.829 117.230 119.070 -0.018 0.000 2.539 141 H HA 0.108 4.664 4.556 0.000 0.000 0.269 141 H C -0.480 174.831 175.328 -0.027 0.000 0.980 141 H CA 0.019 56.015 56.048 -0.087 0.000 1.152 141 H CB -0.110 29.628 29.762 -0.040 0.000 1.407 141 H HN 0.280 nan 8.280 nan 0.000 0.564 142 Y N 1.976 122.268 120.300 -0.013 0.000 2.309 142 Y HA 0.378 4.928 4.550 0.000 0.000 0.327 142 Y C -0.324 175.594 175.900 0.030 0.000 1.172 142 Y CA -0.811 57.284 58.100 -0.008 0.000 1.280 142 Y CB 0.524 38.953 38.460 -0.051 0.000 1.234 142 Y HN -0.063 nan 8.280 nan 0.000 0.512 143 R N 5.976 125.946 120.500 -0.883 0.000 2.621 143 R HA 0.258 4.598 4.340 0.000 0.000 0.284 143 R C -2.355 173.409 176.300 -0.893 0.000 0.998 143 R CA -2.288 53.439 56.100 -0.621 0.000 0.895 143 R CB 1.335 31.458 30.300 -0.295 0.000 1.195 143 R HN 0.440 nan 8.270 nan 0.000 0.450 144 P HA -0.128 nan 4.420 nan 0.000 0.218 144 P C 0.397 177.627 177.300 -0.117 0.000 1.149 144 P CA 1.182 64.184 63.100 -0.163 0.000 0.817 144 P CB 0.272 31.975 31.700 0.004 0.000 0.785 145 D N -2.009 118.317 120.400 -0.124 0.000 2.336 145 D HA 0.009 4.649 4.640 0.000 0.000 0.228 145 D C 0.453 176.708 176.300 -0.073 0.000 1.120 145 D CA -0.041 53.917 54.000 -0.069 0.000 0.839 145 D CB -1.002 39.768 40.800 -0.050 0.000 0.932 145 D HN 0.141 nan 8.370 nan 0.000 0.509 146 M N 0.956 120.485 119.600 -0.119 0.000 2.248 146 M HA 0.122 4.602 4.480 0.000 0.000 0.337 146 M C 0.820 177.108 176.300 -0.021 0.000 1.121 146 M CA 0.090 55.341 55.300 -0.082 0.000 1.155 146 M CB 0.928 33.457 32.600 -0.118 0.000 1.514 146 M HN 0.035 nan 8.290 nan 0.000 0.452 147 T N -1.481 113.070 114.554 -0.006 0.000 2.874 147 T HA 0.191 4.541 4.350 0.000 0.000 0.281 147 T C 1.032 175.750 174.700 0.030 0.000 0.994 147 T CA -0.808 61.301 62.100 0.014 0.000 1.015 147 T CB 1.006 69.879 68.868 0.009 0.000 1.028 147 T HN 0.682 nan 8.240 nan 0.000 0.523 148 T N 0.509 115.086 114.554 0.039 0.000 2.737 148 T HA -0.129 4.221 4.350 0.000 0.000 0.269 148 T C 1.775 176.505 174.700 0.050 0.000 1.040 148 T CA 1.933 64.064 62.100 0.050 0.000 1.142 148 T CB -0.429 68.466 68.868 0.044 0.000 0.861 148 T HN 0.846 nan 8.240 nan 0.000 0.456 149 E N 1.261 121.483 120.200 0.037 0.000 2.106 149 E HA -0.100 4.250 4.350 0.000 0.000 0.192 149 E C 2.077 178.697 176.600 0.034 0.000 0.984 149 E CA 1.272 57.693 56.400 0.035 0.000 0.806 149 E CB -0.129 29.584 29.700 0.020 0.000 0.750 149 E HN 0.568 nan 8.360 nan 0.000 0.458 150 E N -0.686 119.528 120.200 0.024 0.000 2.150 150 E HA -0.078 4.272 4.350 0.000 0.000 0.193 150 E C 2.013 178.634 176.600 0.036 0.000 0.985 150 E CA 0.756 57.166 56.400 0.017 0.000 0.814 150 E CB -0.198 29.499 29.700 -0.004 0.000 0.752 150 E HN 0.423 nan 8.360 nan 0.000 0.466 151 G N 1.451 110.284 108.800 0.054 0.000 2.402 151 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 151 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 151 G C 1.587 176.545 174.900 0.097 0.000 1.162 151 G CA 0.326 45.476 45.100 0.083 0.000 0.777 151 G HN 0.086 nan 8.290 nan 0.000 0.539 152 L N 0.479 121.766 121.223 0.107 0.000 2.131 152 L HA -0.045 4.295 4.340 0.000 0.000 0.210 152 L C 2.279 179.250 176.870 0.169 0.000 1.092 152 L CA 0.969 55.914 54.840 0.176 0.000 0.759 152 L CB -0.258 41.909 42.059 0.180 0.000 0.903 152 L HN 0.097 nan 8.230 nan 0.000 0.435 153 D N -0.338 120.110 120.400 0.080 0.000 2.224 153 D HA -0.121 4.519 4.640 0.000 0.000 0.205 153 D C 2.052 178.369 176.300 0.028 0.000 0.965 153 D CA 0.745 54.765 54.000 0.033 0.000 0.852 153 D CB 0.101 40.903 40.800 0.003 0.000 0.947 153 D HN 0.118 nan 8.370 nan 0.000 0.494 154 L N 0.503 121.751 121.223 0.041 0.000 2.072 154 L HA -0.008 4.332 4.340 0.000 0.000 0.205 154 L C 2.123 179.016 176.870 0.038 0.000 1.079 154 L CA 1.194 56.043 54.840 0.016 0.000 0.752 154 L CB -0.527 41.561 42.059 0.048 0.000 0.906 154 L HN 0.011 nan 8.230 nan 0.000 0.436 155 L N -0.644 120.638 121.223 0.098 0.000 2.056 155 L HA -0.246 4.094 4.340 0.000 0.000 0.207 155 L C 2.601 179.601 176.870 0.217 0.000 1.078 155 L CA 1.438 56.349 54.840 0.120 0.000 0.749 155 L CB -0.453 41.669 42.059 0.104 0.000 0.901 155 L HN 0.328 nan 8.230 nan 0.000 0.433 156 K N 0.076 120.659 120.400 0.306 0.000 2.103 156 K HA -0.251 4.069 4.320 0.000 0.000 0.207 156 K C 2.133 178.794 176.600 0.101 0.000 1.048 156 K CA 1.366 57.800 56.287 0.245 0.000 0.930 156 K CB -0.046 32.454 32.500 -0.001 0.000 0.716 156 K HN 0.077 nan 8.250 nan 0.000 0.444 157 L N 1.050 122.293 121.223 0.033 0.000 2.046 157 L HA -0.191 4.149 4.340 0.000 0.000 0.208 157 L C 2.218 179.088 176.870 0.000 0.000 1.077 157 L CA 1.551 56.375 54.840 -0.027 0.000 0.747 157 L CB -0.651 41.334 42.059 -0.124 0.000 0.896 157 L HN 0.315 nan 8.230 nan 0.000 0.432 158 C N -2.072 117.238 119.300 0.017 0.000 2.432 158 C HA -0.131 4.329 4.460 0.000 0.000 0.277 158 C C 2.733 177.746 174.990 0.038 0.000 1.249 158 C CA 0.875 59.902 59.018 0.015 0.000 1.725 158 C CB -0.772 26.966 27.740 -0.003 0.000 2.028 158 C HN 0.428 nan 8.230 nan 0.000 0.477 159 V N 0.661 120.631 119.914 0.093 0.000 2.407 159 V HA -0.277 3.843 4.120 0.000 0.000 0.248 159 V C 2.461 178.650 176.094 0.159 0.000 1.055 159 V CA 1.924 64.323 62.300 0.164 0.000 1.049 159 V CB -0.839 31.153 31.823 0.282 0.000 0.662 159 V HN 0.637 nan 8.190 nan 0.000 0.455 160 Q N -0.374 119.485 119.800 0.098 0.000 2.084 160 Q HA -0.271 4.069 4.340 0.000 0.000 0.202 160 Q C 2.311 178.328 176.000 0.028 0.000 0.978 160 Q CA 1.795 57.629 55.803 0.053 0.000 0.844 160 Q CB -0.196 28.554 28.738 0.020 0.000 0.898 160 Q HN 0.640 nan 8.270 nan 0.000 0.426 161 E N 1.179 121.388 120.200 0.015 0.000 2.110 161 E HA -0.139 4.211 4.350 0.000 0.000 0.193 161 E C 1.754 178.301 176.600 -0.089 0.000 0.988 161 E CA 0.990 57.380 56.400 -0.018 0.000 0.804 161 E CB -0.181 29.523 29.700 0.008 0.000 0.745 161 E HN 0.309 nan 8.360 nan 0.000 0.458 162 L N 0.172 121.362 121.223 -0.054 0.000 2.093 162 L HA -0.084 4.256 4.340 0.000 0.000 0.208 162 L C 2.287 179.208 176.870 0.083 0.000 1.085 162 L CA 1.432 56.219 54.840 -0.087 0.000 0.755 162 L CB -0.356 41.685 42.059 -0.030 0.000 0.904 162 L HN 0.159 nan 8.230 nan 0.000 0.435 163 E N -0.240 120.048 120.200 0.145 0.000 2.418 163 E HA -0.193 4.157 4.350 0.000 0.000 0.197 163 E C 1.951 178.537 176.600 -0.023 0.000 1.026 163 E CA 0.517 56.944 56.400 0.045 0.000 0.862 163 E CB 0.219 29.912 29.700 -0.012 0.000 0.799 163 E HN 0.335 nan 8.360 nan 0.000 0.518 164 K N 0.269 120.647 120.400 -0.037 0.000 2.141 164 K HA 0.035 4.355 4.320 0.000 0.000 0.202 164 K C 1.872 178.432 176.600 -0.066 0.000 1.045 164 K CA 0.307 56.566 56.287 -0.045 0.000 0.971 164 K CB 0.435 32.916 32.500 -0.031 0.000 0.795 164 K HN -0.123 nan 8.250 nan 0.000 0.459 165 R N -0.012 120.407 120.500 -0.135 0.000 2.237 165 R HA 0.221 4.561 4.340 0.000 0.000 0.195 165 R C 0.699 176.889 176.300 -0.182 0.000 0.956 165 R CA 0.223 56.232 56.100 -0.152 0.000 1.029 165 R CB 0.102 30.308 30.300 -0.157 0.000 0.972 165 R HN 0.261 nan 8.270 nan 0.000 0.493 166 M N 1.746 121.191 119.600 -0.257 0.000 2.217 166 M HA 0.124 4.604 4.480 0.000 0.000 0.354 166 M C -1.243 175.059 176.300 0.003 0.000 1.225 166 M CA -1.327 53.910 55.300 -0.104 0.000 1.137 166 M CB 0.790 33.359 32.600 -0.052 0.000 1.576 166 M HN -0.237 nan 8.290 nan 0.000 0.461 167 P HA -0.037 nan 4.420 nan 0.000 0.217 167 P C 0.147 177.468 177.300 0.036 0.000 1.150 167 P CA 1.182 64.294 63.100 0.020 0.000 0.832 167 P CB 0.215 31.920 31.700 0.009 0.000 0.787 168 M N -0.164 119.483 119.600 0.078 0.000 2.274 168 M HA 0.136 4.616 4.480 0.000 0.000 0.344 168 M C 0.066 176.425 176.300 0.098 0.000 1.161 168 M CA -0.279 55.077 55.300 0.094 0.000 1.126 168 M CB 0.481 33.160 32.600 0.133 0.000 1.522 168 M HN -0.172 nan 8.290 nan 0.000 0.461 169 D N 2.875 123.291 120.400 0.027 0.000 2.411 169 D HA 0.175 4.815 4.640 0.000 0.000 0.225 169 D C 0.149 176.422 176.300 -0.044 0.000 1.156 169 D CA -0.352 53.592 54.000 -0.093 0.000 0.874 169 D CB 0.208 40.953 40.800 -0.091 0.000 1.034 169 D HN 0.449 nan 8.370 nan 0.000 0.502 170 F N 1.791 121.743 119.950 0.005 0.000 2.797 170 F HA 0.299 4.826 4.527 0.000 0.000 0.302 170 F C 0.986 176.790 175.800 0.007 0.000 1.130 170 F CA -0.708 57.298 58.000 0.010 0.000 1.387 170 F CB -0.059 38.947 39.000 0.011 0.000 1.107 170 F HN 0.028 nan 8.300 nan 0.000 0.577 171 K N 1.111 121.344 120.400 -0.277 0.000 3.117 171 K HA -0.135 4.185 4.320 0.000 0.000 0.269 171 K C 0.741 177.298 176.600 -0.071 0.000 1.098 171 K CA 0.742 56.934 56.287 -0.157 0.000 0.785 171 K CB -2.154 30.329 32.500 -0.028 0.000 1.242 171 K HN 1.127 nan 8.250 nan 0.000 0.491 172 G N -1.766 106.938 108.800 -0.160 0.000 2.855 172 G HA2 -0.164 3.796 3.960 0.000 0.000 0.352 172 G HA3 -0.164 3.796 3.960 0.000 0.000 0.352 172 G C -0.149 174.932 174.900 0.301 0.000 1.415 172 G CA -0.056 45.123 45.100 0.131 0.000 0.871 172 G HN 1.102 nan 8.290 nan 0.000 0.543 173 V N -2.318 117.720 119.914 0.206 0.000 3.074 173 V HA 0.877 4.997 4.120 0.000 0.000 0.314 173 V C 0.430 176.506 176.094 -0.030 0.000 1.117 173 V CA -1.400 60.936 62.300 0.060 0.000 1.014 173 V CB 2.080 33.870 31.823 -0.056 0.000 1.057 173 V HN 1.036 nan 8.190 nan 0.000 0.438 174 I N 1.912 122.438 120.570 -0.073 0.000 2.377 174 I HA 0.567 4.737 4.170 0.000 0.000 0.293 174 I C -0.759 175.263 176.117 -0.158 0.000 0.987 174 I CA -0.848 60.405 61.300 -0.079 0.000 1.185 174 I CB 2.003 39.975 38.000 -0.046 0.000 1.341 174 I HN 0.471 nan 8.210 nan 0.000 0.455 175 V N 6.835 126.638 119.914 -0.184 0.000 2.513 175 V HA 0.470 4.590 4.120 0.000 0.000 0.299 175 V C -0.184 175.854 176.094 -0.094 0.000 1.035 175 V CA -0.779 61.392 62.300 -0.214 0.000 0.889 175 V CB 1.768 33.364 31.823 -0.378 0.000 0.988 175 V HN 0.645 nan 8.190 nan 0.000 0.440 176 K N 4.742 125.099 120.400 -0.073 0.000 2.422 176 K HA 0.688 5.008 4.320 0.000 0.000 0.251 176 K C -1.421 175.170 176.600 -0.014 0.000 0.933 176 K CA -0.725 55.543 56.287 -0.033 0.000 0.798 176 K CB 2.886 35.369 32.500 -0.029 0.000 1.238 176 K HN 0.478 nan 8.250 nan 0.000 0.428 177 I N 2.391 122.962 120.570 0.001 0.000 2.441 177 I HA 0.352 4.522 4.170 0.000 0.000 0.295 177 I C -0.470 175.658 176.117 0.019 0.000 0.994 177 I CA -1.226 60.084 61.300 0.017 0.000 1.144 177 I CB 1.864 39.877 38.000 0.021 0.000 1.314 177 I HN 0.199 nan 8.210 nan 0.000 0.445 178 V N 5.215 125.157 119.914 0.047 0.000 2.378 178 V HA 0.407 4.527 4.120 0.000 0.000 0.288 178 V C -0.652 175.508 176.094 0.109 0.000 1.016 178 V CA -0.362 61.979 62.300 0.067 0.000 0.840 178 V CB 1.516 33.399 31.823 0.099 0.000 0.994 178 V HN 0.956 nan 8.190 nan 0.000 0.431 179 D N 2.715 123.135 120.400 0.033 0.000 2.812 179 D HA 0.281 4.921 4.640 0.000 0.000 0.318 179 D C 0.841 176.873 176.300 -0.448 0.000 1.234 179 D CA -0.609 53.314 54.000 -0.129 0.000 0.989 179 D CB 0.834 41.553 40.800 -0.134 0.000 1.442 179 D HN 0.339 nan 8.370 nan 0.000 0.537 180 K N -0.789 118.948 120.400 -1.105 0.000 2.362 180 K HA -0.100 4.220 4.320 0.000 0.000 0.202 180 K C -0.370 176.124 176.600 -0.176 0.000 1.045 180 K CA 0.969 56.752 56.287 -0.841 0.000 0.936 180 K CB -0.444 31.630 32.500 -0.709 0.000 0.747 180 K HN 0.356 nan 8.250 nan 0.000 0.467 184 I N 1.515 122.009 120.570 -0.128 0.000 2.418 184 I HA 0.528 4.698 4.170 0.000 0.000 0.287 184 I C -0.094 175.994 176.117 -0.047 0.000 1.008 184 I CA -0.723 60.538 61.300 -0.065 0.000 1.104 184 I CB 1.866 39.836 38.000 -0.051 0.000 1.264 184 I HN 0.731 nan 8.210 nan 0.000 0.438 185 R N 4.598 125.081 120.500 -0.029 0.000 2.795 185 R HA 0.605 4.945 4.340 0.000 0.000 0.275 185 R C -1.163 175.132 176.300 -0.008 0.000 0.981 185 R CA -0.953 55.136 56.100 -0.018 0.000 0.917 185 R CB 2.247 32.538 30.300 -0.016 0.000 1.202 185 R HN 0.605 nan 8.270 nan 0.000 0.469 186 Q N 2.061 121.860 119.800 -0.002 0.000 2.307 186 Q HA 0.279 4.619 4.340 0.000 0.000 0.262 186 Q C -1.055 174.957 176.000 0.019 0.000 0.961 186 Q CA -0.879 54.926 55.803 0.003 0.000 0.882 186 Q CB 2.012 30.751 28.738 0.001 0.000 1.264 186 Q HN 0.578 nan 8.270 nan 0.000 0.446 187 V N 5.721 125.655 119.914 0.032 0.000 2.341 187 V HA -0.040 4.080 4.120 0.000 0.000 0.248 187 V C 0.615 176.760 176.094 0.084 0.000 1.107 187 V CA 0.122 62.464 62.300 0.071 0.000 1.069 187 V CB -0.052 31.844 31.823 0.122 0.000 1.177 187 V HN 0.887 nan 8.190 nan 0.000 0.492 188 D N 2.903 123.340 120.400 0.061 0.000 2.350 188 D HA -0.149 4.491 4.640 0.000 0.000 0.216 188 D C 0.605 176.951 176.300 0.077 0.000 0.968 188 D CA 0.611 54.646 54.000 0.058 0.000 0.894 188 D CB -0.025 40.797 40.800 0.036 0.000 0.909 188 D HN 0.677 nan 8.370 nan 0.000 0.520 189 D N -0.693 119.761 120.400 0.091 0.000 2.590 189 D HA 0.082 4.722 4.640 0.000 0.000 0.280 189 D C -0.491 175.877 176.300 0.113 0.000 1.197 189 D CA -0.801 53.244 54.000 0.076 0.000 0.967 189 D CB -0.203 40.616 40.800 0.032 0.000 0.987 189 D HN 0.118 nan 8.370 nan 0.000 0.508 190 F N 0.662 120.615 119.950 0.005 0.000 2.784 190 F HA 0.102 4.629 4.527 0.000 0.000 0.323 190 F C 1.655 177.460 175.800 0.008 0.000 1.085 190 F CA -0.034 57.971 58.000 0.008 0.000 1.196 190 F CB 0.716 39.725 39.000 0.014 0.000 1.053 190 F HN -0.075 nan 8.300 nan 0.000 0.578 191 Q N 1.225 121.099 119.800 0.124 0.000 2.508 191 Q HA 0.180 4.520 4.340 0.000 0.000 0.214 191 Q C 0.266 176.251 176.000 -0.024 0.000 0.979 191 Q CA 0.994 56.837 55.803 0.066 0.000 0.911 191 Q CB -0.033 28.733 28.738 0.047 0.000 0.969 191 Q HN 0.276 nan 8.270 nan 0.000 0.504 192 A N -0.313 122.446 122.820 -0.100 0.000 2.188 192 A HA 0.115 4.435 4.320 0.000 0.000 0.243 192 A C -0.727 176.752 177.584 -0.176 0.000 1.509 192 A CA -0.673 51.284 52.037 -0.133 0.000 1.574 192 A CB -0.326 18.630 19.000 -0.073 0.000 1.049 192 A HN 0.133 nan 8.150 nan 0.000 0.850 193 Q N 0.000 119.609 119.800 -0.318 0.000 2.315 193 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 193 Q CA 0.000 55.633 55.803 -0.284 0.000 1.022 193 Q CB 0.000 28.479 28.738 -0.432 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481