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 1w7t_1_C DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTFXXXVQCF SRYPDHMKRH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHNVY DATA SEQUENCE IMADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STQSALSKDP NEKRDHMVLL EFVTAAGITH 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.579 174.600 -0.035 0.000 1.055 2 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 2 S CB 0.000 63.154 63.200 -0.077 0.000 0.593 3 K N 0.496 120.876 120.400 -0.033 0.000 2.097 3 K HA 0.018 4.338 4.320 0.000 0.000 0.205 3 K C 2.184 178.773 176.600 -0.018 0.000 1.050 3 K CA 1.374 57.643 56.287 -0.029 0.000 0.938 3 K CB -0.849 31.630 32.500 -0.036 0.000 0.718 3 K HN 0.769 nan 8.250 nan 0.000 0.442 4 G N 1.872 110.671 108.800 -0.002 0.000 2.450 4 G HA2 -0.313 3.647 3.960 0.000 0.000 0.220 4 G HA3 -0.313 3.647 3.960 0.000 0.000 0.220 4 G C 1.342 176.343 174.900 0.169 0.000 1.130 4 G CA 0.795 45.932 45.100 0.062 0.000 0.760 4 G HN 0.423 nan 8.290 nan 0.000 0.557 5 E N 0.214 120.475 120.200 0.103 0.000 2.130 5 E HA -0.191 4.159 4.350 0.000 0.000 0.196 5 E C 2.136 178.835 176.600 0.164 0.000 0.998 5 E CA 1.078 57.557 56.400 0.131 0.000 0.806 5 E CB -0.025 29.688 29.700 0.022 0.000 0.738 5 E HN 0.342 nan 8.360 nan 0.000 0.459 6 E N 0.268 120.509 120.200 0.068 0.000 2.268 6 E HA -0.137 4.213 4.350 0.000 0.000 0.195 6 E C 2.067 178.658 176.600 -0.016 0.000 0.995 6 E CA 0.508 56.922 56.400 0.023 0.000 0.836 6 E CB -0.085 29.603 29.700 -0.020 0.000 0.763 6 E HN 0.444 nan 8.360 nan 0.000 0.491 7 L N -0.706 120.474 121.223 -0.072 0.000 2.551 7 L HA -0.028 4.312 4.340 0.000 0.000 0.228 7 L C 1.120 177.772 176.870 -0.363 0.000 1.153 7 L CA 0.497 55.143 54.840 -0.323 0.000 0.851 7 L CB -0.184 41.486 42.059 -0.648 0.000 0.959 7 L HN 0.015 nan 8.230 nan 0.000 0.451 8 F N -1.577 118.407 119.950 0.056 0.000 2.683 8 F HA 0.057 4.584 4.527 0.000 0.000 0.306 8 F C 2.204 178.062 175.800 0.098 0.000 1.102 8 F CA 0.107 58.170 58.000 0.105 0.000 1.244 8 F CB -0.156 38.873 39.000 0.047 0.000 1.029 8 F HN -0.015 nan 8.300 nan 0.000 0.545 9 T N -2.520 112.136 114.554 0.170 0.000 3.007 9 T HA 0.192 4.542 4.350 0.000 0.000 0.270 9 T C 1.232 176.005 174.700 0.121 0.000 1.107 9 T CA 0.867 63.039 62.100 0.119 0.000 1.118 9 T CB -0.238 68.670 68.868 0.067 0.000 0.889 9 T HN 0.208 nan 8.240 nan 0.000 0.506 10 G N 0.358 109.237 108.800 0.132 0.000 3.209 10 G HA2 0.565 4.525 3.960 0.000 0.000 0.236 10 G HA3 0.565 4.525 3.960 0.000 0.000 0.236 10 G C -1.111 173.895 174.900 0.177 0.000 1.329 10 G CA -0.796 44.386 45.100 0.136 0.000 1.015 10 G HN 0.197 nan 8.290 nan 0.000 0.571 11 V N 0.206 120.204 119.914 0.140 0.000 2.508 11 V HA 0.367 4.487 4.120 0.000 0.000 0.281 11 V C -0.106 176.060 176.094 0.121 0.000 1.041 11 V CA -0.197 62.177 62.300 0.124 0.000 1.016 11 V CB 1.008 32.872 31.823 0.069 0.000 0.984 11 V HN 0.368 nan 8.190 nan 0.000 0.478 12 V N 7.824 127.832 119.914 0.157 0.000 2.487 12 V HA 0.399 4.519 4.120 0.000 0.000 0.298 12 V C -2.310 173.828 176.094 0.073 0.000 1.028 12 V CA -1.988 60.418 62.300 0.177 0.000 0.860 12 V CB 2.060 34.100 31.823 0.361 0.000 0.991 12 V HN 0.732 nan 8.190 nan 0.000 0.427 13 P HA 0.380 nan 4.420 nan 0.000 0.271 13 P C -0.788 176.498 177.300 -0.023 0.000 1.218 13 P CA 0.085 63.175 63.100 -0.016 0.000 0.780 13 P CB 0.792 32.489 31.700 -0.006 0.000 0.901 14 I N 2.369 122.895 120.570 -0.074 0.000 2.608 14 I HA 0.389 4.559 4.170 0.000 0.000 0.295 14 I C -0.503 175.573 176.117 -0.068 0.000 1.049 14 I CA -0.918 60.344 61.300 -0.063 0.000 1.063 14 I CB 1.826 39.758 38.000 -0.115 0.000 1.248 14 I HN 0.013 nan 8.210 nan 0.000 0.424 15 L N 6.018 127.220 121.223 -0.036 0.000 2.386 15 L HA 0.650 4.990 4.340 0.000 0.000 0.271 15 L C -0.664 176.217 176.870 0.019 0.000 0.993 15 L CA -0.806 54.018 54.840 -0.028 0.000 0.819 15 L CB 2.145 44.194 42.059 -0.017 0.000 1.294 15 L HN 0.240 nan 8.230 nan 0.000 0.414 16 V N 2.591 122.527 119.914 0.036 0.000 2.588 16 V HA 0.574 4.694 4.120 0.000 0.000 0.304 16 V C -0.531 175.637 176.094 0.123 0.000 1.042 16 V CA -0.738 61.639 62.300 0.128 0.000 0.877 16 V CB 2.542 34.520 31.823 0.258 0.000 0.996 16 V HN 0.649 nan 8.190 nan 0.000 0.425 17 E N 4.516 124.799 120.200 0.139 0.000 2.246 17 E HA 0.542 4.892 4.350 0.000 0.000 0.266 17 E C -1.657 175.034 176.600 0.151 0.000 0.880 17 E CA -0.685 55.790 56.400 0.125 0.000 0.762 17 E CB 2.957 32.702 29.700 0.076 0.000 1.180 17 E HN 0.443 nan 8.360 nan 0.000 0.416 18 L N 2.857 124.181 121.223 0.169 0.000 2.409 18 L HA 0.548 4.888 4.340 0.000 0.000 0.272 18 L C -1.221 175.659 176.870 0.016 0.000 0.980 18 L CA -0.561 54.362 54.840 0.139 0.000 0.826 18 L CB 1.708 43.952 42.059 0.308 0.000 1.268 18 L HN 0.362 nan 8.230 nan 0.000 0.407 19 D N 3.150 123.504 120.400 -0.078 0.000 2.349 19 D HA 0.673 5.314 4.640 0.000 0.000 0.232 19 D C -0.298 175.785 176.300 -0.363 0.000 1.071 19 D CA 0.083 53.972 54.000 -0.184 0.000 0.832 19 D CB 1.778 42.514 40.800 -0.107 0.000 1.086 19 D HN 0.846 nan 8.370 nan 0.000 0.504 20 G N 2.055 110.411 108.800 -0.740 0.000 2.481 20 G HA2 0.495 4.455 3.960 0.000 0.000 0.315 20 G HA3 0.495 4.455 3.960 0.000 0.000 0.315 20 G C -1.351 173.056 174.900 -0.822 0.000 1.231 20 G CA -0.607 43.814 45.100 -1.131 0.000 0.968 20 G HN 0.418 nan 8.290 nan 0.000 0.482 21 D N 0.833 120.991 120.400 -0.403 0.000 2.478 21 D HA 0.343 4.983 4.640 0.000 0.000 0.240 21 D C -1.252 175.074 176.300 0.043 0.000 1.364 21 D CA -0.222 53.715 54.000 -0.106 0.000 0.987 21 D CB 1.930 42.682 40.800 -0.081 0.000 1.328 21 D HN 0.156 nan 8.370 nan 0.000 0.584 22 V N 5.129 125.158 119.914 0.192 0.000 2.378 22 V HA 0.387 4.507 4.120 0.000 0.000 0.288 22 V C 0.993 177.217 176.094 0.218 0.000 1.016 22 V CA -0.735 61.681 62.300 0.193 0.000 0.840 22 V CB 1.135 33.017 31.823 0.099 0.000 0.994 22 V HN 0.772 nan 8.190 nan 0.000 0.431 23 N N 3.981 122.801 118.700 0.201 0.000 2.708 23 N HA -0.269 4.471 4.740 0.000 0.000 0.249 23 N C 1.194 176.658 175.510 -0.077 0.000 1.097 23 N CA 0.682 53.805 53.050 0.122 0.000 0.710 23 N CB -0.567 38.040 38.487 0.199 0.000 1.032 23 N HN 1.345 nan 8.380 nan 0.000 0.551 24 G N -0.815 107.952 108.800 -0.056 0.000 2.225 24 G HA2 -0.311 3.649 3.960 0.000 0.000 0.254 24 G HA3 -0.311 3.649 3.960 0.000 0.000 0.254 24 G C -0.135 174.679 174.900 -0.143 0.000 0.988 24 G CA 0.542 45.565 45.100 -0.128 0.000 0.625 24 G HN 0.709 nan 8.290 nan 0.000 0.527 25 H N 1.927 121.035 119.070 0.063 0.000 2.944 25 H HA 0.480 5.036 4.556 0.000 0.000 0.278 25 H C 0.643 176.069 175.328 0.164 0.000 1.083 25 H CA 0.219 56.320 56.048 0.088 0.000 1.479 25 H CB 0.568 30.368 29.762 0.063 0.000 1.486 25 H HN 0.255 nan 8.280 nan 0.000 0.493 26 K N 4.135 124.657 120.400 0.204 0.000 2.143 26 K HA 0.414 4.734 4.320 0.000 0.000 0.272 26 K C -0.720 176.019 176.600 0.232 0.000 1.001 26 K CA -0.567 55.788 56.287 0.114 0.000 0.915 26 K CB 1.268 33.784 32.500 0.026 0.000 1.047 26 K HN 0.502 nan 8.250 nan 0.000 0.458 27 F N -2.524 117.421 119.950 -0.007 0.000 2.741 27 F HA 0.519 5.046 4.527 0.000 0.000 0.311 27 F C -1.278 174.523 175.800 0.001 0.000 1.149 27 F CA -0.953 57.040 58.000 -0.011 0.000 0.930 27 F CB 1.380 40.351 39.000 -0.047 0.000 1.312 27 F HN 0.261 nan 8.300 nan 0.000 0.450 28 S N 0.952 116.768 115.700 0.193 0.000 2.541 28 S HA 0.835 5.305 4.470 0.000 0.000 0.280 28 S C -1.498 173.251 174.600 0.247 0.000 1.112 28 S CA -0.765 57.506 58.200 0.118 0.000 0.925 28 S CB 2.146 65.385 63.200 0.066 0.000 1.067 28 S HN 0.660 nan 8.310 nan 0.000 0.479 29 V N 2.004 122.072 119.914 0.257 0.000 2.709 29 V HA 0.633 4.753 4.120 0.000 0.000 0.308 29 V C -0.436 175.787 176.094 0.214 0.000 1.062 29 V CA -0.600 61.881 62.300 0.302 0.000 0.901 29 V CB 2.176 34.264 31.823 0.442 0.000 1.003 29 V HN 0.857 nan 8.190 nan 0.000 0.425 30 S N 1.975 117.779 115.700 0.174 0.000 2.501 30 S HA 0.874 5.344 4.470 0.000 0.000 0.301 30 S C 0.147 174.783 174.600 0.059 0.000 1.096 30 S CA -0.452 57.810 58.200 0.103 0.000 1.063 30 S CB 1.871 65.108 63.200 0.060 0.000 1.042 30 S HN 1.146 nan 8.310 nan 0.000 0.494 31 G N 1.275 110.063 108.800 -0.020 0.000 2.563 31 G HA2 0.749 4.709 3.960 0.000 0.000 0.302 31 G HA3 0.749 4.709 3.960 0.000 0.000 0.302 31 G C -1.536 173.202 174.900 -0.271 0.000 1.301 31 G CA -0.831 44.089 45.100 -0.301 0.000 0.965 31 G HN 0.697 nan 8.290 nan 0.000 0.480 32 E N -0.395 119.580 120.200 -0.375 0.000 2.412 32 E HA 0.803 5.153 4.350 0.000 0.000 0.279 32 E C -0.095 176.326 176.600 -0.298 0.000 0.984 32 E CA -0.756 55.489 56.400 -0.259 0.000 0.788 32 E CB 2.022 31.623 29.700 -0.165 0.000 1.277 32 E HN 1.399 nan 8.360 nan 0.000 0.455 33 G N 0.731 109.398 108.800 -0.222 0.000 2.512 33 G HA2 0.363 4.323 3.960 0.000 0.000 0.181 33 G HA3 0.363 4.323 3.960 0.000 0.000 0.181 33 G C -1.666 173.122 174.900 -0.187 0.000 1.173 33 G CA -0.100 44.871 45.100 -0.214 0.000 0.988 33 G HN 0.880 nan 8.290 nan 0.000 0.485 34 E N -1.405 118.662 120.200 -0.221 0.000 2.423 34 E HA 0.608 4.958 4.350 0.000 0.000 0.280 34 E C -0.557 175.812 176.600 -0.384 0.000 1.030 34 E CA -0.851 55.406 56.400 -0.238 0.000 0.812 34 E CB 1.744 31.363 29.700 -0.137 0.000 1.313 34 E HN 1.335 nan 8.360 nan 0.000 0.456 35 G N 0.238 108.721 108.800 -0.529 0.000 2.571 35 G HA2 0.485 4.445 3.960 0.000 0.000 0.304 35 G HA3 0.485 4.445 3.960 0.000 0.000 0.304 35 G C -1.597 173.250 174.900 -0.089 0.000 1.314 35 G CA -0.468 44.175 45.100 -0.760 0.000 0.975 35 G HN 0.415 nan 8.290 nan 0.000 0.485 36 D N 1.279 121.747 120.400 0.113 0.000 2.400 36 D HA 0.450 5.090 4.640 0.000 0.000 0.272 36 D C 1.197 177.711 176.300 0.357 0.000 1.220 36 D CA -0.090 54.081 54.000 0.285 0.000 0.897 36 D CB 1.208 42.165 40.800 0.261 0.000 1.134 36 D HN 0.375 nan 8.370 nan 0.000 0.507 37 A N 1.795 124.884 122.820 0.448 0.000 2.019 37 A HA -0.132 4.188 4.320 0.000 0.000 0.219 37 A C 2.034 179.709 177.584 0.151 0.000 1.164 37 A CA 1.548 53.780 52.037 0.325 0.000 0.644 37 A CB -0.360 18.802 19.000 0.270 0.000 0.805 37 A HN 0.502 nan 8.150 nan 0.000 0.449 38 T N -1.109 113.480 114.554 0.059 0.000 2.737 38 T HA -0.205 4.145 4.350 0.000 0.000 0.269 38 T C 1.118 175.535 174.700 -0.472 0.000 1.040 38 T CA 2.050 64.000 62.100 -0.250 0.000 1.142 38 T CB -0.428 68.189 68.868 -0.418 0.000 0.861 38 T HN 0.717 nan 8.240 nan 0.000 0.456 39 Y N -0.323 120.072 120.300 0.158 0.000 2.467 39 Y HA 0.444 4.994 4.550 0.000 0.000 0.250 39 Y C 1.667 177.707 175.900 0.234 0.000 1.155 39 Y CA -0.434 57.775 58.100 0.181 0.000 1.249 39 Y CB 0.182 38.757 38.460 0.191 0.000 1.146 39 Y HN 0.222 nan 8.280 nan 0.000 0.524 40 G N 1.747 110.713 108.800 0.276 0.000 2.273 40 G HA2 -0.344 3.617 3.960 0.000 0.000 0.280 40 G HA3 -0.344 3.617 3.960 0.000 0.000 0.280 40 G C -0.018 175.013 174.900 0.219 0.000 1.047 40 G CA 0.573 45.821 45.100 0.247 0.000 0.869 40 G HN 0.392 nan 8.290 nan 0.000 0.502 41 K N -0.449 120.038 120.400 0.146 0.000 2.324 41 K HA 0.810 5.130 4.320 0.000 0.000 0.253 41 K C -0.380 176.127 176.600 -0.154 0.000 0.932 41 K CA -1.121 55.090 56.287 -0.127 0.000 0.799 41 K CB 1.178 33.574 32.500 -0.173 0.000 1.154 41 K HN 0.140 nan 8.250 nan 0.000 0.425 42 L N 2.660 123.734 121.223 -0.249 0.000 2.401 42 L HA 0.524 4.864 4.340 0.000 0.000 0.266 42 L C -0.872 175.856 176.870 -0.237 0.000 0.991 42 L CA -0.868 53.822 54.840 -0.249 0.000 0.818 42 L CB 2.526 44.479 42.059 -0.176 0.000 1.321 42 L HN 0.864 nan 8.230 nan 0.000 0.413 43 T N 1.093 115.511 114.554 -0.228 0.000 2.881 43 T HA 0.783 5.133 4.350 0.000 0.000 0.291 43 T C -0.814 173.756 174.700 -0.217 0.000 0.990 43 T CA -0.639 61.344 62.100 -0.195 0.000 0.976 43 T CB 1.255 70.018 68.868 -0.174 0.000 0.970 43 T HN 0.347 nan 8.240 nan 0.000 0.438 44 L N 1.935 123.022 121.223 -0.227 0.000 2.434 44 L HA 0.684 5.024 4.340 0.000 0.000 0.260 44 L C -0.625 175.958 176.870 -0.477 0.000 0.983 44 L CA -1.026 53.574 54.840 -0.400 0.000 0.820 44 L CB 2.874 44.665 42.059 -0.447 0.000 1.361 44 L HN 0.661 nan 8.230 nan 0.000 0.410 45 K N 1.864 121.885 120.400 -0.632 0.000 2.397 45 K HA 0.676 4.996 4.320 0.000 0.000 0.253 45 K C -1.843 174.295 176.600 -0.771 0.000 0.932 45 K CA -0.431 55.551 56.287 -0.509 0.000 0.795 45 K CB 1.499 33.842 32.500 -0.261 0.000 1.159 45 K HN 0.305 nan 8.250 nan 0.000 0.424 46 F N 4.130 123.951 119.950 -0.216 0.000 2.508 46 F HA 0.520 5.047 4.527 0.000 0.000 0.325 46 F C -0.031 175.714 175.800 -0.092 0.000 1.090 46 F CA -1.004 56.861 58.000 -0.225 0.000 0.945 46 F CB 1.434 40.208 39.000 -0.378 0.000 1.156 46 F HN 0.162 nan 8.300 nan 0.000 0.463 47 I N 2.114 122.830 120.570 0.243 0.000 2.498 47 I HA 0.151 4.321 4.170 0.000 0.000 0.290 47 I C -0.654 175.712 176.117 0.414 0.000 1.032 47 I CA -0.699 60.777 61.300 0.293 0.000 1.073 47 I CB 1.650 39.732 38.000 0.137 0.000 1.251 47 I HN 0.614 nan 8.210 nan 0.000 0.426 48 C N 6.344 125.951 119.300 0.512 0.000 2.520 48 C HA 0.215 4.675 4.460 0.000 0.000 0.369 48 C C 1.849 176.969 174.990 0.217 0.000 1.244 48 C CA -0.070 59.150 59.018 0.336 0.000 1.677 48 C CB -0.978 26.899 27.740 0.229 0.000 2.324 48 C HN 0.958 nan 8.230 nan 0.000 0.557 49 T N 0.710 115.371 114.554 0.178 0.000 3.113 49 T HA -0.056 4.294 4.350 0.000 0.000 0.256 49 T C 1.210 175.970 174.700 0.101 0.000 1.131 49 T CA 1.192 63.364 62.100 0.121 0.000 1.074 49 T CB -0.354 68.573 68.868 0.099 0.000 0.944 49 T HN 0.827 nan 8.240 nan 0.000 0.516 50 T N -2.218 112.405 114.554 0.116 0.000 3.069 50 T HA 0.615 4.965 4.350 0.000 0.000 0.252 50 T C 1.265 176.012 174.700 0.078 0.000 1.053 50 T CA 0.124 62.282 62.100 0.096 0.000 0.964 50 T CB 0.190 69.130 68.868 0.120 0.000 1.005 50 T HN 0.832 nan 8.240 nan 0.000 0.532 51 G N 1.427 110.274 108.800 0.078 0.000 2.317 51 G HA2 -0.014 3.947 3.960 0.000 0.000 0.196 51 G HA3 -0.014 3.947 3.960 0.000 0.000 0.196 51 G C -1.410 173.514 174.900 0.041 0.000 1.255 51 G CA -0.971 44.161 45.100 0.055 0.000 1.243 51 G HN 0.324 nan 8.290 nan 0.000 0.535 52 K N 0.535 120.933 120.400 -0.003 0.000 2.350 52 K HA 0.372 4.692 4.320 0.000 0.000 0.279 52 K C -0.039 176.475 176.600 -0.143 0.000 1.027 52 K CA -0.514 55.740 56.287 -0.056 0.000 0.969 52 K CB 1.556 34.004 32.500 -0.088 0.000 0.954 52 K HN 0.433 nan 8.250 nan 0.000 0.474 53 L N 6.872 127.946 121.223 -0.248 0.000 2.462 53 L HA 0.071 4.411 4.340 0.000 0.000 0.272 53 L C -1.492 175.108 176.870 -0.449 0.000 1.166 53 L CA -0.861 53.664 54.840 -0.525 0.000 0.880 53 L CB 0.658 42.170 42.059 -0.912 0.000 1.142 53 L HN 0.487 nan 8.230 nan 0.000 0.473 54 P HA 0.010 nan 4.420 nan 0.000 0.245 54 P C -0.371 176.682 177.300 -0.411 0.000 1.212 54 P CA 0.463 63.333 63.100 -0.384 0.000 0.774 54 P CB 0.047 31.496 31.700 -0.418 0.000 0.999 55 V N -5.113 114.505 119.914 -0.492 0.000 3.074 55 V HA 0.720 4.840 4.120 0.000 0.000 0.314 55 V C -3.186 172.738 176.094 -0.283 0.000 1.117 55 V CA -3.382 58.631 62.300 -0.478 0.000 1.014 55 V CB 1.509 33.044 31.823 -0.479 0.000 1.057 55 V HN -0.352 nan 8.190 nan 0.000 0.438 56 P HA 0.200 nan 4.420 nan 0.000 0.271 56 P C -0.046 177.244 177.300 -0.017 0.000 1.220 56 P CA 0.216 63.310 63.100 -0.010 0.000 0.768 56 P CB 0.363 32.058 31.700 -0.009 0.000 0.848 57 W N 4.723 126.085 121.300 0.103 0.000 2.290 57 W HA -0.197 4.463 4.660 0.000 0.000 0.318 57 W C -0.635 175.955 176.519 0.118 0.000 1.248 57 W CA 1.586 59.016 57.345 0.142 0.000 1.263 57 W CB -2.547 27.070 29.460 0.262 0.000 1.147 57 W HN 0.542 nan 8.180 nan 0.000 0.494 58 P HA -0.190 nan 4.420 nan 0.000 0.219 58 P C 1.588 179.096 177.300 0.347 0.000 1.146 58 P CA 2.750 66.062 63.100 0.352 0.000 0.808 58 P CB -0.573 31.325 31.700 0.330 0.000 0.779 59 T N -3.627 111.001 114.554 0.124 0.000 3.007 59 T HA -0.031 4.320 4.350 0.000 0.000 0.270 59 T C 1.434 176.355 174.700 0.369 0.000 1.107 59 T CA 0.866 63.099 62.100 0.222 0.000 1.118 59 T CB -0.940 67.979 68.868 0.085 0.000 0.889 59 T HN 0.086 nan 8.240 nan 0.000 0.506 60 L N 0.216 121.518 121.223 0.132 0.000 2.640 60 L HA 0.274 4.615 4.340 0.000 0.000 0.230 60 L C 2.412 179.081 176.870 -0.335 0.000 1.123 60 L CA -0.165 54.543 54.840 -0.221 0.000 0.900 60 L CB -0.019 41.672 42.059 -0.614 0.000 1.146 60 L HN 0.098 nan 8.230 nan 0.000 0.484 61 V N 0.735 120.654 119.914 0.009 0.000 2.252 61 V HA -0.346 3.774 4.120 0.000 0.000 0.249 61 V C 2.786 178.897 176.094 0.029 0.000 1.056 61 V CA 2.842 65.136 62.300 -0.009 0.000 1.022 61 V CB -0.947 30.745 31.823 -0.217 0.000 0.641 61 V HN 0.686 nan 8.190 nan 0.000 0.445 62 T N -3.476 111.170 114.554 0.154 0.000 2.915 62 T HA -0.182 4.168 4.350 0.000 0.000 0.269 62 T C 1.729 176.542 174.700 0.188 0.000 1.071 62 T CA 1.872 64.103 62.100 0.219 0.000 1.132 62 T CB -0.564 68.553 68.868 0.414 0.000 0.878 62 T HN 0.467 nan 8.240 nan 0.000 0.479 63 T N 1.372 115.967 114.554 0.069 0.000 2.812 63 T HA 0.210 4.560 4.350 0.000 0.000 0.264 63 T C 0.499 175.236 174.700 0.062 0.000 1.042 63 T CA 0.426 62.531 62.100 0.008 0.000 1.140 63 T CB -0.374 68.403 68.868 -0.151 0.000 0.870 63 T HN 0.275 nan 8.240 nan 0.000 0.445 69 Q N 0.489 120.251 119.800 -0.063 0.000 2.515 69 Q HA -0.048 4.292 4.340 0.000 0.000 0.212 69 Q C 2.054 177.706 176.000 -0.580 0.000 0.970 69 Q CA 1.558 57.068 55.803 -0.489 0.000 0.941 69 Q CB 0.025 28.133 28.738 -1.051 0.000 0.998 69 Q HN 1.127 nan 8.270 nan 0.000 0.518 70 C N -1.397 117.748 119.300 -0.259 0.000 2.422 70 C HA -0.026 4.434 4.460 0.000 0.000 0.286 70 C C 1.614 176.171 174.990 -0.722 0.000 1.412 70 C CA -0.223 58.542 59.018 -0.422 0.000 1.786 70 C CB -1.359 26.116 27.740 -0.442 0.000 1.835 70 C HN 0.270 nan 8.230 nan 0.000 0.533 71 F N 2.154 122.027 119.950 -0.127 0.000 2.773 71 F HA 0.201 4.728 4.527 0.000 0.000 0.304 71 F C 1.550 177.348 175.800 -0.004 0.000 1.129 71 F CA -0.033 57.948 58.000 -0.032 0.000 1.378 71 F CB -0.590 38.442 39.000 0.052 0.000 1.095 71 F HN 0.031 nan 8.300 nan 0.000 0.565 72 S N 0.992 116.739 115.700 0.077 0.000 2.560 72 S HA 0.049 4.519 4.470 0.000 0.000 0.284 72 S C 0.577 175.273 174.600 0.160 0.000 1.327 72 S CA -0.549 57.716 58.200 0.109 0.000 1.055 72 S CB 0.493 63.762 63.200 0.114 0.000 0.868 72 S HN 0.268 nan 8.310 nan 0.000 0.506 73 R N 2.121 122.684 120.500 0.106 0.000 2.248 73 R HA 0.145 4.485 4.340 0.000 0.000 0.328 73 R C -1.521 174.785 176.300 0.009 0.000 1.067 73 R CA -0.134 56.019 56.100 0.088 0.000 0.924 73 R CB 0.089 30.429 30.300 0.068 0.000 1.013 73 R HN 0.566 nan 8.270 nan 0.000 0.454 74 Y N 6.531 126.813 120.300 -0.030 0.000 2.367 74 Y HA 0.288 4.838 4.550 0.000 0.000 0.342 74 Y C -1.743 174.104 175.900 -0.088 0.000 0.979 74 Y CA -2.368 55.689 58.100 -0.071 0.000 1.161 74 Y CB 1.235 39.652 38.460 -0.072 0.000 1.155 74 Y HN 0.594 nan 8.280 nan 0.000 0.503 75 P HA -0.048 nan 4.420 nan 0.000 0.269 75 P C 0.332 177.617 177.300 -0.025 0.000 1.211 75 P CA 0.164 63.251 63.100 -0.023 0.000 0.781 75 P CB 0.939 32.627 31.700 -0.020 0.000 0.877 76 D N 0.200 120.633 120.400 0.055 0.000 2.158 76 D HA -0.195 4.445 4.640 0.000 0.000 0.197 76 D C 1.552 177.880 176.300 0.047 0.000 0.995 76 D CA 1.478 55.508 54.000 0.051 0.000 0.846 76 D CB -0.532 40.308 40.800 0.066 0.000 0.941 76 D HN 0.619 nan 8.370 nan 0.000 0.456 77 H N -0.868 118.202 119.070 0.000 0.000 2.555 77 H HA 0.130 4.686 4.556 0.000 0.000 0.269 77 H C 1.166 176.500 175.328 0.010 0.000 0.988 77 H CA 0.368 56.412 56.048 -0.006 0.000 1.178 77 H CB -0.271 29.476 29.762 -0.026 0.000 1.373 77 H HN 0.188 nan 8.280 nan 0.000 0.588 78 M N 0.329 119.712 119.600 -0.361 0.000 2.412 78 M HA 0.167 4.647 4.480 0.000 0.000 0.315 78 M C 1.345 177.683 176.300 0.063 0.000 1.092 78 M CA -0.102 55.109 55.300 -0.148 0.000 0.974 78 M CB 0.720 33.126 32.600 -0.325 0.000 1.437 78 M HN -0.002 nan 8.290 nan 0.000 0.524 79 K N 1.248 121.641 120.400 -0.012 0.000 2.283 79 K HA -0.106 4.214 4.320 0.000 0.000 0.202 79 K C 1.829 178.337 176.600 -0.152 0.000 1.048 79 K CA 0.963 57.218 56.287 -0.053 0.000 0.948 79 K CB 0.008 32.483 32.500 -0.042 0.000 0.742 79 K HN 0.455 nan 8.250 nan 0.000 0.458 80 R N -0.384 119.993 120.500 -0.205 0.000 2.323 80 R HA -0.043 4.297 4.340 0.000 0.000 0.198 80 R C 0.335 176.336 176.300 -0.497 0.000 0.988 80 R CA 1.113 57.006 56.100 -0.344 0.000 1.041 80 R CB -0.250 29.827 30.300 -0.372 0.000 0.926 80 R HN 0.281 nan 8.270 nan 0.000 0.476 81 H N -0.512 118.447 119.070 -0.184 0.000 2.542 81 H HA 0.171 4.727 4.556 0.000 0.000 0.283 81 H C -0.628 174.517 175.328 -0.306 0.000 1.059 81 H CA -0.344 55.587 56.048 -0.195 0.000 1.162 81 H CB 0.486 30.081 29.762 -0.279 0.000 1.539 81 H HN 0.140 nan 8.280 nan 0.000 0.543 82 D N 0.555 120.663 120.400 -0.486 0.000 2.494 82 D HA -0.057 4.583 4.640 0.000 0.000 0.217 82 D C 0.825 176.912 176.300 -0.356 0.000 1.153 82 D CA -0.416 53.097 54.000 -0.812 0.000 0.954 82 D CB -0.305 39.860 40.800 -1.057 0.000 1.034 82 D HN 0.237 nan 8.370 nan 0.000 0.518 83 F N 3.444 123.147 119.950 -0.412 0.000 2.134 83 F HA -0.143 4.384 4.527 0.000 0.000 0.299 83 F C 1.174 176.772 175.800 -0.337 0.000 1.097 83 F CA 1.329 59.090 58.000 -0.399 0.000 1.264 83 F CB -0.190 38.488 39.000 -0.536 0.000 1.001 83 F HN 0.201 nan 8.300 nan 0.000 0.479 84 F N 1.257 121.095 119.950 -0.186 0.000 2.069 84 F HA -0.171 4.356 4.527 0.000 0.000 0.298 84 F C 2.410 178.101 175.800 -0.183 0.000 1.113 84 F CA 1.915 59.802 58.000 -0.189 0.000 1.214 84 F CB -1.081 37.902 39.000 -0.029 0.000 0.978 84 F HN -0.141 nan 8.300 nan 0.000 0.474 85 K N 0.136 120.479 120.400 -0.095 0.000 2.148 85 K HA -0.111 4.209 4.320 0.000 0.000 0.204 85 K C 2.252 178.820 176.600 -0.054 0.000 1.050 85 K CA 1.434 57.636 56.287 -0.141 0.000 0.942 85 K CB -0.421 31.916 32.500 -0.271 0.000 0.724 85 K HN 0.335 nan 8.250 nan 0.000 0.446 86 S N 0.822 116.409 115.700 -0.189 0.000 2.423 86 S HA -0.058 4.412 4.470 0.000 0.000 0.231 86 S C 2.098 176.590 174.600 -0.180 0.000 1.014 86 S CA 0.860 58.951 58.200 -0.182 0.000 0.965 86 S CB -0.065 62.999 63.200 -0.226 0.000 0.785 86 S HN 0.262 nan 8.310 nan 0.000 0.495 87 A N 1.102 123.764 122.820 -0.264 0.000 2.167 87 A HA 0.381 4.701 4.320 0.000 0.000 0.214 87 A C 1.059 178.653 177.584 0.017 0.000 1.151 87 A CA 0.244 52.182 52.037 -0.165 0.000 0.735 87 A CB -0.353 18.510 19.000 -0.229 0.000 0.802 87 A HN 0.494 nan 8.150 nan 0.000 0.467 88 M N -0.097 119.558 119.600 0.092 0.000 2.291 88 M HA 0.223 4.703 4.480 0.000 0.000 0.324 88 M C -1.641 174.705 176.300 0.078 0.000 1.148 88 M CA -2.447 52.970 55.300 0.195 0.000 1.104 88 M CB 0.102 32.967 32.600 0.442 0.000 1.483 88 M HN -0.041 nan 8.290 nan 0.000 0.467 89 P HA -0.010 nan 4.420 nan 0.000 0.236 89 P C 0.388 177.787 177.300 0.164 0.000 1.177 89 P CA 0.968 64.149 63.100 0.135 0.000 0.773 89 P CB 0.219 31.874 31.700 -0.076 0.000 0.878 90 E N 0.338 120.590 120.200 0.085 0.000 2.153 90 E HA 0.146 4.496 4.350 0.000 0.000 0.194 90 E C 1.365 178.004 176.600 0.065 0.000 0.988 90 E CA 1.105 57.546 56.400 0.067 0.000 0.811 90 E CB -0.645 29.083 29.700 0.047 0.000 0.746 90 E HN 0.323 nan 8.360 nan 0.000 0.466 91 G N -0.343 108.497 108.800 0.068 0.000 2.610 91 G HA2 -0.095 3.865 3.960 0.000 0.000 0.304 91 G HA3 -0.095 3.865 3.960 0.000 0.000 0.304 91 G C -1.150 173.800 174.900 0.083 0.000 1.309 91 G CA -0.530 44.567 45.100 -0.004 0.000 0.906 91 G HN 0.280 nan 8.290 nan 0.000 0.521 92 Y N -2.964 117.409 120.300 0.123 0.000 2.562 92 Y HA 0.763 5.313 4.550 0.000 0.000 0.345 92 Y C -0.133 175.871 175.900 0.174 0.000 1.045 92 Y CA -1.659 56.545 58.100 0.174 0.000 1.028 92 Y CB 1.098 39.723 38.460 0.276 0.000 1.297 92 Y HN 0.745 nan 8.280 nan 0.000 0.463 93 V N 2.921 123.077 119.914 0.403 0.000 2.465 93 V HA 0.353 4.473 4.120 0.000 0.000 0.279 93 V C -0.410 175.918 176.094 0.389 0.000 1.045 93 V CA -0.462 62.021 62.300 0.304 0.000 0.938 93 V CB 1.188 33.127 31.823 0.194 0.000 0.986 93 V HN 0.851 nan 8.190 nan 0.000 0.467 94 Q N 3.758 123.771 119.800 0.354 0.000 2.333 94 Q HA 0.507 4.847 4.340 0.000 0.000 0.268 94 Q C -0.979 175.146 176.000 0.208 0.000 1.007 94 Q CA -0.494 55.502 55.803 0.322 0.000 0.810 94 Q CB 1.607 30.596 28.738 0.419 0.000 1.264 94 Q HN 0.816 nan 8.270 nan 0.000 0.452 95 E N 3.296 123.593 120.200 0.162 0.000 2.222 95 E HA 0.554 4.904 4.350 0.000 0.000 0.267 95 E C -1.051 175.612 176.600 0.106 0.000 0.884 95 E CA -0.814 55.656 56.400 0.116 0.000 0.764 95 E CB 2.140 31.895 29.700 0.092 0.000 1.169 95 E HN 0.427 nan 8.360 nan 0.000 0.413 96 R N 1.009 121.555 120.500 0.077 0.000 2.771 96 R HA 0.522 4.862 4.340 0.000 0.000 0.274 96 R C -1.027 175.262 176.300 -0.018 0.000 0.987 96 R CA -0.837 55.289 56.100 0.045 0.000 0.908 96 R CB 2.451 32.775 30.300 0.039 0.000 1.213 96 R HN 0.403 nan 8.270 nan 0.000 0.468 97 T N 2.572 117.091 114.554 -0.059 0.000 2.807 97 T HA 0.516 4.866 4.350 0.000 0.000 0.279 97 T C -0.040 174.433 174.700 -0.379 0.000 0.993 97 T CA -0.484 61.462 62.100 -0.255 0.000 0.970 97 T CB 0.948 69.605 68.868 -0.352 0.000 0.950 97 T HN 0.307 nan 8.240 nan 0.000 0.441 98 I N 3.466 123.721 120.570 -0.525 0.000 2.382 98 I HA 0.389 4.559 4.170 0.000 0.000 0.286 98 I C -0.989 174.691 176.117 -0.728 0.000 1.002 98 I CA -0.728 60.159 61.300 -0.689 0.000 1.135 98 I CB 1.036 38.561 38.000 -0.791 0.000 1.288 98 I HN 0.524 nan 8.210 nan 0.000 0.448 99 F N 6.138 125.857 119.950 -0.385 0.000 2.361 99 F HA 0.402 4.929 4.527 0.000 0.000 0.364 99 F C -0.106 175.484 175.800 -0.351 0.000 1.120 99 F CA -0.461 57.387 58.000 -0.253 0.000 1.102 99 F CB 0.544 39.475 39.000 -0.114 0.000 1.183 99 F HN 0.222 nan 8.300 nan 0.000 0.476 100 F N 3.261 123.204 119.950 -0.013 0.000 2.444 100 F HA 0.214 4.741 4.527 0.000 0.000 0.360 100 F C 0.811 176.619 175.800 0.014 0.000 1.106 100 F CA -0.779 57.223 58.000 0.003 0.000 1.170 100 F CB 0.543 39.542 39.000 -0.001 0.000 1.113 100 F HN 0.337 nan 8.300 nan 0.000 0.521 101 K N 3.885 124.376 120.400 0.153 0.000 2.511 101 K HA -0.099 4.221 4.320 0.000 0.000 0.280 101 K C 0.179 176.828 176.600 0.082 0.000 1.008 101 K CA 0.411 56.751 56.287 0.087 0.000 1.050 101 K CB 0.204 32.739 32.500 0.058 0.000 0.889 101 K HN 0.727 nan 8.250 nan 0.000 0.484 102 D N 1.628 122.053 120.400 0.041 0.000 2.945 102 D HA -0.212 4.428 4.640 0.000 0.000 0.225 102 D C -0.414 175.897 176.300 0.017 0.000 1.158 102 D CA 1.400 55.414 54.000 0.022 0.000 0.805 102 D CB -0.530 40.285 40.800 0.025 0.000 1.098 102 D HN 0.704 nan 8.370 nan 0.000 0.426 103 D N -2.149 118.256 120.400 0.008 0.000 3.103 103 D HA 0.524 5.164 4.640 0.000 0.000 0.337 103 D C 0.528 176.686 176.300 -0.236 0.000 1.356 103 D CA 0.232 54.195 54.000 -0.061 0.000 0.951 103 D CB 0.643 41.461 40.800 0.030 0.000 1.438 103 D HN 0.004 nan 8.370 nan 0.000 0.562 104 G N -0.733 107.617 108.800 -0.749 0.000 2.535 104 G HA2 0.499 4.459 3.960 0.000 0.000 0.282 104 G HA3 0.499 4.459 3.960 0.000 0.000 0.282 104 G C -0.443 173.966 174.900 -0.818 0.000 1.350 104 G CA -0.290 44.083 45.100 -1.211 0.000 1.039 104 G HN 0.652 nan 8.290 nan 0.000 0.509 105 N N -2.743 115.613 118.700 -0.573 0.000 2.262 105 N HA 0.487 5.227 4.740 0.000 0.000 0.295 105 N C -1.752 173.906 175.510 0.246 0.000 1.161 105 N CA -0.832 52.135 53.050 -0.140 0.000 0.767 105 N CB 1.648 39.923 38.487 -0.354 0.000 1.499 105 N HN 0.321 nan 8.380 nan 0.000 0.476 106 Y N 0.115 120.528 120.300 0.187 0.000 2.361 106 Y HA 0.482 5.032 4.550 0.000 0.000 0.332 106 Y C 0.057 175.913 175.900 -0.072 0.000 1.101 106 Y CA -1.000 57.179 58.100 0.132 0.000 1.137 106 Y CB 1.473 40.034 38.460 0.168 0.000 1.207 106 Y HN 0.391 nan 8.280 nan 0.000 0.463 107 K N 1.982 122.453 120.400 0.119 0.000 2.376 107 K HA 0.560 4.880 4.320 0.000 0.000 0.257 107 K C -0.712 175.902 176.600 0.023 0.000 0.939 107 K CA -0.713 55.584 56.287 0.016 0.000 0.809 107 K CB 1.967 34.461 32.500 -0.009 0.000 1.121 107 K HN 0.756 nan 8.250 nan 0.000 0.425 108 T N -0.074 114.494 114.554 0.022 0.000 2.893 108 T HA 0.531 4.881 4.350 0.000 0.000 0.291 108 T C -0.608 174.119 174.700 0.046 0.000 1.028 108 T CA -1.015 61.100 62.100 0.026 0.000 0.995 108 T CB 2.102 70.992 68.868 0.037 0.000 1.051 108 T HN 0.569 nan 8.240 nan 0.000 0.470 109 R N 1.050 121.577 120.500 0.046 0.000 2.575 109 R HA 0.734 5.074 4.340 0.000 0.000 0.293 109 R C -1.611 174.735 176.300 0.078 0.000 0.983 109 R CA -0.671 55.470 56.100 0.068 0.000 0.887 109 R CB 1.706 32.037 30.300 0.052 0.000 1.184 109 R HN 1.023 nan 8.270 nan 0.000 0.445 110 A N 3.551 126.438 122.820 0.112 0.000 2.449 110 A HA 0.471 4.791 4.320 0.000 0.000 0.302 110 A C -1.296 176.358 177.584 0.116 0.000 1.048 110 A CA -0.775 51.331 52.037 0.115 0.000 0.708 110 A CB 1.735 20.822 19.000 0.145 0.000 1.274 110 A HN 0.769 nan 8.150 nan 0.000 0.410 111 E N 0.834 121.079 120.200 0.075 0.000 2.151 111 E HA 0.503 4.853 4.350 0.000 0.000 0.275 111 E C -1.272 175.312 176.600 -0.027 0.000 0.936 111 E CA -0.676 55.746 56.400 0.037 0.000 0.777 111 E CB 2.186 31.905 29.700 0.033 0.000 1.108 111 E HN 0.323 nan 8.360 nan 0.000 0.401 112 V N 4.830 124.645 119.914 -0.165 0.000 2.350 112 V HA 0.358 4.478 4.120 0.000 0.000 0.285 112 V C -0.189 175.704 176.094 -0.335 0.000 1.014 112 V CA -0.538 61.581 62.300 -0.302 0.000 0.831 112 V CB 0.640 32.133 31.823 -0.552 0.000 1.000 112 V HN 0.663 nan 8.190 nan 0.000 0.433 113 K N 3.264 123.552 120.400 -0.188 0.000 2.579 113 K HA 0.594 4.914 4.320 0.000 0.000 0.284 113 K C -1.472 175.061 176.600 -0.112 0.000 0.990 113 K CA -0.927 55.301 56.287 -0.099 0.000 0.880 113 K CB 1.640 34.128 32.500 -0.019 0.000 1.488 113 K HN 0.184 nan 8.250 nan 0.000 0.425 114 F N 1.567 121.502 119.950 -0.026 0.000 2.456 114 F HA 0.191 4.718 4.527 0.000 0.000 0.358 114 F C 0.189 175.979 175.800 -0.017 0.000 1.095 114 F CA 0.303 58.288 58.000 -0.026 0.000 1.216 114 F CB 1.069 40.037 39.000 -0.053 0.000 1.125 114 F HN 0.388 nan 8.300 nan 0.000 0.549 115 E N 2.628 122.907 120.200 0.132 0.000 2.207 115 E HA 0.421 4.771 4.350 0.000 0.000 0.250 115 E C 0.612 177.273 176.600 0.100 0.000 0.890 115 E CA -0.299 56.154 56.400 0.088 0.000 0.749 115 E CB 1.305 31.029 29.700 0.041 0.000 1.193 115 E HN 0.854 nan 8.360 nan 0.000 0.423 116 G N 4.274 113.131 108.800 0.095 0.000 2.611 116 G HA2 -0.407 3.553 3.960 0.000 0.000 0.301 116 G HA3 -0.407 3.553 3.960 0.000 0.000 0.301 116 G C 0.638 175.624 174.900 0.142 0.000 1.233 116 G CA 0.583 45.731 45.100 0.080 0.000 0.993 116 G HN 0.728 nan 8.290 nan 0.000 0.553 117 D N 0.424 120.894 120.400 0.118 0.000 2.349 117 D HA 0.191 4.831 4.640 0.000 0.000 0.224 117 D C 0.977 177.423 176.300 0.243 0.000 1.029 117 D CA 1.291 55.386 54.000 0.158 0.000 0.879 117 D CB -0.266 40.575 40.800 0.069 0.000 0.906 117 D HN 0.430 nan 8.370 nan 0.000 0.528 118 T N 1.775 116.434 114.554 0.175 0.000 2.794 118 T HA 0.253 4.604 4.350 0.000 0.000 0.280 118 T C -0.247 174.377 174.700 -0.128 0.000 0.987 118 T CA -0.826 61.302 62.100 0.047 0.000 0.993 118 T CB 1.769 70.648 68.868 0.018 0.000 0.939 118 T HN 0.058 nan 8.240 nan 0.000 0.449 119 L N 5.553 126.595 121.223 -0.301 0.000 2.361 119 L HA 0.449 4.789 4.340 0.000 0.000 0.278 119 L C -0.896 175.881 176.870 -0.155 0.000 1.113 119 L CA 0.005 54.560 54.840 -0.475 0.000 0.849 119 L CB 0.269 42.129 42.059 -0.332 0.000 1.155 119 L HN 0.392 nan 8.230 nan 0.000 0.452 120 V N 6.059 125.891 119.914 -0.138 0.000 2.495 120 V HA 0.367 4.487 4.120 0.000 0.000 0.298 120 V C 0.159 176.241 176.094 -0.020 0.000 1.031 120 V CA -0.821 61.453 62.300 -0.044 0.000 0.871 120 V CB 1.850 33.657 31.823 -0.025 0.000 0.988 120 V HN 0.804 nan 8.190 nan 0.000 0.432 121 N N 4.569 123.293 118.700 0.040 0.000 2.518 121 N HA 0.426 5.166 4.740 0.000 0.000 0.254 121 N C -0.662 174.908 175.510 0.100 0.000 0.979 121 N CA -0.711 52.386 53.050 0.078 0.000 0.930 121 N CB 0.831 39.406 38.487 0.146 0.000 1.152 121 N HN 0.606 nan 8.380 nan 0.000 0.505 122 R N 3.776 124.321 120.500 0.075 0.000 2.295 122 R HA 0.476 4.816 4.340 0.000 0.000 0.324 122 R C -0.736 175.612 176.300 0.080 0.000 0.968 122 R CA -0.478 55.667 56.100 0.075 0.000 0.837 122 R CB 1.303 31.631 30.300 0.048 0.000 1.133 122 R HN 0.483 nan 8.270 nan 0.000 0.450 123 I N 1.253 121.876 120.570 0.088 0.000 2.569 123 I HA 0.315 4.485 4.170 0.000 0.000 0.296 123 I C -0.204 175.927 176.117 0.024 0.000 1.028 123 I CA -0.744 60.599 61.300 0.072 0.000 1.082 123 I CB 2.309 40.369 38.000 0.100 0.000 1.264 123 I HN 0.385 nan 8.210 nan 0.000 0.429 124 E N 5.559 125.761 120.200 0.003 0.000 2.187 124 E HA 0.651 5.001 4.350 0.000 0.000 0.268 124 E C -1.304 175.259 176.600 -0.061 0.000 0.896 124 E CA -0.789 55.586 56.400 -0.042 0.000 0.766 124 E CB 3.055 32.738 29.700 -0.028 0.000 1.142 124 E HN 0.415 nan 8.360 nan 0.000 0.408 125 L N 2.613 123.759 121.223 -0.128 0.000 2.385 125 L HA 0.549 4.889 4.340 0.000 0.000 0.273 125 L C -1.374 175.408 176.870 -0.145 0.000 0.990 125 L CA -0.784 53.967 54.840 -0.149 0.000 0.821 125 L CB 1.252 43.164 42.059 -0.245 0.000 1.279 125 L HN 0.216 nan 8.230 nan 0.000 0.412 126 K N 3.441 123.805 120.400 -0.061 0.000 2.463 126 K HA 0.662 4.982 4.320 0.000 0.000 0.255 126 K C -0.831 175.837 176.600 0.113 0.000 0.942 126 K CA -0.515 55.771 56.287 -0.002 0.000 0.814 126 K CB 1.776 34.282 32.500 0.010 0.000 1.122 126 K HN 0.769 nan 8.250 nan 0.000 0.425 127 G N 4.556 113.476 108.800 0.199 0.000 2.415 127 G HA2 0.711 4.671 3.960 0.000 0.000 0.327 127 G HA3 0.711 4.671 3.960 0.000 0.000 0.327 127 G C -0.424 174.735 174.900 0.433 0.000 1.182 127 G CA -0.713 44.694 45.100 0.512 0.000 0.924 127 G HN 0.642 nan 8.290 nan 0.000 0.470 128 I N -1.467 119.325 120.570 0.370 0.000 2.969 128 I HA 0.623 4.793 4.170 0.000 0.000 0.307 128 I C -0.614 175.500 176.117 -0.006 0.000 1.149 128 I CA -1.025 60.384 61.300 0.182 0.000 1.008 128 I CB 2.682 40.728 38.000 0.077 0.000 1.232 128 I HN 0.464 nan 8.210 nan 0.000 0.435 129 D N 1.379 121.787 120.400 0.012 0.000 2.945 129 D HA -0.197 4.443 4.640 0.000 0.000 0.225 129 D C -0.597 175.594 176.300 -0.183 0.000 1.158 129 D CA 1.092 55.044 54.000 -0.080 0.000 0.805 129 D CB -1.291 39.446 40.800 -0.106 0.000 1.098 129 D HN 0.425 nan 8.370 nan 0.000 0.426 130 F N 0.905 120.866 119.950 0.018 0.000 2.418 130 F HA 0.210 4.737 4.527 0.000 0.000 0.341 130 F C 1.662 177.452 175.800 -0.015 0.000 1.120 130 F CA -0.048 57.942 58.000 -0.017 0.000 1.232 130 F CB 0.668 39.644 39.000 -0.040 0.000 1.175 130 F HN -0.392 nan 8.300 nan 0.000 0.569 131 K N 2.496 122.980 120.400 0.139 0.000 2.322 131 K HA 0.054 4.374 4.320 0.000 0.000 0.283 131 K C 0.814 177.455 176.600 0.067 0.000 1.042 131 K CA -0.417 55.913 56.287 0.072 0.000 0.958 131 K CB 0.839 33.362 32.500 0.038 0.000 0.984 131 K HN 0.521 nan 8.250 nan 0.000 0.473 132 E N 1.470 121.702 120.200 0.053 0.000 2.160 132 E HA -0.187 4.163 4.350 0.000 0.000 0.195 132 E C 0.014 176.616 176.600 0.004 0.000 0.991 132 E CA 1.474 57.897 56.400 0.038 0.000 0.810 132 E CB 0.065 29.791 29.700 0.044 0.000 0.742 132 E HN 0.535 nan 8.360 nan 0.000 0.466 133 D N -0.497 119.905 120.400 0.004 0.000 2.891 133 D HA 0.219 4.859 4.640 0.000 0.000 0.332 133 D C 0.118 176.411 176.300 -0.011 0.000 1.369 133 D CA -0.057 53.936 54.000 -0.011 0.000 0.827 133 D CB 0.365 41.163 40.800 -0.003 0.000 1.141 133 D HN 0.053 nan 8.370 nan 0.000 0.464 134 G N -0.570 108.224 108.800 -0.009 0.000 2.535 134 G HA2 -0.004 3.956 3.960 0.000 0.000 0.282 134 G HA3 -0.004 3.956 3.960 0.000 0.000 0.282 134 G C 0.916 175.790 174.900 -0.044 0.000 1.350 134 G CA -0.504 44.592 45.100 -0.007 0.000 1.039 134 G HN 0.219 nan 8.290 nan 0.000 0.509 135 N N -1.180 117.497 118.700 -0.038 0.000 2.309 135 N HA -0.094 4.646 4.740 0.000 0.000 0.182 135 N C 1.891 177.305 175.510 -0.161 0.000 1.018 135 N CA 0.507 53.518 53.050 -0.064 0.000 0.876 135 N CB -0.017 38.456 38.487 -0.022 0.000 0.972 135 N HN 0.345 nan 8.380 nan 0.000 0.434 136 I N 0.396 120.832 120.570 -0.225 0.000 2.272 136 I HA -0.102 4.068 4.170 0.000 0.000 0.235 136 I C 1.847 177.654 176.117 -0.517 0.000 1.071 136 I CA 0.867 61.917 61.300 -0.416 0.000 1.374 136 I CB -0.392 37.257 38.000 -0.586 0.000 1.121 136 I HN 0.043 nan 8.210 nan 0.000 0.420 137 L N 0.279 121.262 121.223 -0.402 0.000 2.275 137 L HA -0.046 4.294 4.340 0.000 0.000 0.215 137 L C 2.165 178.801 176.870 -0.389 0.000 1.119 137 L CA 1.087 55.672 54.840 -0.426 0.000 0.790 137 L CB -0.906 41.025 42.059 -0.213 0.000 0.919 137 L HN 0.411 nan 8.230 nan 0.000 0.443 138 G N -2.641 106.008 108.800 -0.253 0.000 2.920 138 G HA2 -0.088 3.872 3.960 0.000 0.000 0.208 138 G HA3 -0.088 3.872 3.960 0.000 0.000 0.208 138 G C 0.308 175.165 174.900 -0.072 0.000 1.159 138 G CA -0.264 44.759 45.100 -0.127 0.000 0.784 138 G HN 0.534 nan 8.290 nan 0.000 0.535 139 H N -0.299 118.710 119.070 -0.101 0.000 2.672 139 H HA -0.114 4.442 4.556 0.000 0.000 0.325 139 H C 0.829 176.131 175.328 -0.043 0.000 1.158 139 H CA 1.337 57.334 56.048 -0.085 0.000 1.134 139 H CB -1.217 28.495 29.762 -0.084 0.000 1.553 139 H HN 0.513 nan 8.280 nan 0.000 0.419 140 K N 0.408 120.816 120.400 0.014 0.000 2.358 140 K HA 0.253 4.573 4.320 0.000 0.000 0.200 140 K C 0.947 177.571 176.600 0.040 0.000 1.030 140 K CA -0.130 56.175 56.287 0.029 0.000 1.097 140 K CB 1.181 33.687 32.500 0.009 0.000 0.862 140 K HN 0.159 nan 8.250 nan 0.000 0.534 141 L N 2.445 123.690 121.223 0.037 0.000 2.349 141 L HA 0.162 4.502 4.340 0.000 0.000 0.275 141 L C 0.515 177.454 176.870 0.114 0.000 1.115 141 L CA -0.079 54.796 54.840 0.058 0.000 0.820 141 L CB 0.508 42.570 42.059 0.006 0.000 1.135 141 L HN 0.131 nan 8.230 nan 0.000 0.445 142 E N 1.307 121.582 120.200 0.124 0.000 2.408 142 E HA -0.045 4.305 4.350 0.000 0.000 0.259 142 E C -0.926 175.810 176.600 0.226 0.000 1.110 142 E CA -0.133 56.362 56.400 0.157 0.000 0.929 142 E CB 0.645 30.421 29.700 0.126 0.000 0.971 142 E HN 0.342 nan 8.360 nan 0.000 0.438 143 Y N 3.923 124.288 120.300 0.108 0.000 2.736 143 Y HA 0.099 4.649 4.550 0.000 0.000 0.339 143 Y C -0.788 175.194 175.900 0.135 0.000 1.301 143 Y CA -0.269 57.907 58.100 0.126 0.000 1.676 143 Y CB -0.804 37.707 38.460 0.085 0.000 1.725 143 Y HN 0.482 nan 8.280 nan 0.000 0.466 144 N N 0.408 119.153 118.700 0.076 0.000 3.277 144 N HA 0.435 5.175 4.740 0.000 0.000 0.278 144 N C -2.300 173.334 175.510 0.206 0.000 1.544 144 N CA -1.026 52.075 53.050 0.086 0.000 0.869 144 N CB 1.420 39.969 38.487 0.103 0.000 1.584 144 N HN 0.087 nan 8.380 nan 0.000 0.564 145 Y N -0.892 119.435 120.300 0.044 0.000 2.424 145 Y HA 0.415 4.965 4.550 0.000 0.000 0.323 145 Y C -1.452 174.489 175.900 0.068 0.000 1.174 145 Y CA -0.746 57.410 58.100 0.093 0.000 1.060 145 Y CB 1.642 40.149 38.460 0.079 0.000 1.314 145 Y HN 0.586 nan 8.280 nan 0.000 0.439 146 N N 1.405 120.067 118.700 -0.063 0.000 2.476 146 N HA 0.263 5.003 4.740 0.000 0.000 0.275 146 N C -0.773 174.637 175.510 -0.167 0.000 1.190 146 N CA -0.402 52.560 53.050 -0.146 0.000 0.977 146 N CB 1.849 40.150 38.487 -0.310 0.000 1.200 146 N HN 0.495 nan 8.380 nan 0.000 0.515 147 S N -0.348 115.201 115.700 -0.252 0.000 2.545 147 S HA 0.270 4.740 4.470 0.000 0.000 0.275 147 S C -0.995 173.312 174.600 -0.488 0.000 1.299 147 S CA -0.231 57.859 58.200 -0.184 0.000 1.048 147 S CB -0.076 63.072 63.200 -0.088 0.000 0.938 147 S HN 0.469 nan 8.310 nan 0.000 0.496 148 H N 2.051 121.118 119.070 -0.004 0.000 2.895 148 H HA 0.406 4.962 4.556 0.000 0.000 0.373 148 H C -0.732 174.570 175.328 -0.043 0.000 1.174 148 H CA -0.783 55.235 56.048 -0.049 0.000 1.144 148 H CB 1.175 30.886 29.762 -0.085 0.000 1.793 148 H HN 0.652 nan 8.280 nan 0.000 0.551 149 N N 0.589 119.338 118.700 0.081 0.000 2.419 149 N HA 0.377 5.117 4.740 0.000 0.000 0.277 149 N C -1.182 174.406 175.510 0.131 0.000 1.006 149 N CA -0.563 52.552 53.050 0.108 0.000 0.923 149 N CB 1.866 40.368 38.487 0.025 0.000 1.140 149 N HN 0.089 nan 8.380 nan 0.000 0.488 150 V N 3.661 123.636 119.914 0.103 0.000 2.333 150 V HA 0.172 4.293 4.120 0.000 0.000 0.274 150 V C -0.570 175.706 176.094 0.303 0.000 1.028 150 V CA -0.491 61.820 62.300 0.018 0.000 0.851 150 V CB -0.245 31.408 31.823 -0.283 0.000 1.000 150 V HN 0.628 nan 8.190 nan 0.000 0.456 151 Y N 5.326 125.680 120.300 0.091 0.000 2.336 151 Y HA 0.522 5.072 4.550 0.000 0.000 0.335 151 Y C 0.340 176.251 175.900 0.018 0.000 1.046 151 Y CA -0.552 57.582 58.100 0.056 0.000 1.198 151 Y CB 1.266 39.752 38.460 0.042 0.000 1.182 151 Y HN 0.456 nan 8.280 nan 0.000 0.502 152 I N 5.940 126.493 120.570 -0.029 0.000 2.465 152 I HA 0.396 4.566 4.170 0.000 0.000 0.291 152 I C -0.465 175.598 176.117 -0.089 0.000 1.014 152 I CA -0.757 60.477 61.300 -0.109 0.000 1.093 152 I CB 1.479 39.271 38.000 -0.346 0.000 1.267 152 I HN 0.544 nan 8.210 nan 0.000 0.431 153 M N 4.276 123.858 119.600 -0.029 0.000 2.572 153 M HA 0.808 5.288 4.480 0.000 0.000 0.299 153 M C -0.821 175.458 176.300 -0.035 0.000 1.205 153 M CA -0.832 54.466 55.300 -0.003 0.000 0.876 153 M CB 2.072 34.686 32.600 0.024 0.000 1.728 153 M HN 0.479 nan 8.290 nan 0.000 0.458 154 A N 0.982 123.796 122.820 -0.010 0.000 2.407 154 A HA 0.332 4.652 4.320 0.000 0.000 0.248 154 A C -0.546 177.008 177.584 -0.050 0.000 1.082 154 A CA -0.018 51.991 52.037 -0.046 0.000 0.785 154 A CB 0.075 19.075 19.000 0.001 0.000 1.020 154 A HN 0.826 nan 8.150 nan 0.000 0.489 155 D N 1.305 121.653 120.400 -0.086 0.000 2.434 155 D HA 0.225 4.865 4.640 0.000 0.000 0.275 155 D C 0.798 177.071 176.300 -0.044 0.000 1.172 155 D CA -0.441 53.525 54.000 -0.057 0.000 0.916 155 D CB 1.032 41.789 40.800 -0.071 0.000 1.041 155 D HN 0.489 nan 8.370 nan 0.000 0.501 156 K N 1.492 121.881 120.400 -0.019 0.000 2.057 156 K HA -0.156 4.164 4.320 0.000 0.000 0.207 156 K C 1.471 178.072 176.600 0.000 0.000 1.049 156 K CA 1.623 57.907 56.287 -0.006 0.000 0.931 156 K CB 0.192 32.694 32.500 0.004 0.000 0.714 156 K HN 0.133 nan 8.250 nan 0.000 0.440 157 Q N 0.386 120.186 119.800 0.000 0.000 2.226 157 Q HA -0.083 4.257 4.340 0.000 0.000 0.204 157 Q C 1.057 177.062 176.000 0.008 0.000 0.975 157 Q CA 1.360 57.167 55.803 0.006 0.000 0.866 157 Q CB 0.029 28.770 28.738 0.006 0.000 0.915 157 Q HN 0.205 nan 8.270 nan 0.000 0.440 158 K N 0.044 120.444 120.400 0.001 0.000 2.372 158 K HA 0.103 4.423 4.320 0.000 0.000 0.200 158 K C -0.046 176.563 176.600 0.015 0.000 1.022 158 K CA -0.064 56.228 56.287 0.007 0.000 1.125 158 K CB 0.134 32.633 32.500 -0.002 0.000 0.855 158 K HN 0.047 nan 8.250 nan 0.000 0.524 159 N N 0.244 118.954 118.700 0.015 0.000 2.721 159 N HA -0.199 4.541 4.740 0.000 0.000 0.249 159 N C -0.154 175.384 175.510 0.047 0.000 1.072 159 N CA 1.175 54.251 53.050 0.043 0.000 0.710 159 N CB -0.988 37.542 38.487 0.073 0.000 0.993 159 N HN 0.455 nan 8.380 nan 0.000 0.547 160 G N -1.253 107.488 108.800 -0.097 0.000 2.896 160 G HA2 0.701 4.661 3.960 0.000 0.000 0.247 160 G HA3 0.701 4.661 3.960 0.000 0.000 0.247 160 G C -0.710 173.869 174.900 -0.535 0.000 1.187 160 G CA -0.246 44.612 45.100 -0.402 0.000 0.837 160 G HN 0.539 nan 8.290 nan 0.000 0.559 161 I N -2.506 117.662 120.570 -0.671 0.000 2.934 161 I HA 0.784 4.954 4.170 0.000 0.000 0.306 161 I C -1.173 174.799 176.117 -0.241 0.000 1.110 161 I CA -1.134 59.889 61.300 -0.462 0.000 1.019 161 I CB 2.639 40.268 38.000 -0.619 0.000 1.227 161 I HN 0.204 nan 8.210 nan 0.000 0.434 162 K N 3.077 123.403 120.400 -0.124 0.000 2.292 162 K HA 0.781 5.102 4.320 0.000 0.000 0.257 162 K C -1.501 175.107 176.600 0.013 0.000 0.940 162 K CA -0.758 55.512 56.287 -0.028 0.000 0.811 162 K CB 2.656 35.159 32.500 0.005 0.000 1.120 162 K HN 0.504 nan 8.250 nan 0.000 0.428 163 V N 2.794 122.745 119.914 0.063 0.000 2.789 163 V HA 0.448 4.568 4.120 0.000 0.000 0.311 163 V C -0.719 175.433 176.094 0.097 0.000 1.073 163 V CA -0.998 61.381 62.300 0.132 0.000 0.921 163 V CB 2.023 33.977 31.823 0.220 0.000 1.009 163 V HN 0.848 nan 8.190 nan 0.000 0.426 164 N N 3.187 121.966 118.700 0.131 0.000 2.308 164 N HA 0.699 5.439 4.740 0.000 0.000 0.283 164 N C -1.775 173.778 175.510 0.072 0.000 1.105 164 N CA -0.196 52.796 53.050 -0.096 0.000 0.840 164 N CB 3.031 41.398 38.487 -0.200 0.000 1.633 164 N HN 0.619 nan 8.380 nan 0.000 0.476 165 F N -0.207 119.613 119.950 -0.218 0.000 2.807 165 F HA 0.506 5.033 4.527 0.000 0.000 0.316 165 F C -1.611 174.042 175.800 -0.244 0.000 1.162 165 F CA -1.022 56.836 58.000 -0.237 0.000 0.910 165 F CB 1.161 40.043 39.000 -0.197 0.000 1.314 165 F HN 0.293 nan 8.300 nan 0.000 0.454 166 K N 2.318 122.681 120.400 -0.061 0.000 2.579 166 K HA 0.549 4.869 4.320 0.000 0.000 0.250 166 K C -1.528 175.001 176.600 -0.117 0.000 0.952 166 K CA -0.573 55.638 56.287 -0.126 0.000 0.857 166 K CB 1.013 33.449 32.500 -0.108 0.000 1.123 166 K HN 0.659 nan 8.250 nan 0.000 0.433 167 I N 3.907 124.323 120.570 -0.257 0.000 2.529 167 I HA 0.181 4.351 4.170 0.000 0.000 0.284 167 I C 0.337 176.267 176.117 -0.312 0.000 1.082 167 I CA -0.169 60.814 61.300 -0.530 0.000 1.406 167 I CB 1.049 38.658 38.000 -0.652 0.000 1.405 167 I HN 0.570 nan 8.210 nan 0.000 0.548 168 R N 5.557 125.996 120.500 -0.101 0.000 2.239 168 R HA 0.326 4.666 4.340 0.000 0.000 0.332 168 R C -0.703 175.505 176.300 -0.153 0.000 0.988 168 R CA -0.588 55.478 56.100 -0.057 0.000 0.859 168 R CB 0.790 31.106 30.300 0.026 0.000 1.148 168 R HN 0.473 nan 8.270 nan 0.000 0.482 169 H N 2.267 121.339 119.070 0.004 0.000 2.556 169 H HA 0.185 4.741 4.556 0.000 0.000 0.310 169 H C -0.165 175.176 175.328 0.022 0.000 1.057 169 H CA -0.762 55.283 56.048 -0.006 0.000 1.264 169 H CB 0.968 30.772 29.762 0.071 0.000 1.404 169 H HN 0.344 nan 8.280 nan 0.000 0.462 170 N N 3.313 122.090 118.700 0.129 0.000 2.483 170 N HA 0.023 4.763 4.740 0.000 0.000 0.264 170 N C 0.374 175.944 175.510 0.100 0.000 1.197 170 N CA -0.066 53.039 53.050 0.091 0.000 0.927 170 N CB 0.945 39.472 38.487 0.067 0.000 1.065 170 N HN 0.436 nan 8.380 nan 0.000 0.461 171 I N 1.413 122.030 120.570 0.079 0.000 2.577 171 I HA 0.063 4.233 4.170 0.000 0.000 0.305 171 I C 1.886 178.037 176.117 0.057 0.000 0.986 171 I CA -0.531 60.809 61.300 0.066 0.000 1.189 171 I CB 1.186 39.219 38.000 0.056 0.000 1.355 171 I HN 0.644 nan 8.210 nan 0.000 0.476 172 E N 2.273 122.505 120.200 0.053 0.000 2.331 172 E HA -0.237 4.113 4.350 0.000 0.000 0.199 172 E C 0.374 176.997 176.600 0.038 0.000 1.008 172 E CA 1.246 57.675 56.400 0.049 0.000 0.843 172 E CB -0.116 29.612 29.700 0.046 0.000 0.761 172 E HN 0.689 nan 8.360 nan 0.000 0.507 173 D N -0.336 120.084 120.400 0.034 0.000 2.340 173 D HA 0.087 4.728 4.640 0.000 0.000 0.217 173 D C 1.310 177.626 176.300 0.026 0.000 1.081 173 D CA 0.476 54.492 54.000 0.028 0.000 0.842 173 D CB 0.515 41.329 40.800 0.024 0.000 0.934 173 D HN 0.338 nan 8.370 nan 0.000 0.511 174 G N 0.253 109.071 108.800 0.030 0.000 2.194 174 G HA2 -0.272 3.688 3.960 0.000 0.000 0.236 174 G HA3 -0.272 3.688 3.960 0.000 0.000 0.236 174 G C 0.449 175.365 174.900 0.027 0.000 0.987 174 G CA 0.356 45.472 45.100 0.027 0.000 0.635 174 G HN 0.774 nan 8.290 nan 0.000 0.520 175 S N -0.956 114.762 115.700 0.031 0.000 2.713 175 S HA 0.814 5.284 4.470 0.000 0.000 0.277 175 S C -0.038 174.587 174.600 0.042 0.000 1.168 175 S CA -0.198 58.021 58.200 0.031 0.000 0.994 175 S CB 2.529 65.748 63.200 0.031 0.000 1.054 175 S HN 1.039 nan 8.310 nan 0.000 0.555 176 V N 1.706 121.646 119.914 0.043 0.000 2.604 176 V HA 0.512 4.632 4.120 0.000 0.000 0.305 176 V C -0.596 175.546 176.094 0.078 0.000 1.043 176 V CA -0.632 61.703 62.300 0.058 0.000 0.888 176 V CB 1.511 33.356 31.823 0.036 0.000 0.995 176 V HN 0.944 nan 8.190 nan 0.000 0.429 177 Q N 4.130 124.005 119.800 0.126 0.000 2.314 177 Q HA 0.586 4.926 4.340 0.000 0.000 0.259 177 Q C -1.238 174.875 176.000 0.190 0.000 0.951 177 Q CA -0.093 55.812 55.803 0.169 0.000 0.909 177 Q CB 1.243 30.111 28.738 0.215 0.000 1.236 177 Q HN 0.696 nan 8.270 nan 0.000 0.444 178 L N 2.494 123.796 121.223 0.131 0.000 2.375 178 L HA 0.809 5.149 4.340 0.000 0.000 0.271 178 L C -0.235 176.672 176.870 0.062 0.000 1.107 178 L CA -0.970 53.909 54.840 0.065 0.000 0.806 178 L CB 1.403 43.474 42.059 0.020 0.000 1.146 178 L HN 0.784 nan 8.230 nan 0.000 0.447 179 A N 1.479 124.262 122.820 -0.062 0.000 2.522 179 A HA 0.368 4.688 4.320 0.000 0.000 0.285 179 A C -1.160 176.331 177.584 -0.155 0.000 1.198 179 A CA -0.537 51.327 52.037 -0.287 0.000 0.742 179 A CB 0.701 19.505 19.000 -0.326 0.000 1.176 179 A HN 0.619 nan 8.150 nan 0.000 0.444 180 D N 1.507 121.822 120.400 -0.142 0.000 2.316 180 D HA 0.381 5.022 4.640 0.000 0.000 0.245 180 D C -0.617 175.590 176.300 -0.155 0.000 1.171 180 D CA 0.452 54.402 54.000 -0.083 0.000 0.856 180 D CB 0.325 41.165 40.800 0.067 0.000 1.090 180 D HN 0.537 nan 8.370 nan 0.000 0.476 181 H N 2.885 121.591 119.070 -0.607 0.000 2.519 181 H HA 0.284 4.840 4.556 0.000 0.000 0.316 181 H C -0.740 174.138 175.328 -0.750 0.000 1.065 181 H CA -0.259 55.379 56.048 -0.684 0.000 1.264 181 H CB 0.389 29.356 29.762 -1.325 0.000 1.413 181 H HN 0.316 nan 8.280 nan 0.000 0.465 182 Y N 2.003 122.235 120.300 -0.113 0.000 2.334 182 Y HA 0.281 4.831 4.550 0.000 0.000 0.336 182 Y C 0.245 176.134 175.900 -0.017 0.000 0.960 182 Y CA -0.541 57.541 58.100 -0.029 0.000 1.164 182 Y CB 1.298 39.791 38.460 0.056 0.000 1.155 182 Y HN 0.553 nan 8.280 nan 0.000 0.478 183 Q N 2.996 122.851 119.800 0.092 0.000 2.372 183 Q HA 0.586 4.926 4.340 0.000 0.000 0.273 183 Q C -1.738 174.323 176.000 0.101 0.000 1.078 183 Q CA -1.052 54.819 55.803 0.113 0.000 0.806 183 Q CB 2.380 31.215 28.738 0.161 0.000 1.332 183 Q HN 0.712 nan 8.270 nan 0.000 0.435 184 Q N 1.830 121.686 119.800 0.093 0.000 2.359 184 Q HA 0.508 4.848 4.340 0.000 0.000 0.274 184 Q C -1.803 174.228 176.000 0.051 0.000 1.074 184 Q CA -0.480 55.350 55.803 0.044 0.000 0.810 184 Q CB 2.140 30.904 28.738 0.044 0.000 1.342 184 Q HN 0.716 nan 8.270 nan 0.000 0.427 185 N N 1.514 120.185 118.700 -0.048 0.000 2.296 185 N HA 0.582 5.322 4.740 0.000 0.000 0.294 185 N C -1.565 173.912 175.510 -0.055 0.000 1.033 185 N CA -0.451 52.587 53.050 -0.020 0.000 0.839 185 N CB 2.169 40.553 38.487 -0.172 0.000 1.395 185 N HN 0.705 nan 8.380 nan 0.000 0.479 186 T N -1.402 113.261 114.554 0.181 0.000 2.916 186 T HA 0.467 4.817 4.350 0.000 0.000 0.298 186 T C -3.118 171.799 174.700 0.362 0.000 1.031 186 T CA -2.000 60.230 62.100 0.217 0.000 0.993 186 T CB 2.246 71.190 68.868 0.127 0.000 1.045 186 T HN 0.115 nan 8.240 nan 0.000 0.454 187 P HA 0.287 nan 4.420 nan 0.000 0.269 187 P C 0.625 178.038 177.300 0.189 0.000 1.209 187 P CA -0.393 62.873 63.100 0.276 0.000 0.776 187 P CB 0.752 32.566 31.700 0.190 0.000 0.876 188 I N 0.707 121.371 120.570 0.157 0.000 2.400 188 I HA 0.007 4.177 4.170 0.000 0.000 0.248 188 I C 1.656 177.821 176.117 0.079 0.000 1.109 188 I CA 0.966 62.331 61.300 0.108 0.000 1.425 188 I CB -0.574 37.479 38.000 0.088 0.000 1.094 188 I HN 0.419 nan 8.210 nan 0.000 0.425 189 G N 0.644 109.486 108.800 0.069 0.000 2.580 189 G HA2 0.119 4.079 3.960 0.000 0.000 0.278 189 G HA3 0.119 4.079 3.960 0.000 0.000 0.278 189 G C -0.163 174.766 174.900 0.047 0.000 1.212 189 G CA -0.094 45.035 45.100 0.049 0.000 0.939 189 G HN 0.329 nan 8.290 nan 0.000 0.513 190 D N -1.114 119.306 120.400 0.034 0.000 2.367 190 D HA 0.167 4.807 4.640 0.000 0.000 0.207 190 D C 1.500 177.815 176.300 0.024 0.000 1.034 190 D CA 0.209 54.228 54.000 0.031 0.000 0.861 190 D CB -0.056 40.759 40.800 0.025 0.000 0.943 190 D HN 0.556 nan 8.370 nan 0.000 0.515 191 G N 1.680 110.490 108.800 0.017 0.000 2.630 191 G HA2 0.315 4.275 3.960 0.000 0.000 0.236 191 G HA3 0.315 4.275 3.960 0.000 0.000 0.236 191 G C -1.889 173.015 174.900 0.007 0.000 1.248 191 G CA -0.884 44.220 45.100 0.007 0.000 0.844 191 G HN 0.041 nan 8.290 nan 0.000 0.588 192 P HA 0.269 nan 4.420 nan 0.000 0.271 192 P C -0.050 177.242 177.300 -0.014 0.000 1.218 192 P CA -0.128 62.973 63.100 0.001 0.000 0.780 192 P CB 1.318 33.015 31.700 -0.006 0.000 0.901 193 V N 0.280 120.195 119.914 0.001 0.000 3.113 193 V HA 0.530 4.650 4.120 0.000 0.000 0.316 193 V C -0.204 175.891 176.094 0.001 0.000 1.125 193 V CA -1.339 60.944 62.300 -0.030 0.000 1.026 193 V CB 1.565 33.383 31.823 -0.009 0.000 1.080 193 V HN 0.281 nan 8.190 nan 0.000 0.444 194 L N 2.553 123.759 121.223 -0.027 0.000 2.278 194 L HA 0.459 4.799 4.340 0.000 0.000 0.287 194 L C -0.480 176.442 176.870 0.087 0.000 1.072 194 L CA -0.219 54.610 54.840 -0.018 0.000 0.819 194 L CB 0.878 42.877 42.059 -0.101 0.000 1.176 194 L HN 0.492 nan 8.230 nan 0.000 0.435 195 L N 6.338 127.597 121.223 0.060 0.000 2.264 195 L HA 0.462 4.802 4.340 0.000 0.000 0.289 195 L C -1.891 175.019 176.870 0.067 0.000 1.044 195 L CA -1.757 53.122 54.840 0.064 0.000 0.807 195 L CB 1.130 43.212 42.059 0.038 0.000 1.192 195 L HN 0.408 nan 8.230 nan 0.000 0.425 196 P HA 0.246 nan 4.420 nan 0.000 0.279 196 P C -1.086 176.390 177.300 0.294 0.000 1.252 196 P CA -0.640 62.623 63.100 0.272 0.000 0.811 196 P CB 1.253 33.166 31.700 0.354 0.000 1.035 197 D N 0.552 121.211 120.400 0.432 0.000 2.358 197 D HA 0.117 4.757 4.640 0.000 0.000 0.244 197 D C 0.292 176.721 176.300 0.214 0.000 1.163 197 D CA 0.111 54.257 54.000 0.243 0.000 0.945 197 D CB 0.043 40.993 40.800 0.251 0.000 1.152 197 D HN 0.237 nan 8.370 nan 0.000 0.451 198 N N 1.753 120.540 118.700 0.144 0.000 2.357 198 N HA 0.037 4.777 4.740 0.000 0.000 0.257 198 N C 0.173 175.755 175.510 0.121 0.000 1.250 198 N CA 0.586 53.697 53.050 0.101 0.000 0.862 198 N CB 0.157 38.673 38.487 0.048 0.000 1.066 198 N HN 0.482 nan 8.380 nan 0.000 0.468 199 H N -0.796 118.223 119.070 -0.085 0.000 2.917 199 H HA 0.400 4.957 4.556 0.000 0.000 0.269 199 H C -1.303 173.966 175.328 -0.098 0.000 1.488 199 H CA -0.846 55.107 56.048 -0.159 0.000 1.173 199 H CB 0.643 30.265 29.762 -0.234 0.000 1.868 199 H HN 0.517 nan 8.280 nan 0.000 0.600 200 Y N -0.496 119.675 120.300 -0.215 0.000 2.615 200 Y HA 0.706 5.256 4.550 0.000 0.000 0.341 200 Y C -1.756 174.094 175.900 -0.084 0.000 1.089 200 Y CA -1.490 56.474 58.100 -0.225 0.000 1.049 200 Y CB 1.556 39.861 38.460 -0.258 0.000 1.296 200 Y HN 0.511 nan 8.280 nan 0.000 0.470 201 L N 2.649 123.958 121.223 0.142 0.000 2.305 201 L HA 0.495 4.835 4.340 0.000 0.000 0.284 201 L C -0.114 176.856 176.870 0.166 0.000 1.013 201 L CA -0.951 53.918 54.840 0.050 0.000 0.819 201 L CB 1.974 44.032 42.059 -0.002 0.000 1.227 201 L HN 0.812 nan 8.230 nan 0.000 0.417 202 S N 2.227 118.018 115.700 0.152 0.000 2.439 202 S HA 0.467 4.937 4.470 0.000 0.000 0.282 202 S C -0.046 174.610 174.600 0.093 0.000 1.170 202 S CA -0.469 57.828 58.200 0.162 0.000 1.054 202 S CB 0.342 63.644 63.200 0.171 0.000 0.956 202 S HN 0.670 nan 8.310 nan 0.000 0.490 203 T N 3.144 117.750 114.554 0.086 0.000 2.824 203 T HA 0.580 4.930 4.350 0.000 0.000 0.282 203 T C -0.893 173.885 174.700 0.130 0.000 0.993 203 T CA -0.855 61.298 62.100 0.089 0.000 0.967 203 T CB 1.332 70.221 68.868 0.034 0.000 0.960 203 T HN 0.640 nan 8.240 nan 0.000 0.441 204 Q N 1.684 121.580 119.800 0.160 0.000 2.375 204 Q HA 0.680 5.020 4.340 0.000 0.000 0.271 204 Q C -1.168 174.929 176.000 0.162 0.000 1.074 204 Q CA -1.043 54.866 55.803 0.176 0.000 0.808 204 Q CB 2.683 31.533 28.738 0.186 0.000 1.327 204 Q HN 0.769 nan 8.270 nan 0.000 0.441 205 S N 0.808 116.596 115.700 0.146 0.000 2.614 205 S HA 0.711 5.181 4.470 0.000 0.000 0.288 205 S C -1.396 173.237 174.600 0.055 0.000 1.137 205 S CA -0.699 57.525 58.200 0.039 0.000 0.992 205 S CB 1.745 64.865 63.200 -0.133 0.000 1.026 205 S HN 0.647 nan 8.310 nan 0.000 0.486 206 A N 3.745 126.571 122.820 0.010 0.000 2.319 206 A HA 0.784 5.104 4.320 0.000 0.000 0.310 206 A C -0.793 176.766 177.584 -0.042 0.000 1.152 206 A CA -0.629 51.416 52.037 0.013 0.000 0.783 206 A CB 0.437 19.459 19.000 0.037 0.000 1.184 206 A HN 0.781 nan 8.150 nan 0.000 0.474 207 L N 2.581 123.752 121.223 -0.087 0.000 2.317 207 L HA 0.751 5.091 4.340 0.000 0.000 0.281 207 L C 0.477 177.333 176.870 -0.023 0.000 1.024 207 L CA -0.391 54.334 54.840 -0.191 0.000 0.810 207 L CB 1.684 43.370 42.059 -0.622 0.000 1.240 207 L HN 0.912 nan 8.230 nan 0.000 0.427 208 S N 1.626 117.394 115.700 0.113 0.000 2.790 208 S HA 0.684 5.154 4.470 0.000 0.000 0.292 208 S C -1.277 173.424 174.600 0.168 0.000 1.197 208 S CA -1.129 57.200 58.200 0.215 0.000 0.851 208 S CB 2.548 65.805 63.200 0.095 0.000 1.217 208 S HN 0.408 nan 8.310 nan 0.000 0.526 209 K N 0.665 121.118 120.400 0.088 0.000 2.385 209 K HA 0.513 4.833 4.320 0.000 0.000 0.248 209 K C -1.743 174.969 176.600 0.187 0.000 0.955 209 K CA -0.530 55.810 56.287 0.089 0.000 0.816 209 K CB 1.786 34.276 32.500 -0.018 0.000 1.250 209 K HN 0.780 nan 8.250 nan 0.000 0.434 210 D N 2.973 123.589 120.400 0.360 0.000 2.317 210 D HA 0.163 4.803 4.640 0.000 0.000 0.234 210 D C -1.488 174.811 176.300 -0.003 0.000 1.112 210 D CA -2.146 51.889 54.000 0.057 0.000 0.840 210 D CB 1.300 42.038 40.800 -0.104 0.000 1.078 210 D HN 0.080 nan 8.370 nan 0.000 0.486 211 P HA -0.081 nan 4.420 nan 0.000 0.222 211 P C 0.196 177.469 177.300 -0.045 0.000 1.147 211 P CA 0.807 63.899 63.100 -0.014 0.000 0.790 211 P CB 0.313 32.007 31.700 -0.010 0.000 0.780 212 N N -0.653 118.003 118.700 -0.073 0.000 2.398 212 N HA -0.001 4.739 4.740 0.000 0.000 0.188 212 N C 0.278 175.710 175.510 -0.129 0.000 1.122 212 N CA 0.031 53.031 53.050 -0.085 0.000 0.866 212 N CB -0.042 38.401 38.487 -0.074 0.000 0.970 212 N HN 0.102 nan 8.380 nan 0.000 0.462 213 E N 0.610 120.684 120.200 -0.211 0.000 2.109 213 E HA 0.208 4.558 4.350 0.000 0.000 0.278 213 E C -0.017 176.443 176.600 -0.232 0.000 0.954 213 E CA -0.259 55.944 56.400 -0.328 0.000 0.779 213 E CB 0.938 30.176 29.700 -0.770 0.000 1.093 213 E HN -0.100 nan 8.360 nan 0.000 0.401 214 K N 2.418 122.743 120.400 -0.126 0.000 2.314 214 K HA 0.191 4.512 4.320 0.000 0.000 0.198 214 K C 0.146 176.747 176.600 0.003 0.000 1.045 214 K CA 0.216 56.476 56.287 -0.045 0.000 0.988 214 K CB 0.266 32.748 32.500 -0.031 0.000 0.783 214 K HN 0.311 nan 8.250 nan 0.000 0.484 215 R N 1.170 121.668 120.500 -0.004 0.000 2.707 215 R HA 0.074 4.414 4.340 0.000 0.000 0.270 215 R C -0.258 176.168 176.300 0.210 0.000 1.083 215 R CA -0.418 55.729 56.100 0.078 0.000 1.182 215 R CB 0.209 30.552 30.300 0.072 0.000 1.084 215 R HN -0.054 nan 8.270 nan 0.000 0.528 216 D N 1.600 122.151 120.400 0.251 0.000 2.401 216 D HA 0.022 4.662 4.640 0.000 0.000 0.254 216 D C -0.556 176.067 176.300 0.539 0.000 1.192 216 D CA 0.577 54.804 54.000 0.379 0.000 0.885 216 D CB 0.295 41.290 40.800 0.325 0.000 1.147 216 D HN 0.546 nan 8.370 nan 0.000 0.478 217 H N 1.544 120.677 119.070 0.106 0.000 2.948 217 H HA 0.521 5.077 4.556 0.000 0.000 0.315 217 H C -1.655 173.055 175.328 -1.029 0.000 1.360 217 H CA -1.140 54.699 56.048 -0.348 0.000 1.125 217 H CB 0.835 30.495 29.762 -0.171 0.000 1.844 217 H HN 0.426 nan 8.280 nan 0.000 0.529 218 M N 2.115 121.069 119.600 -1.078 0.000 2.322 218 M HA 0.454 4.934 4.480 0.000 0.000 0.286 218 M C -2.060 174.132 176.300 -0.180 0.000 1.111 218 M CA -0.749 54.111 55.300 -0.734 0.000 0.941 218 M CB 2.145 34.261 32.600 -0.808 0.000 1.671 218 M HN 0.378 nan 8.290 nan 0.000 0.470 219 V N 5.015 124.890 119.914 -0.064 0.000 2.427 219 V HA 0.603 4.723 4.120 0.000 0.000 0.286 219 V C -0.874 175.224 176.094 0.007 0.000 1.034 219 V CA -0.683 61.609 62.300 -0.013 0.000 0.893 219 V CB 1.536 33.364 31.823 0.008 0.000 0.982 219 V HN 0.767 nan 8.190 nan 0.000 0.452 220 L N 5.885 127.117 121.223 0.015 0.000 2.385 220 L HA 0.678 5.018 4.340 0.000 0.000 0.273 220 L C -1.348 175.497 176.870 -0.042 0.000 0.990 220 L CA -0.285 54.570 54.840 0.025 0.000 0.821 220 L CB 1.721 43.888 42.059 0.180 0.000 1.279 220 L HN 0.500 nan 8.230 nan 0.000 0.412 221 L N 3.851 125.034 121.223 -0.067 0.000 2.381 221 L HA 0.659 5.000 4.340 0.000 0.000 0.274 221 L C -0.954 175.835 176.870 -0.135 0.000 0.988 221 L CA -0.119 54.644 54.840 -0.128 0.000 0.824 221 L CB 1.888 43.877 42.059 -0.118 0.000 1.263 221 L HN 0.728 nan 8.230 nan 0.000 0.410 222 E N 3.974 124.051 120.200 -0.204 0.000 2.317 222 E HA 0.614 4.964 4.350 0.000 0.000 0.270 222 E C -1.537 174.908 176.600 -0.258 0.000 0.885 222 E CA -0.495 55.825 56.400 -0.134 0.000 0.760 222 E CB 2.909 32.574 29.700 -0.057 0.000 1.227 222 E HN 0.376 nan 8.360 nan 0.000 0.434 223 F N 0.457 120.425 119.950 0.030 0.000 2.507 223 F HA 0.683 5.210 4.527 0.000 0.000 0.325 223 F C -0.315 175.506 175.800 0.035 0.000 1.116 223 F CA -0.878 57.147 58.000 0.043 0.000 0.930 223 F CB 2.151 41.177 39.000 0.043 0.000 1.146 223 F HN 0.258 nan 8.300 nan 0.000 0.447 224 V N 2.279 122.331 119.914 0.230 0.000 2.623 224 V HA 0.598 4.719 4.120 0.000 0.000 0.304 224 V C -0.760 175.381 176.094 0.079 0.000 1.054 224 V CA -0.645 61.725 62.300 0.116 0.000 0.882 224 V CB 2.157 34.014 31.823 0.056 0.000 1.002 224 V HN 0.775 nan 8.190 nan 0.000 0.424 225 T N 3.572 118.136 114.554 0.017 0.000 2.928 225 T HA 0.691 5.041 4.350 0.000 0.000 0.296 225 T C 0.029 174.620 174.700 -0.182 0.000 1.000 225 T CA -0.263 61.800 62.100 -0.061 0.000 0.989 225 T CB 1.759 70.614 68.868 -0.022 0.000 1.005 225 T HN 0.990 nan 8.240 nan 0.000 0.442 226 A N 2.488 125.077 122.820 -0.384 0.000 2.407 226 A HA 0.861 5.181 4.320 0.000 0.000 0.248 226 A C 0.320 177.628 177.584 -0.460 0.000 1.082 226 A CA -0.252 51.458 52.037 -0.546 0.000 0.785 226 A CB 0.089 18.328 19.000 -1.269 0.000 1.020 226 A HN 1.251 nan 8.150 nan 0.000 0.489 227 A N -0.167 122.302 122.820 -0.584 0.000 2.599 227 A HA 0.784 5.104 4.320 0.000 0.000 0.290 227 A C 0.494 177.616 177.584 -0.771 0.000 1.101 227 A CA 0.036 51.691 52.037 -0.636 0.000 0.674 227 A CB 0.469 19.096 19.000 -0.622 0.000 1.277 227 A HN 2.632 nan 8.150 nan 0.000 0.419 228 G N -1.052 107.486 108.800 -0.436 0.000 2.192 228 G HA2 -0.079 3.881 3.960 0.000 0.000 0.193 228 G HA3 -0.079 3.881 3.960 0.000 0.000 0.193 228 G C -0.123 174.699 174.900 -0.129 0.000 0.999 228 G CA 0.150 45.113 45.100 -0.229 0.000 0.659 228 G HN 0.997 nan 8.290 nan 0.000 0.503 229 I N 1.873 122.324 120.570 -0.199 0.000 2.406 229 I HA 0.482 4.652 4.170 0.000 0.000 0.290 229 I C 1.141 177.196 176.117 -0.103 0.000 0.999 229 I CA 0.031 61.175 61.300 -0.261 0.000 1.124 229 I CB 2.148 39.801 38.000 -0.578 0.000 1.289 229 I HN 0.181 nan 8.210 nan 0.000 0.441 230 T N 0.407 114.931 114.554 -0.050 0.000 3.091 230 T HA 0.194 4.544 4.350 0.000 0.000 0.277 230 T C 0.460 175.191 174.700 0.051 0.000 0.996 230 T CA -0.286 61.839 62.100 0.042 0.000 0.897 230 T CB -0.317 68.569 68.868 0.029 0.000 1.109 230 T HN 0.613 nan 8.240 nan 0.000 0.534 231 H N 0.000 119.104 119.070 0.057 0.000 2.539 231 H HA 0.000 4.556 4.556 0.000 0.000 0.296 231 H CA 0.000 56.082 56.048 0.057 0.000 1.023 231 H CB 0.000 29.786 29.762 0.040 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496