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 1tmg_1_E DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLKVAGGASM DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALNNSIG VLGVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPGK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIQSTLP GNKYGAYNGT SMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTKLGDS FYYGKGLINV QAAAQHHHHH H 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.550 177.584 -0.057 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 1 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 2 Q N 0.967 120.735 119.800 -0.052 0.000 2.340 2 Q HA 0.641 4.981 4.340 0.000 0.000 0.249 2 Q C -0.496 175.467 176.000 -0.062 0.000 0.957 2 Q CA -0.046 55.717 55.803 -0.067 0.000 0.882 2 Q CB 0.745 29.454 28.738 -0.048 0.000 1.235 2 Q HN 0.719 nan 8.270 nan 0.000 0.439 3 S N 1.873 117.524 115.700 -0.082 0.000 2.503 3 S HA 0.458 4.928 4.470 0.000 0.000 0.301 3 S C -1.104 173.474 174.600 -0.037 0.000 1.087 3 S CA -0.759 57.407 58.200 -0.056 0.000 1.042 3 S CB 1.804 64.959 63.200 -0.075 0.000 1.043 3 S HN 0.504 nan 8.310 nan 0.000 0.489 4 V N 4.655 124.566 119.914 -0.005 0.000 2.333 4 V HA 0.309 4.429 4.120 0.000 0.000 0.274 4 V C -2.233 173.876 176.094 0.025 0.000 1.028 4 V CA -1.890 60.417 62.300 0.012 0.000 0.851 4 V CB 0.534 32.377 31.823 0.032 0.000 1.000 4 V HN 0.660 nan 8.190 nan 0.000 0.456 5 P HA 0.016 nan 4.420 nan 0.000 0.267 5 P C 0.547 177.861 177.300 0.023 0.000 1.200 5 P CA -0.075 63.037 63.100 0.020 0.000 0.772 5 P CB 0.286 31.965 31.700 -0.035 0.000 0.855 6 Y N 1.268 121.604 120.300 0.060 0.000 2.256 6 Y HA -0.130 4.420 4.550 0.000 0.000 0.288 6 Y C 2.098 178.036 175.900 0.062 0.000 1.155 6 Y CA 1.706 59.836 58.100 0.050 0.000 1.203 6 Y CB -1.582 36.902 38.460 0.041 0.000 0.980 6 Y HN 0.366 nan 8.280 nan 0.000 0.530 7 G N 0.754 109.086 108.800 -0.780 0.000 2.422 7 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 7 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 7 G C 1.597 176.464 174.900 -0.056 0.000 1.140 7 G CA 1.302 46.087 45.100 -0.525 0.000 0.775 7 G HN 0.411 nan 8.290 nan 0.000 0.545 8 V N 1.080 121.009 119.914 0.025 0.000 2.358 8 V HA -0.165 3.956 4.120 0.000 0.000 0.246 8 V C 3.078 179.180 176.094 0.014 0.000 1.047 8 V CA 2.176 64.509 62.300 0.055 0.000 1.035 8 V CB -0.419 31.421 31.823 0.028 0.000 0.658 8 V HN 0.354 nan 8.190 nan 0.000 0.452 9 S N -0.751 114.960 115.700 0.018 0.000 2.383 9 S HA -0.268 4.202 4.470 0.000 0.000 0.227 9 S C 1.981 176.595 174.600 0.023 0.000 1.026 9 S CA 1.656 59.868 58.200 0.020 0.000 0.981 9 S CB -0.292 62.939 63.200 0.053 0.000 0.818 9 S HN 0.689 nan 8.310 nan 0.000 0.472 10 Q N 1.010 120.836 119.800 0.043 0.000 2.167 10 Q HA -0.059 4.281 4.340 0.000 0.000 0.202 10 Q C 1.916 177.921 176.000 0.008 0.000 0.970 10 Q CA 1.306 57.140 55.803 0.052 0.000 0.855 10 Q CB -0.256 28.543 28.738 0.102 0.000 0.911 10 Q HN 0.795 nan 8.270 nan 0.000 0.438 11 I N -2.833 117.733 120.570 -0.008 0.000 3.564 11 I HA 0.109 4.279 4.170 0.000 0.000 0.294 11 I C -0.224 175.878 176.117 -0.026 0.000 1.289 11 I CA 0.223 61.517 61.300 -0.009 0.000 1.325 11 I CB 0.062 38.071 38.000 0.016 0.000 1.039 11 I HN 0.049 nan 8.210 nan 0.000 0.474 12 K N 0.250 120.627 120.400 -0.039 0.000 3.291 12 K HA -0.217 4.103 4.320 0.000 0.000 0.290 12 K C 1.249 177.782 176.600 -0.112 0.000 1.235 12 K CA 0.444 56.691 56.287 -0.067 0.000 0.848 12 K CB -1.957 30.501 32.500 -0.069 0.000 1.295 12 K HN 0.614 nan 8.250 nan 0.000 0.497 13 A N 0.547 123.281 122.820 -0.143 0.000 1.940 13 A HA -0.111 4.209 4.320 0.000 0.000 0.219 13 A C -0.579 176.643 177.584 -0.603 0.000 1.176 13 A CA 1.544 53.399 52.037 -0.304 0.000 0.631 13 A CB -0.734 18.115 19.000 -0.251 0.000 0.814 13 A HN 0.289 nan 8.150 nan 0.000 0.446 14 P HA -0.113 nan 4.420 nan 0.000 0.219 14 P C 1.635 178.839 177.300 -0.160 0.000 1.146 14 P CA 1.637 64.556 63.100 -0.302 0.000 0.808 14 P CB -0.059 31.587 31.700 -0.090 0.000 0.779 15 A N -0.564 122.180 122.820 -0.125 0.000 1.933 15 A HA -0.162 4.158 4.320 0.000 0.000 0.218 15 A C 2.094 179.662 177.584 -0.026 0.000 1.175 15 A CA 1.306 53.310 52.037 -0.056 0.000 0.628 15 A CB -1.476 17.494 19.000 -0.050 0.000 0.814 15 A HN 0.081 nan 8.150 nan 0.000 0.444 16 L N -0.782 120.408 121.223 -0.055 0.000 2.072 16 L HA -0.144 4.196 4.340 0.000 0.000 0.205 16 L C 2.344 179.303 176.870 0.148 0.000 1.079 16 L CA 2.057 56.931 54.840 0.057 0.000 0.752 16 L CB -1.742 40.351 42.059 0.057 0.000 0.906 16 L HN 0.607 nan 8.230 nan 0.000 0.436 17 H N -0.648 118.438 119.070 0.027 0.000 2.352 17 H HA -0.145 4.412 4.556 0.000 0.000 0.299 17 H C 2.405 177.714 175.328 -0.030 0.000 1.097 17 H CA 1.403 57.449 56.048 -0.004 0.000 1.311 17 H CB 0.178 29.934 29.762 -0.010 0.000 1.377 17 H HN 0.412 nan 8.280 nan 0.000 0.504 18 S N 0.814 116.576 115.700 0.103 0.000 2.423 18 S HA -0.159 4.311 4.470 0.000 0.000 0.231 18 S C 1.839 176.441 174.600 0.002 0.000 1.014 18 S CA 0.855 59.076 58.200 0.035 0.000 0.965 18 S CB -0.080 63.134 63.200 0.023 0.000 0.785 18 S HN 0.470 nan 8.310 nan 0.000 0.495 19 Q N 0.691 120.504 119.800 0.022 0.000 2.436 19 Q HA 0.235 4.575 4.340 0.000 0.000 0.209 19 Q C 1.341 177.219 176.000 -0.202 0.000 0.965 19 Q CA 0.510 56.315 55.803 0.003 0.000 0.910 19 Q CB -0.131 28.701 28.738 0.156 0.000 0.980 19 Q HN 0.840 nan 8.270 nan 0.000 0.491 20 G N -0.460 108.196 108.800 -0.240 0.000 2.154 20 G HA2 -0.214 3.746 3.960 0.000 0.000 0.186 20 G HA3 -0.214 3.746 3.960 0.000 0.000 0.186 20 G C -0.720 173.821 174.900 -0.599 0.000 1.000 20 G CA -0.594 44.247 45.100 -0.433 0.000 0.664 20 G HN 0.208 nan 8.290 nan 0.000 0.513 21 Y N 0.732 121.031 120.300 -0.001 0.000 2.341 21 Y HA 0.588 5.138 4.550 0.000 0.000 0.338 21 Y C 1.117 177.052 175.900 0.058 0.000 0.965 21 Y CA -0.180 57.916 58.100 -0.007 0.000 1.108 21 Y CB 2.323 40.754 38.460 -0.047 0.000 1.180 21 Y HN 0.274 nan 8.280 nan 0.000 0.458 22 T N -2.080 112.565 114.554 0.151 0.000 3.262 22 T HA 0.398 4.748 4.350 0.000 0.000 0.300 22 T C 1.062 175.797 174.700 0.059 0.000 0.959 22 T CA 0.047 62.185 62.100 0.063 0.000 0.936 22 T CB 0.037 68.852 68.868 -0.089 0.000 1.169 22 T HN 1.082 nan 8.240 nan 0.000 0.532 23 G N 1.321 110.175 108.800 0.090 0.000 2.141 23 G HA2 -0.252 3.708 3.960 0.000 0.000 0.231 23 G HA3 -0.252 3.708 3.960 0.000 0.000 0.231 23 G C 0.167 175.097 174.900 0.050 0.000 0.984 23 G CA 0.026 45.164 45.100 0.064 0.000 0.660 23 G HN 0.860 nan 8.290 nan 0.000 0.525 24 S N 0.686 116.415 115.700 0.048 0.000 2.552 24 S HA 0.369 4.839 4.470 0.000 0.000 0.289 24 S C 1.528 176.153 174.600 0.042 0.000 1.304 24 S CA 0.951 59.171 58.200 0.034 0.000 1.063 24 S CB 0.072 63.287 63.200 0.025 0.000 0.848 24 S HN 0.800 nan 8.310 nan 0.000 0.499 25 N N 0.662 119.388 118.700 0.043 0.000 2.863 25 N HA -0.154 4.586 4.740 0.000 0.000 0.245 25 N C -0.587 174.962 175.510 0.065 0.000 1.001 25 N CA 0.943 54.024 53.050 0.052 0.000 0.901 25 N CB -1.613 36.897 38.487 0.039 0.000 1.124 25 N HN 0.351 nan 8.380 nan 0.000 0.582 26 V N 1.529 121.485 119.914 0.070 0.000 2.465 26 V HA 0.194 4.314 4.120 0.000 0.000 0.279 26 V C 0.768 176.935 176.094 0.122 0.000 1.045 26 V CA -0.326 62.020 62.300 0.078 0.000 0.938 26 V CB 1.736 33.599 31.823 0.066 0.000 0.986 26 V HN -0.017 nan 8.190 nan 0.000 0.467 27 K N 3.906 124.383 120.400 0.129 0.000 2.253 27 K HA 0.607 4.927 4.320 0.000 0.000 0.277 27 K C -1.141 175.565 176.600 0.177 0.000 1.053 27 K CA -0.439 55.975 56.287 0.212 0.000 0.892 27 K CB 1.767 34.308 32.500 0.068 0.000 1.102 27 K HN 0.459 nan 8.250 nan 0.000 0.469 28 V N 2.452 122.530 119.914 0.273 0.000 2.409 28 V HA 0.377 4.497 4.120 0.000 0.000 0.291 28 V C -0.253 176.012 176.094 0.285 0.000 1.020 28 V CA -1.032 61.391 62.300 0.206 0.000 0.848 28 V CB 1.503 33.413 31.823 0.145 0.000 0.990 28 V HN 0.849 nan 8.190 nan 0.000 0.430 29 A N 4.858 127.811 122.820 0.222 0.000 2.276 29 A HA 0.678 4.999 4.320 0.000 0.000 0.300 29 A C -0.315 177.367 177.584 0.164 0.000 1.235 29 A CA -0.365 51.819 52.037 0.245 0.000 0.867 29 A CB 0.719 19.863 19.000 0.239 0.000 1.137 29 A HN 0.687 nan 8.150 nan 0.000 0.527 30 V N 5.390 125.390 119.914 0.143 0.000 2.353 30 V HA 0.163 4.283 4.120 0.000 0.000 0.264 30 V C 0.076 176.218 176.094 0.080 0.000 1.049 30 V CA 0.095 62.451 62.300 0.095 0.000 0.896 30 V CB 0.353 32.217 31.823 0.070 0.000 1.025 30 V HN 0.717 nan 8.190 nan 0.000 0.475 31 I N 5.555 126.175 120.570 0.083 0.000 2.291 31 I HA 0.433 4.604 4.170 0.000 0.000 0.290 31 I C 0.184 176.345 176.117 0.074 0.000 1.050 31 I CA 0.476 61.816 61.300 0.067 0.000 1.245 31 I CB 0.495 38.542 38.000 0.079 0.000 1.405 31 I HN 0.674 nan 8.210 nan 0.000 0.478 32 D N 2.562 122.999 120.400 0.062 0.000 3.734 32 D HA 0.050 4.690 4.640 0.000 0.000 0.350 32 D C 0.342 176.683 176.300 0.069 0.000 1.511 32 D CA -0.124 53.935 54.000 0.099 0.000 0.956 32 D CB 1.151 42.040 40.800 0.148 0.000 1.470 32 D HN 0.289 nan 8.370 nan 0.000 0.598 33 S N 0.071 115.830 115.700 0.099 0.000 2.710 33 S HA 0.498 4.968 4.470 0.000 0.000 0.224 33 S C 0.882 175.494 174.600 0.021 0.000 0.948 33 S CA 0.988 59.224 58.200 0.059 0.000 0.949 33 S CB -0.286 62.966 63.200 0.086 0.000 0.778 33 S HN 0.975 nan 8.310 nan 0.000 0.498 34 G N 0.469 109.268 108.800 -0.002 0.000 2.603 34 G HA2 0.023 3.984 3.960 0.000 0.000 0.686 34 G HA3 0.023 3.984 3.960 0.000 0.000 0.686 34 G C -1.144 173.765 174.900 0.016 0.000 1.286 34 G CA -0.607 44.474 45.100 -0.032 0.000 0.871 34 G HN 0.573 nan 8.290 nan 0.000 0.568 35 I N 0.092 120.684 120.570 0.036 0.000 2.569 35 I HA 0.285 4.456 4.170 0.000 0.000 0.290 35 I C -0.955 175.216 176.117 0.090 0.000 1.088 35 I CA -0.816 60.519 61.300 0.058 0.000 1.047 35 I CB 2.200 40.239 38.000 0.065 0.000 1.237 35 I HN 0.552 nan 8.210 nan 0.000 0.421 36 D N 3.820 124.257 120.400 0.061 0.000 2.367 36 D HA 0.036 4.676 4.640 0.000 0.000 0.255 36 D C 1.290 177.631 176.300 0.068 0.000 1.300 36 D CA 0.148 54.191 54.000 0.071 0.000 0.959 36 D CB 0.913 41.749 40.800 0.061 0.000 1.064 36 D HN 0.579 nan 8.370 nan 0.000 0.509 37 S N 1.546 117.289 115.700 0.072 0.000 2.474 37 S HA -0.110 4.360 4.470 0.000 0.000 0.235 37 S C 1.690 176.276 174.600 -0.023 0.000 0.997 37 S CA 0.332 58.528 58.200 -0.008 0.000 0.949 37 S CB 0.031 63.154 63.200 -0.128 0.000 0.766 37 S HN 0.247 nan 8.310 nan 0.000 0.517 38 S N 0.678 116.378 115.700 -0.000 0.000 2.561 38 S HA 0.055 4.525 4.470 0.000 0.000 0.225 38 S C 0.622 175.213 174.600 -0.016 0.000 0.977 38 S CA -0.158 58.030 58.200 -0.021 0.000 0.926 38 S CB -0.498 62.684 63.200 -0.030 0.000 0.769 38 S HN 0.679 nan 8.310 nan 0.000 0.533 39 H N 3.316 122.344 119.070 -0.070 0.000 2.929 39 H HA 0.070 4.626 4.556 0.000 0.000 0.317 39 H C -1.725 173.563 175.328 -0.067 0.000 1.031 39 H CA -1.286 54.709 56.048 -0.088 0.000 1.466 39 H CB 1.264 30.954 29.762 -0.119 0.000 1.482 39 H HN 0.073 nan 8.280 nan 0.000 0.561 40 P HA -0.085 nan 4.420 nan 0.000 0.226 40 P C 0.588 177.989 177.300 0.169 0.000 1.153 40 P CA 0.807 63.948 63.100 0.069 0.000 0.777 40 P CB 0.497 32.197 31.700 0.001 0.000 0.794 41 D N -0.649 119.985 120.400 0.391 0.000 2.342 41 D HA 0.203 4.843 4.640 0.000 0.000 0.221 41 D C 0.127 176.438 176.300 0.019 0.000 1.101 41 D CA 0.101 54.216 54.000 0.193 0.000 0.837 41 D CB -0.179 40.785 40.800 0.273 0.000 0.938 41 D HN 0.126 nan 8.370 nan 0.000 0.508 42 L N 0.255 121.490 121.223 0.020 0.000 2.388 42 L HA 0.473 4.814 4.340 0.000 0.000 0.264 42 L C -0.367 176.479 176.870 -0.040 0.000 0.998 42 L CA -0.998 53.811 54.840 -0.051 0.000 0.817 42 L CB 2.642 44.649 42.059 -0.087 0.000 1.338 42 L HN -0.330 nan 8.230 nan 0.000 0.414 43 K N 2.012 122.373 120.400 -0.065 0.000 2.502 43 K HA 0.593 4.913 4.320 0.000 0.000 0.254 43 K C -1.630 174.900 176.600 -0.117 0.000 0.947 43 K CA -0.496 55.740 56.287 -0.086 0.000 0.834 43 K CB 1.920 34.372 32.500 -0.080 0.000 1.112 43 K HN 0.356 nan 8.250 nan 0.000 0.427 44 V N 3.959 123.784 119.914 -0.148 0.000 2.394 44 V HA 0.283 4.403 4.120 0.000 0.000 0.282 44 V C 0.869 176.802 176.094 -0.268 0.000 1.031 44 V CA -0.229 61.964 62.300 -0.179 0.000 0.881 44 V CB 1.163 32.913 31.823 -0.122 0.000 0.982 44 V HN 1.001 nan 8.190 nan 0.000 0.451 45 A N 3.664 126.256 122.820 -0.380 0.000 2.081 45 A HA 0.659 4.979 4.320 0.000 0.000 0.214 45 A C 1.065 178.452 177.584 -0.329 0.000 1.158 45 A CA 1.008 52.794 52.037 -0.419 0.000 0.724 45 A CB -0.009 18.623 19.000 -0.615 0.000 0.826 45 A HN 1.284 nan 8.150 nan 0.000 0.463 46 G N -3.696 104.945 108.800 -0.265 0.000 2.325 46 G HA2 0.594 4.554 3.960 0.000 0.000 0.295 46 G HA3 0.594 4.554 3.960 0.000 0.000 0.295 46 G C -0.310 174.905 174.900 0.524 0.000 1.274 46 G CA 0.081 45.341 45.100 0.268 0.000 0.857 46 G HN 1.661 nan 8.290 nan 0.000 0.499 47 G N -1.999 107.107 108.800 0.509 0.000 2.356 47 G HA2 0.746 4.706 3.960 0.000 0.000 0.288 47 G HA3 0.746 4.706 3.960 0.000 0.000 0.288 47 G C -0.917 173.680 174.900 -0.504 0.000 1.302 47 G CA 1.015 46.054 45.100 -0.103 0.000 0.887 47 G HN 2.537 nan 8.290 nan 0.000 0.521 48 A N -1.211 121.091 122.820 -0.863 0.000 2.605 48 A HA 0.924 5.244 4.320 0.000 0.000 0.294 48 A C -0.539 176.672 177.584 -0.622 0.000 1.062 48 A CA 0.551 52.136 52.037 -0.753 0.000 0.682 48 A CB 1.298 19.634 19.000 -1.107 0.000 1.278 48 A HN 2.163 nan 8.150 nan 0.000 0.410 49 S N 0.996 116.429 115.700 -0.445 0.000 2.451 49 S HA 0.581 5.051 4.470 0.000 0.000 0.301 49 S C 0.360 174.781 174.600 -0.298 0.000 1.116 49 S CA -0.599 57.388 58.200 -0.356 0.000 1.093 49 S CB 0.447 63.454 63.200 -0.321 0.000 1.017 49 S HN 0.538 nan 8.310 nan 0.000 0.482 50 M N 4.064 123.499 119.600 -0.274 0.000 2.356 50 M HA 0.269 4.749 4.480 0.000 0.000 0.262 50 M C -0.356 175.619 176.300 -0.543 0.000 1.097 50 M CA 0.155 55.296 55.300 -0.265 0.000 0.991 50 M CB -0.146 32.393 32.600 -0.101 0.000 1.450 50 M HN 0.315 nan 8.290 nan 0.000 0.495 51 V N 2.784 122.353 119.914 -0.576 0.000 2.348 51 V HA 0.159 4.279 4.120 0.000 0.000 0.270 51 V C -1.428 174.254 176.094 -0.687 0.000 1.037 51 V CA -0.923 60.822 62.300 -0.926 0.000 0.872 51 V CB 1.037 32.518 31.823 -0.570 0.000 1.002 51 V HN 0.127 nan 8.190 nan 0.000 0.464 52 P HA -0.169 nan 4.420 nan 0.000 0.216 52 P C 1.542 178.693 177.300 -0.248 0.000 1.153 52 P CA 1.723 64.597 63.100 -0.376 0.000 0.858 52 P CB 0.193 31.738 31.700 -0.258 0.000 0.789 53 S N -2.373 113.184 115.700 -0.238 0.000 2.556 53 S HA 0.105 4.575 4.470 0.000 0.000 0.216 53 S C 0.505 175.026 174.600 -0.131 0.000 0.970 53 S CA -0.122 57.997 58.200 -0.135 0.000 0.912 53 S CB -0.503 62.654 63.200 -0.072 0.000 0.790 53 S HN 0.108 nan 8.310 nan 0.000 0.504 54 E N 1.703 121.793 120.200 -0.183 0.000 2.675 54 E HA 0.175 4.525 4.350 0.000 0.000 0.236 54 E C -0.074 176.418 176.600 -0.181 0.000 1.059 54 E CA -0.128 56.182 56.400 -0.150 0.000 0.775 54 E CB 1.290 30.909 29.700 -0.134 0.000 1.356 54 E HN 0.511 nan 8.360 nan 0.000 0.403 55 T N -0.993 113.470 114.554 -0.153 0.000 3.100 55 T HA 0.006 4.356 4.350 0.000 0.000 0.253 55 T C 0.695 175.286 174.700 -0.182 0.000 1.118 55 T CA -0.124 61.876 62.100 -0.167 0.000 1.058 55 T CB 0.003 68.797 68.868 -0.123 0.000 0.953 55 T HN 0.038 nan 8.240 nan 0.000 0.515 56 N N 2.722 121.320 118.700 -0.169 0.000 2.485 56 N HA 0.296 5.037 4.740 0.000 0.000 0.243 56 N C -1.924 173.403 175.510 -0.305 0.000 0.987 56 N CA -2.617 50.316 53.050 -0.194 0.000 0.940 56 N CB 2.077 40.517 38.487 -0.077 0.000 1.122 56 N HN 0.014 nan 8.380 nan 0.000 0.509 57 P HA 0.004 nan 4.420 nan 0.000 0.233 57 P C 0.266 177.254 177.300 -0.520 0.000 1.167 57 P CA 0.666 63.399 63.100 -0.612 0.000 0.770 57 P CB 0.007 31.188 31.700 -0.864 0.000 0.837 58 F N -0.547 119.366 119.950 -0.062 0.000 2.693 58 F HA 0.303 4.830 4.527 0.000 0.000 0.303 58 F C 1.132 176.910 175.800 -0.036 0.000 1.097 58 F CA -0.430 57.541 58.000 -0.048 0.000 1.330 58 F CB -0.551 38.422 39.000 -0.045 0.000 1.067 58 F HN -0.080 nan 8.300 nan 0.000 0.565 59 Q N 1.388 121.220 119.800 0.052 0.000 2.348 59 Q HA 0.251 4.591 4.340 0.000 0.000 0.265 59 Q C -1.413 174.590 176.000 0.004 0.000 0.998 59 Q CA -0.345 55.476 55.803 0.030 0.000 0.831 59 Q CB 1.047 29.789 28.738 0.008 0.000 1.251 59 Q HN 0.037 nan 8.270 nan 0.000 0.456 60 D N 3.060 123.474 120.400 0.025 0.000 2.454 60 D HA 0.218 4.858 4.640 0.000 0.000 0.225 60 D C -0.315 176.004 176.300 0.032 0.000 1.081 60 D CA -0.225 53.792 54.000 0.027 0.000 0.864 60 D CB 0.672 41.499 40.800 0.044 0.000 1.040 60 D HN 0.554 nan 8.370 nan 0.000 0.517 61 N N 3.099 121.813 118.700 0.023 0.000 2.461 61 N HA -0.078 4.662 4.740 0.000 0.000 0.188 61 N C 0.904 176.437 175.510 0.038 0.000 1.134 61 N CA 0.065 53.130 53.050 0.024 0.000 0.878 61 N CB 0.321 38.815 38.487 0.010 0.000 0.972 61 N HN 0.517 nan 8.380 nan 0.000 0.456 62 N N 0.593 119.327 118.700 0.056 0.000 2.571 62 N HA -0.098 4.642 4.740 0.000 0.000 0.195 62 N C 0.751 176.333 175.510 0.119 0.000 1.040 62 N CA 1.663 54.758 53.050 0.074 0.000 0.890 62 N CB 0.501 39.032 38.487 0.074 0.000 1.233 62 N HN 0.114 nan 8.380 nan 0.000 0.435 63 S N -1.719 114.066 115.700 0.141 0.000 1.538 63 S HA -0.176 4.294 4.470 0.000 0.000 0.249 63 S C 1.166 175.907 174.600 0.235 0.000 0.938 63 S CA 0.718 59.020 58.200 0.171 0.000 1.162 63 S CB -2.264 61.065 63.200 0.214 0.000 1.368 63 S HN 0.582 nan 8.310 nan 0.000 0.522 64 H N 1.955 121.126 119.070 0.167 0.000 2.326 64 H HA 0.082 4.639 4.556 0.000 0.000 0.301 64 H C 2.216 177.624 175.328 0.133 0.000 1.081 64 H CA 2.321 58.483 56.048 0.191 0.000 1.334 64 H CB -0.844 28.988 29.762 0.116 0.000 1.385 64 H HN 0.640 nan 8.280 nan 0.000 0.504 65 G N -0.442 108.489 108.800 0.218 0.000 2.422 65 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 65 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 65 G C 1.757 176.673 174.900 0.027 0.000 1.146 65 G CA 1.178 46.346 45.100 0.114 0.000 0.769 65 G HN 0.417 nan 8.290 nan 0.000 0.547 66 T N -0.342 114.227 114.554 0.026 0.000 2.821 66 T HA -0.101 4.249 4.350 0.000 0.000 0.267 66 T C 2.019 176.656 174.700 -0.105 0.000 1.046 66 T CA 1.174 63.250 62.100 -0.040 0.000 1.139 66 T CB -0.342 68.511 68.868 -0.025 0.000 0.871 66 T HN 0.388 nan 8.240 nan 0.000 0.454 67 H N 0.793 119.752 119.070 -0.185 0.000 2.326 67 H HA -0.022 4.535 4.556 0.000 0.000 0.301 67 H C 2.278 177.477 175.328 -0.215 0.000 1.081 67 H CA 1.410 57.299 56.048 -0.264 0.000 1.334 67 H CB -0.369 29.162 29.762 -0.385 0.000 1.385 67 H HN 0.145 nan 8.280 nan 0.000 0.504 68 V N 1.445 121.326 119.914 -0.055 0.000 2.332 68 V HA -0.297 3.824 4.120 0.000 0.000 0.248 68 V C 3.060 179.092 176.094 -0.104 0.000 1.055 68 V CA 1.725 63.974 62.300 -0.084 0.000 1.038 68 V CB -1.251 30.506 31.823 -0.109 0.000 0.651 68 V HN 0.571 nan 8.190 nan 0.000 0.450 69 A N 0.477 123.241 122.820 -0.094 0.000 1.902 69 A HA -0.111 4.209 4.320 0.000 0.000 0.217 69 A C 2.418 179.917 177.584 -0.142 0.000 1.181 69 A CA 1.960 53.944 52.037 -0.089 0.000 0.623 69 A CB -1.209 17.752 19.000 -0.065 0.000 0.818 69 A HN 0.550 nan 8.150 nan 0.000 0.443 70 G N -1.435 107.236 108.800 -0.215 0.000 2.432 70 G HA2 -0.102 3.858 3.960 0.000 0.000 0.219 70 G HA3 -0.102 3.858 3.960 0.000 0.000 0.219 70 G C 1.506 176.263 174.900 -0.237 0.000 1.135 70 G CA 1.581 46.532 45.100 -0.249 0.000 0.767 70 G HN 0.440 nan 8.290 nan 0.000 0.550 71 T N 0.760 115.151 114.554 -0.270 0.000 2.812 71 T HA -0.071 4.280 4.350 0.000 0.000 0.264 71 T C 2.606 177.166 174.700 -0.233 0.000 1.042 71 T CA 1.091 63.007 62.100 -0.307 0.000 1.140 71 T CB -0.158 68.485 68.868 -0.375 0.000 0.870 71 T HN 0.078 nan 8.240 nan 0.000 0.445 72 V N 1.047 120.868 119.914 -0.156 0.000 2.295 72 V HA -0.011 4.109 4.120 0.000 0.000 0.246 72 V C 1.976 178.030 176.094 -0.066 0.000 1.049 72 V CA 1.765 64.013 62.300 -0.086 0.000 1.024 72 V CB -0.592 31.208 31.823 -0.038 0.000 0.648 72 V HN 0.570 nan 8.190 nan 0.000 0.447 73 A N -1.499 121.273 122.820 -0.080 0.000 2.515 73 A HA 0.698 5.018 4.320 0.000 0.000 0.253 73 A C 0.534 178.071 177.584 -0.080 0.000 0.863 73 A CA 0.317 52.317 52.037 -0.061 0.000 1.124 73 A CB -0.285 18.691 19.000 -0.039 0.000 1.214 73 A HN 0.530 nan 8.150 nan 0.000 0.470 74 A N 0.492 123.252 122.820 -0.101 0.000 2.531 74 A HA 0.473 4.793 4.320 0.000 0.000 0.236 74 A C 0.417 177.960 177.584 -0.069 0.000 1.062 74 A CA 0.277 52.257 52.037 -0.095 0.000 0.760 74 A CB -0.157 18.785 19.000 -0.097 0.000 0.995 74 A HN 0.641 nan 8.150 nan 0.000 0.501 75 L N 1.566 122.758 121.223 -0.052 0.000 2.439 75 L HA 0.081 4.421 4.340 0.000 0.000 0.269 75 L C 0.819 177.655 176.870 -0.057 0.000 1.179 75 L CA -0.370 54.439 54.840 -0.052 0.000 0.828 75 L CB 0.242 42.282 42.059 -0.032 0.000 1.106 75 L HN 0.812 nan 8.230 nan 0.000 0.467 76 N N 2.599 121.251 118.700 -0.079 0.000 2.415 76 N HA 0.191 4.931 4.740 0.000 0.000 0.246 76 N C -0.917 174.556 175.510 -0.061 0.000 1.078 76 N CA -0.181 52.816 53.050 -0.088 0.000 0.942 76 N CB -0.035 38.371 38.487 -0.136 0.000 1.140 76 N HN 0.736 nan 8.380 nan 0.000 0.501 77 N N -0.309 118.364 118.700 -0.044 0.000 3.575 77 N HA 0.165 4.905 4.740 0.000 0.000 0.343 77 N C -0.666 174.827 175.510 -0.027 0.000 1.574 77 N CA -0.457 52.575 53.050 -0.031 0.000 0.832 77 N CB -0.233 38.243 38.487 -0.019 0.000 2.151 77 N HN 0.083 nan 8.380 nan 0.000 0.552 78 S N -1.188 114.500 115.700 -0.020 0.000 2.583 78 S HA 0.438 4.908 4.470 0.000 0.000 0.239 78 S C 0.466 175.052 174.600 -0.023 0.000 0.966 78 S CA -0.591 57.596 58.200 -0.022 0.000 0.973 78 S CB -1.459 61.730 63.200 -0.019 0.000 0.794 78 S HN 0.622 nan 8.310 nan 0.000 0.463 79 I N -3.982 116.578 120.570 -0.018 0.000 2.934 79 I HA 0.879 5.049 4.170 0.000 0.000 0.306 79 I C 0.707 176.791 176.117 -0.055 0.000 1.110 79 I CA -0.484 60.805 61.300 -0.018 0.000 1.019 79 I CB 1.320 39.345 38.000 0.042 0.000 1.227 79 I HN 0.273 nan 8.210 nan 0.000 0.434 80 G N 2.905 111.591 108.800 -0.189 0.000 2.574 80 G HA2 -0.165 3.796 3.960 0.000 0.000 0.286 80 G HA3 -0.165 3.796 3.960 0.000 0.000 0.286 80 G C -0.002 174.687 174.900 -0.351 0.000 1.212 80 G CA 0.664 45.454 45.100 -0.518 0.000 0.979 80 G HN 1.798 nan 8.290 nan 0.000 0.557 81 V N -1.810 117.986 119.914 -0.196 0.000 3.096 81 V HA 0.861 4.981 4.120 0.000 0.000 0.319 81 V C 0.329 176.389 176.094 -0.056 0.000 1.082 81 V CA -0.528 61.706 62.300 -0.110 0.000 1.022 81 V CB 1.692 33.469 31.823 -0.077 0.000 1.103 81 V HN 1.494 nan 8.190 nan 0.000 0.455 82 L N 2.398 123.592 121.223 -0.048 0.000 2.295 82 L HA 0.880 5.221 4.340 0.000 0.000 0.285 82 L C 0.596 177.445 176.870 -0.035 0.000 1.035 82 L CA 0.449 55.269 54.840 -0.034 0.000 0.806 82 L CB 0.937 42.995 42.059 -0.001 0.000 1.214 82 L HN 1.075 nan 8.230 nan 0.000 0.426 83 G N 3.164 111.936 108.800 -0.047 0.000 2.562 83 G HA2 0.407 4.367 3.960 0.000 0.000 0.275 83 G HA3 0.407 4.367 3.960 0.000 0.000 0.275 83 G C 0.730 175.644 174.900 0.023 0.000 1.196 83 G CA -0.265 44.803 45.100 -0.054 0.000 0.908 83 G HN 0.592 nan 8.290 nan 0.000 0.524 84 V N 0.824 120.739 119.914 0.000 0.000 2.343 84 V HA 0.015 4.135 4.120 0.000 0.000 0.247 84 V C 1.975 178.180 176.094 0.185 0.000 1.051 84 V CA 2.268 64.617 62.300 0.082 0.000 1.036 84 V CB -0.474 31.354 31.823 0.008 0.000 0.654 84 V HN 0.846 nan 8.190 nan 0.000 0.451 85 A N 0.268 123.135 122.820 0.078 0.000 3.105 85 A HA 0.524 4.844 4.320 0.000 0.000 0.336 85 A C -1.487 176.094 177.584 -0.004 0.000 1.042 85 A CA -0.924 51.152 52.037 0.066 0.000 0.851 85 A CB 0.408 19.442 19.000 0.057 0.000 1.068 85 A HN 0.325 nan 8.150 nan 0.000 0.477 86 P HA -0.040 nan 4.420 nan 0.000 0.230 86 P C 0.811 178.066 177.300 -0.075 0.000 1.158 86 P CA 1.000 64.045 63.100 -0.092 0.000 0.769 86 P CB 0.404 32.007 31.700 -0.161 0.000 0.807 87 S N -0.833 114.833 115.700 -0.057 0.000 2.540 87 S HA 0.338 4.808 4.470 0.000 0.000 0.218 87 S C 1.084 175.678 174.600 -0.009 0.000 0.977 87 S CA -0.369 57.808 58.200 -0.037 0.000 0.918 87 S CB -0.139 63.041 63.200 -0.034 0.000 0.806 87 S HN 0.209 nan 8.310 nan 0.000 0.496 88 A N 1.643 124.464 122.820 0.003 0.000 2.466 88 A HA 0.415 4.735 4.320 0.000 0.000 0.238 88 A C 0.414 178.013 177.584 0.024 0.000 1.074 88 A CA -0.070 51.985 52.037 0.031 0.000 0.774 88 A CB 0.159 19.185 19.000 0.044 0.000 1.015 88 A HN 0.253 nan 8.150 nan 0.000 0.498 89 S N 0.807 116.548 115.700 0.070 0.000 2.405 89 S HA 0.344 4.814 4.470 0.000 0.000 0.291 89 S C -0.350 174.281 174.600 0.053 0.000 1.137 89 S CA -0.220 58.010 58.200 0.050 0.000 1.061 89 S CB -0.047 63.273 63.200 0.199 0.000 1.001 89 S HN 0.563 nan 8.310 nan 0.000 0.507 90 L N 5.440 126.584 121.223 -0.132 0.000 2.275 90 L HA 0.531 4.872 4.340 0.000 0.000 0.288 90 L C -1.514 175.218 176.870 -0.230 0.000 1.046 90 L CA -0.287 54.518 54.840 -0.059 0.000 0.805 90 L CB 0.249 42.273 42.059 -0.060 0.000 1.193 90 L HN 0.516 nan 8.230 nan 0.000 0.426 91 Y N 3.758 124.131 120.300 0.122 0.000 2.350 91 Y HA 0.667 5.217 4.550 0.000 0.000 0.338 91 Y C 0.314 176.265 175.900 0.085 0.000 0.961 91 Y CA -0.820 57.376 58.100 0.161 0.000 1.100 91 Y CB 1.881 40.502 38.460 0.268 0.000 1.179 91 Y HN 0.713 nan 8.280 nan 0.000 0.454 92 A N 3.518 126.435 122.820 0.161 0.000 2.343 92 A HA 0.569 4.889 4.320 0.000 0.000 0.305 92 A C -0.834 176.651 177.584 -0.164 0.000 1.308 92 A CA -0.451 51.599 52.037 0.021 0.000 0.949 92 A CB -0.330 18.693 19.000 0.039 0.000 1.148 92 A HN 0.542 nan 8.150 nan 0.000 0.545 93 V N 4.596 124.429 119.914 -0.135 0.000 2.257 93 V HA 0.194 4.314 4.120 0.000 0.000 0.269 93 V C 0.411 176.408 176.094 -0.161 0.000 1.040 93 V CA -0.520 61.632 62.300 -0.247 0.000 0.813 93 V CB 0.717 32.460 31.823 -0.133 0.000 1.065 93 V HN 0.869 nan 8.190 nan 0.000 0.457 94 K N 3.596 123.862 120.400 -0.224 0.000 2.316 94 K HA 0.359 4.679 4.320 0.000 0.000 0.289 94 K C 0.560 177.094 176.600 -0.109 0.000 1.070 94 K CA -0.107 56.090 56.287 -0.150 0.000 0.928 94 K CB 1.184 33.563 32.500 -0.201 0.000 1.039 94 K HN 0.574 nan 8.250 nan 0.000 0.480 95 V N 2.570 122.479 119.914 -0.008 0.000 3.398 95 V HA 0.317 4.437 4.120 0.000 0.000 0.298 95 V C -0.287 175.943 176.094 0.228 0.000 1.496 95 V CA -0.428 61.933 62.300 0.103 0.000 1.044 95 V CB -0.122 31.776 31.823 0.126 0.000 0.880 95 V HN 0.495 nan 8.190 nan 0.000 0.443 96 L N 1.447 122.749 121.223 0.132 0.000 2.362 96 L HA 0.909 5.249 4.340 0.000 0.000 0.271 96 L C 0.791 177.725 176.870 0.108 0.000 1.002 96 L CA -0.327 54.606 54.840 0.156 0.000 0.818 96 L CB 1.710 43.808 42.059 0.065 0.000 1.298 96 L HN 0.219 nan 8.230 nan 0.000 0.420 97 G N 0.393 109.288 108.800 0.158 0.000 2.543 97 G HA2 0.427 4.388 3.960 0.000 0.000 0.290 97 G HA3 0.427 4.388 3.960 0.000 0.000 0.290 97 G C 0.965 175.895 174.900 0.051 0.000 1.310 97 G CA 0.132 45.281 45.100 0.082 0.000 1.025 97 G HN 0.795 nan 8.290 nan 0.000 0.502 98 A N -0.087 122.753 122.820 0.032 0.000 1.997 98 A HA -0.161 4.160 4.320 0.000 0.000 0.221 98 A C 1.877 179.475 177.584 0.023 0.000 1.172 98 A CA 2.487 54.539 52.037 0.025 0.000 0.645 98 A CB -0.537 18.474 19.000 0.018 0.000 0.813 98 A HN 0.674 nan 8.150 nan 0.000 0.454 99 D N -2.361 118.055 120.400 0.027 0.000 2.349 99 D HA 0.281 4.921 4.640 0.000 0.000 0.224 99 D C 1.144 177.438 176.300 -0.010 0.000 1.029 99 D CA 0.987 54.993 54.000 0.011 0.000 0.879 99 D CB -0.624 40.186 40.800 0.016 0.000 0.906 99 D HN 0.889 nan 8.370 nan 0.000 0.528 100 G N -0.334 108.460 108.800 -0.011 0.000 2.175 100 G HA2 -0.234 3.726 3.960 0.000 0.000 0.244 100 G HA3 -0.234 3.726 3.960 0.000 0.000 0.244 100 G C 0.261 175.129 174.900 -0.052 0.000 0.982 100 G CA 0.406 45.470 45.100 -0.060 0.000 0.641 100 G HN 0.960 nan 8.290 nan 0.000 0.527 101 S N -0.902 114.798 115.700 0.001 0.000 2.600 101 S HA 0.943 5.413 4.470 0.000 0.000 0.300 101 S C -0.043 174.588 174.600 0.051 0.000 1.087 101 S CA 0.298 58.494 58.200 -0.008 0.000 0.965 101 S CB 2.785 65.970 63.200 -0.026 0.000 1.089 101 S HN 1.870 nan 8.310 nan 0.000 0.496 102 G N 0.620 109.392 108.800 -0.046 0.000 2.704 102 G HA2 0.531 4.491 3.960 0.000 0.000 0.293 102 G HA3 0.531 4.491 3.960 0.000 0.000 0.293 102 G C -1.546 173.039 174.900 -0.525 0.000 1.421 102 G CA -0.761 44.252 45.100 -0.146 0.000 0.870 102 G HN 0.603 nan 8.290 nan 0.000 0.492 103 Q N -0.191 118.821 119.800 -1.313 0.000 2.394 103 Q HA 0.165 4.505 4.340 0.000 0.000 0.248 103 Q C 0.708 176.479 176.000 -0.382 0.000 0.992 103 Q CA -0.358 54.895 55.803 -0.917 0.000 0.888 103 Q CB 0.937 28.834 28.738 -1.402 0.000 1.257 103 Q HN 0.618 nan 8.270 nan 0.000 0.462 104 Y N 0.881 121.005 120.300 -0.294 0.000 2.151 104 Y HA -0.311 4.239 4.550 0.000 0.000 0.284 104 Y C 2.513 178.377 175.900 -0.061 0.000 1.166 104 Y CA 1.977 60.002 58.100 -0.126 0.000 1.163 104 Y CB -0.582 37.826 38.460 -0.085 0.000 0.974 104 Y HN 0.707 nan 8.280 nan 0.000 0.511 105 S N -1.232 114.510 115.700 0.071 0.000 2.399 105 S HA -0.205 4.265 4.470 0.000 0.000 0.231 105 S C 1.758 176.513 174.600 0.258 0.000 1.022 105 S CA 1.225 59.507 58.200 0.138 0.000 0.983 105 S CB -0.894 62.390 63.200 0.141 0.000 0.803 105 S HN 0.479 nan 8.310 nan 0.000 0.480 106 W N 1.273 122.597 121.300 0.041 0.000 2.381 106 W HA 0.216 4.877 4.660 0.000 0.000 0.301 106 W C 2.047 178.568 176.519 0.004 0.000 1.205 106 W CA -0.775 56.577 57.345 0.012 0.000 1.285 106 W CB -1.414 28.044 29.460 -0.003 0.000 1.133 106 W HN 0.301 nan 8.180 nan 0.000 0.521 107 I N 0.170 120.857 120.570 0.196 0.000 2.226 107 I HA -0.259 3.911 4.170 0.000 0.000 0.245 107 I C 2.364 178.540 176.117 0.099 0.000 1.100 107 I CA 1.348 62.704 61.300 0.093 0.000 1.374 107 I CB -1.075 36.909 38.000 -0.027 0.000 1.057 107 I HN -0.161 nan 8.210 nan 0.000 0.413 108 I N 0.352 120.985 120.570 0.105 0.000 2.226 108 I HA -0.312 3.858 4.170 0.000 0.000 0.245 108 I C 2.126 178.314 176.117 0.118 0.000 1.100 108 I CA 1.163 62.525 61.300 0.103 0.000 1.374 108 I CB -0.511 37.551 38.000 0.104 0.000 1.057 108 I HN 0.274 nan 8.210 nan 0.000 0.413 109 N N 1.128 119.912 118.700 0.140 0.000 2.149 109 N HA -0.147 4.593 4.740 0.000 0.000 0.188 109 N C 1.878 177.482 175.510 0.157 0.000 1.019 109 N CA 1.642 54.777 53.050 0.141 0.000 0.857 109 N CB -0.784 37.785 38.487 0.137 0.000 0.997 109 N HN 0.455 nan 8.380 nan 0.000 0.426 110 G N 1.014 109.896 108.800 0.137 0.000 2.402 110 G HA2 -0.143 3.817 3.960 0.000 0.000 0.216 110 G HA3 -0.143 3.817 3.960 0.000 0.000 0.216 110 G C 1.672 176.689 174.900 0.194 0.000 1.162 110 G CA 0.374 45.555 45.100 0.136 0.000 0.777 110 G HN 0.274 nan 8.290 nan 0.000 0.539 111 I N 0.599 121.256 120.570 0.145 0.000 2.226 111 I HA -0.131 4.039 4.170 0.000 0.000 0.245 111 I C 2.731 178.924 176.117 0.126 0.000 1.100 111 I CA 1.023 62.399 61.300 0.127 0.000 1.374 111 I CB -0.156 37.898 38.000 0.091 0.000 1.057 111 I HN 0.116 nan 8.210 nan 0.000 0.413 112 E N -0.025 120.249 120.200 0.123 0.000 2.110 112 E HA -0.280 4.070 4.350 0.000 0.000 0.193 112 E C 1.832 178.500 176.600 0.112 0.000 0.988 112 E CA 1.471 57.928 56.400 0.095 0.000 0.804 112 E CB -0.377 29.376 29.700 0.087 0.000 0.745 112 E HN 0.629 nan 8.360 nan 0.000 0.458 113 W N 1.661 122.962 121.300 0.002 0.000 2.355 113 W HA -0.195 4.465 4.660 0.000 0.000 0.309 113 W C 2.479 178.981 176.519 -0.028 0.000 1.206 113 W CA 2.426 59.766 57.345 -0.009 0.000 1.284 113 W CB -0.265 29.192 29.460 -0.005 0.000 1.145 113 W HN 0.061 nan 8.180 nan 0.000 0.502 114 A N 0.379 123.379 122.820 0.301 0.000 1.908 114 A HA -0.215 4.105 4.320 0.000 0.000 0.218 114 A C 1.969 179.488 177.584 -0.107 0.000 1.181 114 A CA 2.121 54.231 52.037 0.122 0.000 0.627 114 A CB -1.049 18.067 19.000 0.193 0.000 0.818 114 A HN 0.411 nan 8.150 nan 0.000 0.445 115 I N -0.334 120.200 120.570 -0.060 0.000 2.179 115 I HA -0.257 3.914 4.170 0.000 0.000 0.242 115 I C 2.900 178.920 176.117 -0.161 0.000 1.088 115 I CA 1.082 62.332 61.300 -0.084 0.000 1.357 115 I CB -0.311 37.666 38.000 -0.038 0.000 1.051 115 I HN 0.344 nan 8.210 nan 0.000 0.409 116 A N 0.249 122.942 122.820 -0.212 0.000 2.067 116 A HA -0.127 4.194 4.320 0.000 0.000 0.219 116 A C 1.765 179.122 177.584 -0.378 0.000 1.158 116 A CA 1.398 53.279 52.037 -0.259 0.000 0.661 116 A CB -0.473 18.377 19.000 -0.251 0.000 0.801 116 A HN 0.464 nan 8.150 nan 0.000 0.452 117 N N 0.388 118.746 118.700 -0.570 0.000 2.251 117 N HA 0.010 4.750 4.740 0.000 0.000 0.217 117 N C -0.676 174.571 175.510 -0.439 0.000 1.124 117 N CA -0.015 52.642 53.050 -0.656 0.000 0.843 117 N CB 0.143 37.844 38.487 -1.311 0.000 1.024 117 N HN 0.355 nan 8.380 nan 0.000 0.501 118 N N 0.900 119.424 118.700 -0.293 0.000 2.740 118 N HA -0.151 4.589 4.740 0.000 0.000 0.248 118 N C -0.402 175.005 175.510 -0.172 0.000 1.062 118 N CA 0.698 53.637 53.050 -0.185 0.000 0.704 118 N CB -0.999 37.402 38.487 -0.142 0.000 0.968 118 N HN 0.314 nan 8.380 nan 0.000 0.547 119 M N 0.553 120.043 119.600 -0.185 0.000 2.245 119 M HA 0.046 4.527 4.480 0.000 0.000 0.344 119 M C 1.550 177.826 176.300 -0.039 0.000 1.170 119 M CA 0.481 55.710 55.300 -0.119 0.000 1.135 119 M CB 0.311 32.877 32.600 -0.058 0.000 1.574 119 M HN 0.023 nan 8.290 nan 0.000 0.452 120 D N 1.329 121.728 120.400 -0.000 0.000 2.240 120 D HA 0.084 4.724 4.640 0.000 0.000 0.206 120 D C 0.071 176.398 176.300 0.045 0.000 0.963 120 D CA 0.962 54.978 54.000 0.027 0.000 0.863 120 D CB 0.679 41.505 40.800 0.043 0.000 0.973 120 D HN 0.289 nan 8.370 nan 0.000 0.501 121 V N 1.363 121.312 119.914 0.058 0.000 2.760 121 V HA 0.379 4.499 4.120 0.000 0.000 0.309 121 V C -0.394 175.749 176.094 0.081 0.000 1.077 121 V CA -0.744 61.597 62.300 0.069 0.000 0.910 121 V CB 2.960 34.828 31.823 0.076 0.000 1.008 121 V HN -0.123 nan 8.190 nan 0.000 0.424 122 I N 3.298 123.914 120.570 0.078 0.000 2.433 122 I HA 0.445 4.615 4.170 0.000 0.000 0.292 122 I C -0.417 175.750 176.117 0.083 0.000 1.001 122 I CA -0.431 60.922 61.300 0.089 0.000 1.119 122 I CB 1.958 40.009 38.000 0.086 0.000 1.289 122 I HN 0.681 nan 8.210 nan 0.000 0.438 123 N N 6.728 125.480 118.700 0.087 0.000 2.392 123 N HA 0.526 5.266 4.740 0.000 0.000 0.283 123 N C -1.218 174.342 175.510 0.083 0.000 1.003 123 N CA -0.433 52.664 53.050 0.079 0.000 0.892 123 N CB 1.173 39.702 38.487 0.070 0.000 1.193 123 N HN 0.496 nan 8.380 nan 0.000 0.487 124 M N 2.427 122.076 119.600 0.081 0.000 2.016 124 M HA 0.218 4.699 4.480 0.000 0.000 0.315 124 M C -0.492 175.862 176.300 0.090 0.000 0.930 124 M CA -0.393 54.956 55.300 0.081 0.000 0.899 124 M CB 1.292 33.932 32.600 0.067 0.000 1.401 124 M HN 0.439 nan 8.290 nan 0.000 0.386 125 S N 4.595 120.373 115.700 0.130 0.000 3.983 125 S HA 0.421 4.891 4.470 0.000 0.000 0.194 125 S C -0.584 174.120 174.600 0.173 0.000 1.464 125 S CA -0.448 57.857 58.200 0.175 0.000 1.021 125 S CB -0.898 62.438 63.200 0.227 0.000 1.424 125 S HN 0.535 nan 8.310 nan 0.000 0.473 126 L N -2.473 118.795 121.223 0.074 0.000 2.940 126 L HA 1.051 5.391 4.340 0.000 0.000 0.270 126 L C -0.307 176.554 176.870 -0.015 0.000 1.030 126 L CA -0.749 54.096 54.840 0.007 0.000 0.928 126 L CB 0.620 42.675 42.059 -0.006 0.000 1.506 126 L HN 0.213 nan 8.230 nan 0.000 0.405 127 G N -1.876 106.896 108.800 -0.047 0.000 2.323 127 G HA2 0.708 4.668 3.960 0.000 0.000 0.291 127 G HA3 0.708 4.668 3.960 0.000 0.000 0.291 127 G C -1.140 173.736 174.900 -0.039 0.000 1.278 127 G CA 0.270 45.340 45.100 -0.050 0.000 0.860 127 G HN 1.663 nan 8.290 nan 0.000 0.504 128 G N -1.519 107.297 108.800 0.027 0.000 2.649 128 G HA2 0.742 4.703 3.960 0.000 0.000 0.290 128 G HA3 0.742 4.703 3.960 0.000 0.000 0.290 128 G C -2.229 172.776 174.900 0.175 0.000 1.426 128 G CA -0.118 45.039 45.100 0.095 0.000 0.794 128 G HN 0.527 nan 8.290 nan 0.000 0.483 129 P HA 0.127 nan 4.420 nan 0.000 0.231 129 P C 0.398 177.851 177.300 0.255 0.000 1.168 129 P CA 0.416 63.621 63.100 0.174 0.000 0.779 129 P CB 0.464 32.218 31.700 0.090 0.000 0.844 130 S N -0.773 115.021 115.700 0.156 0.000 2.566 130 S HA 0.677 5.147 4.470 0.000 0.000 0.298 130 S C 0.414 174.754 174.600 -0.434 0.000 1.083 130 S CA -0.670 57.463 58.200 -0.111 0.000 0.978 130 S CB 1.986 65.115 63.200 -0.120 0.000 1.073 130 S HN 0.118 nan 8.310 nan 0.000 0.491 131 G N 0.739 108.892 108.800 -1.079 0.000 2.535 131 G HA2 0.649 4.609 3.960 0.000 0.000 0.303 131 G HA3 0.649 4.609 3.960 0.000 0.000 0.303 131 G C -0.518 174.278 174.900 -0.175 0.000 1.237 131 G CA -0.563 44.087 45.100 -0.749 0.000 0.986 131 G HN 1.006 nan 8.290 nan 0.000 0.494 132 S N -2.192 113.556 115.700 0.080 0.000 2.564 132 S HA 0.605 5.075 4.470 0.000 0.000 0.274 132 S C 1.002 175.635 174.600 0.055 0.000 1.124 132 S CA 0.295 58.505 58.200 0.017 0.000 0.869 132 S CB 1.596 64.788 63.200 -0.014 0.000 1.105 132 S HN 1.446 nan 8.310 nan 0.000 0.472 133 A N 2.026 124.846 122.820 0.000 0.000 1.917 133 A HA 0.127 4.448 4.320 0.000 0.000 0.219 133 A C 2.281 179.851 177.584 -0.023 0.000 1.182 133 A CA 2.191 54.217 52.037 -0.018 0.000 0.633 133 A CB -1.557 17.430 19.000 -0.022 0.000 0.819 133 A HN 1.572 nan 8.150 nan 0.000 0.448 134 A N -0.907 121.919 122.820 0.010 0.000 1.930 134 A HA 0.065 4.386 4.320 0.000 0.000 0.217 134 A C 2.106 179.714 177.584 0.040 0.000 1.175 134 A CA 1.589 53.640 52.037 0.023 0.000 0.627 134 A CB -0.511 18.514 19.000 0.041 0.000 0.815 134 A HN 0.624 nan 8.150 nan 0.000 0.443 135 L N 0.063 121.344 121.223 0.098 0.000 2.027 135 L HA -0.103 4.237 4.340 0.000 0.000 0.206 135 L C 2.291 179.147 176.870 -0.024 0.000 1.074 135 L CA 2.591 57.509 54.840 0.129 0.000 0.745 135 L CB -0.585 41.655 42.059 0.302 0.000 0.898 135 L HN 0.435 nan 8.230 nan 0.000 0.433 136 K N -0.744 119.505 120.400 -0.251 0.000 2.063 136 K HA -0.194 4.126 4.320 0.000 0.000 0.208 136 K C 1.974 178.385 176.600 -0.316 0.000 1.048 136 K CA 1.412 57.266 56.287 -0.721 0.000 0.928 136 K CB -0.259 31.717 32.500 -0.872 0.000 0.713 136 K HN 0.460 nan 8.250 nan 0.000 0.442 137 A N 0.914 123.637 122.820 -0.162 0.000 1.933 137 A HA -0.129 4.191 4.320 0.000 0.000 0.218 137 A C 2.285 179.835 177.584 -0.057 0.000 1.175 137 A CA 1.928 53.911 52.037 -0.090 0.000 0.628 137 A CB -0.720 18.251 19.000 -0.048 0.000 0.814 137 A HN 0.497 nan 8.150 nan 0.000 0.444 138 A N -0.077 122.723 122.820 -0.033 0.000 1.873 138 A HA 0.023 4.343 4.320 0.000 0.000 0.215 138 A C 2.347 179.932 177.584 0.002 0.000 1.186 138 A CA 2.168 54.207 52.037 0.002 0.000 0.616 138 A CB -1.260 17.760 19.000 0.034 0.000 0.823 138 A HN 1.131 nan 8.150 nan 0.000 0.442 139 V N -1.574 118.336 119.914 -0.008 0.000 2.427 139 V HA -0.198 3.922 4.120 0.000 0.000 0.248 139 V C 1.737 177.826 176.094 -0.009 0.000 1.051 139 V CA 2.413 64.721 62.300 0.014 0.000 1.048 139 V CB -1.052 30.810 31.823 0.066 0.000 0.666 139 V HN 0.373 nan 8.190 nan 0.000 0.456 140 D N 0.660 121.027 120.400 -0.054 0.000 2.144 140 D HA -0.147 4.493 4.640 0.000 0.000 0.199 140 D C 2.107 178.394 176.300 -0.021 0.000 0.984 140 D CA 1.918 55.893 54.000 -0.042 0.000 0.834 140 D CB -0.269 40.489 40.800 -0.071 0.000 0.955 140 D HN 0.612 nan 8.370 nan 0.000 0.465 141 K N 0.605 120.993 120.400 -0.020 0.000 2.057 141 K HA -0.064 4.256 4.320 0.000 0.000 0.206 141 K C 1.995 178.594 176.600 -0.003 0.000 1.050 141 K CA 1.131 57.411 56.287 -0.011 0.000 0.935 141 K CB -0.003 32.492 32.500 -0.009 0.000 0.715 141 K HN 0.021 nan 8.250 nan 0.000 0.439 142 A N 0.758 123.581 122.820 0.005 0.000 1.877 142 A HA -0.115 4.205 4.320 0.000 0.000 0.216 142 A C 2.225 179.816 177.584 0.012 0.000 1.186 142 A CA 1.688 53.732 52.037 0.012 0.000 0.620 142 A CB -0.650 18.367 19.000 0.028 0.000 0.822 142 A HN 0.179 nan 8.150 nan 0.000 0.443 143 V N -0.230 119.693 119.914 0.014 0.000 2.427 143 V HA -0.203 3.917 4.120 0.000 0.000 0.248 143 V C 3.006 179.105 176.094 0.008 0.000 1.051 143 V CA 1.773 64.082 62.300 0.016 0.000 1.048 143 V CB -1.133 30.701 31.823 0.019 0.000 0.666 143 V HN 0.609 nan 8.190 nan 0.000 0.456 144 A N -0.437 122.385 122.820 0.002 0.000 2.019 144 A HA -0.158 4.163 4.320 0.000 0.000 0.219 144 A C 2.301 179.884 177.584 -0.001 0.000 1.164 144 A CA 1.981 54.017 52.037 -0.001 0.000 0.644 144 A CB -0.429 18.568 19.000 -0.006 0.000 0.805 144 A HN 0.522 nan 8.150 nan 0.000 0.449 145 S N -1.757 113.942 115.700 -0.002 0.000 2.593 145 S HA 0.370 4.840 4.470 0.000 0.000 0.217 145 S C 1.321 175.919 174.600 -0.002 0.000 0.966 145 S CA 0.762 58.958 58.200 -0.006 0.000 0.914 145 S CB 0.213 63.405 63.200 -0.014 0.000 0.776 145 S HN 1.557 nan 8.310 nan 0.000 0.523 146 G N 0.756 109.560 108.800 0.006 0.000 2.184 146 G HA2 -0.212 3.748 3.960 0.000 0.000 0.206 146 G HA3 -0.212 3.748 3.960 0.000 0.000 0.206 146 G C 0.023 174.935 174.900 0.021 0.000 0.995 146 G CA -0.217 44.892 45.100 0.015 0.000 0.651 146 G HN 0.373 nan 8.290 nan 0.000 0.511 147 V N 1.317 121.243 119.914 0.019 0.000 2.546 147 V HA 0.512 4.632 4.120 0.000 0.000 0.284 147 V C 1.100 177.217 176.094 0.038 0.000 1.050 147 V CA -0.697 61.619 62.300 0.027 0.000 0.981 147 V CB 1.832 33.670 31.823 0.024 0.000 0.990 147 V HN 0.214 nan 8.190 nan 0.000 0.474 148 V N 5.716 125.658 119.914 0.047 0.000 2.455 148 V HA 0.197 4.317 4.120 0.000 0.000 0.273 148 V C 0.082 176.209 176.094 0.055 0.000 1.045 148 V CA -0.075 62.257 62.300 0.052 0.000 0.976 148 V CB 1.273 33.132 31.823 0.061 0.000 0.993 148 V HN 0.619 nan 8.190 nan 0.000 0.475 149 V N 6.490 126.436 119.914 0.054 0.000 2.384 149 V HA 0.493 4.613 4.120 0.000 0.000 0.287 149 V C -0.167 175.964 176.094 0.062 0.000 1.020 149 V CA -0.490 61.847 62.300 0.062 0.000 0.850 149 V CB 1.798 33.660 31.823 0.065 0.000 0.987 149 V HN 0.595 nan 8.190 nan 0.000 0.436 150 V N 3.659 123.612 119.914 0.064 0.000 2.604 150 V HA 0.951 5.071 4.120 0.000 0.000 0.305 150 V C 0.144 176.275 176.094 0.063 0.000 1.043 150 V CA -0.434 61.903 62.300 0.061 0.000 0.888 150 V CB 1.731 33.592 31.823 0.062 0.000 0.995 150 V HN 1.021 nan 8.190 nan 0.000 0.429 151 A N 2.926 125.779 122.820 0.054 0.000 2.498 151 A HA 0.947 5.267 4.320 0.000 0.000 0.298 151 A C -0.148 177.462 177.584 0.043 0.000 1.075 151 A CA -0.320 51.748 52.037 0.051 0.000 0.714 151 A CB 1.622 20.648 19.000 0.044 0.000 1.299 151 A HN 1.505 nan 8.150 nan 0.000 0.407 152 A N 0.382 123.234 122.820 0.054 0.000 2.462 152 A HA 0.515 4.835 4.320 0.000 0.000 0.243 152 A C 1.298 178.892 177.584 0.016 0.000 1.076 152 A CA 0.407 52.477 52.037 0.054 0.000 0.773 152 A CB -0.003 19.046 19.000 0.082 0.000 1.010 152 A HN 2.140 nan 8.150 nan 0.000 0.493 153 A N 1.929 124.753 122.820 0.007 0.000 2.067 153 A HA 0.478 4.799 4.320 0.000 0.000 0.217 153 A C 1.424 178.983 177.584 -0.042 0.000 1.156 153 A CA 1.464 53.477 52.037 -0.041 0.000 0.683 153 A CB -0.820 18.145 19.000 -0.058 0.000 0.808 153 A HN 2.827 nan 8.150 nan 0.000 0.455 154 G N -1.286 107.517 108.800 0.006 0.000 2.515 154 G HA2 0.020 3.980 3.960 0.000 0.000 0.686 154 G HA3 0.020 3.980 3.960 0.000 0.000 0.686 154 G C -0.910 174.033 174.900 0.072 0.000 1.274 154 G CA -0.293 44.816 45.100 0.015 0.000 0.874 154 G HN 0.241 nan 8.290 nan 0.000 0.631 155 N N 0.600 119.346 118.700 0.077 0.000 2.610 155 N HA 0.232 4.972 4.740 0.000 0.000 0.309 155 N C 0.439 176.024 175.510 0.124 0.000 1.536 155 N CA -0.301 52.854 53.050 0.176 0.000 0.954 155 N CB 1.175 39.682 38.487 0.033 0.000 1.310 155 N HN 0.535 nan 8.380 nan 0.000 0.502 156 E N 0.044 120.290 120.200 0.076 0.000 2.474 156 E HA 0.179 4.529 4.350 0.000 0.000 0.195 156 E C 1.387 178.020 176.600 0.055 0.000 1.039 156 E CA -0.264 56.165 56.400 0.048 0.000 0.881 156 E CB 0.262 29.971 29.700 0.016 0.000 0.970 156 E HN 0.480 nan 8.360 nan 0.000 0.486 157 G N 1.824 110.666 108.800 0.071 0.000 2.582 157 G HA2 -0.335 3.625 3.960 0.000 0.000 0.288 157 G HA3 -0.335 3.625 3.960 0.000 0.000 0.288 157 G C 0.373 175.307 174.900 0.057 0.000 1.247 157 G CA 0.636 45.772 45.100 0.060 0.000 0.972 157 G HN 0.375 nan 8.290 nan 0.000 0.557 158 T N -3.371 111.237 114.554 0.090 0.000 2.945 158 T HA 0.688 5.038 4.350 0.000 0.000 0.286 158 T C 0.163 174.930 174.700 0.111 0.000 1.025 158 T CA 0.570 62.754 62.100 0.141 0.000 1.039 158 T CB 2.064 71.067 68.868 0.225 0.000 1.068 158 T HN 1.898 nan 8.240 nan 0.000 0.497 159 S N 0.821 116.598 115.700 0.130 0.000 2.605 159 S HA 0.547 5.017 4.470 0.000 0.000 0.142 159 S C 0.816 175.477 174.600 0.102 0.000 1.452 159 S CA 0.302 58.558 58.200 0.093 0.000 1.240 159 S CB -0.914 62.327 63.200 0.068 0.000 1.538 159 S HN 1.825 nan 8.310 nan 0.000 0.394 160 G N 2.889 111.750 108.800 0.100 0.000 2.596 160 G HA2 -0.349 3.611 3.960 0.000 0.000 0.304 160 G HA3 -0.349 3.611 3.960 0.000 0.000 0.304 160 G C 0.945 175.877 174.900 0.053 0.000 1.189 160 G CA 0.856 45.995 45.100 0.066 0.000 0.986 160 G HN 1.765 nan 8.290 nan 0.000 0.548 161 S N -0.305 115.397 115.700 0.004 0.000 2.557 161 S HA 0.582 5.053 4.470 0.000 0.000 0.223 161 S C 0.833 175.511 174.600 0.130 0.000 0.969 161 S CA 1.020 59.171 58.200 -0.082 0.000 0.927 161 S CB 0.363 63.479 63.200 -0.139 0.000 0.806 161 S HN 0.975 nan 8.310 nan 0.000 0.489 162 S N 2.304 118.107 115.700 0.173 0.000 2.584 162 S HA 0.452 4.922 4.470 0.000 0.000 0.273 162 S C 0.154 174.861 174.600 0.178 0.000 1.311 162 S CA -0.474 57.815 58.200 0.150 0.000 1.034 162 S CB 1.368 64.617 63.200 0.082 0.000 0.939 162 S HN 0.518 nan 8.310 nan 0.000 0.513 163 S N 1.288 117.027 115.700 0.066 0.000 2.549 163 S HA 0.219 4.689 4.470 0.000 0.000 0.279 163 S C 0.941 175.488 174.600 -0.089 0.000 1.321 163 S CA -0.270 57.875 58.200 -0.092 0.000 1.054 163 S CB 0.189 63.321 63.200 -0.115 0.000 0.899 163 S HN 0.843 nan 8.310 nan 0.000 0.497 164 T N 1.541 116.011 114.554 -0.140 0.000 3.182 164 T HA 0.293 4.643 4.350 0.000 0.000 0.277 164 T C 0.028 174.651 174.700 -0.128 0.000 1.013 164 T CA -0.417 61.627 62.100 -0.094 0.000 0.900 164 T CB -0.299 68.538 68.868 -0.052 0.000 1.098 164 T HN 0.328 nan 8.240 nan 0.000 0.543 165 V N 2.185 121.982 119.914 -0.194 0.000 2.572 165 V HA 0.556 4.676 4.120 0.000 0.000 0.291 165 V C 1.385 177.317 176.094 -0.269 0.000 1.039 165 V CA -0.277 61.890 62.300 -0.222 0.000 1.055 165 V CB 0.648 32.312 31.823 -0.265 0.000 0.969 165 V HN 0.642 nan 8.190 nan 0.000 0.482 166 G N 3.102 111.778 108.800 -0.208 0.000 2.562 166 G HA2 0.438 4.399 3.960 0.000 0.000 0.275 166 G HA3 0.438 4.399 3.960 0.000 0.000 0.275 166 G C -1.135 173.563 174.900 -0.336 0.000 1.196 166 G CA -0.384 44.604 45.100 -0.186 0.000 0.908 166 G HN 0.546 nan 8.290 nan 0.000 0.524 167 Y N 0.248 120.452 120.300 -0.160 0.000 2.334 167 Y HA 0.322 4.872 4.550 0.000 0.000 0.328 167 Y C -1.038 174.781 175.900 -0.135 0.000 1.130 167 Y CA -1.885 56.064 58.100 -0.251 0.000 1.163 167 Y CB 2.390 40.688 38.460 -0.270 0.000 1.207 167 Y HN 0.356 nan 8.280 nan 0.000 0.471 168 P HA 0.037 nan 4.420 nan 0.000 0.255 168 P C 1.246 178.548 177.300 0.003 0.000 1.248 168 P CA 0.706 63.878 63.100 0.120 0.000 0.807 168 P CB 0.311 32.174 31.700 0.272 0.000 1.150 169 G N 1.657 110.413 108.800 -0.073 0.000 2.503 169 G HA2 -0.292 3.668 3.960 0.000 0.000 0.221 169 G HA3 -0.292 3.668 3.960 0.000 0.000 0.221 169 G C 1.656 176.449 174.900 -0.178 0.000 1.131 169 G CA 0.657 45.702 45.100 -0.092 0.000 0.756 169 G HN 0.304 nan 8.290 nan 0.000 0.572 170 K N -0.753 119.395 120.400 -0.421 0.000 2.442 170 K HA 0.006 4.326 4.320 0.000 0.000 0.198 170 K C -0.126 176.306 176.600 -0.281 0.000 1.042 170 K CA -0.175 55.805 56.287 -0.511 0.000 0.958 170 K CB -0.109 31.747 32.500 -1.073 0.000 0.766 170 K HN 0.329 nan 8.250 nan 0.000 0.474 171 Y N 0.849 121.133 120.300 -0.028 0.000 2.359 171 Y HA 0.089 4.639 4.550 0.000 0.000 0.330 171 Y C -1.570 174.341 175.900 0.018 0.000 1.143 171 Y CA -2.604 55.528 58.100 0.053 0.000 1.318 171 Y CB 0.466 38.989 38.460 0.104 0.000 1.234 171 Y HN 0.024 nan 8.280 nan 0.000 0.522 172 P HA -0.196 nan 4.420 nan 0.000 0.217 172 P C 1.343 178.695 177.300 0.086 0.000 1.148 172 P CA 2.173 65.333 63.100 0.100 0.000 0.828 172 P CB 0.172 31.921 31.700 0.082 0.000 0.783 173 S N -2.181 113.580 115.700 0.102 0.000 2.515 173 S HA 0.017 4.487 4.470 0.000 0.000 0.231 173 S C 0.774 175.419 174.600 0.074 0.000 0.987 173 S CA 0.174 58.414 58.200 0.067 0.000 0.936 173 S CB -0.869 62.357 63.200 0.044 0.000 0.766 173 S HN -0.119 nan 8.310 nan 0.000 0.528 174 V N 2.113 122.088 119.914 0.101 0.000 2.483 174 V HA 0.427 4.547 4.120 0.000 0.000 0.295 174 V C -0.038 176.090 176.094 0.055 0.000 1.035 174 V CA -0.970 61.383 62.300 0.088 0.000 0.896 174 V CB 1.494 33.393 31.823 0.126 0.000 0.986 174 V HN 0.375 nan 8.190 nan 0.000 0.447 175 I N 4.239 124.836 120.570 0.045 0.000 2.363 175 I HA 0.381 4.551 4.170 0.000 0.000 0.292 175 I C 0.751 176.882 176.117 0.023 0.000 1.075 175 I CA 0.273 61.592 61.300 0.031 0.000 1.333 175 I CB 0.887 38.908 38.000 0.035 0.000 1.415 175 I HN 0.716 nan 8.210 nan 0.000 0.502 176 A N 7.125 129.945 122.820 0.001 0.000 2.289 176 A HA 0.654 4.975 4.320 0.000 0.000 0.298 176 A C -0.372 177.206 177.584 -0.010 0.000 1.208 176 A CA -0.404 51.622 52.037 -0.017 0.000 0.845 176 A CB 0.655 19.617 19.000 -0.063 0.000 1.125 176 A HN 0.475 nan 8.150 nan 0.000 0.517 177 V N 2.959 122.876 119.914 0.006 0.000 2.409 177 V HA 0.621 4.742 4.120 0.000 0.000 0.291 177 V C 0.941 177.046 176.094 0.017 0.000 1.020 177 V CA -0.111 62.202 62.300 0.021 0.000 0.848 177 V CB 1.307 33.160 31.823 0.050 0.000 0.990 177 V HN 1.125 nan 8.190 nan 0.000 0.430 178 G N 2.852 111.651 108.800 -0.002 0.000 2.522 178 G HA2 0.704 4.664 3.960 0.000 0.000 0.304 178 G HA3 0.704 4.664 3.960 0.000 0.000 0.304 178 G C -0.473 174.430 174.900 0.004 0.000 1.210 178 G CA -0.256 44.835 45.100 -0.015 0.000 0.960 178 G HN 1.083 nan 8.290 nan 0.000 0.497 179 A N -0.592 122.215 122.820 -0.022 0.000 2.318 179 A HA 0.708 5.028 4.320 0.000 0.000 0.324 179 A C 0.004 177.541 177.584 -0.080 0.000 1.170 179 A CA -0.448 51.585 52.037 -0.007 0.000 0.810 179 A CB 1.196 20.247 19.000 0.085 0.000 1.198 179 A HN 1.755 nan 8.150 nan 0.000 0.484 180 V N 0.230 120.138 119.914 -0.010 0.000 3.103 180 V HA 0.845 4.965 4.120 0.000 0.000 0.318 180 V C -0.275 175.857 176.094 0.064 0.000 1.114 180 V CA -0.713 61.597 62.300 0.017 0.000 1.020 180 V CB 1.665 33.541 31.823 0.089 0.000 1.085 180 V HN 0.926 nan 8.190 nan 0.000 0.446 181 D N 0.503 120.943 120.400 0.066 0.000 2.539 181 D HA 0.312 4.953 4.640 0.000 0.000 0.280 181 D C 1.295 177.655 176.300 0.101 0.000 1.208 181 D CA 0.127 54.188 54.000 0.101 0.000 1.088 181 D CB 0.618 41.435 40.800 0.028 0.000 1.149 181 D HN 0.741 nan 8.370 nan 0.000 0.596 182 S N -1.492 114.168 115.700 -0.067 0.000 2.507 182 S HA -0.119 4.351 4.470 0.000 0.000 0.235 182 S C 1.456 176.023 174.600 -0.055 0.000 0.988 182 S CA 0.762 58.867 58.200 -0.158 0.000 0.944 182 S CB -0.891 61.922 63.200 -0.646 0.000 0.762 182 S HN 0.543 nan 8.310 nan 0.000 0.526 183 S N 1.052 116.733 115.700 -0.033 0.000 2.577 183 S HA 0.242 4.712 4.470 0.000 0.000 0.219 183 S C 0.431 175.042 174.600 0.018 0.000 0.962 183 S CA -0.195 57.998 58.200 -0.012 0.000 0.921 183 S CB -0.553 62.635 63.200 -0.020 0.000 0.789 183 S HN 0.387 nan 8.310 nan 0.000 0.497 184 N N 1.021 119.750 118.700 0.048 0.000 2.800 184 N HA -0.125 4.615 4.740 0.000 0.000 0.250 184 N C -0.884 174.707 175.510 0.134 0.000 1.078 184 N CA 0.963 54.060 53.050 0.078 0.000 0.804 184 N CB -1.248 37.263 38.487 0.040 0.000 1.135 184 N HN 0.574 nan 8.380 nan 0.000 0.565 185 Q N 0.647 120.513 119.800 0.111 0.000 2.288 185 Q HA 0.157 4.497 4.340 0.000 0.000 0.254 185 Q C 0.818 176.889 176.000 0.118 0.000 0.932 185 Q CA -0.285 55.612 55.803 0.157 0.000 0.902 185 Q CB 1.353 30.128 28.738 0.060 0.000 1.203 185 Q HN 0.288 nan 8.270 nan 0.000 0.415 186 R N 1.136 121.693 120.500 0.094 0.000 2.585 186 R HA 0.188 4.529 4.340 0.000 0.000 0.275 186 R C -0.493 175.666 176.300 -0.234 0.000 1.018 186 R CA 0.003 55.966 56.100 -0.228 0.000 1.072 186 R CB 0.424 30.349 30.300 -0.624 0.000 0.953 186 R HN 0.646 nan 8.270 nan 0.000 0.419 187 A N 3.295 125.900 122.820 -0.359 0.000 2.477 187 A HA 0.056 4.377 4.320 0.000 0.000 0.246 187 A C 1.417 178.655 177.584 -0.577 0.000 1.078 187 A CA 0.330 52.017 52.037 -0.583 0.000 0.770 187 A CB 0.409 18.676 19.000 -1.221 0.000 1.011 187 A HN 1.025 nan 8.150 nan 0.000 0.494 188 S N 1.900 117.374 115.700 -0.377 0.000 2.400 188 S HA -0.230 4.240 4.470 0.000 0.000 0.232 188 S C 1.343 175.857 174.600 -0.142 0.000 1.025 188 S CA 1.867 59.953 58.200 -0.190 0.000 0.993 188 S CB -0.827 62.339 63.200 -0.056 0.000 0.808 188 S HN 1.161 nan 8.310 nan 0.000 0.478 189 F N 1.921 121.866 119.950 -0.008 0.000 2.558 189 F HA 0.428 4.955 4.527 0.000 0.000 0.298 189 F C 1.077 176.866 175.800 -0.019 0.000 1.119 189 F CA -0.331 57.664 58.000 -0.009 0.000 1.451 189 F CB -1.154 37.842 39.000 -0.007 0.000 1.091 189 F HN 0.119 nan 8.300 nan 0.000 0.563 190 S N 1.438 116.979 115.700 -0.266 0.000 2.544 190 S HA 0.112 4.582 4.470 0.000 0.000 0.290 190 S C 0.570 175.143 174.600 -0.045 0.000 1.276 190 S CA -0.407 57.734 58.200 -0.100 0.000 1.075 190 S CB -0.112 62.930 63.200 -0.262 0.000 0.849 190 S HN 0.392 nan 8.310 nan 0.000 0.494 191 S N 2.670 118.364 115.700 -0.011 0.000 2.569 191 S HA 0.342 4.812 4.470 0.000 0.000 0.274 191 S C 0.064 174.563 174.600 -0.168 0.000 1.353 191 S CA -0.177 57.980 58.200 -0.071 0.000 1.023 191 S CB 0.619 63.775 63.200 -0.073 0.000 0.876 191 S HN 0.883 nan 8.310 nan 0.000 0.540 192 V N -1.311 118.445 119.914 -0.263 0.000 3.130 192 V HA 1.093 5.213 4.120 0.000 0.000 0.310 192 V C 0.033 175.652 176.094 -0.791 0.000 1.158 192 V CA -0.129 61.853 62.300 -0.530 0.000 1.029 192 V CB 1.324 32.819 31.823 -0.546 0.000 1.057 192 V HN 1.293 nan 8.190 nan 0.000 0.436 193 G N 1.544 109.585 108.800 -1.265 0.000 2.347 193 G HA2 0.337 4.297 3.960 0.000 0.000 0.321 193 G HA3 0.337 4.297 3.960 0.000 0.000 0.321 193 G C -2.812 171.749 174.900 -0.565 0.000 1.412 193 G CA 0.070 44.542 45.100 -1.046 0.000 0.990 193 G HN 0.635 nan 8.290 nan 0.000 0.637 194 P HA 0.021 nan 4.420 nan 0.000 0.225 194 P C 0.994 178.233 177.300 -0.102 0.000 1.148 194 P CA 1.205 64.255 63.100 -0.083 0.000 0.779 194 P CB 0.230 31.935 31.700 0.008 0.000 0.780 195 E N -0.707 119.405 120.200 -0.147 0.000 2.427 195 E HA 0.007 4.357 4.350 0.000 0.000 0.196 195 E C 0.642 177.166 176.600 -0.126 0.000 1.028 195 E CA -0.107 56.217 56.400 -0.127 0.000 0.864 195 E CB -0.615 28.988 29.700 -0.162 0.000 0.813 195 E HN 0.129 nan 8.360 nan 0.000 0.514 196 L N 1.300 122.425 121.223 -0.163 0.000 2.462 196 L HA 0.023 4.363 4.340 0.000 0.000 0.272 196 L C 0.623 177.453 176.870 -0.067 0.000 1.166 196 L CA 0.599 55.360 54.840 -0.131 0.000 0.880 196 L CB 0.791 42.740 42.059 -0.185 0.000 1.142 196 L HN -0.123 nan 8.230 nan 0.000 0.473 197 D N 3.039 123.418 120.400 -0.035 0.000 2.652 197 D HA 0.123 4.763 4.640 0.000 0.000 0.261 197 D C 0.029 176.341 176.300 0.020 0.000 1.024 197 D CA 1.289 55.287 54.000 -0.004 0.000 0.958 197 D CB 0.556 41.358 40.800 0.003 0.000 1.113 197 D HN 0.329 nan 8.370 nan 0.000 0.471 198 V N -2.105 117.823 119.914 0.023 0.000 3.167 198 V HA 0.675 4.795 4.120 0.000 0.000 0.310 198 V C -0.639 175.479 176.094 0.040 0.000 1.207 198 V CA -1.024 61.303 62.300 0.044 0.000 1.059 198 V CB 2.144 33.995 31.823 0.047 0.000 1.079 198 V HN -0.071 nan 8.190 nan 0.000 0.446 199 M N 1.400 121.033 119.600 0.056 0.000 2.664 199 M HA 0.960 5.440 4.480 0.000 0.000 0.314 199 M C -0.165 176.153 176.300 0.030 0.000 1.200 199 M CA -0.389 54.939 55.300 0.046 0.000 0.916 199 M CB 1.737 34.388 32.600 0.085 0.000 1.717 199 M HN 1.318 nan 8.290 nan 0.000 0.470 200 A N 1.623 124.445 122.820 0.003 0.000 2.602 200 A HA 0.902 5.222 4.320 0.000 0.000 0.290 200 A C -2.892 174.609 177.584 -0.139 0.000 1.114 200 A CA -1.448 50.544 52.037 -0.076 0.000 0.683 200 A CB 1.236 20.205 19.000 -0.051 0.000 1.281 200 A HN 0.508 nan 8.150 nan 0.000 0.416 201 P HA 0.303 nan 4.420 nan 0.000 0.267 201 P C 0.586 177.818 177.300 -0.112 0.000 1.205 201 P CA 0.892 63.838 63.100 -0.255 0.000 0.765 201 P CB 0.794 32.157 31.700 -0.563 0.000 0.828 202 G N 1.849 110.707 108.800 0.096 0.000 4.213 202 G HA2 0.252 4.213 3.960 0.000 0.000 0.274 202 G HA3 0.252 4.213 3.960 0.000 0.000 0.274 202 G C -0.634 174.457 174.900 0.320 0.000 1.033 202 G CA 0.061 45.292 45.100 0.217 0.000 0.822 202 G HN 0.388 nan 8.290 nan 0.000 0.432 203 V N 0.737 120.837 119.914 0.310 0.000 2.409 203 V HA 0.620 4.740 4.120 0.000 0.000 0.291 203 V C 0.851 177.160 176.094 0.358 0.000 1.020 203 V CA -0.210 62.285 62.300 0.324 0.000 0.848 203 V CB 1.310 33.277 31.823 0.240 0.000 0.990 203 V HN 0.419 nan 8.190 nan 0.000 0.430 204 S N 4.564 120.441 115.700 0.295 0.000 3.711 204 S HA -0.128 4.342 4.470 0.000 0.000 0.374 204 S C -0.171 174.641 174.600 0.353 0.000 0.969 204 S CA -0.014 58.361 58.200 0.290 0.000 1.198 204 S CB -0.928 62.420 63.200 0.246 0.000 0.903 204 S HN 0.483 nan 8.310 nan 0.000 0.493 205 I N 3.078 123.835 120.570 0.311 0.000 2.312 205 I HA 0.297 4.467 4.170 0.000 0.000 0.291 205 I C 0.856 177.138 176.117 0.276 0.000 1.031 205 I CA -0.193 61.262 61.300 0.258 0.000 1.293 205 I CB 1.137 39.310 38.000 0.289 0.000 1.403 205 I HN 0.395 nan 8.210 nan 0.000 0.484 206 Q N 4.083 123.979 119.800 0.161 0.000 2.304 206 Q HA 0.399 4.739 4.340 0.000 0.000 0.260 206 Q C -0.021 175.933 176.000 -0.077 0.000 0.965 206 Q CA 0.158 56.024 55.803 0.105 0.000 0.898 206 Q CB 2.113 30.899 28.738 0.080 0.000 1.196 206 Q HN 0.734 nan 8.270 nan 0.000 0.402 207 S N 0.545 116.108 115.700 -0.228 0.000 2.727 207 S HA 0.476 4.946 4.470 0.000 0.000 0.278 207 S C -1.073 173.353 174.600 -0.289 0.000 1.186 207 S CA -0.507 57.407 58.200 -0.477 0.000 0.836 207 S CB 1.001 63.518 63.200 -1.139 0.000 1.186 207 S HN 0.621 nan 8.310 nan 0.000 0.499 208 T N 1.396 115.726 114.554 -0.375 0.000 2.919 208 T HA 0.624 4.974 4.350 0.000 0.000 0.302 208 T C -0.194 174.290 174.700 -0.360 0.000 1.031 208 T CA -0.333 61.463 62.100 -0.507 0.000 1.127 208 T CB -0.086 68.295 68.868 -0.811 0.000 0.952 208 T HN 0.465 nan 8.240 nan 0.000 0.540 209 L N 2.848 123.922 121.223 -0.248 0.000 2.333 209 L HA 0.534 4.875 4.340 0.000 0.000 0.263 209 L C -2.485 174.391 176.870 0.010 0.000 1.014 209 L CA -3.120 51.663 54.840 -0.095 0.000 0.820 209 L CB 2.519 44.534 42.059 -0.072 0.000 1.352 209 L HN 0.402 nan 8.230 nan 0.000 0.421 210 P HA 0.087 nan 4.420 nan 0.000 0.268 210 P C 0.382 177.675 177.300 -0.010 0.000 1.208 210 P CA 0.465 63.587 63.100 0.036 0.000 0.777 210 P CB 0.520 32.240 31.700 0.033 0.000 0.875 211 G N 1.973 110.747 108.800 -0.043 0.000 2.225 211 G HA2 -0.309 3.651 3.960 0.000 0.000 0.264 211 G HA3 -0.309 3.651 3.960 0.000 0.000 0.264 211 G C 0.427 175.221 174.900 -0.176 0.000 1.060 211 G CA 0.235 45.282 45.100 -0.087 0.000 0.833 211 G HN 0.794 nan 8.290 nan 0.000 0.498 212 N N -1.639 116.845 118.700 -0.360 0.000 2.738 212 N HA -0.176 4.564 4.740 0.000 0.000 0.249 212 N C 0.397 175.653 175.510 -0.424 0.000 1.047 212 N CA 1.919 54.566 53.050 -0.672 0.000 0.707 212 N CB -0.447 37.791 38.487 -0.415 0.000 0.937 212 N HN 0.781 nan 8.380 nan 0.000 0.545 213 K N 0.319 120.519 120.400 -0.333 0.000 2.346 213 K HA 0.596 4.916 4.320 0.000 0.000 0.238 213 K C -0.541 175.761 176.600 -0.495 0.000 1.039 213 K CA -0.347 55.802 56.287 -0.229 0.000 0.861 213 K CB 0.888 33.349 32.500 -0.065 0.000 1.278 213 K HN 0.163 nan 8.250 nan 0.000 0.460 214 Y N -1.624 118.721 120.300 0.075 0.000 2.581 214 Y HA 0.634 5.184 4.550 0.000 0.000 0.345 214 Y C 0.334 176.247 175.900 0.022 0.000 1.036 214 Y CA -0.826 57.291 58.100 0.028 0.000 1.042 214 Y CB 2.907 41.380 38.460 0.021 0.000 1.289 214 Y HN 0.735 nan 8.280 nan 0.000 0.471 215 G N -0.112 108.780 108.800 0.154 0.000 2.547 215 G HA2 0.564 4.524 3.960 0.000 0.000 0.291 215 G HA3 0.564 4.524 3.960 0.000 0.000 0.291 215 G C -2.040 172.971 174.900 0.185 0.000 1.471 215 G CA -0.564 44.623 45.100 0.145 0.000 0.798 215 G HN 0.762 nan 8.290 nan 0.000 0.504 216 A N 0.540 123.499 122.820 0.233 0.000 2.269 216 A HA 0.726 5.046 4.320 0.000 0.000 0.302 216 A C -1.048 176.766 177.584 0.383 0.000 1.266 216 A CA -0.319 51.889 52.037 0.286 0.000 0.894 216 A CB 0.136 19.271 19.000 0.224 0.000 1.147 216 A HN 0.554 nan 8.150 nan 0.000 0.537 217 Y N 1.259 121.572 120.300 0.021 0.000 2.567 217 Y HA 0.469 5.020 4.550 0.000 0.000 0.333 217 Y C 0.356 176.236 175.900 -0.034 0.000 1.106 217 Y CA -1.991 56.004 58.100 -0.174 0.000 1.157 217 Y CB 1.789 39.857 38.460 -0.653 0.000 1.277 217 Y HN 0.656 nan 8.280 nan 0.000 0.490 218 N N 0.103 118.841 118.700 0.062 0.000 2.272 218 N HA 0.702 5.442 4.740 0.000 0.000 0.305 218 N C -0.589 174.872 175.510 -0.081 0.000 1.103 218 N CA -0.430 52.657 53.050 0.061 0.000 0.791 218 N CB 2.516 41.009 38.487 0.010 0.000 1.356 218 N HN 0.825 nan 8.380 nan 0.000 0.486 219 G N -0.873 107.956 108.800 0.048 0.000 2.337 219 G HA2 -0.058 3.902 3.960 0.000 0.000 0.310 219 G HA3 -0.058 3.902 3.960 0.000 0.000 0.310 219 G C 0.534 175.589 174.900 0.257 0.000 1.534 219 G CA -0.078 44.989 45.100 -0.055 0.000 0.982 219 G HN 0.439 nan 8.290 nan 0.000 0.672 220 T N -1.658 113.067 114.554 0.285 0.000 2.929 220 T HA -0.065 4.285 4.350 0.000 0.000 0.271 220 T C 2.372 177.165 174.700 0.156 0.000 1.085 220 T CA 2.391 64.616 62.100 0.210 0.000 1.125 220 T CB -0.186 68.778 68.868 0.159 0.000 0.874 220 T HN 0.610 nan 8.240 nan 0.000 0.494 221 S N 1.230 117.019 115.700 0.148 0.000 2.402 221 S HA -0.038 4.432 4.470 0.000 0.000 0.233 221 S C 1.795 176.468 174.600 0.121 0.000 1.030 221 S CA 1.502 59.798 58.200 0.160 0.000 1.003 221 S CB -0.419 62.946 63.200 0.276 0.000 0.813 221 S HN 0.399 nan 8.310 nan 0.000 0.477 222 M N 0.485 120.178 119.600 0.156 0.000 2.388 222 M HA 0.257 4.737 4.480 0.000 0.000 0.265 222 M C 2.079 178.549 176.300 0.283 0.000 1.088 222 M CA 0.666 56.090 55.300 0.207 0.000 1.134 222 M CB -0.655 32.095 32.600 0.251 0.000 1.384 222 M HN 0.282 nan 8.290 nan 0.000 0.447 223 A N -1.193 121.769 122.820 0.236 0.000 1.872 223 A HA -0.097 4.223 4.320 0.000 0.000 0.214 223 A C 2.334 180.047 177.584 0.215 0.000 1.187 223 A CA 1.802 53.971 52.037 0.219 0.000 0.614 223 A CB -1.115 17.958 19.000 0.122 0.000 0.826 223 A HN 0.407 nan 8.150 nan 0.000 0.442 224 S N 0.200 115.990 115.700 0.150 0.000 2.368 224 S HA -0.126 4.344 4.470 0.000 0.000 0.226 224 S C -0.132 174.530 174.600 0.104 0.000 1.044 224 S CA 1.943 60.211 58.200 0.113 0.000 1.062 224 S CB -0.845 62.411 63.200 0.093 0.000 0.931 224 S HN 0.500 nan 8.310 nan 0.000 0.440 225 P HA -0.039 nan 4.420 nan 0.000 0.226 225 P C 0.487 177.775 177.300 -0.020 0.000 1.153 225 P CA 1.208 64.314 63.100 0.010 0.000 0.777 225 P CB -0.307 31.362 31.700 -0.051 0.000 0.794 226 H N -0.496 118.581 119.070 0.012 0.000 2.387 226 H HA -0.068 4.488 4.556 0.000 0.000 0.299 226 H C 1.978 177.315 175.328 0.015 0.000 1.090 226 H CA 1.386 57.435 56.048 0.002 0.000 1.332 226 H CB -0.763 28.994 29.762 -0.008 0.000 1.386 226 H HN -0.087 nan 8.280 nan 0.000 0.516 227 V N 0.241 120.244 119.914 0.148 0.000 2.488 227 V HA -0.150 3.970 4.120 0.000 0.000 0.246 227 V C 2.500 178.638 176.094 0.074 0.000 1.046 227 V CA 1.349 63.706 62.300 0.095 0.000 1.053 227 V CB -0.796 31.076 31.823 0.082 0.000 0.679 227 V HN 0.554 nan 8.190 nan 0.000 0.458 228 A N 0.788 123.648 122.820 0.067 0.000 1.902 228 A HA -0.078 4.242 4.320 0.000 0.000 0.217 228 A C 2.417 180.032 177.584 0.053 0.000 1.181 228 A CA 1.925 53.998 52.037 0.059 0.000 0.623 228 A CB -1.232 17.801 19.000 0.056 0.000 0.818 228 A HN 0.507 nan 8.150 nan 0.000 0.443 229 G N -0.448 108.375 108.800 0.037 0.000 2.440 229 G HA2 -0.023 3.937 3.960 0.000 0.000 0.218 229 G HA3 -0.023 3.937 3.960 0.000 0.000 0.218 229 G C 1.749 176.680 174.900 0.052 0.000 1.154 229 G CA 1.524 46.644 45.100 0.033 0.000 0.767 229 G HN 0.809 nan 8.290 nan 0.000 0.552 230 A N 1.193 124.048 122.820 0.058 0.000 1.902 230 A HA 0.249 4.569 4.320 0.000 0.000 0.217 230 A C 2.831 180.451 177.584 0.060 0.000 1.181 230 A CA 2.276 54.347 52.037 0.057 0.000 0.623 230 A CB -0.815 18.219 19.000 0.057 0.000 0.818 230 A HN 0.823 nan 8.150 nan 0.000 0.443 231 A N -0.095 122.764 122.820 0.064 0.000 1.908 231 A HA 0.114 4.434 4.320 0.000 0.000 0.218 231 A C 2.501 180.127 177.584 0.070 0.000 1.181 231 A CA 2.202 54.282 52.037 0.073 0.000 0.627 231 A CB -1.010 18.033 19.000 0.072 0.000 0.818 231 A HN 1.087 nan 8.150 nan 0.000 0.445 232 A N -0.319 122.539 122.820 0.064 0.000 1.933 232 A HA -0.025 4.295 4.320 0.000 0.000 0.218 232 A C 2.169 179.784 177.584 0.051 0.000 1.175 232 A CA 1.440 53.513 52.037 0.060 0.000 0.628 232 A CB -0.579 18.458 19.000 0.062 0.000 0.814 232 A HN 0.480 nan 8.150 nan 0.000 0.444 233 L N -0.666 120.592 121.223 0.057 0.000 2.012 233 L HA -0.209 4.131 4.340 0.000 0.000 0.210 233 L C 2.514 179.379 176.870 -0.008 0.000 1.073 233 L CA 1.461 56.334 54.840 0.056 0.000 0.748 233 L CB -0.572 41.529 42.059 0.070 0.000 0.891 233 L HN 0.380 nan 8.230 nan 0.000 0.431 234 I N -0.322 120.253 120.570 0.008 0.000 2.163 234 I HA -0.334 3.836 4.170 0.000 0.000 0.243 234 I C 2.444 178.509 176.117 -0.085 0.000 1.085 234 I CA 1.428 62.721 61.300 -0.011 0.000 1.347 234 I CB -0.235 37.833 38.000 0.113 0.000 1.044 234 I HN 0.213 nan 8.210 nan 0.000 0.408 235 L N 0.314 121.529 121.223 -0.013 0.000 2.131 235 L HA -0.192 4.148 4.340 0.000 0.000 0.210 235 L C 2.768 179.582 176.870 -0.094 0.000 1.092 235 L CA 1.585 56.412 54.840 -0.022 0.000 0.759 235 L CB -0.579 41.504 42.059 0.040 0.000 0.903 235 L HN 0.388 nan 8.230 nan 0.000 0.435 236 S N -0.594 115.057 115.700 -0.081 0.000 2.423 236 S HA -0.229 4.241 4.470 0.000 0.000 0.231 236 S C 1.974 176.417 174.600 -0.261 0.000 1.014 236 S CA 1.072 59.236 58.200 -0.059 0.000 0.965 236 S CB -0.178 63.063 63.200 0.069 0.000 0.785 236 S HN 0.393 nan 8.310 nan 0.000 0.495 237 K N 0.458 120.497 120.400 -0.601 0.000 2.211 237 K HA 0.025 4.345 4.320 0.000 0.000 0.201 237 K C 0.086 176.006 176.600 -1.133 0.000 1.052 237 K CA 0.627 56.130 56.287 -1.307 0.000 0.973 237 K CB 0.118 31.762 32.500 -1.427 0.000 0.766 237 K HN 0.470 nan 8.250 nan 0.000 0.466 238 H N 0.262 118.932 119.070 -0.666 0.000 2.380 238 H HA 0.187 4.743 4.556 0.000 0.000 0.231 238 H C -2.273 172.804 175.328 -0.419 0.000 1.415 238 H CA -1.797 53.780 56.048 -0.785 0.000 1.433 238 H CB 1.577 30.210 29.762 -1.881 0.000 1.544 238 H HN 0.157 nan 8.280 nan 0.000 0.503 239 P HA -0.103 nan 4.420 nan 0.000 0.226 239 P C 0.904 178.226 177.300 0.037 0.000 1.153 239 P CA 0.932 64.007 63.100 -0.040 0.000 0.777 239 P CB 0.245 31.924 31.700 -0.034 0.000 0.794 240 N N -2.400 116.339 118.700 0.066 0.000 2.273 240 N HA -0.009 4.731 4.740 0.000 0.000 0.231 240 N C -0.647 175.052 175.510 0.315 0.000 1.134 240 N CA -0.631 52.508 53.050 0.147 0.000 0.856 240 N CB -0.637 37.917 38.487 0.112 0.000 1.068 240 N HN -0.051 nan 8.380 nan 0.000 0.510 241 W N 2.144 123.474 121.300 0.050 0.000 2.272 241 W HA 0.358 5.018 4.660 0.000 0.000 0.318 241 W C 0.865 177.395 176.519 0.019 0.000 1.255 241 W CA -1.041 56.319 57.345 0.025 0.000 1.200 241 W CB 0.548 30.020 29.460 0.018 0.000 1.170 241 W HN -0.021 nan 8.180 nan 0.000 0.549 242 T N 0.067 114.731 114.554 0.184 0.000 2.788 242 T HA 0.023 4.373 4.350 0.000 0.000 0.287 242 T C 1.376 176.131 174.700 0.092 0.000 1.007 242 T CA -0.275 61.885 62.100 0.099 0.000 1.005 242 T CB 0.742 69.630 68.868 0.034 0.000 1.012 242 T HN 0.450 nan 8.240 nan 0.000 0.530 243 N N 0.991 119.730 118.700 0.065 0.000 2.104 243 N HA -0.168 4.572 4.740 0.000 0.000 0.190 243 N C 1.530 177.055 175.510 0.025 0.000 1.024 243 N CA 2.035 55.117 53.050 0.053 0.000 0.853 243 N CB -1.818 36.694 38.487 0.042 0.000 1.008 243 N HN 0.690 nan 8.380 nan 0.000 0.424 244 T N 0.574 115.129 114.554 0.002 0.000 2.665 244 T HA -0.244 4.106 4.350 0.000 0.000 0.268 244 T C 1.824 176.483 174.700 -0.069 0.000 1.035 244 T CA 2.057 64.140 62.100 -0.028 0.000 1.151 244 T CB -0.354 68.492 68.868 -0.036 0.000 0.862 244 T HN 0.378 nan 8.240 nan 0.000 0.438 245 Q N 0.860 120.597 119.800 -0.105 0.000 2.079 245 Q HA -0.032 4.308 4.340 0.000 0.000 0.200 245 Q C 2.201 178.091 176.000 -0.184 0.000 0.974 245 Q CA 1.284 56.934 55.803 -0.256 0.000 0.840 245 Q CB -0.693 27.765 28.738 -0.467 0.000 0.898 245 Q HN 0.387 nan 8.270 nan 0.000 0.430 246 V N 0.869 120.797 119.914 0.023 0.000 2.295 246 V HA -0.271 3.849 4.120 0.000 0.000 0.246 246 V C 2.529 178.634 176.094 0.018 0.000 1.049 246 V CA 2.242 64.612 62.300 0.118 0.000 1.024 246 V CB -0.718 31.201 31.823 0.160 0.000 0.648 246 V HN 0.433 nan 8.190 nan 0.000 0.447 247 R N 0.934 121.433 120.500 -0.001 0.000 2.080 247 R HA -0.195 4.146 4.340 0.000 0.000 0.236 247 R C 2.634 178.902 176.300 -0.053 0.000 1.137 247 R CA 2.159 58.252 56.100 -0.013 0.000 0.943 247 R CB -0.478 29.821 30.300 -0.003 0.000 0.846 247 R HN 0.672 nan 8.270 nan 0.000 0.431 248 S N -0.201 115.447 115.700 -0.087 0.000 2.383 248 S HA -0.130 4.340 4.470 0.000 0.000 0.229 248 S C 2.037 176.514 174.600 -0.205 0.000 1.030 248 S CA 1.605 59.735 58.200 -0.116 0.000 1.002 248 S CB -0.352 62.776 63.200 -0.120 0.000 0.829 248 S HN 0.368 nan 8.310 nan 0.000 0.467 249 S N 2.290 117.813 115.700 -0.296 0.000 2.382 249 S HA 0.091 4.561 4.470 0.000 0.000 0.228 249 S C 1.818 176.207 174.600 -0.352 0.000 1.027 249 S CA 1.352 59.209 58.200 -0.571 0.000 0.991 249 S CB -0.568 62.390 63.200 -0.402 0.000 0.823 249 S HN 0.439 nan 8.310 nan 0.000 0.469 250 L N 1.087 122.219 121.223 -0.152 0.000 2.072 250 L HA -0.068 4.272 4.340 0.000 0.000 0.205 250 L C 2.575 179.418 176.870 -0.046 0.000 1.079 250 L CA 1.209 56.008 54.840 -0.069 0.000 0.752 250 L CB -0.453 41.599 42.059 -0.011 0.000 0.906 250 L HN 0.289 nan 8.230 nan 0.000 0.436 251 E N 0.083 120.259 120.200 -0.040 0.000 2.106 251 E HA -0.182 4.168 4.350 0.000 0.000 0.192 251 E C 1.523 178.146 176.600 0.038 0.000 0.984 251 E CA 1.181 57.593 56.400 0.021 0.000 0.806 251 E CB -0.105 29.605 29.700 0.016 0.000 0.750 251 E HN 0.563 nan 8.360 nan 0.000 0.458 252 N N -0.314 118.321 118.700 -0.108 0.000 2.398 252 N HA -0.036 4.705 4.740 0.000 0.000 0.188 252 N C 0.657 175.848 175.510 -0.532 0.000 1.122 252 N CA 0.895 53.796 53.050 -0.249 0.000 0.866 252 N CB 0.478 38.865 38.487 -0.168 0.000 0.970 252 N HN 0.098 nan 8.380 nan 0.000 0.462 253 T N -2.703 111.687 114.554 -0.274 0.000 3.170 253 T HA 0.050 4.400 4.350 0.000 0.000 0.288 253 T C 0.664 175.405 174.700 0.068 0.000 0.992 253 T CA -0.555 61.450 62.100 -0.158 0.000 0.909 253 T CB -0.248 68.562 68.868 -0.097 0.000 1.133 253 T HN -0.018 nan 8.240 nan 0.000 0.530 254 T N 1.047 115.719 114.554 0.196 0.000 2.855 254 T HA 0.239 4.589 4.350 0.000 0.000 0.322 254 T C 0.192 175.069 174.700 0.295 0.000 1.088 254 T CA -0.147 62.092 62.100 0.231 0.000 1.104 254 T CB 0.346 69.341 68.868 0.212 0.000 0.996 254 T HN 0.142 nan 8.240 nan 0.000 0.549 255 T N 3.952 118.604 114.554 0.162 0.000 2.727 255 T HA 0.201 4.551 4.350 0.000 0.000 0.295 255 T C 0.566 175.296 174.700 0.050 0.000 0.915 255 T CA -0.617 61.557 62.100 0.123 0.000 1.066 255 T CB 0.158 69.076 68.868 0.084 0.000 0.891 255 T HN 0.423 nan 8.240 nan 0.000 0.516 256 K N 3.999 124.394 120.400 -0.009 0.000 2.382 256 K HA 0.321 4.642 4.320 0.000 0.000 0.275 256 K C 0.291 176.829 176.600 -0.104 0.000 1.009 256 K CA -0.096 56.138 56.287 -0.088 0.000 0.970 256 K CB 1.089 33.488 32.500 -0.169 0.000 0.934 256 K HN 0.495 nan 8.250 nan 0.000 0.479 257 L N 0.301 121.423 121.223 -0.169 0.000 2.704 257 L HA 0.359 4.699 4.340 0.000 0.000 0.218 257 L C 1.376 177.978 176.870 -0.448 0.000 1.767 257 L CA -0.412 54.201 54.840 -0.378 0.000 2.905 257 L CB -0.270 41.465 42.059 -0.541 0.000 2.715 257 L HN 0.740 nan 8.230 nan 0.000 0.759 258 G N -1.147 107.157 108.800 -0.827 0.000 2.630 258 G HA2 0.059 4.019 3.960 0.000 0.000 0.223 258 G HA3 0.059 4.019 3.960 0.000 0.000 0.223 258 G C -0.849 174.091 174.900 0.066 0.000 1.434 258 G CA -0.339 44.574 45.100 -0.312 0.000 1.057 258 G HN 0.448 nan 8.290 nan 0.000 0.570 259 D N -0.412 120.133 120.400 0.243 0.000 2.488 259 D HA -0.044 4.596 4.640 0.000 0.000 0.238 259 D C 1.910 178.411 176.300 0.335 0.000 1.138 259 D CA 0.621 54.792 54.000 0.285 0.000 0.873 259 D CB 0.962 41.983 40.800 0.367 0.000 1.183 259 D HN 0.247 nan 8.370 nan 0.000 0.458 260 S N 3.582 119.403 115.700 0.202 0.000 2.442 260 S HA -0.210 4.260 4.470 0.000 0.000 0.236 260 S C 1.899 176.563 174.600 0.106 0.000 1.007 260 S CA 0.231 58.520 58.200 0.149 0.000 0.965 260 S CB -0.395 62.856 63.200 0.084 0.000 0.773 260 S HN 0.629 nan 8.310 nan 0.000 0.504 261 F N 1.591 121.494 119.950 -0.079 0.000 2.161 261 F HA -0.053 4.474 4.527 0.000 0.000 0.300 261 F C 1.641 177.192 175.800 -0.414 0.000 1.089 261 F CA 1.259 59.076 58.000 -0.305 0.000 1.282 261 F CB -0.210 38.476 39.000 -0.524 0.000 1.010 261 F HN 0.191 nan 8.300 nan 0.000 0.485 262 Y N -3.569 116.812 120.300 0.135 0.000 2.507 262 Y HA 0.095 4.646 4.550 0.000 0.000 0.263 262 Y C 0.963 176.679 175.900 -0.308 0.000 1.093 262 Y CA 0.473 58.520 58.100 -0.089 0.000 1.285 262 Y CB -0.237 38.216 38.460 -0.012 0.000 1.115 262 Y HN -0.004 nan 8.280 nan 0.000 0.533 263 Y N -0.838 119.531 120.300 0.116 0.000 2.527 263 Y HA 0.399 4.950 4.550 0.000 0.000 0.247 263 Y C 1.667 177.574 175.900 0.013 0.000 1.138 263 Y CA -0.193 57.941 58.100 0.057 0.000 1.228 263 Y CB 0.518 39.017 38.460 0.066 0.000 1.252 263 Y HN 0.104 nan 8.280 nan 0.000 0.531 264 G N 1.395 110.257 108.800 0.104 0.000 2.614 264 G HA2 -0.425 3.535 3.960 0.000 0.000 0.303 264 G HA3 -0.425 3.535 3.960 0.000 0.000 0.303 264 G C 0.994 175.944 174.900 0.082 0.000 1.270 264 G CA 0.801 45.936 45.100 0.058 0.000 0.988 264 G HN 0.386 nan 8.290 nan 0.000 0.551 265 K N 1.747 122.185 120.400 0.063 0.000 2.486 265 K HA 0.407 4.727 4.320 0.000 0.000 0.194 265 K C 1.345 177.972 176.600 0.046 0.000 1.033 265 K CA 0.971 57.286 56.287 0.046 0.000 1.004 265 K CB -0.089 32.462 32.500 0.084 0.000 0.798 265 K HN 1.747 nan 8.250 nan 0.000 0.495 266 G N 1.121 109.976 108.800 0.092 0.000 2.396 266 G HA2 -0.177 3.783 3.960 0.000 0.000 0.254 266 G HA3 -0.177 3.783 3.960 0.000 0.000 0.254 266 G C -1.711 173.250 174.900 0.101 0.000 1.248 266 G CA -0.792 44.366 45.100 0.098 0.000 1.033 266 G HN 0.076 nan 8.290 nan 0.000 0.502 267 L N 1.495 122.769 121.223 0.085 0.000 2.331 267 L HA 0.704 5.044 4.340 0.000 0.000 0.278 267 L C 1.158 178.064 176.870 0.060 0.000 1.106 267 L CA -0.544 54.337 54.840 0.068 0.000 0.824 267 L CB 0.518 42.610 42.059 0.055 0.000 1.142 267 L HN 0.910 nan 8.230 nan 0.000 0.443 268 I N 2.025 122.622 120.570 0.045 0.000 2.892 268 I HA 0.274 4.444 4.170 0.000 0.000 0.287 268 I C -0.114 176.016 176.117 0.021 0.000 1.205 268 I CA 0.108 61.431 61.300 0.038 0.000 1.409 268 I CB 0.361 38.382 38.000 0.035 0.000 1.367 268 I HN 0.775 nan 8.210 nan 0.000 0.597 269 N N 4.893 123.598 118.700 0.010 0.000 2.609 269 N HA 0.143 4.883 4.740 0.000 0.000 0.268 269 N C -0.143 175.350 175.510 -0.027 0.000 1.106 269 N CA -0.608 52.430 53.050 -0.021 0.000 0.823 269 N CB 1.820 40.283 38.487 -0.040 0.000 1.263 269 N HN 0.677 nan 8.380 nan 0.000 0.533 270 V N 3.553 123.454 119.914 -0.022 0.000 2.667 270 V HA -0.111 4.009 4.120 0.000 0.000 0.252 270 V C 2.168 178.252 176.094 -0.017 0.000 1.065 270 V CA 2.077 64.371 62.300 -0.010 0.000 1.083 270 V CB -0.281 31.541 31.823 -0.003 0.000 0.692 270 V HN 0.785 nan 8.190 nan 0.000 0.468 271 Q N 0.037 119.811 119.800 -0.044 0.000 2.030 271 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 271 Q C 2.204 178.188 176.000 -0.027 0.000 0.986 271 Q CA 2.414 58.190 55.803 -0.045 0.000 0.843 271 Q CB -0.385 28.308 28.738 -0.076 0.000 0.904 271 Q HN 0.693 nan 8.270 nan 0.000 0.420 272 A N 0.597 123.378 122.820 -0.063 0.000 1.930 272 A HA -0.045 4.275 4.320 0.000 0.000 0.217 272 A C 2.273 179.905 177.584 0.080 0.000 1.175 272 A CA 1.524 53.551 52.037 -0.016 0.000 0.627 272 A CB -0.896 18.061 19.000 -0.071 0.000 0.815 272 A HN 0.574 nan 8.150 nan 0.000 0.443 273 A N -0.278 122.555 122.820 0.022 0.000 1.972 273 A HA 0.200 4.520 4.320 0.000 0.000 0.219 273 A C 2.192 179.893 177.584 0.196 0.000 1.169 273 A CA 1.810 53.836 52.037 -0.017 0.000 0.635 273 A CB -0.679 18.306 19.000 -0.025 0.000 0.810 273 A HN 1.103 nan 8.150 nan 0.000 0.446 274 A N -1.251 121.667 122.820 0.163 0.000 2.307 274 A HA 0.261 4.581 4.320 0.000 0.000 0.218 274 A C 0.908 178.610 177.584 0.196 0.000 1.228 274 A CA -0.132 52.011 52.037 0.176 0.000 0.857 274 A CB -0.085 18.934 19.000 0.032 0.000 0.897 274 A HN 0.462 nan 8.150 nan 0.000 0.495 275 Q N -0.513 119.407 119.800 0.200 0.000 2.318 275 Q HA 0.178 4.518 4.340 0.000 0.000 0.222 275 Q C 0.646 176.672 176.000 0.043 0.000 1.003 275 Q CA -0.385 55.453 55.803 0.058 0.000 0.936 275 Q CB 0.287 29.075 28.738 0.084 0.000 1.204 275 Q HN 0.552 nan 8.270 nan 0.000 0.524 276 H N 0.240 119.288 119.070 -0.036 0.000 2.293 276 H HA -0.053 4.503 4.556 0.000 0.000 0.300 276 H C 0.112 175.027 175.328 -0.689 0.000 1.082 276 H CA 1.270 57.131 56.048 -0.311 0.000 1.308 276 H CB 0.049 29.521 29.762 -0.483 0.000 1.375 276 H HN 0.502 nan 8.280 nan 0.000 0.495 277 H N -0.323 118.689 119.070 -0.097 0.000 2.467 277 H HA 0.321 4.877 4.556 0.000 0.000 0.326 277 H C -0.357 174.887 175.328 -0.140 0.000 1.094 277 H CA -0.352 55.594 56.048 -0.171 0.000 1.253 277 H CB 0.897 30.674 29.762 0.026 0.000 1.439 277 H HN 0.311 nan 8.280 nan 0.000 0.479 278 H N 3.019 122.190 119.070 0.167 0.000 2.466 278 H HA 0.315 4.872 4.556 0.000 0.000 0.338 278 H C -0.199 175.158 175.328 0.048 0.000 1.091 278 H CA -0.855 55.209 56.048 0.028 0.000 1.207 278 H CB 1.096 30.829 29.762 -0.047 0.000 1.466 278 H HN 0.738 nan 8.280 nan 0.000 0.493 279 H N 0.292 119.403 119.070 0.067 0.000 3.017 279 H HA 0.243 4.799 4.556 0.000 0.000 0.346 279 H C -0.986 174.264 175.328 -0.130 0.000 1.286 279 H CA -0.995 55.000 56.048 -0.089 0.000 1.120 279 H CB 0.881 30.599 29.762 -0.073 0.000 1.860 279 H HN 0.616 nan 8.280 nan 0.000 0.542 280 H N 1.127 120.261 119.070 0.107 0.000 2.629 280 H HA 0.220 4.777 4.556 0.000 0.000 0.357 280 H C 0.317 175.656 175.328 0.018 0.000 1.121 280 H CA 0.214 56.310 56.048 0.079 0.000 1.406 280 H CB 0.921 30.726 29.762 0.072 0.000 1.456 280 H HN 0.543 nan 8.280 nan 0.000 0.579 281 H N 0.000 119.177 119.070 0.179 0.000 2.539 281 H HA 0.000 4.556 4.556 0.000 0.000 0.296 281 H CA 0.000 56.131 56.048 0.138 0.000 1.023 281 H CB 0.000 29.808 29.762 0.077 0.000 1.292 281 H HN 0.000 nan 8.280 nan 0.000 0.496