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 2wn3_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMSTQGLVQL LANAQCHLRT STNYNGVHTQ FNSALNYKNN GTNTIDGSEA DATA SEQUENCE WCSSIVDTNQ YIVAGCEVPR TFMCVALQGR GDADQWVTSY KIRYSLDNVS DATA SEQUENCE WFEYRNGAAV TGVTDRNTVV NHFFDTPIRA RSIAIHPLTW NGHISLRCEF DATA SEQUENCE YTQPVQSSVT QVGADIYTGD NCALNTGSGK REVVVPVKFQ FEFATLPKVA DATA SEQUENCE LNFDQIDCTD ATNQTRIGVQ PRNITTKGFD CVFYTWNENK VYSLRADYIA DATA SEQUENCE TALE 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.582 177.584 -0.004 0.000 1.274 0 A CA 0.000 52.044 52.037 0.012 0.000 0.836 0 A CB 0.000 19.016 19.000 0.026 0.000 0.831 1 M N 1.616 121.212 119.600 -0.006 0.000 2.149 1 M HA -0.155 4.314 4.480 -0.018 0.000 0.261 1 M C 2.065 178.355 176.300 -0.017 0.000 1.064 1 M CA 2.454 57.748 55.300 -0.010 0.000 1.102 1 M CB -0.084 32.508 32.600 -0.014 0.000 1.369 1 M HN 0.659 nan 8.290 nan 0.000 0.408 2 S N -1.612 114.077 115.700 -0.017 0.000 2.447 2 S HA -0.073 4.386 4.470 -0.018 0.000 0.233 2 S C 1.510 176.150 174.600 0.066 0.000 1.006 2 S CA 1.279 59.479 58.200 -0.000 0.000 0.957 2 S CB -0.932 62.290 63.200 0.037 0.000 0.773 2 S HN 0.665 nan 8.310 nan 0.000 0.507 3 T N -1.564 112.971 114.554 -0.031 0.000 3.182 3 T HA 0.283 4.622 4.350 -0.018 0.000 0.277 3 T C 0.162 174.860 174.700 -0.002 0.000 1.013 3 T CA -0.592 61.452 62.100 -0.094 0.000 0.900 3 T CB -0.280 68.225 68.868 -0.605 0.000 1.098 3 T HN 0.413 nan 8.240 nan 0.000 0.543 4 Q N 0.970 120.777 119.800 0.013 0.000 2.283 4 Q HA 0.338 4.668 4.340 -0.018 0.000 0.301 4 Q C 1.445 177.469 176.000 0.039 0.000 1.063 4 Q CA 1.703 57.523 55.803 0.028 0.000 0.952 4 Q CB -0.382 28.363 28.738 0.013 0.000 1.166 4 Q HN 0.676 nan 8.270 nan 0.000 0.381 5 G N 2.946 111.774 108.800 0.047 0.000 2.195 5 G HA2 -0.251 3.699 3.960 -0.018 0.000 0.246 5 G HA3 -0.251 3.699 3.960 -0.018 0.000 0.246 5 G C -0.073 174.861 174.900 0.056 0.000 0.984 5 G CA 0.161 45.286 45.100 0.042 0.000 0.633 5 G HN 0.526 nan 8.290 nan 0.000 0.525 6 L N 0.809 122.085 121.223 0.089 0.000 2.399 6 L HA 0.627 4.956 4.340 -0.018 0.000 0.265 6 L C 0.911 177.852 176.870 0.120 0.000 1.089 6 L CA -1.237 53.673 54.840 0.116 0.000 0.802 6 L CB 1.621 43.789 42.059 0.183 0.000 1.180 6 L HN -0.080 nan 8.230 nan 0.000 0.454 7 V N 1.729 121.685 119.914 0.069 0.000 2.488 7 V HA 0.059 4.168 4.120 -0.018 0.000 0.277 7 V C 0.142 176.236 176.094 -0.001 0.000 1.046 7 V CA -0.352 61.961 62.300 0.022 0.000 0.986 7 V CB 0.929 32.733 31.823 -0.031 0.000 0.989 7 V HN 0.712 nan 8.190 nan 0.000 0.475 8 Q N 4.572 124.354 119.800 -0.030 0.000 2.389 8 Q HA 0.293 4.623 4.340 -0.018 0.000 0.244 8 Q C 0.888 176.812 176.000 -0.127 0.000 1.056 8 Q CA -0.211 55.488 55.803 -0.173 0.000 0.908 8 Q CB 0.951 29.628 28.738 -0.101 0.000 1.273 8 Q HN 0.689 nan 8.270 nan 0.000 0.471 9 L N 1.755 122.902 121.223 -0.125 0.000 1.970 9 L HA -0.269 4.060 4.340 -0.018 0.000 0.212 9 L C 1.575 178.428 176.870 -0.028 0.000 1.071 9 L CA 1.232 56.045 54.840 -0.045 0.000 0.751 9 L CB -0.254 41.827 42.059 0.035 0.000 0.889 9 L HN 0.638 nan 8.230 nan 0.000 0.432 10 L N -0.222 120.992 121.223 -0.015 0.000 2.056 10 L HA -0.141 4.188 4.340 -0.018 0.000 0.207 10 L C 2.766 179.629 176.870 -0.011 0.000 1.078 10 L CA 1.857 56.696 54.840 -0.002 0.000 0.749 10 L CB -1.091 40.974 42.059 0.009 0.000 0.901 10 L HN 0.176 nan 8.230 nan 0.000 0.433 11 A N -0.625 122.178 122.820 -0.028 0.000 1.940 11 A HA -0.198 4.112 4.320 -0.018 0.000 0.219 11 A C 2.005 179.586 177.584 -0.005 0.000 1.176 11 A CA 1.834 53.866 52.037 -0.008 0.000 0.631 11 A CB -0.569 18.424 19.000 -0.011 0.000 0.814 11 A HN 0.545 nan 8.150 nan 0.000 0.446 12 N N -0.631 118.058 118.700 -0.018 0.000 2.322 12 N HA 0.238 4.967 4.740 -0.018 0.000 0.194 12 N C 0.610 176.107 175.510 -0.021 0.000 1.126 12 N CA 0.759 53.799 53.050 -0.017 0.000 0.845 12 N CB 0.175 38.648 38.487 -0.022 0.000 0.976 12 N HN 0.567 nan 8.380 nan 0.000 0.475 13 A N 0.950 123.757 122.820 -0.021 0.000 2.791 13 A HA -0.196 4.113 4.320 -0.018 0.000 0.292 13 A C 1.225 178.767 177.584 -0.070 0.000 1.487 13 A CA 0.643 52.663 52.037 -0.029 0.000 0.760 13 A CB -1.555 17.440 19.000 -0.008 0.000 1.031 13 A HN 0.284 nan 8.150 nan 0.000 0.503 14 Q N -1.551 118.202 119.800 -0.079 0.000 2.403 14 Q HA 0.142 4.471 4.340 -0.018 0.000 0.203 14 Q C 0.845 176.734 176.000 -0.183 0.000 0.932 14 Q CA 1.313 57.053 55.803 -0.106 0.000 0.945 14 Q CB 0.155 28.847 28.738 -0.076 0.000 1.045 14 Q HN 1.357 nan 8.270 nan 0.000 0.511 15 C N -0.832 118.337 119.300 -0.219 0.000 2.994 15 C HA 0.623 5.072 4.460 -0.018 0.000 0.304 15 C C 0.012 174.756 174.990 -0.410 0.000 1.273 15 C CA -1.249 57.598 59.018 -0.286 0.000 1.537 15 C CB 1.352 29.047 27.740 -0.076 0.000 2.001 15 C HN 0.251 nan 8.230 nan 0.000 0.471 16 H N 1.014 120.099 119.070 0.026 0.000 2.525 16 H HA 0.589 5.134 4.556 -0.018 0.000 0.339 16 H C -0.683 174.644 175.328 -0.001 0.000 1.109 16 H CA -0.109 55.948 56.048 0.015 0.000 1.352 16 H CB 1.012 30.782 29.762 0.013 0.000 1.461 16 H HN 0.603 nan 8.280 nan 0.000 0.533 17 L N 2.931 124.192 121.223 0.064 0.000 2.325 17 L HA 0.447 4.776 4.340 -0.018 0.000 0.281 17 L C 0.376 177.198 176.870 -0.080 0.000 1.004 17 L CA -0.450 54.374 54.840 -0.026 0.000 0.823 17 L CB 1.761 43.778 42.059 -0.070 0.000 1.236 17 L HN 0.355 nan 8.230 nan 0.000 0.415 18 R N 1.795 122.238 120.500 -0.094 0.000 2.494 18 R HA 0.632 4.961 4.340 -0.018 0.000 0.305 18 R C -0.663 175.507 176.300 -0.216 0.000 0.959 18 R CA -0.342 55.688 56.100 -0.116 0.000 0.864 18 R CB 1.813 32.095 30.300 -0.030 0.000 1.159 18 R HN 0.730 nan 8.270 nan 0.000 0.446 19 T N 0.009 114.368 114.554 -0.326 0.000 2.940 19 T HA 0.200 4.539 4.350 -0.018 0.000 0.288 19 T C 1.297 175.747 174.700 -0.418 0.000 1.033 19 T CA -0.381 61.401 62.100 -0.529 0.000 1.033 19 T CB 1.759 70.172 68.868 -0.758 0.000 1.079 19 T HN 0.607 nan 8.240 nan 0.000 0.496 20 S N 1.240 116.505 115.700 -0.724 0.000 2.348 20 S HA 0.079 4.538 4.470 -0.018 0.000 0.221 20 S C 1.068 175.533 174.600 -0.225 0.000 1.033 20 S CA 0.949 58.727 58.200 -0.703 0.000 1.010 20 S CB -1.018 61.548 63.200 -1.057 0.000 0.891 20 S HN 1.371 nan 8.310 nan 0.000 0.442 21 T N -0.768 113.759 114.554 -0.045 0.000 2.853 21 T HA 0.602 4.942 4.350 -0.018 0.000 0.311 21 T C -1.845 172.999 174.700 0.239 0.000 1.307 21 T CA -1.117 61.008 62.100 0.041 0.000 1.019 21 T CB 1.604 70.472 68.868 -0.001 0.000 1.264 21 T HN 0.146 nan 8.240 nan 0.000 0.497 22 N N 0.684 119.487 118.700 0.172 0.000 2.314 22 N HA 0.306 5.035 4.740 -0.018 0.000 0.294 22 N C 0.043 175.622 175.510 0.115 0.000 1.029 22 N CA -0.711 52.479 53.050 0.234 0.000 0.845 22 N CB 1.816 40.414 38.487 0.186 0.000 1.321 22 N HN 0.747 nan 8.380 nan 0.000 0.481 23 Y N 2.870 123.141 120.300 -0.047 0.000 2.069 23 Y HA -0.321 4.224 4.550 -0.009 0.000 0.278 23 Y C 0.754 176.556 175.900 -0.163 0.000 1.175 23 Y CA 2.100 60.093 58.100 -0.178 0.000 1.134 23 Y CB 0.217 38.424 38.460 -0.422 0.000 0.965 23 Y HN 0.795 nan 8.280 nan 0.000 0.498 24 N N -3.365 115.309 118.700 -0.043 0.000 3.449 24 N HA 0.189 4.919 4.740 -0.018 0.000 0.312 24 N C 0.662 176.246 175.510 0.124 0.000 1.582 24 N CA -0.087 52.944 53.050 -0.031 0.000 0.850 24 N CB 0.110 38.529 38.487 -0.114 0.000 1.822 24 N HN -0.012 nan 8.380 nan 0.000 0.577 25 G N -1.075 107.788 108.800 0.104 0.000 2.776 25 G HA2 0.101 4.050 3.960 -0.018 0.000 0.209 25 G HA3 0.101 4.050 3.960 -0.018 0.000 0.209 25 G C 0.736 175.740 174.900 0.173 0.000 1.145 25 G CA 1.008 46.179 45.100 0.120 0.000 0.791 25 G HN 0.916 nan 8.290 nan 0.000 0.530 26 V N -3.394 116.658 119.914 0.230 0.000 3.085 26 V HA 0.447 4.556 4.120 -0.018 0.000 0.345 26 V C 0.416 176.548 176.094 0.064 0.000 1.397 26 V CA -0.499 61.902 62.300 0.169 0.000 1.165 26 V CB -0.661 31.233 31.823 0.119 0.000 1.153 26 V HN 0.181 nan 8.190 nan 0.000 0.495 27 H N 0.814 119.955 119.070 0.118 0.000 2.549 27 H HA 0.430 4.977 4.556 -0.015 0.000 0.253 27 H C 1.048 176.467 175.328 0.151 0.000 1.170 27 H CA 0.467 56.577 56.048 0.103 0.000 0.943 27 H CB 0.421 30.249 29.762 0.109 0.000 1.849 27 H HN 0.654 nan 8.280 nan 0.000 0.603 28 T N -2.115 112.566 114.554 0.212 0.000 2.849 28 T HA 0.022 4.361 4.350 -0.018 0.000 0.276 28 T C 1.630 176.407 174.700 0.128 0.000 0.971 28 T CA -0.828 61.375 62.100 0.171 0.000 0.949 28 T CB 1.168 69.976 68.868 -0.101 0.000 1.093 28 T HN 0.321 nan 8.240 nan 0.000 0.545 29 Q N -0.135 119.619 119.800 -0.078 0.000 2.439 29 Q HA -0.108 4.221 4.340 -0.018 0.000 0.211 29 Q C 1.396 177.356 176.000 -0.067 0.000 0.978 29 Q CA 1.256 56.970 55.803 -0.148 0.000 0.897 29 Q CB -0.758 27.793 28.738 -0.310 0.000 0.956 29 Q HN 0.683 nan 8.270 nan 0.000 0.483 30 F N 2.194 122.100 119.950 -0.073 0.000 2.307 30 F HA -0.089 4.428 4.527 -0.017 0.000 0.301 30 F C 1.042 176.653 175.800 -0.316 0.000 1.076 30 F CA 0.787 58.715 58.000 -0.119 0.000 1.383 30 F CB -0.361 38.598 39.000 -0.068 0.000 1.055 30 F HN 0.207 nan 8.300 nan 0.000 0.526 31 N N -1.161 117.397 118.700 -0.237 0.000 2.238 31 N HA 0.019 4.748 4.740 -0.018 0.000 0.222 31 N C 1.463 176.684 175.510 -0.482 0.000 1.133 31 N CA 0.593 53.137 53.050 -0.843 0.000 0.854 31 N CB -0.137 38.046 38.487 -0.507 0.000 1.041 31 N HN 0.156 nan 8.380 nan 0.000 0.510 32 S N -1.233 114.358 115.700 -0.181 0.000 2.524 32 S HA 0.298 4.757 4.470 -0.018 0.000 0.216 32 S C 1.033 175.642 174.600 0.014 0.000 0.987 32 S CA -0.496 57.701 58.200 -0.005 0.000 0.909 32 S CB 0.134 63.351 63.200 0.028 0.000 0.781 32 S HN 0.221 nan 8.310 nan 0.000 0.521 33 A N 2.277 125.102 122.820 0.009 0.000 2.511 33 A HA 0.461 4.770 4.320 -0.018 0.000 0.242 33 A C 0.225 177.864 177.584 0.092 0.000 1.069 33 A CA -0.458 51.612 52.037 0.055 0.000 0.763 33 A CB -0.333 18.718 19.000 0.085 0.000 1.001 33 A HN 0.529 nan 8.150 nan 0.000 0.498 34 L N 2.746 123.995 121.223 0.044 0.000 2.615 34 L HA -0.095 4.234 4.340 -0.018 0.000 0.284 34 L C 0.858 177.781 176.870 0.089 0.000 1.237 34 L CA 1.476 56.349 54.840 0.055 0.000 0.905 34 L CB -0.475 41.603 42.059 0.032 0.000 1.149 34 L HN 0.888 nan 8.230 nan 0.000 0.499 35 N N 1.868 120.622 118.700 0.091 0.000 2.828 35 N HA -0.339 4.390 4.740 -0.018 0.000 0.248 35 N C -0.319 175.247 175.510 0.093 0.000 1.044 35 N CA 1.101 54.196 53.050 0.075 0.000 0.851 35 N CB -1.815 36.702 38.487 0.049 0.000 1.136 35 N HN 0.681 nan 8.380 nan 0.000 0.572 36 Y N 1.974 122.288 120.300 0.023 0.000 2.721 36 Y HA 0.092 4.631 4.550 -0.018 0.000 0.329 36 Y C 0.457 176.368 175.900 0.019 0.000 1.211 36 Y CA 0.690 58.805 58.100 0.025 0.000 1.512 36 Y CB 0.441 38.924 38.460 0.039 0.000 1.249 36 Y HN -0.045 nan 8.280 nan 0.000 0.549 37 K N 5.399 125.420 120.400 -0.631 0.000 2.422 37 K HA 0.311 4.620 4.320 -0.018 0.000 0.251 37 K C -0.987 175.184 176.600 -0.715 0.000 0.933 37 K CA -1.125 54.848 56.287 -0.524 0.000 0.798 37 K CB 1.519 33.881 32.500 -0.230 0.000 1.238 37 K HN 0.811 nan 8.250 nan 0.000 0.428 38 N N 0.169 118.588 118.700 -0.467 0.000 3.184 38 N HA 0.153 4.882 4.740 -0.018 0.000 0.353 38 N C -0.885 174.538 175.510 -0.144 0.000 1.441 38 N CA -0.791 52.072 53.050 -0.311 0.000 0.723 38 N CB 0.036 38.418 38.487 -0.175 0.000 1.547 38 N HN 0.307 nan 8.380 nan 0.000 0.624 39 N N -0.814 117.841 118.700 -0.075 0.000 2.402 39 N HA 0.216 4.945 4.740 -0.018 0.000 0.252 39 N C 0.693 176.183 175.510 -0.033 0.000 1.118 39 N CA 0.056 53.078 53.050 -0.046 0.000 0.945 39 N CB 0.331 38.804 38.487 -0.023 0.000 1.147 39 N HN 0.727 nan 8.380 nan 0.000 0.495 40 G N 1.561 110.339 108.800 -0.036 0.000 2.744 40 G HA2 -0.171 3.778 3.960 -0.018 0.000 0.211 40 G HA3 -0.171 3.778 3.960 -0.018 0.000 0.211 40 G C 1.222 176.114 174.900 -0.013 0.000 1.143 40 G CA 1.046 46.132 45.100 -0.024 0.000 0.788 40 G HN 0.650 nan 8.290 nan 0.000 0.534 41 T N -3.158 111.389 114.554 -0.012 0.000 3.044 41 T HA 0.159 4.498 4.350 -0.018 0.000 0.250 41 T C 0.627 175.326 174.700 -0.001 0.000 1.081 41 T CA -0.214 61.883 62.100 -0.006 0.000 1.040 41 T CB 0.263 69.127 68.868 -0.007 0.000 0.962 41 T HN 0.078 nan 8.240 nan 0.000 0.506 42 N N 1.539 120.239 118.700 -0.000 0.000 2.399 42 N HA 0.253 4.982 4.740 -0.018 0.000 0.284 42 N C 0.914 176.431 175.510 0.011 0.000 1.025 42 N CA -0.072 52.982 53.050 0.006 0.000 0.885 42 N CB 2.236 40.726 38.487 0.006 0.000 1.339 42 N HN 0.216 nan 8.380 nan 0.000 0.487 43 T N 0.567 115.131 114.554 0.017 0.000 3.035 43 T HA -0.075 4.264 4.350 -0.018 0.000 0.268 43 T C 1.827 176.548 174.700 0.035 0.000 1.109 43 T CA 0.829 62.945 62.100 0.025 0.000 1.119 43 T CB -0.453 68.434 68.868 0.032 0.000 0.900 43 T HN 0.640 nan 8.240 nan 0.000 0.503 44 I N 0.822 121.412 120.570 0.034 0.000 2.928 44 I HA 0.042 4.201 4.170 -0.018 0.000 0.266 44 I C 1.647 177.794 176.117 0.049 0.000 1.234 44 I CA 1.127 62.454 61.300 0.045 0.000 1.483 44 I CB -0.430 37.592 38.000 0.037 0.000 1.097 44 I HN 0.075 nan 8.210 nan 0.000 0.455 45 D N 1.127 121.551 120.400 0.040 0.000 2.340 45 D HA 0.207 4.836 4.640 -0.018 0.000 0.220 45 D C 1.233 177.554 176.300 0.035 0.000 1.039 45 D CA 0.794 54.825 54.000 0.050 0.000 0.866 45 D CB -0.016 40.817 40.800 0.054 0.000 0.913 45 D HN 0.544 nan 8.370 nan 0.000 0.523 46 G N 0.768 109.563 108.800 -0.008 0.000 2.512 46 G HA2 -0.203 3.746 3.960 -0.018 0.000 0.240 46 G HA3 -0.203 3.746 3.960 -0.018 0.000 0.240 46 G C -0.135 174.642 174.900 -0.205 0.000 1.246 46 G CA 0.258 45.262 45.100 -0.159 0.000 0.919 46 G HN 0.897 nan 8.290 nan 0.000 0.577 47 S N -0.186 115.262 115.700 -0.421 0.000 2.616 47 S HA 0.631 5.090 4.470 -0.018 0.000 0.277 47 S C 0.105 174.735 174.600 0.050 0.000 1.234 47 S CA 0.065 58.129 58.200 -0.228 0.000 1.028 47 S CB 1.932 64.936 63.200 -0.326 0.000 0.988 47 S HN 0.685 nan 8.310 nan 0.000 0.522 48 E N 1.194 121.463 120.200 0.116 0.000 2.261 48 E HA 0.505 4.844 4.350 -0.018 0.000 0.308 48 E C -0.096 176.635 176.600 0.219 0.000 1.400 48 E CA -0.299 56.269 56.400 0.281 0.000 1.542 48 E CB -0.141 29.646 29.700 0.145 0.000 1.369 48 E HN 0.755 nan 8.360 nan 0.000 0.493 49 A N 1.208 124.111 122.820 0.139 0.000 2.549 49 A HA 0.195 4.504 4.320 -0.018 0.000 0.297 49 A C -2.094 175.536 177.584 0.077 0.000 0.983 49 A CA -1.068 51.025 52.037 0.093 0.000 0.654 49 A CB 0.148 19.185 19.000 0.062 0.000 1.319 49 A HN 0.376 nan 8.150 nan 0.000 0.428 50 W N 1.780 123.061 121.300 -0.032 0.000 2.266 50 W HA 0.569 5.215 4.660 -0.022 0.000 0.317 50 W C -0.695 175.842 176.519 0.029 0.000 1.310 50 W CA -0.432 56.902 57.345 -0.018 0.000 1.207 50 W CB 0.740 30.172 29.460 -0.046 0.000 1.199 50 W HN 0.748 nan 8.180 nan 0.000 0.544 51 C N 6.304 125.197 119.300 -0.679 0.000 2.441 51 C HA 0.553 5.002 4.460 -0.018 0.000 0.318 51 C C 0.653 175.216 174.990 -0.712 0.000 1.222 51 C CA -0.778 57.835 59.018 -0.675 0.000 1.474 51 C CB 0.423 28.018 27.740 -0.243 0.000 2.125 51 C HN 0.741 nan 8.230 nan 0.000 0.479 52 S N 1.807 117.038 115.700 -0.782 0.000 2.608 52 S HA 0.279 4.738 4.470 -0.018 0.000 0.261 52 S C 1.029 175.639 174.600 0.016 0.000 1.314 52 S CA 0.294 58.281 58.200 -0.354 0.000 0.992 52 S CB 0.929 63.864 63.200 -0.442 0.000 0.935 52 S HN 1.041 nan 8.310 nan 0.000 0.564 53 S N 0.747 116.467 115.700 0.034 0.000 2.468 53 S HA 0.261 4.720 4.470 -0.018 0.000 0.226 53 S C 0.502 175.109 174.600 0.011 0.000 1.051 53 S CA -0.331 57.916 58.200 0.079 0.000 0.943 53 S CB -0.638 62.556 63.200 -0.011 0.000 0.810 53 S HN 0.683 nan 8.310 nan 0.000 0.509 54 I N 2.529 123.057 120.570 -0.070 0.000 2.353 54 I HA 0.351 4.510 4.170 -0.018 0.000 0.293 54 I C -1.019 174.955 176.117 -0.238 0.000 0.992 54 I CA -0.808 60.429 61.300 -0.105 0.000 1.268 54 I CB 1.936 39.890 38.000 -0.078 0.000 1.387 54 I HN -0.002 nan 8.210 nan 0.000 0.478 55 V N 6.005 125.768 119.914 -0.251 0.000 2.259 55 V HA 0.311 4.420 4.120 -0.018 0.000 0.267 55 V C -0.558 175.421 176.094 -0.192 0.000 1.051 55 V CA -0.257 61.782 62.300 -0.434 0.000 0.830 55 V CB 0.247 31.801 31.823 -0.448 0.000 1.080 55 V HN 0.877 nan 8.190 nan 0.000 0.467 56 D N 2.039 122.309 120.400 -0.217 0.000 2.768 56 D HA 0.177 4.806 4.640 -0.018 0.000 0.327 56 D C 0.664 177.031 176.300 0.110 0.000 1.302 56 D CA 0.146 54.189 54.000 0.072 0.000 0.897 56 D CB 1.370 42.208 40.800 0.063 0.000 1.420 56 D HN 0.220 nan 8.370 nan 0.000 0.494 57 T N -2.701 112.001 114.554 0.248 0.000 3.219 57 T HA 0.160 4.499 4.350 -0.018 0.000 0.249 57 T C 0.229 175.057 174.700 0.214 0.000 1.099 57 T CA -0.147 62.123 62.100 0.283 0.000 0.988 57 T CB -0.599 68.423 68.868 0.257 0.000 0.999 57 T HN 0.337 nan 8.240 nan 0.000 0.550 58 N N 1.353 120.146 118.700 0.155 0.000 2.235 58 N HA 0.120 4.849 4.740 -0.018 0.000 0.209 58 N C -0.013 175.612 175.510 0.192 0.000 1.122 58 N CA -0.041 53.121 53.050 0.186 0.000 0.845 58 N CB 0.397 38.959 38.487 0.125 0.000 1.004 58 N HN 0.476 nan 8.380 nan 0.000 0.499 59 Q N 0.735 120.602 119.800 0.113 0.000 2.212 59 Q HA 0.364 4.693 4.340 -0.018 0.000 0.238 59 Q C -0.379 175.686 176.000 0.108 0.000 0.955 59 Q CA -0.375 55.425 55.803 -0.007 0.000 0.906 59 Q CB 1.121 29.834 28.738 -0.043 0.000 1.215 59 Q HN 0.294 nan 8.270 nan 0.000 0.478 60 Y N -2.239 118.100 120.300 0.065 0.000 2.687 60 Y HA 0.632 5.172 4.550 -0.017 0.000 0.338 60 Y C -1.634 174.050 175.900 -0.360 0.000 1.189 60 Y CA -1.230 56.761 58.100 -0.182 0.000 1.097 60 Y CB 0.859 38.975 38.460 -0.573 0.000 1.342 60 Y HN 0.546 nan 8.280 nan 0.000 0.461 61 I N 2.585 123.028 120.570 -0.213 0.000 2.465 61 I HA 0.758 4.917 4.170 -0.018 0.000 0.291 61 I C -1.588 174.489 176.117 -0.066 0.000 1.014 61 I CA -1.082 59.990 61.300 -0.380 0.000 1.093 61 I CB 1.518 39.142 38.000 -0.627 0.000 1.267 61 I HN 0.613 nan 8.210 nan 0.000 0.431 62 V N 7.075 126.967 119.914 -0.038 0.000 2.459 62 V HA 0.716 4.825 4.120 -0.018 0.000 0.295 62 V C 0.201 176.301 176.094 0.010 0.000 1.029 62 V CA -0.567 61.742 62.300 0.015 0.000 0.874 62 V CB 1.346 33.179 31.823 0.018 0.000 0.985 62 V HN 0.809 nan 8.190 nan 0.000 0.438 63 A N 3.458 126.274 122.820 -0.007 0.000 2.271 63 A HA 0.830 5.139 4.320 -0.018 0.000 0.317 63 A C 0.276 177.852 177.584 -0.013 0.000 1.245 63 A CA -0.164 51.860 52.037 -0.021 0.000 0.857 63 A CB 0.933 19.888 19.000 -0.076 0.000 1.175 63 A HN 1.086 nan 8.150 nan 0.000 0.512 64 G N 0.643 109.475 108.800 0.053 0.000 2.470 64 G HA2 0.516 4.465 3.960 -0.018 0.000 0.320 64 G HA3 0.516 4.465 3.960 -0.018 0.000 0.320 64 G C -0.759 174.197 174.900 0.093 0.000 1.245 64 G CA -0.315 44.843 45.100 0.096 0.000 0.935 64 G HN 0.811 nan 8.290 nan 0.000 0.476 65 C N 1.520 120.872 119.300 0.087 0.000 2.417 65 C HA 0.421 4.871 4.460 -0.018 0.000 0.324 65 C C 1.322 176.360 174.990 0.079 0.000 1.240 65 C CA -0.534 58.521 59.018 0.063 0.000 1.632 65 C CB 1.746 29.512 27.740 0.043 0.000 2.241 65 C HN 0.935 nan 8.230 nan 0.000 0.499 66 E N 0.535 120.784 120.200 0.082 0.000 2.299 66 E HA 0.015 4.354 4.350 -0.018 0.000 0.193 66 E C -0.004 176.620 176.600 0.039 0.000 0.998 66 E CA 0.768 57.209 56.400 0.068 0.000 0.851 66 E CB 0.342 30.088 29.700 0.078 0.000 0.795 66 E HN 0.473 nan 8.360 nan 0.000 0.492 67 V N 3.067 122.996 119.914 0.025 0.000 2.398 67 V HA 0.209 4.318 4.120 -0.018 0.000 0.286 67 V C -2.325 173.770 176.094 0.002 0.000 1.026 67 V CA -2.233 60.072 62.300 0.009 0.000 0.868 67 V CB 1.431 33.252 31.823 -0.003 0.000 0.982 67 V HN -0.044 nan 8.190 nan 0.000 0.443 68 P HA 0.248 nan 4.420 nan 0.000 0.266 68 P C -0.640 176.642 177.300 -0.030 0.000 1.195 68 P CA -0.053 63.051 63.100 0.007 0.000 0.768 68 P CB 0.490 32.193 31.700 0.006 0.000 0.838 69 R N 1.068 121.541 120.500 -0.044 0.000 2.867 69 R HA 0.543 4.872 4.340 -0.018 0.000 0.268 69 R C -0.627 175.589 176.300 -0.140 0.000 1.014 69 R CA -0.645 55.338 56.100 -0.195 0.000 0.946 69 R CB 0.680 30.661 30.300 -0.531 0.000 1.208 69 R HN 0.244 nan 8.270 nan 0.000 0.477 70 T N 2.323 116.777 114.554 -0.166 0.000 2.781 70 T HA 0.403 4.742 4.350 -0.018 0.000 0.305 70 T C -0.396 174.256 174.700 -0.080 0.000 1.001 70 T CA -0.263 61.805 62.100 -0.052 0.000 0.950 70 T CB -0.206 68.653 68.868 -0.016 0.000 0.955 70 T HN 0.164 nan 8.240 nan 0.000 0.471 71 F N 3.991 123.938 119.950 -0.005 0.000 2.445 71 F HA 0.255 4.771 4.527 -0.018 0.000 0.359 71 F C 1.504 177.457 175.800 0.255 0.000 1.101 71 F CA -0.735 57.330 58.000 0.109 0.000 1.177 71 F CB 0.917 39.921 39.000 0.007 0.000 1.110 71 F HN 0.412 nan 8.300 nan 0.000 0.522 72 M N 2.061 121.895 119.600 0.389 0.000 2.545 72 M HA 0.122 4.591 4.480 -0.018 0.000 0.264 72 M C 0.227 176.578 176.300 0.085 0.000 1.155 72 M CA 0.578 56.062 55.300 0.305 0.000 1.162 72 M CB -0.239 32.490 32.600 0.216 0.000 1.330 72 M HN 0.557 nan 8.290 nan 0.000 0.479 73 C N -0.085 119.201 119.300 -0.023 0.000 3.171 73 C HA 0.694 5.144 4.460 -0.018 0.000 0.336 73 C C -1.308 173.637 174.990 -0.076 0.000 1.198 73 C CA -0.868 57.818 59.018 -0.554 0.000 1.319 73 C CB 1.355 28.437 27.740 -1.097 0.000 1.682 73 C HN 0.176 nan 8.230 nan 0.000 0.497 74 V N 4.715 124.450 119.914 -0.299 0.000 2.540 74 V HA 0.881 4.990 4.120 -0.018 0.000 0.302 74 V C 0.105 176.142 176.094 -0.095 0.000 1.035 74 V CA 0.343 62.586 62.300 -0.095 0.000 0.873 74 V CB 1.522 33.380 31.823 0.060 0.000 0.992 74 V HN 1.480 nan 8.190 nan 0.000 0.428 75 A N 6.683 129.466 122.820 -0.062 0.000 2.304 75 A HA 0.840 5.149 4.320 -0.018 0.000 0.323 75 A C -1.063 176.467 177.584 -0.091 0.000 1.195 75 A CA -0.527 51.508 52.037 -0.002 0.000 0.826 75 A CB 1.284 20.373 19.000 0.149 0.000 1.184 75 A HN 1.022 nan 8.150 nan 0.000 0.496 76 L N 1.334 122.534 121.223 -0.039 0.000 2.330 76 L HA 0.702 5.031 4.340 -0.018 0.000 0.271 76 L C -0.175 176.701 176.870 0.010 0.000 1.013 76 L CA -0.048 54.759 54.840 -0.055 0.000 0.816 76 L CB 1.871 43.895 42.059 -0.058 0.000 1.287 76 L HN 0.857 nan 8.230 nan 0.000 0.435 77 Q N 1.257 121.071 119.800 0.024 0.000 2.418 77 Q HA 0.616 4.945 4.340 -0.018 0.000 0.282 77 Q C -0.651 175.402 176.000 0.088 0.000 1.044 77 Q CA -0.572 55.256 55.803 0.042 0.000 0.813 77 Q CB 1.952 30.713 28.738 0.040 0.000 1.428 77 Q HN 0.885 nan 8.270 nan 0.000 0.402 78 G N 1.196 110.055 108.800 0.098 0.000 2.553 78 G HA2 0.242 4.192 3.960 -0.018 0.000 0.278 78 G HA3 0.242 4.192 3.960 -0.018 0.000 0.278 78 G C -0.774 174.229 174.900 0.172 0.000 1.349 78 G CA -0.488 44.736 45.100 0.206 0.000 1.037 78 G HN 0.642 nan 8.290 nan 0.000 0.508 79 R N -0.468 120.157 120.500 0.208 0.000 2.389 79 R HA 0.291 4.620 4.340 -0.018 0.000 0.295 79 R C 1.545 177.923 176.300 0.130 0.000 1.075 79 R CA 0.382 56.568 56.100 0.143 0.000 1.005 79 R CB 0.560 30.924 30.300 0.107 0.000 0.987 79 R HN 0.494 nan 8.270 nan 0.000 0.452 80 G N 2.812 111.673 108.800 0.101 0.000 2.422 80 G HA2 -0.239 3.710 3.960 -0.018 0.000 0.218 80 G HA3 -0.239 3.710 3.960 -0.018 0.000 0.218 80 G C 0.609 175.543 174.900 0.058 0.000 1.140 80 G CA 0.842 45.984 45.100 0.071 0.000 0.775 80 G HN 0.866 nan 8.290 nan 0.000 0.545 81 D N -0.566 119.867 120.400 0.054 0.000 2.433 81 D HA 0.469 5.098 4.640 -0.018 0.000 0.211 81 D C 0.649 176.973 176.300 0.039 0.000 1.114 81 D CA 0.496 54.517 54.000 0.035 0.000 0.837 81 D CB 0.514 41.323 40.800 0.015 0.000 0.984 81 D HN 0.303 nan 8.370 nan 0.000 0.505 82 A N 0.061 122.917 122.820 0.060 0.000 2.610 82 A HA 0.433 4.742 4.320 -0.018 0.000 0.291 82 A C -1.592 176.062 177.584 0.117 0.000 1.086 82 A CA -0.745 51.324 52.037 0.053 0.000 0.677 82 A CB 1.239 20.236 19.000 -0.004 0.000 1.278 82 A HN -0.108 nan 8.150 nan 0.000 0.414 83 D N 1.931 122.387 120.400 0.093 0.000 2.619 83 D HA 0.343 4.972 4.640 -0.018 0.000 0.224 83 D C -0.534 175.649 176.300 -0.194 0.000 1.133 83 D CA 0.759 54.841 54.000 0.137 0.000 1.017 83 D CB 0.158 41.015 40.800 0.095 0.000 1.077 83 D HN 0.420 nan 8.370 nan 0.000 0.503 84 Q N 1.099 120.888 119.800 -0.018 0.000 2.304 84 Q HA 0.598 4.927 4.340 -0.018 0.000 0.270 84 Q C -1.052 175.038 176.000 0.151 0.000 1.035 84 Q CA -1.081 54.646 55.803 -0.126 0.000 0.781 84 Q CB 2.302 31.010 28.738 -0.049 0.000 1.261 84 Q HN 0.371 nan 8.270 nan 0.000 0.444 85 W N -0.300 121.056 121.300 0.094 0.000 3.059 85 W HA 0.633 5.283 4.660 -0.016 0.000 0.329 85 W C -2.120 174.494 176.519 0.158 0.000 1.246 85 W CA -0.941 56.462 57.345 0.095 0.000 1.190 85 W CB 0.153 29.663 29.460 0.082 0.000 1.423 85 W HN 0.214 nan 8.180 nan 0.000 0.571 86 V N 2.455 122.637 119.914 0.446 0.000 2.370 86 V HA 0.298 4.407 4.120 -0.018 0.000 0.279 86 V C 0.941 177.307 176.094 0.453 0.000 1.029 86 V CA 0.296 62.837 62.300 0.401 0.000 0.870 86 V CB 1.094 33.100 31.823 0.305 0.000 0.984 86 V HN 0.809 nan 8.190 nan 0.000 0.451 87 T N -0.005 114.794 114.554 0.407 0.000 3.051 87 T HA 0.159 4.498 4.350 -0.018 0.000 0.255 87 T C 0.626 175.484 174.700 0.263 0.000 1.085 87 T CA 0.518 62.822 62.100 0.341 0.000 1.109 87 T CB 0.186 69.210 68.868 0.260 0.000 0.921 87 T HN 0.782 nan 8.240 nan 0.000 0.488 88 S N 0.231 116.102 115.700 0.286 0.000 2.565 88 S HA 0.689 5.148 4.470 -0.018 0.000 0.269 88 S C -1.575 173.231 174.600 0.343 0.000 1.153 88 S CA -1.177 57.151 58.200 0.213 0.000 0.835 88 S CB 1.645 64.896 63.200 0.086 0.000 1.122 88 S HN 0.714 nan 8.310 nan 0.000 0.462 89 Y N -0.892 119.515 120.300 0.178 0.000 2.656 89 Y HA 0.792 5.331 4.550 -0.018 0.000 0.334 89 Y C -1.173 174.857 175.900 0.217 0.000 1.179 89 Y CA -1.215 57.019 58.100 0.222 0.000 1.050 89 Y CB 0.761 39.366 38.460 0.241 0.000 1.308 89 Y HN 1.019 nan 8.280 nan 0.000 0.456 90 K N 1.924 122.568 120.400 0.408 0.000 2.221 90 K HA 0.758 5.067 4.320 -0.018 0.000 0.243 90 K C -1.486 175.441 176.600 0.544 0.000 0.968 90 K CA -0.735 55.757 56.287 0.342 0.000 0.846 90 K CB 2.114 34.742 32.500 0.214 0.000 1.141 90 K HN 0.680 nan 8.250 nan 0.000 0.434 91 I N 2.471 123.345 120.570 0.507 0.000 2.404 91 I HA 0.397 4.556 4.170 -0.018 0.000 0.293 91 I C -0.205 176.183 176.117 0.452 0.000 0.992 91 I CA -0.694 60.926 61.300 0.534 0.000 1.149 91 I CB 1.585 39.900 38.000 0.526 0.000 1.315 91 I HN 0.739 nan 8.210 nan 0.000 0.446 92 R N 5.494 126.263 120.500 0.450 0.000 2.795 92 R HA 0.714 5.043 4.340 -0.018 0.000 0.275 92 R C -1.570 174.964 176.300 0.390 0.000 0.981 92 R CA -0.763 55.564 56.100 0.378 0.000 0.917 92 R CB 2.935 33.463 30.300 0.379 0.000 1.202 92 R HN 0.589 nan 8.270 nan 0.000 0.469 93 Y N -2.579 117.756 120.300 0.059 0.000 2.689 93 Y HA 0.721 5.260 4.550 -0.018 0.000 0.333 93 Y C -1.150 174.208 175.900 -0.904 0.000 1.208 93 Y CA -1.062 56.737 58.100 -0.502 0.000 1.055 93 Y CB 1.877 40.080 38.460 -0.429 0.000 1.304 93 Y HN 0.478 nan 8.280 nan 0.000 0.455 94 S N 0.969 116.054 115.700 -1.024 0.000 2.546 94 S HA 0.490 4.949 4.470 -0.018 0.000 0.272 94 S C -0.841 173.554 174.600 -0.342 0.000 1.140 94 S CA -0.583 57.094 58.200 -0.872 0.000 0.920 94 S CB 1.692 63.866 63.200 -1.709 0.000 1.083 94 S HN 0.918 nan 8.310 nan 0.000 0.476 95 L N 3.599 124.765 121.223 -0.096 0.000 2.200 95 L HA 0.373 4.702 4.340 -0.018 0.000 0.200 95 L C 1.727 178.574 176.870 -0.037 0.000 1.072 95 L CA 1.949 56.770 54.840 -0.031 0.000 0.787 95 L CB -0.354 41.722 42.059 0.028 0.000 0.957 95 L HN 0.855 nan 8.230 nan 0.000 0.459 96 D N -1.899 118.485 120.400 -0.026 0.000 2.339 96 D HA -0.059 4.570 4.640 -0.018 0.000 0.217 96 D C 0.418 176.710 176.300 -0.012 0.000 1.050 96 D CA 0.317 54.312 54.000 -0.007 0.000 0.856 96 D CB -0.749 40.064 40.800 0.021 0.000 0.922 96 D HN 0.537 nan 8.370 nan 0.000 0.518 97 N N -1.360 117.304 118.700 -0.060 0.000 2.708 97 N HA -0.186 4.543 4.740 -0.018 0.000 0.251 97 N C 0.304 175.877 175.510 0.105 0.000 1.123 97 N CA 0.625 53.695 53.050 0.032 0.000 0.739 97 N CB -1.078 37.451 38.487 0.070 0.000 1.113 97 N HN 0.182 nan 8.380 nan 0.000 0.561 98 V N -2.056 117.891 119.914 0.054 0.000 2.950 98 V HA 0.162 4.271 4.120 -0.018 0.000 0.231 98 V C 0.870 177.005 176.094 0.068 0.000 1.205 98 V CA 0.784 63.124 62.300 0.066 0.000 1.239 98 V CB 0.737 32.579 31.823 0.032 0.000 1.050 98 V HN 0.155 nan 8.190 nan 0.000 0.498 99 S N -0.105 115.576 115.700 -0.032 0.000 2.462 99 S HA 0.499 4.958 4.470 -0.018 0.000 0.294 99 S C -1.343 172.985 174.600 -0.453 0.000 1.144 99 S CA -0.421 57.657 58.200 -0.203 0.000 1.088 99 S CB 0.869 63.924 63.200 -0.241 0.000 1.009 99 S HN 0.349 nan 8.310 nan 0.000 0.484 100 W N 2.248 123.134 121.300 -0.690 0.000 2.578 100 W HA 0.693 5.344 4.660 -0.015 0.000 0.346 100 W C -0.825 175.008 176.519 -1.143 0.000 1.075 100 W CA -0.691 56.234 57.345 -0.700 0.000 1.233 100 W CB 0.775 30.006 29.460 -0.383 0.000 1.358 100 W HN 0.493 nan 8.180 nan 0.000 0.574 101 F N 0.625 120.376 119.950 -0.333 0.000 2.588 101 F HA 0.418 4.935 4.527 -0.017 0.000 0.314 101 F C -0.113 175.436 175.800 -0.419 0.000 1.069 101 F CA -1.385 56.344 58.000 -0.452 0.000 0.931 101 F CB 1.681 40.256 39.000 -0.708 0.000 1.260 101 F HN 0.130 nan 8.300 nan 0.000 0.465 102 E N 0.889 121.096 120.200 0.011 0.000 2.175 102 E HA 0.196 4.535 4.350 -0.018 0.000 0.278 102 E C -1.456 175.294 176.600 0.249 0.000 0.969 102 E CA -0.887 55.573 56.400 0.099 0.000 0.796 102 E CB 1.720 31.460 29.700 0.068 0.000 1.104 102 E HN 0.579 nan 8.360 nan 0.000 0.395 103 Y N 2.818 123.267 120.300 0.248 0.000 2.511 103 Y HA -0.029 4.510 4.550 -0.019 0.000 0.332 103 Y C 0.562 176.571 175.900 0.182 0.000 1.177 103 Y CA 0.025 58.295 58.100 0.283 0.000 1.422 103 Y CB 0.389 39.024 38.460 0.292 0.000 1.271 103 Y HN 0.634 nan 8.280 nan 0.000 0.550 104 R N 3.876 124.162 120.500 -0.356 0.000 3.516 104 R HA -0.345 3.984 4.340 -0.018 0.000 0.271 104 R C -0.155 176.086 176.300 -0.099 0.000 1.098 104 R CA 0.843 56.750 56.100 -0.322 0.000 0.732 104 R CB -1.886 28.118 30.300 -0.493 0.000 1.152 104 R HN 0.932 nan 8.270 nan 0.000 0.455 105 N N -1.541 117.151 118.700 -0.013 0.000 2.708 105 N HA -0.234 4.495 4.740 -0.018 0.000 0.249 105 N C 0.856 176.373 175.510 0.012 0.000 1.097 105 N CA 2.114 55.172 53.050 0.013 0.000 0.710 105 N CB -1.278 37.210 38.487 0.002 0.000 1.032 105 N HN 0.890 nan 8.380 nan 0.000 0.551 106 G N -2.399 106.418 108.800 0.029 0.000 2.157 106 G HA2 -0.140 3.809 3.960 -0.018 0.000 0.248 106 G HA3 -0.140 3.809 3.960 -0.018 0.000 0.248 106 G C 0.328 175.241 174.900 0.023 0.000 0.979 106 G CA 0.810 45.930 45.100 0.034 0.000 0.650 106 G HN 1.134 nan 8.290 nan 0.000 0.529 107 A N 0.100 122.917 122.820 -0.006 0.000 2.466 107 A HA 0.761 5.070 4.320 -0.018 0.000 0.238 107 A C 1.099 178.675 177.584 -0.013 0.000 1.074 107 A CA 0.990 53.015 52.037 -0.019 0.000 0.774 107 A CB 0.343 19.314 19.000 -0.048 0.000 1.015 107 A HN 2.123 nan 8.150 nan 0.000 0.498 108 A N 1.429 124.236 122.820 -0.021 0.000 2.440 108 A HA 0.505 4.814 4.320 -0.018 0.000 0.251 108 A C 0.102 177.610 177.584 -0.127 0.000 1.089 108 A CA -0.229 51.780 52.037 -0.047 0.000 0.779 108 A CB -0.121 18.867 19.000 -0.020 0.000 1.022 108 A HN 1.028 nan 8.150 nan 0.000 0.492 109 V N 2.563 122.299 119.914 -0.297 0.000 2.539 109 V HA 0.280 4.389 4.120 -0.018 0.000 0.292 109 V C 0.758 176.580 176.094 -0.454 0.000 1.045 109 V CA -0.460 61.547 62.300 -0.489 0.000 0.945 109 V CB 1.551 32.854 31.823 -0.866 0.000 0.993 109 V HN 0.929 nan 8.190 nan 0.000 0.464 110 T N 4.339 118.767 114.554 -0.210 0.000 2.834 110 T HA 0.372 4.711 4.350 -0.018 0.000 0.298 110 T C 0.767 175.519 174.700 0.087 0.000 0.966 110 T CA 0.483 62.565 62.100 -0.030 0.000 1.141 110 T CB 1.006 69.896 68.868 0.038 0.000 0.905 110 T HN 0.973 nan 8.240 nan 0.000 0.535 111 G N 1.990 110.916 108.800 0.209 0.000 2.829 111 G HA2 0.594 4.543 3.960 -0.018 0.000 0.173 111 G HA3 0.594 4.543 3.960 -0.018 0.000 0.173 111 G C 0.239 175.266 174.900 0.213 0.000 1.476 111 G CA -0.239 45.077 45.100 0.361 0.000 1.072 111 G HN 0.794 nan 8.290 nan 0.000 0.577 112 V N -3.182 116.847 119.914 0.192 0.000 3.193 112 V HA 0.791 4.900 4.120 -0.018 0.000 0.320 112 V C 0.730 176.782 176.094 -0.070 0.000 1.112 112 V CA 0.398 62.715 62.300 0.028 0.000 1.026 112 V CB 1.445 33.242 31.823 -0.043 0.000 1.128 112 V HN 1.011 nan 8.190 nan 0.000 0.452 113 T N -2.211 112.130 114.554 -0.355 0.000 3.209 113 T HA 0.397 4.736 4.350 -0.018 0.000 0.295 113 T C -0.157 173.868 174.700 -1.126 0.000 0.977 113 T CA 0.438 62.274 62.100 -0.440 0.000 0.922 113 T CB -0.642 68.145 68.868 -0.134 0.000 1.152 113 T HN 1.178 nan 8.240 nan 0.000 0.527 114 D N -0.342 119.082 120.400 -1.626 0.000 2.779 114 D HA 0.305 4.934 4.640 -0.018 0.000 0.331 114 D C 0.771 176.488 176.300 -0.972 0.000 1.331 114 D CA -0.932 52.125 54.000 -1.572 0.000 0.866 114 D CB 0.752 41.167 40.800 -0.643 0.000 1.409 114 D HN -0.120 nan 8.370 nan 0.000 0.486 115 R N -0.766 119.491 120.500 -0.404 0.000 2.066 115 R HA 0.091 4.420 4.340 -0.018 0.000 0.232 115 R C 0.895 177.175 176.300 -0.035 0.000 1.131 115 R CA 1.222 57.312 56.100 -0.016 0.000 0.955 115 R CB -0.188 30.152 30.300 0.068 0.000 0.851 115 R HN 0.441 nan 8.270 nan 0.000 0.432 116 N N -0.813 117.838 118.700 -0.082 0.000 2.257 116 N HA 0.024 4.754 4.740 -0.018 0.000 0.200 116 N C -0.339 175.142 175.510 -0.049 0.000 1.163 116 N CA 0.304 53.330 53.050 -0.039 0.000 0.891 116 N CB 0.997 39.469 38.487 -0.025 0.000 1.067 116 N HN -0.013 nan 8.380 nan 0.000 0.497 117 T N 1.997 116.497 114.554 -0.089 0.000 2.752 117 T HA 0.236 4.575 4.350 -0.018 0.000 0.295 117 T C 0.553 175.223 174.700 -0.049 0.000 0.923 117 T CA -0.160 61.899 62.100 -0.068 0.000 1.112 117 T CB 1.612 70.428 68.868 -0.086 0.000 0.884 117 T HN -0.238 nan 8.240 nan 0.000 0.525 118 V N 4.726 124.630 119.914 -0.016 0.000 2.614 118 V HA 0.172 4.281 4.120 -0.018 0.000 0.291 118 V C 0.345 176.447 176.094 0.014 0.000 1.049 118 V CA -0.376 61.927 62.300 0.006 0.000 1.038 118 V CB 1.187 33.023 31.823 0.022 0.000 0.980 118 V HN 0.646 nan 8.190 nan 0.000 0.481 119 V N 5.240 125.174 119.914 0.034 0.000 2.378 119 V HA 0.384 4.494 4.120 -0.018 0.000 0.288 119 V C -0.011 176.128 176.094 0.074 0.000 1.016 119 V CA -0.912 61.425 62.300 0.062 0.000 0.840 119 V CB 1.521 33.398 31.823 0.090 0.000 0.994 119 V HN 0.840 nan 8.190 nan 0.000 0.431 120 N N 2.534 121.266 118.700 0.055 0.000 2.499 120 N HA 0.312 5.041 4.740 -0.018 0.000 0.281 120 N C -0.638 174.911 175.510 0.064 0.000 1.098 120 N CA -0.228 52.824 53.050 0.003 0.000 0.979 120 N CB 0.927 39.399 38.487 -0.026 0.000 1.121 120 N HN 0.791 nan 8.380 nan 0.000 0.466 121 H N 1.514 120.504 119.070 -0.133 0.000 2.708 121 H HA 0.356 4.901 4.556 -0.018 0.000 0.320 121 H C -1.103 173.971 175.328 -0.422 0.000 0.991 121 H CA -0.565 55.401 56.048 -0.137 0.000 1.243 121 H CB 0.045 29.762 29.762 -0.076 0.000 1.446 121 H HN 0.313 nan 8.280 nan 0.000 0.502 122 F N 5.412 124.960 119.950 -0.669 0.000 2.445 122 F HA 0.202 4.718 4.527 -0.018 0.000 0.359 122 F C -0.034 175.402 175.800 -0.608 0.000 1.101 122 F CA -0.215 57.463 58.000 -0.537 0.000 1.177 122 F CB 0.208 39.042 39.000 -0.278 0.000 1.110 122 F HN 0.476 nan 8.300 nan 0.000 0.522 123 F N 3.232 123.176 119.950 -0.009 0.000 2.563 123 F HA -0.006 4.509 4.527 -0.019 0.000 0.363 123 F C 1.610 177.531 175.800 0.201 0.000 1.123 123 F CA -0.240 57.800 58.000 0.066 0.000 1.307 123 F CB 0.284 39.243 39.000 -0.068 0.000 1.115 123 F HN 0.527 nan 8.300 nan 0.000 0.592 124 D N 0.849 121.602 120.400 0.588 0.000 2.157 124 D HA -0.148 4.481 4.640 -0.018 0.000 0.191 124 D C 0.607 177.062 176.300 0.258 0.000 1.004 124 D CA 1.618 55.832 54.000 0.357 0.000 0.854 124 D CB -0.200 40.797 40.800 0.329 0.000 0.936 124 D HN 0.409 nan 8.370 nan 0.000 0.446 125 T N 0.972 115.696 114.554 0.284 0.000 2.861 125 T HA 0.422 4.761 4.350 -0.018 0.000 0.287 125 T C -2.609 172.204 174.700 0.187 0.000 1.003 125 T CA -1.445 60.764 62.100 0.182 0.000 0.977 125 T CB 2.461 71.401 68.868 0.121 0.000 0.996 125 T HN -0.238 nan 8.240 nan 0.000 0.448 126 P HA 0.185 nan 4.420 nan 0.000 0.265 126 P C -0.714 176.590 177.300 0.007 0.000 1.187 126 P CA -0.061 63.126 63.100 0.145 0.000 0.766 126 P CB 0.314 32.090 31.700 0.126 0.000 0.820 127 I N 3.087 123.598 120.570 -0.099 0.000 2.312 127 I HA 0.290 4.449 4.170 -0.018 0.000 0.290 127 I C 0.808 176.836 176.117 -0.148 0.000 1.008 127 I CA -0.810 60.273 61.300 -0.361 0.000 1.226 127 I CB 1.147 38.602 38.000 -0.908 0.000 1.371 127 I HN 0.164 nan 8.210 nan 0.000 0.468 128 R N 5.813 126.229 120.500 -0.139 0.000 2.216 128 R HA 0.724 5.053 4.340 -0.018 0.000 0.332 128 R C -1.003 175.281 176.300 -0.027 0.000 1.056 128 R CA -0.008 56.074 56.100 -0.029 0.000 0.901 128 R CB 0.695 30.977 30.300 -0.030 0.000 1.039 128 R HN 0.776 nan 8.270 nan 0.000 0.456 129 A N 3.775 126.648 122.820 0.088 0.000 2.610 129 A HA 0.449 4.758 4.320 -0.018 0.000 0.291 129 A C -0.277 177.394 177.584 0.145 0.000 1.086 129 A CA -0.770 51.294 52.037 0.045 0.000 0.677 129 A CB 1.437 20.333 19.000 -0.173 0.000 1.278 129 A HN 0.764 nan 8.150 nan 0.000 0.414 130 R N -0.177 120.335 120.500 0.021 0.000 2.103 130 R HA 0.291 4.620 4.340 -0.018 0.000 0.212 130 R C -0.042 176.268 176.300 0.016 0.000 1.107 130 R CA 1.045 57.170 56.100 0.042 0.000 1.025 130 R CB 0.239 30.541 30.300 0.004 0.000 0.929 130 R HN 0.634 nan 8.270 nan 0.000 0.456 131 S N 0.037 115.651 115.700 -0.144 0.000 2.542 131 S HA 0.538 4.997 4.470 -0.018 0.000 0.293 131 S C -1.017 173.373 174.600 -0.349 0.000 1.089 131 S CA -0.623 57.489 58.200 -0.146 0.000 0.961 131 S CB 2.507 65.736 63.200 0.049 0.000 1.062 131 S HN 0.162 nan 8.310 nan 0.000 0.483 132 I N 1.436 121.846 120.570 -0.268 0.000 2.722 132 I HA 0.755 4.914 4.170 -0.018 0.000 0.295 132 I C -1.431 174.658 176.117 -0.047 0.000 1.161 132 I CA -0.546 60.546 61.300 -0.346 0.000 1.032 132 I CB 1.618 39.002 38.000 -1.026 0.000 1.244 132 I HN 0.779 nan 8.210 nan 0.000 0.421 133 A N 7.563 130.501 122.820 0.197 0.000 2.414 133 A HA 0.769 5.078 4.320 -0.018 0.000 0.306 133 A C -1.245 176.521 177.584 0.304 0.000 1.054 133 A CA -0.523 51.635 52.037 0.201 0.000 0.724 133 A CB 1.255 20.319 19.000 0.106 0.000 1.267 133 A HN 0.607 nan 8.150 nan 0.000 0.418 134 I N 3.017 123.727 120.570 0.233 0.000 2.315 134 I HA 0.275 4.434 4.170 -0.018 0.000 0.291 134 I C -0.444 175.785 176.117 0.187 0.000 1.006 134 I CA -0.219 61.242 61.300 0.270 0.000 1.265 134 I CB 0.868 38.948 38.000 0.134 0.000 1.387 134 I HN 0.590 nan 8.210 nan 0.000 0.475 135 H N 6.811 126.088 119.070 0.344 0.000 2.718 135 H HA 0.297 4.842 4.556 -0.019 0.000 0.295 135 H C -2.433 173.106 175.328 0.353 0.000 1.051 135 H CA -1.859 54.385 56.048 0.326 0.000 1.260 135 H CB 1.336 31.259 29.762 0.268 0.000 1.403 135 H HN 0.208 nan 8.280 nan 0.000 0.488 136 P HA 0.018 nan 4.420 nan 0.000 0.268 136 P C 0.583 178.165 177.300 0.470 0.000 1.204 136 P CA 0.188 63.537 63.100 0.415 0.000 0.768 136 P CB 1.260 33.117 31.700 0.263 0.000 0.842 137 L N 1.233 122.734 121.223 0.463 0.000 2.445 137 L HA 0.186 4.515 4.340 -0.018 0.000 0.207 137 L C 1.001 178.022 176.870 0.252 0.000 1.053 137 L CA 0.750 55.802 54.840 0.354 0.000 0.841 137 L CB 0.036 42.224 42.059 0.215 0.000 1.074 137 L HN 0.422 nan 8.230 nan 0.000 0.479 138 T N -2.629 112.061 114.554 0.227 0.000 2.903 138 T HA 0.548 4.887 4.350 -0.018 0.000 0.299 138 T C -1.497 173.305 174.700 0.170 0.000 1.093 138 T CA -0.630 61.387 62.100 -0.138 0.000 1.002 138 T CB 2.148 70.927 68.868 -0.148 0.000 1.127 138 T HN 0.231 nan 8.240 nan 0.000 0.488 139 W N 0.332 121.634 121.300 0.004 0.000 3.137 139 W HA 0.710 5.360 4.660 -0.016 0.000 0.324 139 W C -1.482 174.943 176.519 -0.157 0.000 1.253 139 W CA -1.053 56.261 57.345 -0.052 0.000 1.183 139 W CB 0.920 30.326 29.460 -0.091 0.000 1.424 139 W HN 0.794 nan 8.180 nan 0.000 0.566 140 N N 0.827 119.441 118.700 -0.144 0.000 2.437 140 N HA 0.472 5.201 4.740 -0.018 0.000 0.259 140 N C 0.890 176.206 175.510 -0.325 0.000 0.983 140 N CA 1.073 53.857 53.050 -0.443 0.000 0.937 140 N CB 1.318 39.103 38.487 -1.169 0.000 1.122 140 N HN 1.151 nan 8.380 nan 0.000 0.499 141 G N 2.121 110.855 108.800 -0.110 0.000 3.444 141 G HA2 -0.317 3.632 3.960 -0.018 0.000 0.222 141 G HA3 -0.317 3.632 3.960 -0.018 0.000 0.222 141 G C -0.026 174.934 174.900 0.099 0.000 1.358 141 G CA 0.851 45.920 45.100 -0.051 0.000 0.880 141 G HN 0.856 nan 8.290 nan 0.000 0.555 142 H N -1.123 117.901 119.070 -0.076 0.000 2.967 142 H HA 0.611 5.154 4.556 -0.021 0.000 0.318 142 H C -0.807 174.286 175.328 -0.391 0.000 1.375 142 H CA -0.732 55.163 56.048 -0.255 0.000 1.132 142 H CB 0.857 30.439 29.762 -0.300 0.000 1.848 142 H HN 0.278 nan 8.280 nan 0.000 0.524 143 I N 3.105 123.132 120.570 -0.905 0.000 2.311 143 I HA 0.253 4.412 4.170 -0.018 0.000 0.297 143 I C -0.573 175.263 176.117 -0.469 0.000 1.131 143 I CA 0.399 61.271 61.300 -0.713 0.000 1.289 143 I CB 0.072 37.476 38.000 -0.994 0.000 1.446 143 I HN 0.321 nan 8.210 nan 0.000 0.524 144 S N 7.283 122.842 115.700 -0.236 0.000 2.575 144 S HA 0.811 5.270 4.470 -0.018 0.000 0.278 144 S C -0.750 173.841 174.600 -0.014 0.000 1.139 144 S CA -0.697 57.402 58.200 -0.169 0.000 0.954 144 S CB 2.207 65.368 63.200 -0.065 0.000 1.054 144 S HN 0.451 nan 8.310 nan 0.000 0.483 145 L N 0.075 121.319 121.223 0.034 0.000 2.622 145 L HA 0.797 5.126 4.340 -0.018 0.000 0.258 145 L C -1.132 175.829 176.870 0.152 0.000 0.996 145 L CA -0.942 53.974 54.840 0.126 0.000 0.858 145 L CB 1.468 43.615 42.059 0.146 0.000 1.449 145 L HN 0.530 nan 8.230 nan 0.000 0.411 146 R N 0.411 120.979 120.500 0.113 0.000 2.803 146 R HA 0.962 5.291 4.340 -0.018 0.000 0.276 146 R C -1.124 175.191 176.300 0.024 0.000 0.978 146 R CA -0.343 55.810 56.100 0.088 0.000 0.939 146 R CB 2.066 32.428 30.300 0.103 0.000 1.179 146 R HN 1.093 nan 8.270 nan 0.000 0.472 147 C N -0.716 118.570 119.300 -0.023 0.000 3.321 147 C HA 0.805 5.254 4.460 -0.018 0.000 0.329 147 C C -1.365 173.510 174.990 -0.192 0.000 1.394 147 C CA -0.812 58.123 59.018 -0.138 0.000 1.291 147 C CB 1.712 29.318 27.740 -0.222 0.000 1.606 147 C HN 0.907 nan 8.230 nan 0.000 0.463 148 E N -0.255 119.740 120.200 -0.342 0.000 2.390 148 E HA 0.787 5.126 4.350 -0.018 0.000 0.277 148 E C -2.059 174.138 176.600 -0.672 0.000 0.939 148 E CA -0.385 55.754 56.400 -0.434 0.000 0.769 148 E CB 1.517 30.955 29.700 -0.437 0.000 1.251 148 E HN 0.600 nan 8.360 nan 0.000 0.450 149 F N 2.206 121.999 119.950 -0.261 0.000 2.495 149 F HA 0.528 5.044 4.527 -0.019 0.000 0.327 149 F C -0.752 174.855 175.800 -0.320 0.000 1.103 149 F CA -0.630 57.332 58.000 -0.063 0.000 0.949 149 F CB 1.355 40.502 39.000 0.246 0.000 1.142 149 F HN 0.320 nan 8.300 nan 0.000 0.457 150 Y N 0.646 121.068 120.300 0.204 0.000 2.341 150 Y HA 0.551 5.090 4.550 -0.018 0.000 0.338 150 Y C 0.283 176.190 175.900 0.011 0.000 0.965 150 Y CA -1.105 57.026 58.100 0.052 0.000 1.108 150 Y CB 1.908 40.350 38.460 -0.029 0.000 1.180 150 Y HN 0.585 nan 8.280 nan 0.000 0.458 151 T N -0.284 114.282 114.554 0.020 0.000 2.924 151 T HA 0.419 4.758 4.350 -0.018 0.000 0.291 151 T C -0.487 174.188 174.700 -0.042 0.000 1.045 151 T CA -1.238 60.786 62.100 -0.126 0.000 1.015 151 T CB 1.516 70.137 68.868 -0.412 0.000 1.103 151 T HN 0.402 nan 8.240 nan 0.000 0.496 152 Q N 1.313 121.085 119.800 -0.047 0.000 2.395 152 Q HA 0.244 4.573 4.340 -0.018 0.000 0.271 152 Q C -2.279 173.695 176.000 -0.044 0.000 1.026 152 Q CA -1.339 54.451 55.803 -0.021 0.000 0.900 152 Q CB -0.177 28.552 28.738 -0.016 0.000 1.266 152 Q HN 0.504 nan 8.270 nan 0.000 0.430 153 P HA -0.045 nan 4.420 nan 0.000 0.266 153 P C -0.525 176.754 177.300 -0.035 0.000 1.195 153 P CA 0.025 63.110 63.100 -0.026 0.000 0.768 153 P CB 0.414 32.108 31.700 -0.011 0.000 0.838 154 V N 0.594 120.484 119.914 -0.040 0.000 2.716 154 V HA 0.517 4.626 4.120 -0.018 0.000 0.304 154 V C -0.346 175.735 176.094 -0.022 0.000 1.053 154 V CA -0.650 61.629 62.300 -0.036 0.000 0.984 154 V CB 1.507 33.304 31.823 -0.043 0.000 1.021 154 V HN 0.295 nan 8.190 nan 0.000 0.467 155 Q N 1.883 121.673 119.800 -0.017 0.000 2.342 155 Q HA 0.593 4.922 4.340 -0.018 0.000 0.267 155 Q C -0.705 175.292 176.000 -0.005 0.000 1.038 155 Q CA -0.220 55.577 55.803 -0.010 0.000 0.832 155 Q CB 2.029 30.761 28.738 -0.011 0.000 1.323 155 Q HN 0.942 nan 8.270 nan 0.000 0.448 156 S N 0.956 116.657 115.700 0.001 0.000 2.519 156 S HA 0.629 5.088 4.470 -0.018 0.000 0.309 156 S C -0.688 173.923 174.600 0.018 0.000 1.100 156 S CA -0.372 57.835 58.200 0.011 0.000 1.059 156 S CB 0.713 63.922 63.200 0.016 0.000 1.008 156 S HN 0.598 nan 8.310 nan 0.000 0.478 157 S N 3.094 118.810 115.700 0.026 0.000 2.568 157 S HA 0.858 5.317 4.470 -0.018 0.000 0.302 157 S C -0.922 173.724 174.600 0.077 0.000 1.082 157 S CA -0.676 57.545 58.200 0.036 0.000 1.009 157 S CB 1.514 64.724 63.200 0.017 0.000 1.069 157 S HN 0.544 nan 8.310 nan 0.000 0.500 158 V N 1.764 121.756 119.914 0.130 0.000 2.588 158 V HA 0.633 4.742 4.120 -0.018 0.000 0.304 158 V C -0.360 175.911 176.094 0.294 0.000 1.042 158 V CA -0.427 62.013 62.300 0.233 0.000 0.877 158 V CB 1.871 33.904 31.823 0.348 0.000 0.996 158 V HN 1.082 nan 8.190 nan 0.000 0.425 159 T N 4.725 119.426 114.554 0.245 0.000 2.841 159 T HA 0.575 4.914 4.350 -0.018 0.000 0.283 159 T C -0.805 174.002 174.700 0.178 0.000 1.000 159 T CA -0.588 61.630 62.100 0.196 0.000 0.977 159 T CB 1.662 70.589 68.868 0.098 0.000 0.979 159 T HN 0.681 nan 8.240 nan 0.000 0.446 160 Q N 1.541 121.431 119.800 0.151 0.000 2.337 160 Q HA 0.658 4.987 4.340 -0.018 0.000 0.270 160 Q C -1.247 174.776 176.000 0.039 0.000 1.043 160 Q CA -0.879 54.944 55.803 0.033 0.000 0.794 160 Q CB 2.821 31.449 28.738 -0.183 0.000 1.281 160 Q HN 0.357 nan 8.270 nan 0.000 0.446 161 V N 1.223 121.095 119.914 -0.069 0.000 2.435 161 V HA 0.770 4.880 4.120 -0.018 0.000 0.290 161 V C 0.112 175.954 176.094 -0.421 0.000 1.030 161 V CA -0.490 61.673 62.300 -0.230 0.000 0.881 161 V CB 1.788 33.539 31.823 -0.120 0.000 0.983 161 V HN 0.869 nan 8.190 nan 0.000 0.445 162 G N 2.745 110.954 108.800 -0.984 0.000 2.566 162 G HA2 0.752 4.701 3.960 -0.018 0.000 0.311 162 G HA3 0.752 4.701 3.960 -0.018 0.000 0.311 162 G C -0.868 173.786 174.900 -0.410 0.000 1.322 162 G CA -0.308 44.337 45.100 -0.760 0.000 0.969 162 G HN 1.046 nan 8.290 nan 0.000 0.490 163 A N 1.869 124.621 122.820 -0.112 0.000 2.340 163 A HA 0.741 5.050 4.320 -0.018 0.000 0.331 163 A C 0.015 177.647 177.584 0.081 0.000 1.140 163 A CA -0.373 51.659 52.037 -0.009 0.000 0.801 163 A CB 0.685 19.680 19.000 -0.009 0.000 1.234 163 A HN 0.880 nan 8.150 nan 0.000 0.469 164 D N 0.069 120.540 120.400 0.118 0.000 2.775 164 D HA -0.122 4.507 4.640 -0.018 0.000 0.235 164 D C -0.157 176.273 176.300 0.216 0.000 1.120 164 D CA 0.736 54.817 54.000 0.136 0.000 0.708 164 D CB -1.490 39.344 40.800 0.058 0.000 1.084 164 D HN 0.376 nan 8.370 nan 0.000 0.434 165 I N 0.564 121.316 120.570 0.304 0.000 2.533 165 I HA 0.149 4.308 4.170 -0.018 0.000 0.284 165 I C 0.558 176.999 176.117 0.540 0.000 1.109 165 I CA 0.071 61.598 61.300 0.378 0.000 1.412 165 I CB -0.359 37.866 38.000 0.375 0.000 1.396 165 I HN 0.026 nan 8.210 nan 0.000 0.543 166 Y N 4.927 125.374 120.300 0.245 0.000 2.477 166 Y HA 0.240 4.779 4.550 -0.018 0.000 0.347 166 Y C 1.330 177.176 175.900 -0.090 0.000 0.981 166 Y CA -1.080 57.041 58.100 0.035 0.000 1.033 166 Y CB 1.929 40.402 38.460 0.020 0.000 1.245 166 Y HN 0.719 nan 8.280 nan 0.000 0.455 167 T N 0.721 114.736 114.554 -0.898 0.000 2.915 167 T HA 0.377 4.716 4.350 -0.018 0.000 0.269 167 T C 0.878 175.166 174.700 -0.686 0.000 1.071 167 T CA 0.838 62.470 62.100 -0.779 0.000 1.132 167 T CB -0.779 67.584 68.868 -0.842 0.000 0.878 167 T HN 1.728 nan 8.240 nan 0.000 0.479 168 G N 1.013 109.096 108.800 -1.195 0.000 2.690 168 G HA2 -0.009 3.940 3.960 -0.018 0.000 0.686 168 G HA3 -0.009 3.940 3.960 -0.018 0.000 0.686 168 G C -1.385 173.115 174.900 -0.666 0.000 1.277 168 G CA -0.584 44.110 45.100 -0.677 0.000 0.799 168 G HN 0.388 nan 8.290 nan 0.000 0.613 169 D N 0.402 120.654 120.400 -0.247 0.000 2.372 169 D HA 0.383 5.012 4.640 -0.018 0.000 0.243 169 D C 1.283 177.178 176.300 -0.674 0.000 1.121 169 D CA 0.604 54.396 54.000 -0.346 0.000 0.898 169 D CB 0.615 41.398 40.800 -0.028 0.000 1.202 169 D HN 0.855 nan 8.370 nan 0.000 0.428 170 N N 0.284 118.114 118.700 -1.449 0.000 2.705 170 N HA -0.208 4.521 4.740 -0.018 0.000 0.255 170 N C -0.244 174.992 175.510 -0.457 0.000 1.008 170 N CA 0.418 52.910 53.050 -0.930 0.000 0.742 170 N CB -1.235 36.971 38.487 -0.468 0.000 0.906 170 N HN 0.539 nan 8.380 nan 0.000 0.541 171 C N -1.809 117.227 119.300 -0.441 0.000 2.560 171 C HA 0.757 5.206 4.460 -0.018 0.000 0.334 171 C C 2.338 177.226 174.990 -0.170 0.000 1.404 171 C CA -0.072 58.777 59.018 -0.281 0.000 2.410 171 C CB 0.177 27.730 27.740 -0.311 0.000 2.268 171 C HN 0.588 nan 8.230 nan 0.000 0.673 172 A N 0.016 122.770 122.820 -0.110 0.000 2.121 172 A HA 0.060 4.369 4.320 -0.018 0.000 0.218 172 A C 1.974 179.541 177.584 -0.028 0.000 1.154 172 A CA 1.173 53.177 52.037 -0.055 0.000 0.679 172 A CB -0.780 18.204 19.000 -0.026 0.000 0.795 172 A HN 0.877 nan 8.150 nan 0.000 0.458 173 L N -0.542 120.662 121.223 -0.032 0.000 2.622 173 L HA -0.044 4.285 4.340 -0.018 0.000 0.233 173 L C 1.725 178.587 176.870 -0.013 0.000 1.156 173 L CA 0.580 55.421 54.840 0.002 0.000 0.866 173 L CB -0.484 41.584 42.059 0.014 0.000 0.980 173 L HN 0.306 nan 8.230 nan 0.000 0.448 174 N N -0.740 117.937 118.700 -0.038 0.000 2.322 174 N HA -0.007 4.722 4.740 -0.018 0.000 0.194 174 N C 0.147 175.652 175.510 -0.008 0.000 1.126 174 N CA 0.193 53.231 53.050 -0.021 0.000 0.845 174 N CB 0.403 38.865 38.487 -0.041 0.000 0.976 174 N HN 0.066 nan 8.380 nan 0.000 0.475 175 T N -1.834 112.715 114.554 -0.008 0.000 2.883 175 T HA 0.632 4.971 4.350 -0.018 0.000 0.296 175 T C -0.323 174.383 174.700 0.009 0.000 1.117 175 T CA 0.162 62.261 62.100 -0.000 0.000 1.006 175 T CB 0.998 69.863 68.868 -0.005 0.000 1.191 175 T HN 0.317 nan 8.240 nan 0.000 0.508 176 G N 1.747 110.553 108.800 0.011 0.000 2.760 176 G HA2 0.093 4.042 3.960 -0.018 0.000 0.246 176 G HA3 0.093 4.042 3.960 -0.018 0.000 0.246 176 G C -0.623 174.292 174.900 0.024 0.000 1.359 176 G CA -0.156 44.955 45.100 0.019 0.000 0.861 176 G HN 1.153 nan 8.290 nan 0.000 0.541 177 S N -0.648 115.073 115.700 0.034 0.000 2.588 177 S HA 1.002 5.461 4.470 -0.018 0.000 0.275 177 S C 0.635 175.274 174.600 0.066 0.000 1.130 177 S CA 0.863 59.089 58.200 0.043 0.000 0.855 177 S CB 1.409 64.629 63.200 0.033 0.000 1.116 177 S HN 2.852 nan 8.310 nan 0.000 0.472 178 G N 1.685 110.539 108.800 0.091 0.000 2.725 178 G HA2 -0.075 3.874 3.960 -0.018 0.000 0.220 178 G HA3 -0.075 3.874 3.960 -0.018 0.000 0.220 178 G C -0.766 174.241 174.900 0.178 0.000 1.357 178 G CA -0.396 44.779 45.100 0.125 0.000 0.866 178 G HN 0.812 nan 8.290 nan 0.000 0.548 179 K N 0.679 121.188 120.400 0.181 0.000 2.412 179 K HA 0.545 4.854 4.320 -0.018 0.000 0.284 179 K C 0.428 177.120 176.600 0.154 0.000 1.046 179 K CA 0.639 57.047 56.287 0.201 0.000 0.999 179 K CB 0.093 32.658 32.500 0.107 0.000 0.941 179 K HN 0.630 nan 8.250 nan 0.000 0.474 180 R N 3.380 123.999 120.500 0.199 0.000 2.673 180 R HA 0.381 4.710 4.340 -0.018 0.000 0.281 180 R C -0.886 175.541 176.300 0.212 0.000 0.991 180 R CA -0.764 55.431 56.100 0.158 0.000 0.896 180 R CB 2.063 32.439 30.300 0.127 0.000 1.201 180 R HN 0.664 nan 8.270 nan 0.000 0.457 181 E N 1.322 121.620 120.200 0.164 0.000 2.317 181 E HA 0.458 4.797 4.350 -0.018 0.000 0.270 181 E C -1.300 175.391 176.600 0.152 0.000 0.885 181 E CA -0.974 55.543 56.400 0.195 0.000 0.760 181 E CB 3.120 32.901 29.700 0.136 0.000 1.227 181 E HN 0.067 nan 8.360 nan 0.000 0.434 182 V N 2.556 122.590 119.914 0.201 0.000 2.444 182 V HA 0.285 4.395 4.120 -0.018 0.000 0.294 182 V C -0.581 175.644 176.094 0.217 0.000 1.022 182 V CA -0.771 61.627 62.300 0.164 0.000 0.850 182 V CB 1.759 33.656 31.823 0.123 0.000 0.992 182 V HN 0.420 nan 8.190 nan 0.000 0.426 183 V N 5.846 125.835 119.914 0.126 0.000 2.398 183 V HA 0.496 4.605 4.120 -0.018 0.000 0.286 183 V C -0.225 175.910 176.094 0.068 0.000 1.026 183 V CA -0.539 61.813 62.300 0.086 0.000 0.868 183 V CB 1.915 33.757 31.823 0.032 0.000 0.982 183 V HN 0.590 nan 8.190 nan 0.000 0.443 184 V N 7.405 127.352 119.914 0.054 0.000 2.349 184 V HA 0.360 4.469 4.120 -0.018 0.000 0.284 184 V C -2.436 173.590 176.094 -0.113 0.000 1.014 184 V CA -1.938 60.375 62.300 0.021 0.000 0.826 184 V CB 1.722 33.626 31.823 0.134 0.000 1.009 184 V HN 0.735 nan 8.190 nan 0.000 0.431 185 P HA 0.241 nan 4.420 nan 0.000 0.271 185 P C -0.746 176.355 177.300 -0.331 0.000 1.216 185 P CA 0.023 62.978 63.100 -0.241 0.000 0.771 185 P CB 0.907 32.508 31.700 -0.164 0.000 0.864 186 V N 4.415 123.976 119.914 -0.589 0.000 2.487 186 V HA 0.329 4.438 4.120 -0.018 0.000 0.298 186 V C 0.094 175.798 176.094 -0.649 0.000 1.028 186 V CA -0.582 61.314 62.300 -0.673 0.000 0.860 186 V CB 1.794 32.875 31.823 -1.237 0.000 0.991 186 V HN 0.408 nan 8.190 nan 0.000 0.427 187 K N 4.121 124.291 120.400 -0.384 0.000 2.235 187 K HA 0.579 4.888 4.320 -0.018 0.000 0.266 187 K C -0.936 175.552 176.600 -0.186 0.000 0.980 187 K CA -0.539 55.558 56.287 -0.317 0.000 0.849 187 K CB 1.489 33.899 32.500 -0.150 0.000 1.098 187 K HN 0.399 nan 8.250 nan 0.000 0.445 188 F N 1.895 121.818 119.950 -0.045 0.000 2.545 188 F HA -0.047 4.469 4.527 -0.018 0.000 0.348 188 F C 2.220 177.959 175.800 -0.103 0.000 1.163 188 F CA -0.079 57.887 58.000 -0.057 0.000 1.331 188 F CB 0.334 39.219 39.000 -0.191 0.000 1.138 188 F HN 0.631 nan 8.300 nan 0.000 0.602 189 Q N 1.462 121.315 119.800 0.088 0.000 2.096 189 Q HA -0.136 4.194 4.340 -0.018 0.000 0.204 189 Q C -0.310 175.757 176.000 0.112 0.000 0.982 189 Q CA 1.444 57.292 55.803 0.075 0.000 0.850 189 Q CB 0.025 28.824 28.738 0.101 0.000 0.901 189 Q HN 0.557 nan 8.270 nan 0.000 0.422 190 F N -1.359 118.579 119.950 -0.020 0.000 2.603 190 F HA 0.519 5.036 4.527 -0.018 0.000 0.317 190 F C -0.911 174.829 175.800 -0.101 0.000 1.066 190 F CA -1.605 56.356 58.000 -0.064 0.000 0.941 190 F CB 1.079 40.016 39.000 -0.106 0.000 1.291 190 F HN -0.189 nan 8.300 nan 0.000 0.472 191 E N 2.021 122.323 120.200 0.170 0.000 2.290 191 E HA 0.234 4.573 4.350 -0.018 0.000 0.277 191 E C -1.163 175.550 176.600 0.187 0.000 1.035 191 E CA -0.505 55.984 56.400 0.149 0.000 0.873 191 E CB 0.500 30.305 29.700 0.174 0.000 1.029 191 E HN 0.522 nan 8.360 nan 0.000 0.419 192 F N 2.290 122.320 119.950 0.132 0.000 2.450 192 F HA 0.147 4.663 4.527 -0.018 0.000 0.339 192 F C 1.374 177.248 175.800 0.123 0.000 1.146 192 F CA 0.377 58.449 58.000 0.119 0.000 1.267 192 F CB 0.870 39.856 39.000 -0.024 0.000 1.178 192 F HN 0.661 nan 8.300 nan 0.000 0.585 193 A N 0.788 123.809 122.820 0.335 0.000 2.016 193 A HA 0.115 4.424 4.320 -0.018 0.000 0.217 193 A C 0.846 178.517 177.584 0.145 0.000 1.162 193 A CA 1.392 53.545 52.037 0.192 0.000 0.662 193 A CB -0.667 18.419 19.000 0.144 0.000 0.812 193 A HN 0.737 nan 8.150 nan 0.000 0.450 194 T N -4.200 110.436 114.554 0.137 0.000 2.865 194 T HA 0.546 4.885 4.350 -0.018 0.000 0.294 194 T C -0.661 174.038 174.700 -0.002 0.000 1.119 194 T CA -0.792 61.342 62.100 0.055 0.000 1.007 194 T CB 0.840 69.717 68.868 0.016 0.000 1.225 194 T HN 0.206 nan 8.240 nan 0.000 0.515 195 L N 3.421 124.626 121.223 -0.031 0.000 2.462 195 L HA 0.410 4.740 4.340 -0.018 0.000 0.272 195 L C -2.067 174.680 176.870 -0.205 0.000 1.166 195 L CA -1.147 53.653 54.840 -0.067 0.000 0.880 195 L CB 0.062 42.098 42.059 -0.038 0.000 1.142 195 L HN 0.537 nan 8.230 nan 0.000 0.473 196 P HA 0.236 nan 4.420 nan 0.000 0.278 196 P C -1.435 175.691 177.300 -0.289 0.000 1.258 196 P CA -0.677 62.101 63.100 -0.537 0.000 0.811 196 P CB 1.033 32.111 31.700 -1.036 0.000 1.063 197 K N 0.319 120.561 120.400 -0.265 0.000 2.110 197 K HA 0.545 4.854 4.320 -0.018 0.000 0.263 197 K C -0.765 175.718 176.600 -0.195 0.000 0.975 197 K CA -0.895 55.280 56.287 -0.187 0.000 0.895 197 K CB 1.363 33.778 32.500 -0.142 0.000 1.060 197 K HN 0.182 nan 8.250 nan 0.000 0.448 198 V N 1.802 121.599 119.914 -0.194 0.000 2.577 198 V HA 0.426 4.535 4.120 -0.018 0.000 0.303 198 V C -0.659 175.326 176.094 -0.182 0.000 1.042 198 V CA -1.008 61.156 62.300 -0.226 0.000 0.872 198 V CB 1.604 33.146 31.823 -0.469 0.000 0.998 198 V HN 0.910 nan 8.190 nan 0.000 0.423 199 A N 4.986 127.748 122.820 -0.098 0.000 2.290 199 A HA 0.902 5.211 4.320 -0.018 0.000 0.310 199 A C -1.001 176.558 177.584 -0.041 0.000 1.202 199 A CA -0.397 51.600 52.037 -0.066 0.000 0.837 199 A CB 0.960 19.942 19.000 -0.029 0.000 1.139 199 A HN 0.940 nan 8.150 nan 0.000 0.509 200 L N 2.941 124.121 121.223 -0.072 0.000 2.504 200 L HA 0.545 4.874 4.340 -0.018 0.000 0.265 200 L C -1.143 175.651 176.870 -0.126 0.000 0.975 200 L CA -0.036 54.773 54.840 -0.051 0.000 0.864 200 L CB 1.298 43.290 42.059 -0.113 0.000 1.212 200 L HN 0.821 nan 8.230 nan 0.000 0.416 201 N N 3.571 122.218 118.700 -0.087 0.000 2.284 201 N HA 0.594 5.323 4.740 -0.018 0.000 0.289 201 N C -1.395 174.080 175.510 -0.057 0.000 1.179 201 N CA -0.609 52.355 53.050 -0.145 0.000 0.774 201 N CB 1.471 39.941 38.487 -0.029 0.000 1.548 201 N HN 0.294 nan 8.380 nan 0.000 0.473 202 F N 0.938 120.957 119.950 0.114 0.000 2.471 202 F HA 0.122 4.638 4.527 -0.018 0.000 0.353 202 F C 1.299 177.164 175.800 0.108 0.000 1.113 202 F CA 0.054 58.136 58.000 0.135 0.000 1.262 202 F CB 0.692 39.759 39.000 0.111 0.000 1.146 202 F HN 0.650 nan 8.300 nan 0.000 0.578 203 D N 0.211 120.806 120.400 0.326 0.000 2.500 203 D HA 0.037 4.666 4.640 -0.018 0.000 0.218 203 D C -0.116 176.277 176.300 0.155 0.000 1.140 203 D CA 0.097 54.215 54.000 0.196 0.000 0.830 203 D CB 0.370 41.254 40.800 0.140 0.000 1.055 203 D HN 0.573 nan 8.370 nan 0.000 0.512 204 Q N 0.310 120.223 119.800 0.188 0.000 2.281 204 Q HA 0.511 4.840 4.340 -0.018 0.000 0.263 204 Q C -1.912 174.142 176.000 0.090 0.000 0.989 204 Q CA -0.517 55.352 55.803 0.110 0.000 0.852 204 Q CB 1.947 30.739 28.738 0.090 0.000 1.337 204 Q HN 0.071 nan 8.270 nan 0.000 0.418 205 I N 2.803 123.374 120.570 0.002 0.000 2.466 205 I HA 0.369 4.528 4.170 -0.018 0.000 0.289 205 I C -1.071 175.020 176.117 -0.044 0.000 1.026 205 I CA -0.545 60.704 61.300 -0.086 0.000 1.078 205 I CB 1.980 39.852 38.000 -0.212 0.000 1.249 205 I HN 0.484 nan 8.210 nan 0.000 0.429 206 D N 6.953 127.343 120.400 -0.017 0.000 2.346 206 D HA 0.408 5.037 4.640 -0.018 0.000 0.255 206 D C -1.245 175.060 176.300 0.008 0.000 1.276 206 D CA -0.134 53.867 54.000 0.001 0.000 0.941 206 D CB 1.240 42.087 40.800 0.078 0.000 1.199 206 D HN 0.646 nan 8.370 nan 0.000 0.537 207 C N 0.515 119.788 119.300 -0.045 0.000 3.090 207 C HA 0.875 5.324 4.460 -0.018 0.000 0.305 207 C C -0.144 174.810 174.990 -0.060 0.000 1.292 207 C CA -0.612 58.376 59.018 -0.049 0.000 1.482 207 C CB 1.308 28.991 27.740 -0.095 0.000 1.897 207 C HN 0.387 nan 8.230 nan 0.000 0.469 208 T N 2.452 116.974 114.554 -0.054 0.000 2.824 208 T HA 0.556 4.896 4.350 -0.018 0.000 0.280 208 T C -0.266 174.389 174.700 -0.076 0.000 0.995 208 T CA 0.009 62.075 62.100 -0.056 0.000 1.009 208 T CB 1.146 69.991 68.868 -0.038 0.000 0.955 208 T HN 0.949 nan 8.240 nan 0.000 0.452 209 D N 1.336 121.692 120.400 -0.073 0.000 2.360 209 D HA 0.457 5.086 4.640 -0.018 0.000 0.242 209 D C -0.554 175.700 176.300 -0.075 0.000 1.184 209 D CA -0.846 53.105 54.000 -0.082 0.000 0.930 209 D CB 0.558 41.316 40.800 -0.070 0.000 1.161 209 D HN 0.625 nan 8.370 nan 0.000 0.447 210 A N 0.420 123.189 122.820 -0.084 0.000 2.357 210 A HA 0.555 4.864 4.320 -0.018 0.000 0.295 210 A C 0.105 177.655 177.584 -0.057 0.000 1.121 210 A CA -0.635 51.360 52.037 -0.070 0.000 0.742 210 A CB 0.367 19.315 19.000 -0.087 0.000 1.181 210 A HN 0.720 nan 8.150 nan 0.000 0.454 211 T N 2.439 116.970 114.554 -0.039 0.000 3.708 211 T HA -0.252 4.087 4.350 -0.018 0.000 0.375 211 T C 0.615 175.296 174.700 -0.032 0.000 0.763 211 T CA 1.689 63.772 62.100 -0.029 0.000 1.915 211 T CB -2.147 66.708 68.868 -0.021 0.000 1.783 211 T HN 1.382 nan 8.240 nan 0.000 0.734 212 N N -2.118 116.559 118.700 -0.037 0.000 2.863 212 N HA -0.193 4.536 4.740 -0.018 0.000 0.245 212 N C -0.014 175.468 175.510 -0.046 0.000 1.001 212 N CA 1.405 54.433 53.050 -0.037 0.000 0.901 212 N CB -0.457 38.015 38.487 -0.026 0.000 1.124 212 N HN 0.665 nan 8.380 nan 0.000 0.582 213 Q N 0.543 120.306 119.800 -0.062 0.000 2.241 213 Q HA 0.491 4.820 4.340 -0.018 0.000 0.254 213 Q C -0.887 175.042 176.000 -0.119 0.000 0.917 213 Q CA -0.039 55.716 55.803 -0.080 0.000 0.919 213 Q CB 1.311 29.997 28.738 -0.087 0.000 1.237 213 Q HN 0.143 nan 8.270 nan 0.000 0.434 214 T N 4.761 119.243 114.554 -0.120 0.000 2.795 214 T HA 0.584 4.923 4.350 -0.018 0.000 0.282 214 T C -0.655 173.908 174.700 -0.229 0.000 0.980 214 T CA -0.531 61.474 62.100 -0.158 0.000 1.012 214 T CB 0.452 69.251 68.868 -0.114 0.000 0.936 214 T HN 0.436 nan 8.240 nan 0.000 0.457 215 R N 3.522 123.797 120.500 -0.376 0.000 2.521 215 R HA 0.566 4.895 4.340 -0.018 0.000 0.295 215 R C -0.699 175.278 176.300 -0.538 0.000 1.183 215 R CA -0.515 55.143 56.100 -0.736 0.000 0.957 215 R CB 1.003 30.427 30.300 -1.461 0.000 1.171 215 R HN 0.677 nan 8.270 nan 0.000 0.494 216 I N -1.751 118.703 120.570 -0.193 0.000 2.894 216 I HA 0.934 5.093 4.170 -0.018 0.000 0.302 216 I C -0.559 175.663 176.117 0.176 0.000 1.188 216 I CA -1.070 60.208 61.300 -0.037 0.000 1.014 216 I CB 2.823 40.707 38.000 -0.194 0.000 1.242 216 I HN 0.526 nan 8.210 nan 0.000 0.430 217 G N 2.394 111.158 108.800 -0.059 0.000 2.698 217 G HA2 0.616 4.565 3.960 -0.018 0.000 0.293 217 G HA3 0.616 4.565 3.960 -0.018 0.000 0.293 217 G C -2.234 172.385 174.900 -0.469 0.000 1.437 217 G CA -0.782 44.056 45.100 -0.436 0.000 0.852 217 G HN 0.743 nan 8.290 nan 0.000 0.499 218 V N 0.003 119.763 119.914 -0.256 0.000 2.888 218 V HA 0.879 4.989 4.120 -0.018 0.000 0.309 218 V C -1.474 174.607 176.094 -0.020 0.000 1.114 218 V CA -0.563 61.642 62.300 -0.158 0.000 0.940 218 V CB 2.210 33.785 31.823 -0.414 0.000 1.021 218 V HN 1.106 nan 8.190 nan 0.000 0.426 219 Q N 6.572 126.394 119.800 0.036 0.000 2.352 219 Q HA 0.625 4.954 4.340 -0.018 0.000 0.270 219 Q C -3.039 172.943 176.000 -0.030 0.000 1.006 219 Q CA -1.291 54.520 55.803 0.014 0.000 0.880 219 Q CB 3.360 32.151 28.738 0.089 0.000 1.392 219 Q HN 0.518 nan 8.270 nan 0.000 0.401 220 P HA 0.384 nan 4.420 nan 0.000 0.275 220 P C -1.310 175.980 177.300 -0.016 0.000 1.228 220 P CA -0.402 62.670 63.100 -0.046 0.000 0.786 220 P CB 0.824 32.299 31.700 -0.376 0.000 0.927 221 R N 2.074 122.606 120.500 0.052 0.000 2.673 221 R HA 0.330 4.659 4.340 -0.018 0.000 0.281 221 R C -0.631 175.689 176.300 0.034 0.000 0.991 221 R CA -0.525 55.581 56.100 0.010 0.000 0.896 221 R CB 0.816 31.110 30.300 -0.010 0.000 1.201 221 R HN 0.447 nan 8.270 nan 0.000 0.457 222 N N 2.428 121.132 118.700 0.007 0.000 2.756 222 N HA -0.193 4.536 4.740 -0.018 0.000 0.248 222 N C -0.607 174.926 175.510 0.037 0.000 1.062 222 N CA 0.892 53.948 53.050 0.009 0.000 0.696 222 N CB -1.373 37.111 38.487 -0.005 0.000 0.946 222 N HN 0.558 nan 8.380 nan 0.000 0.548 223 I N 0.779 121.375 120.570 0.042 0.000 2.618 223 I HA 0.018 4.177 4.170 -0.018 0.000 0.284 223 I C 1.506 177.668 176.117 0.075 0.000 1.146 223 I CA 0.530 61.877 61.300 0.078 0.000 1.425 223 I CB 0.565 38.575 38.000 0.016 0.000 1.383 223 I HN 0.286 nan 8.210 nan 0.000 0.562 224 T N -0.161 114.466 114.554 0.122 0.000 2.831 224 T HA 0.247 4.587 4.350 -0.018 0.000 0.287 224 T C 1.019 175.875 174.700 0.260 0.000 1.070 224 T CA -0.059 62.118 62.100 0.127 0.000 1.010 224 T CB 1.426 70.342 68.868 0.079 0.000 1.264 224 T HN 0.641 nan 8.240 nan 0.000 0.532 225 T N -1.460 113.236 114.554 0.238 0.000 2.977 225 T HA 0.039 4.378 4.350 -0.018 0.000 0.271 225 T C 1.341 176.342 174.700 0.502 0.000 1.105 225 T CA 0.794 63.113 62.100 0.365 0.000 1.116 225 T CB -0.413 68.608 68.868 0.255 0.000 0.878 225 T HN 0.678 nan 8.240 nan 0.000 0.509 226 K N 0.462 121.050 120.400 0.313 0.000 2.352 226 K HA 0.473 4.782 4.320 -0.018 0.000 0.194 226 K C 1.098 177.645 176.600 -0.088 0.000 1.038 226 K CA 0.252 56.660 56.287 0.201 0.000 1.023 226 K CB 0.754 33.294 32.500 0.068 0.000 0.840 226 K HN 0.519 nan 8.250 nan 0.000 0.519 227 G N 0.835 109.422 108.800 -0.355 0.000 2.344 227 G HA2 0.323 4.272 3.960 -0.018 0.000 0.282 227 G HA3 0.323 4.272 3.960 -0.018 0.000 0.282 227 G C -1.924 172.716 174.900 -0.434 0.000 1.281 227 G CA -0.884 43.600 45.100 -1.026 0.000 0.877 227 G HN 0.108 nan 8.290 nan 0.000 0.494 228 F N -1.544 118.073 119.950 -0.555 0.000 2.741 228 F HA 0.717 5.233 4.527 -0.018 0.000 0.311 228 F C -1.834 173.810 175.800 -0.260 0.000 1.149 228 F CA -1.426 56.383 58.000 -0.318 0.000 0.930 228 F CB 1.182 40.022 39.000 -0.267 0.000 1.312 228 F HN 0.343 nan 8.300 nan 0.000 0.450 229 D N 1.723 122.085 120.400 -0.065 0.000 2.280 229 D HA 0.208 4.837 4.640 -0.018 0.000 0.243 229 D C -0.828 175.488 176.300 0.028 0.000 1.129 229 D CA 0.031 53.955 54.000 -0.126 0.000 0.848 229 D CB 1.688 42.456 40.800 -0.052 0.000 1.107 229 D HN 0.845 nan 8.370 nan 0.000 0.471 230 C N 4.212 123.431 119.300 -0.134 0.000 2.349 230 C HA 0.328 4.777 4.460 -0.018 0.000 0.348 230 C C -0.073 174.823 174.990 -0.157 0.000 1.223 230 C CA -0.429 58.549 59.018 -0.066 0.000 1.746 230 C CB -1.157 26.485 27.740 -0.163 0.000 2.360 230 C HN 0.300 nan 8.230 nan 0.000 0.533 231 V N 8.297 128.144 119.914 -0.112 0.000 2.318 231 V HA 0.366 4.475 4.120 -0.018 0.000 0.271 231 V C -0.132 176.000 176.094 0.063 0.000 1.030 231 V CA -0.148 62.160 62.300 0.014 0.000 0.844 231 V CB 0.135 31.994 31.823 0.061 0.000 1.015 231 V HN 0.724 nan 8.190 nan 0.000 0.460 232 F N 5.589 125.672 119.950 0.223 0.000 2.385 232 F HA 0.701 5.217 4.527 -0.018 0.000 0.336 232 F C 0.121 176.107 175.800 0.309 0.000 1.100 232 F CA -0.372 57.758 58.000 0.218 0.000 1.116 232 F CB 1.037 40.117 39.000 0.134 0.000 1.166 232 F HN 0.600 nan 8.300 nan 0.000 0.511 233 Y N -0.829 119.697 120.300 0.377 0.000 2.609 233 Y HA 0.742 5.281 4.550 -0.018 0.000 0.336 233 Y C -0.776 175.340 175.900 0.360 0.000 1.129 233 Y CA -1.131 57.151 58.100 0.304 0.000 1.040 233 Y CB 1.667 40.274 38.460 0.244 0.000 1.310 233 Y HN 0.594 nan 8.280 nan 0.000 0.460 234 T N 0.357 115.201 114.554 0.484 0.000 2.696 234 T HA 0.752 5.091 4.350 -0.018 0.000 0.291 234 T C -2.141 172.916 174.700 0.596 0.000 1.095 234 T CA -0.387 61.949 62.100 0.395 0.000 1.026 234 T CB 1.181 70.094 68.868 0.074 0.000 1.390 234 T HN 1.081 nan 8.240 nan 0.000 0.513 235 W N 0.768 122.145 121.300 0.129 0.000 2.923 235 W HA 0.691 5.340 4.660 -0.018 0.000 0.373 235 W C -0.314 176.245 176.519 0.068 0.000 1.205 235 W CA -0.418 56.989 57.345 0.104 0.000 1.180 235 W CB -0.071 29.461 29.460 0.120 0.000 1.477 235 W HN 0.929 nan 8.180 nan 0.000 0.581 236 N N -0.372 118.461 118.700 0.222 0.000 1.870 236 N HA -0.263 4.466 4.740 -0.018 0.000 0.135 236 N C 0.665 176.180 175.510 0.009 0.000 0.856 236 N CA 1.663 54.749 53.050 0.060 0.000 0.877 236 N CB -0.845 37.605 38.487 -0.062 0.000 0.915 236 N HN 0.807 nan 8.380 nan 0.000 0.658 237 E N 0.895 121.075 120.200 -0.032 0.000 2.465 237 E HA 0.118 4.457 4.350 -0.018 0.000 0.191 237 E C -0.325 176.245 176.600 -0.051 0.000 1.053 237 E CA 0.051 56.435 56.400 -0.026 0.000 0.869 237 E CB -0.602 29.085 29.700 -0.021 0.000 0.977 237 E HN 0.317 nan 8.360 nan 0.000 0.483 238 N N 2.013 120.653 118.700 -0.099 0.000 2.492 238 N HA 0.001 4.730 4.740 -0.018 0.000 0.260 238 N C -0.153 175.319 175.510 -0.063 0.000 1.215 238 N CA 0.452 53.434 53.050 -0.114 0.000 0.923 238 N CB 0.599 38.959 38.487 -0.211 0.000 1.092 238 N HN -0.227 nan 8.380 nan 0.000 0.448 239 K N 1.417 121.787 120.400 -0.050 0.000 2.274 239 K HA 0.444 4.753 4.320 -0.018 0.000 0.262 239 K C -1.152 175.437 176.600 -0.019 0.000 0.961 239 K CA -0.650 55.624 56.287 -0.021 0.000 0.833 239 K CB 1.768 34.264 32.500 -0.006 0.000 1.102 239 K HN 0.183 nan 8.250 nan 0.000 0.436 240 V N 4.440 124.348 119.914 -0.010 0.000 2.376 240 V HA 0.121 4.230 4.120 -0.018 0.000 0.287 240 V C 0.873 176.977 176.094 0.018 0.000 1.015 240 V CA -0.747 61.549 62.300 -0.006 0.000 0.834 240 V CB 0.866 32.670 31.823 -0.030 0.000 1.001 240 V HN 0.783 nan 8.190 nan 0.000 0.428 241 Y N 4.574 124.829 120.300 -0.075 0.000 2.163 241 Y HA -0.020 4.519 4.550 -0.018 0.000 0.288 241 Y C 1.277 177.111 175.900 -0.110 0.000 1.136 241 Y CA 1.611 59.669 58.100 -0.071 0.000 1.147 241 Y CB 0.552 38.984 38.460 -0.047 0.000 0.987 241 Y HN 0.738 nan 8.280 nan 0.000 0.509 242 S N -1.105 114.640 115.700 0.075 0.000 2.567 242 S HA 0.607 5.067 4.470 -0.018 0.000 0.270 242 S C -1.634 172.923 174.600 -0.072 0.000 1.152 242 S CA -1.055 57.077 58.200 -0.114 0.000 0.835 242 S CB 1.583 64.791 63.200 0.014 0.000 1.115 242 S HN 0.124 nan 8.310 nan 0.000 0.459 243 L N 0.870 121.947 121.223 -0.243 0.000 2.445 243 L HA 0.717 5.046 4.340 -0.018 0.000 0.262 243 L C -0.353 176.474 176.870 -0.071 0.000 0.974 243 L CA -0.687 54.093 54.840 -0.100 0.000 0.822 243 L CB 2.498 44.547 42.059 -0.017 0.000 1.339 243 L HN 0.834 nan 8.230 nan 0.000 0.409 244 R N 1.355 122.044 120.500 0.316 0.000 2.744 244 R HA 0.924 5.253 4.340 -0.018 0.000 0.279 244 R C -1.579 175.039 176.300 0.530 0.000 0.977 244 R CA -0.460 55.907 56.100 0.445 0.000 0.906 244 R CB 2.422 32.916 30.300 0.324 0.000 1.197 244 R HN 0.779 nan 8.270 nan 0.000 0.463 245 A N 2.468 125.596 122.820 0.512 0.000 2.572 245 A HA 0.514 4.823 4.320 -0.018 0.000 0.295 245 A C -1.755 175.992 177.584 0.271 0.000 1.072 245 A CA -0.869 51.381 52.037 0.356 0.000 0.691 245 A CB 1.754 20.913 19.000 0.265 0.000 1.291 245 A HN 0.672 nan 8.150 nan 0.000 0.404 246 D N 0.365 120.877 120.400 0.187 0.000 2.228 246 D HA 0.583 5.212 4.640 -0.018 0.000 0.247 246 D C -0.977 175.431 176.300 0.181 0.000 0.995 246 D CA 0.394 54.478 54.000 0.141 0.000 0.903 246 D CB 1.562 42.399 40.800 0.062 0.000 1.205 246 D HN 0.547 nan 8.370 nan 0.000 0.459 247 Y N -1.237 119.144 120.300 0.135 0.000 2.562 247 Y HA 0.759 5.298 4.550 -0.018 0.000 0.343 247 Y C -1.219 174.738 175.900 0.095 0.000 1.025 247 Y CA -1.245 56.925 58.100 0.117 0.000 1.082 247 Y CB 1.044 39.644 38.460 0.233 0.000 1.264 247 Y HN 0.086 nan 8.280 nan 0.000 0.478 248 I N 2.855 123.567 120.570 0.237 0.000 2.468 248 I HA 0.683 4.842 4.170 -0.018 0.000 0.285 248 I C -0.738 175.485 176.117 0.177 0.000 1.039 248 I CA -0.845 60.542 61.300 0.145 0.000 1.074 248 I CB 1.875 39.902 38.000 0.046 0.000 1.228 248 I HN 0.871 nan 8.210 nan 0.000 0.436 249 A N 4.021 126.972 122.820 0.217 0.000 2.318 249 A HA 0.932 5.241 4.320 -0.018 0.000 0.317 249 A C -0.426 177.103 177.584 -0.092 0.000 1.159 249 A CA -0.438 51.613 52.037 0.024 0.000 0.799 249 A CB 0.961 19.971 19.000 0.017 0.000 1.194 249 A HN 0.575 nan 8.150 nan 0.000 0.479 250 T N 1.514 115.909 114.554 -0.264 0.000 2.881 250 T HA 0.679 5.018 4.350 -0.018 0.000 0.290 250 T C -0.304 174.148 174.700 -0.413 0.000 1.000 250 T CA -0.029 61.928 62.100 -0.237 0.000 0.978 250 T CB 1.619 70.429 68.868 -0.096 0.000 0.997 250 T HN 1.218 nan 8.240 nan 0.000 0.443 251 A N 2.694 125.260 122.820 -0.424 0.000 2.340 251 A HA 0.886 5.195 4.320 -0.018 0.000 0.331 251 A C -1.075 176.447 177.584 -0.103 0.000 1.140 251 A CA -0.674 51.160 52.037 -0.338 0.000 0.801 251 A CB 1.042 19.794 19.000 -0.414 0.000 1.234 251 A HN 0.693 nan 8.150 nan 0.000 0.469 252 L N 1.521 122.696 121.223 -0.080 0.000 2.331 252 L HA 0.621 4.950 4.340 -0.018 0.000 0.275 252 L C 0.260 177.125 176.870 -0.008 0.000 1.022 252 L CA 0.342 55.163 54.840 -0.033 0.000 0.812 252 L CB 0.735 42.769 42.059 -0.043 0.000 1.257 252 L HN 0.942 nan 8.230 nan 0.000 0.435 253 E N 0.000 120.204 120.200 0.006 0.000 2.725 253 E HA 0.000 4.339 4.350 -0.018 0.000 0.291 253 E CA 0.000 56.407 56.400 0.012 0.000 0.976 253 E CB 0.000 29.701 29.700 0.002 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440