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 1g65_1_X DATA FIRST_RESID -1 DATA SEQUENCE MXDIILGIRV QDSVILASSK AVTRGISVLK DSDDKTRQLS PHTLMSFAGE DATA SEQUENCE AGDTVQFAEY IQANIQLYSI REDYELSPQA VSSFVRQELA KRSRRPYQVN DATA SEQUENCE VLIGGYKNKP 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 0.000 176.335 176.300 0.058 0.000 1.140 -1 M CA 0.000 55.336 55.300 0.060 0.000 0.988 -1 M CB 0.000 32.565 32.600 -0.059 0.000 1.302 2 I N 1.134 121.596 120.570 -0.181 0.000 2.336 2 I HA 0.344 4.514 4.170 -0.000 0.000 0.292 2 I C -0.474 175.541 176.117 -0.171 0.000 0.991 2 I CA -0.607 60.551 61.300 -0.238 0.000 1.227 2 I CB 1.187 38.885 38.000 -0.503 0.000 1.366 2 I HN 0.151 nan 8.210 nan 0.000 0.466 3 I N 7.984 128.494 120.570 -0.100 0.000 2.503 3 I HA 0.443 4.613 4.170 -0.000 0.000 0.282 3 I C -0.475 175.626 176.117 -0.027 0.000 1.059 3 I CA -0.321 60.949 61.300 -0.050 0.000 1.081 3 I CB 1.323 39.342 38.000 0.031 0.000 1.210 3 I HN 0.416 nan 8.210 nan 0.000 0.450 4 L N 4.744 125.939 121.223 -0.048 0.000 2.354 4 L HA 0.975 5.315 4.340 -0.000 0.000 0.264 4 L C 0.204 177.076 176.870 0.004 0.000 1.008 4 L CA -0.616 54.213 54.840 -0.018 0.000 0.819 4 L CB 2.710 44.744 42.059 -0.043 0.000 1.339 4 L HN 0.649 nan 8.230 nan 0.000 0.420 5 G N 1.626 110.455 108.800 0.048 0.000 2.753 5 G HA2 0.647 4.607 3.960 -0.000 0.000 0.297 5 G HA3 0.647 4.607 3.960 -0.000 0.000 0.297 5 G C -2.254 172.700 174.900 0.090 0.000 1.430 5 G CA -0.310 44.821 45.100 0.051 0.000 1.040 5 G HN 0.388 nan 8.290 nan 0.000 0.530 6 I N 0.711 121.336 120.570 0.091 0.000 2.571 6 I HA 0.632 4.802 4.170 -0.000 0.000 0.289 6 I C -0.277 175.921 176.117 0.135 0.000 1.115 6 I CA -1.392 59.991 61.300 0.139 0.000 1.045 6 I CB 1.961 40.062 38.000 0.167 0.000 1.238 6 I HN 0.542 nan 8.210 nan 0.000 0.424 7 R N 7.794 128.372 120.500 0.131 0.000 2.196 7 R HA 0.653 4.993 4.340 -0.000 0.000 0.340 7 R C -0.497 175.952 176.300 0.248 0.000 1.043 7 R CA -0.501 55.679 56.100 0.133 0.000 0.883 7 R CB 0.700 31.025 30.300 0.042 0.000 1.078 7 R HN 0.665 nan 8.270 nan 0.000 0.462 8 V N 1.894 121.926 119.914 0.197 0.000 3.882 8 V HA 0.136 4.256 4.120 -0.000 0.000 0.271 8 V C 1.303 177.473 176.094 0.126 0.000 1.026 8 V CA -0.123 62.280 62.300 0.172 0.000 0.841 8 V CB 0.636 32.532 31.823 0.122 0.000 1.206 8 V HN 0.911 nan 8.190 nan 0.000 0.404 9 Q N -0.840 119.010 119.800 0.083 0.000 2.137 9 Q HA -0.088 4.252 4.340 -0.000 0.000 0.198 9 Q C 0.703 176.764 176.000 0.102 0.000 0.960 9 Q CA 1.784 57.629 55.803 0.069 0.000 0.847 9 Q CB 0.130 28.892 28.738 0.040 0.000 0.915 9 Q HN 0.906 nan 8.270 nan 0.000 0.448 10 D N 0.136 120.619 120.400 0.137 0.000 2.599 10 D HA 0.155 4.795 4.640 -0.000 0.000 0.249 10 D C -0.647 175.840 176.300 0.313 0.000 1.313 10 D CA 0.243 54.385 54.000 0.237 0.000 0.815 10 D CB 1.055 41.955 40.800 0.167 0.000 1.077 10 D HN 0.172 nan 8.370 nan 0.000 0.492 11 S N -1.663 114.180 115.700 0.238 0.000 2.636 11 S HA 0.564 5.034 4.470 -0.000 0.000 0.266 11 S C -1.370 173.329 174.600 0.164 0.000 1.147 11 S CA -0.738 57.597 58.200 0.226 0.000 0.815 11 S CB 2.015 65.291 63.200 0.127 0.000 1.119 11 S HN -0.183 nan 8.310 nan 0.000 0.470 12 V N 1.301 121.300 119.914 0.142 0.000 2.577 12 V HA 0.566 4.686 4.120 -0.000 0.000 0.303 12 V C -0.961 175.178 176.094 0.075 0.000 1.042 12 V CA -0.558 61.803 62.300 0.102 0.000 0.872 12 V CB 1.443 33.322 31.823 0.093 0.000 0.998 12 V HN 0.849 nan 8.190 nan 0.000 0.423 13 I N 5.672 126.280 120.570 0.063 0.000 2.389 13 I HA 0.495 4.665 4.170 -0.000 0.000 0.288 13 I C -0.740 175.381 176.117 0.007 0.000 0.999 13 I CA -0.445 60.872 61.300 0.029 0.000 1.129 13 I CB 1.621 39.641 38.000 0.034 0.000 1.288 13 I HN 0.317 nan 8.210 nan 0.000 0.444 14 L N 5.865 127.075 121.223 -0.022 0.000 2.317 14 L HA 0.801 5.141 4.340 -0.000 0.000 0.281 14 L C -0.014 176.794 176.870 -0.104 0.000 1.024 14 L CA -0.607 54.209 54.840 -0.039 0.000 0.810 14 L CB 1.870 43.916 42.059 -0.022 0.000 1.240 14 L HN 0.667 nan 8.230 nan 0.000 0.427 15 A N 2.215 124.961 122.820 -0.124 0.000 2.356 15 A HA 0.860 5.180 4.320 -0.000 0.000 0.310 15 A C -0.736 176.751 177.584 -0.162 0.000 1.075 15 A CA -0.425 51.494 52.037 -0.196 0.000 0.746 15 A CB 1.492 20.354 19.000 -0.231 0.000 1.221 15 A HN 0.609 nan 8.150 nan 0.000 0.443 16 S N 0.894 116.493 115.700 -0.168 0.000 2.572 16 S HA 0.555 5.025 4.470 -0.000 0.000 0.274 16 S C -0.136 174.388 174.600 -0.126 0.000 1.150 16 S CA -0.547 57.557 58.200 -0.160 0.000 0.944 16 S CB 1.632 64.726 63.200 -0.177 0.000 1.071 16 S HN 1.298 nan 8.310 nan 0.000 0.479 17 S N 1.964 117.587 115.700 -0.127 0.000 2.560 17 S HA 0.184 4.654 4.470 -0.000 0.000 0.284 17 S C 0.441 175.067 174.600 0.043 0.000 1.327 17 S CA -0.488 57.710 58.200 -0.004 0.000 1.055 17 S CB 0.279 63.466 63.200 -0.022 0.000 0.868 17 S HN 0.710 nan 8.310 nan 0.000 0.506 18 K N 0.920 121.389 120.400 0.115 0.000 2.476 18 K HA 0.245 4.565 4.320 -0.000 0.000 0.196 18 K C 0.409 177.051 176.600 0.069 0.000 1.025 18 K CA 0.176 56.505 56.287 0.070 0.000 1.138 18 K CB 0.069 32.610 32.500 0.068 0.000 0.860 18 K HN 0.709 nan 8.250 nan 0.000 0.515 19 A N 1.033 123.909 122.820 0.094 0.000 2.337 19 A HA 0.551 4.871 4.320 -0.000 0.000 0.329 19 A C -0.616 177.006 177.584 0.063 0.000 1.146 19 A CA -0.562 51.522 52.037 0.078 0.000 0.800 19 A CB 1.366 20.424 19.000 0.097 0.000 1.220 19 A HN -0.006 nan 8.150 nan 0.000 0.472 20 V N 2.466 122.411 119.914 0.052 0.000 2.409 20 V HA 0.496 4.616 4.120 -0.000 0.000 0.290 20 V C -0.308 175.812 176.094 0.043 0.000 1.017 20 V CA -0.283 62.046 62.300 0.048 0.000 0.841 20 V CB 1.647 33.498 31.823 0.047 0.000 1.003 20 V HN 0.979 nan 8.190 nan 0.000 0.426 21 T N 5.501 120.082 114.554 0.044 0.000 2.829 21 T HA 0.675 5.025 4.350 -0.000 0.000 0.280 21 T C -0.489 174.232 174.700 0.034 0.000 0.999 21 T CA -0.851 61.272 62.100 0.038 0.000 0.983 21 T CB 1.581 70.475 68.868 0.043 0.000 0.968 21 T HN 0.390 nan 8.240 nan 0.000 0.446 22 R N 1.888 122.405 120.500 0.028 0.000 2.507 22 R HA 0.609 4.949 4.340 -0.000 0.000 0.298 22 R C 0.812 177.124 176.300 0.021 0.000 1.087 22 R CA -0.150 55.965 56.100 0.025 0.000 0.917 22 R CB 0.943 31.258 30.300 0.024 0.000 1.173 22 R HN 1.044 nan 8.270 nan 0.000 0.472 23 G N 2.942 111.754 108.800 0.021 0.000 2.609 23 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.288 23 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.288 23 G C 0.586 175.496 174.900 0.017 0.000 1.211 23 G CA 0.290 45.400 45.100 0.017 0.000 0.963 23 G HN 0.552 nan 8.290 nan 0.000 0.541 24 I N 1.886 122.465 120.570 0.014 0.000 3.956 24 I HA 0.418 4.588 4.170 -0.000 0.000 0.333 24 I C 0.068 176.192 176.117 0.012 0.000 1.302 24 I CA 0.799 62.107 61.300 0.012 0.000 1.122 24 I CB -0.143 37.862 38.000 0.009 0.000 1.013 24 I HN 0.346 nan 8.210 nan 0.000 0.405 25 S N -0.154 115.555 115.700 0.015 0.000 2.549 25 S HA 0.439 4.909 4.470 -0.000 0.000 0.280 25 S C -0.560 174.051 174.600 0.018 0.000 1.109 25 S CA -0.542 57.666 58.200 0.014 0.000 0.905 25 S CB 2.432 65.639 63.200 0.012 0.000 1.081 25 S HN -0.152 nan 8.310 nan 0.000 0.477 26 V N 3.575 123.499 119.914 0.016 0.000 2.408 26 V HA 0.192 4.312 4.120 -0.000 0.000 0.267 26 V C 0.877 176.982 176.094 0.019 0.000 1.047 26 V CA -0.117 62.196 62.300 0.020 0.000 0.937 26 V CB 0.328 32.161 31.823 0.016 0.000 0.999 26 V HN 0.851 nan 8.190 nan 0.000 0.472 27 L N 3.525 124.762 121.223 0.023 0.000 2.209 27 L HA 0.208 4.548 4.340 -0.000 0.000 0.207 27 L C 1.106 177.990 176.870 0.022 0.000 1.094 27 L CA 1.106 55.959 54.840 0.022 0.000 0.790 27 L CB -0.008 42.066 42.059 0.025 0.000 0.932 27 L HN 0.508 nan 8.230 nan 0.000 0.447 28 K N -0.207 120.208 120.400 0.026 0.000 2.527 28 K HA 0.148 4.468 4.320 -0.000 0.000 0.260 28 K C -1.257 175.360 176.600 0.028 0.000 0.937 28 K CA -0.419 55.884 56.287 0.026 0.000 0.826 28 K CB 1.757 34.275 32.500 0.030 0.000 1.359 28 K HN -0.110 nan 8.250 nan 0.000 0.434 29 D N 0.367 120.782 120.400 0.024 0.000 2.538 29 D HA 0.047 4.687 4.640 -0.000 0.000 0.231 29 D C -0.187 176.130 176.300 0.029 0.000 1.229 29 D CA -0.204 53.811 54.000 0.025 0.000 0.828 29 D CB 0.374 41.182 40.800 0.014 0.000 1.035 29 D HN 0.318 nan 8.370 nan 0.000 0.495 30 S N -1.275 114.442 115.700 0.028 0.000 3.093 30 S HA 0.159 4.629 4.470 -0.000 0.000 0.251 30 S C -0.313 174.301 174.600 0.023 0.000 0.905 30 S CA -0.809 57.406 58.200 0.026 0.000 1.124 30 S CB 0.058 63.272 63.200 0.023 0.000 1.124 30 S HN -0.016 nan 8.310 nan 0.000 0.574 31 D N 2.317 122.731 120.400 0.024 0.000 2.399 31 D HA 0.284 4.924 4.640 -0.000 0.000 0.241 31 D C -0.737 175.559 176.300 -0.007 0.000 1.133 31 D CA 0.639 54.650 54.000 0.019 0.000 0.890 31 D CB 0.739 41.554 40.800 0.025 0.000 1.201 31 D HN 0.162 nan 8.370 nan 0.000 0.432 32 D N 2.448 122.843 120.400 -0.007 0.000 2.472 32 D HA 0.138 4.778 4.640 -0.000 0.000 0.234 32 D C -0.656 175.579 176.300 -0.109 0.000 1.088 32 D CA -0.489 53.486 54.000 -0.043 0.000 0.882 32 D CB 0.462 41.260 40.800 -0.003 0.000 1.037 32 D HN 0.258 nan 8.370 nan 0.000 0.520 33 K N 1.973 122.204 120.400 -0.281 0.000 3.192 33 K HA 0.190 4.510 4.320 -0.000 0.000 0.269 33 K C -0.097 175.872 176.600 -1.051 0.000 1.270 33 K CA 0.047 55.869 56.287 -0.775 0.000 1.249 33 K CB 0.546 32.670 32.500 -0.626 0.000 1.528 33 K HN 0.131 nan 8.250 nan 0.000 0.360 34 T N 0.088 114.381 114.554 -0.434 0.000 2.889 34 T HA 0.417 4.767 4.350 -0.000 0.000 0.315 34 T C -1.594 173.243 174.700 0.229 0.000 1.291 34 T CA -0.894 61.155 62.100 -0.084 0.000 1.028 34 T CB 1.172 69.988 68.868 -0.087 0.000 1.235 34 T HN 0.098 nan 8.240 nan 0.000 0.491 35 R N 2.327 122.990 120.500 0.271 0.000 2.621 35 R HA 0.312 4.652 4.340 -0.000 0.000 0.284 35 R C -0.888 175.472 176.300 0.099 0.000 0.998 35 R CA -0.760 55.447 56.100 0.178 0.000 0.895 35 R CB 1.972 32.367 30.300 0.159 0.000 1.195 35 R HN 0.686 nan 8.270 nan 0.000 0.450 36 Q N 3.843 123.675 119.800 0.054 0.000 2.323 36 Q HA 0.172 4.512 4.340 -0.000 0.000 0.257 36 Q C 0.510 176.518 176.000 0.014 0.000 1.022 36 Q CA -0.063 55.757 55.803 0.027 0.000 0.919 36 Q CB 0.756 29.498 28.738 0.007 0.000 1.220 36 Q HN 0.623 nan 8.270 nan 0.000 0.427 37 L N 2.258 123.488 121.223 0.012 0.000 2.109 37 L HA -0.007 4.333 4.340 -0.000 0.000 0.207 37 L C 0.802 177.657 176.870 -0.025 0.000 1.086 37 L CA 0.671 55.502 54.840 -0.015 0.000 0.760 37 L CB -0.208 41.843 42.059 -0.014 0.000 0.910 37 L HN 0.666 nan 8.230 nan 0.000 0.437 38 S N -3.635 112.060 115.700 -0.009 0.000 2.587 38 S HA 0.328 4.798 4.470 -0.000 0.000 0.269 38 S C -2.404 172.199 174.600 0.005 0.000 1.154 38 S CA -1.088 57.110 58.200 -0.003 0.000 0.824 38 S CB 1.392 64.585 63.200 -0.012 0.000 1.118 38 S HN -0.253 nan 8.310 nan 0.000 0.462 39 P HA -0.153 nan 4.420 nan 0.000 0.220 39 P C 0.193 177.320 177.300 -0.289 0.000 1.142 39 P CA 1.727 64.765 63.100 -0.103 0.000 0.801 39 P CB -0.359 31.307 31.700 -0.057 0.000 0.764 40 H N -2.787 116.293 119.070 0.017 0.000 2.767 40 H HA 0.319 4.875 4.556 -0.000 0.000 0.260 40 H C -0.368 174.995 175.328 0.058 0.000 1.172 40 H CA 0.002 56.082 56.048 0.054 0.000 1.048 40 H CB 0.513 30.325 29.762 0.083 0.000 1.697 40 H HN -0.107 nan 8.280 nan 0.000 0.606 41 T N 1.409 116.020 114.554 0.095 0.000 3.011 41 T HA 0.374 4.724 4.350 -0.000 0.000 0.303 41 T C -1.377 173.356 174.700 0.055 0.000 0.997 41 T CA -0.528 61.620 62.100 0.080 0.000 1.007 41 T CB 1.711 70.611 68.868 0.054 0.000 1.017 41 T HN 0.004 nan 8.240 nan 0.000 0.443 42 L N 3.678 124.942 121.223 0.068 0.000 2.362 42 L HA 0.836 5.176 4.340 -0.000 0.000 0.271 42 L C -0.928 175.995 176.870 0.089 0.000 1.002 42 L CA -0.767 54.111 54.840 0.064 0.000 0.818 42 L CB 1.846 43.933 42.059 0.047 0.000 1.298 42 L HN 0.760 nan 8.230 nan 0.000 0.420 43 M N 3.294 122.960 119.600 0.110 0.000 2.395 43 M HA 0.637 5.117 4.480 -0.000 0.000 0.307 43 M C -1.031 175.376 176.300 0.178 0.000 1.091 43 M CA -0.336 55.057 55.300 0.155 0.000 0.919 43 M CB 1.947 34.653 32.600 0.178 0.000 1.662 43 M HN 0.768 nan 8.290 nan 0.000 0.440 44 S N 3.679 119.464 115.700 0.141 0.000 2.537 44 S HA 0.886 5.356 4.470 -0.000 0.000 0.301 44 S C -0.916 173.754 174.600 0.117 0.000 1.092 44 S CA -0.686 57.517 58.200 0.005 0.000 1.048 44 S CB 1.224 64.401 63.200 -0.039 0.000 1.053 44 S HN 0.621 nan 8.310 nan 0.000 0.501 45 F N -1.193 118.780 119.950 0.037 0.000 2.613 45 F HA 0.981 5.508 4.527 -0.000 0.000 0.310 45 F C -0.609 175.180 175.800 -0.017 0.000 1.085 45 F CA -1.218 56.791 58.000 0.014 0.000 0.945 45 F CB 1.262 40.292 39.000 0.050 0.000 1.298 45 F HN 0.943 nan 8.300 nan 0.000 0.455 46 A N 1.062 123.967 122.820 0.141 0.000 2.589 46 A HA 0.967 5.287 4.320 -0.000 0.000 0.296 46 A C -0.394 177.188 177.584 -0.003 0.000 1.062 46 A CA -0.134 51.937 52.037 0.057 0.000 0.686 46 A CB 1.211 20.195 19.000 -0.026 0.000 1.282 46 A HN 2.325 nan 8.150 nan 0.000 0.404 47 G N 0.015 108.812 108.800 -0.005 0.000 2.491 47 G HA2 0.458 4.418 3.960 -0.000 0.000 0.183 47 G HA3 0.458 4.418 3.960 -0.000 0.000 0.183 47 G C -0.849 174.030 174.900 -0.035 0.000 1.221 47 G CA 0.044 45.103 45.100 -0.067 0.000 0.996 47 G HN 1.158 nan 8.290 nan 0.000 0.474 48 E N 1.165 121.335 120.200 -0.049 0.000 2.414 48 E HA 0.533 4.883 4.350 -0.000 0.000 0.263 48 E C 1.542 178.152 176.600 0.017 0.000 1.000 48 E CA 1.185 57.573 56.400 -0.021 0.000 0.914 48 E CB 1.040 30.723 29.700 -0.028 0.000 0.948 48 E HN 1.325 nan 8.360 nan 0.000 0.444 49 A N 4.282 127.115 122.820 0.022 0.000 1.887 49 A HA -0.329 3.991 4.320 -0.000 0.000 0.225 49 A C 1.935 179.547 177.584 0.047 0.000 1.464 49 A CA 2.867 54.926 52.037 0.037 0.000 0.717 49 A CB -1.698 17.319 19.000 0.029 0.000 0.848 49 A HN 0.792 nan 8.150 nan 0.000 0.477 50 G N -1.681 107.145 108.800 0.043 0.000 2.408 50 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.213 50 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.213 50 G C 1.007 175.942 174.900 0.058 0.000 1.177 50 G CA 1.124 46.253 45.100 0.048 0.000 0.802 50 G HN 0.474 nan 8.290 nan 0.000 0.533 51 D N 0.542 120.992 120.400 0.084 0.000 2.220 51 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 51 D C 2.406 178.720 176.300 0.024 0.000 1.001 51 D CA 1.409 55.494 54.000 0.141 0.000 0.875 51 D CB -0.617 40.285 40.800 0.170 0.000 0.921 51 D HN 0.216 nan 8.370 nan 0.000 0.454 52 T N 0.012 114.570 114.554 0.007 0.000 2.529 52 T HA -0.148 4.202 4.350 -0.000 0.000 0.261 52 T C 2.128 176.651 174.700 -0.294 0.000 1.110 52 T CA 1.609 63.693 62.100 -0.027 0.000 1.192 52 T CB -0.470 68.488 68.868 0.150 0.000 0.864 52 T HN -0.048 nan 8.240 nan 0.000 0.407 53 V N 1.715 121.505 119.914 -0.207 0.000 2.407 53 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 53 V C 2.822 178.777 176.094 -0.232 0.000 1.055 53 V CA 1.526 63.642 62.300 -0.307 0.000 1.049 53 V CB -0.599 31.185 31.823 -0.065 0.000 0.662 53 V HN 0.463 nan 8.190 nan 0.000 0.455 54 Q N -0.951 118.787 119.800 -0.102 0.000 2.096 54 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 54 Q C 2.148 178.077 176.000 -0.118 0.000 0.982 54 Q CA 2.207 57.983 55.803 -0.045 0.000 0.850 54 Q CB -0.443 28.335 28.738 0.068 0.000 0.901 54 Q HN 0.714 nan 8.270 nan 0.000 0.422 55 F N 0.843 120.524 119.950 -0.449 0.000 2.163 55 F HA -0.110 4.417 4.527 -0.000 0.000 0.297 55 F C 2.167 177.753 175.800 -0.356 0.000 1.094 55 F CA 1.124 58.733 58.000 -0.652 0.000 1.290 55 F CB -0.150 38.335 39.000 -0.858 0.000 1.017 55 F HN 0.038 nan 8.300 nan 0.000 0.483 56 A N 0.577 123.184 122.820 -0.355 0.000 1.851 56 A HA -0.259 4.061 4.320 -0.000 0.000 0.216 56 A C 2.096 179.498 177.584 -0.303 0.000 1.195 56 A CA 2.124 53.893 52.037 -0.448 0.000 0.622 56 A CB -1.143 17.326 19.000 -0.886 0.000 0.831 56 A HN 0.550 nan 8.150 nan 0.000 0.444 57 E N -1.815 118.254 120.200 -0.218 0.000 2.118 57 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 57 E C 1.871 178.430 176.600 -0.068 0.000 0.992 57 E CA 1.494 57.831 56.400 -0.106 0.000 0.804 57 E CB -0.328 29.339 29.700 -0.056 0.000 0.741 57 E HN 0.784 nan 8.360 nan 0.000 0.458 58 Y N 1.529 121.695 120.300 -0.223 0.000 2.114 58 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 58 Y C 2.028 177.807 175.900 -0.201 0.000 1.143 58 Y CA 1.332 59.322 58.100 -0.184 0.000 1.135 58 Y CB -0.196 38.143 38.460 -0.201 0.000 0.980 58 Y HN -0.049 nan 8.280 nan 0.000 0.499 59 I N 0.945 121.264 120.570 -0.419 0.000 2.264 59 I HA -0.337 3.833 4.170 -0.000 0.000 0.248 59 I C 2.466 178.447 176.117 -0.227 0.000 1.111 59 I CA 1.772 62.832 61.300 -0.401 0.000 1.382 59 I CB -1.456 36.261 38.000 -0.473 0.000 1.060 59 I HN 0.471 nan 8.210 nan 0.000 0.418 60 Q N 0.848 120.537 119.800 -0.184 0.000 2.002 60 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 60 Q C 2.390 178.322 176.000 -0.113 0.000 0.988 60 Q CA 2.479 58.215 55.803 -0.112 0.000 0.843 60 Q CB -0.081 28.613 28.738 -0.072 0.000 0.908 60 Q HN 0.461 nan 8.270 nan 0.000 0.420 61 A N 0.962 123.714 122.820 -0.113 0.000 1.884 61 A HA -0.331 3.989 4.320 -0.000 0.000 0.219 61 A C 1.784 179.294 177.584 -0.124 0.000 1.197 61 A CA 2.275 54.257 52.037 -0.093 0.000 0.637 61 A CB -1.232 17.731 19.000 -0.062 0.000 0.827 61 A HN 0.600 nan 8.150 nan 0.000 0.450 62 N N -0.322 118.252 118.700 -0.210 0.000 2.149 62 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 62 N C 1.459 176.845 175.510 -0.206 0.000 1.019 62 N CA 1.615 54.544 53.050 -0.202 0.000 0.857 62 N CB -0.195 38.164 38.487 -0.212 0.000 0.997 62 N HN 0.450 nan 8.380 nan 0.000 0.426 63 I N 0.818 121.263 120.570 -0.208 0.000 2.406 63 I HA -0.140 4.030 4.170 -0.000 0.000 0.249 63 I C 1.949 178.004 176.117 -0.103 0.000 1.122 63 I CA 1.080 62.250 61.300 -0.218 0.000 1.431 63 I CB -0.988 36.896 38.000 -0.194 0.000 1.087 63 I HN 0.295 nan 8.210 nan 0.000 0.424 64 Q N 0.244 120.001 119.800 -0.072 0.000 2.050 64 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 64 Q C 2.313 178.311 176.000 -0.004 0.000 0.980 64 Q CA 1.332 57.118 55.803 -0.029 0.000 0.840 64 Q CB -0.239 28.482 28.738 -0.028 0.000 0.898 64 Q HN 0.307 nan 8.270 nan 0.000 0.424 65 L N -0.034 121.179 121.223 -0.017 0.000 1.990 65 L HA -0.258 4.082 4.340 -0.000 0.000 0.213 65 L C 2.211 179.099 176.870 0.031 0.000 1.072 65 L CA 1.891 56.727 54.840 -0.006 0.000 0.755 65 L CB -0.736 41.309 42.059 -0.023 0.000 0.889 65 L HN 0.244 nan 8.230 nan 0.000 0.432 66 Y N -0.587 119.640 120.300 -0.121 0.000 2.165 66 Y HA -0.319 4.231 4.550 -0.000 0.000 0.286 66 Y C 2.616 178.477 175.900 -0.065 0.000 1.155 66 Y CA 1.796 59.829 58.100 -0.113 0.000 1.164 66 Y CB -0.117 38.231 38.460 -0.186 0.000 0.978 66 Y HN 0.290 nan 8.280 nan 0.000 0.513 67 S N 0.664 116.507 115.700 0.237 0.000 2.365 67 S HA -0.248 4.222 4.470 -0.000 0.000 0.225 67 S C 1.925 176.592 174.600 0.113 0.000 1.039 67 S CA 1.769 60.073 58.200 0.174 0.000 1.033 67 S CB -0.458 62.786 63.200 0.073 0.000 0.887 67 S HN 0.481 nan 8.310 nan 0.000 0.447 68 I N 0.774 121.377 120.570 0.055 0.000 2.233 68 I HA -0.136 4.034 4.170 -0.000 0.000 0.243 68 I C 2.760 178.870 176.117 -0.011 0.000 1.093 68 I CA 0.948 62.261 61.300 0.022 0.000 1.380 68 I CB -0.307 37.698 38.000 0.008 0.000 1.067 68 I HN 0.232 nan 8.210 nan 0.000 0.413 69 R N 0.835 121.305 120.500 -0.051 0.000 2.139 69 R HA -0.228 4.112 4.340 -0.000 0.000 0.243 69 R C 1.288 177.514 176.300 -0.123 0.000 1.145 69 R CA 1.720 57.756 56.100 -0.107 0.000 0.976 69 R CB 0.089 30.282 30.300 -0.178 0.000 0.866 69 R HN 0.261 nan 8.270 nan 0.000 0.449 70 E N -0.536 119.600 120.200 -0.107 0.000 2.562 70 E HA 0.015 4.365 4.350 -0.000 0.000 0.214 70 E C -0.739 175.888 176.600 0.045 0.000 0.979 70 E CA 0.155 56.518 56.400 -0.062 0.000 1.002 70 E CB 0.583 30.223 29.700 -0.100 0.000 1.048 70 E HN 0.245 nan 8.360 nan 0.000 0.488 71 D N 0.057 120.498 120.400 0.068 0.000 2.686 71 D HA -0.278 4.362 4.640 -0.000 0.000 0.235 71 D C -1.260 175.159 176.300 0.199 0.000 1.160 71 D CA 0.701 54.758 54.000 0.094 0.000 0.645 71 D CB -0.655 40.171 40.800 0.043 0.000 1.039 71 D HN 0.171 nan 8.370 nan 0.000 0.423 72 Y N -0.197 120.143 120.300 0.067 0.000 2.597 72 Y HA 0.475 5.025 4.550 -0.000 0.000 0.340 72 Y C -1.203 174.748 175.900 0.085 0.000 1.097 72 Y CA -1.498 56.647 58.100 0.076 0.000 1.037 72 Y CB 1.565 40.083 38.460 0.098 0.000 1.305 72 Y HN 0.031 nan 8.280 nan 0.000 0.463 73 E N 4.264 124.329 120.200 -0.225 0.000 2.145 73 E HA 0.429 4.779 4.350 -0.000 0.000 0.270 73 E C -1.207 175.107 176.600 -0.477 0.000 0.906 73 E CA -0.561 55.688 56.400 -0.253 0.000 0.761 73 E CB 0.915 30.521 29.700 -0.156 0.000 1.116 73 E HN 0.717 nan 8.360 nan 0.000 0.408 74 L N 3.210 124.200 121.223 -0.387 0.000 2.483 74 L HA 0.030 4.370 4.340 -0.000 0.000 0.276 74 L C 0.792 177.478 176.870 -0.306 0.000 1.213 74 L CA 0.040 54.629 54.840 -0.417 0.000 0.843 74 L CB 0.645 42.383 42.059 -0.535 0.000 1.107 74 L HN 0.655 nan 8.230 nan 0.000 0.487 75 S N 2.193 117.744 115.700 -0.249 0.000 2.584 75 S HA 0.139 4.609 4.470 -0.000 0.000 0.270 75 S C -1.880 172.649 174.600 -0.118 0.000 1.346 75 S CA -1.072 57.030 58.200 -0.165 0.000 1.018 75 S CB 0.907 64.038 63.200 -0.114 0.000 0.899 75 S HN 0.418 nan 8.310 nan 0.000 0.542 76 P HA -0.150 nan 4.420 nan 0.000 0.215 76 P C 1.902 179.166 177.300 -0.061 0.000 1.157 76 P CA 0.961 64.069 63.100 0.014 0.000 0.868 76 P CB -0.024 31.750 31.700 0.124 0.000 0.788 77 Q N -0.162 119.618 119.800 -0.032 0.000 2.152 77 Q HA -0.224 4.116 4.340 -0.000 0.000 0.206 77 Q C 1.945 177.812 176.000 -0.223 0.000 0.985 77 Q CA 2.354 58.049 55.803 -0.181 0.000 0.863 77 Q CB -0.858 27.878 28.738 -0.004 0.000 0.904 77 Q HN 0.117 nan 8.270 nan 0.000 0.422 78 A N -0.245 122.485 122.820 -0.150 0.000 1.855 78 A HA -0.113 4.206 4.320 -0.000 0.000 0.215 78 A C 2.386 179.889 177.584 -0.136 0.000 1.191 78 A CA 1.610 53.561 52.037 -0.143 0.000 0.613 78 A CB -0.891 18.003 19.000 -0.177 0.000 0.829 78 A HN 0.239 nan 8.150 nan 0.000 0.442 79 V N 1.236 121.056 119.914 -0.157 0.000 2.317 79 V HA -0.310 3.810 4.120 -0.000 0.000 0.251 79 V C 3.067 179.146 176.094 -0.024 0.000 1.065 79 V CA 2.642 64.885 62.300 -0.095 0.000 1.049 79 V CB -1.163 30.606 31.823 -0.090 0.000 0.651 79 V HN 0.847 nan 8.190 nan 0.000 0.450 80 S N -0.034 115.564 115.700 -0.170 0.000 2.355 80 S HA -0.204 4.266 4.470 -0.000 0.000 0.222 80 S C 2.048 176.564 174.600 -0.140 0.000 1.031 80 S CA 1.742 59.806 58.200 -0.227 0.000 0.993 80 S CB -0.681 62.114 63.200 -0.674 0.000 0.859 80 S HN 0.532 nan 8.310 nan 0.000 0.453 81 S N 1.237 116.848 115.700 -0.149 0.000 2.400 81 S HA -0.024 4.446 4.470 -0.000 0.000 0.232 81 S C 1.327 175.942 174.600 0.025 0.000 1.025 81 S CA 1.390 59.552 58.200 -0.062 0.000 0.993 81 S CB -0.702 62.469 63.200 -0.048 0.000 0.808 81 S HN 0.634 nan 8.310 nan 0.000 0.478 82 F N 2.225 122.117 119.950 -0.098 0.000 2.084 82 F HA -0.137 4.390 4.527 -0.000 0.000 0.296 82 F C 2.183 177.968 175.800 -0.025 0.000 1.111 82 F CA 1.132 59.092 58.000 -0.067 0.000 1.224 82 F CB -0.349 38.586 39.000 -0.109 0.000 0.991 82 F HN -0.049 nan 8.300 nan 0.000 0.471 83 V N 1.474 121.358 119.914 -0.050 0.000 2.332 83 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 83 V C 2.561 178.647 176.094 -0.013 0.000 1.055 83 V CA 2.312 64.574 62.300 -0.063 0.000 1.038 83 V CB -0.893 30.979 31.823 0.081 0.000 0.651 83 V HN 0.364 nan 8.190 nan 0.000 0.450 84 R N -0.094 120.396 120.500 -0.017 0.000 2.094 84 R HA -0.279 4.061 4.340 -0.000 0.000 0.239 84 R C 2.471 178.754 176.300 -0.030 0.000 1.137 84 R CA 2.452 58.547 56.100 -0.008 0.000 0.943 84 R CB -0.416 29.872 30.300 -0.018 0.000 0.850 84 R HN 0.621 nan 8.270 nan 0.000 0.433 85 Q N -0.194 119.567 119.800 -0.065 0.000 2.135 85 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 85 Q C 1.731 177.689 176.000 -0.071 0.000 0.981 85 Q CA 1.612 57.376 55.803 -0.065 0.000 0.856 85 Q CB 0.103 28.804 28.738 -0.062 0.000 0.902 85 Q HN 0.330 nan 8.270 nan 0.000 0.425 86 E N 0.400 120.518 120.200 -0.136 0.000 2.077 86 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 86 E C 2.056 178.734 176.600 0.130 0.000 0.989 86 E CA 0.850 57.242 56.400 -0.014 0.000 0.800 86 E CB -0.189 29.489 29.700 -0.037 0.000 0.746 86 E HN 0.434 nan 8.360 nan 0.000 0.452 87 L N 0.192 121.479 121.223 0.106 0.000 2.005 87 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 87 L C 2.477 179.346 176.870 -0.002 0.000 1.072 87 L CA 1.179 56.047 54.840 0.047 0.000 0.744 87 L CB -0.527 41.524 42.059 -0.014 0.000 0.895 87 L HN 0.047 nan 8.230 nan 0.000 0.433 88 A N -0.409 122.399 122.820 -0.020 0.000 2.076 88 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 88 A C 1.283 178.850 177.584 -0.028 0.000 1.160 88 A CA 1.104 53.118 52.037 -0.038 0.000 0.653 88 A CB -0.445 18.534 19.000 -0.034 0.000 0.801 88 A HN 0.269 nan 8.150 nan 0.000 0.455 89 K N 0.419 120.816 120.400 -0.006 0.000 2.111 89 K HA 0.256 4.576 4.320 -0.000 0.000 0.249 89 K C -0.210 176.386 176.600 -0.007 0.000 1.157 89 K CA -0.284 56.001 56.287 -0.002 0.000 1.048 89 K CB -0.008 32.501 32.500 0.014 0.000 1.498 89 K HN 0.396 nan 8.250 nan 0.000 0.344 90 R N -0.674 119.795 120.500 -0.052 0.000 3.946 90 R HA -0.197 4.143 4.340 -0.000 0.000 0.329 90 R C 0.447 176.721 176.300 -0.043 0.000 1.209 90 R CA 0.954 57.029 56.100 -0.043 0.000 0.909 90 R CB -2.401 27.877 30.300 -0.037 0.000 1.355 90 R HN 0.690 nan 8.270 nan 0.000 0.539 91 S N -0.501 115.166 115.700 -0.055 0.000 2.666 91 S HA 0.321 4.791 4.470 -0.000 0.000 0.279 91 S C 1.184 175.745 174.600 -0.066 0.000 1.149 91 S CA -0.432 57.728 58.200 -0.067 0.000 1.020 91 S CB 1.922 65.062 63.200 -0.100 0.000 1.127 91 S HN 0.374 nan 8.310 nan 0.000 0.537 92 R N 0.256 120.712 120.500 -0.074 0.000 2.075 92 R HA 0.090 4.430 4.340 -0.000 0.000 0.232 92 R C 0.805 177.062 176.300 -0.071 0.000 1.126 92 R CA 0.987 57.049 56.100 -0.064 0.000 0.963 92 R CB -0.011 30.251 30.300 -0.063 0.000 0.858 92 R HN 0.693 nan 8.270 nan 0.000 0.435 93 R N 1.023 121.458 120.500 -0.107 0.000 2.607 93 R HA 0.325 4.665 4.340 -0.000 0.000 0.278 93 R C -2.595 173.606 176.300 -0.165 0.000 1.637 93 R CA -1.934 54.099 56.100 -0.112 0.000 1.325 93 R CB 1.536 31.768 30.300 -0.114 0.000 1.211 93 R HN 0.086 nan 8.270 nan 0.000 0.565 94 P HA -0.111 nan 4.420 nan 0.000 0.265 94 P C -1.011 176.253 177.300 -0.060 0.000 1.187 94 P CA 0.230 63.283 63.100 -0.080 0.000 0.766 94 P CB 0.342 32.051 31.700 0.016 0.000 0.820 95 Y N 1.544 121.813 120.300 -0.051 0.000 2.465 95 Y HA 0.079 4.629 4.550 -0.000 0.000 0.331 95 Y C 1.239 177.086 175.900 -0.087 0.000 1.102 95 Y CA 0.594 58.627 58.100 -0.111 0.000 1.358 95 Y CB 0.230 38.544 38.460 -0.243 0.000 1.213 95 Y HN 0.312 nan 8.280 nan 0.000 0.525 96 Q N 3.448 123.297 119.800 0.082 0.000 2.771 96 Q HA 0.435 4.775 4.340 -0.000 0.000 0.239 96 Q C -1.223 174.709 176.000 -0.114 0.000 1.231 96 Q CA -0.326 55.457 55.803 -0.034 0.000 1.056 96 Q CB 0.593 29.256 28.738 -0.125 0.000 1.284 96 Q HN 0.364 nan 8.270 nan 0.000 0.558 97 V N 1.304 121.136 119.914 -0.137 0.000 2.876 97 V HA 0.455 4.575 4.120 -0.000 0.000 0.312 97 V C -0.463 175.504 176.094 -0.212 0.000 1.085 97 V CA -1.052 61.123 62.300 -0.209 0.000 0.945 97 V CB 2.425 34.028 31.823 -0.367 0.000 1.017 97 V HN 0.545 nan 8.190 nan 0.000 0.428 98 N N 1.833 120.399 118.700 -0.224 0.000 2.284 98 N HA 0.780 5.520 4.740 -0.000 0.000 0.300 98 N C -0.995 174.339 175.510 -0.292 0.000 1.047 98 N CA -0.270 52.522 53.050 -0.431 0.000 0.821 98 N CB 2.690 40.678 38.487 -0.832 0.000 1.337 98 N HN 0.671 nan 8.380 nan 0.000 0.482 99 V N -0.791 119.030 119.914 -0.155 0.000 3.078 99 V HA 0.678 4.798 4.120 -0.000 0.000 0.311 99 V C -0.926 175.331 176.094 0.271 0.000 1.138 99 V CA -0.891 61.483 62.300 0.124 0.000 1.007 99 V CB 2.316 34.274 31.823 0.225 0.000 1.045 99 V HN 0.427 nan 8.190 nan 0.000 0.432 100 L N 3.235 124.606 121.223 0.247 0.000 2.362 100 L HA 0.654 4.994 4.340 -0.000 0.000 0.275 100 L C -1.006 175.976 176.870 0.186 0.000 0.998 100 L CA -0.528 54.445 54.840 0.222 0.000 0.820 100 L CB 2.118 44.279 42.059 0.171 0.000 1.270 100 L HN 0.615 nan 8.230 nan 0.000 0.415 101 I N 2.176 122.866 120.570 0.200 0.000 2.410 101 I HA 0.434 4.604 4.170 -0.000 0.000 0.286 101 I C 0.220 176.450 176.117 0.188 0.000 1.009 101 I CA -0.313 61.101 61.300 0.190 0.000 1.111 101 I CB 1.964 40.080 38.000 0.194 0.000 1.262 101 I HN 0.621 nan 8.210 nan 0.000 0.443 102 G N 4.222 113.103 108.800 0.135 0.000 2.533 102 G HA2 0.680 4.640 3.960 -0.000 0.000 0.310 102 G HA3 0.680 4.640 3.960 -0.000 0.000 0.310 102 G C -0.526 174.447 174.900 0.122 0.000 1.266 102 G CA -0.525 44.642 45.100 0.111 0.000 0.967 102 G HN 0.754 nan 8.290 nan 0.000 0.493 103 G N 0.428 109.309 108.800 0.137 0.000 2.612 103 G HA2 0.535 4.495 3.960 -0.000 0.000 0.298 103 G HA3 0.535 4.495 3.960 -0.000 0.000 0.298 103 G C -1.841 173.154 174.900 0.159 0.000 1.336 103 G CA -0.781 44.411 45.100 0.154 0.000 0.953 103 G HN 0.508 nan 8.290 nan 0.000 0.482 104 Y N 0.653 121.017 120.300 0.107 0.000 2.352 104 Y HA 0.395 4.945 4.550 -0.000 0.000 0.326 104 Y C 1.581 177.503 175.900 0.036 0.000 1.166 104 Y CA 0.234 58.389 58.100 0.092 0.000 1.182 104 Y CB 1.422 39.979 38.460 0.161 0.000 1.216 104 Y HN 0.808 nan 8.280 nan 0.000 0.474 105 K N 1.523 121.885 120.400 -0.064 0.000 3.548 105 K HA -0.482 3.838 4.320 -0.000 0.000 0.303 105 K C -0.060 176.490 176.600 -0.084 0.000 1.234 105 K CA 1.415 57.662 56.287 -0.067 0.000 1.024 105 K CB -0.893 31.558 32.500 -0.082 0.000 1.306 105 K HN 0.924 nan 8.250 nan 0.000 0.423 106 N N 0.745 119.379 118.700 -0.109 0.000 2.714 106 N HA -0.163 4.577 4.740 -0.000 0.000 0.253 106 N C -1.167 174.207 175.510 -0.226 0.000 1.024 106 N CA 1.518 54.520 53.050 -0.079 0.000 0.726 106 N CB -0.368 38.154 38.487 0.057 0.000 0.908 106 N HN 0.387 nan 8.380 nan 0.000 0.542 107 K N 0.067 120.152 120.400 -0.525 0.000 2.525 107 K HA 0.381 4.701 4.320 -0.000 0.000 0.254 107 K C -2.659 173.567 176.600 -0.623 0.000 0.934 107 K CA -1.286 54.737 56.287 -0.440 0.000 0.802 107 K CB 3.084 35.460 32.500 -0.206 0.000 1.295 107 K HN -0.102 nan 8.250 nan 0.000 0.433 108 P HA 0.210 nan 4.420 nan 0.000 0.278 108 P C -1.180 176.049 177.300 -0.118 0.000 1.238 108 P CA -0.227 62.768 63.100 -0.175 0.000 0.794 108 P CB 1.266 33.014 31.700 0.079 0.000 0.955 109 E N 0.661 120.814 120.200 -0.077 0.000 2.393 109 E HA 0.627 4.977 4.350 -0.000 0.000 0.273 109 E C -1.337 175.188 176.600 -0.124 0.000 0.918 109 E CA -0.932 55.382 56.400 -0.144 0.000 0.773 109 E CB 2.173 31.802 29.700 -0.120 0.000 1.275 109 E HN 0.240 nan 8.360 nan 0.000 0.451 110 L N 2.048 123.092 121.223 -0.299 0.000 2.470 110 L HA 0.462 4.802 4.340 -0.000 0.000 0.268 110 L C -2.139 174.503 176.870 -0.379 0.000 0.964 110 L CA -0.321 54.405 54.840 -0.190 0.000 0.839 110 L CB 1.096 43.089 42.059 -0.110 0.000 1.276 110 L HN 0.487 nan 8.230 nan 0.000 0.403 111 Y N 2.806 123.109 120.300 0.005 0.000 2.409 111 Y HA 0.604 5.154 4.550 -0.000 0.000 0.343 111 Y C -0.280 175.642 175.900 0.036 0.000 0.973 111 Y CA -0.419 57.685 58.100 0.006 0.000 1.064 111 Y CB 2.094 40.566 38.460 0.021 0.000 1.207 111 Y HN 0.547 nan 8.280 nan 0.000 0.452 112 Q N 3.693 123.593 119.800 0.166 0.000 2.322 112 Q HA 0.710 5.050 4.340 -0.000 0.000 0.265 112 Q C -1.688 174.434 176.000 0.202 0.000 0.985 112 Q CA -0.504 55.386 55.803 0.145 0.000 0.849 112 Q CB 1.100 29.817 28.738 -0.036 0.000 1.274 112 Q HN 0.727 nan 8.270 nan 0.000 0.449 113 I N 3.450 124.203 120.570 0.306 0.000 2.499 113 I HA 0.293 4.463 4.170 -0.000 0.000 0.288 113 I C -0.734 175.523 176.117 0.233 0.000 1.048 113 I CA -1.020 60.410 61.300 0.217 0.000 1.062 113 I CB 1.863 39.952 38.000 0.148 0.000 1.238 113 I HN 0.667 nan 8.210 nan 0.000 0.426 114 D N 4.133 124.648 120.400 0.193 0.000 2.437 114 D HA 0.092 4.732 4.640 -0.000 0.000 0.259 114 D C 0.870 177.214 176.300 0.073 0.000 1.118 114 D CA -0.566 53.532 54.000 0.164 0.000 1.017 114 D CB 0.467 41.416 40.800 0.249 0.000 1.120 114 D HN 0.666 nan 8.370 nan 0.000 0.541 115 Y N -1.271 118.964 120.300 -0.108 0.000 2.556 115 Y HA 0.002 4.552 4.550 -0.000 0.000 0.290 115 Y C 1.082 176.935 175.900 -0.078 0.000 1.149 115 Y CA 0.677 58.699 58.100 -0.131 0.000 1.329 115 Y CB -0.390 37.994 38.460 -0.127 0.000 0.975 115 Y HN 0.200 nan 8.280 nan 0.000 0.561 116 L N 0.966 121.904 121.223 -0.474 0.000 2.592 116 L HA 0.363 4.703 4.340 -0.000 0.000 0.227 116 L C 1.382 178.141 176.870 -0.186 0.000 1.127 116 L CA 0.404 54.987 54.840 -0.428 0.000 0.884 116 L CB -0.185 41.623 42.059 -0.419 0.000 1.065 116 L HN 0.523 nan 8.230 nan 0.000 0.457 117 G N 1.091 109.826 108.800 -0.109 0.000 2.248 117 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.263 117 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.263 117 G C 0.028 174.910 174.900 -0.030 0.000 1.082 117 G CA 0.114 45.185 45.100 -0.049 0.000 0.863 117 G HN 0.241 nan 8.290 nan 0.000 0.495 118 T N 0.423 114.970 114.554 -0.012 0.000 2.743 118 T HA 0.569 4.919 4.350 -0.000 0.000 0.292 118 T C 0.111 174.837 174.700 0.043 0.000 0.972 118 T CA -0.278 61.826 62.100 0.007 0.000 0.967 118 T CB 2.068 70.942 68.868 0.009 0.000 0.926 118 T HN 0.472 nan 8.240 nan 0.000 0.459 119 K N 2.479 122.902 120.400 0.038 0.000 2.259 119 K HA 0.800 5.120 4.320 -0.000 0.000 0.252 119 K C -1.598 175.042 176.600 0.067 0.000 0.936 119 K CA -0.805 55.523 56.287 0.069 0.000 0.810 119 K CB 1.969 34.503 32.500 0.058 0.000 1.143 119 K HN 0.404 nan 8.250 nan 0.000 0.427 120 V N 2.120 122.091 119.914 0.095 0.000 3.077 120 V HA 0.249 4.369 4.120 -0.000 0.000 0.299 120 V C -1.565 174.556 176.094 0.045 0.000 1.276 120 V CA -0.756 61.572 62.300 0.047 0.000 0.993 120 V CB 2.130 33.933 31.823 -0.033 0.000 1.076 120 V HN 0.882 nan 8.190 nan 0.000 0.434 121 E N 4.607 124.782 120.200 -0.042 0.000 2.197 121 E HA 0.670 5.020 4.350 -0.000 0.000 0.281 121 E C -1.746 174.689 176.600 -0.276 0.000 0.995 121 E CA -0.288 55.952 56.400 -0.267 0.000 0.808 121 E CB 1.501 31.012 29.700 -0.316 0.000 1.093 121 E HN 0.607 nan 8.360 nan 0.000 0.394 122 L N 4.075 125.099 121.223 -0.331 0.000 2.469 122 L HA 0.341 4.680 4.340 -0.000 0.000 0.256 122 L C -2.090 174.551 176.870 -0.382 0.000 1.006 122 L CA -1.980 52.639 54.840 -0.369 0.000 0.832 122 L CB 2.175 43.989 42.059 -0.407 0.000 1.421 122 L HN 0.298 nan 8.230 nan 0.000 0.410 123 P HA -0.070 nan 4.420 nan 0.000 0.217 123 P C -1.304 175.739 177.300 -0.427 0.000 1.151 123 P CA 1.309 64.112 63.100 -0.495 0.000 0.828 123 P CB 0.146 31.357 31.700 -0.816 0.000 0.788 124 Y N -4.637 115.459 120.300 -0.340 0.000 2.592 124 Y HA 0.763 5.313 4.550 -0.000 0.000 0.334 124 Y C -0.277 175.563 175.900 -0.100 0.000 1.136 124 Y CA -1.578 56.407 58.100 -0.191 0.000 1.042 124 Y CB 0.607 38.950 38.460 -0.195 0.000 1.325 124 Y HN -0.121 nan 8.280 nan 0.000 0.457 125 G N 0.023 108.919 108.800 0.160 0.000 2.682 125 G HA2 0.917 4.877 3.960 -0.000 0.000 0.290 125 G HA3 0.917 4.877 3.960 -0.000 0.000 0.290 125 G C -1.963 173.101 174.900 0.274 0.000 1.425 125 G CA -0.560 44.675 45.100 0.226 0.000 0.807 125 G HN 1.486 nan 8.290 nan 0.000 0.482 126 A N -0.298 122.647 122.820 0.209 0.000 2.601 126 A HA 0.807 5.127 4.320 -0.000 0.000 0.291 126 A C -1.729 175.756 177.584 -0.164 0.000 1.075 126 A CA -0.667 51.352 52.037 -0.030 0.000 0.671 126 A CB 1.450 20.330 19.000 -0.199 0.000 1.277 126 A HN 0.820 nan 8.150 nan 0.000 0.417 127 H N -0.524 118.544 119.070 -0.004 0.000 2.747 127 H HA 0.718 5.274 4.556 -0.000 0.000 0.371 127 H C 0.695 175.990 175.328 -0.054 0.000 1.161 127 H CA 0.643 56.685 56.048 -0.009 0.000 1.167 127 H CB 1.845 31.607 29.762 -0.001 0.000 1.732 127 H HN 2.029 nan 8.280 nan 0.000 0.544 128 G N 0.776 109.613 108.800 0.063 0.000 2.484 128 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.225 128 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.225 128 G C -0.247 174.630 174.900 -0.037 0.000 1.250 128 G CA 0.249 45.290 45.100 -0.099 0.000 0.926 128 G HN 0.518 nan 8.290 nan 0.000 0.581 129 Y N 1.365 121.790 120.300 0.208 0.000 2.503 129 Y HA 0.218 4.768 4.550 0.000 0.000 0.278 129 Y C 3.219 179.343 175.900 0.375 0.000 1.111 129 Y CA 1.406 59.704 58.100 0.329 0.000 1.270 129 Y CB -0.303 38.277 38.460 0.200 0.000 1.063 129 Y HN 0.414 nan 8.280 nan 0.000 0.548 130 S N 0.103 116.025 115.700 0.370 0.000 2.372 130 S HA -0.256 4.214 4.470 -0.000 0.000 0.227 130 S C 2.488 177.162 174.600 0.123 0.000 1.044 130 S CA 1.529 59.887 58.200 0.263 0.000 1.050 130 S CB -1.097 62.100 63.200 -0.004 0.000 0.901 130 S HN 0.645 nan 8.310 nan 0.000 0.447 131 G N 0.581 109.250 108.800 -0.218 0.000 2.475 131 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.220 131 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.220 131 G C 1.069 175.600 174.900 -0.616 0.000 1.125 131 G CA 0.637 45.195 45.100 -0.902 0.000 0.755 131 G HN 0.485 nan 8.290 nan 0.000 0.565 132 F N -0.287 119.530 119.950 -0.222 0.000 2.307 132 F HA -0.005 4.522 4.527 -0.000 0.000 0.301 132 F C 2.159 177.812 175.800 -0.243 0.000 1.076 132 F CA 1.067 58.930 58.000 -0.227 0.000 1.383 132 F CB -0.106 38.705 39.000 -0.315 0.000 1.055 132 F HN 0.267 nan 8.300 nan 0.000 0.526 133 Y N -1.801 118.538 120.300 0.065 0.000 2.351 133 Y HA -0.046 4.504 4.550 -0.000 0.000 0.291 133 Y C 2.707 178.606 175.900 -0.002 0.000 1.153 133 Y CA 0.724 58.853 58.100 0.048 0.000 1.193 133 Y CB -1.266 37.220 38.460 0.043 0.000 1.187 133 Y HN -0.087 nan 8.280 nan 0.000 0.524 134 T N -0.799 113.835 114.554 0.133 0.000 2.759 134 T HA -0.211 4.139 4.350 -0.000 0.000 0.269 134 T C 1.605 176.362 174.700 0.097 0.000 1.042 134 T CA 1.383 63.503 62.100 0.034 0.000 1.140 134 T CB -0.825 68.010 68.868 -0.055 0.000 0.864 134 T HN 0.090 nan 8.240 nan 0.000 0.455 135 F N 3.005 123.016 119.950 0.101 0.000 2.161 135 F HA -0.030 4.497 4.527 -0.000 0.000 0.300 135 F C 3.013 178.876 175.800 0.105 0.000 1.089 135 F CA 0.582 58.652 58.000 0.116 0.000 1.282 135 F CB -1.211 37.830 39.000 0.069 0.000 1.010 135 F HN 0.401 nan 8.300 nan 0.000 0.485 136 S N -0.157 115.703 115.700 0.267 0.000 2.395 136 S HA -0.102 4.368 4.470 -0.000 0.000 0.225 136 S C 2.098 176.811 174.600 0.188 0.000 1.027 136 S CA 0.649 58.967 58.200 0.198 0.000 0.965 136 S CB -1.041 62.248 63.200 0.149 0.000 0.812 136 S HN 0.423 nan 8.310 nan 0.000 0.482 137 L N 1.208 122.540 121.223 0.182 0.000 1.989 137 L HA -0.032 4.308 4.340 -0.000 0.000 0.211 137 L C 2.393 179.390 176.870 0.212 0.000 1.071 137 L CA 1.502 56.471 54.840 0.216 0.000 0.749 137 L CB -0.368 41.784 42.059 0.155 0.000 0.890 137 L HN 0.305 nan 8.230 nan 0.000 0.431 138 L N -0.667 120.582 121.223 0.043 0.000 2.056 138 L HA -0.221 4.119 4.340 -0.000 0.000 0.207 138 L C 2.172 178.962 176.870 -0.135 0.000 1.078 138 L CA 1.089 55.788 54.840 -0.236 0.000 0.749 138 L CB -0.845 40.682 42.059 -0.888 0.000 0.901 138 L HN 0.269 nan 8.230 nan 0.000 0.433 139 D N -0.984 119.457 120.400 0.069 0.000 2.228 139 D HA -0.237 4.403 4.640 -0.000 0.000 0.203 139 D C 1.936 178.341 176.300 0.174 0.000 0.988 139 D CA 1.345 55.463 54.000 0.196 0.000 0.864 139 D CB 0.066 40.987 40.800 0.202 0.000 0.928 139 D HN 0.440 nan 8.370 nan 0.000 0.469 140 H N -1.541 117.555 119.070 0.044 0.000 2.406 140 H HA 0.107 4.663 4.556 -0.000 0.000 0.304 140 H C 1.309 176.561 175.328 -0.127 0.000 1.042 140 H CA 1.245 57.262 56.048 -0.053 0.000 1.360 140 H CB -0.003 29.695 29.762 -0.107 0.000 1.448 140 H HN 0.126 nan 8.280 nan 0.000 0.553 141 H N -1.487 117.562 119.070 -0.037 0.000 2.548 141 H HA 0.083 4.639 4.556 -0.000 0.000 0.265 141 H C -0.495 174.807 175.328 -0.043 0.000 0.969 141 H CA 0.234 56.225 56.048 -0.096 0.000 1.155 141 H CB 0.012 29.775 29.762 0.001 0.000 1.394 141 H HN 0.305 nan 8.280 nan 0.000 0.570 142 Y N 1.952 122.222 120.300 -0.050 0.000 2.319 142 Y HA 0.331 4.881 4.550 -0.000 0.000 0.328 142 Y C -0.421 175.482 175.900 0.006 0.000 1.133 142 Y CA -0.894 57.182 58.100 -0.040 0.000 1.265 142 Y CB 0.487 38.873 38.460 -0.123 0.000 1.218 142 Y HN -0.080 nan 8.280 nan 0.000 0.508 143 R N 6.693 126.740 120.500 -0.754 0.000 2.575 143 R HA 0.255 4.595 4.340 -0.000 0.000 0.293 143 R C -2.312 173.522 176.300 -0.778 0.000 0.983 143 R CA -2.313 53.450 56.100 -0.562 0.000 0.887 143 R CB 1.329 31.469 30.300 -0.266 0.000 1.184 143 R HN 0.491 nan 8.270 nan 0.000 0.445 144 P HA -0.171 nan 4.420 nan 0.000 0.218 144 P C 0.081 177.299 177.300 -0.136 0.000 1.146 144 P CA 1.346 64.320 63.100 -0.210 0.000 0.813 144 P CB 0.223 31.899 31.700 -0.040 0.000 0.778 145 D N -2.844 117.473 120.400 -0.139 0.000 2.587 145 D HA 0.097 4.737 4.640 -0.000 0.000 0.233 145 D C 0.366 176.622 176.300 -0.073 0.000 1.213 145 D CA -0.101 53.854 54.000 -0.076 0.000 0.827 145 D CB -0.801 39.967 40.800 -0.052 0.000 1.006 145 D HN 0.078 nan 8.370 nan 0.000 0.490 146 M N 0.695 120.232 119.600 -0.105 0.000 2.228 146 M HA 0.206 4.686 4.480 -0.000 0.000 0.326 146 M C 0.879 177.172 176.300 -0.011 0.000 1.122 146 M CA -0.204 55.056 55.300 -0.066 0.000 1.161 146 M CB 1.135 33.684 32.600 -0.086 0.000 1.437 146 M HN 0.152 nan 8.290 nan 0.000 0.465 147 T N -2.015 112.540 114.554 0.003 0.000 2.881 147 T HA 0.217 4.567 4.350 -0.000 0.000 0.278 147 T C 0.966 175.688 174.700 0.037 0.000 0.982 147 T CA -0.714 61.398 62.100 0.021 0.000 0.989 147 T CB 1.064 69.941 68.868 0.015 0.000 1.058 147 T HN 0.670 nan 8.240 nan 0.000 0.529 148 T N 0.544 115.123 114.554 0.043 0.000 2.720 148 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 148 T C 1.776 176.508 174.700 0.054 0.000 1.037 148 T CA 1.965 64.096 62.100 0.052 0.000 1.144 148 T CB -0.498 68.396 68.868 0.042 0.000 0.864 148 T HN 0.848 nan 8.240 nan 0.000 0.444 149 E N 1.343 121.568 120.200 0.041 0.000 2.077 149 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 149 E C 2.110 178.735 176.600 0.043 0.000 0.989 149 E CA 1.427 57.852 56.400 0.041 0.000 0.800 149 E CB -0.183 29.533 29.700 0.027 0.000 0.746 149 E HN 0.570 nan 8.360 nan 0.000 0.452 150 E N -0.598 119.622 120.200 0.033 0.000 2.077 150 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 150 E C 2.096 178.725 176.600 0.049 0.000 0.989 150 E CA 0.903 57.319 56.400 0.027 0.000 0.800 150 E CB -0.330 29.373 29.700 0.006 0.000 0.746 150 E HN 0.446 nan 8.360 nan 0.000 0.452 151 G N 1.547 110.387 108.800 0.067 0.000 2.418 151 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 151 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 151 G C 1.621 176.588 174.900 0.111 0.000 1.158 151 G CA 0.414 45.574 45.100 0.100 0.000 0.771 151 G HN 0.071 nan 8.290 nan 0.000 0.545 152 L N 0.416 121.708 121.223 0.115 0.000 2.012 152 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 152 L C 2.578 179.561 176.870 0.188 0.000 1.073 152 L CA 1.359 56.307 54.840 0.180 0.000 0.748 152 L CB -0.391 41.776 42.059 0.179 0.000 0.891 152 L HN 0.121 nan 8.230 nan 0.000 0.431 153 D N -0.173 120.286 120.400 0.098 0.000 2.144 153 D HA -0.180 4.460 4.640 -0.000 0.000 0.199 153 D C 2.098 178.426 176.300 0.046 0.000 0.984 153 D CA 1.037 55.065 54.000 0.046 0.000 0.834 153 D CB -0.056 40.751 40.800 0.011 0.000 0.955 153 D HN 0.119 nan 8.370 nan 0.000 0.465 154 L N 0.853 122.111 121.223 0.059 0.000 2.046 154 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 154 L C 2.295 179.208 176.870 0.071 0.000 1.077 154 L CA 1.227 56.094 54.840 0.046 0.000 0.747 154 L CB -0.638 41.467 42.059 0.077 0.000 0.896 154 L HN 0.045 nan 8.230 nan 0.000 0.432 155 L N -0.752 120.548 121.223 0.128 0.000 2.079 155 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 155 L C 2.619 179.641 176.870 0.254 0.000 1.081 155 L CA 1.542 56.479 54.840 0.162 0.000 0.752 155 L CB -0.486 41.671 42.059 0.163 0.000 0.896 155 L HN 0.365 nan 8.230 nan 0.000 0.433 156 K N -0.007 120.557 120.400 0.273 0.000 2.032 156 K HA -0.249 4.071 4.320 -0.000 0.000 0.209 156 K C 2.134 178.771 176.600 0.062 0.000 1.048 156 K CA 1.388 57.761 56.287 0.145 0.000 0.927 156 K CB -0.064 32.397 32.500 -0.066 0.000 0.712 156 K HN 0.047 nan 8.250 nan 0.000 0.441 157 L N 1.237 122.468 121.223 0.013 0.000 1.989 157 L HA -0.277 4.063 4.340 -0.000 0.000 0.211 157 L C 2.485 179.356 176.870 0.003 0.000 1.071 157 L CA 1.635 56.455 54.840 -0.033 0.000 0.749 157 L CB -0.851 41.141 42.059 -0.112 0.000 0.890 157 L HN 0.369 nan 8.230 nan 0.000 0.431 158 C N -1.911 117.404 119.300 0.026 0.000 2.393 158 C HA -0.204 4.256 4.460 -0.000 0.000 0.276 158 C C 2.743 177.751 174.990 0.030 0.000 1.215 158 C CA 1.021 60.053 59.018 0.024 0.000 1.743 158 C CB -0.912 26.843 27.740 0.025 0.000 2.044 158 C HN 0.442 nan 8.230 nan 0.000 0.464 159 V N 0.394 120.366 119.914 0.097 0.000 2.282 159 V HA -0.330 3.790 4.120 -0.000 0.000 0.249 159 V C 2.433 178.603 176.094 0.125 0.000 1.057 159 V CA 2.256 64.650 62.300 0.157 0.000 1.032 159 V CB -0.971 31.038 31.823 0.310 0.000 0.645 159 V HN 0.627 nan 8.190 nan 0.000 0.447 160 Q N -0.411 119.431 119.800 0.071 0.000 2.045 160 Q HA -0.303 4.037 4.340 -0.000 0.000 0.206 160 Q C 2.358 178.362 176.000 0.006 0.000 0.991 160 Q CA 2.147 57.966 55.803 0.027 0.000 0.851 160 Q CB -0.293 28.443 28.738 -0.004 0.000 0.911 160 Q HN 0.651 nan 8.270 nan 0.000 0.418 161 E N 0.834 121.029 120.200 -0.008 0.000 2.085 161 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 161 E C 1.732 178.260 176.600 -0.120 0.000 0.994 161 E CA 1.202 57.583 56.400 -0.032 0.000 0.801 161 E CB -0.234 29.462 29.700 -0.006 0.000 0.743 161 E HN 0.330 nan 8.360 nan 0.000 0.453 162 L N 0.322 121.463 121.223 -0.137 0.000 2.093 162 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 162 L C 2.371 179.248 176.870 0.012 0.000 1.085 162 L CA 1.474 56.185 54.840 -0.215 0.000 0.755 162 L CB -0.480 41.486 42.059 -0.155 0.000 0.904 162 L HN 0.184 nan 8.230 nan 0.000 0.435 163 E N 0.176 120.435 120.200 0.098 0.000 2.268 163 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 163 E C 1.974 178.560 176.600 -0.024 0.000 0.995 163 E CA 0.800 57.217 56.400 0.028 0.000 0.836 163 E CB 0.056 29.744 29.700 -0.021 0.000 0.763 163 E HN 0.413 nan 8.360 nan 0.000 0.491 164 K N 0.868 121.253 120.400 -0.025 0.000 2.021 164 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 164 K C 2.002 178.594 176.600 -0.013 0.000 1.047 164 K CA 0.787 57.062 56.287 -0.020 0.000 0.943 164 K CB 0.317 32.811 32.500 -0.010 0.000 0.725 164 K HN -0.111 nan 8.250 nan 0.000 0.439 165 R N -0.179 120.302 120.500 -0.031 0.000 2.265 165 R HA 0.206 4.546 4.340 -0.000 0.000 0.194 165 R C 0.515 176.844 176.300 0.049 0.000 0.931 165 R CA 0.155 56.272 56.100 0.027 0.000 1.032 165 R CB 0.223 30.602 30.300 0.132 0.000 0.980 165 R HN 0.282 nan 8.270 nan 0.000 0.497 166 M N 1.479 121.055 119.600 -0.039 0.000 2.235 166 M HA 0.181 4.661 4.480 -0.000 0.000 0.351 166 M C -1.332 175.008 176.300 0.066 0.000 1.178 166 M CA -1.458 53.876 55.300 0.056 0.000 1.143 166 M CB 0.752 33.383 32.600 0.052 0.000 1.530 166 M HN -0.276 nan 8.290 nan 0.000 0.461 167 P HA 0.072 nan 4.420 nan 0.000 0.220 167 P C 0.005 177.331 177.300 0.043 0.000 1.152 167 P CA 1.066 64.189 63.100 0.038 0.000 0.812 167 P CB 0.300 32.011 31.700 0.019 0.000 0.792 168 M N -0.051 119.600 119.600 0.085 0.000 2.277 168 M HA 0.158 4.638 4.480 -0.000 0.000 0.350 168 M C 0.014 176.359 176.300 0.075 0.000 1.180 168 M CA -0.532 54.822 55.300 0.090 0.000 1.103 168 M CB 0.644 33.325 32.600 0.134 0.000 1.577 168 M HN -0.263 nan 8.290 nan 0.000 0.459 169 D N 2.799 123.202 120.400 0.005 0.000 2.380 169 D HA 0.131 4.771 4.640 -0.000 0.000 0.230 169 D C 0.021 176.281 176.300 -0.067 0.000 1.154 169 D CA -0.325 53.604 54.000 -0.119 0.000 0.859 169 D CB 0.351 41.086 40.800 -0.109 0.000 1.045 169 D HN 0.444 nan 8.370 nan 0.000 0.495 170 F N 1.835 121.787 119.950 0.002 0.000 2.797 170 F HA 0.321 4.848 4.527 -0.000 0.000 0.302 170 F C 0.981 176.782 175.800 0.003 0.000 1.130 170 F CA -0.678 57.325 58.000 0.004 0.000 1.387 170 F CB -0.081 38.920 39.000 0.003 0.000 1.107 170 F HN 0.063 nan 8.300 nan 0.000 0.577 171 K N 0.920 121.162 120.400 -0.263 0.000 3.192 171 K HA -0.121 4.199 4.320 -0.000 0.000 0.278 171 K C 0.726 177.315 176.600 -0.017 0.000 1.164 171 K CA 0.714 56.926 56.287 -0.126 0.000 0.816 171 K CB -2.089 30.407 32.500 -0.006 0.000 1.256 171 K HN 1.151 nan 8.250 nan 0.000 0.497 172 G N -1.730 107.041 108.800 -0.049 0.000 2.760 172 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.246 172 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.246 172 G C -0.221 174.912 174.900 0.388 0.000 1.359 172 G CA 0.041 45.289 45.100 0.246 0.000 0.861 172 G HN 1.106 nan 8.290 nan 0.000 0.541 173 V N -2.532 117.533 119.914 0.252 0.000 3.141 173 V HA 0.896 5.016 4.120 -0.000 0.000 0.312 173 V C 0.238 176.319 176.094 -0.022 0.000 1.157 173 V CA -1.362 60.981 62.300 0.072 0.000 1.041 173 V CB 2.125 33.917 31.823 -0.051 0.000 1.071 173 V HN 1.131 nan 8.190 nan 0.000 0.441 174 I N 1.675 122.187 120.570 -0.096 0.000 2.406 174 I HA 0.574 4.744 4.170 -0.000 0.000 0.290 174 I C -0.737 175.263 176.117 -0.196 0.000 0.999 174 I CA -0.839 60.398 61.300 -0.106 0.000 1.124 174 I CB 2.037 39.998 38.000 -0.064 0.000 1.289 174 I HN 0.490 nan 8.210 nan 0.000 0.441 175 V N 6.677 126.444 119.914 -0.246 0.000 2.630 175 V HA 0.512 4.631 4.120 -0.000 0.000 0.305 175 V C -0.197 175.817 176.094 -0.133 0.000 1.046 175 V CA -0.697 61.438 62.300 -0.276 0.000 0.934 175 V CB 1.975 33.513 31.823 -0.475 0.000 1.003 175 V HN 0.640 nan 8.190 nan 0.000 0.451 176 K N 3.842 124.182 120.400 -0.099 0.000 2.501 176 K HA 0.658 4.978 4.320 -0.000 0.000 0.252 176 K C -1.594 174.990 176.600 -0.027 0.000 0.934 176 K CA -0.568 55.689 56.287 -0.050 0.000 0.797 176 K CB 2.571 35.046 32.500 -0.041 0.000 1.270 176 K HN 0.530 nan 8.250 nan 0.000 0.431 177 I N 2.247 122.810 120.570 -0.011 0.000 2.404 177 I HA 0.366 4.536 4.170 -0.000 0.000 0.293 177 I C -0.471 175.652 176.117 0.010 0.000 0.992 177 I CA -1.318 59.988 61.300 0.009 0.000 1.149 177 I CB 1.790 39.797 38.000 0.012 0.000 1.315 177 I HN 0.118 nan 8.210 nan 0.000 0.446 178 V N 5.069 125.009 119.914 0.043 0.000 2.334 178 V HA 0.394 4.514 4.120 -0.000 0.000 0.281 178 V C -0.598 175.558 176.094 0.104 0.000 1.016 178 V CA -0.367 61.971 62.300 0.063 0.000 0.832 178 V CB 0.995 32.884 31.823 0.109 0.000 0.999 178 V HN 0.912 nan 8.190 nan 0.000 0.439 179 D N 3.169 123.549 120.400 -0.033 0.000 2.837 179 D HA 0.308 4.948 4.640 -0.000 0.000 0.294 179 D C 1.038 176.862 176.300 -0.794 0.000 1.158 179 D CA -0.659 53.156 54.000 -0.310 0.000 1.073 179 D CB 0.843 41.513 40.800 -0.217 0.000 1.419 179 D HN 0.316 nan 8.370 nan 0.000 0.584 180 K N -0.658 118.908 120.400 -1.390 0.000 2.160 180 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 180 K C -0.284 176.199 176.600 -0.195 0.000 1.047 180 K CA 1.051 56.808 56.287 -0.883 0.000 0.930 180 K CB -0.473 31.707 32.500 -0.532 0.000 0.720 180 K HN 0.389 nan 8.250 nan 0.000 0.450 184 I N 1.401 121.882 120.570 -0.150 0.000 2.499 184 I HA 0.560 4.730 4.170 -0.000 0.000 0.288 184 I C -0.304 175.778 176.117 -0.059 0.000 1.048 184 I CA -0.783 60.468 61.300 -0.081 0.000 1.062 184 I CB 2.335 40.294 38.000 -0.067 0.000 1.238 184 I HN 0.728 nan 8.210 nan 0.000 0.426 185 R N 4.782 125.258 120.500 -0.040 0.000 2.725 185 R HA 0.549 4.889 4.340 -0.000 0.000 0.277 185 R C -1.371 174.918 176.300 -0.019 0.000 0.987 185 R CA -0.961 55.122 56.100 -0.028 0.000 0.901 185 R CB 2.033 32.318 30.300 -0.025 0.000 1.207 185 R HN 0.535 nan 8.270 nan 0.000 0.463 186 Q N 2.244 122.036 119.800 -0.013 0.000 2.278 186 Q HA 0.252 4.592 4.340 -0.000 0.000 0.257 186 Q C -0.827 175.175 176.000 0.004 0.000 0.928 186 Q CA -0.821 54.975 55.803 -0.012 0.000 0.932 186 Q CB 1.826 30.557 28.738 -0.011 0.000 1.221 186 Q HN 0.573 nan 8.270 nan 0.000 0.434 187 V N 6.095 126.016 119.914 0.010 0.000 2.377 187 V HA -0.072 4.048 4.120 -0.000 0.000 0.254 187 V C 1.070 177.204 176.094 0.066 0.000 1.060 187 V CA 0.345 62.675 62.300 0.050 0.000 1.068 187 V CB 0.011 31.888 31.823 0.091 0.000 1.113 187 V HN 0.890 nan 8.190 nan 0.000 0.484 188 D N 3.759 124.191 120.400 0.053 0.000 2.350 188 D HA -0.138 4.502 4.640 -0.000 0.000 0.216 188 D C 0.472 176.817 176.300 0.074 0.000 0.968 188 D CA 0.521 54.552 54.000 0.053 0.000 0.894 188 D CB -0.009 40.811 40.800 0.033 0.000 0.909 188 D HN 0.784 nan 8.370 nan 0.000 0.520 189 D N -1.336 119.119 120.400 0.092 0.000 2.514 189 D HA 0.263 4.903 4.640 -0.000 0.000 0.267 189 D C -0.263 176.125 176.300 0.146 0.000 1.165 189 D CA -0.865 53.188 54.000 0.088 0.000 0.958 189 D CB -0.039 40.789 40.800 0.045 0.000 0.992 189 D HN 0.073 nan 8.370 nan 0.000 0.506 190 F N 0.421 120.375 119.950 0.006 0.000 2.856 190 F HA 0.112 4.639 4.527 -0.000 0.000 0.338 190 F C 1.485 177.291 175.800 0.009 0.000 1.005 190 F CA -0.067 57.938 58.000 0.009 0.000 1.155 190 F CB 0.676 39.684 39.000 0.014 0.000 1.010 190 F HN -0.036 nan 8.300 nan 0.000 0.587 191 Q N 1.313 121.197 119.800 0.140 0.000 2.364 191 Q HA 0.237 4.577 4.340 -0.000 0.000 0.207 191 Q C 0.076 176.059 176.000 -0.029 0.000 0.970 191 Q CA 1.012 56.857 55.803 0.070 0.000 0.888 191 Q CB 0.077 28.855 28.738 0.065 0.000 0.951 191 Q HN 0.256 nan 8.270 nan 0.000 0.469 192 A N 0.123 122.903 122.820 -0.066 0.000 2.480 192 A HA 0.338 4.658 4.320 -0.000 0.000 0.302 192 A C -1.138 176.388 177.584 -0.097 0.000 1.151 192 A CA -0.761 51.222 52.037 -0.090 0.000 0.907 192 A CB 0.407 19.378 19.000 -0.048 0.000 1.487 192 A HN 0.083 nan 8.150 nan 0.000 0.396 193 Q N 0.000 119.704 119.800 -0.160 0.000 2.315 193 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 193 Q CA 0.000 55.726 55.803 -0.128 0.000 1.022 193 Q CB 0.000 28.630 28.738 -0.181 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481