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 2ngr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQTIKCVVVG DGAVGKTCLL ISYTTNKFPS EYVPTVFDNY AVTVMIGGEP DATA SEQUENCE YTLGLFDTAG QEDYDRLRPL SYPQTDVFLV CFSVVSPSSF ENVKEKWVPE DATA SEQUENCE ITHHcPKTPF LLVGTQIDLR DDPSTIEKLA KNKQKPITPE TAEKLARDLK DATA SEQUENCE AVKYVECSAL TQKGLKNVFD EAILAALEPP EPKKSRRcVL L 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 0.000 176.210 176.300 -0.149 0.000 1.140 1 M CA 0.000 55.213 55.300 -0.145 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.073 0.000 1.302 2 Q N 1.534 121.180 119.800 -0.258 0.000 2.297 2 Q HA 0.840 5.215 4.340 0.057 0.000 0.268 2 Q C -0.723 175.289 176.000 0.020 0.000 1.045 2 Q CA -1.046 54.671 55.803 -0.144 0.000 0.861 2 Q CB 2.297 30.913 28.738 -0.204 0.000 1.344 2 Q HN 0.670 nan 8.270 nan 0.000 0.452 3 T N 1.265 115.878 114.554 0.097 0.000 2.859 3 T HA 0.555 4.939 4.350 0.057 0.000 0.281 3 T C -0.281 174.530 174.700 0.184 0.000 1.005 3 T CA -0.484 61.707 62.100 0.151 0.000 1.025 3 T CB 0.594 69.530 68.868 0.112 0.000 0.977 3 T HN 0.336 nan 8.240 nan 0.000 0.458 4 I N 2.732 123.413 120.570 0.186 0.000 2.390 4 I HA 0.335 4.540 4.170 0.057 0.000 0.283 4 I C 0.100 176.287 176.117 0.117 0.000 1.016 4 I CA -0.717 60.659 61.300 0.125 0.000 1.151 4 I CB 1.330 39.380 38.000 0.082 0.000 1.293 4 I HN 0.369 nan 8.210 nan 0.000 0.458 5 K N 6.080 126.524 120.400 0.072 0.000 2.276 5 K HA 0.388 4.742 4.320 0.057 0.000 0.285 5 K C -1.059 175.543 176.600 0.004 0.000 1.062 5 K CA -0.317 56.014 56.287 0.073 0.000 0.918 5 K CB 1.199 33.661 32.500 -0.063 0.000 1.055 5 K HN 0.651 nan 8.250 nan 0.000 0.477 6 C N 5.590 124.959 119.300 0.114 0.000 2.322 6 C HA 0.559 5.053 4.460 0.057 0.000 0.324 6 C C -0.929 174.141 174.990 0.133 0.000 1.249 6 C CA -0.526 58.526 59.018 0.057 0.000 1.453 6 C CB 0.186 27.997 27.740 0.118 0.000 2.145 6 C HN 0.607 nan 8.230 nan 0.000 0.466 7 V N 6.944 126.846 119.914 -0.020 0.000 2.435 7 V HA 0.480 4.635 4.120 0.057 0.000 0.290 7 V C -0.089 176.123 176.094 0.196 0.000 1.030 7 V CA -0.435 61.944 62.300 0.132 0.000 0.881 7 V CB 1.717 33.572 31.823 0.053 0.000 0.983 7 V HN 0.705 nan 8.190 nan 0.000 0.445 8 V N 5.938 125.984 119.914 0.220 0.000 2.370 8 V HA 0.584 4.738 4.120 0.057 0.000 0.279 8 V C -0.013 176.134 176.094 0.089 0.000 1.029 8 V CA -0.417 61.965 62.300 0.137 0.000 0.870 8 V CB 1.403 33.291 31.823 0.108 0.000 0.984 8 V HN 0.753 nan 8.190 nan 0.000 0.451 9 V N 1.950 121.848 119.914 -0.026 0.000 2.914 9 V HA 1.159 5.313 4.120 0.057 0.000 0.314 9 V C 0.034 175.719 176.094 -0.681 0.000 1.084 9 V CA -0.084 62.035 62.300 -0.302 0.000 0.963 9 V CB 1.602 33.309 31.823 -0.193 0.000 1.025 9 V HN 1.364 nan 8.190 nan 0.000 0.432 10 G N 0.913 108.902 108.800 -1.352 0.000 2.339 10 G HA2 0.305 4.300 3.960 0.057 0.000 0.302 10 G HA3 0.305 4.300 3.960 0.057 0.000 0.302 10 G C -1.660 172.852 174.900 -0.647 0.000 1.425 10 G CA -0.731 43.620 45.100 -1.248 0.000 0.899 10 G HN 0.855 nan 8.290 nan 0.000 0.619 11 D N -0.138 120.269 120.400 0.011 0.000 2.390 11 D HA 0.412 5.087 4.640 0.057 0.000 0.236 11 D C 1.354 177.754 176.300 0.167 0.000 1.189 11 D CA 1.173 55.367 54.000 0.325 0.000 0.887 11 D CB 0.726 41.739 40.800 0.355 0.000 1.198 11 D HN 0.738 nan 8.370 nan 0.000 0.444 12 G N -0.533 108.388 108.800 0.203 0.000 2.484 12 G HA2 0.315 4.310 3.960 0.057 0.000 0.235 12 G HA3 0.315 4.310 3.960 0.057 0.000 0.235 12 G C 0.800 175.767 174.900 0.111 0.000 1.282 12 G CA 0.290 45.488 45.100 0.162 0.000 0.857 12 G HN 0.817 nan 8.290 nan 0.000 0.571 13 A N 0.003 122.883 122.820 0.100 0.000 2.979 13 A HA -0.226 4.129 4.320 0.057 0.000 0.260 13 A C 1.919 179.500 177.584 -0.006 0.000 1.282 13 A CA 2.264 54.282 52.037 -0.033 0.000 0.971 13 A CB -2.235 16.646 19.000 -0.198 0.000 1.124 13 A HN 2.187 nan 8.150 nan 0.000 0.826 14 V N -3.681 116.256 119.914 0.038 0.000 3.041 14 V HA 0.466 4.620 4.120 0.057 0.000 0.260 14 V C 1.917 178.024 176.094 0.022 0.000 1.105 14 V CA 1.491 63.813 62.300 0.036 0.000 1.125 14 V CB -0.417 31.434 31.823 0.047 0.000 0.730 14 V HN 2.514 nan 8.190 nan 0.000 0.479 15 G N 0.095 108.914 108.800 0.031 0.000 2.155 15 G HA2 -0.186 3.808 3.960 0.057 0.000 0.135 15 G HA3 -0.186 3.808 3.960 0.057 0.000 0.135 15 G C 0.488 175.403 174.900 0.025 0.000 1.023 15 G CA 0.252 45.376 45.100 0.040 0.000 0.688 15 G HN 0.468 nan 8.290 nan 0.000 0.499 16 K N -0.296 120.114 120.400 0.017 0.000 2.026 16 K HA -0.049 4.305 4.320 0.057 0.000 0.208 16 K C 2.589 179.202 176.600 0.022 0.000 1.048 16 K CA 1.888 58.183 56.287 0.014 0.000 0.929 16 K CB -0.269 32.233 32.500 0.004 0.000 0.713 16 K HN 0.314 nan 8.250 nan 0.000 0.439 17 T N 1.013 115.580 114.554 0.022 0.000 2.708 17 T HA -0.164 4.220 4.350 0.057 0.000 0.266 17 T C 2.183 176.847 174.700 -0.060 0.000 1.037 17 T CA 1.281 63.382 62.100 0.003 0.000 1.146 17 T CB -0.475 68.404 68.868 0.017 0.000 0.865 17 T HN 0.293 nan 8.240 nan 0.000 0.435 18 C N 0.953 120.206 119.300 -0.077 0.000 2.422 18 C HA 0.039 4.533 4.460 0.057 0.000 0.279 18 C C 2.643 177.613 174.990 -0.033 0.000 1.305 18 C CA 0.127 59.052 59.018 -0.155 0.000 1.757 18 C CB -1.430 26.181 27.740 -0.214 0.000 1.962 18 C HN 0.492 nan 8.230 nan 0.000 0.499 19 L N 0.347 121.585 121.223 0.025 0.000 2.017 19 L HA -0.121 4.253 4.340 0.057 0.000 0.208 19 L C 2.361 179.280 176.870 0.080 0.000 1.073 19 L CA 1.889 56.786 54.840 0.096 0.000 0.745 19 L CB -0.418 41.701 42.059 0.099 0.000 0.894 19 L HN 0.295 nan 8.230 nan 0.000 0.432 20 L N -1.098 120.100 121.223 -0.042 0.000 2.023 20 L HA -0.195 4.179 4.340 0.057 0.000 0.205 20 L C 2.492 179.125 176.870 -0.396 0.000 1.073 20 L CA 1.406 56.084 54.840 -0.270 0.000 0.745 20 L CB -0.476 41.294 42.059 -0.482 0.000 0.900 20 L HN 0.240 nan 8.230 nan 0.000 0.435 21 I N -0.861 119.517 120.570 -0.320 0.000 2.286 21 I HA -0.293 3.912 4.170 0.057 0.000 0.248 21 I C 2.820 178.860 176.117 -0.129 0.000 1.115 21 I CA 1.282 62.449 61.300 -0.222 0.000 1.392 21 I CB -0.219 37.703 38.000 -0.130 0.000 1.065 21 I HN 0.229 nan 8.210 nan 0.000 0.418 22 S N -0.045 115.617 115.700 -0.064 0.000 2.383 22 S HA -0.228 4.276 4.470 0.057 0.000 0.227 22 S C 2.132 176.736 174.600 0.007 0.000 1.026 22 S CA 1.074 59.286 58.200 0.021 0.000 0.981 22 S CB -0.315 62.962 63.200 0.129 0.000 0.818 22 S HN 0.505 nan 8.310 nan 0.000 0.472 23 Y N 2.433 122.632 120.300 -0.169 0.000 2.220 23 Y HA -0.048 4.538 4.550 0.059 0.000 0.291 23 Y C 2.657 178.391 175.900 -0.278 0.000 1.129 23 Y CA 2.127 60.068 58.100 -0.264 0.000 1.161 23 Y CB -0.857 37.261 38.460 -0.570 0.000 0.997 23 Y HN 0.476 nan 8.280 nan 0.000 0.522 24 T N -4.049 110.288 114.554 -0.360 0.000 2.978 24 T HA -0.054 4.330 4.350 0.057 0.000 0.262 24 T C 1.614 176.176 174.700 -0.229 0.000 1.063 24 T CA 1.294 63.176 62.100 -0.362 0.000 1.140 24 T CB -0.763 67.961 68.868 -0.240 0.000 0.886 24 T HN 0.436 nan 8.240 nan 0.000 0.470 25 T N -1.344 113.116 114.554 -0.157 0.000 2.985 25 T HA 0.212 4.597 4.350 0.057 0.000 0.254 25 T C 0.746 175.400 174.700 -0.077 0.000 1.021 25 T CA 0.022 62.065 62.100 -0.095 0.000 0.957 25 T CB -0.290 68.547 68.868 -0.051 0.000 1.047 25 T HN 0.328 nan 8.240 nan 0.000 0.511 26 N N 1.212 119.865 118.700 -0.079 0.000 2.747 26 N HA -0.122 4.652 4.740 0.057 0.000 0.249 26 N C -0.843 174.671 175.510 0.007 0.000 1.107 26 N CA 0.842 53.870 53.050 -0.037 0.000 0.707 26 N CB -1.087 37.369 38.487 -0.052 0.000 1.054 26 N HN 0.633 nan 8.380 nan 0.000 0.555 27 K N -0.001 120.411 120.400 0.019 0.000 2.427 27 K HA 0.370 4.724 4.320 0.057 0.000 0.252 27 K C -0.884 175.772 176.600 0.093 0.000 0.931 27 K CA -0.585 55.735 56.287 0.055 0.000 0.793 27 K CB 1.592 34.105 32.500 0.023 0.000 1.211 27 K HN -0.000 nan 8.250 nan 0.000 0.426 28 F N 4.031 123.979 119.950 -0.003 0.000 2.404 28 F HA 0.345 4.906 4.527 0.057 0.000 0.345 28 F C -1.915 173.893 175.800 0.013 0.000 1.110 28 F CA -1.878 56.126 58.000 0.006 0.000 1.130 28 F CB 0.757 39.762 39.000 0.008 0.000 1.129 28 F HN 0.338 nan 8.300 nan 0.000 0.500 29 P HA 0.179 nan 4.420 nan 0.000 0.268 29 P C -0.141 177.075 177.300 -0.140 0.000 1.205 29 P CA -0.025 62.906 63.100 -0.281 0.000 0.771 29 P CB 1.131 32.626 31.700 -0.341 0.000 0.858 30 S N 0.612 116.309 115.700 -0.004 0.000 2.317 30 S HA -0.064 4.440 4.470 0.057 0.000 0.212 30 S C 0.809 175.450 174.600 0.067 0.000 1.030 30 S CA 0.659 58.902 58.200 0.072 0.000 0.970 30 S CB -0.436 62.798 63.200 0.057 0.000 0.928 30 S HN 0.700 nan 8.310 nan 0.000 0.451 31 E N 0.814 121.038 120.200 0.040 0.000 2.369 31 E HA 0.082 4.466 4.350 0.057 0.000 0.255 31 E C -1.094 175.561 176.600 0.091 0.000 1.172 31 E CA -0.426 56.011 56.400 0.062 0.000 0.932 31 E CB 0.377 30.094 29.700 0.028 0.000 1.040 31 E HN 0.373 nan 8.360 nan 0.000 0.454 32 Y N 0.543 120.837 120.300 -0.010 0.000 2.335 32 Y HA 0.427 5.010 4.550 0.056 0.000 0.338 32 Y C -1.427 174.466 175.900 -0.012 0.000 0.977 32 Y CA -1.067 57.024 58.100 -0.014 0.000 1.114 32 Y CB 1.290 39.754 38.460 0.007 0.000 1.182 32 Y HN 0.266 nan 8.280 nan 0.000 0.463 33 V N 8.456 127.951 119.914 -0.698 0.000 2.532 33 V HA 0.330 4.485 4.120 0.057 0.000 0.294 33 V C -2.353 173.337 176.094 -0.673 0.000 1.036 33 V CA -1.660 60.258 62.300 -0.638 0.000 0.876 33 V CB 1.516 33.174 31.823 -0.276 0.000 1.012 33 V HN 0.757 nan 8.190 nan 0.000 0.432 34 P HA 0.128 nan 4.420 nan 0.000 0.263 34 P C 0.076 177.238 177.300 -0.230 0.000 1.195 34 P CA 0.293 63.187 63.100 -0.343 0.000 0.762 34 P CB 0.483 32.085 31.700 -0.164 0.000 0.799 35 T N 2.166 116.608 114.554 -0.185 0.000 2.913 35 T HA 0.173 4.558 4.350 0.057 0.000 0.297 35 T C 1.630 176.100 174.700 -0.383 0.000 1.029 35 T CA -0.621 61.356 62.100 -0.206 0.000 1.104 35 T CB 1.105 69.898 68.868 -0.126 0.000 0.964 35 T HN 0.080 nan 8.240 nan 0.000 0.532 36 V N 0.923 120.583 119.914 -0.423 0.000 2.423 36 V HA 0.361 4.516 4.120 0.057 0.000 0.233 36 V C -0.269 175.222 176.094 -1.006 0.000 1.067 36 V CA 0.828 62.663 62.300 -0.775 0.000 1.073 36 V CB -0.196 31.395 31.823 -0.388 0.000 0.715 36 V HN 0.720 nan 8.190 nan 0.000 0.485 37 F N -0.685 119.191 119.950 -0.123 0.000 2.641 37 F HA 0.729 5.289 4.527 0.055 0.000 0.308 37 F C -0.839 174.938 175.800 -0.039 0.000 1.105 37 F CA -1.092 56.884 58.000 -0.040 0.000 0.964 37 F CB 1.940 40.941 39.000 0.001 0.000 1.294 37 F HN 0.042 nan 8.300 nan 0.000 0.442 38 D N 0.988 121.500 120.400 0.188 0.000 2.683 38 D HA 0.279 4.953 4.640 0.057 0.000 0.246 38 D C -2.005 174.228 176.300 -0.111 0.000 1.238 38 D CA -0.444 53.546 54.000 -0.016 0.000 0.759 38 D CB 1.977 42.734 40.800 -0.071 0.000 1.349 38 D HN 0.617 nan 8.370 nan 0.000 0.426 39 N N 0.730 119.198 118.700 -0.386 0.000 2.277 39 N HA 0.413 5.187 4.740 0.057 0.000 0.286 39 N C -1.543 173.572 175.510 -0.658 0.000 1.140 39 N CA -0.395 52.314 53.050 -0.567 0.000 0.799 39 N CB 1.596 39.441 38.487 -1.070 0.000 1.596 39 N HN 0.267 nan 8.380 nan 0.000 0.473 40 Y N -0.287 119.839 120.300 -0.289 0.000 2.598 40 Y HA 0.777 5.360 4.550 0.056 0.000 0.340 40 Y C -0.143 175.668 175.900 -0.148 0.000 1.038 40 Y CA -0.945 57.055 58.100 -0.167 0.000 1.100 40 Y CB 2.214 40.614 38.460 -0.100 0.000 1.281 40 Y HN 0.859 nan 8.280 nan 0.000 0.488 41 A N 1.049 123.907 122.820 0.064 0.000 2.381 41 A HA 0.793 5.148 4.320 0.057 0.000 0.299 41 A C -1.909 175.701 177.584 0.043 0.000 1.049 41 A CA -0.653 51.406 52.037 0.037 0.000 0.715 41 A CB 1.024 20.026 19.000 0.002 0.000 1.222 41 A HN 0.474 nan 8.150 nan 0.000 0.428 42 V N 2.270 122.216 119.914 0.053 0.000 2.483 42 V HA 0.420 4.574 4.120 0.057 0.000 0.297 42 V C 0.138 176.261 176.094 0.049 0.000 1.027 42 V CA -0.433 61.885 62.300 0.030 0.000 0.855 42 V CB 1.942 33.786 31.823 0.036 0.000 0.995 42 V HN 0.930 nan 8.190 nan 0.000 0.424 43 T N 4.999 119.570 114.554 0.029 0.000 2.814 43 T HA 0.535 4.920 4.350 0.057 0.000 0.297 43 T C -0.107 174.627 174.700 0.056 0.000 0.956 43 T CA -0.043 62.084 62.100 0.046 0.000 1.123 43 T CB 0.985 69.869 68.868 0.026 0.000 0.902 43 T HN 0.407 nan 8.240 nan 0.000 0.528 44 V N 4.215 124.187 119.914 0.096 0.000 3.040 44 V HA 0.597 4.751 4.120 0.057 0.000 0.312 44 V C -0.423 175.755 176.094 0.141 0.000 1.115 44 V CA -1.033 61.329 62.300 0.103 0.000 0.998 44 V CB 2.381 34.268 31.823 0.106 0.000 1.042 44 V HN 0.753 nan 8.190 nan 0.000 0.433 45 M N 3.765 123.435 119.600 0.117 0.000 2.151 45 M HA 0.571 5.086 4.480 0.057 0.000 0.290 45 M C -1.498 174.874 176.300 0.120 0.000 0.965 45 M CA -0.056 55.326 55.300 0.135 0.000 0.930 45 M CB 1.702 34.350 32.600 0.080 0.000 1.560 45 M HN 0.475 nan 8.290 nan 0.000 0.438 46 I N 1.529 122.207 120.570 0.180 0.000 2.389 46 I HA 0.445 4.649 4.170 0.057 0.000 0.288 46 I C 1.192 177.382 176.117 0.122 0.000 0.999 46 I CA -0.247 61.110 61.300 0.095 0.000 1.129 46 I CB 1.920 39.895 38.000 -0.042 0.000 1.288 46 I HN 0.984 nan 8.210 nan 0.000 0.444 47 G N 4.265 113.106 108.800 0.069 0.000 2.233 47 G HA2 -0.170 3.824 3.960 0.057 0.000 0.270 47 G HA3 -0.170 3.824 3.960 0.057 0.000 0.270 47 G C 1.018 175.958 174.900 0.066 0.000 1.011 47 G CA 0.686 45.823 45.100 0.062 0.000 0.762 47 G HN 1.585 nan 8.290 nan 0.000 0.511 48 G N -1.746 107.096 108.800 0.069 0.000 2.175 48 G HA2 -0.211 3.783 3.960 0.057 0.000 0.244 48 G HA3 -0.211 3.783 3.960 0.057 0.000 0.244 48 G C 0.005 174.941 174.900 0.060 0.000 0.982 48 G CA 0.713 45.846 45.100 0.055 0.000 0.641 48 G HN 0.954 nan 8.290 nan 0.000 0.527 49 E N 1.839 122.100 120.200 0.102 0.000 2.191 49 E HA 0.391 4.775 4.350 0.057 0.000 0.278 49 E C -2.483 174.169 176.600 0.085 0.000 0.972 49 E CA -1.961 54.481 56.400 0.069 0.000 0.804 49 E CB 2.196 31.947 29.700 0.084 0.000 1.110 49 E HN 0.184 nan 8.360 nan 0.000 0.394 50 P HA 0.086 nan 4.420 nan 0.000 0.276 50 P C -1.322 175.865 177.300 -0.189 0.000 1.235 50 P CA 0.278 63.353 63.100 -0.042 0.000 0.772 50 P CB 0.363 32.026 31.700 -0.062 0.000 0.871 51 Y N 0.092 120.405 120.300 0.022 0.000 2.562 51 Y HA 0.388 4.972 4.550 0.057 0.000 0.345 51 Y C 0.343 176.262 175.900 0.032 0.000 1.045 51 Y CA -0.433 57.684 58.100 0.028 0.000 1.028 51 Y CB 2.359 40.839 38.460 0.033 0.000 1.297 51 Y HN 0.150 nan 8.280 nan 0.000 0.463 52 T N 3.560 118.245 114.554 0.217 0.000 2.833 52 T HA 0.298 4.682 4.350 0.057 0.000 0.297 52 T C -1.348 173.449 174.700 0.162 0.000 1.015 52 T CA -0.479 61.708 62.100 0.144 0.000 0.963 52 T CB 0.554 69.478 68.868 0.094 0.000 0.955 52 T HN 0.356 nan 8.240 nan 0.000 0.449 53 L N 4.455 125.764 121.223 0.143 0.000 2.295 53 L HA 0.607 4.982 4.340 0.057 0.000 0.288 53 L C 0.613 177.572 176.870 0.147 0.000 1.079 53 L CA 0.039 54.967 54.840 0.147 0.000 0.830 53 L CB -0.003 42.142 42.059 0.143 0.000 1.200 53 L HN 0.697 nan 8.230 nan 0.000 0.438 54 G N 6.589 115.502 108.800 0.188 0.000 2.327 54 G HA2 0.484 4.478 3.960 0.057 0.000 0.302 54 G HA3 0.484 4.478 3.960 0.057 0.000 0.302 54 G C -0.738 174.319 174.900 0.263 0.000 1.113 54 G CA -0.544 44.681 45.100 0.208 0.000 0.921 54 G HN 0.587 nan 8.290 nan 0.000 0.425 55 L N 2.884 124.175 121.223 0.115 0.000 2.277 55 L HA 0.400 4.774 4.340 0.057 0.000 0.284 55 L C -0.766 176.163 176.870 0.098 0.000 1.028 55 L CA -0.663 54.299 54.840 0.203 0.000 0.835 55 L CB 0.907 43.085 42.059 0.198 0.000 1.215 55 L HN 0.344 nan 8.230 nan 0.000 0.425 56 F N 1.315 121.373 119.950 0.179 0.000 2.410 56 F HA 0.301 4.865 4.527 0.061 0.000 0.349 56 F C 0.474 176.403 175.800 0.214 0.000 1.117 56 F CA -0.605 57.504 58.000 0.182 0.000 1.104 56 F CB 1.095 40.175 39.000 0.134 0.000 1.122 56 F HN 0.355 nan 8.300 nan 0.000 0.483 57 D N 1.732 122.332 120.400 0.334 0.000 2.168 57 D HA 0.447 5.122 4.640 0.057 0.000 0.246 57 D C -0.351 176.121 176.300 0.287 0.000 1.050 57 D CA -0.068 54.096 54.000 0.272 0.000 0.857 57 D CB 1.311 42.261 40.800 0.251 0.000 1.169 57 D HN 0.596 nan 8.370 nan 0.000 0.453 58 T N -0.472 114.207 114.554 0.209 0.000 2.907 58 T HA 0.802 5.186 4.350 0.057 0.000 0.290 58 T C -0.374 174.275 174.700 -0.086 0.000 1.066 58 T CA -1.068 61.123 62.100 0.152 0.000 1.012 58 T CB 1.445 70.515 68.868 0.338 0.000 1.184 58 T HN 0.315 nan 8.240 nan 0.000 0.522 59 A N 0.238 122.875 122.820 -0.304 0.000 2.289 59 A HA 0.653 5.008 4.320 0.057 0.000 0.298 59 A C 1.372 178.981 177.584 0.042 0.000 1.208 59 A CA -0.288 51.580 52.037 -0.282 0.000 0.845 59 A CB 0.019 18.550 19.000 -0.781 0.000 1.125 59 A HN 1.206 nan 8.150 nan 0.000 0.517 60 G N 1.430 110.299 108.800 0.114 0.000 2.650 60 G HA2 0.151 4.146 3.960 0.057 0.000 0.214 60 G HA3 0.151 4.146 3.960 0.057 0.000 0.214 60 G C 0.594 175.750 174.900 0.427 0.000 1.136 60 G CA 0.211 45.491 45.100 0.299 0.000 0.789 60 G HN 0.718 nan 8.290 nan 0.000 0.536 61 Q N 0.247 120.234 119.800 0.311 0.000 2.392 61 Q HA 0.266 4.641 4.340 0.057 0.000 0.262 61 Q C 1.100 177.250 176.000 0.250 0.000 1.003 61 Q CA 0.098 56.065 55.803 0.273 0.000 0.888 61 Q CB 0.951 29.847 28.738 0.264 0.000 1.260 61 Q HN 0.365 nan 8.270 nan 0.000 0.435 62 E N 1.161 121.445 120.200 0.140 0.000 2.338 62 E HA -0.178 4.206 4.350 0.057 0.000 0.197 62 E C 0.324 176.948 176.600 0.039 0.000 1.007 62 E CA 0.705 57.143 56.400 0.064 0.000 0.849 62 E CB 0.169 29.874 29.700 0.009 0.000 0.774 62 E HN 0.595 nan 8.360 nan 0.000 0.506 63 D N 0.011 120.425 120.400 0.023 0.000 2.309 63 D HA -0.158 4.517 4.640 0.057 0.000 0.212 63 D C 0.681 176.782 176.300 -0.332 0.000 0.968 63 D CA 1.059 54.971 54.000 -0.146 0.000 0.882 63 D CB 0.069 40.757 40.800 -0.187 0.000 0.918 63 D HN 0.366 nan 8.370 nan 0.000 0.503 64 Y N 0.528 120.856 120.300 0.048 0.000 2.531 64 Y HA 0.082 4.664 4.550 0.055 0.000 0.249 64 Y C 1.250 177.215 175.900 0.109 0.000 1.168 64 Y CA -0.401 57.738 58.100 0.065 0.000 1.226 64 Y CB 0.569 39.031 38.460 0.003 0.000 1.177 64 Y HN -0.245 nan 8.280 nan 0.000 0.527 65 D N 0.377 120.874 120.400 0.161 0.000 2.221 65 D HA -0.182 4.493 4.640 0.057 0.000 0.204 65 D C 2.131 178.495 176.300 0.106 0.000 0.982 65 D CA 1.156 55.231 54.000 0.124 0.000 0.857 65 D CB 0.044 40.870 40.800 0.043 0.000 0.934 65 D HN 0.286 nan 8.370 nan 0.000 0.475 66 R N -0.158 120.394 120.500 0.086 0.000 2.119 66 R HA 0.082 4.456 4.340 0.057 0.000 0.222 66 R C 1.981 178.331 176.300 0.084 0.000 1.088 66 R CA 0.460 56.600 56.100 0.068 0.000 0.984 66 R CB 0.102 30.424 30.300 0.037 0.000 0.884 66 R HN 0.195 nan 8.270 nan 0.000 0.447 67 L N -0.654 120.672 121.223 0.172 0.000 2.354 67 L HA 0.125 4.500 4.340 0.057 0.000 0.212 67 L C 2.555 179.554 176.870 0.215 0.000 1.091 67 L CA 0.224 55.202 54.840 0.230 0.000 0.828 67 L CB -0.345 41.990 42.059 0.460 0.000 0.973 67 L HN 0.126 nan 8.230 nan 0.000 0.461 68 R N 1.238 121.934 120.500 0.327 0.000 2.103 68 R HA -0.171 4.204 4.340 0.057 0.000 0.242 68 R C -0.587 175.449 176.300 -0.441 0.000 1.142 68 R CA 1.766 58.004 56.100 0.230 0.000 0.960 68 R CB -0.990 29.496 30.300 0.310 0.000 0.858 68 R HN 0.212 nan 8.270 nan 0.000 0.439 69 P HA -0.101 nan 4.420 nan 0.000 0.228 69 P C 0.586 177.440 177.300 -0.744 0.000 1.151 69 P CA 0.985 63.364 63.100 -1.202 0.000 0.770 69 P CB -0.008 31.130 31.700 -0.937 0.000 0.786 70 L N -1.705 119.234 121.223 -0.473 0.000 2.551 70 L HA -0.037 4.338 4.340 0.057 0.000 0.228 70 L C 1.575 178.233 176.870 -0.354 0.000 1.153 70 L CA 1.001 55.639 54.840 -0.337 0.000 0.851 70 L CB -0.540 41.349 42.059 -0.284 0.000 0.959 70 L HN -0.017 nan 8.230 nan 0.000 0.451 71 S N -1.706 113.744 115.700 -0.417 0.000 2.535 71 S HA 0.062 4.566 4.470 0.057 0.000 0.214 71 S C 1.387 175.970 174.600 -0.028 0.000 0.980 71 S CA -0.217 57.838 58.200 -0.242 0.000 0.907 71 S CB 0.076 63.211 63.200 -0.110 0.000 0.790 71 S HN 0.329 nan 8.310 nan 0.000 0.510 72 Y N 1.405 121.633 120.300 -0.120 0.000 2.516 72 Y HA 0.219 4.798 4.550 0.049 0.000 0.291 72 Y C -2.017 173.816 175.900 -0.112 0.000 1.131 72 Y CA -2.059 56.009 58.100 -0.055 0.000 1.281 72 Y CB -2.231 36.284 38.460 0.093 0.000 1.013 72 Y HN 0.148 nan 8.280 nan 0.000 0.554 73 P HA 0.005 nan 4.420 nan 0.000 0.264 73 P C -0.047 177.194 177.300 -0.099 0.000 1.193 73 P CA 1.056 64.136 63.100 -0.033 0.000 0.763 73 P CB 0.262 31.929 31.700 -0.055 0.000 0.810 74 Q N -1.396 118.363 119.800 -0.068 0.000 2.424 74 Q HA -0.153 4.221 4.340 0.057 0.000 0.234 74 Q C -0.340 175.581 176.000 -0.131 0.000 0.748 74 Q CA 0.830 56.584 55.803 -0.083 0.000 1.286 74 Q CB -2.743 25.946 28.738 -0.082 0.000 1.494 74 Q HN 0.478 nan 8.270 nan 0.000 0.683 75 T N 1.017 115.458 114.554 -0.188 0.000 2.888 75 T HA 0.037 4.421 4.350 0.057 0.000 0.301 75 T C 0.830 175.389 174.700 -0.236 0.000 1.001 75 T CA 0.120 62.024 62.100 -0.326 0.000 1.147 75 T CB 0.579 69.045 68.868 -0.670 0.000 0.931 75 T HN 0.111 nan 8.240 nan 0.000 0.541 76 D N 1.206 121.487 120.400 -0.199 0.000 2.388 76 D HA 0.193 4.868 4.640 0.057 0.000 0.208 76 D C 0.287 176.525 176.300 -0.103 0.000 1.035 76 D CA 0.455 54.393 54.000 -0.103 0.000 0.875 76 D CB 0.854 41.627 40.800 -0.045 0.000 0.984 76 D HN 0.279 nan 8.370 nan 0.000 0.508 77 V N 0.525 120.324 119.914 -0.190 0.000 3.000 77 V HA 0.345 4.499 4.120 0.057 0.000 0.300 77 V C -1.929 174.043 176.094 -0.204 0.000 1.251 77 V CA -0.742 61.496 62.300 -0.103 0.000 0.972 77 V CB 2.182 33.985 31.823 -0.032 0.000 1.065 77 V HN -0.194 nan 8.190 nan 0.000 0.431 78 F N 5.268 125.250 119.950 0.053 0.000 2.480 78 F HA 0.677 5.246 4.527 0.070 0.000 0.329 78 F C 0.025 175.861 175.800 0.060 0.000 1.091 78 F CA -0.684 57.337 58.000 0.036 0.000 0.972 78 F CB 1.980 40.986 39.000 0.010 0.000 1.150 78 F HN 0.227 nan 8.300 nan 0.000 0.467 79 L N 4.156 125.509 121.223 0.216 0.000 2.295 79 L HA 0.448 4.823 4.340 0.057 0.000 0.281 79 L C -1.014 175.912 176.870 0.093 0.000 1.018 79 L CA -0.814 54.081 54.840 0.092 0.000 0.841 79 L CB 1.276 43.307 42.059 -0.047 0.000 1.218 79 L HN 0.281 nan 8.230 nan 0.000 0.424 80 V N 2.608 122.606 119.914 0.141 0.000 2.353 80 V HA 0.207 4.361 4.120 0.057 0.000 0.264 80 V C 0.218 176.377 176.094 0.108 0.000 1.049 80 V CA -0.390 61.961 62.300 0.085 0.000 0.896 80 V CB 0.859 32.778 31.823 0.160 0.000 1.025 80 V HN 0.784 nan 8.190 nan 0.000 0.475 81 C N 5.985 125.278 119.300 -0.013 0.000 2.365 81 C HA 0.904 5.398 4.460 0.057 0.000 0.349 81 C C -0.193 174.881 174.990 0.140 0.000 1.191 81 C CA -0.846 58.181 59.018 0.015 0.000 2.114 81 C CB 0.473 28.168 27.740 -0.076 0.000 2.367 81 C HN 0.881 nan 8.230 nan 0.000 0.530 82 F N -0.183 119.814 119.950 0.078 0.000 2.628 82 F HA 0.605 5.166 4.527 0.057 0.000 0.309 82 F C -0.528 175.350 175.800 0.129 0.000 1.108 82 F CA -0.698 57.381 58.000 0.132 0.000 0.971 82 F CB 0.774 39.922 39.000 0.247 0.000 1.279 82 F HN 0.451 nan 8.300 nan 0.000 0.441 83 S N 1.895 117.689 115.700 0.155 0.000 2.528 83 S HA 0.330 4.835 4.470 0.057 0.000 0.277 83 S C 1.074 175.767 174.600 0.155 0.000 1.297 83 S CA -0.148 58.081 58.200 0.048 0.000 1.052 83 S CB 1.046 64.296 63.200 0.083 0.000 0.917 83 S HN 1.422 nan 8.310 nan 0.000 0.492 84 V N 3.796 123.720 119.914 0.017 0.000 3.241 84 V HA 0.038 4.192 4.120 0.057 0.000 0.269 84 V C 1.097 177.247 176.094 0.094 0.000 1.151 84 V CA 1.418 63.788 62.300 0.117 0.000 1.158 84 V CB -0.966 30.881 31.823 0.040 0.000 0.764 84 V HN 0.906 nan 8.190 nan 0.000 0.508 85 V N -2.521 117.439 119.914 0.077 0.000 3.006 85 V HA 0.602 4.756 4.120 0.057 0.000 0.357 85 V C 0.378 176.516 176.094 0.073 0.000 1.377 85 V CA 0.519 62.852 62.300 0.055 0.000 1.198 85 V CB -0.210 31.630 31.823 0.029 0.000 1.216 85 V HN 0.393 nan 8.190 nan 0.000 0.520 86 S N 0.960 116.732 115.700 0.121 0.000 2.381 86 S HA 0.531 5.035 4.470 0.057 0.000 0.193 86 S C -1.978 172.728 174.600 0.177 0.000 1.287 86 S CA -0.615 57.664 58.200 0.132 0.000 1.199 86 S CB 1.722 65.007 63.200 0.141 0.000 1.214 86 S HN 0.263 nan 8.310 nan 0.000 0.444 87 P HA -0.118 nan 4.420 nan 0.000 0.217 87 P C 1.673 179.079 177.300 0.177 0.000 1.148 87 P CA 0.890 64.074 63.100 0.140 0.000 0.828 87 P CB 0.217 31.965 31.700 0.080 0.000 0.783 88 S N -0.305 115.479 115.700 0.139 0.000 2.359 88 S HA -0.177 4.327 4.470 0.057 0.000 0.224 88 S C 2.140 176.836 174.600 0.159 0.000 1.035 88 S CA 2.111 60.385 58.200 0.123 0.000 1.018 88 S CB -1.073 62.187 63.200 0.101 0.000 0.876 88 S HN 0.282 nan 8.310 nan 0.000 0.448 89 S N -0.003 115.826 115.700 0.216 0.000 2.402 89 S HA -0.068 4.437 4.470 0.057 0.000 0.229 89 S C 1.689 176.464 174.600 0.291 0.000 1.021 89 S CA 1.014 59.383 58.200 0.281 0.000 0.974 89 S CB -0.848 62.540 63.200 0.313 0.000 0.800 89 S HN 0.602 nan 8.310 nan 0.000 0.484 90 F N 2.456 122.441 119.950 0.058 0.000 2.259 90 F HA 0.165 4.731 4.527 0.065 0.000 0.298 90 F C 2.129 177.836 175.800 -0.155 0.000 1.088 90 F CA 1.177 59.035 58.000 -0.237 0.000 1.358 90 F CB -0.247 38.525 39.000 -0.380 0.000 1.040 90 F HN 0.221 nan 8.300 nan 0.000 0.505 91 E N -0.148 120.022 120.200 -0.051 0.000 2.072 91 E HA -0.182 4.202 4.350 0.057 0.000 0.190 91 E C 1.603 178.122 176.600 -0.136 0.000 0.982 91 E CA 0.988 57.313 56.400 -0.125 0.000 0.803 91 E CB -0.255 29.440 29.700 -0.008 0.000 0.755 91 E HN 0.309 nan 8.360 nan 0.000 0.453 92 N N 0.539 119.223 118.700 -0.028 0.000 2.573 92 N HA -0.086 4.688 4.740 0.057 0.000 0.187 92 N C 1.567 177.093 175.510 0.026 0.000 1.107 92 N CA 0.320 53.359 53.050 -0.019 0.000 0.918 92 N CB 0.161 38.690 38.487 0.071 0.000 0.966 92 N HN 0.011 nan 8.380 nan 0.000 0.448 93 V N 1.454 121.378 119.914 0.016 0.000 2.307 93 V HA -0.208 3.946 4.120 0.057 0.000 0.245 93 V C 2.265 178.315 176.094 -0.073 0.000 1.045 93 V CA 1.776 64.106 62.300 0.050 0.000 1.024 93 V CB -0.252 31.477 31.823 -0.157 0.000 0.651 93 V HN 0.471 nan 8.190 nan 0.000 0.449 94 K N -0.741 119.548 120.400 -0.186 0.000 2.356 94 K HA 0.033 4.388 4.320 0.057 0.000 0.195 94 K C 1.606 178.121 176.600 -0.141 0.000 1.037 94 K CA 0.703 56.895 56.287 -0.158 0.000 1.014 94 K CB 0.066 32.455 32.500 -0.184 0.000 0.815 94 K HN 0.305 nan 8.250 nan 0.000 0.507 95 E N 1.175 121.283 120.200 -0.152 0.000 2.166 95 E HA -0.013 4.371 4.350 0.057 0.000 0.192 95 E C 1.382 177.860 176.600 -0.203 0.000 0.967 95 E CA 0.822 57.130 56.400 -0.154 0.000 0.840 95 E CB 0.433 30.051 29.700 -0.136 0.000 0.795 95 E HN 0.390 nan 8.360 nan 0.000 0.470 96 K N -0.462 119.767 120.400 -0.285 0.000 2.378 96 K HA 0.029 4.384 4.320 0.057 0.000 0.222 96 K C 1.905 178.241 176.600 -0.440 0.000 1.178 96 K CA -0.024 55.986 56.287 -0.461 0.000 0.827 96 K CB -0.219 31.825 32.500 -0.761 0.000 1.412 96 K HN -0.066 nan 8.250 nan 0.000 0.443 97 W N 1.586 122.843 121.300 -0.071 0.000 2.315 97 W HA -0.231 4.462 4.660 0.056 0.000 0.323 97 W C 2.072 178.458 176.519 -0.220 0.000 1.233 97 W CA 0.765 58.048 57.345 -0.103 0.000 1.267 97 W CB -0.739 28.680 29.460 -0.069 0.000 1.160 97 W HN -0.083 nan 8.180 nan 0.000 0.474 98 V N 0.839 120.710 119.914 -0.072 0.000 2.332 98 V HA -0.238 3.916 4.120 0.057 0.000 0.248 98 V C -0.575 175.381 176.094 -0.229 0.000 1.055 98 V CA 1.958 64.076 62.300 -0.304 0.000 1.038 98 V CB -2.050 29.600 31.823 -0.288 0.000 0.651 98 V HN 0.010 nan 8.190 nan 0.000 0.450 99 P HA -0.167 nan 4.420 nan 0.000 0.216 99 P C 1.722 178.983 177.300 -0.066 0.000 1.153 99 P CA 1.488 64.519 63.100 -0.114 0.000 0.848 99 P CB 0.087 31.709 31.700 -0.130 0.000 0.787 100 E N 0.097 120.271 120.200 -0.044 0.000 2.072 100 E HA -0.161 4.223 4.350 0.057 0.000 0.191 100 E C 1.898 178.608 176.600 0.183 0.000 0.985 100 E CA 1.143 57.609 56.400 0.111 0.000 0.801 100 E CB -0.457 29.327 29.700 0.141 0.000 0.750 100 E HN 0.220 nan 8.360 nan 0.000 0.452 101 I N -0.735 119.768 120.570 -0.111 0.000 2.439 101 I HA -0.084 4.120 4.170 0.057 0.000 0.251 101 I C 2.339 178.285 176.117 -0.285 0.000 1.139 101 I CA 1.485 62.511 61.300 -0.457 0.000 1.438 101 I CB -0.600 36.678 38.000 -1.204 0.000 1.085 101 I HN 0.008 nan 8.210 nan 0.000 0.427 102 T N -2.305 112.133 114.554 -0.194 0.000 3.067 102 T HA -0.113 4.272 4.350 0.057 0.000 0.261 102 T C 1.745 176.442 174.700 -0.006 0.000 1.110 102 T CA 1.249 63.294 62.100 -0.091 0.000 1.113 102 T CB -0.657 68.159 68.868 -0.087 0.000 0.917 102 T HN 0.595 nan 8.240 nan 0.000 0.499 103 H N 1.101 120.118 119.070 -0.089 0.000 2.343 103 H HA 0.060 4.587 4.556 -0.049 0.000 0.303 103 H C 1.936 177.172 175.328 -0.153 0.000 1.068 103 H CA 1.717 57.675 56.048 -0.149 0.000 1.359 103 H CB -0.416 29.198 29.762 -0.246 0.000 1.402 103 H HN 0.572 nan 8.280 nan 0.000 0.515 104 H N -1.864 117.147 119.070 -0.097 0.000 2.448 104 H HA 0.243 4.854 4.556 0.092 0.000 0.292 104 H C 0.378 175.712 175.328 0.010 0.000 1.035 104 H CA 1.051 57.059 56.048 -0.068 0.000 1.349 104 H CB 0.465 30.351 29.762 0.207 0.000 1.425 104 H HN 0.215 nan 8.280 nan 0.000 0.539 105 c N 1.626 120.314 118.600 0.146 0.000 3.335 105 c HA 0.219 4.824 4.570 0.057 0.000 0.217 105 c C -1.497 172.651 174.090 0.096 0.000 1.330 105 c CA -1.456 54.963 56.329 0.150 0.000 1.470 105 c CB 0.876 43.565 42.510 0.299 0.000 1.806 105 c HN 0.334 nan 8.230 nan 0.000 0.468 106 P HA -0.177 nan 4.420 nan 0.000 0.217 106 P C 1.424 178.770 177.300 0.077 0.000 1.151 106 P CA 1.590 64.717 63.100 0.046 0.000 0.849 106 P CB 0.178 31.892 31.700 0.023 0.000 0.787 107 K N -1.943 118.508 120.400 0.085 0.000 2.358 107 K HA 0.168 4.523 4.320 0.057 0.000 0.197 107 K C 0.304 176.974 176.600 0.116 0.000 1.025 107 K CA 0.397 56.736 56.287 0.088 0.000 1.104 107 K CB -0.451 32.086 32.500 0.061 0.000 0.855 107 K HN 0.144 nan 8.250 nan 0.000 0.531 108 T N 5.317 119.970 114.554 0.164 0.000 2.761 108 T HA 0.159 4.543 4.350 0.057 0.000 0.296 108 T C -2.250 172.624 174.700 0.290 0.000 0.934 108 T CA -1.173 61.050 62.100 0.204 0.000 1.091 108 T CB 1.210 70.240 68.868 0.270 0.000 0.896 108 T HN 0.091 nan 8.240 nan 0.000 0.515 109 P HA 0.301 nan 4.420 nan 0.000 0.270 109 P C -0.867 176.638 177.300 0.341 0.000 1.223 109 P CA -0.361 62.855 63.100 0.194 0.000 0.785 109 P CB 0.422 32.155 31.700 0.055 0.000 0.923 110 F N -0.617 119.400 119.950 0.111 0.000 2.631 110 F HA 0.679 5.244 4.527 0.063 0.000 0.308 110 F C -2.000 173.844 175.800 0.073 0.000 1.097 110 F CA -1.551 56.526 58.000 0.128 0.000 0.952 110 F CB 0.729 39.812 39.000 0.139 0.000 1.307 110 F HN -0.015 nan 8.300 nan 0.000 0.450 111 L N 2.919 124.234 121.223 0.153 0.000 2.346 111 L HA 0.576 4.950 4.340 0.057 0.000 0.274 111 L C -0.990 176.000 176.870 0.199 0.000 1.007 111 L CA -0.860 54.002 54.840 0.038 0.000 0.818 111 L CB 1.760 43.799 42.059 -0.034 0.000 1.284 111 L HN 0.744 nan 8.230 nan 0.000 0.424 112 L N 4.233 125.589 121.223 0.220 0.000 2.278 112 L HA 0.493 4.868 4.340 0.057 0.000 0.287 112 L C -0.743 176.322 176.870 0.325 0.000 1.072 112 L CA 0.068 55.149 54.840 0.401 0.000 0.819 112 L CB 0.987 43.354 42.059 0.515 0.000 1.176 112 L HN 0.299 nan 8.230 nan 0.000 0.435 113 V N 5.121 125.172 119.914 0.229 0.000 2.350 113 V HA 0.581 4.736 4.120 0.057 0.000 0.285 113 V C 0.686 176.663 176.094 -0.195 0.000 1.014 113 V CA -0.615 61.664 62.300 -0.036 0.000 0.831 113 V CB 1.187 32.929 31.823 -0.135 0.000 1.000 113 V HN 0.874 nan 8.190 nan 0.000 0.433 114 G N 3.121 111.743 108.800 -0.296 0.000 2.339 114 G HA2 0.553 4.548 3.960 0.057 0.000 0.287 114 G HA3 0.553 4.548 3.960 0.057 0.000 0.287 114 G C 0.173 174.822 174.900 -0.418 0.000 1.163 114 G CA 0.017 44.696 45.100 -0.702 0.000 0.872 114 G HN 0.760 nan 8.290 nan 0.000 0.464 115 T N -0.217 114.092 114.554 -0.408 0.000 2.948 115 T HA 0.479 4.863 4.350 0.057 0.000 0.285 115 T C 0.287 174.918 174.700 -0.115 0.000 1.019 115 T CA -0.511 61.474 62.100 -0.191 0.000 1.013 115 T CB 1.363 70.157 68.868 -0.124 0.000 1.117 115 T HN 0.702 nan 8.240 nan 0.000 0.533 116 Q N 0.065 119.835 119.800 -0.049 0.000 2.463 116 Q HA -0.167 4.207 4.340 0.057 0.000 0.299 116 Q C 1.012 176.992 176.000 -0.033 0.000 1.353 116 Q CA 0.684 56.473 55.803 -0.022 0.000 0.828 116 Q CB -1.913 26.823 28.738 -0.003 0.000 1.157 116 Q HN 0.856 nan 8.270 nan 0.000 0.436 117 I N -2.205 118.340 120.570 -0.041 0.000 3.176 117 I HA -0.153 4.052 4.170 0.057 0.000 0.275 117 I C 1.686 177.786 176.117 -0.027 0.000 1.298 117 I CA 1.489 62.770 61.300 -0.031 0.000 1.445 117 I CB -0.278 37.703 38.000 -0.031 0.000 1.075 117 I HN 0.226 nan 8.210 nan 0.000 0.482 118 D N 1.961 122.339 120.400 -0.036 0.000 2.277 118 D HA -0.150 4.524 4.640 0.057 0.000 0.208 118 D C 1.918 178.196 176.300 -0.037 0.000 0.962 118 D CA 0.801 54.775 54.000 -0.043 0.000 0.865 118 D CB -0.316 40.443 40.800 -0.067 0.000 0.939 118 D HN 0.497 nan 8.370 nan 0.000 0.510 119 L N 0.052 121.257 121.223 -0.030 0.000 2.599 119 L HA 0.129 4.504 4.340 0.057 0.000 0.230 119 L C 2.597 179.459 176.870 -0.013 0.000 1.141 119 L CA -0.062 54.766 54.840 -0.021 0.000 0.877 119 L CB -0.139 41.911 42.059 -0.014 0.000 1.009 119 L HN -0.107 nan 8.230 nan 0.000 0.447 120 R N 0.141 120.634 120.500 -0.012 0.000 2.115 120 R HA -0.099 4.275 4.340 0.057 0.000 0.230 120 R C 0.554 176.849 176.300 -0.009 0.000 1.111 120 R CA 0.961 57.056 56.100 -0.007 0.000 0.976 120 R CB 0.085 30.382 30.300 -0.005 0.000 0.870 120 R HN 0.303 nan 8.270 nan 0.000 0.445 121 D N 0.265 120.657 120.400 -0.013 0.000 2.427 121 D HA 0.019 4.694 4.640 0.057 0.000 0.224 121 D C -0.733 175.558 176.300 -0.014 0.000 1.157 121 D CA 0.175 54.168 54.000 -0.013 0.000 0.828 121 D CB 0.063 40.855 40.800 -0.014 0.000 0.974 121 D HN 0.091 nan 8.370 nan 0.000 0.498 122 D N 0.204 120.596 120.400 -0.014 0.000 2.277 122 D HA 0.136 4.810 4.640 0.057 0.000 0.249 122 D C -1.519 174.775 176.300 -0.009 0.000 1.134 122 D CA -1.886 52.105 54.000 -0.014 0.000 0.863 122 D CB 2.133 42.923 40.800 -0.016 0.000 1.143 122 D HN -0.183 nan 8.370 nan 0.000 0.458 123 P HA -0.189 nan 4.420 nan 0.000 0.210 123 P C 1.338 178.636 177.300 -0.004 0.000 1.185 123 P CA 1.017 64.113 63.100 -0.006 0.000 0.924 123 P CB 0.027 31.723 31.700 -0.006 0.000 0.786 124 S N -1.750 113.948 115.700 -0.004 0.000 2.392 124 S HA -0.198 4.306 4.470 0.057 0.000 0.232 124 S C 1.893 176.493 174.600 -0.000 0.000 1.041 124 S CA 2.252 60.451 58.200 -0.002 0.000 1.026 124 S CB -1.360 61.839 63.200 -0.002 0.000 0.845 124 S HN 0.167 nan 8.310 nan 0.000 0.465 125 T N 2.292 116.845 114.554 -0.002 0.000 2.698 125 T HA 0.097 4.481 4.350 0.057 0.000 0.260 125 T C 1.751 176.453 174.700 0.003 0.000 1.044 125 T CA 1.474 63.574 62.100 0.001 0.000 1.149 125 T CB -0.385 68.483 68.868 -0.001 0.000 0.864 125 T HN 0.424 nan 8.240 nan 0.000 0.419 126 I N 0.987 121.557 120.570 0.000 0.000 2.335 126 I HA -0.183 4.021 4.170 0.057 0.000 0.251 126 I C 2.669 178.787 176.117 0.001 0.000 1.129 126 I CA 1.327 62.627 61.300 0.000 0.000 1.402 126 I CB -0.402 37.597 38.000 -0.002 0.000 1.069 126 I HN 0.367 nan 8.210 nan 0.000 0.424 127 E N 1.456 121.657 120.200 0.001 0.000 2.031 127 E HA -0.239 4.146 4.350 0.057 0.000 0.193 127 E C 2.154 178.757 176.600 0.004 0.000 0.994 127 E CA 1.351 57.752 56.400 0.002 0.000 0.800 127 E CB 0.111 29.812 29.700 0.001 0.000 0.752 127 E HN 0.369 nan 8.360 nan 0.000 0.447 128 K N 0.097 120.500 120.400 0.005 0.000 2.147 128 K HA -0.120 4.235 4.320 0.057 0.000 0.205 128 K C 2.157 178.763 176.600 0.009 0.000 1.049 128 K CA 0.839 57.130 56.287 0.007 0.000 0.936 128 K CB -0.026 32.479 32.500 0.008 0.000 0.722 128 K HN 0.204 nan 8.250 nan 0.000 0.446 129 L N 0.097 121.325 121.223 0.009 0.000 2.109 129 L HA -0.092 4.283 4.340 0.057 0.000 0.207 129 L C 2.481 179.356 176.870 0.008 0.000 1.086 129 L CA 0.805 55.651 54.840 0.011 0.000 0.760 129 L CB -0.435 41.630 42.059 0.010 0.000 0.910 129 L HN 0.171 nan 8.230 nan 0.000 0.437 130 A N -0.104 122.720 122.820 0.005 0.000 2.015 130 A HA -0.150 4.204 4.320 0.057 0.000 0.219 130 A C 1.929 179.516 177.584 0.005 0.000 1.163 130 A CA 1.083 53.122 52.037 0.004 0.000 0.646 130 A CB -0.285 18.716 19.000 0.002 0.000 0.806 130 A HN 0.293 nan 8.150 nan 0.000 0.448 131 K N -0.044 120.360 120.400 0.006 0.000 2.630 131 K HA 0.081 4.436 4.320 0.057 0.000 0.204 131 K C 0.114 176.718 176.600 0.008 0.000 1.024 131 K CA 0.088 56.379 56.287 0.006 0.000 1.157 131 K CB -0.051 32.453 32.500 0.006 0.000 0.899 131 K HN 0.314 nan 8.250 nan 0.000 0.501 132 N N 0.686 119.391 118.700 0.008 0.000 2.127 132 N HA 0.009 4.783 4.740 0.057 0.000 0.229 132 N C -1.206 174.310 175.510 0.009 0.000 1.374 132 N CA 0.103 53.158 53.050 0.010 0.000 0.763 132 N CB 0.581 39.076 38.487 0.013 0.000 1.269 132 N HN -0.129 nan 8.380 nan 0.000 0.516 133 K N 0.957 121.361 120.400 0.007 0.000 3.419 133 K HA -0.199 4.155 4.320 0.057 0.000 0.272 133 K C -0.737 175.866 176.600 0.006 0.000 0.973 133 K CA 0.847 57.137 56.287 0.005 0.000 0.749 133 K CB -1.437 31.066 32.500 0.005 0.000 1.403 133 K HN 0.495 nan 8.250 nan 0.000 0.456 134 Q N -0.323 119.480 119.800 0.006 0.000 2.456 134 Q HA 0.575 4.949 4.340 0.057 0.000 0.283 134 Q C -0.753 175.247 176.000 0.000 0.000 1.084 134 Q CA -1.169 54.637 55.803 0.005 0.000 0.801 134 Q CB 2.696 31.442 28.738 0.013 0.000 1.434 134 Q HN 0.116 nan 8.270 nan 0.000 0.419 135 K N 0.869 121.265 120.400 -0.007 0.000 2.482 135 K HA 0.560 4.914 4.320 0.057 0.000 0.257 135 K C -2.685 173.903 176.600 -0.020 0.000 0.969 135 K CA -2.010 54.269 56.287 -0.012 0.000 0.842 135 K CB 1.839 34.328 32.500 -0.018 0.000 1.359 135 K HN 0.297 nan 8.250 nan 0.000 0.441 136 P HA 0.096 nan 4.420 nan 0.000 0.268 136 P C -0.678 176.590 177.300 -0.053 0.000 1.205 136 P CA -0.335 62.755 63.100 -0.017 0.000 0.771 136 P CB 0.316 32.013 31.700 -0.006 0.000 0.858 137 I N 1.921 122.443 120.570 -0.079 0.000 2.618 137 I HA 0.049 4.253 4.170 0.057 0.000 0.284 137 I C 1.340 177.387 176.117 -0.117 0.000 1.146 137 I CA 0.777 61.954 61.300 -0.205 0.000 1.425 137 I CB -0.154 37.597 38.000 -0.414 0.000 1.383 137 I HN 0.380 nan 8.210 nan 0.000 0.562 138 T N 3.530 118.000 114.554 -0.140 0.000 2.902 138 T HA 0.408 4.792 4.350 0.057 0.000 0.280 138 T C -1.905 172.751 174.700 -0.074 0.000 0.992 138 T CA -1.753 60.304 62.100 -0.071 0.000 1.015 138 T CB 1.420 70.252 68.868 -0.059 0.000 1.044 138 T HN 0.325 nan 8.240 nan 0.000 0.520 139 P HA -0.056 nan 4.420 nan 0.000 0.216 139 P C 1.231 178.502 177.300 -0.049 0.000 1.150 139 P CA 0.989 64.122 63.100 0.056 0.000 0.837 139 P CB 0.071 31.852 31.700 0.135 0.000 0.786 140 E N -1.044 119.135 120.200 -0.034 0.000 2.058 140 E HA -0.145 4.239 4.350 0.057 0.000 0.194 140 E C 2.023 178.581 176.600 -0.070 0.000 0.997 140 E CA 1.782 58.160 56.400 -0.036 0.000 0.801 140 E CB -1.503 28.184 29.700 -0.022 0.000 0.746 140 E HN 0.216 nan 8.360 nan 0.000 0.450 141 T N 0.499 114.989 114.554 -0.106 0.000 2.674 141 T HA -0.175 4.209 4.350 0.057 0.000 0.265 141 T C 1.964 176.610 174.700 -0.091 0.000 1.039 141 T CA 1.524 63.560 62.100 -0.105 0.000 1.150 141 T CB -0.490 68.261 68.868 -0.195 0.000 0.864 141 T HN 0.300 nan 8.240 nan 0.000 0.427 142 A N 1.457 124.122 122.820 -0.258 0.000 1.933 142 A HA -0.133 4.221 4.320 0.057 0.000 0.218 142 A C 2.193 179.565 177.584 -0.354 0.000 1.175 142 A CA 1.548 53.392 52.037 -0.323 0.000 0.628 142 A CB -0.519 18.019 19.000 -0.770 0.000 0.814 142 A HN 0.574 nan 8.150 nan 0.000 0.444 143 E N -0.291 119.731 120.200 -0.297 0.000 2.150 143 E HA -0.144 4.240 4.350 0.057 0.000 0.193 143 E C 1.957 178.554 176.600 -0.006 0.000 0.985 143 E CA 1.024 57.383 56.400 -0.067 0.000 0.814 143 E CB -0.082 29.634 29.700 0.026 0.000 0.752 143 E HN 0.584 nan 8.360 nan 0.000 0.466 144 K N 0.456 120.849 120.400 -0.013 0.000 2.062 144 K HA -0.115 4.239 4.320 0.057 0.000 0.205 144 K C 2.193 178.804 176.600 0.020 0.000 1.051 144 K CA 0.569 56.862 56.287 0.010 0.000 0.941 144 K CB -0.127 32.379 32.500 0.010 0.000 0.719 144 K HN 0.033 nan 8.250 nan 0.000 0.440 145 L N 1.350 122.592 121.223 0.032 0.000 2.083 145 L HA -0.129 4.245 4.340 0.057 0.000 0.209 145 L C 2.216 179.107 176.870 0.035 0.000 1.083 145 L CA 1.617 56.466 54.840 0.015 0.000 0.752 145 L CB -0.585 41.463 42.059 -0.020 0.000 0.899 145 L HN 0.116 nan 8.230 nan 0.000 0.433 146 A N -0.617 122.238 122.820 0.058 0.000 1.940 146 A HA -0.220 4.134 4.320 0.057 0.000 0.219 146 A C 2.449 180.056 177.584 0.039 0.000 1.176 146 A CA 1.806 53.892 52.037 0.083 0.000 0.631 146 A CB -0.504 18.573 19.000 0.129 0.000 0.814 146 A HN 0.486 nan 8.150 nan 0.000 0.446 147 R N -0.548 119.971 120.500 0.030 0.000 2.090 147 R HA -0.078 4.296 4.340 0.057 0.000 0.228 147 R C 1.524 177.837 176.300 0.020 0.000 1.110 147 R CA 1.311 57.422 56.100 0.017 0.000 0.973 147 R CB -0.332 29.977 30.300 0.016 0.000 0.869 147 R HN 0.495 nan 8.270 nan 0.000 0.440 148 D N 0.878 121.292 120.400 0.024 0.000 2.117 148 D HA -0.122 4.553 4.640 0.057 0.000 0.197 148 D C 1.638 177.962 176.300 0.040 0.000 0.987 148 D CA 1.136 55.149 54.000 0.022 0.000 0.829 148 D CB -0.044 40.761 40.800 0.008 0.000 0.961 148 D HN 0.196 nan 8.370 nan 0.000 0.460 149 L N -0.057 121.208 121.223 0.069 0.000 2.612 149 L HA 0.137 4.512 4.340 0.057 0.000 0.230 149 L C 0.192 177.186 176.870 0.207 0.000 1.140 149 L CA -0.068 54.858 54.840 0.143 0.000 0.896 149 L CB -0.275 41.897 42.059 0.189 0.000 1.065 149 L HN -0.068 nan 8.230 nan 0.000 0.447 150 K N 0.446 120.895 120.400 0.080 0.000 3.148 150 K HA -0.194 4.160 4.320 0.057 0.000 0.267 150 K C 0.366 176.851 176.600 -0.193 0.000 0.996 150 K CA 0.304 56.592 56.287 0.002 0.000 0.737 150 K CB -1.223 31.301 32.500 0.041 0.000 1.308 150 K HN 0.431 nan 8.250 nan 0.000 0.470 151 A N -0.097 122.516 122.820 -0.344 0.000 2.313 151 A HA 0.347 4.701 4.320 0.057 0.000 0.261 151 A C 1.616 178.935 177.584 -0.441 0.000 1.090 151 A CA -0.275 51.237 52.037 -0.875 0.000 0.807 151 A CB 0.710 19.384 19.000 -0.543 0.000 1.055 151 A HN 0.073 nan 8.150 nan 0.000 0.492 152 V N 0.369 120.026 119.914 -0.428 0.000 2.287 152 V HA -0.095 4.060 4.120 0.057 0.000 0.248 152 V C 1.049 177.069 176.094 -0.125 0.000 1.053 152 V CA 2.631 64.806 62.300 -0.208 0.000 1.027 152 V CB -1.318 30.408 31.823 -0.160 0.000 0.646 152 V HN 1.080 nan 8.190 nan 0.000 0.447 153 K N -2.157 118.181 120.400 -0.104 0.000 2.770 153 K HA 0.336 4.691 4.320 0.057 0.000 0.289 153 K C -1.564 175.077 176.600 0.069 0.000 1.051 153 K CA -0.867 55.412 56.287 -0.013 0.000 0.814 153 K CB 1.156 33.642 32.500 -0.024 0.000 1.512 153 K HN -0.127 nan 8.250 nan 0.000 0.368 154 Y N 1.143 121.441 120.300 -0.004 0.000 2.364 154 Y HA 0.611 5.194 4.550 0.055 0.000 0.340 154 Y C -1.237 174.670 175.900 0.012 0.000 0.975 154 Y CA -0.566 57.558 58.100 0.040 0.000 1.089 154 Y CB 1.911 40.425 38.460 0.090 0.000 1.192 154 Y HN 0.660 nan 8.280 nan 0.000 0.454 155 V N 2.984 122.384 119.914 -0.857 0.000 3.007 155 V HA 0.795 4.949 4.120 0.057 0.000 0.311 155 V C -1.337 174.241 176.094 -0.860 0.000 1.120 155 V CA -1.030 60.842 62.300 -0.714 0.000 0.980 155 V CB 1.769 33.374 31.823 -0.363 0.000 1.033 155 V HN 0.876 nan 8.190 nan 0.000 0.429 156 E N 2.068 121.935 120.200 -0.555 0.000 2.393 156 E HA 0.883 5.267 4.350 0.057 0.000 0.273 156 E C -0.772 175.708 176.600 -0.201 0.000 0.918 156 E CA -0.688 55.499 56.400 -0.354 0.000 0.773 156 E CB 2.362 31.936 29.700 -0.211 0.000 1.275 156 E HN 1.496 nan 8.360 nan 0.000 0.451 157 C N -0.595 118.616 119.300 -0.149 0.000 3.284 157 C HA 0.877 5.372 4.460 0.057 0.000 0.348 157 C C -1.090 173.868 174.990 -0.054 0.000 1.448 157 C CA -0.649 58.318 59.018 -0.085 0.000 1.223 157 C CB 1.188 28.887 27.740 -0.069 0.000 1.588 157 C HN 0.734 nan 8.230 nan 0.000 0.451 158 S N -0.411 115.278 115.700 -0.018 0.000 2.647 158 S HA 0.668 5.172 4.470 0.057 0.000 0.300 158 S C 0.514 175.140 174.600 0.044 0.000 1.129 158 S CA 0.315 58.514 58.200 -0.003 0.000 1.029 158 S CB 1.458 64.641 63.200 -0.028 0.000 1.007 158 S HN 2.067 nan 8.310 nan 0.000 0.484 159 A N 4.406 127.291 122.820 0.109 0.000 2.119 159 A HA 0.141 4.496 4.320 0.057 0.000 0.216 159 A C 1.668 179.398 177.584 0.244 0.000 1.152 159 A CA 0.750 52.915 52.037 0.213 0.000 0.708 159 A CB -0.415 18.764 19.000 0.298 0.000 0.805 159 A HN 0.793 nan 8.150 nan 0.000 0.460 160 L N -0.003 121.216 121.223 -0.008 0.000 2.034 160 L HA -0.035 4.339 4.340 0.057 0.000 0.203 160 L C 2.652 179.430 176.870 -0.153 0.000 1.074 160 L CA 2.757 57.382 54.840 -0.359 0.000 0.748 160 L CB -0.701 40.992 42.059 -0.611 0.000 0.905 160 L HN 0.445 nan 8.230 nan 0.000 0.439 161 T N -4.077 110.416 114.554 -0.100 0.000 3.081 161 T HA 0.000 4.385 4.350 0.057 0.000 0.255 161 T C 0.991 175.683 174.700 -0.013 0.000 1.113 161 T CA 0.551 62.617 62.100 -0.057 0.000 1.082 161 T CB -0.115 68.720 68.868 -0.056 0.000 0.939 161 T HN 0.546 nan 8.240 nan 0.000 0.506 162 Q N -0.373 119.436 119.800 0.015 0.000 2.416 162 Q HA -0.173 4.201 4.340 0.057 0.000 0.235 162 Q C -0.006 176.014 176.000 0.033 0.000 0.773 162 Q CA 0.814 56.645 55.803 0.046 0.000 1.286 162 Q CB -1.541 27.226 28.738 0.050 0.000 1.556 162 Q HN 0.673 nan 8.270 nan 0.000 0.650 163 K N 0.337 120.743 120.400 0.009 0.000 2.416 163 K HA 0.202 4.556 4.320 0.057 0.000 0.283 163 K C 1.278 177.876 176.600 -0.004 0.000 1.037 163 K CA 1.193 57.480 56.287 -0.000 0.000 0.995 163 K CB 0.176 32.668 32.500 -0.013 0.000 0.938 163 K HN 0.335 nan 8.250 nan 0.000 0.475 164 G N 3.535 112.333 108.800 -0.005 0.000 2.257 164 G HA2 -0.322 3.672 3.960 0.057 0.000 0.267 164 G HA3 -0.322 3.672 3.960 0.057 0.000 0.267 164 G C 0.612 175.507 174.900 -0.008 0.000 0.984 164 G CA 0.485 45.570 45.100 -0.024 0.000 0.626 164 G HN 0.630 nan 8.290 nan 0.000 0.540 165 L N 1.194 122.444 121.223 0.046 0.000 1.990 165 L HA 0.052 4.427 4.340 0.057 0.000 0.213 165 L C 2.702 179.690 176.870 0.197 0.000 1.072 165 L CA 3.288 58.202 54.840 0.123 0.000 0.755 165 L CB -0.512 41.655 42.059 0.181 0.000 0.889 165 L HN 0.383 nan 8.230 nan 0.000 0.432 166 K N -0.595 119.929 120.400 0.208 0.000 2.063 166 K HA -0.256 4.098 4.320 0.057 0.000 0.208 166 K C 2.089 178.779 176.600 0.149 0.000 1.048 166 K CA 1.746 58.193 56.287 0.265 0.000 0.928 166 K CB -0.446 32.169 32.500 0.191 0.000 0.713 166 K HN 0.556 nan 8.250 nan 0.000 0.442 167 N N 0.722 119.455 118.700 0.056 0.000 2.289 167 N HA -0.134 4.641 4.740 0.057 0.000 0.184 167 N C 1.742 177.201 175.510 -0.085 0.000 1.016 167 N CA 0.933 53.976 53.050 -0.010 0.000 0.872 167 N CB 0.112 38.578 38.487 -0.034 0.000 0.973 167 N HN 0.002 nan 8.380 nan 0.000 0.433 168 V N 0.695 120.521 119.914 -0.146 0.000 2.255 168 V HA -0.218 3.936 4.120 0.057 0.000 0.247 168 V C 1.743 177.554 176.094 -0.472 0.000 1.051 168 V CA 1.678 63.765 62.300 -0.355 0.000 1.018 168 V CB -0.763 30.755 31.823 -0.509 0.000 0.641 168 V HN 0.218 nan 8.190 nan 0.000 0.445 169 F N -0.027 119.742 119.950 -0.301 0.000 2.502 169 F HA -0.047 4.515 4.527 0.059 0.000 0.298 169 F C 2.112 177.820 175.800 -0.153 0.000 1.111 169 F CA 0.985 58.794 58.000 -0.320 0.000 1.445 169 F CB -0.414 38.161 39.000 -0.708 0.000 1.081 169 F HN 0.195 nan 8.300 nan 0.000 0.558 170 D N -0.025 120.392 120.400 0.027 0.000 2.162 170 D HA -0.088 4.586 4.640 0.057 0.000 0.203 170 D C 2.098 178.378 176.300 -0.033 0.000 0.967 170 D CA 0.888 54.900 54.000 0.020 0.000 0.840 170 D CB -0.124 40.691 40.800 0.025 0.000 0.972 170 D HN 0.193 nan 8.370 nan 0.000 0.482 171 E N 0.561 120.716 120.200 -0.076 0.000 2.216 171 E HA 0.010 4.394 4.350 0.057 0.000 0.192 171 E C 1.965 178.508 176.600 -0.096 0.000 0.988 171 E CA 0.365 56.712 56.400 -0.089 0.000 0.834 171 E CB -0.063 29.570 29.700 -0.112 0.000 0.772 171 E HN 0.179 nan 8.360 nan 0.000 0.479 172 A N 1.297 124.046 122.820 -0.120 0.000 1.873 172 A HA -0.105 4.249 4.320 0.057 0.000 0.215 172 A C 2.314 179.864 177.584 -0.057 0.000 1.186 172 A CA 0.897 52.872 52.037 -0.103 0.000 0.616 172 A CB -0.605 18.309 19.000 -0.144 0.000 0.823 172 A HN 0.142 nan 8.150 nan 0.000 0.442 173 I N -0.113 120.433 120.570 -0.040 0.000 2.226 173 I HA -0.266 3.938 4.170 0.057 0.000 0.245 173 I C 2.309 178.378 176.117 -0.080 0.000 1.100 173 I CA 1.155 62.421 61.300 -0.056 0.000 1.374 173 I CB -0.272 37.699 38.000 -0.047 0.000 1.057 173 I HN 0.290 nan 8.210 nan 0.000 0.413 174 L N 0.189 121.372 121.223 -0.066 0.000 2.141 174 L HA -0.178 4.197 4.340 0.057 0.000 0.209 174 L C 2.768 179.605 176.870 -0.055 0.000 1.094 174 L CA 1.163 55.966 54.840 -0.062 0.000 0.763 174 L CB -0.742 41.287 42.059 -0.050 0.000 0.908 174 L HN 0.246 nan 8.230 nan 0.000 0.437 175 A N 0.093 122.880 122.820 -0.055 0.000 1.897 175 A HA -0.053 4.301 4.320 0.057 0.000 0.215 175 A C 2.523 180.086 177.584 -0.036 0.000 1.181 175 A CA 1.411 53.421 52.037 -0.046 0.000 0.620 175 A CB -0.579 18.390 19.000 -0.051 0.000 0.821 175 A HN 0.356 nan 8.150 nan 0.000 0.443 176 A N -0.507 122.288 122.820 -0.041 0.000 2.015 176 A HA 0.086 4.441 4.320 0.057 0.000 0.219 176 A C 1.896 179.458 177.584 -0.036 0.000 1.163 176 A CA 1.217 53.233 52.037 -0.035 0.000 0.646 176 A CB -0.431 18.545 19.000 -0.040 0.000 0.806 176 A HN 0.452 nan 8.150 nan 0.000 0.448 177 L N -0.422 120.766 121.223 -0.058 0.000 2.592 177 L HA 0.099 4.473 4.340 0.057 0.000 0.227 177 L C 0.642 177.496 176.870 -0.026 0.000 1.127 177 L CA -0.199 54.608 54.840 -0.055 0.000 0.884 177 L CB -0.175 41.818 42.059 -0.112 0.000 1.065 177 L HN 0.326 nan 8.230 nan 0.000 0.457 178 E N 3.204 123.391 120.200 -0.022 0.000 2.351 178 E HA 0.095 4.479 4.350 0.057 0.000 0.266 178 E C -2.068 174.531 176.600 -0.001 0.000 1.031 178 E CA -1.956 54.436 56.400 -0.013 0.000 0.911 178 E CB 0.464 30.154 29.700 -0.017 0.000 0.986 178 E HN -0.034 nan 8.360 nan 0.000 0.446 179 P HA 0.103 nan 4.420 nan 0.000 0.268 179 P C -2.373 174.933 177.300 0.011 0.000 1.204 179 P CA -0.992 62.114 63.100 0.011 0.000 0.768 179 P CB 0.236 31.943 31.700 0.012 0.000 0.842 180 P HA 0.105 nan 4.420 nan 0.000 0.272 180 P C -0.105 177.203 177.300 0.014 0.000 1.254 180 P CA -0.113 62.996 63.100 0.016 0.000 0.795 180 P CB 0.709 32.421 31.700 0.019 0.000 1.022 181 E N 0.561 120.770 120.200 0.015 0.000 2.418 181 E HA 0.116 4.500 4.350 0.057 0.000 0.261 181 E C -2.018 174.590 176.600 0.013 0.000 1.070 181 E CA -1.385 55.023 56.400 0.013 0.000 0.931 181 E CB -1.002 28.707 29.700 0.014 0.000 0.954 181 E HN 0.339 nan 8.360 nan 0.000 0.439 182 P HA -0.131 nan 4.420 nan 0.000 0.260 182 P C -0.665 176.641 177.300 0.011 0.000 1.172 182 P CA 0.551 63.657 63.100 0.011 0.000 0.760 182 P CB 0.343 32.049 31.700 0.009 0.000 0.773 183 K N -0.369 120.037 120.400 0.011 0.000 3.407 183 K HA -0.163 4.192 4.320 0.057 0.000 0.312 183 K C 0.242 176.849 176.600 0.013 0.000 1.302 183 K CA 1.262 57.556 56.287 0.011 0.000 0.931 183 K CB -1.527 30.979 32.500 0.010 0.000 1.257 183 K HN 0.464 nan 8.250 nan 0.000 0.454 184 K N 0.222 120.630 120.400 0.014 0.000 2.380 184 K HA 0.608 4.962 4.320 0.057 0.000 0.243 184 K C 0.128 176.739 176.600 0.019 0.000 1.071 184 K CA -0.684 55.613 56.287 0.017 0.000 0.942 184 K CB 1.780 34.291 32.500 0.018 0.000 1.324 184 K HN 0.006 nan 8.250 nan 0.000 0.517 185 S N -1.010 114.703 115.700 0.022 0.000 2.618 185 S HA 0.512 5.016 4.470 0.057 0.000 0.277 185 S C -0.164 174.453 174.600 0.029 0.000 1.138 185 S CA -0.585 57.629 58.200 0.023 0.000 0.844 185 S CB 1.545 64.758 63.200 0.022 0.000 1.127 185 S HN 0.565 nan 8.310 nan 0.000 0.474 186 R N 0.136 120.654 120.500 0.030 0.000 2.470 186 R HA 0.268 4.642 4.340 0.057 0.000 0.210 186 R C 0.515 176.837 176.300 0.037 0.000 0.873 186 R CA -0.344 55.779 56.100 0.038 0.000 1.015 186 R CB 0.150 30.471 30.300 0.035 0.000 1.348 186 R HN 0.566 nan 8.270 nan 0.000 0.650 187 R N 1.568 122.082 120.500 0.023 0.000 2.585 187 R HA -0.000 4.374 4.340 0.057 0.000 0.275 187 R C -0.501 175.812 176.300 0.021 0.000 1.018 187 R CA 0.132 56.238 56.100 0.009 0.000 1.072 187 R CB 0.501 30.804 30.300 0.005 0.000 0.953 187 R HN 0.112 nan 8.270 nan 0.000 0.419 188 c N 5.747 124.356 118.600 0.016 0.000 2.627 188 c HA 0.290 4.895 4.570 0.057 0.000 0.404 188 c C -0.182 173.930 174.090 0.036 0.000 1.340 188 c CA -0.482 55.877 56.329 0.050 0.000 1.758 188 c CB -0.548 42.013 42.510 0.085 0.000 2.501 188 c HN 0.545 nan 8.230 nan 0.000 0.588 189 V N 8.748 128.688 119.914 0.042 0.000 2.334 189 V HA 0.473 4.627 4.120 0.057 0.000 0.281 189 V C -0.040 176.078 176.094 0.040 0.000 1.016 189 V CA -0.216 62.102 62.300 0.030 0.000 0.832 189 V CB 0.996 32.832 31.823 0.022 0.000 0.999 189 V HN 0.735 nan 8.190 nan 0.000 0.439 190 L N 6.302 127.547 121.223 0.037 0.000 2.410 190 L HA 0.670 5.044 4.340 0.057 0.000 0.270 190 L C -0.665 176.216 176.870 0.020 0.000 0.983 190 L CA -0.318 54.547 54.840 0.042 0.000 0.822 190 L CB 2.165 44.262 42.059 0.063 0.000 1.285 190 L HN 0.441 nan 8.230 nan 0.000 0.409 191 L N 0.000 121.234 121.223 0.019 0.000 2.949 191 L HA 0.000 4.374 4.340 0.057 0.000 0.249 191 L CA 0.000 54.846 54.840 0.010 0.000 0.813 191 L CB 0.000 42.064 42.059 0.008 0.000 0.961 191 L HN 0.000 nan 8.230 nan 0.000 0.502