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 2ia4_1_B DATA FIRST_RESID 2 DATA SEQUENCE AAPAAGSTLD KIAKNGVIVV GHRESSVPFS YYDNQQKVVG YSQDYSNAIV DATA SEQUENCE EAVKKKLNKP DLQVKLIPIT SQNRIPLLQN GTFDFEcGST TNNVERQKQA DATA SEQUENCE AFSDTIFVVG TRLLTKKGGD IKDFADLKGK AVVVTSGTTS EVLLNKLNEE DATA SEQUENCE QKXNXRIISA KDHGDSFRTL ESGRAVAFXX DDALLAGERA KAKKPDNWDI DATA SEQUENCE VGKPQSQEAY GcXLRKDDPQ FKKLXDDTIA QVQTSGEAEK WFDKWFKNPI DATA SEQUENCE PPKNLNXNFE LSDEXKALFK EPNDKALN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.592 177.584 0.014 0.000 1.274 2 A CA 0.000 52.044 52.037 0.012 0.000 0.836 2 A CB 0.000 19.008 19.000 0.013 0.000 0.831 3 A N 4.220 127.047 122.820 0.011 0.000 2.483 3 A HA 0.651 4.971 4.320 0.001 0.000 0.238 3 A C -1.639 175.951 177.584 0.010 0.000 1.070 3 A CA -0.724 51.319 52.037 0.010 0.000 0.770 3 A CB -0.505 18.499 19.000 0.006 0.000 1.008 3 A HN 0.722 nan 8.150 nan 0.000 0.497 4 P HA 0.231 nan 4.420 nan 0.000 0.264 4 P C -0.063 177.236 177.300 -0.002 0.000 1.193 4 P CA 0.352 63.456 63.100 0.006 0.000 0.763 4 P CB 0.480 32.180 31.700 0.000 0.000 0.810 5 A N 3.759 126.578 122.820 -0.001 0.000 2.386 5 A HA 0.473 4.793 4.320 0.001 0.000 0.248 5 A C 0.716 178.291 177.584 -0.014 0.000 1.082 5 A CA -0.145 51.889 52.037 -0.005 0.000 0.789 5 A CB -0.157 18.842 19.000 -0.002 0.000 1.025 5 A HN 0.693 nan 8.150 nan 0.000 0.490 6 A N 0.495 123.306 122.820 -0.014 0.000 2.511 6 A HA 0.484 4.804 4.320 0.001 0.000 0.242 6 A C 1.560 179.130 177.584 -0.024 0.000 1.069 6 A CA 0.771 52.796 52.037 -0.019 0.000 0.763 6 A CB -0.747 18.243 19.000 -0.015 0.000 1.001 6 A HN 2.750 nan 8.150 nan 0.000 0.498 7 G N 1.240 110.019 108.800 -0.034 0.000 2.176 7 G HA2 -0.163 3.797 3.960 0.001 0.000 0.253 7 G HA3 -0.163 3.797 3.960 0.001 0.000 0.253 7 G C 0.547 175.417 174.900 -0.050 0.000 0.979 7 G CA 0.870 45.946 45.100 -0.040 0.000 0.641 7 G HN 2.130 nan 8.290 nan 0.000 0.530 8 S N -0.900 114.769 115.700 -0.052 0.000 2.672 8 S HA 0.673 5.143 4.470 0.001 0.000 0.276 8 S C 1.343 175.866 174.600 -0.128 0.000 1.207 8 S CA 0.732 58.894 58.200 -0.064 0.000 1.002 8 S CB 1.722 64.902 63.200 -0.034 0.000 0.998 8 S HN 0.352 nan 8.310 nan 0.000 0.542 9 T N 1.455 115.880 114.554 -0.215 0.000 2.821 9 T HA -0.009 4.342 4.350 0.001 0.000 0.267 9 T C 1.653 176.114 174.700 -0.398 0.000 1.046 9 T CA 1.282 63.129 62.100 -0.422 0.000 1.139 9 T CB -0.578 67.739 68.868 -0.918 0.000 0.871 9 T HN 0.504 nan 8.240 nan 0.000 0.454 10 L N 0.804 121.855 121.223 -0.286 0.000 2.201 10 L HA -0.089 4.252 4.340 0.001 0.000 0.212 10 L C 2.468 179.284 176.870 -0.090 0.000 1.105 10 L CA 1.182 55.936 54.840 -0.144 0.000 0.775 10 L CB -0.454 41.595 42.059 -0.018 0.000 0.913 10 L HN 0.243 nan 8.230 nan 0.000 0.440 11 D N 0.333 120.682 120.400 -0.084 0.000 2.123 11 D HA -0.224 4.417 4.640 0.001 0.000 0.200 11 D C 2.213 178.475 176.300 -0.063 0.000 0.976 11 D CA 1.190 55.156 54.000 -0.056 0.000 0.831 11 D CB 0.142 40.914 40.800 -0.047 0.000 0.974 11 D HN 0.073 nan 8.370 nan 0.000 0.469 12 K N 0.065 120.410 120.400 -0.090 0.000 2.057 12 K HA -0.127 4.193 4.320 0.001 0.000 0.207 12 K C 2.216 178.775 176.600 -0.068 0.000 1.049 12 K CA 1.254 57.492 56.287 -0.082 0.000 0.931 12 K CB -0.220 32.215 32.500 -0.108 0.000 0.714 12 K HN 0.218 nan 8.250 nan 0.000 0.440 13 I N 1.056 121.574 120.570 -0.087 0.000 2.179 13 I HA -0.263 3.908 4.170 0.001 0.000 0.242 13 I C 2.545 178.648 176.117 -0.023 0.000 1.088 13 I CA 1.254 62.525 61.300 -0.050 0.000 1.357 13 I CB -0.389 37.578 38.000 -0.055 0.000 1.051 13 I HN 0.297 nan 8.210 nan 0.000 0.409 14 A N 0.751 123.557 122.820 -0.025 0.000 1.902 14 A HA -0.216 4.104 4.320 0.001 0.000 0.217 14 A C 2.304 179.882 177.584 -0.010 0.000 1.181 14 A CA 1.627 53.657 52.037 -0.010 0.000 0.623 14 A CB -0.445 18.550 19.000 -0.010 0.000 0.818 14 A HN 0.319 nan 8.150 nan 0.000 0.443 15 K N -0.436 119.953 120.400 -0.018 0.000 2.211 15 K HA -0.035 4.285 4.320 0.001 0.000 0.203 15 K C 1.352 177.945 176.600 -0.012 0.000 1.050 15 K CA 1.157 57.435 56.287 -0.015 0.000 0.945 15 K CB -0.105 32.383 32.500 -0.020 0.000 0.732 15 K HN 0.440 nan 8.250 nan 0.000 0.451 16 N N -0.351 118.341 118.700 -0.013 0.000 2.392 16 N HA -0.024 4.716 4.740 0.001 0.000 0.177 16 N C 0.806 176.316 175.510 0.000 0.000 1.066 16 N CA 0.877 53.923 53.050 -0.008 0.000 0.895 16 N CB 1.007 39.488 38.487 -0.010 0.000 0.988 16 N HN 0.293 nan 8.380 nan 0.000 0.457 17 G N 0.985 109.787 108.800 0.002 0.000 2.179 17 G HA2 -0.235 3.725 3.960 0.001 0.000 0.257 17 G HA3 -0.235 3.725 3.960 0.001 0.000 0.257 17 G C -0.293 174.617 174.900 0.017 0.000 1.010 17 G CA 0.490 45.596 45.100 0.010 0.000 0.736 17 G HN 0.195 nan 8.290 nan 0.000 0.513 18 V N 0.045 119.970 119.914 0.019 0.000 2.969 18 V HA 0.660 4.780 4.120 0.001 0.000 0.304 18 V C -0.147 175.972 176.094 0.042 0.000 1.192 18 V CA -0.820 61.499 62.300 0.031 0.000 0.962 18 V CB 2.359 34.198 31.823 0.026 0.000 1.045 18 V HN 0.471 nan 8.190 nan 0.000 0.428 19 I N 3.555 124.167 120.570 0.071 0.000 2.378 19 I HA 0.624 4.795 4.170 0.001 0.000 0.291 19 I C -0.974 175.210 176.117 0.111 0.000 0.992 19 I CA -0.603 60.765 61.300 0.113 0.000 1.154 19 I CB 1.524 39.634 38.000 0.182 0.000 1.315 19 I HN 0.441 nan 8.210 nan 0.000 0.448 20 V N 8.165 128.144 119.914 0.109 0.000 2.333 20 V HA 0.272 4.392 4.120 0.001 0.000 0.274 20 V C -0.033 176.102 176.094 0.069 0.000 1.028 20 V CA -0.568 61.786 62.300 0.090 0.000 0.851 20 V CB 1.193 33.072 31.823 0.093 0.000 1.000 20 V HN 0.467 nan 8.190 nan 0.000 0.456 21 V N 4.747 124.645 119.914 -0.027 0.000 2.350 21 V HA 0.562 4.682 4.120 0.001 0.000 0.276 21 V C 0.991 176.950 176.094 -0.225 0.000 1.028 21 V CA -0.308 61.837 62.300 -0.259 0.000 0.860 21 V CB 1.300 32.983 31.823 -0.232 0.000 0.990 21 V HN 0.910 nan 8.190 nan 0.000 0.453 22 G N 3.618 112.175 108.800 -0.405 0.000 2.467 22 G HA2 0.559 4.520 3.960 0.001 0.000 0.257 22 G HA3 0.559 4.520 3.960 0.001 0.000 0.257 22 G C -0.589 174.025 174.900 -0.476 0.000 1.227 22 G CA -0.082 44.589 45.100 -0.715 0.000 0.835 22 G HN 1.098 nan 8.290 nan 0.000 0.556 23 H N -0.936 117.882 119.070 -0.421 0.000 2.990 23 H HA 0.742 5.298 4.556 0.001 0.000 0.336 23 H C -0.515 174.643 175.328 -0.285 0.000 1.306 23 H CA -1.266 54.599 56.048 -0.305 0.000 1.118 23 H CB 1.124 30.746 29.762 -0.233 0.000 1.856 23 H HN 0.391 nan 8.280 nan 0.000 0.538 24 R N 0.255 120.698 120.500 -0.096 0.000 2.674 24 R HA 0.298 4.639 4.340 0.001 0.000 0.266 24 R C 0.113 176.310 176.300 -0.171 0.000 1.016 24 R CA -0.631 55.372 56.100 -0.161 0.000 1.062 24 R CB 0.706 30.954 30.300 -0.088 0.000 1.142 24 R HN 0.960 nan 8.270 nan 0.000 0.517 25 E N -0.345 119.682 120.200 -0.288 0.000 2.413 25 E HA 0.060 4.411 4.350 0.001 0.000 0.203 25 E C 0.111 176.572 176.600 -0.231 0.000 0.957 25 E CA 0.268 56.344 56.400 -0.541 0.000 0.950 25 E CB 0.633 30.135 29.700 -0.330 0.000 0.957 25 E HN 0.301 nan 8.360 nan 0.000 0.497 26 S N 0.562 116.218 115.700 -0.074 0.000 2.825 26 S HA 0.174 4.644 4.470 0.001 0.000 0.242 26 S C -0.740 173.941 174.600 0.135 0.000 0.980 26 S CA -0.282 57.938 58.200 0.034 0.000 1.107 26 S CB 0.399 63.620 63.200 0.034 0.000 1.172 26 S HN -0.102 nan 8.310 nan 0.000 0.483 27 S N 1.807 117.587 115.700 0.133 0.000 2.457 27 S HA 0.380 4.850 4.470 0.001 0.000 0.216 27 S C -0.154 174.522 174.600 0.127 0.000 1.392 27 S CA -0.376 57.943 58.200 0.198 0.000 1.102 27 S CB 0.825 64.127 63.200 0.169 0.000 1.114 27 S HN 0.368 nan 8.310 nan 0.000 0.484 28 V N 5.055 124.900 119.914 -0.115 0.000 2.498 28 V HA 0.366 4.487 4.120 0.001 0.000 0.279 28 V C -1.833 174.032 176.094 -0.382 0.000 1.048 28 V CA -1.703 60.271 62.300 -0.543 0.000 0.967 28 V CB 1.225 32.585 31.823 -0.772 0.000 0.988 28 V HN 0.470 nan 8.190 nan 0.000 0.473 29 P HA 0.332 nan 4.420 nan 0.000 0.239 29 P C 0.000 176.861 177.300 -0.733 0.000 1.880 29 P CA -0.173 62.461 63.100 -0.776 0.000 1.088 29 P CB 0.141 31.358 31.700 -0.805 0.000 1.721 30 F N -0.554 119.304 119.950 -0.153 0.000 2.315 30 F HA 0.228 4.756 4.527 0.000 0.000 0.284 30 F C 1.276 177.022 175.800 -0.089 0.000 1.049 30 F CA 0.525 58.497 58.000 -0.047 0.000 1.323 30 F CB -0.049 38.993 39.000 0.069 0.000 1.113 30 F HN -0.016 nan 8.300 nan 0.000 0.544 31 S N -0.348 115.474 115.700 0.204 0.000 2.680 31 S HA 0.522 4.993 4.470 0.001 0.000 0.262 31 S C -1.448 173.221 174.600 0.115 0.000 1.138 31 S CA -0.473 57.757 58.200 0.050 0.000 1.072 31 S CB 0.012 63.230 63.200 0.031 0.000 1.097 31 S HN 0.294 nan 8.310 nan 0.000 0.468 32 Y N 1.207 121.380 120.300 -0.212 0.000 2.750 32 Y HA 0.616 5.166 4.550 0.001 0.000 0.335 32 Y C -1.858 173.936 175.900 -0.177 0.000 1.252 32 Y CA -1.609 56.350 58.100 -0.235 0.000 1.064 32 Y CB 0.617 38.993 38.460 -0.140 0.000 1.321 32 Y HN 0.427 nan 8.280 nan 0.000 0.451 33 Y N 1.902 122.208 120.300 0.010 0.000 2.335 33 Y HA 0.162 4.712 4.550 0.000 0.000 0.331 33 Y C 0.589 176.418 175.900 -0.118 0.000 1.094 33 Y CA -0.481 57.562 58.100 -0.095 0.000 1.253 33 Y CB 0.971 39.434 38.460 0.006 0.000 1.203 33 Y HN 0.745 nan 8.280 nan 0.000 0.508 34 D N 0.744 121.121 120.400 -0.038 0.000 2.339 34 D HA -0.074 4.566 4.640 0.001 0.000 0.217 34 D C -0.059 176.262 176.300 0.035 0.000 1.050 34 D CA 0.056 54.033 54.000 -0.038 0.000 0.856 34 D CB -0.196 40.541 40.800 -0.106 0.000 0.922 34 D HN 0.537 nan 8.370 nan 0.000 0.518 35 N N 0.364 119.088 118.700 0.040 0.000 2.714 35 N HA -0.157 4.584 4.740 0.001 0.000 0.250 35 N C -0.331 175.169 175.510 -0.017 0.000 1.117 35 N CA 0.663 53.718 53.050 0.007 0.000 0.719 35 N CB -1.065 37.443 38.487 0.035 0.000 1.081 35 N HN 0.430 nan 8.380 nan 0.000 0.557 36 Q N -0.497 119.285 119.800 -0.031 0.000 2.084 36 Q HA 0.194 4.534 4.340 0.001 0.000 0.230 36 Q C 0.136 176.105 176.000 -0.053 0.000 0.806 36 Q CA -0.022 55.759 55.803 -0.037 0.000 1.083 36 Q CB 0.476 29.196 28.738 -0.030 0.000 1.208 36 Q HN 0.458 nan 8.270 nan 0.000 0.462 37 Q N -0.450 119.306 119.800 -0.073 0.000 2.466 37 Q HA -0.176 4.165 4.340 0.001 0.000 0.248 37 Q C -0.484 175.465 176.000 -0.085 0.000 0.791 37 Q CA 1.152 56.900 55.803 -0.092 0.000 1.225 37 Q CB -1.073 27.621 28.738 -0.073 0.000 1.418 37 Q HN 0.218 nan 8.270 nan 0.000 0.662 38 K N 0.126 120.482 120.400 -0.072 0.000 2.400 38 K HA 0.695 5.015 4.320 0.001 0.000 0.246 38 K C -0.620 175.932 176.600 -0.081 0.000 0.995 38 K CA -0.828 55.410 56.287 -0.081 0.000 0.840 38 K CB 2.550 34.999 32.500 -0.085 0.000 1.293 38 K HN -0.140 nan 8.250 nan 0.000 0.445 39 V N 2.696 122.515 119.914 -0.158 0.000 2.350 39 V HA 0.334 4.455 4.120 0.001 0.000 0.276 39 V C -0.123 175.790 176.094 -0.302 0.000 1.028 39 V CA -0.559 61.581 62.300 -0.266 0.000 0.860 39 V CB 1.037 32.560 31.823 -0.499 0.000 0.990 39 V HN 0.611 nan 8.190 nan 0.000 0.453 40 V N 2.264 121.917 119.914 -0.436 0.000 3.156 40 V HA 1.169 5.290 4.120 0.001 0.000 0.311 40 V C -0.007 175.634 176.094 -0.755 0.000 1.208 40 V CA -0.171 61.840 62.300 -0.482 0.000 1.063 40 V CB 1.664 33.301 31.823 -0.310 0.000 1.098 40 V HN 1.522 nan 8.190 nan 0.000 0.452 41 G N -0.908 107.190 108.800 -1.170 0.000 2.339 41 G HA2 0.078 4.038 3.960 0.001 0.000 0.381 41 G HA3 0.078 4.038 3.960 0.001 0.000 0.381 41 G C -0.701 173.346 174.900 -1.421 0.000 1.400 41 G CA 0.092 44.240 45.100 -1.586 0.000 1.002 41 G HN 1.870 nan 8.290 nan 0.000 0.633 42 Y N 0.732 120.180 120.300 -1.420 0.000 2.165 42 Y HA -0.057 4.493 4.550 0.001 0.000 0.286 42 Y C 2.863 178.804 175.900 0.069 0.000 1.155 42 Y CA 3.131 60.941 58.100 -0.482 0.000 1.164 42 Y CB -0.111 38.372 38.460 0.039 0.000 0.978 42 Y HN 0.445 nan 8.280 nan 0.000 0.513 43 S N -0.293 115.502 115.700 0.159 0.000 2.387 43 S HA -0.179 4.292 4.470 0.001 0.000 0.226 43 S C 1.803 176.486 174.600 0.139 0.000 1.026 43 S CA 1.101 59.486 58.200 0.308 0.000 0.972 43 S CB -0.319 63.129 63.200 0.414 0.000 0.814 43 S HN 0.443 nan 8.310 nan 0.000 0.477 44 Q N 1.650 121.413 119.800 -0.063 0.000 2.226 44 Q HA -0.107 4.234 4.340 0.001 0.000 0.204 44 Q C 1.216 177.119 176.000 -0.161 0.000 0.975 44 Q CA 1.273 57.014 55.803 -0.105 0.000 0.866 44 Q CB -0.398 28.211 28.738 -0.214 0.000 0.915 44 Q HN 0.333 nan 8.270 nan 0.000 0.440 45 D N -1.278 118.897 120.400 -0.375 0.000 2.144 45 D HA -0.165 4.476 4.640 0.001 0.000 0.199 45 D C 1.316 177.341 176.300 -0.458 0.000 0.984 45 D CA 1.027 54.602 54.000 -0.707 0.000 0.834 45 D CB -0.151 39.695 40.800 -1.590 0.000 0.955 45 D HN 0.384 nan 8.370 nan 0.000 0.465 46 Y N 1.056 121.299 120.300 -0.094 0.000 2.242 46 Y HA -0.104 4.446 4.550 0.000 0.000 0.291 46 Y C 2.757 178.753 175.900 0.160 0.000 1.137 46 Y CA 0.936 59.153 58.100 0.195 0.000 1.181 46 Y CB -0.349 38.236 38.460 0.208 0.000 0.989 46 Y HN -0.122 nan 8.280 nan 0.000 0.527 47 S N 0.176 116.076 115.700 0.332 0.000 2.370 47 S HA -0.192 4.279 4.470 0.001 0.000 0.226 47 S C 1.778 176.566 174.600 0.313 0.000 1.033 47 S CA 1.383 59.845 58.200 0.437 0.000 1.011 47 S CB -0.351 63.029 63.200 0.300 0.000 0.852 47 S HN 0.511 nan 8.310 nan 0.000 0.457 48 N N 1.866 120.649 118.700 0.139 0.000 2.188 48 N HA 0.014 4.754 4.740 0.001 0.000 0.184 48 N C 1.792 177.370 175.510 0.113 0.000 1.018 48 N CA 1.208 54.312 53.050 0.090 0.000 0.858 48 N CB -0.570 37.911 38.487 -0.010 0.000 0.989 48 N HN 0.428 nan 8.380 nan 0.000 0.426 49 A N 1.133 124.036 122.820 0.137 0.000 1.898 49 A HA -0.012 4.309 4.320 0.001 0.000 0.216 49 A C 2.320 179.970 177.584 0.111 0.000 1.181 49 A CA 0.744 52.874 52.037 0.155 0.000 0.620 49 A CB -0.554 18.597 19.000 0.252 0.000 0.819 49 A HN 0.183 nan 8.150 nan 0.000 0.442 50 I N -0.536 120.093 120.570 0.097 0.000 2.252 50 I HA -0.198 3.972 4.170 0.001 0.000 0.245 50 I C 2.324 178.455 176.117 0.023 0.000 1.102 50 I CA 0.919 62.193 61.300 -0.043 0.000 1.385 50 I CB -0.237 37.575 38.000 -0.313 0.000 1.064 50 I HN 0.144 nan 8.210 nan 0.000 0.414 51 V N 0.625 120.630 119.914 0.152 0.000 2.332 51 V HA -0.254 3.866 4.120 0.001 0.000 0.248 51 V C 2.497 178.662 176.094 0.118 0.000 1.055 51 V CA 1.735 64.148 62.300 0.187 0.000 1.038 51 V CB -0.582 31.366 31.823 0.208 0.000 0.651 51 V HN 0.399 nan 8.190 nan 0.000 0.450 52 E N 0.233 120.489 120.200 0.094 0.000 2.110 52 E HA -0.152 4.199 4.350 0.001 0.000 0.193 52 E C 2.334 178.970 176.600 0.061 0.000 0.988 52 E CA 1.455 57.898 56.400 0.072 0.000 0.804 52 E CB -0.542 29.198 29.700 0.067 0.000 0.745 52 E HN 0.585 nan 8.360 nan 0.000 0.458 53 A N 0.851 123.702 122.820 0.052 0.000 1.930 53 A HA -0.110 4.211 4.320 0.001 0.000 0.217 53 A C 2.592 180.207 177.584 0.051 0.000 1.175 53 A CA 1.214 53.273 52.037 0.036 0.000 0.627 53 A CB -0.521 18.483 19.000 0.007 0.000 0.815 53 A HN 0.136 nan 8.150 nan 0.000 0.443 54 V N 0.166 120.125 119.914 0.076 0.000 2.358 54 V HA -0.255 3.866 4.120 0.001 0.000 0.246 54 V C 2.428 178.574 176.094 0.085 0.000 1.047 54 V CA 2.283 64.650 62.300 0.112 0.000 1.035 54 V CB -0.617 31.310 31.823 0.174 0.000 0.658 54 V HN 0.539 nan 8.190 nan 0.000 0.452 55 K N 0.029 120.475 120.400 0.077 0.000 2.097 55 K HA -0.234 4.086 4.320 0.001 0.000 0.206 55 K C 2.266 178.894 176.600 0.048 0.000 1.049 55 K CA 1.626 57.949 56.287 0.060 0.000 0.933 55 K CB -0.182 32.353 32.500 0.057 0.000 0.717 55 K HN 0.373 nan 8.250 nan 0.000 0.442 56 K N 1.491 121.919 120.400 0.046 0.000 2.031 56 K HA -0.194 4.127 4.320 0.001 0.000 0.205 56 K C 2.152 178.773 176.600 0.035 0.000 1.049 56 K CA 1.440 57.749 56.287 0.036 0.000 0.939 56 K CB 0.034 32.554 32.500 0.033 0.000 0.717 56 K HN -0.184 nan 8.250 nan 0.000 0.438 57 K N 1.087 121.512 120.400 0.042 0.000 2.063 57 K HA -0.089 4.231 4.320 0.001 0.000 0.208 57 K C 1.655 178.278 176.600 0.038 0.000 1.048 57 K CA 1.482 57.793 56.287 0.041 0.000 0.928 57 K CB -0.127 32.406 32.500 0.055 0.000 0.713 57 K HN 0.241 nan 8.250 nan 0.000 0.442 58 L N 0.277 121.525 121.223 0.041 0.000 2.592 58 L HA 0.134 4.474 4.340 0.001 0.000 0.227 58 L C 0.456 177.342 176.870 0.027 0.000 1.127 58 L CA 0.217 55.076 54.840 0.033 0.000 0.884 58 L CB -0.554 41.526 42.059 0.035 0.000 1.065 58 L HN 0.448 nan 8.230 nan 0.000 0.457 59 N N 1.576 120.293 118.700 0.028 0.000 2.735 59 N HA -0.203 4.538 4.740 0.001 0.000 0.248 59 N C -0.406 175.118 175.510 0.023 0.000 1.083 59 N CA 0.428 53.492 53.050 0.023 0.000 0.703 59 N CB -0.327 38.171 38.487 0.019 0.000 1.005 59 N HN 0.385 nan 8.380 nan 0.000 0.550 60 K N 0.114 120.530 120.400 0.027 0.000 2.687 60 K HA 0.219 4.539 4.320 0.001 0.000 0.197 60 K C -1.803 174.815 176.600 0.030 0.000 1.049 60 K CA -1.401 54.902 56.287 0.026 0.000 1.030 60 K CB 1.673 34.188 32.500 0.025 0.000 1.261 60 K HN 0.083 nan 8.250 nan 0.000 0.565 61 P HA -0.179 nan 4.420 nan 0.000 0.222 61 P C 0.200 177.516 177.300 0.028 0.000 1.147 61 P CA 1.233 64.350 63.100 0.028 0.000 0.790 61 P CB 0.257 31.971 31.700 0.024 0.000 0.780 62 D N -0.654 119.761 120.400 0.024 0.000 2.358 62 D HA 0.028 4.668 4.640 0.001 0.000 0.224 62 D C 0.558 176.873 176.300 0.025 0.000 1.123 62 D CA -0.693 53.321 54.000 0.022 0.000 0.833 62 D CB -0.726 40.085 40.800 0.017 0.000 0.946 62 D HN 0.076 nan 8.370 nan 0.000 0.505 63 L N 1.656 122.898 121.223 0.032 0.000 2.540 63 L HA 0.026 4.367 4.340 0.001 0.000 0.276 63 L C 0.466 177.359 176.870 0.038 0.000 1.212 63 L CA 0.247 55.108 54.840 0.036 0.000 0.893 63 L CB 0.497 42.585 42.059 0.047 0.000 1.138 63 L HN 0.074 nan 8.230 nan 0.000 0.491 64 Q N 3.363 123.183 119.800 0.034 0.000 2.352 64 Q HA 0.353 4.694 4.340 0.001 0.000 0.260 64 Q C -1.384 174.643 176.000 0.045 0.000 0.976 64 Q CA -0.452 55.370 55.803 0.033 0.000 0.881 64 Q CB 0.922 29.675 28.738 0.025 0.000 1.235 64 Q HN 0.600 nan 8.270 nan 0.000 0.419 65 V N 4.738 124.678 119.914 0.044 0.000 2.409 65 V HA 0.392 4.512 4.120 0.001 0.000 0.291 65 V C -0.629 175.490 176.094 0.041 0.000 1.020 65 V CA -0.685 61.648 62.300 0.055 0.000 0.848 65 V CB 1.643 33.501 31.823 0.059 0.000 0.990 65 V HN 0.740 nan 8.190 nan 0.000 0.430 66 K N 5.116 125.543 120.400 0.046 0.000 2.244 66 K HA 0.678 4.999 4.320 0.001 0.000 0.260 66 K C -1.250 175.377 176.600 0.045 0.000 0.951 66 K CA -0.616 55.695 56.287 0.041 0.000 0.826 66 K CB 2.338 34.863 32.500 0.041 0.000 1.108 66 K HN 0.500 nan 8.250 nan 0.000 0.433 67 L N 4.997 126.255 121.223 0.057 0.000 2.272 67 L HA 0.500 4.840 4.340 0.001 0.000 0.289 67 L C -0.508 176.462 176.870 0.166 0.000 1.032 67 L CA -0.596 54.316 54.840 0.120 0.000 0.810 67 L CB 0.855 42.954 42.059 0.067 0.000 1.205 67 L HN 0.467 nan 8.230 nan 0.000 0.422 68 I N 5.164 125.788 120.570 0.089 0.000 2.418 68 I HA 0.355 4.525 4.170 0.001 0.000 0.287 68 I C -2.342 173.524 176.117 -0.418 0.000 1.008 68 I CA -2.115 59.146 61.300 -0.066 0.000 1.104 68 I CB 2.359 40.335 38.000 -0.041 0.000 1.264 68 I HN 0.279 nan 8.210 nan 0.000 0.438 69 P HA 0.270 nan 4.420 nan 0.000 0.271 69 P C -0.767 176.275 177.300 -0.430 0.000 1.216 69 P CA 0.043 62.730 63.100 -0.687 0.000 0.771 69 P CB 0.576 32.119 31.700 -0.261 0.000 0.864 70 I N -0.955 119.338 120.570 -0.461 0.000 3.239 70 I HA 0.823 4.993 4.170 0.001 0.000 0.314 70 I C -0.476 175.498 176.117 -0.239 0.000 1.126 70 I CA -0.962 60.148 61.300 -0.317 0.000 0.973 70 I CB 2.583 40.321 38.000 -0.436 0.000 1.252 70 I HN 0.282 nan 8.210 nan 0.000 0.463 71 T N -1.317 113.143 114.554 -0.156 0.000 2.907 71 T HA 0.379 4.729 4.350 0.001 0.000 0.290 71 T C 0.570 175.212 174.700 -0.097 0.000 1.066 71 T CA -0.457 61.561 62.100 -0.137 0.000 1.012 71 T CB 1.550 70.355 68.868 -0.106 0.000 1.184 71 T HN 0.593 nan 8.240 nan 0.000 0.522 72 S N -0.012 115.629 115.700 -0.098 0.000 2.399 72 S HA -0.125 4.345 4.470 0.001 0.000 0.231 72 S C 1.922 176.521 174.600 -0.002 0.000 1.022 72 S CA 1.455 59.634 58.200 -0.035 0.000 0.983 72 S CB -0.461 62.731 63.200 -0.013 0.000 0.803 72 S HN 0.795 nan 8.310 nan 0.000 0.480 73 Q N 2.432 122.223 119.800 -0.015 0.000 2.096 73 Q HA -0.026 4.314 4.340 0.001 0.000 0.197 73 Q C 1.484 177.493 176.000 0.014 0.000 0.964 73 Q CA 1.590 57.396 55.803 0.005 0.000 0.838 73 Q CB -0.257 28.478 28.738 -0.004 0.000 0.906 73 Q HN 0.637 nan 8.270 nan 0.000 0.444 74 N N -0.144 118.560 118.700 0.005 0.000 2.280 74 N HA -0.066 4.674 4.740 0.001 0.000 0.192 74 N C 1.162 176.713 175.510 0.069 0.000 1.109 74 N CA 0.487 53.553 53.050 0.025 0.000 0.855 74 N CB -0.372 38.122 38.487 0.010 0.000 0.974 74 N HN 0.391 nan 8.380 nan 0.000 0.482 75 R N 0.660 121.204 120.500 0.074 0.000 2.091 75 R HA -0.048 4.292 4.340 0.001 0.000 0.238 75 R C 1.607 178.048 176.300 0.235 0.000 1.136 75 R CA 1.447 57.653 56.100 0.176 0.000 0.959 75 R CB -0.813 29.554 30.300 0.112 0.000 0.856 75 R HN 0.217 nan 8.270 nan 0.000 0.437 76 I N 1.250 121.894 120.570 0.123 0.000 2.233 76 I HA -0.098 4.072 4.170 0.001 0.000 0.243 76 I C -0.551 175.579 176.117 0.022 0.000 1.093 76 I CA 0.626 61.966 61.300 0.065 0.000 1.380 76 I CB -1.038 36.995 38.000 0.055 0.000 1.067 76 I HN 0.124 nan 8.210 nan 0.000 0.413 77 P HA -0.146 nan 4.420 nan 0.000 0.216 77 P C 1.785 179.083 177.300 -0.003 0.000 1.150 77 P CA 1.209 64.314 63.100 0.009 0.000 0.837 77 P CB 0.075 31.787 31.700 0.019 0.000 0.786 78 L N -1.665 119.589 121.223 0.051 0.000 2.141 78 L HA -0.110 4.231 4.340 0.001 0.000 0.209 78 L C 2.252 179.020 176.870 -0.171 0.000 1.094 78 L CA 1.427 56.306 54.840 0.065 0.000 0.763 78 L CB -1.513 40.714 42.059 0.281 0.000 0.908 78 L HN -0.040 nan 8.230 nan 0.000 0.437 79 L N -0.892 120.134 121.223 -0.327 0.000 2.044 79 L HA -0.185 4.155 4.340 0.001 0.000 0.205 79 L C 2.434 179.082 176.870 -0.370 0.000 1.075 79 L CA 1.603 56.010 54.840 -0.722 0.000 0.747 79 L CB -0.496 41.249 42.059 -0.523 0.000 0.903 79 L HN 0.316 nan 8.230 nan 0.000 0.435 80 Q N -0.124 119.556 119.800 -0.200 0.000 2.226 80 Q HA -0.148 4.192 4.340 0.001 0.000 0.204 80 Q C 0.853 176.786 176.000 -0.113 0.000 0.975 80 Q CA 1.328 57.052 55.803 -0.131 0.000 0.866 80 Q CB -0.380 28.312 28.738 -0.077 0.000 0.915 80 Q HN 0.721 nan 8.270 nan 0.000 0.440 81 N N -0.910 117.723 118.700 -0.110 0.000 2.235 81 N HA 0.070 4.810 4.740 0.001 0.000 0.209 81 N C 0.671 176.124 175.510 -0.095 0.000 1.122 81 N CA 0.686 53.687 53.050 -0.081 0.000 0.845 81 N CB 0.768 39.224 38.487 -0.051 0.000 1.004 81 N HN 0.194 nan 8.380 nan 0.000 0.499 82 G N -0.288 108.421 108.800 -0.152 0.000 2.147 82 G HA2 -0.323 3.637 3.960 0.001 0.000 0.244 82 G HA3 -0.323 3.637 3.960 0.001 0.000 0.244 82 G C 0.804 175.639 174.900 -0.108 0.000 1.005 82 G CA 0.746 45.755 45.100 -0.152 0.000 0.713 82 G HN 0.363 nan 8.290 nan 0.000 0.515 83 T N -0.454 114.047 114.554 -0.090 0.000 2.833 83 T HA 0.215 4.565 4.350 0.001 0.000 0.269 83 T C 0.811 175.581 174.700 0.116 0.000 1.054 83 T CA 1.810 63.925 62.100 0.025 0.000 1.135 83 T CB -0.188 68.729 68.868 0.083 0.000 0.869 83 T HN 1.175 nan 8.240 nan 0.000 0.466 84 F N -1.169 118.758 119.950 -0.038 0.000 2.643 84 F HA 0.638 5.166 4.527 0.001 0.000 0.314 84 F C -0.200 175.591 175.800 -0.016 0.000 1.096 84 F CA -1.383 56.590 58.000 -0.045 0.000 0.953 84 F CB 1.064 40.015 39.000 -0.081 0.000 1.345 84 F HN -0.330 nan 8.300 nan 0.000 0.468 85 D N 0.819 121.317 120.400 0.163 0.000 2.262 85 D HA 0.139 4.779 4.640 0.001 0.000 0.212 85 D C -0.225 176.324 176.300 0.414 0.000 0.964 85 D CA 1.614 55.695 54.000 0.135 0.000 0.875 85 D CB 0.559 41.451 40.800 0.153 0.000 0.996 85 D HN 0.465 nan 8.370 nan 0.000 0.497 86 F N 0.201 120.433 119.950 0.470 0.000 2.770 86 F HA 0.515 5.042 4.527 0.001 0.000 0.313 86 F C -2.067 173.988 175.800 0.426 0.000 1.154 86 F CA -1.288 56.990 58.000 0.462 0.000 0.923 86 F CB 1.189 40.427 39.000 0.396 0.000 1.301 86 F HN -0.253 nan 8.300 nan 0.000 0.449 87 E N 0.655 120.973 120.200 0.198 0.000 2.343 87 E HA 0.642 4.993 4.350 0.001 0.000 0.278 87 E C -2.110 174.580 176.600 0.150 0.000 0.910 87 E CA -0.690 55.650 56.400 -0.102 0.000 0.757 87 E CB 1.603 31.138 29.700 -0.275 0.000 1.218 87 E HN 0.895 nan 8.360 nan 0.000 0.435 88 c N 3.172 121.841 118.600 0.115 0.000 2.316 88 c HA 0.974 5.545 4.570 0.001 0.000 0.324 88 c C 0.702 174.850 174.090 0.097 0.000 1.226 88 c CA 0.398 56.834 56.329 0.178 0.000 1.450 88 c CB 0.084 42.760 42.510 0.276 0.000 2.123 88 c HN 0.994 nan 8.230 nan 0.000 0.454 89 G N 1.779 110.605 108.800 0.043 0.000 3.517 89 G HA2 0.442 4.402 3.960 0.001 0.000 0.173 89 G HA3 0.442 4.402 3.960 0.001 0.000 0.173 89 G C 0.135 174.883 174.900 -0.254 0.000 1.340 89 G CA 0.487 45.577 45.100 -0.016 0.000 1.228 89 G HN 0.847 nan 8.290 nan 0.000 0.745 90 S N 0.532 115.925 115.700 -0.513 0.000 2.835 90 S HA 0.409 4.879 4.470 0.001 0.000 0.248 90 S C -0.407 173.587 174.600 -1.010 0.000 1.070 90 S CA -0.131 57.276 58.200 -1.323 0.000 1.090 90 S CB 0.506 63.164 63.200 -0.903 0.000 0.978 90 S HN 0.340 nan 8.310 nan 0.000 0.510 91 T N 3.084 117.325 114.554 -0.522 0.000 2.743 91 T HA 0.353 4.703 4.350 0.001 0.000 0.293 91 T C 0.084 174.720 174.700 -0.107 0.000 0.945 91 T CA 0.000 61.999 62.100 -0.169 0.000 1.030 91 T CB 1.109 70.039 68.868 0.103 0.000 0.912 91 T HN 0.315 nan 8.240 nan 0.000 0.483 92 T N 4.314 118.830 114.554 -0.063 0.000 2.870 92 T HA 0.131 4.481 4.350 0.001 0.000 0.300 92 T C 0.628 175.099 174.700 -0.383 0.000 0.989 92 T CA -0.415 61.650 62.100 -0.059 0.000 1.139 92 T CB 0.123 68.991 68.868 -0.000 0.000 0.920 92 T HN 0.526 nan 8.240 nan 0.000 0.537 93 N N 3.686 122.035 118.700 -0.586 0.000 2.414 93 N HA 0.204 4.944 4.740 0.001 0.000 0.256 93 N C -0.683 174.502 175.510 -0.541 0.000 1.029 93 N CA -0.650 51.671 53.050 -1.215 0.000 0.948 93 N CB 0.127 38.076 38.487 -0.897 0.000 1.102 93 N HN 0.735 nan 8.380 nan 0.000 0.496 94 N N 1.028 119.483 118.700 -0.408 0.000 2.525 94 N HA 0.264 5.005 4.740 0.001 0.000 0.270 94 N C 0.333 175.821 175.510 -0.038 0.000 1.321 94 N CA -0.922 52.040 53.050 -0.147 0.000 0.797 94 N CB 0.610 39.047 38.487 -0.083 0.000 1.529 94 N HN -0.018 nan 8.380 nan 0.000 0.491 95 V N -0.132 119.777 119.914 -0.007 0.000 2.332 95 V HA -0.239 3.881 4.120 0.001 0.000 0.248 95 V C 2.324 178.450 176.094 0.054 0.000 1.055 95 V CA 2.329 64.647 62.300 0.030 0.000 1.038 95 V CB -0.911 30.922 31.823 0.017 0.000 0.651 95 V HN 0.893 nan 8.190 nan 0.000 0.450 96 E N 0.478 120.704 120.200 0.044 0.000 2.058 96 E HA -0.262 4.088 4.350 0.001 0.000 0.194 96 E C 2.399 179.054 176.600 0.090 0.000 0.997 96 E CA 1.527 57.960 56.400 0.055 0.000 0.801 96 E CB -0.088 29.637 29.700 0.043 0.000 0.746 96 E HN 0.547 nan 8.360 nan 0.000 0.450 97 R N -0.045 120.535 120.500 0.132 0.000 2.189 97 R HA -0.047 4.293 4.340 0.001 0.000 0.218 97 R C 2.357 178.823 176.300 0.277 0.000 1.074 97 R CA 0.904 57.139 56.100 0.226 0.000 0.991 97 R CB -0.049 30.461 30.300 0.350 0.000 0.883 97 R HN 0.316 nan 8.270 nan 0.000 0.457 98 Q N 0.437 120.390 119.800 0.256 0.000 2.437 98 Q HA -0.100 4.240 4.340 0.001 0.000 0.210 98 Q C 1.238 177.306 176.000 0.113 0.000 0.972 98 Q CA 1.016 56.951 55.803 0.220 0.000 0.903 98 Q CB 0.215 29.062 28.738 0.181 0.000 0.967 98 Q HN 0.292 nan 8.270 nan 0.000 0.486 99 K N -0.372 120.083 120.400 0.091 0.000 2.365 99 K HA -0.023 4.297 4.320 0.001 0.000 0.197 99 K C 1.456 178.079 176.600 0.039 0.000 1.042 99 K CA 0.576 56.896 56.287 0.055 0.000 0.987 99 K CB 0.423 32.951 32.500 0.047 0.000 0.779 99 K HN 0.071 nan 8.250 nan 0.000 0.484 100 Q N -0.996 118.832 119.800 0.047 0.000 2.245 100 Q HA 0.298 4.638 4.340 0.001 0.000 0.236 100 Q C -0.086 175.903 176.000 -0.019 0.000 0.842 100 Q CA 0.123 55.937 55.803 0.018 0.000 0.945 100 Q CB 1.916 30.672 28.738 0.030 0.000 1.122 100 Q HN 0.178 nan 8.270 nan 0.000 0.506 101 A N -0.042 122.759 122.820 -0.032 0.000 2.536 101 A HA 0.841 5.161 4.320 0.001 0.000 0.293 101 A C -1.654 175.813 177.584 -0.195 0.000 1.119 101 A CA -0.083 51.864 52.037 -0.150 0.000 0.654 101 A CB 0.687 19.531 19.000 -0.259 0.000 1.291 101 A HN 0.054 nan 8.150 nan 0.000 0.439 102 A N -0.524 122.103 122.820 -0.322 0.000 2.384 102 A HA 0.923 5.243 4.320 0.001 0.000 0.312 102 A C -1.371 175.901 177.584 -0.520 0.000 1.113 102 A CA -0.408 51.490 52.037 -0.231 0.000 0.779 102 A CB 0.746 19.703 19.000 -0.072 0.000 1.307 102 A HN 1.008 nan 8.150 nan 0.000 0.436 103 F N 0.396 120.375 119.950 0.049 0.000 2.551 103 F HA 0.533 5.061 4.527 0.001 0.000 0.316 103 F C 1.044 176.859 175.800 0.025 0.000 1.089 103 F CA -0.162 57.867 58.000 0.049 0.000 0.915 103 F CB 2.364 41.395 39.000 0.051 0.000 1.186 103 F HN 0.724 nan 8.300 nan 0.000 0.456 104 S N 0.275 116.089 115.700 0.190 0.000 2.640 104 S HA 0.284 4.755 4.470 0.001 0.000 0.262 104 S C -0.337 174.322 174.600 0.098 0.000 1.232 104 S CA -0.988 57.260 58.200 0.080 0.000 0.988 104 S CB 0.483 63.695 63.200 0.019 0.000 1.034 104 S HN 0.512 nan 8.310 nan 0.000 0.569 105 D N 1.483 121.911 120.400 0.047 0.000 2.400 105 D HA 0.166 4.807 4.640 0.001 0.000 0.238 105 D C 0.023 176.360 176.300 0.060 0.000 1.157 105 D CA 0.545 54.576 54.000 0.052 0.000 0.889 105 D CB 0.336 41.162 40.800 0.042 0.000 1.199 105 D HN 0.560 nan 8.370 nan 0.000 0.436 106 T N 1.478 116.076 114.554 0.073 0.000 2.928 106 T HA 0.129 4.479 4.350 0.001 0.000 0.305 106 T C 1.572 176.356 174.700 0.141 0.000 1.035 106 T CA 0.016 62.174 62.100 0.096 0.000 1.145 106 T CB 0.229 69.130 68.868 0.056 0.000 0.963 106 T HN 0.365 nan 8.240 nan 0.000 0.545 107 I N -1.027 119.673 120.570 0.217 0.000 4.288 107 I HA 0.604 4.774 4.170 0.001 0.000 0.331 107 I C -0.155 176.396 176.117 0.724 0.000 1.322 107 I CA -0.158 61.366 61.300 0.374 0.000 1.149 107 I CB 0.508 38.558 38.000 0.083 0.000 1.112 107 I HN 0.410 nan 8.210 nan 0.000 0.403 108 F N 0.450 120.557 119.950 0.263 0.000 2.744 108 F HA 0.652 5.179 4.527 0.001 0.000 0.311 108 F C -1.643 174.048 175.800 -0.181 0.000 1.144 108 F CA -0.758 57.290 58.000 0.080 0.000 0.938 108 F CB 1.952 41.075 39.000 0.205 0.000 1.292 108 F HN -0.356 nan 8.300 nan 0.000 0.444 109 V N 4.179 123.754 119.914 -0.564 0.000 2.638 109 V HA 0.787 4.908 4.120 0.001 0.000 0.306 109 V C -0.949 174.946 176.094 -0.332 0.000 1.052 109 V CA -0.648 61.417 62.300 -0.393 0.000 0.885 109 V CB 1.699 33.306 31.823 -0.360 0.000 0.999 109 V HN 0.767 nan 8.190 nan 0.000 0.424 110 V N 1.350 121.135 119.914 -0.216 0.000 3.141 110 V HA 1.098 5.219 4.120 0.001 0.000 0.312 110 V C 0.017 176.081 176.094 -0.051 0.000 1.157 110 V CA -0.556 61.699 62.300 -0.076 0.000 1.041 110 V CB 2.081 33.863 31.823 -0.067 0.000 1.071 110 V HN 1.028 nan 8.190 nan 0.000 0.441 111 G N 0.396 109.196 108.800 -0.000 0.000 2.566 111 G HA2 0.608 4.568 3.960 0.001 0.000 0.311 111 G HA3 0.608 4.568 3.960 0.001 0.000 0.311 111 G C -0.294 174.623 174.900 0.030 0.000 1.322 111 G CA -0.122 44.976 45.100 -0.004 0.000 0.969 111 G HN 1.309 nan 8.290 nan 0.000 0.490 112 T N 0.216 114.786 114.554 0.027 0.000 2.737 112 T HA 0.606 4.957 4.350 0.001 0.000 0.296 112 T C 0.468 175.250 174.700 0.136 0.000 0.922 112 T CA -0.464 61.670 62.100 0.058 0.000 1.079 112 T CB 1.264 70.159 68.868 0.045 0.000 0.892 112 T HN 0.592 nan 8.240 nan 0.000 0.514 113 R N 2.153 122.738 120.500 0.141 0.000 3.212 113 R HA 0.777 5.117 4.340 0.001 0.000 0.240 113 R C -0.771 175.576 176.300 0.078 0.000 1.470 113 R CA -1.149 55.078 56.100 0.212 0.000 1.041 113 R CB 0.999 31.373 30.300 0.124 0.000 1.494 113 R HN 0.443 nan 8.270 nan 0.000 0.502 114 L N 1.154 122.351 121.223 -0.043 0.000 2.370 114 L HA 0.540 4.880 4.340 0.001 0.000 0.266 114 L C -1.332 175.513 176.870 -0.043 0.000 1.002 114 L CA -1.036 53.722 54.840 -0.137 0.000 0.818 114 L CB 2.031 43.893 42.059 -0.328 0.000 1.325 114 L HN 0.244 nan 8.230 nan 0.000 0.418 115 L N 1.498 122.723 121.223 0.004 0.000 2.322 115 L HA 0.793 5.134 4.340 0.001 0.000 0.281 115 L C -0.341 176.654 176.870 0.209 0.000 1.014 115 L CA 0.420 55.340 54.840 0.134 0.000 0.815 115 L CB 1.891 44.053 42.059 0.171 0.000 1.247 115 L HN 0.651 nan 8.230 nan 0.000 0.421 116 T N 3.130 117.858 114.554 0.289 0.000 2.843 116 T HA 0.341 4.691 4.350 0.001 0.000 0.302 116 T C -1.251 173.714 174.700 0.442 0.000 1.232 116 T CA -0.759 61.533 62.100 0.319 0.000 1.009 116 T CB 1.305 70.259 68.868 0.143 0.000 1.254 116 T HN 0.684 nan 8.240 nan 0.000 0.504 117 K N 2.238 122.851 120.400 0.356 0.000 2.298 117 K HA 0.302 4.623 4.320 0.001 0.000 0.280 117 K C 0.413 176.973 176.600 -0.067 0.000 1.032 117 K CA -0.546 55.725 56.287 -0.028 0.000 0.958 117 K CB 0.436 32.847 32.500 -0.149 0.000 0.978 117 K HN 0.621 nan 8.250 nan 0.000 0.472 118 K N 2.100 122.404 120.400 -0.160 0.000 2.336 118 K HA 0.154 4.474 4.320 0.001 0.000 0.262 118 K C 0.638 177.185 176.600 -0.088 0.000 0.992 118 K CA 0.191 56.422 56.287 -0.092 0.000 0.927 118 K CB 0.446 32.883 32.500 -0.105 0.000 0.956 118 K HN 0.742 nan 8.250 nan 0.000 0.495 119 G N 0.620 109.390 108.800 -0.050 0.000 2.162 119 G HA2 -0.250 3.711 3.960 0.001 0.000 0.260 119 G HA3 -0.250 3.711 3.960 0.001 0.000 0.260 119 G C 0.404 175.287 174.900 -0.029 0.000 0.976 119 G CA 0.107 45.182 45.100 -0.042 0.000 0.655 119 G HN 1.040 nan 8.290 nan 0.000 0.533 120 G N -1.194 107.594 108.800 -0.020 0.000 2.537 120 G HA2 0.523 4.483 3.960 0.001 0.000 0.297 120 G HA3 0.523 4.483 3.960 0.001 0.000 0.297 120 G C 0.280 175.181 174.900 0.002 0.000 1.310 120 G CA 0.320 45.418 45.100 -0.003 0.000 1.027 120 G HN 0.073 nan 8.290 nan 0.000 0.505 121 D N -0.529 119.876 120.400 0.007 0.000 2.349 121 D HA 0.072 4.712 4.640 0.001 0.000 0.214 121 D C 0.438 176.741 176.300 0.006 0.000 1.063 121 D CA 0.203 54.206 54.000 0.006 0.000 0.847 121 D CB 0.650 41.454 40.800 0.007 0.000 0.933 121 D HN 0.013 nan 8.370 nan 0.000 0.513 122 I N 1.430 122.004 120.570 0.006 0.000 2.301 122 I HA 0.136 4.307 4.170 0.001 0.000 0.292 122 I C 1.156 177.267 176.117 -0.010 0.000 1.046 122 I CA 0.069 61.364 61.300 -0.008 0.000 1.282 122 I CB 1.194 39.186 38.000 -0.014 0.000 1.409 122 I HN -0.255 nan 8.210 nan 0.000 0.484 123 K N 3.010 123.404 120.400 -0.010 0.000 2.464 123 K HA 0.116 4.436 4.320 0.001 0.000 0.206 123 K C -0.407 176.194 176.600 0.002 0.000 1.186 123 K CA -0.027 56.260 56.287 -0.000 0.000 0.990 123 K CB 0.851 33.358 32.500 0.011 0.000 1.003 123 K HN 0.710 nan 8.250 nan 0.000 0.562 124 D N -1.975 118.423 120.400 -0.003 0.000 2.596 124 D HA 0.108 4.748 4.640 0.001 0.000 0.262 124 D C 0.270 176.576 176.300 0.009 0.000 1.210 124 D CA -0.806 53.219 54.000 0.042 0.000 0.873 124 D CB -0.008 40.846 40.800 0.090 0.000 1.408 124 D HN -0.253 nan 8.370 nan 0.000 0.441 125 F N 0.513 120.476 119.950 0.022 0.000 2.216 125 F HA 0.034 4.561 4.527 0.001 0.000 0.300 125 F C 2.647 178.461 175.800 0.023 0.000 1.085 125 F CA 1.662 59.676 58.000 0.024 0.000 1.326 125 F CB -0.511 38.500 39.000 0.019 0.000 1.027 125 F HN 0.581 nan 8.300 nan 0.000 0.497 126 A N -0.253 122.675 122.820 0.181 0.000 1.978 126 A HA -0.201 4.120 4.320 0.001 0.000 0.220 126 A C 1.815 179.438 177.584 0.066 0.000 1.170 126 A CA 1.945 54.047 52.037 0.108 0.000 0.636 126 A CB -0.715 18.333 19.000 0.081 0.000 0.810 126 A HN 0.257 nan 8.150 nan 0.000 0.448 127 D N -0.121 120.305 120.400 0.044 0.000 2.350 127 D HA -0.036 4.604 4.640 0.001 0.000 0.216 127 D C 1.475 177.783 176.300 0.013 0.000 0.968 127 D CA 0.562 54.573 54.000 0.020 0.000 0.894 127 D CB -0.177 40.625 40.800 0.003 0.000 0.909 127 D HN 0.503 nan 8.370 nan 0.000 0.520 128 L N 0.009 121.242 121.223 0.017 0.000 2.554 128 L HA 0.008 4.349 4.340 0.001 0.000 0.226 128 L C 1.035 177.927 176.870 0.036 0.000 1.137 128 L CA -0.105 54.745 54.840 0.017 0.000 0.863 128 L CB -0.235 41.835 42.059 0.017 0.000 0.985 128 L HN -0.196 nan 8.230 nan 0.000 0.451 129 K N 1.247 121.671 120.400 0.041 0.000 2.466 129 K HA 0.088 4.408 4.320 0.001 0.000 0.278 129 K C 1.181 177.799 176.600 0.030 0.000 1.048 129 K CA 1.022 57.332 56.287 0.039 0.000 1.088 129 K CB 0.057 32.578 32.500 0.036 0.000 0.884 129 K HN 0.230 nan 8.250 nan 0.000 0.478 130 G N 2.970 111.787 108.800 0.030 0.000 2.168 130 G HA2 -0.259 3.701 3.960 0.001 0.000 0.257 130 G HA3 -0.259 3.701 3.960 0.001 0.000 0.257 130 G C -0.285 174.628 174.900 0.022 0.000 0.997 130 G CA 0.438 45.552 45.100 0.024 0.000 0.708 130 G HN 0.509 nan 8.290 nan 0.000 0.520 131 K N -0.205 120.210 120.400 0.025 0.000 2.185 131 K HA 0.803 5.124 4.320 0.001 0.000 0.240 131 K C 0.295 176.909 176.600 0.024 0.000 0.983 131 K CA -0.176 56.124 56.287 0.022 0.000 0.873 131 K CB 1.625 34.137 32.500 0.020 0.000 1.118 131 K HN 0.627 nan 8.250 nan 0.000 0.441 132 A N 1.200 124.032 122.820 0.021 0.000 2.309 132 A HA 0.493 4.813 4.320 0.001 0.000 0.290 132 A C -0.455 177.144 177.584 0.025 0.000 1.206 132 A CA -0.509 51.540 52.037 0.019 0.000 0.850 132 A CB 0.142 19.148 19.000 0.010 0.000 1.118 132 A HN 0.303 nan 8.150 nan 0.000 0.523 133 V N 3.504 123.439 119.914 0.035 0.000 2.588 133 V HA 0.470 4.591 4.120 0.001 0.000 0.304 133 V C -0.074 176.058 176.094 0.063 0.000 1.042 133 V CA -0.689 61.644 62.300 0.055 0.000 0.877 133 V CB 1.521 33.385 31.823 0.067 0.000 0.996 133 V HN 0.751 nan 8.190 nan 0.000 0.425 134 V N 5.671 125.631 119.914 0.076 0.000 2.612 134 V HA 0.871 4.991 4.120 0.001 0.000 0.301 134 V C -0.657 175.552 176.094 0.191 0.000 1.046 134 V CA -0.064 62.265 62.300 0.047 0.000 0.946 134 V CB 1.990 33.753 31.823 -0.100 0.000 1.003 134 V HN 0.758 nan 8.190 nan 0.000 0.459 135 V N 4.500 124.504 119.914 0.150 0.000 3.120 135 V HA 0.550 4.671 4.120 0.001 0.000 0.303 135 V C -0.189 176.018 176.094 0.188 0.000 1.238 135 V CA -0.317 62.156 62.300 0.288 0.000 1.008 135 V CB 2.912 34.868 31.823 0.223 0.000 1.064 135 V HN 1.002 nan 8.190 nan 0.000 0.434 136 T N 3.711 118.440 114.554 0.292 0.000 2.832 136 T HA 0.310 4.660 4.350 0.001 0.000 0.296 136 T C 0.182 174.949 174.700 0.113 0.000 0.968 136 T CA 0.077 62.283 62.100 0.177 0.000 1.107 136 T CB 0.810 69.853 68.868 0.291 0.000 0.916 136 T HN 0.802 nan 8.240 nan 0.000 0.517 137 S N 2.179 117.906 115.700 0.045 0.000 2.552 137 S HA 0.387 4.857 4.470 0.001 0.000 0.289 137 S C 1.567 176.189 174.600 0.036 0.000 1.304 137 S CA 0.416 58.637 58.200 0.034 0.000 1.063 137 S CB 0.327 63.532 63.200 0.007 0.000 0.848 137 S HN 1.179 nan 8.310 nan 0.000 0.499 138 G N 2.011 110.838 108.800 0.045 0.000 2.148 138 G HA2 -0.254 3.706 3.960 0.001 0.000 0.254 138 G HA3 -0.254 3.706 3.960 0.001 0.000 0.254 138 G C 0.186 175.125 174.900 0.064 0.000 0.981 138 G CA 0.295 45.422 45.100 0.046 0.000 0.670 138 G HN 1.065 nan 8.290 nan 0.000 0.528 139 T N -3.266 111.339 114.554 0.085 0.000 2.948 139 T HA 0.645 4.996 4.350 0.001 0.000 0.285 139 T C 1.728 176.478 174.700 0.083 0.000 1.019 139 T CA 0.766 62.926 62.100 0.101 0.000 1.013 139 T CB 1.444 70.405 68.868 0.156 0.000 1.117 139 T HN 0.762 nan 8.240 nan 0.000 0.533 140 T N -0.963 113.635 114.554 0.073 0.000 2.867 140 T HA -0.084 4.266 4.350 0.001 0.000 0.268 140 T C 2.094 176.830 174.700 0.060 0.000 1.057 140 T CA 1.227 63.360 62.100 0.055 0.000 1.136 140 T CB -0.811 68.082 68.868 0.042 0.000 0.874 140 T HN 0.479 nan 8.240 nan 0.000 0.466 141 S N 1.328 117.076 115.700 0.080 0.000 2.383 141 S HA -0.085 4.386 4.470 0.001 0.000 0.227 141 S C 2.049 176.710 174.600 0.102 0.000 1.026 141 S CA 1.270 59.525 58.200 0.092 0.000 0.981 141 S CB -0.355 62.910 63.200 0.108 0.000 0.818 141 S HN 0.756 nan 8.310 nan 0.000 0.472 142 E N 0.805 121.068 120.200 0.105 0.000 2.077 142 E HA -0.142 4.208 4.350 0.001 0.000 0.193 142 E C 1.873 178.516 176.600 0.071 0.000 0.989 142 E CA 1.279 57.736 56.400 0.095 0.000 0.800 142 E CB -0.035 29.717 29.700 0.088 0.000 0.746 142 E HN 0.288 nan 8.360 nan 0.000 0.452 143 V N 1.246 121.195 119.914 0.059 0.000 2.295 143 V HA -0.267 3.854 4.120 0.001 0.000 0.246 143 V C 2.485 178.602 176.094 0.038 0.000 1.049 143 V CA 1.589 63.915 62.300 0.044 0.000 1.024 143 V CB -0.468 31.377 31.823 0.036 0.000 0.648 143 V HN 0.337 nan 8.190 nan 0.000 0.447 144 L N -0.912 120.333 121.223 0.037 0.000 2.046 144 L HA -0.198 4.143 4.340 0.001 0.000 0.208 144 L C 2.452 179.346 176.870 0.039 0.000 1.077 144 L CA 1.250 56.103 54.840 0.021 0.000 0.747 144 L CB -0.587 41.476 42.059 0.007 0.000 0.896 144 L HN 0.320 nan 8.230 nan 0.000 0.432 145 L N 0.157 121.425 121.223 0.076 0.000 2.046 145 L HA -0.203 4.138 4.340 0.001 0.000 0.208 145 L C 2.010 178.926 176.870 0.077 0.000 1.077 145 L CA 1.922 56.824 54.840 0.104 0.000 0.747 145 L CB -0.648 41.489 42.059 0.131 0.000 0.896 145 L HN 0.222 nan 8.230 nan 0.000 0.432 146 N N -0.864 117.873 118.700 0.061 0.000 2.188 146 N HA -0.199 4.541 4.740 0.001 0.000 0.184 146 N C 1.764 177.296 175.510 0.037 0.000 1.018 146 N CA 1.215 54.294 53.050 0.048 0.000 0.858 146 N CB -0.143 38.369 38.487 0.041 0.000 0.989 146 N HN 0.296 nan 8.380 nan 0.000 0.426 147 K N 0.369 120.787 120.400 0.030 0.000 2.097 147 K HA -0.068 4.253 4.320 0.001 0.000 0.205 147 K C 1.790 178.400 176.600 0.018 0.000 1.050 147 K CA 0.699 56.997 56.287 0.019 0.000 0.938 147 K CB -0.075 32.431 32.500 0.009 0.000 0.718 147 K HN 0.062 nan 8.250 nan 0.000 0.442 148 L N 1.747 122.984 121.223 0.023 0.000 2.056 148 L HA -0.144 4.197 4.340 0.001 0.000 0.207 148 L C 1.857 178.751 176.870 0.041 0.000 1.078 148 L CA 1.695 56.550 54.840 0.026 0.000 0.749 148 L CB -0.756 41.326 42.059 0.040 0.000 0.901 148 L HN 0.214 nan 8.230 nan 0.000 0.433 149 N N -0.290 118.440 118.700 0.050 0.000 2.104 149 N HA -0.245 4.496 4.740 0.001 0.000 0.190 149 N C 1.868 177.398 175.510 0.034 0.000 1.024 149 N CA 1.718 54.797 53.050 0.048 0.000 0.853 149 N CB -0.041 38.475 38.487 0.049 0.000 1.008 149 N HN 0.588 nan 8.380 nan 0.000 0.424 150 E N 0.309 120.526 120.200 0.028 0.000 2.016 150 E HA -0.111 4.239 4.350 0.001 0.000 0.190 150 E C 1.484 178.095 176.600 0.017 0.000 0.985 150 E CA 0.878 57.291 56.400 0.021 0.000 0.802 150 E CB -0.052 29.659 29.700 0.019 0.000 0.762 150 E HN 0.433 nan 8.360 nan 0.000 0.448 151 E N -0.171 120.037 120.200 0.014 0.000 2.153 151 E HA -0.160 4.190 4.350 0.001 0.000 0.194 151 E C 1.827 178.434 176.600 0.011 0.000 0.988 151 E CA 0.685 57.090 56.400 0.010 0.000 0.811 151 E CB 0.121 29.823 29.700 0.003 0.000 0.746 151 E HN 0.240 nan 8.360 nan 0.000 0.466 152 Q N 0.611 120.421 119.800 0.017 0.000 2.282 152 Q HA 0.116 4.457 4.340 0.001 0.000 0.206 152 Q C -0.291 175.724 176.000 0.025 0.000 0.878 152 Q CA 0.090 55.906 55.803 0.021 0.000 0.944 152 Q CB 0.481 29.235 28.738 0.026 0.000 1.100 152 Q HN 0.143 nan 8.270 nan 0.000 0.509 158 I N 6.118 126.708 120.570 0.033 0.000 2.337 158 I HA 0.269 4.439 4.170 0.001 0.000 0.291 158 I C 0.326 176.460 176.117 0.027 0.000 1.046 158 I CA -0.347 60.976 61.300 0.039 0.000 1.324 158 I CB 1.004 39.033 38.000 0.049 0.000 1.409 158 I HN 0.439 nan 8.210 nan 0.000 0.494 159 I N 5.793 126.376 120.570 0.021 0.000 2.321 159 I HA 0.193 4.363 4.170 0.001 0.000 0.291 159 I C 0.048 176.168 176.117 0.004 0.000 0.998 159 I CA -0.059 61.242 61.300 0.002 0.000 1.227 159 I CB 1.253 39.241 38.000 -0.020 0.000 1.368 159 I HN 0.496 nan 8.210 nan 0.000 0.466 160 S N 5.548 121.249 115.700 0.001 0.000 2.448 160 S HA 0.657 5.127 4.470 0.001 0.000 0.320 160 S C 0.046 174.634 174.600 -0.020 0.000 1.071 160 S CA -0.617 57.586 58.200 0.006 0.000 1.113 160 S CB 1.345 64.555 63.200 0.017 0.000 0.972 160 S HN 0.706 nan 8.310 nan 0.000 0.465 161 A N 3.082 125.879 122.820 -0.038 0.000 2.294 161 A HA 0.546 4.866 4.320 0.001 0.000 0.330 161 A C 0.966 178.515 177.584 -0.058 0.000 1.133 161 A CA -0.726 51.271 52.037 -0.066 0.000 0.836 161 A CB 0.622 19.549 19.000 -0.122 0.000 1.190 161 A HN 0.791 nan 8.150 nan 0.000 0.492 162 K N -0.277 120.083 120.400 -0.066 0.000 2.057 162 K HA -0.079 4.241 4.320 0.001 0.000 0.207 162 K C -0.045 176.486 176.600 -0.115 0.000 1.049 162 K CA 1.579 57.823 56.287 -0.072 0.000 0.931 162 K CB 0.041 32.505 32.500 -0.060 0.000 0.714 162 K HN 0.745 nan 8.250 nan 0.000 0.440 163 D N -2.674 117.644 120.400 -0.137 0.000 2.610 163 D HA 0.160 4.800 4.640 0.001 0.000 0.271 163 D C 0.389 176.583 176.300 -0.176 0.000 1.174 163 D CA -0.555 53.300 54.000 -0.241 0.000 0.949 163 D CB 0.855 41.540 40.800 -0.191 0.000 1.430 163 D HN -0.015 nan 8.370 nan 0.000 0.467 164 H N -0.084 119.010 119.070 0.039 0.000 2.387 164 H HA 0.013 4.569 4.556 0.001 0.000 0.299 164 H C 1.762 177.110 175.328 0.034 0.000 1.090 164 H CA 1.285 57.400 56.048 0.112 0.000 1.332 164 H CB 0.334 30.211 29.762 0.193 0.000 1.386 164 H HN 0.414 nan 8.280 nan 0.000 0.516 165 G N 0.574 109.439 108.800 0.107 0.000 2.408 165 G HA2 -0.240 3.720 3.960 0.001 0.000 0.217 165 G HA3 -0.240 3.720 3.960 0.001 0.000 0.217 165 G C 0.957 175.871 174.900 0.023 0.000 1.150 165 G CA 1.166 46.320 45.100 0.089 0.000 0.776 165 G HN 0.389 nan 8.290 nan 0.000 0.542 166 D N 0.495 120.867 120.400 -0.047 0.000 2.144 166 D HA -0.026 4.614 4.640 0.001 0.000 0.200 166 D C 2.761 178.939 176.300 -0.203 0.000 0.978 166 D CA 1.219 55.161 54.000 -0.098 0.000 0.833 166 D CB 0.007 40.753 40.800 -0.090 0.000 0.961 166 D HN 0.241 nan 8.370 nan 0.000 0.470 167 S N -0.054 115.457 115.700 -0.315 0.000 2.356 167 S HA -0.152 4.319 4.470 0.001 0.000 0.223 167 S C 1.636 175.784 174.600 -0.753 0.000 1.032 167 S CA 0.571 58.374 58.200 -0.662 0.000 1.005 167 S CB -0.390 62.100 63.200 -1.184 0.000 0.867 167 S HN 0.293 nan 8.310 nan 0.000 0.449 168 F N 2.662 122.209 119.950 -0.671 0.000 2.126 168 F HA -0.078 4.450 4.527 0.001 0.000 0.299 168 F C 2.215 177.808 175.800 -0.344 0.000 1.096 168 F CA 1.386 59.138 58.000 -0.414 0.000 1.255 168 F CB -0.260 38.623 39.000 -0.195 0.000 0.997 168 F HN 0.005 nan 8.300 nan 0.000 0.479 169 R N -0.597 119.667 120.500 -0.395 0.000 2.189 169 R HA -0.101 4.239 4.340 0.001 0.000 0.223 169 R C 2.031 178.105 176.300 -0.377 0.000 1.092 169 R CA 1.584 57.449 56.100 -0.393 0.000 0.989 169 R CB -0.719 29.500 30.300 -0.136 0.000 0.876 169 R HN 0.289 nan 8.270 nan 0.000 0.457 170 T N 1.490 115.835 114.554 -0.348 0.000 2.777 170 T HA -0.110 4.240 4.350 0.001 0.000 0.266 170 T C 1.679 176.211 174.700 -0.280 0.000 1.040 170 T CA 0.961 62.906 62.100 -0.260 0.000 1.141 170 T CB -0.099 68.630 68.868 -0.232 0.000 0.868 170 T HN 0.113 nan 8.240 nan 0.000 0.444 171 L N 1.313 122.287 121.223 -0.415 0.000 2.044 171 L HA 0.094 4.434 4.340 0.001 0.000 0.205 171 L C 2.415 179.030 176.870 -0.424 0.000 1.075 171 L CA 1.865 56.478 54.840 -0.378 0.000 0.747 171 L CB -0.617 41.174 42.059 -0.447 0.000 0.903 171 L HN 0.214 nan 8.230 nan 0.000 0.435 172 E N -0.563 119.156 120.200 -0.801 0.000 2.118 172 E HA -0.213 4.137 4.350 0.001 0.000 0.195 172 E C 1.805 178.348 176.600 -0.095 0.000 0.992 172 E CA 1.308 57.394 56.400 -0.524 0.000 0.804 172 E CB -0.103 29.125 29.700 -0.786 0.000 0.741 172 E HN 0.698 nan 8.360 nan 0.000 0.458 173 S N -1.240 114.369 115.700 -0.152 0.000 2.631 173 S HA 0.203 4.673 4.470 0.001 0.000 0.217 173 S C 1.350 175.935 174.600 -0.026 0.000 0.958 173 S CA 0.351 58.516 58.200 -0.060 0.000 0.920 173 S CB 0.488 63.642 63.200 -0.077 0.000 0.776 173 S HN 0.469 nan 8.310 nan 0.000 0.517 174 G N 1.790 110.582 108.800 -0.014 0.000 2.143 174 G HA2 -0.298 3.663 3.960 0.001 0.000 0.248 174 G HA3 -0.298 3.663 3.960 0.001 0.000 0.248 174 G C 0.778 175.671 174.900 -0.012 0.000 0.991 174 G CA 0.312 45.419 45.100 0.011 0.000 0.689 174 G HN 0.549 nan 8.290 nan 0.000 0.522 175 R N -0.088 120.386 120.500 -0.043 0.000 2.299 175 R HA 0.510 4.851 4.340 0.001 0.000 0.197 175 R C 1.109 177.388 176.300 -0.035 0.000 0.971 175 R CA 1.078 57.153 56.100 -0.042 0.000 1.030 175 R CB 0.255 30.518 30.300 -0.061 0.000 0.932 175 R HN 0.804 nan 8.270 nan 0.000 0.477 176 A N -0.544 122.256 122.820 -0.034 0.000 2.594 176 A HA 0.338 4.659 4.320 0.001 0.000 0.295 176 A C 0.374 177.967 177.584 0.015 0.000 1.071 176 A CA -0.732 51.297 52.037 -0.013 0.000 0.685 176 A CB 1.248 20.230 19.000 -0.029 0.000 1.285 176 A HN -0.032 nan 8.150 nan 0.000 0.405 177 V N -2.260 117.674 119.914 0.034 0.000 3.354 177 V HA 0.616 4.737 4.120 0.001 0.000 0.258 177 V C 0.587 176.728 176.094 0.079 0.000 1.159 177 V CA 1.184 63.519 62.300 0.058 0.000 1.125 177 V CB -0.424 31.423 31.823 0.040 0.000 0.774 177 V HN 2.146 nan 8.190 nan 0.000 0.464 178 A N -0.336 122.526 122.820 0.069 0.000 2.604 178 A HA 0.772 5.092 4.320 0.001 0.000 0.295 178 A C -1.453 176.227 177.584 0.160 0.000 1.067 178 A CA -0.435 51.657 52.037 0.092 0.000 0.683 178 A CB 2.150 21.158 19.000 0.013 0.000 1.281 178 A HN 0.416 nan 8.150 nan 0.000 0.407 183 D N 0.828 121.282 120.400 0.090 0.000 2.133 183 D HA -0.208 4.433 4.640 0.001 0.000 0.195 183 D C 1.658 178.136 176.300 0.297 0.000 0.997 183 D CA 1.641 55.735 54.000 0.157 0.000 0.840 183 D CB -0.391 40.506 40.800 0.162 0.000 0.947 183 D HN 0.368 nan 8.370 nan 0.000 0.452 184 A N 0.536 123.601 122.820 0.408 0.000 1.933 184 A HA -0.053 4.268 4.320 0.001 0.000 0.218 184 A C 2.532 180.255 177.584 0.231 0.000 1.175 184 A CA 1.289 53.604 52.037 0.464 0.000 0.628 184 A CB -0.881 18.537 19.000 0.696 0.000 0.814 184 A HN 0.320 nan 8.150 nan 0.000 0.444 185 L N -0.725 120.600 121.223 0.170 0.000 2.141 185 L HA -0.126 4.215 4.340 0.001 0.000 0.209 185 L C 2.481 179.318 176.870 -0.055 0.000 1.094 185 L CA 0.709 55.562 54.840 0.022 0.000 0.763 185 L CB -0.489 41.468 42.059 -0.169 0.000 0.908 185 L HN 0.377 nan 8.230 nan 0.000 0.437 186 L N -0.295 120.886 121.223 -0.071 0.000 2.046 186 L HA -0.179 4.161 4.340 0.001 0.000 0.208 186 L C 2.883 179.739 176.870 -0.025 0.000 1.077 186 L CA 1.203 55.993 54.840 -0.083 0.000 0.747 186 L CB -0.743 41.257 42.059 -0.099 0.000 0.896 186 L HN 0.231 nan 8.230 nan 0.000 0.432 187 A N 0.290 123.129 122.820 0.032 0.000 1.972 187 A HA -0.098 4.223 4.320 0.001 0.000 0.219 187 A C 2.387 179.883 177.584 -0.148 0.000 1.169 187 A CA 1.611 53.651 52.037 0.005 0.000 0.635 187 A CB -1.110 17.932 19.000 0.070 0.000 0.810 187 A HN 0.449 nan 8.150 nan 0.000 0.446 188 G N -0.585 108.099 108.800 -0.192 0.000 2.402 188 G HA2 -0.157 3.804 3.960 0.001 0.000 0.216 188 G HA3 -0.157 3.804 3.960 0.001 0.000 0.216 188 G C 1.392 176.119 174.900 -0.288 0.000 1.162 188 G CA 0.909 45.837 45.100 -0.287 0.000 0.777 188 G HN 0.448 nan 8.290 nan 0.000 0.539 189 E N 0.219 120.267 120.200 -0.253 0.000 2.106 189 E HA -0.064 4.286 4.350 0.001 0.000 0.192 189 E C 2.406 178.584 176.600 -0.704 0.000 0.984 189 E CA 0.426 56.578 56.400 -0.414 0.000 0.806 189 E CB -0.236 29.294 29.700 -0.283 0.000 0.750 189 E HN 0.491 nan 8.360 nan 0.000 0.458 190 R N 0.768 120.977 120.500 -0.485 0.000 2.120 190 R HA -0.042 4.298 4.340 0.001 0.000 0.234 190 R C 1.876 178.051 176.300 -0.208 0.000 1.123 190 R CA 1.208 57.103 56.100 -0.341 0.000 0.975 190 R CB -0.121 30.156 30.300 -0.039 0.000 0.866 190 R HN 0.070 nan 8.270 nan 0.000 0.446 191 A N 0.255 122.952 122.820 -0.205 0.000 2.239 191 A HA -0.034 4.286 4.320 0.001 0.000 0.209 191 A C 1.212 178.713 177.584 -0.139 0.000 1.171 191 A CA 0.827 52.775 52.037 -0.150 0.000 0.768 191 A CB 0.002 18.890 19.000 -0.187 0.000 0.790 191 A HN 0.345 nan 8.150 nan 0.000 0.478 192 K N -0.988 119.297 120.400 -0.192 0.000 2.440 192 K HA 0.349 4.669 4.320 0.001 0.000 0.207 192 K C 0.585 177.139 176.600 -0.077 0.000 1.112 192 K CA 0.320 56.534 56.287 -0.122 0.000 1.036 192 K CB 0.719 33.140 32.500 -0.133 0.000 0.935 192 K HN 0.338 nan 8.250 nan 0.000 0.564 193 A N 1.822 124.565 122.820 -0.129 0.000 2.448 193 A HA 0.034 4.355 4.320 0.001 0.000 0.239 193 A C 0.839 178.539 177.584 0.194 0.000 1.080 193 A CA 0.121 52.212 52.037 0.090 0.000 0.779 193 A CB 0.371 19.485 19.000 0.191 0.000 1.026 193 A HN 0.173 nan 8.150 nan 0.000 0.499 194 K N 0.294 120.860 120.400 0.277 0.000 2.032 194 K HA -0.114 4.206 4.320 0.001 0.000 0.209 194 K C -0.021 176.694 176.600 0.190 0.000 1.048 194 K CA 1.572 57.981 56.287 0.203 0.000 0.927 194 K CB -0.128 32.495 32.500 0.204 0.000 0.712 194 K HN 0.579 nan 8.250 nan 0.000 0.441 195 K N 0.243 120.808 120.400 0.274 0.000 2.646 195 K HA 0.169 4.490 4.320 0.001 0.000 0.210 195 K C -2.467 174.287 176.600 0.257 0.000 1.020 195 K CA -1.466 54.935 56.287 0.190 0.000 1.040 195 K CB 1.940 34.503 32.500 0.105 0.000 1.253 195 K HN -0.199 nan 8.250 nan 0.000 0.532 196 P HA -0.230 nan 4.420 nan 0.000 0.216 196 P C 0.805 178.220 177.300 0.191 0.000 1.153 196 P CA 1.289 64.541 63.100 0.254 0.000 0.858 196 P CB 0.276 32.051 31.700 0.126 0.000 0.789 197 D N -1.409 119.034 120.400 0.072 0.000 2.311 197 D HA -0.142 4.498 4.640 0.001 0.000 0.212 197 D C 1.388 177.625 176.300 -0.104 0.000 0.972 197 D CA 0.827 54.830 54.000 0.005 0.000 0.887 197 D CB -0.610 40.186 40.800 -0.007 0.000 0.915 197 D HN 0.010 nan 8.370 nan 0.000 0.497 198 N N -0.510 118.024 118.700 -0.276 0.000 2.461 198 N HA -0.003 4.737 4.740 0.001 0.000 0.188 198 N C -0.748 174.189 175.510 -0.956 0.000 1.134 198 N CA 0.293 52.942 53.050 -0.669 0.000 0.878 198 N CB 0.174 38.119 38.487 -0.903 0.000 0.972 198 N HN 0.306 nan 8.380 nan 0.000 0.456 199 W N 0.971 122.337 121.300 0.110 0.000 2.600 199 W HA 0.402 5.062 4.660 0.001 0.000 0.325 199 W C -0.582 175.994 176.519 0.095 0.000 1.034 199 W CA -0.922 56.501 57.345 0.130 0.000 1.226 199 W CB 1.188 30.781 29.460 0.221 0.000 1.379 199 W HN -0.260 nan 8.180 nan 0.000 0.466 200 D N 2.759 123.326 120.400 0.278 0.000 2.350 200 D HA 0.456 5.096 4.640 0.001 0.000 0.245 200 D C -0.491 175.909 176.300 0.167 0.000 1.036 200 D CA -0.583 53.521 54.000 0.173 0.000 0.848 200 D CB 2.444 43.302 40.800 0.097 0.000 1.307 200 D HN 0.215 nan 8.370 nan 0.000 0.469 201 I N 1.902 122.549 120.570 0.128 0.000 2.315 201 I HA 0.253 4.423 4.170 0.001 0.000 0.291 201 I C 0.405 176.560 176.117 0.063 0.000 1.006 201 I CA -0.633 60.725 61.300 0.096 0.000 1.265 201 I CB 1.083 39.146 38.000 0.105 0.000 1.387 201 I HN 0.100 nan 8.210 nan 0.000 0.475 202 V N 2.841 122.777 119.914 0.037 0.000 3.158 202 V HA 1.071 5.191 4.120 0.001 0.000 0.311 202 V C -0.011 176.097 176.094 0.023 0.000 1.181 202 V CA -0.385 61.929 62.300 0.024 0.000 1.054 202 V CB 1.323 33.150 31.823 0.006 0.000 1.085 202 V HN 1.054 nan 8.190 nan 0.000 0.446 203 G N 0.763 109.600 108.800 0.061 0.000 2.690 203 G HA2 -0.077 3.884 3.960 0.001 0.000 0.686 203 G HA3 -0.077 3.884 3.960 0.001 0.000 0.686 203 G C -0.803 174.243 174.900 0.243 0.000 1.277 203 G CA -0.325 44.886 45.100 0.184 0.000 0.799 203 G HN 1.092 nan 8.290 nan 0.000 0.613 204 K N 1.661 122.222 120.400 0.268 0.000 2.249 204 K HA 0.392 4.713 4.320 0.001 0.000 0.280 204 K C -2.206 174.447 176.600 0.088 0.000 1.033 204 K CA -1.339 55.020 56.287 0.120 0.000 0.946 204 K CB 0.921 33.451 32.500 0.050 0.000 1.005 204 K HN 0.251 nan 8.250 nan 0.000 0.469 205 P HA -0.053 nan 4.420 nan 0.000 0.265 205 P C 0.008 177.235 177.300 -0.121 0.000 1.193 205 P CA 0.136 63.231 63.100 -0.008 0.000 0.765 205 P CB 0.592 32.281 31.700 -0.018 0.000 0.823 206 Q N 0.713 120.403 119.800 -0.184 0.000 2.424 206 Q HA 0.094 4.435 4.340 0.001 0.000 0.204 206 Q C 0.505 176.421 176.000 -0.139 0.000 0.933 206 Q CA 0.721 56.365 55.803 -0.265 0.000 0.929 206 Q CB 0.107 28.618 28.738 -0.380 0.000 1.037 206 Q HN 0.639 nan 8.270 nan 0.000 0.511 207 S N -1.235 114.413 115.700 -0.087 0.000 2.587 207 S HA 0.440 4.910 4.470 0.001 0.000 0.269 207 S C -1.335 173.235 174.600 -0.050 0.000 1.154 207 S CA -1.019 57.144 58.200 -0.062 0.000 0.824 207 S CB 2.118 65.292 63.200 -0.044 0.000 1.118 207 S HN 0.039 nan 8.310 nan 0.000 0.462 208 Q N 0.280 120.048 119.800 -0.054 0.000 2.310 208 Q HA 0.555 4.895 4.340 0.001 0.000 0.270 208 Q C -1.502 174.463 176.000 -0.059 0.000 1.025 208 Q CA -0.292 55.473 55.803 -0.063 0.000 0.772 208 Q CB 1.443 30.136 28.738 -0.076 0.000 1.253 208 Q HN 0.761 nan 8.270 nan 0.000 0.450 209 E N 1.541 121.707 120.200 -0.056 0.000 2.288 209 E HA 0.677 5.028 4.350 0.001 0.000 0.268 209 E C -1.478 175.091 176.600 -0.051 0.000 0.885 209 E CA -0.972 55.407 56.400 -0.036 0.000 0.767 209 E CB 2.121 31.831 29.700 0.017 0.000 1.220 209 E HN 0.644 nan 8.360 nan 0.000 0.427 210 A N 2.423 125.226 122.820 -0.029 0.000 2.292 210 A HA 0.480 4.801 4.320 0.001 0.000 0.319 210 A C -1.243 176.425 177.584 0.140 0.000 1.206 210 A CA -0.488 51.545 52.037 -0.005 0.000 0.835 210 A CB 0.313 19.291 19.000 -0.036 0.000 1.164 210 A HN 0.438 nan 8.150 nan 0.000 0.505 211 Y N 0.920 121.237 120.300 0.027 0.000 2.304 211 Y HA 0.572 5.123 4.550 0.001 0.000 0.328 211 Y C 0.933 176.876 175.900 0.073 0.000 1.123 211 Y CA -0.748 57.378 58.100 0.043 0.000 1.218 211 Y CB 1.609 40.133 38.460 0.107 0.000 1.207 211 Y HN 0.825 nan 8.280 nan 0.000 0.495 212 G N 1.278 110.223 108.800 0.241 0.000 2.659 212 G HA2 0.487 4.447 3.960 0.001 0.000 0.296 212 G HA3 0.487 4.447 3.960 0.001 0.000 0.296 212 G C -1.120 173.969 174.900 0.314 0.000 1.369 212 G CA -0.608 44.646 45.100 0.256 0.000 0.937 212 G HN 0.775 nan 8.290 nan 0.000 0.485 216 R N 1.260 121.754 120.500 -0.010 0.000 2.594 216 R HA 0.309 4.650 4.340 0.001 0.000 0.272 216 R C -0.402 175.877 176.300 -0.035 0.000 1.074 216 R CA -0.411 55.652 56.100 -0.062 0.000 1.105 216 R CB 0.746 31.003 30.300 -0.072 0.000 1.008 216 R HN 0.681 nan 8.270 nan 0.000 0.472 217 K N 1.397 121.767 120.400 -0.050 0.000 2.120 217 K HA 0.023 4.343 4.320 0.001 0.000 0.245 217 K C -0.466 176.130 176.600 -0.006 0.000 1.024 217 K CA -0.594 55.678 56.287 -0.025 0.000 0.906 217 K CB 0.552 33.039 32.500 -0.021 0.000 1.051 217 K HN 0.519 nan 8.250 nan 0.000 0.491 218 D N 0.139 120.542 120.400 0.006 0.000 2.837 218 D HA -0.147 4.494 4.640 0.001 0.000 0.230 218 D C -0.865 175.445 176.300 0.017 0.000 1.152 218 D CA 1.267 55.273 54.000 0.010 0.000 0.736 218 D CB -0.893 39.908 40.800 0.002 0.000 1.084 218 D HN 0.727 nan 8.370 nan 0.000 0.429 219 D N -0.399 120.022 120.400 0.034 0.000 2.613 219 D HA 0.140 4.780 4.640 0.001 0.000 0.312 219 D C -1.173 175.175 176.300 0.080 0.000 1.202 219 D CA -1.537 52.499 54.000 0.060 0.000 0.825 219 D CB 1.018 41.871 40.800 0.088 0.000 1.113 219 D HN 0.008 nan 8.370 nan 0.000 0.502 220 P HA -0.223 nan 4.420 nan 0.000 0.216 220 P C 1.447 178.779 177.300 0.053 0.000 1.150 220 P CA 0.976 64.102 63.100 0.044 0.000 0.837 220 P CB 0.544 32.262 31.700 0.031 0.000 0.786 221 Q N -1.262 118.581 119.800 0.071 0.000 2.084 221 Q HA -0.175 4.165 4.340 0.001 0.000 0.202 221 Q C 2.112 178.192 176.000 0.133 0.000 0.978 221 Q CA 1.223 57.075 55.803 0.083 0.000 0.844 221 Q CB -0.507 28.279 28.738 0.079 0.000 0.898 221 Q HN 0.073 nan 8.270 nan 0.000 0.426 222 F N 1.420 121.357 119.950 -0.022 0.000 2.206 222 F HA -0.042 4.485 4.527 0.001 0.000 0.298 222 F C 2.217 177.990 175.800 -0.045 0.000 1.090 222 F CA 1.524 59.502 58.000 -0.035 0.000 1.323 222 F CB -0.179 38.803 39.000 -0.030 0.000 1.028 222 F HN 0.002 nan 8.300 nan 0.000 0.492 223 K N 0.593 120.977 120.400 -0.026 0.000 2.097 223 K HA -0.239 4.081 4.320 0.001 0.000 0.206 223 K C 2.328 178.856 176.600 -0.119 0.000 1.049 223 K CA 1.606 57.824 56.287 -0.115 0.000 0.933 223 K CB -0.250 32.237 32.500 -0.021 0.000 0.717 223 K HN 0.235 nan 8.250 nan 0.000 0.442 224 K N 0.862 121.227 120.400 -0.057 0.000 2.057 224 K HA -0.091 4.229 4.320 0.001 0.000 0.207 224 K C 1.278 177.832 176.600 -0.076 0.000 1.049 224 K CA 0.613 56.873 56.287 -0.045 0.000 0.931 224 K CB -0.227 32.267 32.500 -0.009 0.000 0.714 224 K HN 0.218 nan 8.250 nan 0.000 0.440 228 D N 0.868 121.248 120.400 -0.035 0.000 2.144 228 D HA -0.070 4.570 4.640 0.001 0.000 0.199 228 D C 1.743 178.038 176.300 -0.008 0.000 0.984 228 D CA 1.673 55.663 54.000 -0.018 0.000 0.834 228 D CB -0.204 40.584 40.800 -0.020 0.000 0.955 228 D HN 0.219 nan 8.370 nan 0.000 0.465 229 T N 0.724 115.270 114.554 -0.013 0.000 2.737 229 T HA -0.036 4.315 4.350 0.001 0.000 0.265 229 T C 2.230 176.970 174.700 0.066 0.000 1.038 229 T CA 0.500 62.611 62.100 0.018 0.000 1.144 229 T CB -0.156 68.718 68.868 0.009 0.000 0.866 229 T HN 0.143 nan 8.240 nan 0.000 0.434 230 I N 1.410 122.033 120.570 0.088 0.000 2.179 230 I HA -0.186 3.984 4.170 0.001 0.000 0.242 230 I C 2.940 179.117 176.117 0.100 0.000 1.088 230 I CA 1.117 62.517 61.300 0.168 0.000 1.357 230 I CB -0.495 37.550 38.000 0.076 0.000 1.051 230 I HN 0.191 nan 8.210 nan 0.000 0.409 231 A N 0.020 122.868 122.820 0.047 0.000 1.908 231 A HA -0.282 4.038 4.320 0.001 0.000 0.218 231 A C 2.327 179.906 177.584 -0.009 0.000 1.181 231 A CA 1.728 53.780 52.037 0.026 0.000 0.627 231 A CB -0.642 18.368 19.000 0.017 0.000 0.818 231 A HN 0.439 nan 8.150 nan 0.000 0.445 232 Q N 0.100 119.890 119.800 -0.018 0.000 2.084 232 Q HA -0.110 4.231 4.340 0.001 0.000 0.202 232 Q C 2.158 178.092 176.000 -0.109 0.000 0.978 232 Q CA 2.037 57.812 55.803 -0.047 0.000 0.844 232 Q CB -0.476 28.244 28.738 -0.030 0.000 0.898 232 Q HN 0.415 nan 8.270 nan 0.000 0.426 233 V N 1.367 121.197 119.914 -0.140 0.000 2.295 233 V HA -0.273 3.847 4.120 0.001 0.000 0.246 233 V C 2.468 178.315 176.094 -0.411 0.000 1.049 233 V CA 2.096 64.188 62.300 -0.347 0.000 1.024 233 V CB -0.514 31.019 31.823 -0.483 0.000 0.648 233 V HN 0.413 nan 8.190 nan 0.000 0.447 234 Q N 0.138 119.779 119.800 -0.265 0.000 2.083 234 Q HA -0.151 4.190 4.340 0.001 0.000 0.198 234 Q C 2.366 178.230 176.000 -0.227 0.000 0.969 234 Q CA 2.002 57.591 55.803 -0.357 0.000 0.838 234 Q CB -0.452 28.235 28.738 -0.084 0.000 0.900 234 Q HN 0.821 nan 8.270 nan 0.000 0.436 235 T N -1.416 113.076 114.554 -0.103 0.000 2.995 235 T HA -0.056 4.294 4.350 0.001 0.000 0.269 235 T C 1.991 176.645 174.700 -0.077 0.000 1.091 235 T CA 1.075 63.143 62.100 -0.054 0.000 1.128 235 T CB -0.170 68.686 68.868 -0.021 0.000 0.891 235 T HN 0.254 nan 8.240 nan 0.000 0.492 236 S N 0.483 116.109 115.700 -0.122 0.000 2.527 236 S HA 0.404 4.874 4.470 0.001 0.000 0.222 236 S C 1.998 176.521 174.600 -0.127 0.000 0.985 236 S CA 0.467 58.600 58.200 -0.112 0.000 0.921 236 S CB -0.648 62.479 63.200 -0.122 0.000 0.772 236 S HN 1.212 nan 8.310 nan 0.000 0.529 237 G N 1.007 109.701 108.800 -0.177 0.000 2.175 237 G HA2 -0.305 3.655 3.960 0.001 0.000 0.244 237 G HA3 -0.305 3.655 3.960 0.001 0.000 0.244 237 G C 0.616 175.376 174.900 -0.234 0.000 0.982 237 G CA 0.546 45.550 45.100 -0.160 0.000 0.641 237 G HN 0.518 nan 8.290 nan 0.000 0.527 238 E N 1.011 120.996 120.200 -0.359 0.000 2.106 238 E HA 0.268 4.618 4.350 0.001 0.000 0.192 238 E C 2.720 178.814 176.600 -0.843 0.000 0.984 238 E CA 2.265 58.349 56.400 -0.527 0.000 0.806 238 E CB -0.648 28.687 29.700 -0.608 0.000 0.750 238 E HN 0.956 nan 8.360 nan 0.000 0.458 239 A N 0.704 122.992 122.820 -0.886 0.000 1.940 239 A HA -0.245 4.075 4.320 0.001 0.000 0.219 239 A C 2.201 179.688 177.584 -0.162 0.000 1.176 239 A CA 1.858 53.433 52.037 -0.771 0.000 0.631 239 A CB -0.684 17.674 19.000 -1.070 0.000 0.814 239 A HN 0.435 nan 8.150 nan 0.000 0.446 240 E N -0.102 119.991 120.200 -0.179 0.000 2.106 240 E HA -0.183 4.168 4.350 0.001 0.000 0.192 240 E C 1.878 178.683 176.600 0.342 0.000 0.984 240 E CA 1.251 57.810 56.400 0.266 0.000 0.806 240 E CB -0.079 29.745 29.700 0.208 0.000 0.750 240 E HN 0.635 nan 8.360 nan 0.000 0.458 241 K N -0.329 120.177 120.400 0.177 0.000 2.148 241 K HA -0.142 4.178 4.320 0.001 0.000 0.204 241 K C 1.811 178.680 176.600 0.448 0.000 1.050 241 K CA 1.220 57.651 56.287 0.241 0.000 0.942 241 K CB -0.116 32.471 32.500 0.145 0.000 0.724 241 K HN 0.260 nan 8.250 nan 0.000 0.446 242 W N 0.422 121.898 121.300 0.293 0.000 2.381 242 W HA -0.090 4.570 4.660 0.000 0.000 0.301 242 W C 2.019 178.963 176.519 0.708 0.000 1.205 242 W CA 0.091 57.706 57.345 0.451 0.000 1.285 242 W CB -1.175 28.529 29.460 0.408 0.000 1.133 242 W HN -0.010 nan 8.180 nan 0.000 0.521 243 F N 2.093 122.548 119.950 0.842 0.000 2.102 243 F HA -0.256 4.272 4.527 0.000 0.000 0.298 243 F C 1.957 178.095 175.800 0.564 0.000 1.105 243 F CA 2.307 60.719 58.000 0.687 0.000 1.239 243 F CB -0.539 38.736 39.000 0.458 0.000 0.991 243 F HN -0.279 nan 8.300 nan 0.000 0.474 244 D N 0.507 121.177 120.400 0.449 0.000 2.123 244 D HA -0.226 4.414 4.640 0.001 0.000 0.196 244 D C 2.193 178.525 176.300 0.052 0.000 0.992 244 D CA 1.512 55.642 54.000 0.218 0.000 0.833 244 D CB -0.496 40.450 40.800 0.244 0.000 0.954 244 D HN 0.372 nan 8.370 nan 0.000 0.455 245 K N -0.312 120.117 120.400 0.048 0.000 2.002 245 K HA -0.160 4.160 4.320 0.001 0.000 0.209 245 K C 1.954 178.299 176.600 -0.424 0.000 1.048 245 K CA 1.255 57.404 56.287 -0.230 0.000 0.930 245 K CB -0.201 32.090 32.500 -0.347 0.000 0.714 245 K HN 0.182 nan 8.250 nan 0.000 0.438 246 W N -0.983 120.275 121.300 -0.070 0.000 2.863 246 W HA 0.120 4.780 4.660 0.000 0.000 0.258 246 W C 1.142 177.216 176.519 -0.741 0.000 1.298 246 W CA -0.179 56.949 57.345 -0.362 0.000 1.451 246 W CB 0.246 29.475 29.460 -0.386 0.000 1.107 246 W HN 0.017 nan 8.180 nan 0.000 0.641 247 F N -0.999 118.749 119.950 -0.337 0.000 2.728 247 F HA 0.233 4.760 4.527 0.000 0.000 0.314 247 F C 1.494 177.118 175.800 -0.293 0.000 1.094 247 F CA 0.333 58.038 58.000 -0.492 0.000 1.217 247 F CB 0.187 38.573 39.000 -1.024 0.000 1.056 247 F HN -0.330 nan 8.300 nan 0.000 0.577 248 K N -0.421 119.937 120.400 -0.071 0.000 2.477 248 K HA 0.228 4.548 4.320 0.001 0.000 0.208 248 K C -0.216 176.371 176.600 -0.021 0.000 1.117 248 K CA 0.044 56.337 56.287 0.010 0.000 1.039 248 K CB 0.617 33.161 32.500 0.074 0.000 0.937 248 K HN 0.021 nan 8.250 nan 0.000 0.570 249 N N 1.086 119.735 118.700 -0.084 0.000 2.405 249 N HA 0.347 5.087 4.740 0.001 0.000 0.285 249 N C -3.007 172.429 175.510 -0.124 0.000 1.262 249 N CA -1.751 51.240 53.050 -0.098 0.000 0.773 249 N CB 1.993 40.403 38.487 -0.129 0.000 1.490 249 N HN -0.282 nan 8.380 nan 0.000 0.486 250 P HA 0.147 nan 4.420 nan 0.000 0.264 250 P C -0.618 176.607 177.300 -0.125 0.000 1.193 250 P CA 0.298 63.344 63.100 -0.090 0.000 0.763 250 P CB 0.356 32.016 31.700 -0.066 0.000 0.810 251 I N 0.825 121.343 120.570 -0.087 0.000 3.042 251 I HA 0.730 4.901 4.170 0.001 0.000 0.310 251 I C -2.684 173.464 176.117 0.052 0.000 1.117 251 I CA -3.410 57.865 61.300 -0.041 0.000 1.003 251 I CB 2.585 40.610 38.000 0.043 0.000 1.228 251 I HN 0.092 nan 8.210 nan 0.000 0.443 252 P HA 0.222 nan 4.420 nan 0.000 0.272 252 P C -2.346 175.107 177.300 0.255 0.000 1.240 252 P CA -1.165 62.031 63.100 0.159 0.000 0.791 252 P CB 0.229 32.013 31.700 0.139 0.000 0.978 253 P HA 0.163 nan 4.420 nan 0.000 0.261 253 P C 0.559 177.894 177.300 0.059 0.000 1.268 253 P CA 0.760 63.929 63.100 0.115 0.000 0.833 253 P CB 0.500 32.276 31.700 0.125 0.000 1.231 254 K N -0.163 120.262 120.400 0.040 0.000 2.413 254 K HA 0.120 4.440 4.320 0.001 0.000 0.204 254 K C 0.107 176.712 176.600 0.008 0.000 1.041 254 K CA -0.188 56.111 56.287 0.021 0.000 1.082 254 K CB -0.139 32.370 32.500 0.016 0.000 0.871 254 K HN -0.158 nan 8.250 nan 0.000 0.535 255 N N 1.322 120.025 118.700 0.004 0.000 2.747 255 N HA -0.172 4.568 4.740 0.001 0.000 0.249 255 N C -0.956 174.542 175.510 -0.021 0.000 1.107 255 N CA 0.451 53.492 53.050 -0.014 0.000 0.707 255 N CB -1.258 37.221 38.487 -0.013 0.000 1.054 255 N HN 0.173 nan 8.380 nan 0.000 0.555 256 L N -0.800 120.408 121.223 -0.025 0.000 2.387 256 L HA 0.486 4.827 4.340 0.001 0.000 0.266 256 L C 1.014 177.853 176.870 -0.051 0.000 1.059 256 L CA -0.850 53.972 54.840 -0.030 0.000 0.801 256 L CB 0.970 43.013 42.059 -0.027 0.000 1.223 256 L HN 0.203 nan 8.230 nan 0.000 0.456 260 F N 1.337 121.382 119.950 0.160 0.000 2.380 260 F HA 0.460 4.987 4.527 0.001 0.000 0.319 260 F C 0.719 176.702 175.800 0.305 0.000 1.113 260 F CA -0.376 57.768 58.000 0.240 0.000 1.056 260 F CB 1.033 40.249 39.000 0.360 0.000 1.289 260 F HN -0.157 nan 8.300 nan 0.000 0.515 261 E N 1.195 121.648 120.200 0.422 0.000 2.266 261 E HA 0.262 4.613 4.350 0.001 0.000 0.268 261 E C -1.503 175.181 176.600 0.140 0.000 0.879 261 E CA -1.217 55.371 56.400 0.314 0.000 0.762 261 E CB 2.710 32.466 29.700 0.093 0.000 1.199 261 E HN 0.262 nan 8.360 nan 0.000 0.422 262 L N 2.985 124.087 121.223 -0.201 0.000 2.513 262 L HA 0.035 4.376 4.340 0.001 0.000 0.272 262 L C 0.127 176.716 176.870 -0.468 0.000 1.187 262 L CA 0.479 54.842 54.840 -0.795 0.000 0.895 262 L CB 0.261 41.817 42.059 -0.838 0.000 1.147 262 L HN 0.590 nan 8.230 nan 0.000 0.483 263 S N 2.579 117.963 115.700 -0.526 0.000 2.593 263 S HA 0.135 4.605 4.470 0.001 0.000 0.269 263 S C 0.786 175.165 174.600 -0.369 0.000 1.334 263 S CA -0.365 57.597 58.200 -0.396 0.000 1.015 263 S CB 0.626 63.570 63.200 -0.428 0.000 0.912 263 S HN 0.695 nan 8.310 nan 0.000 0.541 264 D N 0.926 121.165 120.400 -0.269 0.000 2.178 264 D HA -0.018 4.622 4.640 0.001 0.000 0.202 264 D C 0.616 176.765 176.300 -0.253 0.000 0.974 264 D CA 1.116 54.981 54.000 -0.225 0.000 0.841 264 D CB -0.326 40.377 40.800 -0.162 0.000 0.953 264 D HN 0.637 nan 8.370 nan 0.000 0.478 268 A N 1.584 124.293 122.820 -0.186 0.000 1.929 268 A HA 0.035 4.356 4.320 0.001 0.000 0.216 268 A C 1.983 179.530 177.584 -0.061 0.000 1.176 268 A CA 1.074 53.051 52.037 -0.101 0.000 0.628 268 A CB -0.440 18.498 19.000 -0.104 0.000 0.816 268 A HN 0.152 nan 8.150 nan 0.000 0.444 269 L N -1.555 119.604 121.223 -0.107 0.000 2.093 269 L HA -0.098 4.242 4.340 0.001 0.000 0.208 269 L C 2.398 179.369 176.870 0.167 0.000 1.085 269 L CA 1.069 55.903 54.840 -0.009 0.000 0.755 269 L CB -0.519 41.508 42.059 -0.052 0.000 0.904 269 L HN 0.455 nan 8.230 nan 0.000 0.435 270 F N 0.246 120.188 119.950 -0.012 0.000 2.269 270 F HA -0.228 4.300 4.527 0.001 0.000 0.301 270 F C 2.434 178.230 175.800 -0.007 0.000 1.082 270 F CA 0.680 58.682 58.000 0.005 0.000 1.360 270 F CB -0.047 38.951 39.000 -0.004 0.000 1.041 270 F HN 0.098 nan 8.300 nan 0.000 0.512 271 K N -0.015 120.486 120.400 0.169 0.000 2.137 271 K HA -0.012 4.309 4.320 0.001 0.000 0.202 271 K C 0.185 176.820 176.600 0.058 0.000 1.052 271 K CA 0.837 57.174 56.287 0.083 0.000 0.961 271 K CB 0.124 32.651 32.500 0.045 0.000 0.741 271 K HN 0.161 nan 8.250 nan 0.000 0.452 272 E N 1.447 121.681 120.200 0.056 0.000 2.731 272 E HA 0.169 4.520 4.350 0.001 0.000 0.248 272 E C -2.674 173.955 176.600 0.048 0.000 1.084 272 E CA -1.767 54.657 56.400 0.039 0.000 0.776 272 E CB 1.732 31.443 29.700 0.018 0.000 1.404 272 E HN 0.060 nan 8.360 nan 0.000 0.395 273 P HA -0.032 nan 4.420 nan 0.000 0.266 273 P C -0.856 176.472 177.300 0.046 0.000 1.195 273 P CA 0.113 63.258 63.100 0.076 0.000 0.768 273 P CB 0.690 32.442 31.700 0.086 0.000 0.838 274 N N 0.375 119.100 118.700 0.042 0.000 2.708 274 N HA 0.317 5.057 4.740 0.001 0.000 0.257 274 N C -0.980 174.551 175.510 0.035 0.000 1.373 274 N CA -0.768 52.300 53.050 0.030 0.000 0.843 274 N CB 0.556 39.052 38.487 0.016 0.000 1.503 274 N HN 0.214 nan 8.380 nan 0.000 0.504 275 D N -1.353 119.068 120.400 0.036 0.000 2.559 275 D HA 0.161 4.802 4.640 0.001 0.000 0.234 275 D C -0.745 175.577 176.300 0.036 0.000 1.226 275 D CA -0.294 53.736 54.000 0.050 0.000 0.830 275 D CB -0.043 40.799 40.800 0.071 0.000 1.028 275 D HN 0.429 nan 8.370 nan 0.000 0.492 276 K N 0.752 121.160 120.400 0.014 0.000 2.368 276 K HA 0.498 4.818 4.320 0.001 0.000 0.282 276 K C 0.182 176.768 176.600 -0.024 0.000 1.035 276 K CA -0.442 55.844 56.287 -0.002 0.000 0.973 276 K CB 1.234 33.728 32.500 -0.010 0.000 0.957 276 K HN 0.219 nan 8.250 nan 0.000 0.474 277 A N 3.497 126.297 122.820 -0.034 0.000 2.388 277 A HA 0.187 4.507 4.320 0.001 0.000 0.257 277 A C 0.846 178.396 177.584 -0.057 0.000 1.095 277 A CA -0.396 51.599 52.037 -0.070 0.000 0.791 277 A CB 0.149 19.100 19.000 -0.081 0.000 1.029 277 A HN 0.847 nan 8.150 nan 0.000 0.489 278 L N 1.324 122.508 121.223 -0.065 0.000 2.567 278 L HA 0.102 4.442 4.340 0.001 0.000 0.225 278 L C 0.427 177.266 176.870 -0.051 0.000 1.119 278 L CA 0.138 54.944 54.840 -0.058 0.000 0.871 278 L CB -0.447 41.573 42.059 -0.065 0.000 1.036 278 L HN 0.641 nan 8.230 nan 0.000 0.459 279 N N 0.000 118.668 118.700 -0.053 0.000 1.763 279 N HA 0.000 4.740 4.740 0.001 0.000 0.220 279 N CA 0.000 53.024 53.050 -0.043 0.000 0.885 279 N CB 0.000 38.461 38.487 -0.044 0.000 1.341 279 N HN 0.000 nan 8.380 nan 0.000 0.667