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_X 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 0.000 176.352 176.300 0.086 0.000 1.140 -1 M CA 0.000 55.357 55.300 0.094 0.000 0.988 -1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 I N 1.558 122.056 120.570 -0.119 0.000 2.315 2 I HA 0.343 4.513 4.170 0.000 0.000 0.291 2 I C -0.187 175.842 176.117 -0.146 0.000 1.006 2 I CA -0.315 60.858 61.300 -0.213 0.000 1.265 2 I CB 0.636 38.323 38.000 -0.522 0.000 1.387 2 I HN 0.259 nan 8.210 nan 0.000 0.475 3 I N 8.110 128.626 120.570 -0.091 0.000 2.468 3 I HA 0.444 4.614 4.170 0.000 0.000 0.284 3 I C -0.255 175.821 176.117 -0.068 0.000 1.038 3 I CA -0.367 60.899 61.300 -0.056 0.000 1.083 3 I CB 1.732 39.756 38.000 0.040 0.000 1.223 3 I HN 0.337 nan 8.210 nan 0.000 0.443 4 L N 5.016 126.187 121.223 -0.087 0.000 2.370 4 L HA 0.945 5.285 4.340 0.000 0.000 0.266 4 L C 0.190 177.036 176.870 -0.041 0.000 1.002 4 L CA -0.645 54.148 54.840 -0.078 0.000 0.818 4 L CB 2.669 44.667 42.059 -0.101 0.000 1.325 4 L HN 0.640 nan 8.230 nan 0.000 0.418 5 G N 1.678 110.477 108.800 -0.001 0.000 2.706 5 G HA2 0.724 4.684 3.960 0.000 0.000 0.297 5 G HA3 0.724 4.684 3.960 0.000 0.000 0.297 5 G C -2.045 172.898 174.900 0.071 0.000 1.403 5 G CA -0.371 44.743 45.100 0.024 0.000 0.954 5 G HN 0.561 nan 8.290 nan 0.000 0.500 6 I N 0.805 121.421 120.570 0.076 0.000 2.644 6 I HA 0.593 4.763 4.170 0.000 0.000 0.291 6 I C -0.719 175.475 176.117 0.129 0.000 1.180 6 I CA -1.079 60.298 61.300 0.127 0.000 1.040 6 I CB 1.940 40.031 38.000 0.152 0.000 1.255 6 I HN 0.569 nan 8.210 nan 0.000 0.422 7 R N 7.695 128.277 120.500 0.137 0.000 2.229 7 R HA 0.634 4.974 4.340 0.000 0.000 0.332 7 R C -0.860 175.600 176.300 0.265 0.000 0.989 7 R CA -0.480 55.704 56.100 0.140 0.000 0.842 7 R CB 1.180 31.511 30.300 0.052 0.000 1.119 7 R HN 0.573 nan 8.270 nan 0.000 0.456 8 V N 1.538 121.575 119.914 0.205 0.000 4.251 8 V HA 0.382 4.502 4.120 0.000 0.000 0.277 8 V C -0.009 176.159 176.094 0.122 0.000 1.292 8 V CA -0.866 61.541 62.300 0.179 0.000 0.841 8 V CB 0.171 32.065 31.823 0.118 0.000 1.273 8 V HN 0.733 nan 8.190 nan 0.000 0.441 9 Q N 0.458 120.303 119.800 0.076 0.000 2.244 9 Q HA 0.158 4.498 4.340 0.000 0.000 0.278 9 Q C 0.750 176.809 176.000 0.098 0.000 1.093 9 Q CA 1.035 56.877 55.803 0.065 0.000 0.916 9 Q CB -0.187 28.575 28.738 0.040 0.000 1.159 9 Q HN 0.703 nan 8.270 nan 0.000 0.384 10 K N 1.325 121.694 120.400 -0.052 0.000 6.552 10 K HA -0.364 3.956 4.320 0.000 0.000 0.431 10 K C 0.232 176.788 176.600 -0.074 0.000 0.629 10 K CA 2.351 58.602 56.287 -0.059 0.000 1.394 10 K CB -1.635 30.816 32.500 -0.081 0.000 0.877 10 K HN 0.831 nan 8.250 nan 0.000 0.885 11 S N 0.171 115.991 115.700 0.200 0.000 2.718 11 S HA 0.624 5.094 4.470 0.000 0.000 0.300 11 S C -0.282 174.407 174.600 0.148 0.000 1.117 11 S CA -1.047 57.270 58.200 0.195 0.000 1.002 11 S CB 2.360 65.633 63.200 0.121 0.000 1.092 11 S HN 0.150 nan 8.310 nan 0.000 0.542 12 V N 1.502 121.495 119.914 0.132 0.000 2.540 12 V HA 0.513 4.633 4.120 0.000 0.000 0.302 12 V C -1.100 175.039 176.094 0.074 0.000 1.035 12 V CA -0.647 61.711 62.300 0.097 0.000 0.873 12 V CB 1.154 33.029 31.823 0.086 0.000 0.992 12 V HN 0.800 nan 8.190 nan 0.000 0.428 13 I N 5.515 126.122 120.570 0.062 0.000 2.404 13 I HA 0.484 4.654 4.170 0.000 0.000 0.293 13 I C -0.261 175.859 176.117 0.006 0.000 0.992 13 I CA -0.225 61.093 61.300 0.031 0.000 1.149 13 I CB 1.570 39.590 38.000 0.034 0.000 1.315 13 I HN 0.359 nan 8.210 nan 0.000 0.446 14 L N 5.625 126.835 121.223 -0.022 0.000 2.341 14 L HA 0.851 5.191 4.340 0.000 0.000 0.278 14 L C -0.268 176.541 176.870 -0.100 0.000 1.005 14 L CA -0.755 54.059 54.840 -0.044 0.000 0.818 14 L CB 1.754 43.795 42.059 -0.028 0.000 1.259 14 L HN 0.699 nan 8.230 nan 0.000 0.418 15 A N 2.378 125.124 122.820 -0.123 0.000 2.330 15 A HA 0.829 5.149 4.320 0.000 0.000 0.313 15 A C -0.679 176.814 177.584 -0.153 0.000 1.124 15 A CA -0.406 51.520 52.037 -0.184 0.000 0.774 15 A CB 1.426 20.287 19.000 -0.233 0.000 1.198 15 A HN 0.597 nan 8.150 nan 0.000 0.465 16 S N 1.137 116.749 115.700 -0.147 0.000 2.571 16 S HA 0.559 5.029 4.470 0.000 0.000 0.284 16 S C 0.091 174.642 174.600 -0.082 0.000 1.128 16 S CA -0.509 57.613 58.200 -0.131 0.000 0.970 16 S CB 1.630 64.735 63.200 -0.158 0.000 1.039 16 S HN 1.246 nan 8.310 nan 0.000 0.485 17 S N 2.342 118.004 115.700 -0.064 0.000 2.566 17 S HA 0.195 4.665 4.470 0.000 0.000 0.280 17 S C 0.513 175.157 174.600 0.074 0.000 1.343 17 S CA -0.328 57.916 58.200 0.073 0.000 1.036 17 S CB 0.460 63.713 63.200 0.088 0.000 0.866 17 S HN 0.733 nan 8.310 nan 0.000 0.526 18 K N 0.595 121.069 120.400 0.123 0.000 2.367 18 K HA 0.254 4.574 4.320 0.000 0.000 0.194 18 K C 0.717 177.360 176.600 0.071 0.000 1.027 18 K CA 0.281 56.611 56.287 0.072 0.000 1.075 18 K CB 0.257 32.793 32.500 0.060 0.000 0.845 18 K HN 0.744 nan 8.250 nan 0.000 0.529 19 A N 1.306 124.186 122.820 0.100 0.000 2.340 19 A HA 0.413 4.733 4.320 0.000 0.000 0.268 19 A C -0.275 177.353 177.584 0.074 0.000 1.100 19 A CA -0.267 51.819 52.037 0.081 0.000 0.803 19 A CB 0.766 19.822 19.000 0.094 0.000 1.043 19 A HN -0.014 nan 8.150 nan 0.000 0.488 20 V N 2.427 122.377 119.914 0.060 0.000 2.419 20 V HA 0.388 4.508 4.120 0.000 0.000 0.287 20 V C -0.310 175.814 176.094 0.050 0.000 1.017 20 V CA -0.323 62.013 62.300 0.059 0.000 0.844 20 V CB 1.589 33.446 31.823 0.057 0.000 1.011 20 V HN 0.952 nan 8.190 nan 0.000 0.429 21 T N 5.554 120.139 114.554 0.052 0.000 2.779 21 T HA 0.564 4.914 4.350 0.000 0.000 0.280 21 T C -0.267 174.456 174.700 0.039 0.000 0.987 21 T CA -0.723 61.403 62.100 0.044 0.000 0.966 21 T CB 1.219 70.117 68.868 0.049 0.000 0.933 21 T HN 0.336 nan 8.240 nan 0.000 0.442 22 R N 2.514 123.033 120.500 0.032 0.000 2.358 22 R HA 0.577 4.917 4.340 0.000 0.000 0.309 22 R C 1.050 177.364 176.300 0.023 0.000 1.026 22 R CA -0.076 56.040 56.100 0.027 0.000 0.909 22 R CB 0.707 31.022 30.300 0.025 0.000 1.153 22 R HN 1.033 nan 8.270 nan 0.000 0.515 23 G N 2.927 111.741 108.800 0.023 0.000 2.687 23 G HA2 -0.389 3.571 3.960 0.000 0.000 0.303 23 G HA3 -0.389 3.571 3.960 0.000 0.000 0.303 23 G C 0.728 175.639 174.900 0.019 0.000 1.209 23 G CA 0.484 45.595 45.100 0.019 0.000 0.968 23 G HN 0.559 nan 8.290 nan 0.000 0.549 24 I N 1.549 122.128 120.570 0.015 0.000 3.860 24 I HA 0.464 4.634 4.170 0.000 0.000 0.319 24 I C 0.441 176.566 176.117 0.013 0.000 1.279 24 I CA 0.947 62.255 61.300 0.013 0.000 1.220 24 I CB 0.140 38.146 38.000 0.010 0.000 1.027 24 I HN 0.288 nan 8.210 nan 0.000 0.428 25 S N 0.054 115.763 115.700 0.015 0.000 2.513 25 S HA 0.464 4.934 4.470 0.000 0.000 0.299 25 S C -0.478 174.134 174.600 0.019 0.000 1.087 25 S CA -0.566 57.643 58.200 0.015 0.000 1.012 25 S CB 2.311 65.519 63.200 0.013 0.000 1.044 25 S HN -0.113 nan 8.310 nan 0.000 0.485 26 V N 4.604 124.528 119.914 0.017 0.000 2.356 26 V HA 0.146 4.266 4.120 0.000 0.000 0.258 26 V C 1.113 177.219 176.094 0.020 0.000 1.065 26 V CA -0.034 62.278 62.300 0.021 0.000 0.935 26 V CB -0.225 31.608 31.823 0.016 0.000 1.061 26 V HN 0.846 nan 8.190 nan 0.000 0.484 27 L N 2.864 124.102 121.223 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 1.234 56.089 54.840 0.024 0.000 0.783 27 L CB -0.132 41.943 42.059 0.027 0.000 0.919 27 L HN 0.534 nan 8.230 nan 0.000 0.442 28 K N -0.033 120.384 120.400 0.029 0.000 2.546 28 K HA 0.139 4.459 4.320 0.000 0.000 0.264 28 K C -1.378 175.240 176.600 0.030 0.000 0.937 28 K CA -0.409 55.895 56.287 0.029 0.000 0.833 28 K CB 1.779 34.299 32.500 0.034 0.000 1.378 28 K HN -0.097 nan 8.250 nan 0.000 0.432 29 D N 0.581 120.996 120.400 0.025 0.000 2.650 29 D HA 0.053 4.693 4.640 0.000 0.000 0.265 29 D C -0.244 176.073 176.300 0.028 0.000 1.339 29 D CA -0.223 53.792 54.000 0.025 0.000 0.816 29 D CB 0.379 41.186 40.800 0.012 0.000 1.091 29 D HN 0.319 nan 8.370 nan 0.000 0.483 30 S N -1.221 114.497 115.700 0.030 0.000 3.025 30 S HA 0.179 4.649 4.470 0.000 0.000 0.251 30 S C -0.464 174.154 174.600 0.029 0.000 0.954 30 S CA -0.835 57.382 58.200 0.028 0.000 1.092 30 S CB -0.108 63.107 63.200 0.024 0.000 1.079 30 S HN 0.013 nan 8.310 nan 0.000 0.543 31 D N 2.348 122.768 120.400 0.034 0.000 2.348 31 D HA 0.284 4.924 4.640 0.000 0.000 0.253 31 D C -0.756 175.553 176.300 0.015 0.000 1.161 31 D CA 0.315 54.336 54.000 0.035 0.000 0.876 31 D CB 0.819 41.647 40.800 0.047 0.000 1.160 31 D HN 0.181 nan 8.370 nan 0.000 0.459 32 D N 3.258 123.667 120.400 0.016 0.000 2.428 32 D HA 0.121 4.761 4.640 0.000 0.000 0.221 32 D C -0.579 175.689 176.300 -0.052 0.000 1.123 32 D CA -0.443 53.548 54.000 -0.016 0.000 0.869 32 D CB 0.544 41.348 40.800 0.007 0.000 1.032 32 D HN 0.290 nan 8.370 nan 0.000 0.506 33 K N 2.448 122.735 120.400 -0.188 0.000 3.006 33 K HA 0.200 4.520 4.320 0.000 0.000 0.262 33 K C -0.071 175.975 176.600 -0.924 0.000 1.289 33 K CA -0.124 55.838 56.287 -0.542 0.000 1.245 33 K CB 0.535 32.745 32.500 -0.483 0.000 1.614 33 K HN 0.178 nan 8.250 nan 0.000 0.322 34 T N -0.053 114.261 114.554 -0.400 0.000 2.889 34 T HA 0.429 4.779 4.350 0.000 0.000 0.315 34 T C -1.732 173.088 174.700 0.199 0.000 1.291 34 T CA -0.901 61.119 62.100 -0.134 0.000 1.028 34 T CB 1.081 69.889 68.868 -0.100 0.000 1.235 34 T HN 0.111 nan 8.240 nan 0.000 0.491 35 R N 2.463 123.113 120.500 0.250 0.000 2.564 35 R HA 0.311 4.651 4.340 0.000 0.000 0.284 35 R C -0.900 175.460 176.300 0.101 0.000 1.031 35 R CA -0.758 55.450 56.100 0.181 0.000 0.904 35 R CB 1.858 32.271 30.300 0.189 0.000 1.199 35 R HN 0.777 nan 8.270 nan 0.000 0.443 36 Q N 3.668 123.501 119.800 0.056 0.000 2.295 36 Q HA 0.199 4.539 4.340 0.000 0.000 0.259 36 Q C 0.180 176.190 176.000 0.016 0.000 0.976 36 Q CA -0.046 55.774 55.803 0.029 0.000 0.923 36 Q CB 0.770 29.513 28.738 0.008 0.000 1.185 36 Q HN 0.655 nan 8.270 nan 0.000 0.410 37 L N 2.355 123.587 121.223 0.015 0.000 2.249 37 L HA 0.128 4.468 4.340 0.000 0.000 0.207 37 L C 0.714 177.573 176.870 -0.019 0.000 1.090 37 L CA 0.404 55.237 54.840 -0.011 0.000 0.802 37 L CB -0.025 42.028 42.059 -0.010 0.000 0.947 37 L HN 0.729 nan 8.230 nan 0.000 0.453 38 S N -3.085 112.613 115.700 -0.003 0.000 2.588 38 S HA 0.356 4.826 4.470 0.000 0.000 0.269 38 S C -2.408 172.192 174.600 0.000 0.000 1.157 38 S CA -1.048 57.153 58.200 0.003 0.000 0.824 38 S CB 1.399 64.604 63.200 0.008 0.000 1.126 38 S HN -0.260 nan 8.310 nan 0.000 0.464 39 P HA -0.144 nan 4.420 nan 0.000 0.218 39 P C 0.239 177.346 177.300 -0.321 0.000 1.146 39 P CA 1.742 64.759 63.100 -0.138 0.000 0.820 39 P CB -0.360 31.274 31.700 -0.111 0.000 0.778 40 H N -2.391 116.687 119.070 0.014 0.000 2.662 40 H HA 0.318 4.874 4.556 0.000 0.000 0.268 40 H C -0.310 175.057 175.328 0.064 0.000 1.152 40 H CA -0.003 56.075 56.048 0.050 0.000 1.072 40 H CB 0.252 30.061 29.762 0.080 0.000 1.660 40 H HN -0.073 nan 8.280 nan 0.000 0.584 41 T N 1.444 116.060 114.554 0.105 0.000 2.937 41 T HA 0.389 4.739 4.350 0.000 0.000 0.297 41 T C -1.150 173.588 174.700 0.063 0.000 0.991 41 T CA -0.565 61.589 62.100 0.089 0.000 0.990 41 T CB 1.790 70.697 68.868 0.065 0.000 0.991 41 T HN 0.013 nan 8.240 nan 0.000 0.440 42 L N 3.458 124.726 121.223 0.075 0.000 2.346 42 L HA 0.839 5.179 4.340 0.000 0.000 0.274 42 L C -0.960 175.965 176.870 0.092 0.000 1.007 42 L CA -0.834 54.046 54.840 0.067 0.000 0.818 42 L CB 1.857 43.945 42.059 0.049 0.000 1.284 42 L HN 0.771 nan 8.230 nan 0.000 0.424 43 M N 3.674 123.340 119.600 0.110 0.000 2.263 43 M HA 0.581 5.061 4.480 0.000 0.000 0.295 43 M C -1.038 175.361 176.300 0.165 0.000 1.028 43 M CA -0.306 55.090 55.300 0.160 0.000 0.921 43 M CB 1.790 34.508 32.600 0.196 0.000 1.601 43 M HN 0.786 nan 8.290 nan 0.000 0.440 44 S N 3.768 119.528 115.700 0.100 0.000 2.638 44 S HA 0.927 5.397 4.470 0.000 0.000 0.298 44 S C -0.852 173.760 174.600 0.020 0.000 1.111 44 S CA -0.614 57.520 58.200 -0.110 0.000 1.027 44 S CB 1.382 64.515 63.200 -0.111 0.000 1.064 44 S HN 0.636 nan 8.310 nan 0.000 0.525 45 F N -1.920 118.078 119.950 0.080 0.000 2.654 45 F HA 0.948 5.475 4.527 0.000 0.000 0.308 45 F C -0.695 175.131 175.800 0.042 0.000 1.108 45 F CA -1.227 56.817 58.000 0.073 0.000 0.957 45 F CB 1.150 40.208 39.000 0.098 0.000 1.309 45 F HN 0.945 nan 8.300 nan 0.000 0.446 46 A N 0.863 123.812 122.820 0.215 0.000 2.594 46 A HA 1.005 5.325 4.320 0.000 0.000 0.295 46 A C -0.271 177.350 177.584 0.062 0.000 1.071 46 A CA -0.214 51.897 52.037 0.124 0.000 0.685 46 A CB 1.277 20.305 19.000 0.046 0.000 1.285 46 A HN 2.486 nan 8.150 nan 0.000 0.405 47 G N -0.041 108.785 108.800 0.042 0.000 2.366 47 G HA2 0.442 4.402 3.960 0.000 0.000 0.190 47 G HA3 0.442 4.402 3.960 0.000 0.000 0.190 47 G C -0.808 174.086 174.900 -0.011 0.000 1.299 47 G CA -0.006 45.079 45.100 -0.025 0.000 1.056 47 G HN 1.268 nan 8.290 nan 0.000 0.468 48 E N 1.389 121.563 120.200 -0.043 0.000 2.480 48 E HA 0.520 4.870 4.350 0.000 0.000 0.258 48 E C 1.543 178.153 176.600 0.016 0.000 0.984 48 E CA 1.328 57.712 56.400 -0.027 0.000 0.930 48 E CB 0.900 30.568 29.700 -0.053 0.000 0.936 48 E HN 1.468 nan 8.360 nan 0.000 0.466 49 A N 4.542 127.375 122.820 0.020 0.000 1.887 49 A HA -0.318 4.002 4.320 0.000 0.000 0.225 49 A C 1.941 179.553 177.584 0.046 0.000 1.464 49 A CA 2.789 54.848 52.037 0.037 0.000 0.717 49 A CB -1.612 17.403 19.000 0.026 0.000 0.848 49 A HN 0.792 nan 8.150 nan 0.000 0.477 50 G N -1.782 107.040 108.800 0.037 0.000 2.459 50 G HA2 -0.007 3.953 3.960 0.000 0.000 0.213 50 G HA3 -0.007 3.953 3.960 0.000 0.000 0.213 50 G C 1.032 175.970 174.900 0.064 0.000 1.155 50 G CA 1.073 46.199 45.100 0.044 0.000 0.811 50 G HN 0.495 nan 8.290 nan 0.000 0.534 51 D N 0.645 121.093 120.400 0.081 0.000 2.182 51 D HA -0.106 4.534 4.640 0.000 0.000 0.201 51 D C 2.448 178.817 176.300 0.115 0.000 0.986 51 D CA 1.240 55.341 54.000 0.169 0.000 0.847 51 D CB -0.560 40.343 40.800 0.171 0.000 0.942 51 D HN 0.167 nan 8.370 nan 0.000 0.467 52 T N 0.515 115.096 114.554 0.044 0.000 2.580 52 T HA -0.147 4.203 4.350 0.000 0.000 0.265 52 T C 2.150 176.673 174.700 -0.296 0.000 1.063 52 T CA 1.503 63.586 62.100 -0.028 0.000 1.170 52 T CB -0.308 68.634 68.868 0.123 0.000 0.863 52 T HN -0.049 nan 8.240 nan 0.000 0.418 53 V N 1.529 121.327 119.914 -0.194 0.000 2.379 53 V HA -0.112 4.008 4.120 0.000 0.000 0.245 53 V C 2.779 178.773 176.094 -0.166 0.000 1.044 53 V CA 1.399 63.542 62.300 -0.261 0.000 1.036 53 V CB -0.577 31.220 31.823 -0.044 0.000 0.664 53 V HN 0.443 nan 8.190 nan 0.000 0.453 54 Q N -0.854 118.928 119.800 -0.031 0.000 2.135 54 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 54 Q C 2.124 178.133 176.000 0.016 0.000 0.981 54 Q CA 2.088 57.919 55.803 0.048 0.000 0.856 54 Q CB -0.415 28.416 28.738 0.154 0.000 0.902 54 Q HN 0.710 nan 8.270 nan 0.000 0.425 55 F N 0.776 120.572 119.950 -0.258 0.000 2.128 55 F HA -0.122 4.405 4.527 0.000 0.000 0.295 55 F C 2.232 177.874 175.800 -0.263 0.000 1.100 55 F CA 1.184 58.905 58.000 -0.464 0.000 1.260 55 F CB -0.144 38.459 39.000 -0.662 0.000 1.009 55 F HN 0.043 nan 8.300 nan 0.000 0.476 56 A N 0.371 122.965 122.820 -0.376 0.000 1.865 56 A HA -0.252 4.068 4.320 0.000 0.000 0.217 56 A C 2.088 179.509 177.584 -0.272 0.000 1.191 56 A CA 2.122 53.903 52.037 -0.427 0.000 0.623 56 A CB -1.046 17.476 19.000 -0.796 0.000 0.826 56 A HN 0.562 nan 8.150 nan 0.000 0.444 57 E N -1.855 118.233 120.200 -0.188 0.000 2.110 57 E HA -0.207 4.143 4.350 0.000 0.000 0.193 57 E C 1.877 178.438 176.600 -0.065 0.000 0.988 57 E CA 1.394 57.742 56.400 -0.087 0.000 0.804 57 E CB -0.302 29.377 29.700 -0.034 0.000 0.745 57 E HN 0.801 nan 8.360 nan 0.000 0.458 58 Y N 1.474 121.652 120.300 -0.202 0.000 2.145 58 Y HA -0.229 4.321 4.550 0.000 0.000 0.286 58 Y C 1.981 177.769 175.900 -0.186 0.000 1.145 58 Y CA 1.249 59.248 58.100 -0.168 0.000 1.148 58 Y CB -0.097 38.254 38.460 -0.182 0.000 0.981 58 Y HN -0.046 nan 8.280 nan 0.000 0.507 59 I N 0.887 121.198 120.570 -0.432 0.000 2.226 59 I HA -0.312 3.858 4.170 0.000 0.000 0.245 59 I C 2.494 178.458 176.117 -0.255 0.000 1.100 59 I CA 1.736 62.801 61.300 -0.392 0.000 1.374 59 I CB -1.508 36.242 38.000 -0.417 0.000 1.057 59 I HN 0.434 nan 8.210 nan 0.000 0.413 60 Q N 0.964 120.647 119.800 -0.194 0.000 2.061 60 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 60 Q C 2.337 178.258 176.000 -0.132 0.000 0.984 60 Q CA 2.492 58.222 55.803 -0.122 0.000 0.846 60 Q CB -0.043 28.652 28.738 -0.072 0.000 0.902 60 Q HN 0.470 nan 8.270 nan 0.000 0.421 61 A N 0.808 123.542 122.820 -0.143 0.000 1.883 61 A HA -0.278 4.042 4.320 0.000 0.000 0.217 61 A C 1.754 179.241 177.584 -0.162 0.000 1.186 61 A CA 2.027 53.991 52.037 -0.123 0.000 0.624 61 A CB -0.961 17.983 19.000 -0.094 0.000 0.822 61 A HN 0.581 nan 8.150 nan 0.000 0.444 62 N N -0.177 118.362 118.700 -0.268 0.000 2.166 62 N HA -0.067 4.673 4.740 0.000 0.000 0.186 62 N C 1.521 176.868 175.510 -0.273 0.000 1.019 62 N CA 1.566 54.444 53.050 -0.287 0.000 0.856 62 N CB -0.203 38.055 38.487 -0.381 0.000 0.993 62 N HN 0.503 nan 8.380 nan 0.000 0.426 63 I N 0.573 120.986 120.570 -0.262 0.000 2.286 63 I HA -0.191 3.979 4.170 0.000 0.000 0.245 63 I C 1.833 177.901 176.117 -0.081 0.000 1.104 63 I CA 1.098 62.272 61.300 -0.210 0.000 1.397 63 I CB -0.647 37.237 38.000 -0.193 0.000 1.072 63 I HN 0.278 nan 8.210 nan 0.000 0.417 64 Q N 0.426 120.182 119.800 -0.074 0.000 2.124 64 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 64 Q C 2.268 178.256 176.000 -0.021 0.000 0.977 64 Q CA 1.283 57.066 55.803 -0.034 0.000 0.850 64 Q CB -0.148 28.567 28.738 -0.037 0.000 0.901 64 Q HN 0.343 nan 8.270 nan 0.000 0.429 65 L N -0.446 120.752 121.223 -0.040 0.000 2.027 65 L HA -0.190 4.150 4.340 0.000 0.000 0.206 65 L C 2.100 178.957 176.870 -0.022 0.000 1.074 65 L CA 1.745 56.563 54.840 -0.037 0.000 0.745 65 L CB -0.684 41.342 42.059 -0.055 0.000 0.898 65 L HN 0.188 nan 8.230 nan 0.000 0.433 66 Y N -0.379 119.842 120.300 -0.132 0.000 2.181 66 Y HA -0.274 4.276 4.550 0.000 0.000 0.288 66 Y C 2.595 178.459 175.900 -0.060 0.000 1.146 66 Y CA 1.948 59.979 58.100 -0.115 0.000 1.164 66 Y CB -0.145 38.208 38.460 -0.178 0.000 0.982 66 Y HN 0.271 nan 8.280 nan 0.000 0.515 67 S N 0.331 116.142 115.700 0.185 0.000 2.368 67 S HA -0.183 4.287 4.470 0.000 0.000 0.225 67 S C 1.867 176.497 174.600 0.050 0.000 1.030 67 S CA 1.444 59.725 58.200 0.136 0.000 0.999 67 S CB -0.317 62.928 63.200 0.075 0.000 0.844 67 S HN 0.398 nan 8.310 nan 0.000 0.459 68 I N 1.435 122.009 120.570 0.006 0.000 2.252 68 I HA -0.074 4.096 4.170 0.000 0.000 0.245 68 I C 2.569 178.657 176.117 -0.047 0.000 1.102 68 I CA 1.158 62.449 61.300 -0.015 0.000 1.385 68 I CB -1.001 36.986 38.000 -0.021 0.000 1.064 68 I HN 0.284 nan 8.210 nan 0.000 0.414 69 R N 0.752 121.193 120.500 -0.097 0.000 2.096 69 R HA -0.203 4.138 4.340 0.000 0.000 0.235 69 R C 1.710 177.913 176.300 -0.161 0.000 1.127 69 R CA 1.594 57.607 56.100 -0.145 0.000 0.968 69 R CB 0.142 30.312 30.300 -0.216 0.000 0.861 69 R HN 0.159 nan 8.270 nan 0.000 0.440 70 E N -0.208 119.883 120.200 -0.181 0.000 2.460 70 E HA -0.007 4.343 4.350 0.000 0.000 0.200 70 E C -0.504 176.107 176.600 0.018 0.000 1.011 70 E CA 0.317 56.642 56.400 -0.124 0.000 0.912 70 E CB 0.411 29.994 29.700 -0.196 0.000 0.953 70 E HN 0.248 nan 8.360 nan 0.000 0.494 71 D N -0.535 119.892 120.400 0.046 0.000 2.708 71 D HA -0.276 4.364 4.640 0.000 0.000 0.236 71 D C -1.302 175.122 176.300 0.207 0.000 1.146 71 D CA 0.662 54.715 54.000 0.088 0.000 0.662 71 D CB -1.188 39.645 40.800 0.055 0.000 1.059 71 D HN 0.227 nan 8.370 nan 0.000 0.428 72 Y N -0.418 119.911 120.300 0.048 0.000 2.625 72 Y HA 0.492 5.042 4.550 0.000 0.000 0.338 72 Y C -1.021 174.942 175.900 0.104 0.000 1.123 72 Y CA -1.148 56.996 58.100 0.073 0.000 1.046 72 Y CB 1.487 39.999 38.460 0.087 0.000 1.299 72 Y HN -0.011 nan 8.280 nan 0.000 0.464 73 E N 3.888 123.906 120.200 -0.305 0.000 2.145 73 E HA 0.415 4.765 4.350 0.000 0.000 0.270 73 E C -1.329 175.136 176.600 -0.225 0.000 0.906 73 E CA -0.559 55.728 56.400 -0.188 0.000 0.761 73 E CB 0.875 30.469 29.700 -0.177 0.000 1.116 73 E HN 0.693 nan 8.360 nan 0.000 0.408 74 L N 3.341 124.491 121.223 -0.121 0.000 2.485 74 L HA 0.043 4.383 4.340 0.000 0.000 0.275 74 L C 0.739 177.533 176.870 -0.127 0.000 1.207 74 L CA 0.005 54.747 54.840 -0.163 0.000 0.855 74 L CB 0.681 42.514 42.059 -0.377 0.000 1.114 74 L HN 0.643 nan 8.230 nan 0.000 0.485 75 S N 2.455 118.104 115.700 -0.084 0.000 2.579 75 S HA 0.147 4.617 4.470 0.000 0.000 0.275 75 S C -1.831 172.740 174.600 -0.049 0.000 1.345 75 S CA -1.099 57.068 58.200 -0.056 0.000 1.031 75 S CB 0.952 64.138 63.200 -0.023 0.000 0.892 75 S HN 0.422 nan 8.310 nan 0.000 0.529 76 P HA -0.162 nan 4.420 nan 0.000 0.216 76 P C 1.825 179.086 177.300 -0.066 0.000 1.153 76 P CA 1.025 64.149 63.100 0.041 0.000 0.858 76 P CB 0.002 31.799 31.700 0.162 0.000 0.789 77 Q N -0.264 119.516 119.800 -0.034 0.000 2.124 77 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 77 Q C 1.977 177.855 176.000 -0.202 0.000 0.977 77 Q CA 2.087 57.782 55.803 -0.180 0.000 0.850 77 Q CB -0.772 27.980 28.738 0.023 0.000 0.901 77 Q HN 0.115 nan 8.270 nan 0.000 0.429 78 A N -0.170 122.578 122.820 -0.119 0.000 1.898 78 A HA -0.101 4.219 4.320 0.000 0.000 0.216 78 A C 2.358 179.875 177.584 -0.112 0.000 1.181 78 A CA 1.517 53.488 52.037 -0.109 0.000 0.620 78 A CB -0.691 18.237 19.000 -0.120 0.000 0.819 78 A HN 0.243 nan 8.150 nan 0.000 0.442 79 V N 1.029 120.865 119.914 -0.130 0.000 2.343 79 V HA -0.242 3.878 4.120 0.000 0.000 0.247 79 V C 3.036 179.104 176.094 -0.043 0.000 1.051 79 V CA 2.394 64.645 62.300 -0.081 0.000 1.036 79 V CB -0.874 30.900 31.823 -0.081 0.000 0.654 79 V HN 0.827 nan 8.190 nan 0.000 0.451 80 S N -0.594 114.983 115.700 -0.205 0.000 2.383 80 S HA -0.183 4.287 4.470 0.000 0.000 0.227 80 S C 2.046 176.542 174.600 -0.173 0.000 1.026 80 S CA 1.721 59.753 58.200 -0.280 0.000 0.981 80 S CB -0.475 62.215 63.200 -0.850 0.000 0.818 80 S HN 0.486 nan 8.310 nan 0.000 0.472 81 S N 1.021 116.629 115.700 -0.153 0.000 2.383 81 S HA 0.090 4.560 4.470 0.000 0.000 0.227 81 S C 1.303 175.902 174.600 -0.001 0.000 1.026 81 S CA 1.091 59.248 58.200 -0.071 0.000 0.981 81 S CB -0.585 62.583 63.200 -0.054 0.000 0.818 81 S HN 0.654 nan 8.310 nan 0.000 0.472 82 F N 2.195 122.089 119.950 -0.093 0.000 2.146 82 F HA -0.101 4.426 4.527 0.000 0.000 0.298 82 F C 2.038 177.828 175.800 -0.016 0.000 1.096 82 F CA 1.023 58.986 58.000 -0.061 0.000 1.275 82 F CB -0.303 38.636 39.000 -0.102 0.000 1.008 82 F HN -0.052 nan 8.300 nan 0.000 0.480 83 V N 1.132 121.032 119.914 -0.023 0.000 2.427 83 V HA -0.258 3.862 4.120 0.000 0.000 0.248 83 V C 2.589 178.679 176.094 -0.007 0.000 1.051 83 V CA 2.126 64.414 62.300 -0.020 0.000 1.048 83 V CB -0.776 31.112 31.823 0.108 0.000 0.666 83 V HN 0.331 nan 8.190 nan 0.000 0.456 84 R N -0.256 120.225 120.500 -0.032 0.000 2.075 84 R HA -0.212 4.128 4.340 0.000 0.000 0.232 84 R C 2.423 178.692 176.300 -0.052 0.000 1.126 84 R CA 1.964 58.049 56.100 -0.026 0.000 0.963 84 R CB -0.202 30.079 30.300 -0.032 0.000 0.858 84 R HN 0.603 nan 8.270 nan 0.000 0.435 85 Q N 0.049 119.790 119.800 -0.097 0.000 2.084 85 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 85 Q C 1.660 177.602 176.000 -0.097 0.000 0.978 85 Q CA 1.452 57.196 55.803 -0.098 0.000 0.844 85 Q CB 0.172 28.841 28.738 -0.114 0.000 0.898 85 Q HN 0.267 nan 8.270 nan 0.000 0.426 86 E N 0.409 120.513 120.200 -0.160 0.000 2.077 86 E HA -0.169 4.181 4.350 0.000 0.000 0.193 86 E C 2.079 178.735 176.600 0.094 0.000 0.989 86 E CA 0.917 57.300 56.400 -0.028 0.000 0.800 86 E CB -0.184 29.504 29.700 -0.020 0.000 0.746 86 E HN 0.439 nan 8.360 nan 0.000 0.452 87 L N 0.255 121.513 121.223 0.058 0.000 2.109 87 L HA -0.081 4.259 4.340 0.000 0.000 0.207 87 L C 2.460 179.318 176.870 -0.019 0.000 1.086 87 L CA 0.953 55.782 54.840 -0.018 0.000 0.760 87 L CB -0.409 41.600 42.059 -0.084 0.000 0.910 87 L HN 0.043 nan 8.230 nan 0.000 0.437 88 A N -0.231 122.574 122.820 -0.026 0.000 2.015 88 A HA -0.138 4.182 4.320 0.000 0.000 0.219 88 A C 1.336 178.910 177.584 -0.017 0.000 1.163 88 A CA 0.877 52.893 52.037 -0.034 0.000 0.646 88 A CB -0.327 18.651 19.000 -0.037 0.000 0.806 88 A HN 0.244 nan 8.150 nan 0.000 0.448 89 K N 0.326 120.727 120.400 0.002 0.000 2.054 89 K HA 0.241 4.561 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 -0.095 56.199 56.287 0.011 0.000 1.079 89 K CB -0.197 32.319 32.500 0.027 0.000 1.331 89 K HN 0.393 nan 8.250 nan 0.000 0.317 90 R N -0.549 119.943 120.500 -0.013 0.000 3.946 90 R HA -0.211 4.129 4.340 0.000 0.000 0.329 90 R C 0.294 176.582 176.300 -0.020 0.000 1.209 90 R CA 1.021 57.112 56.100 -0.015 0.000 0.909 90 R CB -2.082 28.208 30.300 -0.015 0.000 1.355 90 R HN 0.686 nan 8.270 nan 0.000 0.539 91 S N -1.136 114.547 115.700 -0.028 0.000 2.719 91 S HA 0.365 4.835 4.470 0.000 0.000 0.285 91 S C 1.125 175.694 174.600 -0.051 0.000 1.137 91 S CA -0.582 57.592 58.200 -0.043 0.000 1.012 91 S CB 1.962 65.125 63.200 -0.062 0.000 1.134 91 S HN 0.326 nan 8.310 nan 0.000 0.544 92 R N 0.316 120.780 120.500 -0.060 0.000 2.080 92 R HA -0.004 4.336 4.340 0.000 0.000 0.236 92 R C 0.734 176.991 176.300 -0.071 0.000 1.137 92 R CA 1.283 57.347 56.100 -0.059 0.000 0.943 92 R CB -0.056 30.208 30.300 -0.059 0.000 0.846 92 R HN 0.704 nan 8.270 nan 0.000 0.431 93 R N 0.836 121.272 120.500 -0.107 0.000 2.521 93 R HA 0.329 4.669 4.340 0.000 0.000 0.295 93 R C -2.624 173.567 176.300 -0.183 0.000 1.183 93 R CA -1.913 54.112 56.100 -0.125 0.000 0.957 93 R CB 1.690 31.911 30.300 -0.133 0.000 1.171 93 R HN 0.067 nan 8.270 nan 0.000 0.494 94 P HA 0.007 nan 4.420 nan 0.000 0.269 94 P C -1.136 176.093 177.300 -0.119 0.000 1.209 94 P CA -0.054 62.986 63.100 -0.100 0.000 0.776 94 P CB 0.380 32.083 31.700 0.005 0.000 0.876 95 Y N 1.231 121.477 120.300 -0.091 0.000 2.480 95 Y HA 0.085 4.635 4.550 0.000 0.000 0.341 95 Y C 1.199 177.002 175.900 -0.161 0.000 1.031 95 Y CA 0.575 58.584 58.100 -0.153 0.000 1.295 95 Y CB 0.181 38.469 38.460 -0.286 0.000 1.162 95 Y HN 0.286 nan 8.280 nan 0.000 0.523 96 Q N 3.585 123.371 119.800 -0.022 0.000 2.810 96 Q HA 0.398 4.738 4.340 0.000 0.000 0.236 96 Q C -1.165 174.743 176.000 -0.153 0.000 1.278 96 Q CA -0.346 55.349 55.803 -0.179 0.000 1.065 96 Q CB 0.483 29.056 28.738 -0.275 0.000 1.364 96 Q HN 0.367 nan 8.270 nan 0.000 0.570 97 V N 1.717 121.552 119.914 -0.132 0.000 2.638 97 V HA 0.390 4.510 4.120 0.000 0.000 0.306 97 V C -0.435 175.572 176.094 -0.145 0.000 1.052 97 V CA -1.098 61.112 62.300 -0.150 0.000 0.885 97 V CB 2.153 33.815 31.823 -0.269 0.000 0.999 97 V HN 0.559 nan 8.190 nan 0.000 0.424 98 N N 2.489 121.095 118.700 -0.157 0.000 2.361 98 N HA 0.786 5.526 4.740 0.000 0.000 0.302 98 N C -0.686 174.717 175.510 -0.179 0.000 1.074 98 N CA -0.308 52.508 53.050 -0.390 0.000 0.850 98 N CB 2.713 40.682 38.487 -0.864 0.000 1.228 98 N HN 0.684 nan 8.380 nan 0.000 0.491 99 V N -1.102 118.802 119.914 -0.017 0.000 3.130 99 V HA 0.678 4.798 4.120 0.000 0.000 0.310 99 V C -1.045 175.280 176.094 0.385 0.000 1.158 99 V CA -0.916 61.538 62.300 0.257 0.000 1.029 99 V CB 2.271 34.270 31.823 0.293 0.000 1.057 99 V HN 0.424 nan 8.190 nan 0.000 0.436 100 L N 2.807 124.200 121.223 0.284 0.000 2.385 100 L HA 0.646 4.986 4.340 0.000 0.000 0.273 100 L C -1.034 175.947 176.870 0.185 0.000 0.990 100 L CA -0.510 54.454 54.840 0.207 0.000 0.821 100 L CB 2.149 44.285 42.059 0.129 0.000 1.279 100 L HN 0.605 nan 8.230 nan 0.000 0.412 101 I N 2.278 122.969 120.570 0.201 0.000 2.410 101 I HA 0.419 4.589 4.170 0.000 0.000 0.286 101 I C 0.265 176.502 176.117 0.199 0.000 1.009 101 I CA -0.376 61.044 61.300 0.200 0.000 1.111 101 I CB 1.951 40.079 38.000 0.213 0.000 1.262 101 I HN 0.625 nan 8.210 nan 0.000 0.443 102 G N 4.039 112.924 108.800 0.141 0.000 2.422 102 G HA2 0.709 4.669 3.960 0.000 0.000 0.317 102 G HA3 0.709 4.669 3.960 0.000 0.000 0.317 102 G C -0.488 174.491 174.900 0.132 0.000 1.210 102 G CA -0.532 44.639 45.100 0.118 0.000 0.930 102 G HN 0.757 nan 8.290 nan 0.000 0.468 103 G N -0.068 108.820 108.800 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 -2.097 172.902 174.900 0.166 0.000 1.369 103 G CA -0.775 44.422 45.100 0.162 0.000 0.912 103 G HN 0.562 nan 8.290 nan 0.000 0.479 104 Y N 1.401 121.765 120.300 0.107 0.000 2.345 104 Y HA 0.385 4.935 4.550 0.000 0.000 0.331 104 Y C 0.656 176.575 175.900 0.033 0.000 0.959 104 Y CA -0.724 57.425 58.100 0.082 0.000 1.204 104 Y CB 1.760 40.291 38.460 0.119 0.000 1.135 104 Y HN 0.644 nan 8.280 nan 0.000 0.477 105 D N 2.319 122.539 120.400 -0.301 0.000 2.196 105 D HA -0.089 4.551 4.640 0.000 0.000 0.228 105 D C 0.094 176.291 176.300 -0.172 0.000 1.028 105 D CA 1.224 55.117 54.000 -0.179 0.000 0.924 105 D CB 0.225 40.933 40.800 -0.154 0.000 1.025 105 D HN 0.599 nan 8.370 nan 0.000 0.438 106 N N 0.964 119.600 118.700 -0.106 0.000 2.802 106 N HA 0.099 4.839 4.740 0.000 0.000 0.288 106 N C -0.744 174.623 175.510 -0.240 0.000 1.268 106 N CA 0.177 53.197 53.050 -0.050 0.000 1.035 106 N CB 0.623 39.168 38.487 0.097 0.000 1.353 106 N HN 0.252 nan 8.380 nan 0.000 0.522 107 K N 0.907 120.960 120.400 -0.579 0.000 2.498 107 K HA 0.412 4.732 4.320 0.000 0.000 0.254 107 K C -2.782 173.455 176.600 -0.605 0.000 0.933 107 K CA -1.519 54.503 56.287 -0.442 0.000 0.806 107 K CB 3.114 35.492 32.500 -0.204 0.000 1.301 107 K HN -0.037 nan 8.250 nan 0.000 0.432 108 P HA 0.211 nan 4.420 nan 0.000 0.281 108 P C -1.173 176.060 177.300 -0.113 0.000 1.249 108 P CA -0.290 62.721 63.100 -0.148 0.000 0.810 108 P CB 1.149 32.894 31.700 0.074 0.000 1.008 109 E N 0.721 120.874 120.200 -0.078 0.000 2.314 109 E HA 0.501 4.851 4.350 0.000 0.000 0.272 109 E C -1.347 175.156 176.600 -0.161 0.000 0.884 109 E CA -0.902 55.404 56.400 -0.156 0.000 0.753 109 E CB 2.080 31.706 29.700 -0.124 0.000 1.213 109 E HN 0.225 nan 8.360 nan 0.000 0.432 110 L N 3.117 124.145 121.223 -0.325 0.000 2.376 110 L HA 0.459 4.799 4.340 0.000 0.000 0.275 110 L C -1.991 174.645 176.870 -0.390 0.000 0.987 110 L CA -0.470 54.237 54.840 -0.222 0.000 0.828 110 L CB 0.663 42.648 42.059 -0.123 0.000 1.249 110 L HN 0.447 nan 8.230 nan 0.000 0.409 111 Y N 3.192 123.496 120.300 0.007 0.000 2.364 111 Y HA 0.561 5.111 4.550 0.000 0.000 0.340 111 Y C -0.067 175.850 175.900 0.029 0.000 0.975 111 Y CA -0.371 57.734 58.100 0.009 0.000 1.089 111 Y CB 1.808 40.283 38.460 0.026 0.000 1.192 111 Y HN 0.545 nan 8.280 nan 0.000 0.454 112 Q N 4.214 124.104 119.800 0.151 0.000 2.333 112 Q HA 0.683 5.023 4.340 0.000 0.000 0.265 112 Q C -1.641 174.470 176.000 0.184 0.000 0.989 112 Q CA -0.467 55.401 55.803 0.109 0.000 0.842 112 Q CB 0.976 29.681 28.738 -0.054 0.000 1.262 112 Q HN 0.749 nan 8.270 nan 0.000 0.451 113 I N 3.788 124.538 120.570 0.299 0.000 2.499 113 I HA 0.269 4.439 4.170 0.000 0.000 0.288 113 I C -0.658 175.587 176.117 0.213 0.000 1.048 113 I CA -1.009 60.419 61.300 0.213 0.000 1.062 113 I CB 1.817 39.904 38.000 0.144 0.000 1.238 113 I HN 0.680 nan 8.210 nan 0.000 0.426 114 D N 4.370 124.848 120.400 0.130 0.000 2.432 114 D HA 0.072 4.712 4.640 0.000 0.000 0.258 114 D C 0.890 177.154 176.300 -0.059 0.000 1.146 114 D CA -0.502 53.508 54.000 0.017 0.000 1.015 114 D CB 0.433 41.273 40.800 0.066 0.000 1.107 114 D HN 0.637 nan 8.370 nan 0.000 0.529 115 Y N -1.320 118.893 120.300 -0.145 0.000 2.465 115 Y HA -0.001 4.549 4.550 0.000 0.000 0.289 115 Y C 1.444 177.282 175.900 -0.103 0.000 1.150 115 Y CA 0.793 58.800 58.100 -0.155 0.000 1.293 115 Y CB -0.515 37.858 38.460 -0.145 0.000 0.977 115 Y HN 0.213 nan 8.280 nan 0.000 0.556 116 L N 0.602 121.456 121.223 -0.614 0.000 2.492 116 L HA 0.268 4.608 4.340 0.000 0.000 0.223 116 L C 1.698 178.443 176.870 -0.209 0.000 1.132 116 L CA 0.718 55.285 54.840 -0.456 0.000 0.850 116 L CB -0.349 41.413 42.059 -0.496 0.000 0.966 116 L HN 0.598 nan 8.230 nan 0.000 0.454 117 G N 0.120 108.830 108.800 -0.151 0.000 2.131 117 G HA2 -0.214 3.746 3.960 0.000 0.000 0.201 117 G HA3 -0.214 3.746 3.960 0.000 0.000 0.201 117 G C 0.161 175.026 174.900 -0.060 0.000 1.000 117 G CA -0.041 45.011 45.100 -0.080 0.000 0.680 117 G HN 0.208 nan 8.290 nan 0.000 0.514 118 T N 1.075 115.590 114.554 -0.065 0.000 2.723 118 T HA 0.479 4.829 4.350 0.000 0.000 0.297 118 T C 0.205 174.913 174.700 0.012 0.000 0.925 118 T CA 0.225 62.304 62.100 -0.036 0.000 1.030 118 T CB 1.604 70.444 68.868 -0.046 0.000 0.905 118 T HN 0.471 nan 8.240 nan 0.000 0.502 119 K N 2.734 123.145 120.400 0.018 0.000 2.207 119 K HA 0.746 5.066 4.320 0.000 0.000 0.255 119 K C -1.470 175.163 176.600 0.055 0.000 0.941 119 K CA -0.771 55.549 56.287 0.056 0.000 0.825 119 K CB 1.676 34.207 32.500 0.052 0.000 1.119 119 K HN 0.388 nan 8.250 nan 0.000 0.430 120 V N 2.526 122.488 119.914 0.079 0.000 3.048 120 V HA 0.280 4.400 4.120 0.000 0.000 0.303 120 V C -1.571 174.540 176.094 0.028 0.000 1.214 120 V CA -0.716 61.602 62.300 0.029 0.000 0.984 120 V CB 2.105 33.901 31.823 -0.044 0.000 1.054 120 V HN 0.907 nan 8.190 nan 0.000 0.430 121 E N 4.834 125.008 120.200 -0.044 0.000 2.175 121 E HA 0.649 4.999 4.350 0.000 0.000 0.278 121 E C -1.670 174.779 176.600 -0.251 0.000 0.969 121 E CA -0.318 55.945 56.400 -0.228 0.000 0.796 121 E CB 1.537 31.065 29.700 -0.287 0.000 1.104 121 E HN 0.611 nan 8.360 nan 0.000 0.395 122 L N 4.072 125.116 121.223 -0.298 0.000 2.359 122 L HA 0.386 4.726 4.340 0.000 0.000 0.256 122 L C -2.050 174.614 176.870 -0.342 0.000 1.026 122 L CA -2.015 52.622 54.840 -0.338 0.000 0.828 122 L CB 2.117 43.952 42.059 -0.373 0.000 1.406 122 L HN 0.322 nan 8.230 nan 0.000 0.413 123 P HA -0.019 nan 4.420 nan 0.000 0.220 123 P C -1.330 175.791 177.300 -0.297 0.000 1.152 123 P CA 1.062 63.910 63.100 -0.420 0.000 0.812 123 P CB 0.181 31.473 31.700 -0.681 0.000 0.792 124 Y N -3.956 116.177 120.300 -0.277 0.000 2.552 124 Y HA 0.785 5.335 4.550 0.000 0.000 0.337 124 Y C -0.243 175.674 175.900 0.028 0.000 1.094 124 Y CA -1.634 56.394 58.100 -0.121 0.000 1.028 124 Y CB 0.671 39.063 38.460 -0.113 0.000 1.321 124 Y HN -0.121 nan 8.280 nan 0.000 0.456 125 G N 0.088 109.030 108.800 0.236 0.000 2.682 125 G HA2 0.918 4.878 3.960 0.000 0.000 0.290 125 G HA3 0.918 4.878 3.960 0.000 0.000 0.290 125 G C -1.947 173.024 174.900 0.117 0.000 1.425 125 G CA -0.630 44.630 45.100 0.266 0.000 0.807 125 G HN 1.473 nan 8.290 nan 0.000 0.482 126 A N -0.177 122.651 122.820 0.014 0.000 2.599 126 A HA 0.749 5.069 4.320 0.000 0.000 0.294 126 A C -1.750 175.695 177.584 -0.231 0.000 1.055 126 A CA -0.681 51.243 52.037 -0.189 0.000 0.683 126 A CB 1.394 20.153 19.000 -0.401 0.000 1.278 126 A HN 0.791 nan 8.150 nan 0.000 0.412 127 H N -0.139 118.921 119.070 -0.017 0.000 2.569 127 H HA 0.724 5.280 4.556 0.000 0.000 0.357 127 H C 0.870 176.182 175.328 -0.027 0.000 1.153 127 H CA 0.668 56.718 56.048 0.004 0.000 1.193 127 H CB 1.737 31.512 29.762 0.022 0.000 1.602 127 H HN 2.005 nan 8.280 nan 0.000 0.523 128 G N 0.970 109.838 108.800 0.114 0.000 2.512 128 G HA2 -0.334 3.626 3.960 0.000 0.000 0.240 128 G HA3 -0.334 3.626 3.960 0.000 0.000 0.240 128 G C 0.187 175.082 174.900 -0.009 0.000 1.246 128 G CA 0.414 45.481 45.100 -0.055 0.000 0.919 128 G HN 0.557 nan 8.290 nan 0.000 0.577 129 Y N 1.593 122.006 120.300 0.188 0.000 2.516 129 Y HA 0.111 4.661 4.550 0.000 0.000 0.291 129 Y C 3.275 179.325 175.900 0.250 0.000 1.131 129 Y CA 1.521 59.773 58.100 0.254 0.000 1.281 129 Y CB -0.410 38.145 38.460 0.158 0.000 1.013 129 Y HN 0.406 nan 8.280 nan 0.000 0.554 130 S N -0.093 115.767 115.700 0.266 0.000 2.365 130 S HA -0.258 4.212 4.470 0.000 0.000 0.225 130 S C 2.513 177.113 174.600 0.001 0.000 1.039 130 S CA 1.472 59.763 58.200 0.151 0.000 1.033 130 S CB -1.072 62.104 63.200 -0.040 0.000 0.887 130 S HN 0.656 nan 8.310 nan 0.000 0.447 131 G N 0.595 109.252 108.800 -0.237 0.000 2.469 131 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 131 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 131 G C 1.084 175.764 174.900 -0.366 0.000 1.136 131 G CA 0.702 45.367 45.100 -0.726 0.000 0.759 131 G HN 0.490 nan 8.290 nan 0.000 0.562 132 F N -0.388 119.471 119.950 -0.152 0.000 2.250 132 F HA -0.013 4.514 4.527 0.000 0.000 0.301 132 F C 2.063 177.705 175.800 -0.262 0.000 1.077 132 F CA 1.100 58.973 58.000 -0.211 0.000 1.348 132 F CB -0.109 38.680 39.000 -0.352 0.000 1.040 132 F HN 0.251 nan 8.300 nan 0.000 0.509 133 Y N -2.384 117.993 120.300 0.129 0.000 2.535 133 Y HA 0.053 4.603 4.550 0.000 0.000 0.264 133 Y C 2.409 178.316 175.900 0.012 0.000 1.087 133 Y CA 0.674 58.821 58.100 0.077 0.000 1.285 133 Y CB -0.802 37.695 38.460 0.062 0.000 1.200 133 Y HN -0.028 nan 8.280 nan 0.000 0.514 134 T N -3.003 111.593 114.554 0.070 0.000 3.031 134 T HA -0.030 4.320 4.350 0.000 0.000 0.254 134 T C 1.489 176.197 174.700 0.013 0.000 1.060 134 T CA 0.493 62.577 62.100 -0.026 0.000 1.135 134 T CB -0.633 68.149 68.868 -0.143 0.000 0.896 134 T HN 0.031 nan 8.240 nan 0.000 0.472 135 F N 3.232 123.225 119.950 0.072 0.000 2.269 135 F HA 0.041 4.568 4.527 0.000 0.000 0.301 135 F C 2.923 178.779 175.800 0.093 0.000 1.082 135 F CA 0.530 58.589 58.000 0.098 0.000 1.360 135 F CB -0.807 38.224 39.000 0.052 0.000 1.041 135 F HN 0.425 nan 8.300 nan 0.000 0.512 136 S N -0.654 115.196 115.700 0.250 0.000 2.425 136 S HA -0.044 4.426 4.470 0.000 0.000 0.225 136 S C 2.071 176.781 174.600 0.183 0.000 1.024 136 S CA 0.361 58.671 58.200 0.184 0.000 0.951 136 S CB -0.730 62.552 63.200 0.136 0.000 0.796 136 S HN 0.368 nan 8.310 nan 0.000 0.498 137 L N 0.816 122.144 121.223 0.176 0.000 1.976 137 L HA -0.008 4.332 4.340 0.000 0.000 0.209 137 L C 2.605 179.612 176.870 0.227 0.000 1.071 137 L CA 1.483 56.454 54.840 0.219 0.000 0.746 137 L CB -0.519 41.614 42.059 0.124 0.000 0.890 137 L HN 0.343 nan 8.230 nan 0.000 0.432 138 L N -0.773 120.464 121.223 0.023 0.000 2.083 138 L HA -0.249 4.091 4.340 0.000 0.000 0.209 138 L C 2.138 178.924 176.870 -0.139 0.000 1.083 138 L CA 0.989 55.675 54.840 -0.256 0.000 0.752 138 L CB -0.712 40.786 42.059 -0.935 0.000 0.899 138 L HN 0.268 nan 8.230 nan 0.000 0.433 139 D N -1.025 119.420 120.400 0.074 0.000 2.182 139 D HA -0.223 4.417 4.640 0.000 0.000 0.201 139 D C 2.022 178.444 176.300 0.204 0.000 0.986 139 D CA 1.299 55.429 54.000 0.216 0.000 0.847 139 D CB 0.027 40.952 40.800 0.210 0.000 0.942 139 D HN 0.375 nan 8.370 nan 0.000 0.467 140 H N -0.922 118.184 119.070 0.060 0.000 2.344 140 H HA 0.052 4.608 4.556 0.000 0.000 0.307 140 H C 1.164 176.407 175.328 -0.142 0.000 1.057 140 H CA 1.535 57.552 56.048 -0.051 0.000 1.373 140 H CB -0.050 29.655 29.762 -0.096 0.000 1.421 140 H HN 0.170 nan 8.280 nan 0.000 0.532 141 H N -1.828 117.231 119.070 -0.018 0.000 2.539 141 H HA 0.111 4.667 4.556 0.000 0.000 0.269 141 H C -0.498 174.813 175.328 -0.029 0.000 0.980 141 H CA 0.005 56.001 56.048 -0.087 0.000 1.152 141 H CB -0.116 29.620 29.762 -0.042 0.000 1.407 141 H HN 0.280 nan 8.280 nan 0.000 0.564 142 Y N 1.972 122.265 120.300 -0.012 0.000 2.309 142 Y HA 0.386 4.936 4.550 0.000 0.000 0.327 142 Y C -0.333 175.585 175.900 0.030 0.000 1.172 142 Y CA -0.822 57.273 58.100 -0.009 0.000 1.280 142 Y CB 0.532 38.960 38.460 -0.054 0.000 1.234 142 Y HN -0.064 nan 8.280 nan 0.000 0.512 143 R N 5.961 125.926 120.500 -0.892 0.000 2.621 143 R HA 0.256 4.596 4.340 0.000 0.000 0.284 143 R C -2.362 173.402 176.300 -0.894 0.000 0.998 143 R CA -2.279 53.447 56.100 -0.622 0.000 0.895 143 R CB 1.336 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 0.398 177.630 177.300 -0.114 0.000 1.149 144 P CA 1.185 64.192 63.100 -0.154 0.000 0.817 144 P CB 0.269 31.976 31.700 0.011 0.000 0.785 145 D N -2.008 118.318 120.400 -0.123 0.000 2.336 145 D HA 0.010 4.650 4.640 0.000 0.000 0.228 145 D C 0.453 176.708 176.300 -0.074 0.000 1.120 145 D CA -0.047 53.911 54.000 -0.069 0.000 0.839 145 D CB -0.998 39.772 40.800 -0.050 0.000 0.932 145 D HN 0.141 nan 8.370 nan 0.000 0.509 146 M N 0.951 120.479 119.600 -0.120 0.000 2.248 146 M HA 0.122 4.602 4.480 0.000 0.000 0.337 146 M C 0.822 177.109 176.300 -0.022 0.000 1.121 146 M CA 0.081 55.330 55.300 -0.084 0.000 1.155 146 M CB 0.938 33.465 32.600 -0.122 0.000 1.514 146 M HN 0.036 nan 8.290 nan 0.000 0.452 147 T N -1.471 113.078 114.554 -0.007 0.000 2.874 147 T HA 0.188 4.538 4.350 0.000 0.000 0.281 147 T C 1.030 175.748 174.700 0.030 0.000 0.994 147 T CA -0.802 61.306 62.100 0.013 0.000 1.015 147 T CB 1.004 69.877 68.868 0.009 0.000 1.028 147 T HN 0.683 nan 8.240 nan 0.000 0.523 148 T N 0.534 115.112 114.554 0.039 0.000 2.737 148 T HA -0.130 4.220 4.350 0.000 0.000 0.269 148 T C 1.774 176.504 174.700 0.050 0.000 1.040 148 T CA 1.934 64.064 62.100 0.050 0.000 1.142 148 T CB -0.431 68.465 68.868 0.045 0.000 0.861 148 T HN 0.847 nan 8.240 nan 0.000 0.456 149 E N 1.265 121.487 120.200 0.037 0.000 2.106 149 E HA -0.102 4.248 4.350 0.000 0.000 0.192 149 E C 2.074 178.695 176.600 0.033 0.000 0.984 149 E CA 1.280 57.701 56.400 0.035 0.000 0.806 149 E CB -0.130 29.582 29.700 0.020 0.000 0.750 149 E HN 0.568 nan 8.360 nan 0.000 0.458 150 E N -0.706 119.508 120.200 0.023 0.000 2.150 150 E HA -0.075 4.275 4.350 0.000 0.000 0.193 150 E C 2.008 178.629 176.600 0.034 0.000 0.985 150 E CA 0.753 57.162 56.400 0.016 0.000 0.814 150 E CB -0.193 29.503 29.700 -0.005 0.000 0.752 150 E HN 0.423 nan 8.360 nan 0.000 0.466 151 G N 1.412 110.244 108.800 0.053 0.000 2.402 151 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 151 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 151 G C 1.584 176.542 174.900 0.097 0.000 1.162 151 G CA 0.308 45.457 45.100 0.083 0.000 0.777 151 G HN 0.086 nan 8.290 nan 0.000 0.539 152 L N 0.472 121.759 121.223 0.107 0.000 2.131 152 L HA -0.039 4.301 4.340 0.000 0.000 0.210 152 L C 2.261 179.232 176.870 0.167 0.000 1.092 152 L CA 0.950 55.896 54.840 0.176 0.000 0.759 152 L CB -0.248 41.919 42.059 0.179 0.000 0.903 152 L HN 0.097 nan 8.230 nan 0.000 0.435 153 D N -0.340 120.107 120.400 0.079 0.000 2.224 153 D HA -0.120 4.520 4.640 0.000 0.000 0.205 153 D C 2.051 178.367 176.300 0.027 0.000 0.965 153 D CA 0.737 54.757 54.000 0.032 0.000 0.852 153 D CB 0.118 40.919 40.800 0.002 0.000 0.947 153 D HN 0.120 nan 8.370 nan 0.000 0.494 154 L N 0.509 121.756 121.223 0.041 0.000 2.072 154 L HA -0.006 4.334 4.340 0.000 0.000 0.205 154 L C 2.132 179.025 176.870 0.038 0.000 1.079 154 L CA 1.193 56.043 54.840 0.016 0.000 0.752 154 L CB -0.535 41.552 42.059 0.047 0.000 0.906 154 L HN 0.008 nan 8.230 nan 0.000 0.436 155 L N -0.625 120.657 121.223 0.098 0.000 2.046 155 L HA -0.249 4.091 4.340 0.000 0.000 0.208 155 L C 2.604 179.605 176.870 0.218 0.000 1.077 155 L CA 1.449 56.361 54.840 0.121 0.000 0.747 155 L CB -0.458 41.665 42.059 0.107 0.000 0.896 155 L HN 0.333 nan 8.230 nan 0.000 0.432 156 K N 0.085 120.667 120.400 0.303 0.000 2.063 156 K HA -0.251 4.069 4.320 0.000 0.000 0.208 156 K C 2.139 178.799 176.600 0.100 0.000 1.048 156 K CA 1.368 57.800 56.287 0.242 0.000 0.928 156 K CB -0.052 32.445 32.500 -0.006 0.000 0.713 156 K HN 0.076 nan 8.250 nan 0.000 0.442 157 L N 1.100 122.342 121.223 0.031 0.000 2.046 157 L HA -0.199 4.141 4.340 0.000 0.000 0.208 157 L C 2.236 179.105 176.870 -0.001 0.000 1.077 157 L CA 1.567 56.390 54.840 -0.028 0.000 0.747 157 L CB -0.668 41.316 42.059 -0.125 0.000 0.896 157 L HN 0.319 nan 8.230 nan 0.000 0.432 158 C N -2.082 117.228 119.300 0.016 0.000 2.432 158 C HA -0.132 4.328 4.460 0.000 0.000 0.277 158 C C 2.734 177.746 174.990 0.037 0.000 1.249 158 C CA 0.879 59.905 59.018 0.014 0.000 1.725 158 C CB -0.773 26.965 27.740 -0.004 0.000 2.028 158 C HN 0.429 nan 8.230 nan 0.000 0.477 159 V N 0.651 120.621 119.914 0.093 0.000 2.407 159 V HA -0.275 3.845 4.120 0.000 0.000 0.248 159 V C 2.456 178.645 176.094 0.158 0.000 1.055 159 V CA 1.917 64.315 62.300 0.163 0.000 1.049 159 V CB -0.835 31.157 31.823 0.282 0.000 0.662 159 V HN 0.638 nan 8.190 nan 0.000 0.455 160 Q N -0.374 119.484 119.800 0.097 0.000 2.124 160 Q HA -0.267 4.073 4.340 0.000 0.000 0.202 160 Q C 2.309 178.325 176.000 0.027 0.000 0.977 160 Q CA 1.771 57.605 55.803 0.052 0.000 0.850 160 Q CB -0.191 28.558 28.738 0.020 0.000 0.901 160 Q HN 0.639 nan 8.270 nan 0.000 0.429 161 E N 1.207 121.416 120.200 0.014 0.000 2.110 161 E HA -0.140 4.210 4.350 0.000 0.000 0.193 161 E C 1.758 178.304 176.600 -0.090 0.000 0.988 161 E CA 1.004 57.392 56.400 -0.019 0.000 0.804 161 E CB -0.192 29.512 29.700 0.007 0.000 0.745 161 E HN 0.308 nan 8.360 nan 0.000 0.458 162 L N 0.186 121.375 121.223 -0.055 0.000 2.093 162 L HA -0.091 4.249 4.340 0.000 0.000 0.208 162 L C 2.284 179.204 176.870 0.083 0.000 1.085 162 L CA 1.450 56.237 54.840 -0.087 0.000 0.755 162 L CB -0.355 41.684 42.059 -0.034 0.000 0.904 162 L HN 0.163 nan 8.230 nan 0.000 0.435 163 E N -0.274 120.013 120.200 0.144 0.000 2.418 163 E HA -0.189 4.161 4.350 0.000 0.000 0.197 163 E C 1.946 178.532 176.600 -0.023 0.000 1.026 163 E CA 0.490 56.918 56.400 0.047 0.000 0.862 163 E CB 0.227 29.922 29.700 -0.009 0.000 0.799 163 E HN 0.335 nan 8.360 nan 0.000 0.518 164 K N 0.265 120.642 120.400 -0.038 0.000 2.141 164 K HA 0.037 4.357 4.320 0.000 0.000 0.202 164 K C 1.873 178.432 176.600 -0.068 0.000 1.045 164 K CA 0.306 56.565 56.287 -0.047 0.000 0.971 164 K CB 0.436 32.916 32.500 -0.032 0.000 0.795 164 K HN -0.124 nan 8.250 nan 0.000 0.459 165 R N -0.005 120.412 120.500 -0.139 0.000 2.237 165 R HA 0.220 4.560 4.340 0.000 0.000 0.195 165 R C 0.696 176.882 176.300 -0.189 0.000 0.956 165 R CA 0.231 56.236 56.100 -0.159 0.000 1.029 165 R CB 0.095 30.295 30.300 -0.167 0.000 0.972 165 R HN 0.262 nan 8.270 nan 0.000 0.493 166 M N 1.744 121.186 119.600 -0.264 0.000 2.217 166 M HA 0.122 4.602 4.480 0.000 0.000 0.354 166 M C -1.234 175.068 176.300 0.002 0.000 1.225 166 M CA -1.309 53.927 55.300 -0.106 0.000 1.137 166 M CB 0.753 33.323 32.600 -0.050 0.000 1.576 166 M HN -0.234 nan 8.290 nan 0.000 0.461 167 P HA -0.034 nan 4.420 nan 0.000 0.216 167 P C 0.153 177.474 177.300 0.035 0.000 1.153 167 P CA 1.175 64.287 63.100 0.020 0.000 0.848 167 P CB 0.212 31.917 31.700 0.009 0.000 0.787 168 M N -0.104 119.542 119.600 0.077 0.000 2.274 168 M HA 0.130 4.610 4.480 0.000 0.000 0.344 168 M C 0.068 176.426 176.300 0.097 0.000 1.161 168 M CA -0.249 55.107 55.300 0.093 0.000 1.126 168 M CB 0.449 33.128 32.600 0.133 0.000 1.522 168 M HN -0.168 nan 8.290 nan 0.000 0.461 169 D N 2.979 123.394 120.400 0.025 0.000 2.411 169 D HA 0.172 4.812 4.640 0.000 0.000 0.225 169 D C 0.180 176.450 176.300 -0.050 0.000 1.156 169 D CA -0.356 53.587 54.000 -0.096 0.000 0.874 169 D CB 0.186 40.931 40.800 -0.093 0.000 1.034 169 D HN 0.447 nan 8.370 nan 0.000 0.502 170 F N 1.767 121.720 119.950 0.005 0.000 2.797 170 F HA 0.292 4.819 4.527 0.000 0.000 0.302 170 F C 0.976 176.780 175.800 0.007 0.000 1.130 170 F CA -0.709 57.297 58.000 0.010 0.000 1.387 170 F CB -0.087 38.920 39.000 0.011 0.000 1.107 170 F HN 0.026 nan 8.300 nan 0.000 0.577 171 K N 1.152 121.383 120.400 -0.281 0.000 3.125 171 K HA -0.138 4.182 4.320 0.000 0.000 0.268 171 K C 0.750 177.308 176.600 -0.070 0.000 1.078 171 K CA 0.749 56.940 56.287 -0.159 0.000 0.775 171 K CB -2.159 30.323 32.500 -0.030 0.000 1.253 171 K HN 1.117 nan 8.250 nan 0.000 0.486 172 G N -1.747 106.958 108.800 -0.158 0.000 2.855 172 G HA2 -0.175 3.785 3.960 0.000 0.000 0.352 172 G HA3 -0.175 3.785 3.960 0.000 0.000 0.352 172 G C -0.138 174.943 174.900 0.301 0.000 1.415 172 G CA -0.066 45.114 45.100 0.135 0.000 0.871 172 G HN 1.113 nan 8.290 nan 0.000 0.543 173 V N -2.310 117.727 119.914 0.205 0.000 3.001 173 V HA 0.872 4.992 4.120 0.000 0.000 0.314 173 V C 0.430 176.504 176.094 -0.034 0.000 1.099 173 V CA -1.397 60.938 62.300 0.058 0.000 0.989 173 V CB 2.079 33.868 31.823 -0.057 0.000 1.040 173 V HN 1.026 nan 8.190 nan 0.000 0.434 174 I N 2.076 122.601 120.570 -0.075 0.000 2.377 174 I HA 0.566 4.736 4.170 0.000 0.000 0.293 174 I C -0.744 175.278 176.117 -0.160 0.000 0.987 174 I CA -0.836 60.416 61.300 -0.081 0.000 1.185 174 I CB 1.992 39.965 38.000 -0.046 0.000 1.341 174 I HN 0.476 nan 8.210 nan 0.000 0.455 175 V N 6.847 126.650 119.914 -0.186 0.000 2.459 175 V HA 0.468 4.588 4.120 0.000 0.000 0.295 175 V C -0.198 175.840 176.094 -0.095 0.000 1.029 175 V CA -0.787 61.384 62.300 -0.215 0.000 0.874 175 V CB 1.765 33.360 31.823 -0.380 0.000 0.985 175 V HN 0.645 nan 8.190 nan 0.000 0.438 176 K N 4.755 125.111 120.400 -0.073 0.000 2.422 176 K HA 0.687 5.007 4.320 0.000 0.000 0.251 176 K C -1.411 175.181 176.600 -0.013 0.000 0.933 176 K CA -0.722 55.545 56.287 -0.032 0.000 0.798 176 K CB 2.875 35.358 32.500 -0.028 0.000 1.238 176 K HN 0.479 nan 8.250 nan 0.000 0.428 177 I N 2.438 123.009 120.570 0.002 0.000 2.441 177 I HA 0.351 4.521 4.170 0.000 0.000 0.295 177 I C -0.454 175.674 176.117 0.020 0.000 0.994 177 I CA -1.214 60.097 61.300 0.018 0.000 1.144 177 I CB 1.832 39.845 38.000 0.022 0.000 1.314 177 I HN 0.202 nan 8.210 nan 0.000 0.445 178 V N 5.260 125.203 119.914 0.048 0.000 2.444 178 V HA 0.404 4.524 4.120 0.000 0.000 0.294 178 V C -0.650 175.511 176.094 0.112 0.000 1.022 178 V CA -0.370 61.971 62.300 0.068 0.000 0.850 178 V CB 1.533 33.416 31.823 0.100 0.000 0.992 178 V HN 0.955 nan 8.190 nan 0.000 0.426 179 D N 2.714 123.137 120.400 0.037 0.000 2.812 179 D HA 0.283 4.923 4.640 0.000 0.000 0.318 179 D C 0.841 176.873 176.300 -0.447 0.000 1.234 179 D CA -0.610 53.318 54.000 -0.120 0.000 0.989 179 D CB 0.830 41.553 40.800 -0.129 0.000 1.442 179 D HN 0.341 nan 8.370 nan 0.000 0.537 180 K N -0.789 118.943 120.400 -1.113 0.000 2.362 180 K HA -0.099 4.221 4.320 0.000 0.000 0.202 180 K C -0.372 176.121 176.600 -0.179 0.000 1.045 180 K CA 0.967 56.745 56.287 -0.848 0.000 0.936 180 K CB -0.442 31.627 32.500 -0.719 0.000 0.747 180 K HN 0.354 nan 8.250 nan 0.000 0.467 184 I N 1.471 121.965 120.570 -0.127 0.000 2.406 184 I HA 0.542 4.712 4.170 0.000 0.000 0.290 184 I C -0.098 175.991 176.117 -0.047 0.000 0.999 184 I CA -0.708 60.554 61.300 -0.064 0.000 1.124 184 I CB 1.818 39.788 38.000 -0.051 0.000 1.289 184 I HN 0.747 nan 8.210 nan 0.000 0.441 185 R N 4.532 125.015 120.500 -0.028 0.000 2.795 185 R HA 0.595 4.935 4.340 0.000 0.000 0.275 185 R C -1.185 175.111 176.300 -0.008 0.000 0.981 185 R CA -0.957 55.132 56.100 -0.018 0.000 0.917 185 R CB 2.265 32.555 30.300 -0.016 0.000 1.202 185 R HN 0.615 nan 8.270 nan 0.000 0.469 186 Q N 2.126 121.925 119.800 -0.002 0.000 2.307 186 Q HA 0.278 4.618 4.340 0.000 0.000 0.262 186 Q C -1.036 174.975 176.000 0.019 0.000 0.961 186 Q CA -0.873 54.932 55.803 0.003 0.000 0.882 186 Q CB 1.990 30.729 28.738 0.001 0.000 1.264 186 Q HN 0.580 nan 8.270 nan 0.000 0.446 187 V N 5.755 125.689 119.914 0.032 0.000 2.341 187 V HA -0.043 4.077 4.120 0.000 0.000 0.248 187 V C 0.628 176.773 176.094 0.084 0.000 1.107 187 V CA 0.140 62.483 62.300 0.071 0.000 1.069 187 V CB -0.077 31.819 31.823 0.122 0.000 1.177 187 V HN 0.885 nan 8.190 nan 0.000 0.492 188 D N 2.902 123.339 120.400 0.061 0.000 2.350 188 D HA -0.148 4.492 4.640 0.000 0.000 0.216 188 D C 0.602 176.948 176.300 0.077 0.000 0.968 188 D CA 0.603 54.638 54.000 0.058 0.000 0.894 188 D CB -0.025 40.797 40.800 0.037 0.000 0.909 188 D HN 0.678 nan 8.370 nan 0.000 0.520 189 D N -0.684 119.770 120.400 0.091 0.000 2.590 189 D HA 0.082 4.722 4.640 0.000 0.000 0.280 189 D C -0.489 175.880 176.300 0.114 0.000 1.197 189 D CA -0.803 53.243 54.000 0.076 0.000 0.967 189 D CB -0.203 40.617 40.800 0.033 0.000 0.987 189 D HN 0.116 nan 8.370 nan 0.000 0.508 190 F N 0.667 120.620 119.950 0.006 0.000 2.784 190 F HA 0.102 4.629 4.527 0.000 0.000 0.323 190 F C 1.650 177.454 175.800 0.008 0.000 1.085 190 F CA -0.034 57.971 58.000 0.008 0.000 1.196 190 F CB 0.715 39.724 39.000 0.015 0.000 1.053 190 F HN -0.076 nan 8.300 nan 0.000 0.578 191 Q N 1.233 121.109 119.800 0.126 0.000 2.508 191 Q HA 0.181 4.521 4.340 0.000 0.000 0.214 191 Q C 0.262 176.249 176.000 -0.023 0.000 0.979 191 Q CA 0.990 56.834 55.803 0.068 0.000 0.911 191 Q CB -0.037 28.730 28.738 0.048 0.000 0.969 191 Q HN 0.277 nan 8.270 nan 0.000 0.504 192 A N -0.320 122.441 122.820 -0.098 0.000 2.188 192 A HA 0.113 4.433 4.320 0.000 0.000 0.243 192 A C -0.721 176.758 177.584 -0.174 0.000 1.509 192 A CA -0.673 51.285 52.037 -0.131 0.000 1.574 192 A CB -0.335 18.622 19.000 -0.072 0.000 1.049 192 A HN 0.134 nan 8.150 nan 0.000 0.850 193 Q N 0.000 119.611 119.800 -0.315 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 -0.282 0.000 1.022 193 Q CB 0.000 28.479 28.738 -0.431 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481