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 3hye_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 0.000 176.352 176.300 0.087 0.000 1.140 -1 M CA 0.000 55.353 55.300 0.088 0.000 0.988 -1 M CB 0.000 32.629 32.600 0.049 0.000 1.302 2 I N 1.315 121.796 120.570 -0.149 0.000 2.352 2 I HA 0.230 4.400 4.170 0.000 0.000 0.290 2 I C -0.204 175.825 176.117 -0.147 0.000 1.036 2 I CA -0.166 60.995 61.300 -0.232 0.000 1.336 2 I CB 0.411 38.060 38.000 -0.585 0.000 1.407 2 I HN 0.211 nan 8.210 nan 0.000 0.497 3 I N 8.275 128.804 120.570 -0.069 0.000 2.468 3 I HA 0.425 4.595 4.170 0.000 0.000 0.284 3 I C -0.478 175.631 176.117 -0.014 0.000 1.038 3 I CA -0.478 60.806 61.300 -0.025 0.000 1.083 3 I CB 1.049 39.091 38.000 0.070 0.000 1.223 3 I HN 0.343 nan 8.210 nan 0.000 0.443 4 L N 4.876 126.080 121.223 -0.033 0.000 2.354 4 L HA 0.942 5.282 4.340 0.000 0.000 0.264 4 L C 0.145 177.024 176.870 0.015 0.000 1.008 4 L CA -0.653 54.188 54.840 0.002 0.000 0.819 4 L CB 2.711 44.762 42.059 -0.014 0.000 1.339 4 L HN 0.643 nan 8.230 nan 0.000 0.420 5 G N 1.873 110.707 108.800 0.057 0.000 2.753 5 G HA2 0.681 4.641 3.960 0.000 0.000 0.297 5 G HA3 0.681 4.641 3.960 0.000 0.000 0.297 5 G C -2.073 172.880 174.900 0.089 0.000 1.430 5 G CA -0.318 44.812 45.100 0.052 0.000 1.040 5 G HN 0.529 nan 8.290 nan 0.000 0.530 6 I N 0.999 121.620 120.570 0.085 0.000 2.656 6 I HA 0.667 4.837 4.170 0.000 0.000 0.292 6 I C -0.655 175.532 176.117 0.116 0.000 1.144 6 I CA -1.261 60.115 61.300 0.128 0.000 1.038 6 I CB 2.073 40.170 38.000 0.161 0.000 1.244 6 I HN 0.528 nan 8.210 nan 0.000 0.420 7 R N 7.719 128.292 120.500 0.121 0.000 2.246 7 R HA 0.606 4.946 4.340 0.000 0.000 0.332 7 R C -1.012 175.436 176.300 0.248 0.000 0.974 7 R CA -0.507 55.665 56.100 0.120 0.000 0.837 7 R CB 1.102 31.414 30.300 0.021 0.000 1.145 7 R HN 0.573 nan 8.270 nan 0.000 0.467 8 V N 1.435 121.466 119.914 0.195 0.000 3.488 8 V HA 0.408 4.528 4.120 0.000 0.000 0.291 8 V C -0.004 176.160 176.094 0.116 0.000 1.163 8 V CA -0.985 61.418 62.300 0.172 0.000 0.971 8 V CB 0.676 32.569 31.823 0.118 0.000 1.245 8 V HN 0.766 nan 8.190 nan 0.000 0.456 9 Q N 0.671 120.513 119.800 0.069 0.000 2.339 9 Q HA 0.066 4.406 4.340 0.000 0.000 0.308 9 Q C 0.835 176.892 176.000 0.095 0.000 1.097 9 Q CA 1.342 57.180 55.803 0.059 0.000 1.007 9 Q CB -0.436 28.322 28.738 0.033 0.000 1.051 9 Q HN 0.763 nan 8.270 nan 0.000 0.381 10 K N 1.403 121.761 120.400 -0.070 0.000 6.552 10 K HA -0.374 3.946 4.320 0.000 0.000 0.431 10 K C 0.284 176.825 176.600 -0.099 0.000 0.629 10 K CA 2.366 58.607 56.287 -0.077 0.000 1.394 10 K CB -1.632 30.811 32.500 -0.095 0.000 0.877 10 K HN 0.841 nan 8.250 nan 0.000 0.885 11 S N 0.189 116.004 115.700 0.191 0.000 2.722 11 S HA 0.621 5.091 4.470 0.000 0.000 0.292 11 S C -0.264 174.424 174.600 0.145 0.000 1.135 11 S CA -1.041 57.270 58.200 0.186 0.000 1.003 11 S CB 2.321 65.583 63.200 0.105 0.000 1.067 11 S HN 0.151 nan 8.310 nan 0.000 0.546 12 V N 1.451 121.443 119.914 0.130 0.000 2.540 12 V HA 0.518 4.638 4.120 0.000 0.000 0.302 12 V C -0.607 175.531 176.094 0.074 0.000 1.035 12 V CA -0.671 61.685 62.300 0.094 0.000 0.873 12 V CB 1.214 33.087 31.823 0.082 0.000 0.992 12 V HN 0.856 nan 8.190 nan 0.000 0.428 13 I N 5.365 125.972 120.570 0.062 0.000 2.433 13 I HA 0.508 4.678 4.170 0.000 0.000 0.292 13 I C -0.773 175.352 176.117 0.014 0.000 1.001 13 I CA -0.487 60.834 61.300 0.035 0.000 1.119 13 I CB 1.774 39.797 38.000 0.039 0.000 1.289 13 I HN 0.308 nan 8.210 nan 0.000 0.438 14 L N 5.719 126.934 121.223 -0.014 0.000 2.341 14 L HA 0.787 5.127 4.340 0.000 0.000 0.278 14 L C -0.185 176.630 176.870 -0.091 0.000 1.005 14 L CA -0.657 54.163 54.840 -0.033 0.000 0.818 14 L CB 1.908 43.955 42.059 -0.020 0.000 1.259 14 L HN 0.670 nan 8.230 nan 0.000 0.418 15 A N 2.283 125.037 122.820 -0.111 0.000 2.330 15 A HA 0.837 5.157 4.320 0.000 0.000 0.313 15 A C -0.665 176.830 177.584 -0.147 0.000 1.124 15 A CA -0.416 51.514 52.037 -0.178 0.000 0.774 15 A CB 1.415 20.279 19.000 -0.227 0.000 1.198 15 A HN 0.605 nan 8.150 nan 0.000 0.465 16 S N 1.143 116.754 115.700 -0.148 0.000 2.571 16 S HA 0.562 5.032 4.470 0.000 0.000 0.284 16 S C 0.082 174.622 174.600 -0.100 0.000 1.128 16 S CA -0.520 57.596 58.200 -0.139 0.000 0.970 16 S CB 1.616 64.720 63.200 -0.161 0.000 1.039 16 S HN 1.255 nan 8.310 nan 0.000 0.485 17 S N 2.307 117.946 115.700 -0.102 0.000 2.566 17 S HA 0.166 4.636 4.470 0.000 0.000 0.280 17 S C 0.538 175.173 174.600 0.059 0.000 1.343 17 S CA -0.301 57.916 58.200 0.028 0.000 1.036 17 S CB 0.453 63.663 63.200 0.017 0.000 0.866 17 S HN 0.745 nan 8.310 nan 0.000 0.526 18 K N 0.597 121.069 120.400 0.121 0.000 2.361 18 K HA 0.251 4.571 4.320 0.000 0.000 0.194 18 K C 0.770 177.415 176.600 0.075 0.000 1.032 18 K CA 0.353 56.684 56.287 0.075 0.000 1.048 18 K CB 0.220 32.762 32.500 0.069 0.000 0.842 18 K HN 0.748 nan 8.250 nan 0.000 0.526 19 A N 1.385 124.268 122.820 0.104 0.000 2.371 19 A HA 0.380 4.700 4.320 0.000 0.000 0.257 19 A C -0.231 177.397 177.584 0.074 0.000 1.089 19 A CA -0.211 51.877 52.037 0.085 0.000 0.794 19 A CB 0.686 19.745 19.000 0.099 0.000 1.029 19 A HN -0.013 nan 8.150 nan 0.000 0.488 20 V N 2.716 122.666 119.914 0.061 0.000 2.398 20 V HA 0.331 4.451 4.120 0.000 0.000 0.282 20 V C -0.200 175.924 176.094 0.050 0.000 1.014 20 V CA -0.348 61.987 62.300 0.059 0.000 0.838 20 V CB 1.468 33.325 31.823 0.057 0.000 1.018 20 V HN 0.951 nan 8.190 nan 0.000 0.432 21 T N 5.518 120.103 114.554 0.051 0.000 2.795 21 T HA 0.549 4.899 4.350 0.000 0.000 0.282 21 T C -0.119 174.603 174.700 0.037 0.000 0.980 21 T CA -0.668 61.457 62.100 0.042 0.000 1.012 21 T CB 1.077 69.972 68.868 0.045 0.000 0.936 21 T HN 0.325 nan 8.240 nan 0.000 0.457 22 R N 2.528 123.046 120.500 0.030 0.000 2.352 22 R HA 0.554 4.894 4.340 0.000 0.000 0.304 22 R C 0.978 177.291 176.300 0.021 0.000 1.104 22 R CA -0.044 56.072 56.100 0.026 0.000 0.991 22 R CB 0.654 30.969 30.300 0.025 0.000 1.140 22 R HN 1.046 nan 8.270 nan 0.000 0.540 23 G N 2.547 111.359 108.800 0.020 0.000 2.609 23 G HA2 -0.396 3.564 3.960 0.000 0.000 0.288 23 G HA3 -0.396 3.564 3.960 0.000 0.000 0.288 23 G C 0.705 175.614 174.900 0.016 0.000 1.211 23 G CA 0.383 45.493 45.100 0.016 0.000 0.963 23 G HN 0.501 nan 8.290 nan 0.000 0.541 24 I N 2.119 122.697 120.570 0.013 0.000 3.226 24 I HA 0.438 4.608 4.170 0.000 0.000 0.277 24 I C 0.963 177.086 176.117 0.011 0.000 1.243 24 I CA 1.467 62.773 61.300 0.011 0.000 1.459 24 I CB 0.174 38.178 38.000 0.008 0.000 1.093 24 I HN 0.404 nan 8.210 nan 0.000 0.453 25 S N -0.568 115.140 115.700 0.013 0.000 2.566 25 S HA 0.554 5.024 4.470 0.000 0.000 0.298 25 S C -0.622 173.989 174.600 0.018 0.000 1.083 25 S CA -0.654 57.554 58.200 0.013 0.000 0.978 25 S CB 2.345 65.552 63.200 0.012 0.000 1.073 25 S HN -0.160 nan 8.310 nan 0.000 0.491 26 V N 3.729 123.653 119.914 0.017 0.000 2.339 26 V HA 0.171 4.291 4.120 0.000 0.000 0.261 26 V C 1.013 177.120 176.094 0.021 0.000 1.058 26 V CA -0.056 62.258 62.300 0.022 0.000 0.897 26 V CB 0.033 31.867 31.823 0.018 0.000 1.052 26 V HN 0.822 nan 8.190 nan 0.000 0.480 27 L N 3.167 124.405 121.223 0.026 0.000 2.217 27 L HA 0.131 4.471 4.340 0.000 0.000 0.211 27 L C 1.109 177.994 176.870 0.026 0.000 1.107 27 L CA 1.199 56.054 54.840 0.025 0.000 0.783 27 L CB -0.059 42.017 42.059 0.028 0.000 0.919 27 L HN 0.548 nan 8.230 nan 0.000 0.442 28 K N -0.131 120.288 120.400 0.031 0.000 2.546 28 K HA 0.148 4.468 4.320 0.000 0.000 0.264 28 K C -1.448 175.173 176.600 0.035 0.000 0.937 28 K CA -0.425 55.881 56.287 0.032 0.000 0.833 28 K CB 1.714 34.236 32.500 0.037 0.000 1.378 28 K HN -0.102 nan 8.250 nan 0.000 0.432 29 D N 0.569 120.987 120.400 0.031 0.000 2.650 29 D HA 0.067 4.707 4.640 0.000 0.000 0.265 29 D C -0.247 176.075 176.300 0.036 0.000 1.339 29 D CA -0.258 53.762 54.000 0.033 0.000 0.816 29 D CB 0.456 41.268 40.800 0.021 0.000 1.091 29 D HN 0.321 nan 8.370 nan 0.000 0.483 30 S N -1.394 114.328 115.700 0.035 0.000 3.073 30 S HA 0.173 4.643 4.470 0.000 0.000 0.252 30 S C -0.451 174.168 174.600 0.032 0.000 0.953 30 S CA -0.821 57.399 58.200 0.033 0.000 1.105 30 S CB -0.157 63.060 63.200 0.028 0.000 1.070 30 S HN 0.019 nan 8.310 nan 0.000 0.574 31 D N 2.395 122.816 120.400 0.036 0.000 2.348 31 D HA 0.298 4.938 4.640 0.000 0.000 0.253 31 D C -0.750 175.557 176.300 0.013 0.000 1.161 31 D CA 0.298 54.319 54.000 0.035 0.000 0.876 31 D CB 0.849 41.677 40.800 0.046 0.000 1.160 31 D HN 0.187 nan 8.370 nan 0.000 0.459 32 D N 3.231 123.638 120.400 0.012 0.000 2.428 32 D HA 0.114 4.754 4.640 0.000 0.000 0.221 32 D C -0.539 175.722 176.300 -0.066 0.000 1.123 32 D CA -0.470 53.517 54.000 -0.022 0.000 0.869 32 D CB 0.504 41.304 40.800 0.001 0.000 1.032 32 D HN 0.282 nan 8.370 nan 0.000 0.506 33 K N 2.431 122.711 120.400 -0.201 0.000 3.006 33 K HA 0.172 4.492 4.320 0.000 0.000 0.265 33 K C 0.010 176.044 176.600 -0.943 0.000 1.279 33 K CA -0.042 55.905 56.287 -0.568 0.000 1.229 33 K CB 0.403 32.597 32.500 -0.510 0.000 1.555 33 K HN 0.185 nan 8.250 nan 0.000 0.300 34 T N -0.068 114.246 114.554 -0.400 0.000 2.868 34 T HA 0.463 4.813 4.350 0.000 0.000 0.306 34 T C -1.659 173.162 174.700 0.203 0.000 1.224 34 T CA -0.888 61.129 62.100 -0.138 0.000 1.012 34 T CB 1.119 69.930 68.868 -0.096 0.000 1.221 34 T HN 0.093 nan 8.240 nan 0.000 0.499 35 R N 2.447 123.097 120.500 0.250 0.000 2.564 35 R HA 0.286 4.627 4.340 0.000 0.000 0.284 35 R C -0.999 175.364 176.300 0.105 0.000 1.031 35 R CA -0.727 55.485 56.100 0.187 0.000 0.904 35 R CB 1.833 32.251 30.300 0.196 0.000 1.199 35 R HN 0.782 nan 8.270 nan 0.000 0.443 36 Q N 3.745 123.580 119.800 0.058 0.000 2.295 36 Q HA 0.215 4.555 4.340 0.000 0.000 0.259 36 Q C 0.139 176.148 176.000 0.016 0.000 0.976 36 Q CA -0.049 55.772 55.803 0.030 0.000 0.923 36 Q CB 0.792 29.534 28.738 0.007 0.000 1.185 36 Q HN 0.669 nan 8.270 nan 0.000 0.410 37 L N 2.373 123.605 121.223 0.015 0.000 2.307 37 L HA 0.157 4.497 4.340 0.000 0.000 0.211 37 L C 0.539 177.395 176.870 -0.024 0.000 1.099 37 L CA 0.284 55.117 54.840 -0.012 0.000 0.816 37 L CB -0.062 41.992 42.059 -0.008 0.000 0.952 37 L HN 0.760 nan 8.230 nan 0.000 0.455 38 S N -3.397 112.296 115.700 -0.011 0.000 2.615 38 S HA 0.316 4.786 4.470 0.000 0.000 0.268 38 S C -2.465 172.116 174.600 -0.033 0.000 1.146 38 S CA -0.979 57.213 58.200 -0.014 0.000 0.818 38 S CB 1.257 64.457 63.200 0.000 0.000 1.111 38 S HN -0.290 nan 8.310 nan 0.000 0.465 39 P HA -0.150 nan 4.420 nan 0.000 0.217 39 P C 0.360 177.415 177.300 -0.408 0.000 1.148 39 P CA 1.802 64.759 63.100 -0.239 0.000 0.834 39 P CB -0.390 31.149 31.700 -0.269 0.000 0.783 40 H N -2.355 116.725 119.070 0.017 0.000 2.581 40 H HA 0.321 4.877 4.556 0.000 0.000 0.275 40 H C -0.270 175.099 175.328 0.068 0.000 1.126 40 H CA -0.004 56.076 56.048 0.053 0.000 1.097 40 H CB 0.221 30.035 29.762 0.087 0.000 1.626 40 H HN -0.053 nan 8.280 nan 0.000 0.565 41 T N 1.455 116.072 114.554 0.106 0.000 2.937 41 T HA 0.396 4.746 4.350 0.000 0.000 0.297 41 T C -1.195 173.546 174.700 0.068 0.000 0.991 41 T CA -0.584 61.573 62.100 0.095 0.000 0.990 41 T CB 1.875 70.787 68.868 0.074 0.000 0.991 41 T HN 0.011 nan 8.240 nan 0.000 0.440 42 L N 3.477 124.749 121.223 0.081 0.000 2.362 42 L HA 0.830 5.170 4.340 0.000 0.000 0.271 42 L C -0.990 175.939 176.870 0.099 0.000 1.002 42 L CA -0.822 54.062 54.840 0.073 0.000 0.818 42 L CB 1.863 43.955 42.059 0.054 0.000 1.298 42 L HN 0.775 nan 8.230 nan 0.000 0.420 43 M N 3.755 123.427 119.600 0.119 0.000 2.259 43 M HA 0.598 5.078 4.480 0.000 0.000 0.304 43 M C -0.973 175.434 176.300 0.178 0.000 1.019 43 M CA -0.306 55.097 55.300 0.171 0.000 0.922 43 M CB 1.773 34.498 32.600 0.208 0.000 1.600 43 M HN 0.790 nan 8.290 nan 0.000 0.433 44 S N 3.798 119.566 115.700 0.113 0.000 2.638 44 S HA 0.927 5.397 4.470 0.000 0.000 0.298 44 S C -0.830 173.798 174.600 0.046 0.000 1.111 44 S CA -0.610 57.536 58.200 -0.091 0.000 1.027 44 S CB 1.362 64.507 63.200 -0.091 0.000 1.064 44 S HN 0.650 nan 8.310 nan 0.000 0.525 45 F N -2.120 117.878 119.950 0.081 0.000 2.654 45 F HA 0.936 5.463 4.527 0.000 0.000 0.308 45 F C -0.764 175.060 175.800 0.040 0.000 1.108 45 F CA -1.235 56.807 58.000 0.070 0.000 0.957 45 F CB 1.157 40.212 39.000 0.091 0.000 1.309 45 F HN 0.938 nan 8.300 nan 0.000 0.446 46 A N 0.841 123.796 122.820 0.225 0.000 2.574 46 A HA 0.989 5.309 4.320 0.000 0.000 0.297 46 A C -0.339 177.284 177.584 0.065 0.000 1.062 46 A CA -0.139 51.975 52.037 0.129 0.000 0.686 46 A CB 1.279 20.311 19.000 0.055 0.000 1.285 46 A HN 2.427 nan 8.150 nan 0.000 0.403 47 G N 0.111 108.941 108.800 0.051 0.000 2.491 47 G HA2 0.450 4.410 3.960 0.000 0.000 0.183 47 G HA3 0.450 4.410 3.960 0.000 0.000 0.183 47 G C -0.919 173.976 174.900 -0.008 0.000 1.221 47 G CA -0.018 45.070 45.100 -0.020 0.000 0.996 47 G HN 1.155 nan 8.290 nan 0.000 0.474 48 E N 1.313 121.489 120.200 -0.040 0.000 2.415 48 E HA 0.528 4.878 4.350 0.000 0.000 0.263 48 E C 1.535 178.145 176.600 0.017 0.000 0.995 48 E CA 1.207 57.592 56.400 -0.025 0.000 0.915 48 E CB 0.951 30.621 29.700 -0.050 0.000 0.951 48 E HN 1.362 nan 8.360 nan 0.000 0.449 49 A N 4.455 127.288 122.820 0.021 0.000 1.887 49 A HA -0.310 4.010 4.320 0.000 0.000 0.225 49 A C 1.919 179.532 177.584 0.047 0.000 1.464 49 A CA 2.775 54.834 52.037 0.038 0.000 0.717 49 A CB -1.560 17.456 19.000 0.027 0.000 0.848 49 A HN 0.781 nan 8.150 nan 0.000 0.477 50 G N -1.900 106.922 108.800 0.038 0.000 2.492 50 G HA2 0.022 3.982 3.960 0.000 0.000 0.214 50 G HA3 0.022 3.982 3.960 0.000 0.000 0.214 50 G C 1.020 175.960 174.900 0.066 0.000 1.147 50 G CA 1.058 46.186 45.100 0.046 0.000 0.809 50 G HN 0.477 nan 8.290 nan 0.000 0.533 51 D N 0.630 121.079 120.400 0.081 0.000 2.149 51 D HA -0.111 4.529 4.640 0.000 0.000 0.198 51 D C 2.449 178.815 176.300 0.110 0.000 0.990 51 D CA 1.296 55.398 54.000 0.169 0.000 0.839 51 D CB -0.573 40.328 40.800 0.169 0.000 0.948 51 D HN 0.172 nan 8.370 nan 0.000 0.460 52 T N 0.347 114.924 114.554 0.039 0.000 2.580 52 T HA -0.148 4.202 4.350 0.000 0.000 0.265 52 T C 2.100 176.614 174.700 -0.309 0.000 1.063 52 T CA 1.511 63.587 62.100 -0.040 0.000 1.170 52 T CB -0.282 68.660 68.868 0.123 0.000 0.863 52 T HN -0.055 nan 8.240 nan 0.000 0.418 53 V N 1.492 121.296 119.914 -0.184 0.000 2.453 53 V HA -0.091 4.029 4.120 0.000 0.000 0.247 53 V C 2.772 178.774 176.094 -0.154 0.000 1.048 53 V CA 1.333 63.485 62.300 -0.246 0.000 1.049 53 V CB -0.560 31.247 31.823 -0.027 0.000 0.672 53 V HN 0.443 nan 8.190 nan 0.000 0.457 54 Q N -0.793 118.993 119.800 -0.022 0.000 2.135 54 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 54 Q C 2.134 178.152 176.000 0.031 0.000 0.981 54 Q CA 2.063 57.900 55.803 0.057 0.000 0.856 54 Q CB -0.396 28.439 28.738 0.162 0.000 0.902 54 Q HN 0.698 nan 8.270 nan 0.000 0.425 55 F N 0.869 120.675 119.950 -0.241 0.000 2.098 55 F HA -0.145 4.383 4.527 0.000 0.000 0.294 55 F C 2.271 177.919 175.800 -0.254 0.000 1.107 55 F CA 1.263 58.990 58.000 -0.455 0.000 1.234 55 F CB -0.203 38.370 39.000 -0.712 0.000 1.002 55 F HN 0.046 nan 8.300 nan 0.000 0.472 56 A N 0.318 122.919 122.820 -0.365 0.000 1.892 56 A HA -0.271 4.049 4.320 0.000 0.000 0.218 56 A C 2.069 179.502 177.584 -0.253 0.000 1.188 56 A CA 2.209 54.003 52.037 -0.406 0.000 0.631 56 A CB -1.045 17.494 19.000 -0.768 0.000 0.822 56 A HN 0.587 nan 8.150 nan 0.000 0.447 57 E N -1.981 118.115 120.200 -0.173 0.000 2.150 57 E HA -0.179 4.171 4.350 0.000 0.000 0.193 57 E C 1.846 178.407 176.600 -0.066 0.000 0.985 57 E CA 1.261 57.613 56.400 -0.080 0.000 0.814 57 E CB -0.275 29.409 29.700 -0.027 0.000 0.752 57 E HN 0.824 nan 8.360 nan 0.000 0.466 58 Y N 1.412 121.591 120.300 -0.202 0.000 2.200 58 Y HA -0.212 4.338 4.550 0.000 0.000 0.290 58 Y C 1.951 177.736 175.900 -0.192 0.000 1.137 58 Y CA 1.202 59.200 58.100 -0.170 0.000 1.163 58 Y CB -0.049 38.300 38.460 -0.185 0.000 0.988 58 Y HN -0.058 nan 8.280 nan 0.000 0.518 59 I N 0.946 121.246 120.570 -0.450 0.000 2.252 59 I HA -0.303 3.867 4.170 0.000 0.000 0.245 59 I C 2.498 178.460 176.117 -0.258 0.000 1.102 59 I CA 1.712 62.773 61.300 -0.399 0.000 1.385 59 I CB -1.476 36.287 38.000 -0.395 0.000 1.064 59 I HN 0.436 nan 8.210 nan 0.000 0.414 60 Q N 0.934 120.618 119.800 -0.194 0.000 2.061 60 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 60 Q C 2.314 178.234 176.000 -0.134 0.000 0.984 60 Q CA 2.389 58.119 55.803 -0.122 0.000 0.846 60 Q CB -0.013 28.683 28.738 -0.070 0.000 0.902 60 Q HN 0.475 nan 8.270 nan 0.000 0.421 61 A N 0.778 123.508 122.820 -0.150 0.000 1.883 61 A HA -0.260 4.060 4.320 0.000 0.000 0.217 61 A C 1.737 179.221 177.584 -0.166 0.000 1.186 61 A CA 1.942 53.902 52.037 -0.128 0.000 0.624 61 A CB -0.853 18.086 19.000 -0.101 0.000 0.822 61 A HN 0.553 nan 8.150 nan 0.000 0.444 62 N N -0.182 118.354 118.700 -0.272 0.000 2.120 62 N HA -0.089 4.651 4.740 0.000 0.000 0.188 62 N C 1.478 176.823 175.510 -0.275 0.000 1.024 62 N CA 1.525 54.402 53.050 -0.288 0.000 0.852 62 N CB -0.181 38.082 38.487 -0.373 0.000 1.003 62 N HN 0.396 nan 8.380 nan 0.000 0.424 63 I N 1.069 121.477 120.570 -0.271 0.000 2.252 63 I HA -0.181 3.989 4.170 0.000 0.000 0.245 63 I C 1.954 178.019 176.117 -0.086 0.000 1.102 63 I CA 1.261 62.428 61.300 -0.220 0.000 1.385 63 I CB -1.229 36.655 38.000 -0.193 0.000 1.064 63 I HN 0.290 nan 8.210 nan 0.000 0.414 64 Q N 0.127 119.882 119.800 -0.076 0.000 2.124 64 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 64 Q C 2.288 178.277 176.000 -0.018 0.000 0.977 64 Q CA 1.240 57.022 55.803 -0.035 0.000 0.850 64 Q CB -0.256 28.459 28.738 -0.039 0.000 0.901 64 Q HN 0.340 nan 8.270 nan 0.000 0.429 65 L N -0.357 120.844 121.223 -0.037 0.000 2.046 65 L HA -0.195 4.145 4.340 0.000 0.000 0.208 65 L C 2.112 178.975 176.870 -0.012 0.000 1.077 65 L CA 1.751 56.572 54.840 -0.032 0.000 0.747 65 L CB -0.700 41.329 42.059 -0.050 0.000 0.896 65 L HN 0.189 nan 8.230 nan 0.000 0.432 66 Y N -0.403 119.821 120.300 -0.127 0.000 2.181 66 Y HA -0.264 4.286 4.550 0.000 0.000 0.288 66 Y C 2.604 178.471 175.900 -0.055 0.000 1.146 66 Y CA 1.923 59.957 58.100 -0.110 0.000 1.164 66 Y CB -0.155 38.201 38.460 -0.172 0.000 0.982 66 Y HN 0.264 nan 8.280 nan 0.000 0.515 67 S N 0.553 116.385 115.700 0.220 0.000 2.359 67 S HA -0.206 4.264 4.470 0.000 0.000 0.224 67 S C 1.894 176.533 174.600 0.066 0.000 1.035 67 S CA 1.536 59.833 58.200 0.162 0.000 1.018 67 S CB -0.378 62.872 63.200 0.083 0.000 0.876 67 S HN 0.417 nan 8.310 nan 0.000 0.448 68 I N 1.334 121.915 120.570 0.017 0.000 2.202 68 I HA -0.117 4.053 4.170 0.000 0.000 0.242 68 I C 2.625 178.717 176.117 -0.042 0.000 1.091 68 I CA 1.211 62.506 61.300 -0.009 0.000 1.368 68 I CB -0.924 37.065 38.000 -0.018 0.000 1.058 68 I HN 0.292 nan 8.210 nan 0.000 0.410 69 R N 0.802 121.246 120.500 -0.093 0.000 2.081 69 R HA -0.205 4.135 4.340 0.000 0.000 0.235 69 R C 1.693 177.898 176.300 -0.159 0.000 1.131 69 R CA 1.641 57.654 56.100 -0.145 0.000 0.960 69 R CB 0.103 30.268 30.300 -0.226 0.000 0.856 69 R HN 0.163 nan 8.270 nan 0.000 0.436 70 E N -0.103 119.990 120.200 -0.179 0.000 2.476 70 E HA -0.007 4.343 4.350 0.000 0.000 0.199 70 E C -0.605 176.018 176.600 0.038 0.000 1.021 70 E CA 0.231 56.561 56.400 -0.116 0.000 0.907 70 E CB 0.368 29.953 29.700 -0.190 0.000 0.974 70 E HN 0.239 nan 8.360 nan 0.000 0.489 71 D N -0.221 120.214 120.400 0.058 0.000 2.686 71 D HA -0.283 4.357 4.640 0.000 0.000 0.235 71 D C -1.371 175.058 176.300 0.216 0.000 1.160 71 D CA 0.726 54.784 54.000 0.097 0.000 0.645 71 D CB -1.153 39.686 40.800 0.064 0.000 1.039 71 D HN 0.246 nan 8.370 nan 0.000 0.423 72 Y N -0.588 119.748 120.300 0.059 0.000 2.581 72 Y HA 0.415 4.965 4.550 0.000 0.000 0.337 72 Y C -1.057 174.912 175.900 0.114 0.000 1.108 72 Y CA -1.099 57.052 58.100 0.085 0.000 1.033 72 Y CB 1.458 39.979 38.460 0.101 0.000 1.318 72 Y HN -0.007 nan 8.280 nan 0.000 0.459 73 E N 4.881 124.924 120.200 -0.261 0.000 2.113 73 E HA 0.387 4.737 4.350 0.000 0.000 0.273 73 E C -1.174 175.343 176.600 -0.138 0.000 0.924 73 E CA -0.535 55.786 56.400 -0.133 0.000 0.764 73 E CB 0.779 30.407 29.700 -0.120 0.000 1.104 73 E HN 0.704 nan 8.360 nan 0.000 0.406 74 L N 3.296 124.485 121.223 -0.057 0.000 2.506 74 L HA -0.008 4.332 4.340 0.000 0.000 0.281 74 L C 0.792 177.618 176.870 -0.074 0.000 1.228 74 L CA 0.124 54.904 54.840 -0.100 0.000 0.850 74 L CB 0.553 42.407 42.059 -0.341 0.000 1.110 74 L HN 0.636 nan 8.230 nan 0.000 0.496 75 S N 2.421 118.100 115.700 -0.034 0.000 2.579 75 S HA 0.144 4.614 4.470 0.000 0.000 0.275 75 S C -1.801 172.785 174.600 -0.023 0.000 1.345 75 S CA -1.106 57.081 58.200 -0.022 0.000 1.031 75 S CB 0.958 64.160 63.200 0.003 0.000 0.892 75 S HN 0.428 nan 8.310 nan 0.000 0.529 76 P HA -0.160 nan 4.420 nan 0.000 0.216 76 P C 1.802 179.091 177.300 -0.017 0.000 1.150 76 P CA 0.994 64.138 63.100 0.073 0.000 0.843 76 P CB 0.016 31.823 31.700 0.179 0.000 0.787 77 Q N -0.193 119.605 119.800 -0.004 0.000 2.084 77 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 77 Q C 2.022 177.906 176.000 -0.194 0.000 0.978 77 Q CA 2.126 57.831 55.803 -0.163 0.000 0.844 77 Q CB -0.859 27.889 28.738 0.017 0.000 0.898 77 Q HN 0.118 nan 8.270 nan 0.000 0.426 78 A N -0.103 122.653 122.820 -0.106 0.000 1.902 78 A HA -0.106 4.214 4.320 0.000 0.000 0.217 78 A C 2.368 179.890 177.584 -0.103 0.000 1.181 78 A CA 1.564 53.541 52.037 -0.100 0.000 0.623 78 A CB -0.677 18.259 19.000 -0.107 0.000 0.818 78 A HN 0.249 nan 8.150 nan 0.000 0.443 79 V N 0.959 120.802 119.914 -0.118 0.000 2.358 79 V HA -0.232 3.888 4.120 0.000 0.000 0.246 79 V C 3.024 179.106 176.094 -0.021 0.000 1.047 79 V CA 2.352 64.609 62.300 -0.072 0.000 1.035 79 V CB -0.810 30.972 31.823 -0.068 0.000 0.658 79 V HN 0.828 nan 8.190 nan 0.000 0.452 80 S N -0.553 115.045 115.700 -0.171 0.000 2.383 80 S HA -0.174 4.296 4.470 0.000 0.000 0.227 80 S C 2.054 176.566 174.600 -0.145 0.000 1.026 80 S CA 1.645 59.705 58.200 -0.233 0.000 0.981 80 S CB -0.474 62.291 63.200 -0.725 0.000 0.818 80 S HN 0.488 nan 8.310 nan 0.000 0.472 81 S N 1.232 116.849 115.700 -0.138 0.000 2.383 81 S HA 0.057 4.527 4.470 0.000 0.000 0.227 81 S C 1.328 175.935 174.600 0.012 0.000 1.026 81 S CA 1.180 59.342 58.200 -0.063 0.000 0.981 81 S CB -0.626 62.544 63.200 -0.050 0.000 0.818 81 S HN 0.648 nan 8.310 nan 0.000 0.472 82 F N 2.352 122.251 119.950 -0.084 0.000 2.102 82 F HA -0.130 4.397 4.527 0.000 0.000 0.298 82 F C 2.078 177.876 175.800 -0.005 0.000 1.105 82 F CA 1.113 59.083 58.000 -0.050 0.000 1.239 82 F CB -0.394 38.552 39.000 -0.090 0.000 0.991 82 F HN -0.048 nan 8.300 nan 0.000 0.474 83 V N 1.246 121.160 119.914 -0.000 0.000 2.343 83 V HA -0.278 3.842 4.120 0.000 0.000 0.247 83 V C 2.623 178.719 176.094 0.004 0.000 1.051 83 V CA 2.214 64.511 62.300 -0.005 0.000 1.036 83 V CB -0.799 31.105 31.823 0.134 0.000 0.654 83 V HN 0.341 nan 8.190 nan 0.000 0.451 84 R N -0.230 120.261 120.500 -0.016 0.000 2.083 84 R HA -0.253 4.087 4.340 0.000 0.000 0.237 84 R C 2.451 178.725 176.300 -0.044 0.000 1.137 84 R CA 2.273 58.362 56.100 -0.018 0.000 0.951 84 R CB -0.295 29.988 30.300 -0.029 0.000 0.851 84 R HN 0.624 nan 8.270 nan 0.000 0.434 85 Q N 0.026 119.775 119.800 -0.085 0.000 2.096 85 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 85 Q C 1.729 177.675 176.000 -0.091 0.000 0.982 85 Q CA 1.614 57.363 55.803 -0.089 0.000 0.850 85 Q CB 0.115 28.790 28.738 -0.105 0.000 0.901 85 Q HN 0.300 nan 8.270 nan 0.000 0.422 86 E N 0.356 120.465 120.200 -0.152 0.000 2.077 86 E HA -0.174 4.176 4.350 0.000 0.000 0.193 86 E C 2.088 178.747 176.600 0.098 0.000 0.989 86 E CA 0.960 57.346 56.400 -0.024 0.000 0.800 86 E CB -0.171 29.526 29.700 -0.006 0.000 0.746 86 E HN 0.451 nan 8.360 nan 0.000 0.452 87 L N 0.231 121.491 121.223 0.062 0.000 2.109 87 L HA -0.062 4.278 4.340 0.000 0.000 0.207 87 L C 2.466 179.326 176.870 -0.016 0.000 1.086 87 L CA 0.917 55.750 54.840 -0.013 0.000 0.760 87 L CB -0.414 41.591 42.059 -0.090 0.000 0.910 87 L HN 0.033 nan 8.230 nan 0.000 0.437 88 A N -0.224 122.581 122.820 -0.025 0.000 2.070 88 A HA -0.140 4.180 4.320 0.000 0.000 0.220 88 A C 1.291 178.865 177.584 -0.017 0.000 1.159 88 A CA 0.915 52.932 52.037 -0.033 0.000 0.656 88 A CB -0.367 18.612 19.000 -0.036 0.000 0.800 88 A HN 0.253 nan 8.150 nan 0.000 0.453 89 K N 0.292 120.693 120.400 0.001 0.000 2.083 89 K HA 0.274 4.594 4.320 0.000 0.000 0.246 89 K C -0.032 176.576 176.600 0.013 0.000 1.160 89 K CA -0.177 56.116 56.287 0.009 0.000 1.060 89 K CB -0.129 32.385 32.500 0.023 0.000 1.417 89 K HN 0.387 nan 8.250 nan 0.000 0.329 90 R N -0.519 119.973 120.500 -0.012 0.000 3.946 90 R HA -0.207 4.133 4.340 0.000 0.000 0.329 90 R C 0.247 176.536 176.300 -0.019 0.000 1.209 90 R CA 1.013 57.104 56.100 -0.015 0.000 0.909 90 R CB -2.102 28.189 30.300 -0.015 0.000 1.355 90 R HN 0.686 nan 8.270 nan 0.000 0.539 91 S N -1.128 114.555 115.700 -0.027 0.000 2.738 91 S HA 0.372 4.842 4.470 0.000 0.000 0.284 91 S C 1.126 175.696 174.600 -0.050 0.000 1.146 91 S CA -0.602 57.573 58.200 -0.042 0.000 0.997 91 S CB 1.994 65.157 63.200 -0.061 0.000 1.081 91 S HN 0.327 nan 8.310 nan 0.000 0.553 92 R N 0.406 120.871 120.500 -0.058 0.000 2.097 92 R HA -0.044 4.296 4.340 0.000 0.000 0.236 92 R C 0.810 177.069 176.300 -0.069 0.000 1.135 92 R CA 1.435 57.501 56.100 -0.057 0.000 0.934 92 R CB -0.082 30.182 30.300 -0.060 0.000 0.846 92 R HN 0.710 nan 8.270 nan 0.000 0.431 93 R N 0.837 121.275 120.500 -0.102 0.000 2.472 93 R HA 0.327 4.667 4.340 0.000 0.000 0.294 93 R C -2.588 173.611 176.300 -0.168 0.000 1.243 93 R CA -1.951 54.078 56.100 -0.118 0.000 1.023 93 R CB 1.602 31.825 30.300 -0.128 0.000 1.157 93 R HN 0.085 nan 8.270 nan 0.000 0.530 94 P HA -0.028 nan 4.420 nan 0.000 0.269 94 P C -1.120 176.119 177.300 -0.101 0.000 1.209 94 P CA -0.011 63.038 63.100 -0.085 0.000 0.776 94 P CB 0.384 32.092 31.700 0.014 0.000 0.876 95 Y N 1.249 121.493 120.300 -0.092 0.000 2.480 95 Y HA 0.073 4.623 4.550 0.000 0.000 0.341 95 Y C 1.208 177.008 175.900 -0.167 0.000 1.031 95 Y CA 0.584 58.589 58.100 -0.157 0.000 1.295 95 Y CB 0.100 38.381 38.460 -0.298 0.000 1.162 95 Y HN 0.276 nan 8.280 nan 0.000 0.523 96 Q N 3.724 123.512 119.800 -0.021 0.000 3.006 96 Q HA 0.364 4.704 4.340 0.000 0.000 0.260 96 Q C -1.100 174.806 176.000 -0.156 0.000 1.356 96 Q CA -0.304 55.388 55.803 -0.185 0.000 1.070 96 Q CB 0.373 28.948 28.738 -0.270 0.000 1.507 96 Q HN 0.352 nan 8.270 nan 0.000 0.568 97 V N 1.476 121.304 119.914 -0.142 0.000 2.709 97 V HA 0.399 4.519 4.120 0.000 0.000 0.308 97 V C -0.385 175.617 176.094 -0.154 0.000 1.062 97 V CA -1.091 61.114 62.300 -0.159 0.000 0.901 97 V CB 2.209 33.868 31.823 -0.274 0.000 1.003 97 V HN 0.537 nan 8.190 nan 0.000 0.425 98 N N 2.257 120.861 118.700 -0.159 0.000 2.361 98 N HA 0.785 5.525 4.740 0.000 0.000 0.302 98 N C -0.759 174.640 175.510 -0.184 0.000 1.074 98 N CA -0.298 52.517 53.050 -0.390 0.000 0.850 98 N CB 2.767 40.738 38.487 -0.860 0.000 1.228 98 N HN 0.685 nan 8.380 nan 0.000 0.491 99 V N -1.032 118.875 119.914 -0.013 0.000 3.130 99 V HA 0.679 4.799 4.120 0.000 0.000 0.310 99 V C -1.000 175.330 176.094 0.394 0.000 1.158 99 V CA -0.905 61.552 62.300 0.260 0.000 1.029 99 V CB 2.292 34.288 31.823 0.289 0.000 1.057 99 V HN 0.425 nan 8.190 nan 0.000 0.436 100 L N 2.811 124.208 121.223 0.289 0.000 2.385 100 L HA 0.638 4.978 4.340 0.000 0.000 0.273 100 L C -1.002 175.983 176.870 0.191 0.000 0.990 100 L CA -0.505 54.461 54.840 0.211 0.000 0.821 100 L CB 2.102 44.243 42.059 0.137 0.000 1.279 100 L HN 0.602 nan 8.230 nan 0.000 0.412 101 I N 2.449 123.142 120.570 0.205 0.000 2.382 101 I HA 0.398 4.568 4.170 0.000 0.000 0.285 101 I C 0.312 176.548 176.117 0.198 0.000 1.007 101 I CA -0.365 61.059 61.300 0.206 0.000 1.142 101 I CB 1.886 40.022 38.000 0.226 0.000 1.289 101 I HN 0.620 nan 8.210 nan 0.000 0.453 102 G N 4.049 112.934 108.800 0.142 0.000 2.368 102 G HA2 0.706 4.666 3.960 0.000 0.000 0.320 102 G HA3 0.706 4.666 3.960 0.000 0.000 0.320 102 G C -0.470 174.509 174.900 0.131 0.000 1.158 102 G CA -0.531 44.637 45.100 0.113 0.000 0.912 102 G HN 0.749 nan 8.290 nan 0.000 0.456 103 G N -0.028 108.856 108.800 0.139 0.000 2.690 103 G HA2 0.504 4.464 3.960 0.000 0.000 0.293 103 G HA3 0.504 4.464 3.960 0.000 0.000 0.293 103 G C -2.075 172.920 174.900 0.157 0.000 1.399 103 G CA -0.748 44.447 45.100 0.160 0.000 0.890 103 G HN 0.565 nan 8.290 nan 0.000 0.485 104 Y N 1.598 121.953 120.300 0.092 0.000 2.334 104 Y HA 0.382 4.932 4.550 0.000 0.000 0.336 104 Y C 0.671 176.572 175.900 0.001 0.000 0.960 104 Y CA -0.608 57.525 58.100 0.054 0.000 1.164 104 Y CB 1.725 40.232 38.460 0.079 0.000 1.155 104 Y HN 0.647 nan 8.280 nan 0.000 0.478 105 D N 2.324 122.489 120.400 -0.393 0.000 2.188 105 D HA -0.081 4.559 4.640 0.000 0.000 0.239 105 D C 0.005 176.149 176.300 -0.259 0.000 1.059 105 D CA 1.091 54.943 54.000 -0.245 0.000 0.931 105 D CB 0.228 40.909 40.800 -0.198 0.000 1.011 105 D HN 0.587 nan 8.370 nan 0.000 0.424 106 N N 1.024 119.638 118.700 -0.143 0.000 2.758 106 N HA 0.114 4.854 4.740 0.000 0.000 0.293 106 N C -0.791 174.572 175.510 -0.244 0.000 1.273 106 N CA 0.176 53.170 53.050 -0.094 0.000 1.022 106 N CB 0.624 39.151 38.487 0.068 0.000 1.334 106 N HN 0.248 nan 8.380 nan 0.000 0.519 107 K N 0.790 120.834 120.400 -0.593 0.000 2.523 107 K HA 0.402 4.722 4.320 0.000 0.000 0.257 107 K C -2.802 173.438 176.600 -0.600 0.000 0.932 107 K CA -1.480 54.546 56.287 -0.435 0.000 0.812 107 K CB 3.180 35.557 32.500 -0.205 0.000 1.326 107 K HN -0.032 nan 8.250 nan 0.000 0.433 108 P HA 0.216 nan 4.420 nan 0.000 0.281 108 P C -1.182 176.048 177.300 -0.117 0.000 1.249 108 P CA -0.281 62.746 63.100 -0.121 0.000 0.810 108 P CB 1.153 32.916 31.700 0.105 0.000 1.008 109 E N 0.590 120.735 120.200 -0.092 0.000 2.308 109 E HA 0.494 4.844 4.350 0.000 0.000 0.275 109 E C -1.370 175.109 176.600 -0.202 0.000 0.890 109 E CA -0.880 55.404 56.400 -0.193 0.000 0.754 109 E CB 2.066 31.658 29.700 -0.180 0.000 1.207 109 E HN 0.236 nan 8.360 nan 0.000 0.426 110 L N 3.111 124.121 121.223 -0.355 0.000 2.349 110 L HA 0.483 4.823 4.340 0.000 0.000 0.278 110 L C -1.990 174.632 176.870 -0.413 0.000 0.996 110 L CA -0.444 54.250 54.840 -0.243 0.000 0.825 110 L CB 0.715 42.688 42.059 -0.143 0.000 1.243 110 L HN 0.444 nan 8.230 nan 0.000 0.412 111 Y N 3.197 123.496 120.300 -0.001 0.000 2.364 111 Y HA 0.557 5.107 4.550 0.000 0.000 0.340 111 Y C -0.117 175.796 175.900 0.022 0.000 0.975 111 Y CA -0.401 57.700 58.100 0.002 0.000 1.089 111 Y CB 1.848 40.322 38.460 0.023 0.000 1.192 111 Y HN 0.534 nan 8.280 nan 0.000 0.454 112 Q N 4.160 124.048 119.800 0.148 0.000 2.322 112 Q HA 0.698 5.038 4.340 0.000 0.000 0.265 112 Q C -1.595 174.510 176.000 0.175 0.000 0.985 112 Q CA -0.527 55.336 55.803 0.100 0.000 0.849 112 Q CB 1.131 29.831 28.738 -0.065 0.000 1.274 112 Q HN 0.748 nan 8.270 nan 0.000 0.449 113 I N 3.671 124.414 120.570 0.288 0.000 2.512 113 I HA 0.234 4.404 4.170 0.000 0.000 0.287 113 I C -0.629 175.620 176.117 0.219 0.000 1.069 113 I CA -1.009 60.416 61.300 0.208 0.000 1.056 113 I CB 1.771 39.855 38.000 0.140 0.000 1.229 113 I HN 0.666 nan 8.210 nan 0.000 0.429 114 D N 4.537 125.027 120.400 0.149 0.000 2.451 114 D HA 0.054 4.694 4.640 0.000 0.000 0.259 114 D C 0.939 177.205 176.300 -0.057 0.000 1.201 114 D CA -0.389 53.630 54.000 0.032 0.000 1.028 114 D CB 0.403 41.246 40.800 0.070 0.000 1.095 114 D HN 0.635 nan 8.370 nan 0.000 0.539 115 Y N -1.548 118.666 120.300 -0.144 0.000 2.483 115 Y HA 0.044 4.594 4.550 0.000 0.000 0.291 115 Y C 1.445 177.283 175.900 -0.104 0.000 1.143 115 Y CA 0.679 58.685 58.100 -0.158 0.000 1.289 115 Y CB -0.506 37.866 38.460 -0.147 0.000 0.983 115 Y HN 0.196 nan 8.280 nan 0.000 0.556 116 L N 0.683 121.540 121.223 -0.610 0.000 2.554 116 L HA 0.296 4.636 4.340 0.000 0.000 0.226 116 L C 1.656 178.402 176.870 -0.206 0.000 1.137 116 L CA 0.652 55.225 54.840 -0.446 0.000 0.863 116 L CB -0.383 41.383 42.059 -0.488 0.000 0.985 116 L HN 0.582 nan 8.230 nan 0.000 0.451 117 G N 0.270 108.981 108.800 -0.150 0.000 2.130 117 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 117 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 117 G C 0.169 175.035 174.900 -0.058 0.000 0.999 117 G CA 0.015 45.068 45.100 -0.078 0.000 0.686 117 G HN 0.229 nan 8.290 nan 0.000 0.515 118 T N 1.070 115.585 114.554 -0.064 0.000 2.739 118 T HA 0.469 4.819 4.350 0.000 0.000 0.298 118 T C 0.238 174.947 174.700 0.015 0.000 0.929 118 T CA 0.195 62.275 62.100 -0.033 0.000 1.014 118 T CB 1.503 70.344 68.868 -0.043 0.000 0.914 118 T HN 0.491 nan 8.240 nan 0.000 0.509 119 K N 2.786 123.197 120.400 0.019 0.000 2.164 119 K HA 0.734 5.054 4.320 0.000 0.000 0.258 119 K C -1.356 175.277 176.600 0.056 0.000 0.951 119 K CA -0.745 55.574 56.287 0.054 0.000 0.844 119 K CB 1.578 34.104 32.500 0.043 0.000 1.099 119 K HN 0.378 nan 8.250 nan 0.000 0.435 120 V N 2.441 122.403 119.914 0.080 0.000 3.012 120 V HA 0.313 4.433 4.120 0.000 0.000 0.307 120 V C -1.568 174.559 176.094 0.053 0.000 1.166 120 V CA -0.707 61.617 62.300 0.040 0.000 0.974 120 V CB 2.119 33.926 31.823 -0.027 0.000 1.040 120 V HN 0.928 nan 8.190 nan 0.000 0.428 121 E N 4.447 124.639 120.200 -0.012 0.000 2.179 121 E HA 0.691 5.041 4.350 0.000 0.000 0.275 121 E C -1.740 174.716 176.600 -0.241 0.000 0.945 121 E CA -0.373 55.920 56.400 -0.179 0.000 0.792 121 E CB 1.688 31.256 29.700 -0.220 0.000 1.125 121 E HN 0.614 nan 8.360 nan 0.000 0.397 122 L N 3.778 124.814 121.223 -0.312 0.000 2.479 122 L HA 0.371 4.711 4.340 0.000 0.000 0.255 122 L C -2.121 174.507 176.870 -0.402 0.000 1.026 122 L CA -1.914 52.700 54.840 -0.376 0.000 0.842 122 L CB 2.162 43.963 42.059 -0.430 0.000 1.444 122 L HN 0.333 nan 8.230 nan 0.000 0.409 123 P HA -0.024 nan 4.420 nan 0.000 0.218 123 P C -1.328 175.719 177.300 -0.421 0.000 1.152 123 P CA 1.088 63.864 63.100 -0.539 0.000 0.826 123 P CB 0.170 31.322 31.700 -0.913 0.000 0.790 124 Y N -4.262 115.800 120.300 -0.396 0.000 2.592 124 Y HA 0.776 5.326 4.550 0.000 0.000 0.334 124 Y C -0.290 175.475 175.900 -0.224 0.000 1.136 124 Y CA -1.515 56.433 58.100 -0.253 0.000 1.042 124 Y CB 0.649 38.972 38.460 -0.229 0.000 1.325 124 Y HN -0.076 nan 8.280 nan 0.000 0.457 125 G N 0.035 108.883 108.800 0.080 0.000 2.645 125 G HA2 0.908 4.868 3.960 0.000 0.000 0.292 125 G HA3 0.908 4.868 3.960 0.000 0.000 0.292 125 G C -1.934 173.100 174.900 0.224 0.000 1.415 125 G CA -0.467 44.699 45.100 0.110 0.000 0.785 125 G HN 1.522 nan 8.290 nan 0.000 0.483 126 A N -0.767 122.150 122.820 0.161 0.000 2.564 126 A HA 0.836 5.156 4.320 0.000 0.000 0.291 126 A C -1.765 175.700 177.584 -0.198 0.000 1.102 126 A CA -0.657 51.372 52.037 -0.013 0.000 0.660 126 A CB 1.332 20.310 19.000 -0.036 0.000 1.283 126 A HN 0.861 nan 8.150 nan 0.000 0.430 127 H N -0.817 118.270 119.070 0.028 0.000 2.747 127 H HA 0.678 5.234 4.556 0.000 0.000 0.371 127 H C 0.822 176.141 175.328 -0.015 0.000 1.161 127 H CA 0.542 56.602 56.048 0.019 0.000 1.167 127 H CB 1.651 31.436 29.762 0.038 0.000 1.732 127 H HN 2.016 nan 8.280 nan 0.000 0.544 128 G N 0.725 109.592 108.800 0.112 0.000 2.509 128 G HA2 -0.346 3.614 3.960 0.000 0.000 0.259 128 G HA3 -0.346 3.614 3.960 0.000 0.000 0.259 128 G C 0.089 174.957 174.900 -0.053 0.000 1.169 128 G CA 0.608 45.678 45.100 -0.049 0.000 0.953 128 G HN 0.571 nan 8.290 nan 0.000 0.563 129 Y N 1.844 122.244 120.300 0.166 0.000 2.500 129 Y HA 0.244 4.794 4.550 0.000 0.000 0.270 129 Y C 3.138 179.146 175.900 0.181 0.000 1.134 129 Y CA 1.267 59.500 58.100 0.221 0.000 1.293 129 Y CB -0.008 38.532 38.460 0.132 0.000 1.063 129 Y HN 0.386 nan 8.280 nan 0.000 0.534 130 S N -0.011 115.823 115.700 0.224 0.000 2.372 130 S HA -0.261 4.209 4.470 0.000 0.000 0.227 130 S C 2.474 176.992 174.600 -0.137 0.000 1.044 130 S CA 1.565 59.830 58.200 0.109 0.000 1.050 130 S CB -0.977 62.214 63.200 -0.014 0.000 0.901 130 S HN 0.664 nan 8.310 nan 0.000 0.447 131 G N 0.411 108.909 108.800 -0.504 0.000 2.432 131 G HA2 -0.164 3.796 3.960 0.000 0.000 0.219 131 G HA3 -0.164 3.796 3.960 0.000 0.000 0.219 131 G C 1.099 175.421 174.900 -0.962 0.000 1.135 131 G CA 0.514 44.708 45.100 -1.511 0.000 0.767 131 G HN 0.475 nan 8.290 nan 0.000 0.550 132 F N -0.241 119.439 119.950 -0.451 0.000 2.202 132 F HA -0.012 4.515 4.527 0.000 0.000 0.301 132 F C 2.273 177.877 175.800 -0.326 0.000 1.082 132 F CA 1.129 58.911 58.000 -0.364 0.000 1.313 132 F CB -0.207 38.527 39.000 -0.443 0.000 1.024 132 F HN 0.184 nan 8.300 nan 0.000 0.495 133 Y N -1.483 118.868 120.300 0.085 0.000 2.436 133 Y HA -0.014 4.536 4.550 0.000 0.000 0.288 133 Y C 2.552 178.473 175.900 0.035 0.000 1.112 133 Y CA 1.080 59.220 58.100 0.067 0.000 1.220 133 Y CB -1.017 37.481 38.460 0.064 0.000 1.073 133 Y HN 0.023 nan 8.280 nan 0.000 0.552 134 T N -3.573 111.058 114.554 0.127 0.000 3.040 134 T HA -0.010 4.340 4.350 0.000 0.000 0.252 134 T C 1.556 176.381 174.700 0.209 0.000 1.064 134 T CA 0.254 62.426 62.100 0.121 0.000 1.110 134 T CB -0.603 68.316 68.868 0.085 0.000 0.921 134 T HN 0.002 nan 8.240 nan 0.000 0.480 135 F N 3.483 123.464 119.950 0.051 0.000 2.250 135 F HA -0.014 4.513 4.527 0.000 0.000 0.301 135 F C 2.919 178.744 175.800 0.042 0.000 1.077 135 F CA 0.501 58.527 58.000 0.043 0.000 1.348 135 F CB -1.173 37.844 39.000 0.029 0.000 1.040 135 F HN 0.437 nan 8.300 nan 0.000 0.509 136 S N -0.216 115.626 115.700 0.236 0.000 2.406 136 S HA -0.109 4.361 4.470 0.000 0.000 0.228 136 S C 2.069 176.760 174.600 0.152 0.000 1.020 136 S CA 0.721 59.016 58.200 0.157 0.000 0.965 136 S CB -0.841 62.427 63.200 0.114 0.000 0.798 136 S HN 0.400 nan 8.310 nan 0.000 0.488 137 L N 0.512 121.837 121.223 0.171 0.000 2.072 137 L HA 0.073 4.413 4.340 0.000 0.000 0.205 137 L C 2.611 179.608 176.870 0.212 0.000 1.079 137 L CA 0.986 55.965 54.840 0.232 0.000 0.752 137 L CB -0.556 41.618 42.059 0.192 0.000 0.906 137 L HN 0.296 nan 8.230 nan 0.000 0.436 138 L N -0.523 120.714 121.223 0.024 0.000 2.093 138 L HA -0.203 4.137 4.340 0.000 0.000 0.208 138 L C 2.151 178.890 176.870 -0.219 0.000 1.085 138 L CA 0.928 55.581 54.840 -0.311 0.000 0.755 138 L CB -0.588 40.903 42.059 -0.946 0.000 0.904 138 L HN 0.257 nan 8.230 nan 0.000 0.435 139 D N -1.269 119.130 120.400 -0.002 0.000 2.218 139 D HA -0.206 4.434 4.640 0.000 0.000 0.204 139 D C 1.911 178.299 176.300 0.146 0.000 0.976 139 D CA 1.238 55.321 54.000 0.138 0.000 0.853 139 D CB 0.016 40.901 40.800 0.142 0.000 0.939 139 D HN 0.397 nan 8.370 nan 0.000 0.481 140 H N -0.106 118.963 119.070 -0.001 0.000 2.287 140 H HA 0.013 4.569 4.556 0.000 0.000 0.309 140 H C 1.305 176.533 175.328 -0.166 0.000 1.059 140 H CA 1.646 57.623 56.048 -0.118 0.000 1.357 140 H CB -0.201 29.422 29.762 -0.232 0.000 1.409 140 H HN 0.147 nan 8.280 nan 0.000 0.515 141 H N -1.686 117.379 119.070 -0.008 0.000 2.547 141 H HA 0.065 4.621 4.556 0.000 0.000 0.266 141 H C -0.360 174.945 175.328 -0.039 0.000 0.988 141 H CA 0.159 56.157 56.048 -0.084 0.000 1.147 141 H CB -0.264 29.491 29.762 -0.011 0.000 1.365 141 H HN 0.296 nan 8.280 nan 0.000 0.589 142 Y N 2.250 122.547 120.300 -0.005 0.000 2.359 142 Y HA 0.269 4.819 4.550 0.000 0.000 0.330 142 Y C -0.243 175.674 175.900 0.029 0.000 1.143 142 Y CA -0.670 57.435 58.100 0.010 0.000 1.318 142 Y CB 0.413 38.890 38.460 0.028 0.000 1.234 142 Y HN -0.027 nan 8.280 nan 0.000 0.522 143 R N 6.582 126.497 120.500 -0.974 0.000 2.564 143 R HA 0.242 4.582 4.340 0.000 0.000 0.284 143 R C -2.346 173.423 176.300 -0.885 0.000 1.031 143 R CA -2.311 53.387 56.100 -0.670 0.000 0.904 143 R CB 1.356 31.469 30.300 -0.311 0.000 1.199 143 R HN 0.431 nan 8.270 nan 0.000 0.443 144 P HA -0.143 nan 4.420 nan 0.000 0.221 144 P C 0.392 177.624 177.300 -0.114 0.000 1.145 144 P CA 1.230 64.233 63.100 -0.161 0.000 0.795 144 P CB 0.307 32.005 31.700 -0.003 0.000 0.775 145 D N -2.563 117.756 120.400 -0.136 0.000 2.342 145 D HA 0.016 4.656 4.640 0.000 0.000 0.221 145 D C 0.552 176.806 176.300 -0.077 0.000 1.101 145 D CA -0.076 53.879 54.000 -0.076 0.000 0.837 145 D CB -0.942 39.823 40.800 -0.058 0.000 0.938 145 D HN 0.125 nan 8.370 nan 0.000 0.508 146 M N 1.151 120.676 119.600 -0.125 0.000 2.252 146 M HA 0.065 4.545 4.480 0.000 0.000 0.329 146 M C 0.884 177.171 176.300 -0.023 0.000 1.101 146 M CA 0.414 55.663 55.300 -0.085 0.000 1.117 146 M CB 0.572 33.107 32.600 -0.109 0.000 1.563 146 M HN 0.063 nan 8.290 nan 0.000 0.445 147 T N -1.434 113.115 114.554 -0.008 0.000 2.847 147 T HA 0.215 4.565 4.350 0.000 0.000 0.279 147 T C 1.016 175.733 174.700 0.028 0.000 0.984 147 T CA -0.781 61.325 62.100 0.011 0.000 0.988 147 T CB 1.038 69.910 68.868 0.007 0.000 1.040 147 T HN 0.670 nan 8.240 nan 0.000 0.528 148 T N 0.356 114.931 114.554 0.036 0.000 2.759 148 T HA -0.100 4.250 4.350 0.000 0.000 0.269 148 T C 1.796 176.526 174.700 0.050 0.000 1.042 148 T CA 1.790 63.919 62.100 0.049 0.000 1.140 148 T CB -0.448 68.445 68.868 0.042 0.000 0.864 148 T HN 0.831 nan 8.240 nan 0.000 0.455 149 E N 1.343 121.565 120.200 0.037 0.000 2.110 149 E HA -0.127 4.223 4.350 0.000 0.000 0.193 149 E C 2.079 178.699 176.600 0.033 0.000 0.988 149 E CA 1.334 57.755 56.400 0.035 0.000 0.804 149 E CB -0.119 29.592 29.700 0.019 0.000 0.745 149 E HN 0.585 nan 8.360 nan 0.000 0.458 150 E N -0.771 119.444 120.200 0.023 0.000 2.106 150 E HA -0.082 4.268 4.350 0.000 0.000 0.192 150 E C 2.097 178.719 176.600 0.036 0.000 0.984 150 E CA 0.803 57.212 56.400 0.015 0.000 0.806 150 E CB -0.276 29.422 29.700 -0.004 0.000 0.750 150 E HN 0.419 nan 8.360 nan 0.000 0.458 151 G N 1.609 110.443 108.800 0.056 0.000 2.418 151 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 151 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 151 G C 1.604 176.567 174.900 0.105 0.000 1.158 151 G CA 0.448 45.602 45.100 0.089 0.000 0.771 151 G HN 0.081 nan 8.290 nan 0.000 0.545 152 L N 0.414 121.706 121.223 0.116 0.000 2.131 152 L HA -0.048 4.292 4.340 0.000 0.000 0.210 152 L C 2.362 179.343 176.870 0.184 0.000 1.092 152 L CA 0.996 55.952 54.840 0.194 0.000 0.759 152 L CB -0.292 41.885 42.059 0.197 0.000 0.903 152 L HN 0.098 nan 8.230 nan 0.000 0.435 153 D N -0.194 120.256 120.400 0.084 0.000 2.149 153 D HA -0.135 4.505 4.640 0.000 0.000 0.201 153 D C 2.045 178.358 176.300 0.021 0.000 0.972 153 D CA 0.829 54.846 54.000 0.027 0.000 0.835 153 D CB 0.017 40.812 40.800 -0.009 0.000 0.966 153 D HN 0.121 nan 8.370 nan 0.000 0.476 154 L N 0.642 121.884 121.223 0.031 0.000 2.056 154 L HA -0.031 4.309 4.340 0.000 0.000 0.207 154 L C 2.075 178.981 176.870 0.061 0.000 1.078 154 L CA 1.286 56.132 54.840 0.009 0.000 0.749 154 L CB -0.665 41.415 42.059 0.036 0.000 0.901 154 L HN -0.000 nan 8.230 nan 0.000 0.433 155 L N -0.465 120.830 121.223 0.121 0.000 2.017 155 L HA -0.248 4.092 4.340 0.000 0.000 0.208 155 L C 2.656 179.677 176.870 0.252 0.000 1.073 155 L CA 1.660 56.594 54.840 0.156 0.000 0.745 155 L CB -0.572 41.572 42.059 0.142 0.000 0.894 155 L HN 0.330 nan 8.230 nan 0.000 0.432 156 K N 0.224 120.832 120.400 0.346 0.000 2.074 156 K HA -0.270 4.050 4.320 0.000 0.000 0.209 156 K C 2.161 178.837 176.600 0.128 0.000 1.048 156 K CA 1.665 58.115 56.287 0.272 0.000 0.926 156 K CB -0.148 32.335 32.500 -0.029 0.000 0.713 156 K HN 0.084 nan 8.250 nan 0.000 0.444 157 L N 1.087 122.348 121.223 0.065 0.000 2.046 157 L HA -0.196 4.144 4.340 0.000 0.000 0.208 157 L C 2.206 179.115 176.870 0.065 0.000 1.077 157 L CA 1.660 56.515 54.840 0.026 0.000 0.747 157 L CB -0.668 41.362 42.059 -0.048 0.000 0.896 157 L HN 0.305 nan 8.230 nan 0.000 0.432 158 C N -1.810 117.541 119.300 0.086 0.000 2.432 158 C HA -0.136 4.324 4.460 0.000 0.000 0.277 158 C C 2.730 177.786 174.990 0.111 0.000 1.249 158 C CA 0.942 60.018 59.018 0.095 0.000 1.725 158 C CB -0.846 26.946 27.740 0.086 0.000 2.028 158 C HN 0.474 nan 8.230 nan 0.000 0.477 159 V N 0.621 120.627 119.914 0.153 0.000 2.407 159 V HA -0.275 3.845 4.120 0.000 0.000 0.248 159 V C 2.453 178.666 176.094 0.198 0.000 1.055 159 V CA 1.906 64.335 62.300 0.214 0.000 1.049 159 V CB -0.827 31.190 31.823 0.324 0.000 0.662 159 V HN 0.639 nan 8.190 nan 0.000 0.455 160 Q N -0.362 119.517 119.800 0.132 0.000 2.124 160 Q HA -0.265 4.075 4.340 0.000 0.000 0.202 160 Q C 2.314 178.349 176.000 0.058 0.000 0.977 160 Q CA 1.763 57.612 55.803 0.077 0.000 0.850 160 Q CB -0.188 28.575 28.738 0.042 0.000 0.901 160 Q HN 0.642 nan 8.270 nan 0.000 0.429 161 E N 1.214 121.453 120.200 0.065 0.000 2.110 161 E HA -0.142 4.208 4.350 0.000 0.000 0.193 161 E C 1.761 178.361 176.600 0.001 0.000 0.988 161 E CA 0.987 57.418 56.400 0.051 0.000 0.804 161 E CB -0.214 29.539 29.700 0.088 0.000 0.745 161 E HN 0.303 nan 8.360 nan 0.000 0.458 162 L N 0.315 121.551 121.223 0.021 0.000 2.046 162 L HA -0.127 4.213 4.340 0.000 0.000 0.208 162 L C 2.367 179.260 176.870 0.039 0.000 1.077 162 L CA 1.611 56.423 54.840 -0.045 0.000 0.747 162 L CB -0.396 41.714 42.059 0.085 0.000 0.896 162 L HN 0.191 nan 8.230 nan 0.000 0.432 163 E N -0.269 119.991 120.200 0.100 0.000 2.338 163 E HA -0.221 4.129 4.350 0.000 0.000 0.197 163 E C 1.990 178.555 176.600 -0.060 0.000 1.007 163 E CA 0.689 57.074 56.400 -0.025 0.000 0.849 163 E CB 0.138 29.805 29.700 -0.054 0.000 0.774 163 E HN 0.361 nan 8.360 nan 0.000 0.506 164 K N 0.457 120.831 120.400 -0.043 0.000 2.099 164 K HA 0.008 4.328 4.320 0.000 0.000 0.203 164 K C 1.940 178.506 176.600 -0.057 0.000 1.047 164 K CA 0.408 56.670 56.287 -0.042 0.000 0.963 164 K CB 0.390 32.881 32.500 -0.014 0.000 0.759 164 K HN -0.116 nan 8.250 nan 0.000 0.451 165 R N 0.037 120.481 120.500 -0.093 0.000 2.223 165 R HA 0.191 4.531 4.340 0.000 0.000 0.198 165 R C 0.781 176.971 176.300 -0.182 0.000 0.984 165 R CA 0.166 56.212 56.100 -0.090 0.000 1.018 165 R CB -0.055 30.253 30.300 0.013 0.000 0.945 165 R HN 0.282 nan 8.270 nan 0.000 0.479 166 M N 1.944 121.331 119.600 -0.355 0.000 2.200 166 M HA 0.107 4.587 4.480 0.000 0.000 0.355 166 M C -1.334 174.912 176.300 -0.090 0.000 1.283 166 M CA -1.574 53.546 55.300 -0.300 0.000 1.124 166 M CB 1.254 33.660 32.600 -0.322 0.000 1.625 166 M HN -0.206 nan 8.290 nan 0.000 0.463 167 P HA -0.054 nan 4.420 nan 0.000 0.218 167 P C -0.107 177.190 177.300 -0.006 0.000 1.149 167 P CA 1.162 64.250 63.100 -0.020 0.000 0.817 167 P CB 0.213 31.904 31.700 -0.015 0.000 0.785 168 M N -0.178 119.439 119.600 0.028 0.000 2.314 168 M HA 0.144 4.624 4.480 0.000 0.000 0.342 168 M C -0.007 176.312 176.300 0.031 0.000 1.171 168 M CA -0.346 54.984 55.300 0.049 0.000 1.098 168 M CB 0.589 33.249 32.600 0.100 0.000 1.559 168 M HN -0.195 nan 8.290 nan 0.000 0.459 169 D N 2.865 123.252 120.400 -0.021 0.000 2.411 169 D HA 0.182 4.822 4.640 0.000 0.000 0.225 169 D C 0.169 176.425 176.300 -0.073 0.000 1.156 169 D CA -0.360 53.558 54.000 -0.138 0.000 0.874 169 D CB 0.217 40.948 40.800 -0.115 0.000 1.034 169 D HN 0.428 nan 8.370 nan 0.000 0.502 170 F N 1.745 121.692 119.950 -0.006 0.000 2.797 170 F HA 0.309 4.836 4.527 0.000 0.000 0.302 170 F C 0.895 176.698 175.800 0.005 0.000 1.130 170 F CA -0.738 57.264 58.000 0.003 0.000 1.387 170 F CB -0.118 38.885 39.000 0.005 0.000 1.107 170 F HN 0.027 nan 8.300 nan 0.000 0.577 171 K N 1.144 121.432 120.400 -0.188 0.000 3.125 171 K HA -0.129 4.191 4.320 0.000 0.000 0.268 171 K C 0.758 177.367 176.600 0.014 0.000 1.078 171 K CA 0.721 56.956 56.287 -0.086 0.000 0.775 171 K CB -2.140 30.365 32.500 0.008 0.000 1.253 171 K HN 1.119 nan 8.250 nan 0.000 0.486 172 G N -1.775 107.005 108.800 -0.033 0.000 2.796 172 G HA2 -0.172 3.788 3.960 0.000 0.000 0.226 172 G HA3 -0.172 3.788 3.960 0.000 0.000 0.226 172 G C -0.167 174.947 174.900 0.357 0.000 1.381 172 G CA 0.043 45.273 45.100 0.217 0.000 0.867 172 G HN 1.192 nan 8.290 nan 0.000 0.552 173 V N -2.564 117.486 119.914 0.227 0.000 3.040 173 V HA 0.853 4.973 4.120 0.000 0.000 0.312 173 V C 0.373 176.447 176.094 -0.033 0.000 1.115 173 V CA -1.374 60.963 62.300 0.062 0.000 0.998 173 V CB 2.049 33.838 31.823 -0.056 0.000 1.042 173 V HN 1.036 nan 8.190 nan 0.000 0.433 174 I N 2.355 122.882 120.570 -0.072 0.000 2.359 174 I HA 0.581 4.751 4.170 0.000 0.000 0.294 174 I C -0.641 175.380 176.117 -0.160 0.000 0.987 174 I CA -0.817 60.435 61.300 -0.080 0.000 1.225 174 I CB 1.956 39.928 38.000 -0.046 0.000 1.366 174 I HN 0.484 nan 8.210 nan 0.000 0.466 175 V N 6.710 126.514 119.914 -0.183 0.000 2.555 175 V HA 0.482 4.602 4.120 0.000 0.000 0.302 175 V C -0.249 175.788 176.094 -0.094 0.000 1.038 175 V CA -0.811 61.361 62.300 -0.213 0.000 0.887 175 V CB 1.875 33.471 31.823 -0.377 0.000 0.991 175 V HN 0.650 nan 8.190 nan 0.000 0.434 176 K N 4.440 124.798 120.400 -0.070 0.000 2.422 176 K HA 0.652 4.972 4.320 0.000 0.000 0.251 176 K C -1.592 175.003 176.600 -0.008 0.000 0.933 176 K CA -0.816 55.454 56.287 -0.028 0.000 0.798 176 K CB 2.662 35.147 32.500 -0.024 0.000 1.238 176 K HN 0.373 nan 8.250 nan 0.000 0.428 177 I N 2.529 123.103 120.570 0.007 0.000 2.412 177 I HA 0.354 4.524 4.170 0.000 0.000 0.296 177 I C -0.198 175.935 176.117 0.027 0.000 0.987 177 I CA -1.003 60.311 61.300 0.023 0.000 1.180 177 I CB 1.532 39.545 38.000 0.023 0.000 1.340 177 I HN 0.269 nan 8.210 nan 0.000 0.455 178 V N 5.602 125.549 119.914 0.054 0.000 2.407 178 V HA 0.446 4.566 4.120 0.000 0.000 0.291 178 V C -0.565 175.594 176.094 0.108 0.000 1.018 178 V CA -0.473 61.874 62.300 0.078 0.000 0.842 178 V CB 1.612 33.502 31.823 0.111 0.000 0.996 178 V HN 0.942 nan 8.190 nan 0.000 0.426 179 D N 2.794 123.207 120.400 0.022 0.000 2.798 179 D HA 0.298 4.938 4.640 0.000 0.000 0.308 179 D C 0.936 176.933 176.300 -0.505 0.000 1.187 179 D CA -0.609 53.271 54.000 -0.201 0.000 1.033 179 D CB 0.876 41.565 40.800 -0.185 0.000 1.445 179 D HN 0.339 nan 8.370 nan 0.000 0.550 180 K N -0.785 118.900 120.400 -1.192 0.000 2.293 180 K HA -0.129 4.191 4.320 0.000 0.000 0.204 180 K C -0.351 176.142 176.600 -0.179 0.000 1.045 180 K CA 1.052 56.816 56.287 -0.871 0.000 0.933 180 K CB -0.460 31.642 32.500 -0.663 0.000 0.736 180 K HN 0.369 nan 8.250 nan 0.000 0.463 184 I N 1.339 121.854 120.570 -0.091 0.000 2.406 184 I HA 0.580 4.750 4.170 0.000 0.000 0.290 184 I C 0.082 176.180 176.117 -0.033 0.000 0.999 184 I CA -0.761 60.514 61.300 -0.041 0.000 1.124 184 I CB 2.091 40.071 38.000 -0.033 0.000 1.289 184 I HN 0.699 nan 8.210 nan 0.000 0.441 185 R N 4.683 125.173 120.500 -0.018 0.000 2.795 185 R HA 0.611 4.951 4.340 0.000 0.000 0.275 185 R C -1.273 175.025 176.300 -0.003 0.000 0.981 185 R CA -0.980 55.113 56.100 -0.012 0.000 0.917 185 R CB 1.931 32.225 30.300 -0.010 0.000 1.202 185 R HN 0.555 nan 8.270 nan 0.000 0.469 186 Q N 1.796 121.597 119.800 0.001 0.000 2.293 186 Q HA 0.293 4.633 4.340 0.000 0.000 0.261 186 Q C -0.990 175.022 176.000 0.020 0.000 0.960 186 Q CA -0.903 54.902 55.803 0.004 0.000 0.882 186 Q CB 2.050 30.789 28.738 0.002 0.000 1.275 186 Q HN 0.578 nan 8.270 nan 0.000 0.445 187 V N 5.499 125.432 119.914 0.030 0.000 2.302 187 V HA -0.040 4.080 4.120 0.000 0.000 0.244 187 V C 0.645 176.789 176.094 0.083 0.000 1.160 187 V CA 0.118 62.459 62.300 0.069 0.000 1.127 187 V CB -0.234 31.659 31.823 0.116 0.000 1.253 187 V HN 0.874 nan 8.190 nan 0.000 0.496 188 D N 2.553 122.990 120.400 0.061 0.000 2.384 188 D HA -0.153 4.487 4.640 0.000 0.000 0.222 188 D C 0.504 176.851 176.300 0.078 0.000 0.976 188 D CA 0.617 54.652 54.000 0.059 0.000 0.915 188 D CB -0.003 40.820 40.800 0.038 0.000 0.896 188 D HN 0.679 nan 8.370 nan 0.000 0.523 189 D N -0.817 119.642 120.400 0.099 0.000 2.434 189 D HA 0.107 4.747 4.640 0.000 0.000 0.275 189 D C -0.667 175.717 176.300 0.141 0.000 1.172 189 D CA -0.816 53.238 54.000 0.090 0.000 0.916 189 D CB -0.197 40.630 40.800 0.045 0.000 1.041 189 D HN 0.122 nan 8.370 nan 0.000 0.501 190 F N 0.714 120.671 119.950 0.012 0.000 2.871 190 F HA 0.106 4.633 4.527 0.000 0.000 0.344 190 F C 1.579 177.389 175.800 0.017 0.000 1.078 190 F CA -0.021 57.989 58.000 0.016 0.000 1.149 190 F CB 0.786 39.800 39.000 0.023 0.000 1.087 190 F HN -0.057 nan 8.300 nan 0.000 0.557 191 Q N 1.199 121.079 119.800 0.132 0.000 2.437 191 Q HA 0.232 4.572 4.340 0.000 0.000 0.210 191 Q C 0.369 176.359 176.000 -0.016 0.000 0.972 191 Q CA 1.022 56.869 55.803 0.074 0.000 0.903 191 Q CB 0.114 28.885 28.738 0.056 0.000 0.967 191 Q HN 0.270 nan 8.270 nan 0.000 0.486 192 A N -0.198 122.575 122.820 -0.079 0.000 2.778 192 A HA 0.139 4.459 4.320 0.000 0.000 0.249 192 A C -0.760 176.735 177.584 -0.149 0.000 1.317 192 A CA -0.659 51.310 52.037 -0.113 0.000 1.170 192 A CB -0.153 18.811 19.000 -0.061 0.000 1.341 192 A HN 0.118 nan 8.150 nan 0.000 0.785 193 Q N 0.000 119.635 119.800 -0.276 0.000 2.315 193 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 193 Q CA 0.000 55.654 55.803 -0.248 0.000 1.022 193 Q CB 0.000 28.517 28.738 -0.368 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481