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 2whv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQVNRLPFFT NHFFDTYLLI SEDTPVGSSV TQLLARDMDN DPLVFGVSGE DATA SEQUENCE EASRFFAVEP DTGVVWLRQP LDRETKSEFT VEFSVSDHQG VITRKVNIQV DATA SEQUENCE GDVNDNAPTF HNQPYSVRIP ENTPVGTPIF IVNATDPDLG AGGSVLYSFQ DATA SEQUENCE PPSPFFAIDS ARGIVTVIQE LDYEVTQAYQ LTVNATDQDK TRPLSTLANL DATA SEQUENCE AIIITDLE 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 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 Q N 2.530 122.330 119.800 -0.000 0.000 2.304 2 Q HA 0.445 4.783 4.340 -0.002 0.000 0.260 2 Q C -0.365 175.635 176.000 0.000 0.000 0.965 2 Q CA -0.243 55.561 55.803 0.000 0.000 0.898 2 Q CB 0.941 29.679 28.738 0.001 0.000 1.196 2 Q HN 0.566 nan 8.270 nan 0.000 0.402 3 V N 0.253 120.168 119.914 0.000 0.000 2.716 3 V HA 0.422 4.541 4.120 -0.002 0.000 0.304 3 V C 0.243 176.338 176.094 0.000 0.000 1.053 3 V CA -1.254 61.045 62.300 -0.000 0.000 0.984 3 V CB 1.513 33.336 31.823 -0.001 0.000 1.021 3 V HN 0.746 nan 8.190 nan 0.000 0.467 4 N N 3.021 121.720 118.700 -0.001 0.000 2.356 4 N HA 0.048 4.787 4.740 -0.002 0.000 0.252 4 N C -0.138 175.372 175.510 -0.001 0.000 1.241 4 N CA 0.441 53.489 53.050 -0.003 0.000 0.861 4 N CB 0.158 38.641 38.487 -0.006 0.000 1.075 4 N HN 0.802 nan 8.380 nan 0.000 0.461 5 R N 3.073 123.574 120.500 0.002 0.000 2.229 5 R HA 0.339 4.678 4.340 -0.002 0.000 0.328 5 R C -0.195 176.107 176.300 0.004 0.000 1.009 5 R CA -0.669 55.440 56.100 0.015 0.000 0.864 5 R CB 0.790 31.110 30.300 0.033 0.000 1.085 5 R HN 0.507 nan 8.270 nan 0.000 0.453 6 L N 5.059 126.287 121.223 0.008 0.000 2.452 6 L HA 0.256 4.595 4.340 -0.002 0.000 0.267 6 L C -1.625 175.239 176.870 -0.010 0.000 1.188 6 L CA -1.735 53.093 54.840 -0.019 0.000 0.821 6 L CB 0.334 42.382 42.059 -0.018 0.000 1.102 6 L HN 0.353 nan 8.230 nan 0.000 0.470 7 P HA 0.168 nan 4.420 nan 0.000 0.274 7 P C -1.254 175.968 177.300 -0.130 0.000 1.237 7 P CA -0.055 62.909 63.100 -0.227 0.000 0.793 7 P CB 0.611 32.096 31.700 -0.358 0.000 0.977 8 F N -1.536 118.289 119.950 -0.208 0.000 2.565 8 F HA 0.597 5.122 4.527 -0.002 0.000 0.313 8 F C -0.620 175.063 175.800 -0.195 0.000 1.091 8 F CA -1.691 56.189 58.000 -0.200 0.000 0.915 8 F CB 0.546 39.491 39.000 -0.091 0.000 1.208 8 F HN -0.002 nan 8.300 nan 0.000 0.453 9 F N 0.997 120.987 119.950 0.066 0.000 2.506 9 F HA 0.322 4.847 4.527 -0.002 0.000 0.351 9 F C 1.582 177.447 175.800 0.108 0.000 1.136 9 F CA 0.372 58.386 58.000 0.023 0.000 1.298 9 F CB 1.204 40.098 39.000 -0.176 0.000 1.145 9 F HN 0.758 nan 8.300 nan 0.000 0.593 10 T N -2.097 112.624 114.554 0.278 0.000 3.084 10 T HA 0.224 4.573 4.350 -0.002 0.000 0.270 10 T C 0.054 174.789 174.700 0.057 0.000 1.008 10 T CA -0.570 61.640 62.100 0.183 0.000 0.900 10 T CB -0.845 68.079 68.868 0.094 0.000 1.084 10 T HN 0.391 nan 8.240 nan 0.000 0.538 11 N N 2.411 121.121 118.700 0.016 0.000 2.468 11 N HA 0.151 4.890 4.740 -0.002 0.000 0.265 11 N C 0.710 176.072 175.510 -0.247 0.000 1.199 11 N CA -0.278 52.550 53.050 -0.370 0.000 0.928 11 N CB 0.447 38.227 38.487 -1.178 0.000 1.059 11 N HN 0.162 nan 8.380 nan 0.000 0.467 12 H N 1.645 120.577 119.070 -0.229 0.000 2.489 12 H HA -0.112 4.443 4.556 -0.002 0.000 0.293 12 H C 1.448 176.710 175.328 -0.110 0.000 1.066 12 H CA 0.789 56.773 56.048 -0.107 0.000 1.305 12 H CB -0.214 29.523 29.762 -0.043 0.000 1.386 12 H HN 0.706 nan 8.280 nan 0.000 0.551 13 F N -1.611 118.348 119.950 0.015 0.000 2.451 13 F HA -0.002 4.524 4.527 -0.002 0.000 0.299 13 F C 1.799 177.524 175.800 -0.124 0.000 1.101 13 F CA 0.058 57.982 58.000 -0.128 0.000 1.436 13 F CB -1.395 37.454 39.000 -0.252 0.000 1.074 13 F HN -0.130 nan 8.300 nan 0.000 0.553 14 F N 1.721 121.657 119.950 -0.023 0.000 2.202 14 F HA -0.145 4.380 4.527 -0.002 0.000 0.301 14 F C 1.928 177.785 175.800 0.095 0.000 1.082 14 F CA 1.571 59.621 58.000 0.082 0.000 1.313 14 F CB -0.628 38.340 39.000 -0.054 0.000 1.024 14 F HN 0.045 nan 8.300 nan 0.000 0.495 15 D N -1.200 119.336 120.400 0.227 0.000 2.347 15 D HA -0.011 4.628 4.640 -0.002 0.000 0.213 15 D C 1.777 178.154 176.300 0.130 0.000 0.985 15 D CA 1.374 55.465 54.000 0.150 0.000 0.879 15 D CB -0.072 40.782 40.800 0.091 0.000 0.919 15 D HN 0.378 nan 8.370 nan 0.000 0.526 16 T N -2.172 112.463 114.554 0.135 0.000 2.614 16 T HA 0.342 4.690 4.350 -0.002 0.000 0.163 16 T C -0.233 174.606 174.700 0.233 0.000 0.806 16 T CA -0.403 61.784 62.100 0.145 0.000 1.020 16 T CB 0.678 69.560 68.868 0.024 0.000 2.539 16 T HN 0.109 nan 8.240 nan 0.000 0.380 17 Y N -0.409 119.932 120.300 0.068 0.000 2.641 17 Y HA 0.789 5.337 4.550 -0.002 0.000 0.333 17 Y C -2.191 173.684 175.900 -0.041 0.000 1.174 17 Y CA -1.883 56.226 58.100 0.015 0.000 1.057 17 Y CB 0.722 39.184 38.460 0.003 0.000 1.322 17 Y HN 0.520 nan 8.280 nan 0.000 0.457 18 L N 3.095 124.329 121.223 0.018 0.000 2.309 18 L HA 0.638 4.977 4.340 -0.002 0.000 0.282 18 L C -1.216 175.698 176.870 0.074 0.000 1.036 18 L CA -0.849 53.892 54.840 -0.164 0.000 0.806 18 L CB 1.494 43.294 42.059 -0.430 0.000 1.220 18 L HN 0.758 nan 8.230 nan 0.000 0.429 19 L N 6.143 127.389 121.223 0.038 0.000 2.287 19 L HA 0.617 4.955 4.340 -0.002 0.000 0.287 19 L C -0.979 175.912 176.870 0.035 0.000 1.022 19 L CA 0.100 55.009 54.840 0.115 0.000 0.814 19 L CB 0.924 43.075 42.059 0.154 0.000 1.217 19 L HN 0.464 nan 8.230 nan 0.000 0.420 20 I N 3.777 124.381 120.570 0.057 0.000 2.447 20 I HA 0.271 4.440 4.170 -0.002 0.000 0.287 20 I C 0.090 176.247 176.117 0.067 0.000 1.023 20 I CA -0.611 60.723 61.300 0.056 0.000 1.083 20 I CB 1.944 39.996 38.000 0.087 0.000 1.245 20 I HN 0.588 nan 8.210 nan 0.000 0.434 21 S N 4.168 119.899 115.700 0.052 0.000 2.549 21 S HA -0.008 4.461 4.470 -0.002 0.000 0.286 21 S C 1.430 176.061 174.600 0.052 0.000 1.314 21 S CA -0.182 58.046 58.200 0.047 0.000 1.062 21 S CB 0.534 63.756 63.200 0.036 0.000 0.865 21 S HN 0.807 nan 8.310 nan 0.000 0.498 22 E N 2.694 122.922 120.200 0.046 0.000 2.265 22 E HA -0.188 4.161 4.350 -0.002 0.000 0.196 22 E C 0.618 177.246 176.600 0.046 0.000 0.996 22 E CA 1.409 57.838 56.400 0.048 0.000 0.832 22 E CB -0.250 29.472 29.700 0.037 0.000 0.756 22 E HN 0.790 nan 8.360 nan 0.000 0.491 23 D N 0.934 121.357 120.400 0.038 0.000 2.325 23 D HA -0.026 4.612 4.640 -0.002 0.000 0.225 23 D C -0.179 176.144 176.300 0.039 0.000 1.096 23 D CA -0.103 53.918 54.000 0.036 0.000 0.844 23 D CB -0.368 40.448 40.800 0.027 0.000 0.925 23 D HN -0.132 nan 8.370 nan 0.000 0.513 24 T N 3.246 117.829 114.554 0.047 0.000 2.831 24 T HA 0.158 4.507 4.350 -0.002 0.000 0.291 24 T C -2.313 172.421 174.700 0.057 0.000 0.981 24 T CA -0.631 61.501 62.100 0.053 0.000 1.174 24 T CB 0.787 69.695 68.868 0.067 0.000 0.929 24 T HN 0.151 nan 8.240 nan 0.000 0.532 25 P HA 0.186 nan 4.420 nan 0.000 0.271 25 P C -0.197 177.148 177.300 0.074 0.000 1.216 25 P CA -0.576 62.555 63.100 0.051 0.000 0.776 25 P CB 0.357 32.078 31.700 0.036 0.000 0.881 26 V N 2.951 122.912 119.914 0.079 0.000 2.644 26 V HA 0.187 4.306 4.120 -0.002 0.000 0.305 26 V C 1.721 177.889 176.094 0.124 0.000 1.053 26 V CA 2.243 64.614 62.300 0.119 0.000 1.186 26 V CB -0.479 31.403 31.823 0.099 0.000 0.895 26 V HN 1.069 nan 8.190 nan 0.000 0.490 27 G N 3.664 112.598 108.800 0.223 0.000 2.238 27 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.217 27 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.217 27 G C 0.352 175.305 174.900 0.088 0.000 0.996 27 G CA 0.051 45.201 45.100 0.083 0.000 0.632 27 G HN 0.750 nan 8.290 nan 0.000 0.503 28 S N 0.545 116.333 115.700 0.147 0.000 2.564 28 S HA 0.522 4.990 4.470 -0.002 0.000 0.278 28 S C 0.671 175.381 174.600 0.182 0.000 1.333 28 S CA 0.595 58.864 58.200 0.114 0.000 1.048 28 S CB 1.601 64.857 63.200 0.093 0.000 0.900 28 S HN 0.926 nan 8.310 nan 0.000 0.505 29 S N 1.665 117.436 115.700 0.117 0.000 2.510 29 S HA 0.137 4.605 4.470 -0.002 0.000 0.279 29 S C 1.060 175.706 174.600 0.078 0.000 1.284 29 S CA -0.635 57.636 58.200 0.119 0.000 1.059 29 S CB 0.063 63.293 63.200 0.050 0.000 0.901 29 S HN 0.653 nan 8.310 nan 0.000 0.491 30 V N 2.486 122.442 119.914 0.069 0.000 3.431 30 V HA 0.418 4.537 4.120 -0.002 0.000 0.253 30 V C 0.837 176.867 176.094 -0.106 0.000 1.184 30 V CA 0.797 63.095 62.300 -0.004 0.000 1.104 30 V CB -0.402 31.434 31.823 0.022 0.000 0.799 30 V HN 0.823 nan 8.190 nan 0.000 0.462 31 T N -0.806 113.674 114.554 -0.123 0.000 2.663 31 T HA 0.317 4.665 4.350 -0.002 0.000 0.305 31 T C -2.194 172.428 174.700 -0.129 0.000 1.660 31 T CA -0.390 61.616 62.100 -0.156 0.000 0.976 31 T CB 1.840 70.516 68.868 -0.321 0.000 1.705 31 T HN 0.539 nan 8.240 nan 0.000 0.494 32 Q N 2.024 121.766 119.800 -0.098 0.000 2.310 32 Q HA 0.604 4.943 4.340 -0.002 0.000 0.270 32 Q C -1.047 174.864 176.000 -0.148 0.000 1.025 32 Q CA -0.717 55.002 55.803 -0.140 0.000 0.772 32 Q CB 1.235 29.905 28.738 -0.113 0.000 1.253 32 Q HN 0.671 nan 8.270 nan 0.000 0.450 33 L N 4.777 125.823 121.223 -0.295 0.000 2.455 33 L HA 0.226 4.565 4.340 -0.002 0.000 0.272 33 L C -0.441 176.275 176.870 -0.257 0.000 1.174 33 L CA 0.192 54.883 54.840 -0.247 0.000 0.869 33 L CB 0.137 41.980 42.059 -0.360 0.000 1.130 33 L HN 0.515 nan 8.230 nan 0.000 0.474 34 L N 3.656 124.900 121.223 0.034 0.000 2.365 34 L HA 0.877 5.216 4.340 -0.002 0.000 0.273 34 L C -0.185 176.824 176.870 0.231 0.000 1.000 34 L CA -0.403 54.479 54.840 0.071 0.000 0.819 34 L CB 1.868 43.923 42.059 -0.007 0.000 1.284 34 L HN 0.757 nan 8.230 nan 0.000 0.418 35 A N 2.626 125.540 122.820 0.156 0.000 2.606 35 A HA 0.904 5.223 4.320 -0.002 0.000 0.293 35 A C -1.524 175.921 177.584 -0.231 0.000 1.082 35 A CA -0.662 51.339 52.037 -0.060 0.000 0.685 35 A CB 2.306 21.215 19.000 -0.152 0.000 1.284 35 A HN 0.622 nan 8.150 nan 0.000 0.408 36 R N 0.774 120.934 120.500 -0.566 0.000 2.686 36 R HA 0.628 4.966 4.340 -0.002 0.000 0.286 36 R C -2.009 173.892 176.300 -0.665 0.000 0.969 36 R CA -0.322 55.414 56.100 -0.605 0.000 0.898 36 R CB 1.680 31.545 30.300 -0.725 0.000 1.183 36 R HN 0.726 nan 8.270 nan 0.000 0.456 37 D N 4.718 124.905 120.400 -0.355 0.000 2.620 37 D HA 0.187 4.826 4.640 -0.002 0.000 0.252 37 D C 0.427 176.660 176.300 -0.113 0.000 1.207 37 D CA -0.319 53.548 54.000 -0.222 0.000 0.884 37 D CB 1.398 42.088 40.800 -0.183 0.000 1.262 37 D HN 0.703 nan 8.370 nan 0.000 0.552 38 M N 1.485 121.064 119.600 -0.036 0.000 2.446 38 M HA -0.075 4.403 4.480 -0.002 0.000 0.263 38 M C 0.585 176.883 176.300 -0.004 0.000 1.066 38 M CA 1.030 56.337 55.300 0.011 0.000 1.087 38 M CB 0.213 32.855 32.600 0.070 0.000 1.406 38 M HN 0.241 nan 8.290 nan 0.000 0.459 39 D N -0.350 120.039 120.400 -0.018 0.000 2.339 39 D HA -0.014 4.624 4.640 -0.002 0.000 0.217 39 D C 0.220 176.506 176.300 -0.023 0.000 1.050 39 D CA 0.248 54.238 54.000 -0.016 0.000 0.856 39 D CB -0.253 40.538 40.800 -0.016 0.000 0.922 39 D HN 0.252 nan 8.370 nan 0.000 0.518 40 N N 1.957 120.635 118.700 -0.036 0.000 2.721 40 N HA -0.148 4.591 4.740 -0.002 0.000 0.249 40 N C -1.187 174.302 175.510 -0.036 0.000 1.072 40 N CA 0.412 53.439 53.050 -0.039 0.000 0.710 40 N CB -0.869 37.604 38.487 -0.023 0.000 0.993 40 N HN 0.129 nan 8.380 nan 0.000 0.547 41 D N 0.335 120.708 120.400 -0.046 0.000 2.414 41 D HA 0.175 4.814 4.640 -0.002 0.000 0.242 41 D C -1.957 174.314 176.300 -0.049 0.000 1.129 41 D CA -0.662 53.317 54.000 -0.036 0.000 0.885 41 D CB 0.350 41.123 40.800 -0.045 0.000 1.198 41 D HN 0.237 nan 8.370 nan 0.000 0.437 42 P HA 0.113 nan 4.420 nan 0.000 0.268 42 P C -0.403 176.836 177.300 -0.100 0.000 1.205 42 P CA 0.057 63.150 63.100 -0.012 0.000 0.771 42 P CB 0.588 32.323 31.700 0.058 0.000 0.858 43 L N 2.418 123.539 121.223 -0.170 0.000 2.334 43 L HA 0.679 5.018 4.340 -0.002 0.000 0.273 43 L C 0.215 176.846 176.870 -0.398 0.000 1.013 43 L CA -1.255 53.353 54.840 -0.388 0.000 0.816 43 L CB 1.987 43.736 42.059 -0.517 0.000 1.278 43 L HN 0.171 nan 8.230 nan 0.000 0.431 44 V N -1.231 118.363 119.914 -0.533 0.000 2.680 44 V HA 0.639 4.757 4.120 -0.002 0.000 0.309 44 V C -0.977 174.854 176.094 -0.438 0.000 1.052 44 V CA -0.580 61.525 62.300 -0.325 0.000 0.908 44 V CB 1.804 33.534 31.823 -0.154 0.000 1.001 44 V HN 0.481 nan 8.190 nan 0.000 0.431 45 F N 2.172 122.140 119.950 0.030 0.000 2.538 45 F HA 1.002 5.527 4.527 -0.002 0.000 0.325 45 F C 0.863 176.741 175.800 0.131 0.000 1.066 45 F CA 0.229 58.286 58.000 0.096 0.000 0.946 45 F CB 2.516 41.584 39.000 0.113 0.000 1.199 45 F HN 1.044 nan 8.300 nan 0.000 0.473 46 G N 0.083 109.126 108.800 0.405 0.000 2.645 46 G HA2 0.548 4.506 3.960 -0.002 0.000 0.292 46 G HA3 0.548 4.506 3.960 -0.002 0.000 0.292 46 G C -2.354 172.787 174.900 0.402 0.000 1.415 46 G CA -0.781 44.509 45.100 0.317 0.000 0.785 46 G HN 0.659 nan 8.290 nan 0.000 0.483 47 V N -0.034 120.052 119.914 0.286 0.000 2.769 47 V HA 0.898 5.017 4.120 -0.002 0.000 0.312 47 V C -0.113 176.039 176.094 0.096 0.000 1.061 47 V CA 0.257 62.677 62.300 0.200 0.000 0.931 47 V CB 1.915 33.831 31.823 0.155 0.000 1.010 47 V HN 1.706 nan 8.190 nan 0.000 0.433 48 S N 3.594 119.316 115.700 0.037 0.000 2.661 48 S HA 1.012 5.481 4.470 -0.002 0.000 0.285 48 S C -0.227 174.381 174.600 0.014 0.000 1.138 48 S CA -0.182 58.039 58.200 0.036 0.000 0.855 48 S CB 1.543 64.773 63.200 0.050 0.000 1.136 48 S HN 2.662 nan 8.310 nan 0.000 0.484 49 G N 0.510 109.327 108.800 0.028 0.000 2.911 49 G HA2 -0.042 3.916 3.960 -0.002 0.000 0.686 49 G HA3 -0.042 3.916 3.960 -0.002 0.000 0.686 49 G C 0.013 174.942 174.900 0.048 0.000 1.136 49 G CA 0.005 45.127 45.100 0.036 0.000 0.764 49 G HN 0.984 nan 8.290 nan 0.000 0.626 50 E N 0.468 120.698 120.200 0.050 0.000 2.038 50 E HA -0.191 4.158 4.350 -0.002 0.000 0.195 50 E C 1.951 178.593 176.600 0.070 0.000 1.000 50 E CA 1.716 58.143 56.400 0.046 0.000 0.803 50 E CB -0.006 29.718 29.700 0.041 0.000 0.750 50 E HN 0.698 nan 8.360 nan 0.000 0.448 51 E N -0.242 120.034 120.200 0.127 0.000 2.028 51 E HA -0.199 4.149 4.350 -0.002 0.000 0.191 51 E C 2.017 178.804 176.600 0.312 0.000 0.988 51 E CA 0.977 57.525 56.400 0.245 0.000 0.799 51 E CB -0.202 29.672 29.700 0.290 0.000 0.755 51 E HN 0.337 nan 8.360 nan 0.000 0.447 52 A N 0.526 123.489 122.820 0.238 0.000 1.908 52 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 52 A C 2.341 180.027 177.584 0.170 0.000 1.181 52 A CA 2.035 54.206 52.037 0.224 0.000 0.627 52 A CB -0.585 18.459 19.000 0.072 0.000 0.818 52 A HN 0.286 nan 8.150 nan 0.000 0.445 53 S N -1.262 114.484 115.700 0.076 0.000 2.453 53 S HA -0.067 4.402 4.470 -0.002 0.000 0.231 53 S C 1.960 176.520 174.600 -0.067 0.000 1.005 53 S CA 0.940 59.148 58.200 0.012 0.000 0.949 53 S CB -0.227 62.978 63.200 0.008 0.000 0.774 53 S HN 0.658 nan 8.310 nan 0.000 0.510 54 R N 0.143 120.592 120.500 -0.085 0.000 2.073 54 R HA 0.022 4.361 4.340 -0.002 0.000 0.229 54 R C 1.411 177.441 176.300 -0.450 0.000 1.120 54 R CA 1.276 57.221 56.100 -0.258 0.000 0.967 54 R CB -0.199 29.919 30.300 -0.302 0.000 0.862 54 R HN 0.397 nan 8.270 nan 0.000 0.436 55 F N -0.825 118.902 119.950 -0.371 0.000 2.473 55 F HA 0.193 4.719 4.527 -0.002 0.000 0.294 55 F C 0.209 175.386 175.800 -1.038 0.000 1.103 55 F CA 0.298 57.837 58.000 -0.769 0.000 1.442 55 F CB 0.326 38.625 39.000 -1.168 0.000 1.097 55 F HN -0.144 nan 8.300 nan 0.000 0.547 56 F N -0.505 119.357 119.950 -0.146 0.000 2.563 56 F HA 0.704 5.230 4.527 -0.002 0.000 0.316 56 F C 0.022 175.601 175.800 -0.368 0.000 1.076 56 F CA -1.590 56.258 58.000 -0.253 0.000 0.921 56 F CB 1.190 40.096 39.000 -0.156 0.000 1.209 56 F HN -0.286 nan 8.300 nan 0.000 0.462 57 A N 1.089 123.632 122.820 -0.462 0.000 2.469 57 A HA 0.921 5.239 4.320 -0.002 0.000 0.299 57 A C -1.794 175.532 177.584 -0.430 0.000 1.098 57 A CA -0.802 50.870 52.037 -0.609 0.000 0.737 57 A CB 1.757 20.018 19.000 -1.233 0.000 1.312 57 A HN 0.542 nan 8.150 nan 0.000 0.414 58 V N 1.465 121.324 119.914 -0.090 0.000 2.638 58 V HA 0.346 4.465 4.120 -0.002 0.000 0.306 58 V C -0.272 175.946 176.094 0.207 0.000 1.052 58 V CA -0.740 61.613 62.300 0.088 0.000 0.885 58 V CB 1.753 33.674 31.823 0.164 0.000 0.999 58 V HN 0.929 nan 8.190 nan 0.000 0.424 59 E N 6.059 126.414 120.200 0.258 0.000 2.351 59 E HA 0.154 4.502 4.350 -0.002 0.000 0.266 59 E C -1.841 174.892 176.600 0.220 0.000 1.031 59 E CA -1.719 54.828 56.400 0.244 0.000 0.911 59 E CB 1.868 31.682 29.700 0.190 0.000 0.986 59 E HN 0.339 nan 8.360 nan 0.000 0.446 60 P HA -0.103 nan 4.420 nan 0.000 0.217 60 P C 0.406 177.876 177.300 0.284 0.000 1.150 60 P CA 1.047 64.288 63.100 0.235 0.000 0.832 60 P CB 0.446 32.248 31.700 0.169 0.000 0.787 61 D N -1.896 118.639 120.400 0.225 0.000 2.201 61 D HA -0.048 4.590 4.640 -0.002 0.000 0.209 61 D C 1.905 178.359 176.300 0.257 0.000 0.961 61 D CA 1.725 55.857 54.000 0.219 0.000 0.861 61 D CB -0.661 40.220 40.800 0.135 0.000 0.997 61 D HN 0.257 nan 8.370 nan 0.000 0.486 62 T N -2.673 111.974 114.554 0.154 0.000 3.054 62 T HA 0.248 4.597 4.350 -0.002 0.000 0.259 62 T C 1.770 176.371 174.700 -0.165 0.000 1.092 62 T CA 1.042 63.168 62.100 0.043 0.000 1.121 62 T CB 0.369 69.246 68.868 0.016 0.000 0.912 62 T HN 0.195 nan 8.240 nan 0.000 0.489 63 G N 0.925 109.594 108.800 -0.218 0.000 2.159 63 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.256 63 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.256 63 G C 0.107 174.795 174.900 -0.354 0.000 0.977 63 G CA 0.010 44.692 45.100 -0.696 0.000 0.652 63 G HN 0.727 nan 8.290 nan 0.000 0.531 64 V N 1.017 120.852 119.914 -0.130 0.000 2.529 64 V HA 0.329 4.448 4.120 -0.002 0.000 0.292 64 V C 1.065 177.184 176.094 0.043 0.000 1.028 64 V CA -0.057 62.220 62.300 -0.038 0.000 1.074 64 V CB 1.521 33.367 31.823 0.040 0.000 0.958 64 V HN 0.289 nan 8.190 nan 0.000 0.481 65 V N 6.462 126.359 119.914 -0.029 0.000 2.407 65 V HA 0.468 4.587 4.120 -0.002 0.000 0.278 65 V C -0.090 176.100 176.094 0.160 0.000 1.037 65 V CA -0.470 61.821 62.300 -0.014 0.000 0.900 65 V CB 1.063 32.767 31.823 -0.198 0.000 0.983 65 V HN 0.969 nan 8.190 nan 0.000 0.459 66 W N 4.492 125.841 121.300 0.081 0.000 2.950 66 W HA 0.696 5.355 4.660 -0.002 0.000 0.340 66 W C -1.528 175.081 176.519 0.149 0.000 1.139 66 W CA -1.764 55.634 57.345 0.089 0.000 1.188 66 W CB 1.599 31.085 29.460 0.043 0.000 1.426 66 W HN 0.431 nan 8.180 nan 0.000 0.531 67 L N 3.761 125.205 121.223 0.369 0.000 2.361 67 L HA 0.262 4.601 4.340 -0.002 0.000 0.278 67 L C 1.442 178.394 176.870 0.137 0.000 1.113 67 L CA 0.396 55.330 54.840 0.156 0.000 0.849 67 L CB 0.698 42.848 42.059 0.152 0.000 1.155 67 L HN 0.711 nan 8.230 nan 0.000 0.452 68 R N 1.948 122.351 120.500 -0.162 0.000 2.225 68 R HA 0.238 4.577 4.340 -0.002 0.000 0.194 68 R C -0.167 176.078 176.300 -0.092 0.000 0.957 68 R CA 0.248 56.255 56.100 -0.155 0.000 1.042 68 R CB 0.495 30.546 30.300 -0.414 0.000 1.004 68 R HN 0.634 nan 8.270 nan 0.000 0.509 69 Q N 0.320 120.029 119.800 -0.151 0.000 2.421 69 Q HA 0.405 4.744 4.340 -0.002 0.000 0.280 69 Q C -2.693 173.324 176.000 0.028 0.000 1.085 69 Q CA -2.456 53.273 55.803 -0.123 0.000 0.807 69 Q CB 2.294 30.791 28.738 -0.401 0.000 1.405 69 Q HN 0.013 nan 8.270 nan 0.000 0.419 70 P HA 0.119 nan 4.420 nan 0.000 0.268 70 P C -0.354 177.054 177.300 0.181 0.000 1.205 70 P CA 0.158 63.316 63.100 0.097 0.000 0.771 70 P CB 0.485 32.229 31.700 0.072 0.000 0.858 71 L N 2.261 123.559 121.223 0.125 0.000 2.416 71 L HA 0.549 4.887 4.340 -0.002 0.000 0.262 71 L C 0.455 177.377 176.870 0.087 0.000 1.093 71 L CA -0.120 54.785 54.840 0.108 0.000 0.801 71 L CB 0.653 42.753 42.059 0.068 0.000 1.191 71 L HN 0.337 nan 8.230 nan 0.000 0.459 72 D N -0.242 120.195 120.400 0.061 0.000 2.354 72 D HA 0.130 4.769 4.640 -0.002 0.000 0.230 72 D C 0.384 176.686 176.300 0.003 0.000 1.361 72 D CA -0.501 53.521 54.000 0.037 0.000 0.992 72 D CB 1.059 41.887 40.800 0.046 0.000 1.409 72 D HN 0.380 nan 8.370 nan 0.000 0.573 73 R N 1.943 122.444 120.500 0.001 0.000 2.127 73 R HA -0.148 4.191 4.340 -0.002 0.000 0.238 73 R C 0.672 176.948 176.300 -0.039 0.000 1.134 73 R CA 1.465 57.551 56.100 -0.023 0.000 0.975 73 R CB 0.355 30.647 30.300 -0.013 0.000 0.865 73 R HN 0.337 nan 8.270 nan 0.000 0.447 74 E N -1.028 119.159 120.200 -0.022 0.000 2.268 74 E HA -0.077 4.272 4.350 -0.002 0.000 0.195 74 E C 1.559 178.142 176.600 -0.028 0.000 0.995 74 E CA 1.511 57.897 56.400 -0.022 0.000 0.836 74 E CB 0.133 29.828 29.700 -0.008 0.000 0.763 74 E HN 0.309 nan 8.360 nan 0.000 0.491 75 T N -0.547 113.990 114.554 -0.029 0.000 2.983 75 T HA 0.103 4.452 4.350 -0.002 0.000 0.250 75 T C 0.604 175.251 174.700 -0.088 0.000 1.037 75 T CA 0.389 62.468 62.100 -0.034 0.000 1.142 75 T CB 0.294 69.163 68.868 0.002 0.000 0.876 75 T HN -0.105 nan 8.240 nan 0.000 0.455 76 K N 1.278 121.595 120.400 -0.138 0.000 2.619 76 K HA 0.302 4.620 4.320 -0.002 0.000 0.251 76 K C 0.375 176.813 176.600 -0.270 0.000 0.987 76 K CA -0.224 55.899 56.287 -0.274 0.000 0.844 76 K CB 1.296 33.520 32.500 -0.460 0.000 1.237 76 K HN 0.044 nan 8.250 nan 0.000 0.447 77 S N 2.381 117.942 115.700 -0.232 0.000 2.517 77 S HA 0.067 4.535 4.470 -0.002 0.000 0.214 77 S C 0.018 174.527 174.600 -0.151 0.000 0.991 77 S CA 0.080 58.191 58.200 -0.148 0.000 0.906 77 S CB -0.318 62.815 63.200 -0.112 0.000 0.789 77 S HN 0.707 nan 8.310 nan 0.000 0.513 78 E N -0.850 119.183 120.200 -0.279 0.000 2.407 78 E HA 0.625 4.973 4.350 -0.002 0.000 0.279 78 E C -1.827 174.520 176.600 -0.421 0.000 1.012 78 E CA -1.108 55.175 56.400 -0.195 0.000 0.800 78 E CB 0.687 30.315 29.700 -0.121 0.000 1.276 78 E HN 0.169 nan 8.360 nan 0.000 0.452 79 F N 0.041 119.955 119.950 -0.061 0.000 2.576 79 F HA 0.469 4.995 4.527 -0.002 0.000 0.313 79 F C -0.289 175.477 175.800 -0.057 0.000 1.078 79 F CA -0.825 57.146 58.000 -0.048 0.000 0.921 79 F CB 2.921 41.923 39.000 0.004 0.000 1.232 79 F HN 0.319 nan 8.300 nan 0.000 0.459 80 T N 2.700 117.334 114.554 0.133 0.000 2.788 80 T HA 0.570 4.919 4.350 -0.002 0.000 0.296 80 T C -0.779 173.933 174.700 0.021 0.000 1.009 80 T CA -0.471 61.663 62.100 0.056 0.000 0.949 80 T CB 0.934 69.822 68.868 0.034 0.000 0.946 80 T HN 0.255 nan 8.240 nan 0.000 0.453 81 V N 3.616 123.471 119.914 -0.098 0.000 2.495 81 V HA 0.424 4.542 4.120 -0.002 0.000 0.298 81 V C 0.096 175.961 176.094 -0.382 0.000 1.031 81 V CA -0.934 61.187 62.300 -0.300 0.000 0.871 81 V CB 1.893 33.352 31.823 -0.606 0.000 0.988 81 V HN 0.819 nan 8.190 nan 0.000 0.432 82 E N 3.521 123.529 120.200 -0.320 0.000 2.115 82 E HA 0.500 4.849 4.350 -0.002 0.000 0.282 82 E C -1.563 174.880 176.600 -0.261 0.000 0.987 82 E CA -0.436 55.852 56.400 -0.186 0.000 0.797 82 E CB 0.749 30.426 29.700 -0.037 0.000 1.086 82 E HN 0.472 nan 8.360 nan 0.000 0.397 83 F N 1.930 121.970 119.950 0.150 0.000 2.458 83 F HA 0.382 4.908 4.527 -0.002 0.000 0.330 83 F C 0.532 176.549 175.800 0.362 0.000 1.082 83 F CA -0.641 57.485 58.000 0.210 0.000 0.995 83 F CB 1.940 41.038 39.000 0.164 0.000 1.170 83 F HN 0.361 nan 8.300 nan 0.000 0.478 84 S N 1.148 117.233 115.700 0.642 0.000 2.568 84 S HA 0.867 5.335 4.470 -0.002 0.000 0.293 84 S C -1.359 173.485 174.600 0.406 0.000 1.089 84 S CA -0.791 57.692 58.200 0.472 0.000 0.945 84 S CB 1.864 65.207 63.200 0.238 0.000 1.077 84 S HN 0.688 nan 8.310 nan 0.000 0.485 85 V N 1.082 120.995 119.914 -0.002 0.000 2.760 85 V HA 0.851 4.970 4.120 -0.002 0.000 0.309 85 V C -0.927 174.944 176.094 -0.371 0.000 1.077 85 V CA -0.083 61.974 62.300 -0.405 0.000 0.910 85 V CB 2.011 33.333 31.823 -0.836 0.000 1.008 85 V HN 1.214 nan 8.190 nan 0.000 0.424 86 S N 3.031 118.472 115.700 -0.432 0.000 2.541 86 S HA 0.560 5.029 4.470 -0.002 0.000 0.280 86 S C -0.468 173.867 174.600 -0.443 0.000 1.112 86 S CA -0.069 57.922 58.200 -0.348 0.000 0.925 86 S CB 1.866 64.900 63.200 -0.277 0.000 1.067 86 S HN 1.012 nan 8.310 nan 0.000 0.479 87 D N 1.974 122.180 120.400 -0.324 0.000 2.388 87 D HA 0.191 4.830 4.640 -0.002 0.000 0.221 87 D C 0.442 176.637 176.300 -0.176 0.000 1.133 87 D CA -0.135 53.698 54.000 -0.279 0.000 0.831 87 D CB -0.516 40.189 40.800 -0.159 0.000 0.962 87 D HN 0.707 nan 8.370 nan 0.000 0.502 88 H N -0.771 118.252 119.070 -0.078 0.000 3.641 88 H HA -0.175 4.379 4.556 -0.002 0.000 0.193 88 H C 0.664 175.969 175.328 -0.039 0.000 1.013 88 H CA 1.520 57.538 56.048 -0.050 0.000 1.212 88 H CB -1.425 28.311 29.762 -0.042 0.000 1.089 88 H HN 0.431 nan 8.280 nan 0.000 0.339 89 Q N -0.100 119.718 119.800 0.031 0.000 2.431 89 Q HA 0.349 4.688 4.340 -0.002 0.000 0.244 89 Q C 1.282 177.279 176.000 -0.005 0.000 0.880 89 Q CA 0.768 56.581 55.803 0.016 0.000 0.954 89 Q CB 1.773 30.515 28.738 0.006 0.000 1.105 89 Q HN 0.342 nan 8.270 nan 0.000 0.558 90 G N -0.010 108.770 108.800 -0.032 0.000 2.690 90 G HA2 0.519 4.477 3.960 -0.002 0.000 0.293 90 G HA3 0.519 4.477 3.960 -0.002 0.000 0.293 90 G C -1.578 173.284 174.900 -0.063 0.000 1.399 90 G CA -0.399 44.681 45.100 -0.035 0.000 0.890 90 G HN -0.062 nan 8.290 nan 0.000 0.485 91 V N 1.939 121.827 119.914 -0.043 0.000 2.417 91 V HA 0.480 4.598 4.120 -0.002 0.000 0.291 91 V C -0.368 175.708 176.094 -0.030 0.000 1.024 91 V CA -0.841 61.429 62.300 -0.049 0.000 0.861 91 V CB 1.420 33.235 31.823 -0.014 0.000 0.985 91 V HN 0.557 nan 8.190 nan 0.000 0.436 92 I N 4.458 124.996 120.570 -0.053 0.000 2.412 92 I HA 0.585 4.754 4.170 -0.002 0.000 0.296 92 I C 0.372 176.541 176.117 0.085 0.000 0.987 92 I CA 0.055 61.345 61.300 -0.016 0.000 1.180 92 I CB 2.184 40.135 38.000 -0.083 0.000 1.340 92 I HN 0.833 nan 8.210 nan 0.000 0.455 93 T N 4.786 119.427 114.554 0.144 0.000 2.907 93 T HA 0.760 5.108 4.350 -0.002 0.000 0.292 93 T C -0.381 174.441 174.700 0.203 0.000 1.043 93 T CA -0.923 61.321 62.100 0.241 0.000 1.003 93 T CB 2.684 71.644 68.868 0.154 0.000 1.084 93 T HN 0.605 nan 8.240 nan 0.000 0.483 94 R N 0.835 121.451 120.500 0.195 0.000 2.740 94 R HA 0.495 4.834 4.340 -0.002 0.000 0.273 94 R C -0.929 175.479 176.300 0.180 0.000 0.998 94 R CA -1.029 55.092 56.100 0.034 0.000 0.900 94 R CB 2.661 32.696 30.300 -0.442 0.000 1.223 94 R HN 0.615 nan 8.270 nan 0.000 0.466 95 K N 1.070 121.585 120.400 0.193 0.000 2.110 95 K HA 0.521 4.840 4.320 -0.002 0.000 0.263 95 K C -1.015 175.784 176.600 0.331 0.000 0.975 95 K CA -0.676 55.728 56.287 0.196 0.000 0.895 95 K CB 2.264 34.826 32.500 0.104 0.000 1.060 95 K HN 0.162 nan 8.250 nan 0.000 0.448 96 V N 2.217 122.250 119.914 0.198 0.000 2.709 96 V HA 0.258 4.377 4.120 -0.002 0.000 0.308 96 V C -1.375 174.751 176.094 0.054 0.000 1.062 96 V CA -0.866 61.525 62.300 0.153 0.000 0.901 96 V CB 2.001 33.850 31.823 0.043 0.000 1.003 96 V HN 0.814 nan 8.190 nan 0.000 0.425 97 N N 5.404 124.155 118.700 0.086 0.000 2.458 97 N HA 0.424 5.163 4.740 -0.002 0.000 0.270 97 N C -0.824 174.723 175.510 0.062 0.000 1.102 97 N CA -0.047 53.047 53.050 0.072 0.000 0.967 97 N CB 0.617 39.158 38.487 0.091 0.000 1.078 97 N HN 0.664 nan 8.380 nan 0.000 0.471 98 I N 2.958 123.559 120.570 0.051 0.000 2.355 98 I HA 0.201 4.370 4.170 -0.002 0.000 0.288 98 I C -0.268 175.920 176.117 0.117 0.000 0.999 98 I CA -0.878 60.453 61.300 0.051 0.000 1.163 98 I CB 1.458 39.441 38.000 -0.028 0.000 1.316 98 I HN 0.332 nan 8.210 nan 0.000 0.454 99 Q N 5.401 125.260 119.800 0.099 0.000 2.256 99 Q HA 0.364 4.703 4.340 -0.002 0.000 0.254 99 Q C -0.562 175.488 176.000 0.082 0.000 0.916 99 Q CA -0.568 55.257 55.803 0.036 0.000 0.932 99 Q CB 2.593 31.289 28.738 -0.071 0.000 1.207 99 Q HN 0.377 nan 8.270 nan 0.000 0.426 100 V N 2.233 122.189 119.914 0.070 0.000 2.408 100 V HA 0.367 4.486 4.120 -0.002 0.000 0.267 100 V C 0.755 176.870 176.094 0.035 0.000 1.047 100 V CA -0.519 61.828 62.300 0.078 0.000 0.937 100 V CB 1.029 32.902 31.823 0.084 0.000 0.999 100 V HN 0.801 nan 8.190 nan 0.000 0.472 101 G N 2.847 111.673 108.800 0.044 0.000 2.395 101 G HA2 0.384 4.343 3.960 -0.002 0.000 0.283 101 G HA3 0.384 4.343 3.960 -0.002 0.000 0.283 101 G C -0.613 174.299 174.900 0.021 0.000 1.178 101 G CA -0.302 44.816 45.100 0.030 0.000 0.837 101 G HN 0.724 nan 8.290 nan 0.000 0.518 102 D N -0.176 120.229 120.400 0.010 0.000 2.302 102 D HA 0.393 5.032 4.640 -0.002 0.000 0.248 102 D C 0.470 176.775 176.300 0.008 0.000 1.094 102 D CA -0.031 53.972 54.000 0.005 0.000 0.897 102 D CB 1.572 42.369 40.800 -0.005 0.000 1.200 102 D HN 0.358 nan 8.370 nan 0.000 0.429 103 V N 1.215 121.133 119.914 0.007 0.000 3.046 103 V HA 0.561 4.680 4.120 -0.002 0.000 0.316 103 V C -0.232 175.862 176.094 0.000 0.000 1.104 103 V CA -1.196 61.107 62.300 0.005 0.000 1.006 103 V CB 1.732 33.561 31.823 0.010 0.000 1.058 103 V HN 0.525 nan 8.190 nan 0.000 0.440 104 N N 2.439 121.137 118.700 -0.003 0.000 2.508 104 N HA 0.254 4.993 4.740 -0.002 0.000 0.253 104 N C -0.066 175.441 175.510 -0.005 0.000 1.145 104 N CA 0.194 53.239 53.050 -0.008 0.000 0.973 104 N CB 0.087 38.567 38.487 -0.011 0.000 1.305 104 N HN 0.909 nan 8.380 nan 0.000 0.506 105 D N 0.551 120.949 120.400 -0.004 0.000 2.513 105 D HA 0.100 4.739 4.640 -0.002 0.000 0.222 105 D C -0.716 175.582 176.300 -0.003 0.000 1.210 105 D CA -0.193 53.806 54.000 -0.000 0.000 0.825 105 D CB -0.292 40.512 40.800 0.006 0.000 1.037 105 D HN 0.196 nan 8.370 nan 0.000 0.506 106 N N 0.697 119.391 118.700 -0.010 0.000 2.314 106 N HA 0.521 5.260 4.740 -0.002 0.000 0.294 106 N C -0.827 174.668 175.510 -0.026 0.000 1.029 106 N CA -0.521 52.520 53.050 -0.015 0.000 0.845 106 N CB 2.454 40.932 38.487 -0.015 0.000 1.321 106 N HN 0.121 nan 8.380 nan 0.000 0.481 107 A N 2.752 125.556 122.820 -0.026 0.000 2.322 107 A HA 0.544 4.863 4.320 -0.002 0.000 0.269 107 A C -2.226 175.316 177.584 -0.069 0.000 1.094 107 A CA -1.095 50.919 52.037 -0.039 0.000 0.807 107 A CB -0.135 18.854 19.000 -0.020 0.000 1.047 107 A HN 0.369 nan 8.150 nan 0.000 0.487 108 P HA 0.232 nan 4.420 nan 0.000 0.269 108 P C -0.470 176.696 177.300 -0.224 0.000 1.209 108 P CA 0.324 63.312 63.100 -0.186 0.000 0.776 108 P CB 0.554 32.087 31.700 -0.279 0.000 0.876 109 T N 2.739 117.142 114.554 -0.252 0.000 2.807 109 T HA 0.481 4.830 4.350 -0.002 0.000 0.279 109 T C -0.447 174.019 174.700 -0.390 0.000 0.993 109 T CA -0.173 61.762 62.100 -0.274 0.000 0.970 109 T CB 0.138 68.848 68.868 -0.263 0.000 0.950 109 T HN 0.049 nan 8.240 nan 0.000 0.441 110 F N 3.457 123.330 119.950 -0.128 0.000 2.411 110 F HA 0.347 4.873 4.527 -0.002 0.000 0.350 110 F C 1.384 177.086 175.800 -0.163 0.000 1.114 110 F CA -0.612 57.386 58.000 -0.003 0.000 1.135 110 F CB 0.700 39.763 39.000 0.106 0.000 1.120 110 F HN 0.502 nan 8.300 nan 0.000 0.495 111 H N 1.483 120.752 119.070 0.331 0.000 2.570 111 H HA 0.280 4.835 4.556 -0.002 0.000 0.342 111 H C 0.188 175.663 175.328 0.245 0.000 1.245 111 H CA -0.759 55.415 56.048 0.210 0.000 1.318 111 H CB 0.834 30.687 29.762 0.151 0.000 1.694 111 H HN 0.619 nan 8.280 nan 0.000 0.592 112 N N 0.183 119.056 118.700 0.288 0.000 2.735 112 N HA -0.199 4.540 4.740 -0.002 0.000 0.248 112 N C -0.561 175.034 175.510 0.142 0.000 1.083 112 N CA 0.131 53.319 53.050 0.230 0.000 0.703 112 N CB -0.717 37.945 38.487 0.292 0.000 1.005 112 N HN 0.477 nan 8.380 nan 0.000 0.550 113 Q N 0.531 120.282 119.800 -0.082 0.000 2.312 113 Q HA 0.402 4.741 4.340 -0.002 0.000 0.236 113 Q C -1.752 174.182 176.000 -0.110 0.000 0.965 113 Q CA -1.302 54.315 55.803 -0.309 0.000 0.894 113 Q CB 0.581 29.066 28.738 -0.423 0.000 1.225 113 Q HN 0.181 nan 8.270 nan 0.000 0.478 114 P HA 0.123 nan 4.420 nan 0.000 0.281 114 P C -1.498 175.779 177.300 -0.039 0.000 1.249 114 P CA -0.200 62.802 63.100 -0.162 0.000 0.810 114 P CB 0.517 32.166 31.700 -0.085 0.000 1.008 115 Y N 0.144 120.416 120.300 -0.047 0.000 2.367 115 Y HA 0.406 4.955 4.550 -0.002 0.000 0.342 115 Y C 1.021 176.781 175.900 -0.233 0.000 0.979 115 Y CA -0.422 57.617 58.100 -0.103 0.000 1.161 115 Y CB 1.353 39.677 38.460 -0.226 0.000 1.155 115 Y HN 0.312 nan 8.280 nan 0.000 0.503 116 S N 3.214 118.915 115.700 0.001 0.000 2.536 116 S HA 0.699 5.168 4.470 -0.002 0.000 0.271 116 S C -1.827 172.764 174.600 -0.015 0.000 1.134 116 S CA -0.640 57.521 58.200 -0.066 0.000 0.897 116 S CB 1.716 64.917 63.200 0.001 0.000 1.094 116 S HN 0.431 nan 8.310 nan 0.000 0.473 117 V N 5.032 124.910 119.914 -0.060 0.000 2.851 117 V HA 0.631 4.749 4.120 -0.002 0.000 0.307 117 V C -1.516 174.594 176.094 0.028 0.000 1.129 117 V CA -0.695 61.630 62.300 0.042 0.000 0.932 117 V CB 2.077 33.967 31.823 0.111 0.000 1.024 117 V HN 0.966 nan 8.190 nan 0.000 0.426 118 R N 6.476 127.011 120.500 0.059 0.000 2.255 118 R HA 0.729 5.068 4.340 -0.002 0.000 0.326 118 R C -0.484 175.861 176.300 0.075 0.000 0.986 118 R CA -0.342 55.795 56.100 0.062 0.000 0.847 118 R CB 1.379 31.713 30.300 0.057 0.000 1.111 118 R HN 0.780 nan 8.270 nan 0.000 0.452 119 I N -0.472 120.151 120.570 0.089 0.000 2.689 119 I HA 0.653 4.821 4.170 -0.002 0.000 0.299 119 I C -2.726 173.451 176.117 0.099 0.000 1.059 119 I CA -3.407 57.950 61.300 0.096 0.000 1.055 119 I CB 2.486 40.558 38.000 0.120 0.000 1.243 119 I HN 0.282 nan 8.210 nan 0.000 0.425 120 P HA 0.151 nan 4.420 nan 0.000 0.275 120 P C 0.034 177.386 177.300 0.086 0.000 1.228 120 P CA -0.287 62.853 63.100 0.067 0.000 0.786 120 P CB 0.657 32.382 31.700 0.041 0.000 0.927 121 E N 1.998 122.253 120.200 0.091 0.000 2.333 121 E HA -0.221 4.128 4.350 -0.002 0.000 0.198 121 E C 0.705 177.350 176.600 0.075 0.000 1.007 121 E CA 0.939 57.402 56.400 0.106 0.000 0.845 121 E CB -0.669 29.109 29.700 0.131 0.000 0.766 121 E HN 0.342 nan 8.360 nan 0.000 0.507 122 N N 1.102 119.835 118.700 0.055 0.000 2.313 122 N HA -0.032 4.707 4.740 -0.002 0.000 0.207 122 N C -0.496 175.040 175.510 0.043 0.000 1.141 122 N CA 0.070 53.146 53.050 0.043 0.000 0.830 122 N CB -0.131 38.373 38.487 0.029 0.000 1.008 122 N HN -0.116 nan 8.380 nan 0.000 0.481 123 T N 3.979 118.566 114.554 0.055 0.000 2.817 123 T HA 0.156 4.505 4.350 -0.002 0.000 0.295 123 T C -2.268 172.459 174.700 0.046 0.000 0.958 123 T CA -0.596 61.538 62.100 0.056 0.000 1.157 123 T CB 0.961 69.876 68.868 0.079 0.000 0.898 123 T HN 0.301 nan 8.240 nan 0.000 0.536 124 P HA 0.274 nan 4.420 nan 0.000 0.278 124 P C -0.207 177.104 177.300 0.019 0.000 1.258 124 P CA -0.668 62.447 63.100 0.024 0.000 0.811 124 P CB 0.524 32.236 31.700 0.020 0.000 1.063 125 V N 1.160 121.077 119.914 0.005 0.000 2.644 125 V HA 0.206 4.325 4.120 -0.002 0.000 0.305 125 V C 1.808 177.906 176.094 0.006 0.000 1.053 125 V CA 2.132 64.428 62.300 -0.007 0.000 1.186 125 V CB -0.645 31.166 31.823 -0.020 0.000 0.895 125 V HN 1.097 nan 8.190 nan 0.000 0.490 126 G N 3.623 112.431 108.800 0.014 0.000 2.195 126 G HA2 -0.231 3.727 3.960 -0.002 0.000 0.246 126 G HA3 -0.231 3.727 3.960 -0.002 0.000 0.246 126 G C 0.311 175.232 174.900 0.037 0.000 0.984 126 G CA 0.051 45.165 45.100 0.024 0.000 0.633 126 G HN 0.771 nan 8.290 nan 0.000 0.525 127 T N 4.564 119.145 114.554 0.045 0.000 2.769 127 T HA 0.472 4.820 4.350 -0.002 0.000 0.293 127 T C -1.957 172.788 174.700 0.075 0.000 0.931 127 T CA -0.194 61.939 62.100 0.054 0.000 1.139 127 T CB 1.669 70.572 68.868 0.059 0.000 0.881 127 T HN 0.272 nan 8.240 nan 0.000 0.532 128 P HA 0.207 nan 4.420 nan 0.000 0.276 128 P C 0.503 177.851 177.300 0.080 0.000 1.235 128 P CA -0.230 62.911 63.100 0.068 0.000 0.772 128 P CB 0.548 32.268 31.700 0.034 0.000 0.871 129 I N -0.673 119.968 120.570 0.119 0.000 4.403 129 I HA 0.499 4.667 4.170 -0.002 0.000 0.331 129 I C -0.331 175.909 176.117 0.205 0.000 1.327 129 I CA -0.053 61.332 61.300 0.142 0.000 1.175 129 I CB 0.401 38.500 38.000 0.166 0.000 1.165 129 I HN 0.066 nan 8.210 nan 0.000 0.413 130 F N 1.590 121.522 119.950 -0.029 0.000 2.708 130 F HA 0.599 5.125 4.527 -0.002 0.000 0.309 130 F C -1.818 173.914 175.800 -0.113 0.000 1.120 130 F CA -0.767 57.185 58.000 -0.079 0.000 0.978 130 F CB 2.011 40.950 39.000 -0.102 0.000 1.283 130 F HN -0.215 nan 8.300 nan 0.000 0.439 131 I N 5.874 126.152 120.570 -0.486 0.000 2.382 131 I HA 0.436 4.604 4.170 -0.002 0.000 0.286 131 I C -0.970 174.903 176.117 -0.406 0.000 1.002 131 I CA -1.082 60.017 61.300 -0.336 0.000 1.135 131 I CB 1.661 39.489 38.000 -0.287 0.000 1.288 131 I HN 0.191 nan 8.210 nan 0.000 0.448 132 V N 5.354 125.111 119.914 -0.263 0.000 2.509 132 V HA 0.355 4.474 4.120 -0.002 0.000 0.284 132 V C -0.168 175.746 176.094 -0.301 0.000 1.047 132 V CA -0.462 61.686 62.300 -0.253 0.000 0.952 132 V CB 1.575 33.268 31.823 -0.216 0.000 0.988 132 V HN 0.735 nan 8.190 nan 0.000 0.469 133 N N 2.262 120.947 118.700 -0.025 0.000 2.310 133 N HA 0.717 5.455 4.740 -0.002 0.000 0.292 133 N C -0.983 174.679 175.510 0.254 0.000 1.049 133 N CA -0.212 52.909 53.050 0.118 0.000 0.849 133 N CB 2.011 40.550 38.487 0.087 0.000 1.532 133 N HN 0.924 nan 8.380 nan 0.000 0.479 134 A N 1.601 124.539 122.820 0.197 0.000 2.331 134 A HA 0.625 4.944 4.320 -0.002 0.000 0.320 134 A C -0.122 177.436 177.584 -0.044 0.000 1.138 134 A CA -0.620 51.315 52.037 -0.169 0.000 0.790 134 A CB 0.378 18.939 19.000 -0.732 0.000 1.206 134 A HN 0.664 nan 8.150 nan 0.000 0.470 135 T N -0.370 114.186 114.554 0.003 0.000 2.909 135 T HA 0.600 4.949 4.350 -0.002 0.000 0.286 135 T C -0.773 173.910 174.700 -0.029 0.000 1.002 135 T CA -0.490 61.636 62.100 0.043 0.000 1.074 135 T CB 1.440 70.409 68.868 0.169 0.000 0.984 135 T HN 0.525 nan 8.240 nan 0.000 0.495 136 D N 2.284 122.669 120.400 -0.026 0.000 2.602 136 D HA 0.297 4.936 4.640 -0.002 0.000 0.245 136 D C -1.998 174.288 176.300 -0.023 0.000 1.325 136 D CA -1.932 52.043 54.000 -0.042 0.000 0.952 136 D CB 2.349 43.106 40.800 -0.071 0.000 1.317 136 D HN 0.323 nan 8.370 nan 0.000 0.577 137 P HA 0.117 nan 4.420 nan 0.000 0.249 137 P C -0.004 177.285 177.300 -0.018 0.000 1.229 137 P CA -0.011 63.082 63.100 -0.011 0.000 0.788 137 P CB 0.725 32.423 31.700 -0.004 0.000 1.072 138 D N 0.442 120.830 120.400 -0.021 0.000 2.363 138 D HA 0.140 4.778 4.640 -0.002 0.000 0.240 138 D C 0.697 176.984 176.300 -0.022 0.000 1.236 138 D CA 0.125 54.113 54.000 -0.020 0.000 0.927 138 D CB 0.992 41.779 40.800 -0.021 0.000 1.150 138 D HN 0.025 nan 8.370 nan 0.000 0.458 139 L N -0.173 121.038 121.223 -0.020 0.000 2.352 139 L HA 0.434 4.772 4.340 -0.002 0.000 0.269 139 L C 1.472 178.330 176.870 -0.020 0.000 1.034 139 L CA -0.427 54.401 54.840 -0.020 0.000 0.806 139 L CB 1.086 43.134 42.059 -0.019 0.000 1.244 139 L HN 0.667 nan 8.230 nan 0.000 0.447 140 G N 1.203 109.992 108.800 -0.020 0.000 2.566 140 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.280 140 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.280 140 G C 0.877 175.764 174.900 -0.023 0.000 1.225 140 G CA 0.538 45.627 45.100 -0.018 0.000 0.966 140 G HN 0.953 nan 8.290 nan 0.000 0.560 141 A N -0.629 122.179 122.820 -0.021 0.000 1.978 141 A HA 0.192 4.510 4.320 -0.002 0.000 0.220 141 A C 2.877 180.441 177.584 -0.034 0.000 1.170 141 A CA 2.762 54.782 52.037 -0.027 0.000 0.636 141 A CB -1.069 17.918 19.000 -0.022 0.000 0.810 141 A HN 2.276 nan 8.150 nan 0.000 0.448 142 G N -1.320 107.463 108.800 -0.029 0.000 2.598 142 G HA2 0.202 4.161 3.960 -0.002 0.000 0.215 142 G HA3 0.202 4.161 3.960 -0.002 0.000 0.215 142 G C 1.068 175.944 174.900 -0.040 0.000 1.131 142 G CA 1.010 46.091 45.100 -0.032 0.000 0.785 142 G HN 0.786 nan 8.290 nan 0.000 0.539 143 G N -0.668 108.108 108.800 -0.040 0.000 3.324 143 G HA2 0.333 4.291 3.960 -0.002 0.000 0.251 143 G HA3 0.333 4.291 3.960 -0.002 0.000 0.251 143 G C 0.277 175.145 174.900 -0.054 0.000 1.072 143 G CA 0.436 45.510 45.100 -0.044 0.000 0.787 143 G HN 0.359 nan 8.290 nan 0.000 0.537 144 S N 0.550 116.214 115.700 -0.061 0.000 2.438 144 S HA 0.585 5.054 4.470 -0.002 0.000 0.316 144 S C -0.421 174.111 174.600 -0.114 0.000 1.084 144 S CA -0.417 57.740 58.200 -0.070 0.000 1.107 144 S CB 1.167 64.335 63.200 -0.052 0.000 0.981 144 S HN -0.037 nan 8.310 nan 0.000 0.466 145 V N 6.868 126.683 119.914 -0.164 0.000 2.472 145 V HA 0.530 4.649 4.120 -0.002 0.000 0.290 145 V C -0.149 175.695 176.094 -0.417 0.000 1.037 145 V CA -0.642 61.476 62.300 -0.304 0.000 0.908 145 V CB 1.460 33.053 31.823 -0.385 0.000 0.985 145 V HN 0.804 nan 8.190 nan 0.000 0.454 146 L N 4.500 125.466 121.223 -0.428 0.000 2.346 146 L HA 0.602 4.941 4.340 -0.002 0.000 0.274 146 L C -1.275 175.320 176.870 -0.460 0.000 1.007 146 L CA -0.695 53.922 54.840 -0.372 0.000 0.818 146 L CB 1.981 43.948 42.059 -0.154 0.000 1.284 146 L HN 0.536 nan 8.230 nan 0.000 0.424 147 Y N 0.591 120.879 120.300 -0.020 0.000 2.420 147 Y HA 0.645 5.193 4.550 -0.002 0.000 0.334 147 Y C 0.396 176.251 175.900 -0.075 0.000 1.094 147 Y CA -0.581 57.501 58.100 -0.031 0.000 1.126 147 Y CB 2.202 40.631 38.460 -0.052 0.000 1.217 147 Y HN 0.584 nan 8.280 nan 0.000 0.462 148 S N 0.553 116.293 115.700 0.067 0.000 2.588 148 S HA 0.677 5.146 4.470 -0.002 0.000 0.269 148 S C -1.701 172.868 174.600 -0.051 0.000 1.157 148 S CA -1.037 57.148 58.200 -0.024 0.000 0.824 148 S CB 1.154 64.383 63.200 0.048 0.000 1.126 148 S HN 0.248 nan 8.310 nan 0.000 0.464 149 F N 1.235 121.249 119.950 0.107 0.000 2.408 149 F HA 0.580 5.105 4.527 -0.002 0.000 0.344 149 F C 0.691 176.536 175.800 0.074 0.000 1.112 149 F CA -0.298 57.753 58.000 0.086 0.000 1.096 149 F CB 1.541 40.590 39.000 0.082 0.000 1.129 149 F HN 0.598 nan 8.300 nan 0.000 0.486 150 Q N 5.111 125.077 119.800 0.277 0.000 2.337 150 Q HA 0.324 4.662 4.340 -0.002 0.000 0.264 150 Q C -2.424 173.651 176.000 0.124 0.000 1.007 150 Q CA -1.999 53.903 55.803 0.165 0.000 0.727 150 Q CB 2.425 31.238 28.738 0.125 0.000 1.256 150 Q HN 0.317 nan 8.270 nan 0.000 0.467 151 P HA 0.315 nan 4.420 nan 0.000 0.276 151 P C -2.620 174.762 177.300 0.135 0.000 1.261 151 P CA -1.486 61.675 63.100 0.102 0.000 0.800 151 P CB 0.066 31.808 31.700 0.069 0.000 1.066 152 P HA 0.099 nan 4.420 nan 0.000 0.271 152 P C -0.285 177.073 177.300 0.097 0.000 1.238 152 P CA 0.097 63.298 63.100 0.169 0.000 0.794 152 P CB 0.263 32.041 31.700 0.131 0.000 0.959 153 S N 0.501 116.251 115.700 0.084 0.000 2.532 153 S HA 0.481 4.950 4.470 -0.002 0.000 0.299 153 S C -1.928 172.697 174.600 0.042 0.000 1.105 153 S CA -1.690 56.533 58.200 0.038 0.000 1.018 153 S CB 0.881 64.025 63.200 -0.093 0.000 1.021 153 S HN 0.243 nan 8.310 nan 0.000 0.483 154 P HA 0.128 nan 4.420 nan 0.000 0.231 154 P C 0.641 177.705 177.300 -0.393 0.000 1.168 154 P CA 0.641 63.637 63.100 -0.173 0.000 0.779 154 P CB -0.020 31.547 31.700 -0.221 0.000 0.844 155 F N -1.369 118.436 119.950 -0.242 0.000 2.582 155 F HA 0.250 4.776 4.527 -0.002 0.000 0.290 155 F C 0.982 176.234 175.800 -0.913 0.000 1.115 155 F CA 0.333 57.960 58.000 -0.621 0.000 1.445 155 F CB 0.031 38.490 39.000 -0.901 0.000 1.126 155 F HN -0.291 nan 8.300 nan 0.000 0.574 156 F N -0.453 119.474 119.950 -0.038 0.000 2.576 156 F HA 0.702 5.227 4.527 -0.002 0.000 0.313 156 F C -0.071 175.843 175.800 0.191 0.000 1.078 156 F CA -1.540 56.460 58.000 0.001 0.000 0.921 156 F CB 1.257 40.171 39.000 -0.144 0.000 1.232 156 F HN -0.285 nan 8.300 nan 0.000 0.459 157 A N 2.566 125.673 122.820 0.480 0.000 2.401 157 A HA 0.857 5.176 4.320 -0.002 0.000 0.310 157 A C -1.627 176.159 177.584 0.336 0.000 1.075 157 A CA -0.743 51.545 52.037 0.418 0.000 0.746 157 A CB 1.561 20.677 19.000 0.194 0.000 1.277 157 A HN 0.855 nan 8.150 nan 0.000 0.425 158 I N 1.169 121.759 120.570 0.033 0.000 2.436 158 I HA 0.328 4.497 4.170 -0.002 0.000 0.289 158 I C -0.797 175.272 176.117 -0.079 0.000 1.010 158 I CA -0.539 60.645 61.300 -0.193 0.000 1.098 158 I CB 1.484 39.054 38.000 -0.718 0.000 1.266 158 I HN 0.812 nan 8.210 nan 0.000 0.434 159 D N 4.125 124.508 120.400 -0.029 0.000 2.425 159 D HA 0.024 4.663 4.640 -0.002 0.000 0.247 159 D C 1.306 177.645 176.300 0.064 0.000 1.147 159 D CA 0.582 54.591 54.000 0.016 0.000 0.879 159 D CB 1.202 42.012 40.800 0.017 0.000 1.179 159 D HN 0.586 nan 8.370 nan 0.000 0.456 160 S N 3.109 118.853 115.700 0.073 0.000 2.355 160 S HA -0.199 4.269 4.470 -0.002 0.000 0.222 160 S C 1.990 176.689 174.600 0.164 0.000 1.031 160 S CA 0.788 59.051 58.200 0.105 0.000 0.993 160 S CB -0.432 62.794 63.200 0.044 0.000 0.859 160 S HN 0.532 nan 8.310 nan 0.000 0.453 161 A N 1.936 124.824 122.820 0.113 0.000 1.929 161 A HA 0.172 4.491 4.320 -0.002 0.000 0.216 161 A C 2.373 180.077 177.584 0.199 0.000 1.176 161 A CA 0.973 53.076 52.037 0.110 0.000 0.628 161 A CB -0.352 18.679 19.000 0.053 0.000 0.816 161 A HN 0.585 nan 8.150 nan 0.000 0.444 162 R N -2.058 118.530 120.500 0.147 0.000 2.265 162 R HA 0.244 4.583 4.340 -0.002 0.000 0.194 162 R C 1.296 177.569 176.300 -0.045 0.000 0.931 162 R CA 0.566 56.710 56.100 0.073 0.000 1.032 162 R CB 0.129 30.440 30.300 0.019 0.000 0.980 162 R HN 0.640 nan 8.270 nan 0.000 0.497 163 G N 1.666 110.385 108.800 -0.135 0.000 2.148 163 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.254 163 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.254 163 G C 0.175 174.903 174.900 -0.287 0.000 0.981 163 G CA -0.057 44.701 45.100 -0.569 0.000 0.670 163 G HN 0.231 nan 8.290 nan 0.000 0.528 164 I N 1.291 121.780 120.570 -0.134 0.000 2.436 164 I HA 0.250 4.419 4.170 -0.002 0.000 0.289 164 I C 0.783 176.893 176.117 -0.012 0.000 1.083 164 I CA -0.458 60.803 61.300 -0.064 0.000 1.372 164 I CB 1.140 39.123 38.000 -0.029 0.000 1.408 164 I HN -0.117 nan 8.210 nan 0.000 0.516 165 V N 6.145 126.088 119.914 0.048 0.000 2.461 165 V HA 0.293 4.412 4.120 -0.002 0.000 0.275 165 V C 0.521 176.724 176.094 0.181 0.000 1.047 165 V CA -0.301 62.089 62.300 0.150 0.000 0.955 165 V CB 1.186 33.139 31.823 0.216 0.000 0.988 165 V HN 0.873 nan 8.190 nan 0.000 0.471 166 T N 1.749 116.433 114.554 0.217 0.000 2.908 166 T HA 0.684 5.033 4.350 -0.002 0.000 0.290 166 T C -0.525 174.323 174.700 0.247 0.000 1.034 166 T CA -0.799 61.414 62.100 0.190 0.000 1.010 166 T CB 1.746 70.681 68.868 0.112 0.000 1.068 166 T HN 0.212 nan 8.240 nan 0.000 0.481 167 V N 3.153 123.166 119.914 0.166 0.000 2.508 167 V HA 0.243 4.362 4.120 -0.002 0.000 0.281 167 V C 1.255 177.320 176.094 -0.049 0.000 1.041 167 V CA -0.099 62.206 62.300 0.008 0.000 1.016 167 V CB 0.265 32.090 31.823 0.004 0.000 0.984 167 V HN 0.942 nan 8.190 nan 0.000 0.478 168 I N 1.377 121.861 120.570 -0.143 0.000 4.327 168 I HA 0.458 4.627 4.170 -0.002 0.000 0.331 168 I C 0.461 176.481 176.117 -0.161 0.000 1.348 168 I CA 0.190 61.425 61.300 -0.107 0.000 1.152 168 I CB 0.432 38.392 38.000 -0.066 0.000 1.151 168 I HN 0.602 nan 8.210 nan 0.000 0.410 169 Q N 2.178 121.849 119.800 -0.215 0.000 2.315 169 Q HA 0.341 4.679 4.340 -0.002 0.000 0.273 169 Q C -0.979 174.999 176.000 -0.036 0.000 1.053 169 Q CA -0.620 55.060 55.803 -0.206 0.000 0.817 169 Q CB 2.300 30.724 28.738 -0.523 0.000 1.326 169 Q HN 0.279 nan 8.270 nan 0.000 0.423 170 E N 2.307 122.510 120.200 0.005 0.000 2.534 170 E HA -0.044 4.305 4.350 -0.002 0.000 0.264 170 E C -0.457 176.248 176.600 0.175 0.000 0.981 170 E CA 0.598 57.039 56.400 0.068 0.000 0.948 170 E CB 0.548 30.280 29.700 0.053 0.000 0.934 170 E HN 0.392 nan 8.360 nan 0.000 0.459 171 L N 2.075 123.367 121.223 0.116 0.000 2.416 171 L HA 0.446 4.785 4.340 -0.002 0.000 0.263 171 L C 0.097 177.027 176.870 0.100 0.000 1.065 171 L CA -0.551 54.350 54.840 0.102 0.000 0.798 171 L CB 0.882 42.986 42.059 0.074 0.000 1.267 171 L HN 0.477 nan 8.230 nan 0.000 0.467 172 D N -1.189 119.259 120.400 0.080 0.000 2.333 172 D HA 0.028 4.667 4.640 -0.002 0.000 0.225 172 D C -0.016 176.331 176.300 0.078 0.000 1.345 172 D CA -0.457 53.594 54.000 0.085 0.000 0.971 172 D CB 0.663 41.505 40.800 0.070 0.000 1.451 172 D HN 0.469 nan 8.370 nan 0.000 0.561 173 Y N 3.261 123.563 120.300 0.003 0.000 2.193 173 Y HA -0.216 4.333 4.550 -0.002 0.000 0.285 173 Y C 1.601 177.483 175.900 -0.031 0.000 1.166 173 Y CA 2.243 60.337 58.100 -0.010 0.000 1.181 173 Y CB 0.400 38.860 38.460 -0.000 0.000 0.976 173 Y HN 0.446 nan 8.280 nan 0.000 0.520 174 E N -1.059 119.183 120.200 0.070 0.000 2.208 174 E HA -0.124 4.224 4.350 -0.002 0.000 0.193 174 E C 2.129 178.668 176.600 -0.102 0.000 0.988 174 E CA 1.171 57.561 56.400 -0.017 0.000 0.828 174 E CB -0.015 29.726 29.700 0.068 0.000 0.763 174 E HN 0.356 nan 8.360 nan 0.000 0.478 175 V N 0.136 119.997 119.914 -0.087 0.000 2.346 175 V HA -0.059 4.060 4.120 -0.002 0.000 0.244 175 V C 0.794 176.768 176.094 -0.199 0.000 1.037 175 V CA 1.230 63.469 62.300 -0.102 0.000 1.029 175 V CB 0.218 32.014 31.823 -0.046 0.000 0.663 175 V HN 0.118 nan 8.190 nan 0.000 0.454 176 T N -0.571 113.820 114.554 -0.271 0.000 2.949 176 T HA 0.356 4.705 4.350 -0.002 0.000 0.300 176 T C 0.036 174.481 174.700 -0.425 0.000 0.988 176 T CA -0.402 61.441 62.100 -0.428 0.000 0.993 176 T CB 2.075 70.535 68.868 -0.679 0.000 0.984 176 T HN 0.099 nan 8.240 nan 0.000 0.442 177 Q N 1.376 120.898 119.800 -0.463 0.000 2.354 177 Q HA 0.541 4.880 4.340 -0.002 0.000 0.203 177 Q C 0.557 176.417 176.000 -0.233 0.000 0.933 177 Q CA 0.290 55.827 55.803 -0.443 0.000 0.901 177 Q CB 0.620 29.053 28.738 -0.508 0.000 1.007 177 Q HN 0.815 nan 8.270 nan 0.000 0.495 178 A N -0.490 122.141 122.820 -0.315 0.000 2.566 178 A HA 0.661 4.979 4.320 -0.002 0.000 0.297 178 A C -1.889 175.483 177.584 -0.353 0.000 1.059 178 A CA -0.680 51.240 52.037 -0.194 0.000 0.691 178 A CB 0.842 19.764 19.000 -0.131 0.000 1.282 178 A HN 0.115 nan 8.150 nan 0.000 0.401 179 Y N 1.138 121.364 120.300 -0.124 0.000 2.376 179 Y HA 0.543 5.092 4.550 -0.001 0.000 0.340 179 Y C 0.012 175.808 175.900 -0.172 0.000 0.965 179 Y CA -0.612 57.406 58.100 -0.137 0.000 1.078 179 Y CB 2.224 40.607 38.460 -0.127 0.000 1.193 179 Y HN 0.542 nan 8.280 nan 0.000 0.452 180 Q N 4.560 124.353 119.800 -0.012 0.000 2.400 180 Q HA 0.466 4.805 4.340 -0.002 0.000 0.255 180 Q C -0.960 175.002 176.000 -0.063 0.000 1.008 180 Q CA -0.273 55.496 55.803 -0.057 0.000 0.841 180 Q CB 1.857 30.561 28.738 -0.056 0.000 1.220 180 Q HN 0.707 nan 8.270 nan 0.000 0.474 181 L N 1.008 122.160 121.223 -0.118 0.000 2.334 181 L HA 0.614 4.953 4.340 -0.002 0.000 0.272 181 L C 0.212 177.073 176.870 -0.016 0.000 1.020 181 L CA -0.702 54.054 54.840 -0.140 0.000 0.812 181 L CB 1.763 43.590 42.059 -0.388 0.000 1.264 181 L HN 0.326 nan 8.230 nan 0.000 0.439 182 T N 1.364 115.963 114.554 0.075 0.000 2.791 182 T HA 0.406 4.755 4.350 -0.002 0.000 0.288 182 T C -0.289 174.561 174.700 0.250 0.000 0.999 182 T CA -0.396 61.771 62.100 0.112 0.000 0.952 182 T CB 1.545 70.457 68.868 0.074 0.000 0.938 182 T HN 0.168 nan 8.240 nan 0.000 0.444 183 V N 4.350 124.366 119.914 0.171 0.000 2.432 183 V HA 0.337 4.456 4.120 -0.002 0.000 0.275 183 V C 0.418 176.631 176.094 0.199 0.000 1.043 183 V CA -0.913 61.492 62.300 0.174 0.000 0.925 183 V CB 1.023 32.907 31.823 0.102 0.000 0.985 183 V HN 0.829 nan 8.190 nan 0.000 0.466 184 N N 3.355 122.187 118.700 0.220 0.000 2.422 184 N HA 0.589 5.328 4.740 -0.002 0.000 0.266 184 N C -0.411 175.260 175.510 0.269 0.000 1.007 184 N CA -0.236 52.951 53.050 0.229 0.000 0.941 184 N CB 1.190 39.760 38.487 0.139 0.000 1.115 184 N HN 0.885 nan 8.380 nan 0.000 0.492 185 A N 2.807 125.815 122.820 0.313 0.000 2.287 185 A HA 0.511 4.830 4.320 -0.002 0.000 0.317 185 A C -0.302 177.243 177.584 -0.064 0.000 1.220 185 A CA -0.581 51.479 52.037 0.039 0.000 0.835 185 A CB 1.030 19.974 19.000 -0.094 0.000 1.180 185 A HN 0.559 nan 8.150 nan 0.000 0.500 186 T N 1.793 116.269 114.554 -0.131 0.000 2.841 186 T HA 0.532 4.880 4.350 -0.002 0.000 0.283 186 T C -0.381 174.238 174.700 -0.135 0.000 1.000 186 T CA -0.581 61.462 62.100 -0.096 0.000 0.977 186 T CB 0.658 69.495 68.868 -0.052 0.000 0.979 186 T HN 0.799 nan 8.240 nan 0.000 0.446 187 D N 2.863 123.201 120.400 -0.103 0.000 2.398 187 D HA 0.181 4.819 4.640 -0.002 0.000 0.247 187 D C 0.317 176.574 176.300 -0.072 0.000 1.227 187 D CA -0.265 53.677 54.000 -0.096 0.000 0.980 187 D CB 0.478 41.233 40.800 -0.075 0.000 1.106 187 D HN 0.534 nan 8.370 nan 0.000 0.493 188 Q N -0.820 118.943 119.800 -0.062 0.000 2.206 188 Q HA 0.137 4.476 4.340 -0.002 0.000 0.265 188 Q C -0.883 175.097 176.000 -0.032 0.000 0.866 188 Q CA -0.392 55.384 55.803 -0.046 0.000 1.073 188 Q CB 0.260 28.970 28.738 -0.047 0.000 1.165 188 Q HN 0.514 nan 8.270 nan 0.000 0.465 189 D N 0.273 120.655 120.400 -0.029 0.000 2.443 189 D HA -0.039 4.599 4.640 -0.002 0.000 0.239 189 D C 0.682 176.973 176.300 -0.015 0.000 1.136 189 D CA 0.384 54.372 54.000 -0.020 0.000 0.879 189 D CB 1.018 41.808 40.800 -0.017 0.000 1.195 189 D HN -0.124 nan 8.370 nan 0.000 0.443 190 K N 0.872 121.265 120.400 -0.011 0.000 2.116 190 K HA -0.005 4.314 4.320 -0.002 0.000 0.203 190 K C 1.892 178.489 176.600 -0.005 0.000 1.052 190 K CA 1.532 57.814 56.287 -0.008 0.000 0.952 190 K CB -0.210 32.286 32.500 -0.006 0.000 0.729 190 K HN 0.603 nan 8.250 nan 0.000 0.446 191 T N -2.297 112.255 114.554 -0.004 0.000 3.044 191 T HA 0.110 4.459 4.350 -0.002 0.000 0.237 191 T C 1.067 175.766 174.700 -0.002 0.000 1.001 191 T CA -0.107 61.992 62.100 -0.002 0.000 1.160 191 T CB 0.093 68.961 68.868 -0.001 0.000 0.889 191 T HN -0.074 nan 8.240 nan 0.000 0.442 192 R N 2.923 123.421 120.500 -0.004 0.000 2.724 192 R HA 0.350 4.689 4.340 -0.002 0.000 0.284 192 R C -2.984 173.311 176.300 -0.008 0.000 1.481 192 R CA -2.148 53.950 56.100 -0.004 0.000 1.652 192 R CB 0.958 31.257 30.300 -0.002 0.000 1.175 192 R HN 0.316 nan 8.270 nan 0.000 0.613 193 P HA 0.172 nan 4.420 nan 0.000 0.280 193 P C -0.590 176.702 177.300 -0.013 0.000 1.244 193 P CA -0.118 62.973 63.100 -0.015 0.000 0.784 193 P CB 1.370 33.060 31.700 -0.016 0.000 0.913 194 L N 2.275 123.486 121.223 -0.020 0.000 2.346 194 L HA 0.609 4.948 4.340 -0.002 0.000 0.274 194 L C 0.618 177.475 176.870 -0.022 0.000 1.007 194 L CA -0.484 54.346 54.840 -0.016 0.000 0.818 194 L CB 2.039 44.087 42.059 -0.018 0.000 1.284 194 L HN 0.501 nan 8.230 nan 0.000 0.424 195 S N 0.444 116.142 115.700 -0.004 0.000 2.588 195 S HA 0.842 5.310 4.470 -0.002 0.000 0.275 195 S C -0.823 173.804 174.600 0.044 0.000 1.130 195 S CA -0.655 57.550 58.200 0.009 0.000 0.855 195 S CB 2.374 65.587 63.200 0.021 0.000 1.116 195 S HN 0.506 nan 8.310 nan 0.000 0.472 196 T N 1.580 116.191 114.554 0.095 0.000 2.916 196 T HA 0.574 4.923 4.350 -0.002 0.000 0.305 196 T C -1.022 173.892 174.700 0.356 0.000 1.119 196 T CA -0.703 61.511 62.100 0.188 0.000 1.008 196 T CB 1.101 70.073 68.868 0.173 0.000 1.129 196 T HN 0.650 nan 8.240 nan 0.000 0.480 197 L N 1.658 123.044 121.223 0.273 0.000 2.334 197 L HA 0.891 5.229 4.340 -0.002 0.000 0.276 197 L C -0.121 176.738 176.870 -0.020 0.000 1.014 197 L CA -1.041 53.898 54.840 0.164 0.000 0.815 197 L CB 1.628 43.735 42.059 0.080 0.000 1.268 197 L HN 0.807 nan 8.230 nan 0.000 0.428 198 A N 2.000 124.625 122.820 -0.325 0.000 2.449 198 A HA 0.525 4.843 4.320 -0.002 0.000 0.302 198 A C -1.035 176.397 177.584 -0.253 0.000 1.048 198 A CA -0.642 51.077 52.037 -0.529 0.000 0.708 198 A CB 1.528 19.727 19.000 -1.335 0.000 1.274 198 A HN 0.720 nan 8.150 nan 0.000 0.410 199 N N 0.351 118.937 118.700 -0.190 0.000 2.520 199 N HA 0.445 5.184 4.740 -0.002 0.000 0.273 199 N C -0.933 174.532 175.510 -0.076 0.000 1.155 199 N CA -0.084 52.901 53.050 -0.109 0.000 0.967 199 N CB 0.778 39.202 38.487 -0.104 0.000 1.092 199 N HN 0.557 nan 8.380 nan 0.000 0.457 200 L N 3.369 124.547 121.223 -0.075 0.000 2.342 200 L HA 0.674 5.013 4.340 -0.002 0.000 0.276 200 L C -0.954 175.799 176.870 -0.195 0.000 0.997 200 L CA -0.722 54.027 54.840 -0.151 0.000 0.838 200 L CB 0.966 42.915 42.059 -0.183 0.000 1.224 200 L HN 0.630 nan 8.230 nan 0.000 0.416 201 A N 6.653 129.361 122.820 -0.188 0.000 2.276 201 A HA 0.681 4.999 4.320 -0.002 0.000 0.300 201 A C -0.384 177.082 177.584 -0.197 0.000 1.235 201 A CA -0.275 51.669 52.037 -0.155 0.000 0.867 201 A CB -0.147 18.794 19.000 -0.099 0.000 1.137 201 A HN 0.700 nan 8.150 nan 0.000 0.527 202 I N 4.081 124.540 120.570 -0.185 0.000 2.354 202 I HA 0.292 4.460 4.170 -0.002 0.000 0.286 202 I C -0.533 175.586 176.117 0.003 0.000 1.007 202 I CA -0.122 61.075 61.300 -0.170 0.000 1.167 202 I CB 1.225 38.969 38.000 -0.426 0.000 1.320 202 I HN 0.500 nan 8.210 nan 0.000 0.458 203 I N 6.698 127.279 120.570 0.018 0.000 2.321 203 I HA 0.319 4.488 4.170 -0.002 0.000 0.291 203 I C -0.188 175.998 176.117 0.113 0.000 0.998 203 I CA -0.705 60.629 61.300 0.057 0.000 1.227 203 I CB 1.254 39.276 38.000 0.038 0.000 1.368 203 I HN 0.316 nan 8.210 nan 0.000 0.466 204 I N 5.729 126.391 120.570 0.154 0.000 2.325 204 I HA 0.202 4.370 4.170 -0.002 0.000 0.291 204 I C 0.736 177.028 176.117 0.292 0.000 1.019 204 I CA -0.242 61.186 61.300 0.214 0.000 1.302 204 I CB 1.042 39.181 38.000 0.231 0.000 1.401 204 I HN 0.555 nan 8.210 nan 0.000 0.485 205 T N 1.442 116.116 114.554 0.200 0.000 2.928 205 T HA 0.366 4.714 4.350 -0.002 0.000 0.284 205 T C -0.241 174.426 174.700 -0.055 0.000 1.008 205 T CA -0.833 61.328 62.100 0.103 0.000 1.057 205 T CB 2.093 70.981 68.868 0.035 0.000 1.018 205 T HN 0.420 nan 8.240 nan 0.000 0.493 206 D N 0.718 120.865 120.400 -0.423 0.000 2.256 206 D HA 0.258 4.896 4.640 -0.002 0.000 0.250 206 D C 1.189 177.330 176.300 -0.265 0.000 1.093 206 D CA -0.740 52.883 54.000 -0.629 0.000 0.882 206 D CB 0.805 40.963 40.800 -1.069 0.000 1.185 206 D HN 0.549 nan 8.370 nan 0.000 0.437 207 L N 1.867 122.988 121.223 -0.170 0.000 2.027 207 L HA -0.068 4.271 4.340 -0.002 0.000 0.206 207 L C 1.035 177.848 176.870 -0.096 0.000 1.074 207 L CA 0.982 55.766 54.840 -0.094 0.000 0.745 207 L CB -0.343 41.684 42.059 -0.052 0.000 0.898 207 L HN 0.417 nan 8.230 nan 0.000 0.433 208 E N 0.000 120.132 120.200 -0.114 0.000 2.725 208 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 208 E CA 0.000 56.349 56.400 -0.085 0.000 0.976 208 E CB 0.000 29.658 29.700 -0.069 0.000 0.812 208 E HN 0.000 nan 8.360 nan 0.000 0.440