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 3mqh_1_E DATA FIRST_RESID -1 DATA SEQUENCE GHMATIHPTA IVDEGARIGA HSRIWHWVHI CGGAEIGEGC SLGQNVFVGN DATA SEQUENCE RVRIGNRVKI QNNVSVYDNV FLEDDVFCGP SMVFTNVYNP RAAIERKSEY DATA SEQUENCE RDTIVRQGAT LGANCTVVCG ATIGRYAFVG AGAVVNKDVP DFALVVGVPA DATA SEQUENCE RQIGWMSRHG EQLDLPLRGN AEATCPHTGE RYILTDGVCR LA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 -1 G C 0.000 174.775 174.900 -0.208 0.000 0.946 -1 G CA 0.000 45.010 45.100 -0.150 0.000 0.502 0 H N 2.883 121.817 119.070 -0.227 0.000 3.004 0 H HA 0.222 4.776 4.556 -0.003 0.000 0.316 0 H C 1.438 176.625 175.328 -0.235 0.000 1.014 0 H CA 0.315 56.257 56.048 -0.176 0.000 1.454 0 H CB 0.984 30.718 29.762 -0.047 0.000 1.472 0 H HN 0.655 nan 8.280 nan 0.000 0.571 1 M N 2.264 121.989 119.600 0.207 0.000 2.240 1 M HA 0.405 4.884 4.480 -0.003 0.000 0.333 1 M C 0.178 176.456 176.300 -0.037 0.000 1.110 1 M CA -0.663 54.647 55.300 0.017 0.000 1.173 1 M CB 0.665 33.285 32.600 0.033 0.000 1.458 1 M HN 0.496 nan 8.290 nan 0.000 0.458 2 A N 2.401 125.179 122.820 -0.070 0.000 2.587 2 A HA 0.289 4.607 4.320 -0.003 0.000 0.233 2 A C 0.436 177.957 177.584 -0.106 0.000 1.049 2 A CA 0.387 52.374 52.037 -0.083 0.000 0.754 2 A CB -0.572 18.380 19.000 -0.081 0.000 0.977 2 A HN 0.888 nan 8.150 nan 0.000 0.509 3 T N 0.437 114.902 114.554 -0.149 0.000 2.799 3 T HA 0.659 5.007 4.350 -0.003 0.000 0.286 3 T C -0.278 174.263 174.700 -0.264 0.000 0.973 3 T CA -0.378 61.598 62.100 -0.208 0.000 1.035 3 T CB 0.565 69.285 68.868 -0.247 0.000 0.932 3 T HN 0.396 nan 8.240 nan 0.000 0.469 4 I N 3.114 123.538 120.570 -0.242 0.000 2.439 4 I HA 0.237 4.406 4.170 -0.003 0.000 0.285 4 I C 0.580 176.546 176.117 -0.252 0.000 1.021 4 I CA -1.044 60.124 61.300 -0.220 0.000 1.091 4 I CB 1.410 39.326 38.000 -0.140 0.000 1.242 4 I HN 0.732 nan 8.210 nan 0.000 0.439 5 H N 8.078 126.923 119.070 -0.374 0.000 2.972 5 H HA 0.041 4.596 4.556 -0.003 0.000 0.343 5 H C -1.739 173.426 175.328 -0.272 0.000 1.054 5 H CA -0.495 55.318 56.048 -0.391 0.000 1.412 5 H CB 1.558 31.010 29.762 -0.515 0.000 1.385 5 H HN 0.345 nan 8.280 nan 0.000 0.600 6 P HA -0.109 nan 4.420 nan 0.000 0.222 6 P C 1.238 178.470 177.300 -0.115 0.000 1.147 6 P CA 1.626 64.536 63.100 -0.317 0.000 0.790 6 P CB 0.033 31.524 31.700 -0.348 0.000 0.780 7 T N -4.087 110.476 114.554 0.014 0.000 3.113 7 T HA 0.325 4.673 4.350 -0.003 0.000 0.256 7 T C 0.914 175.647 174.700 0.054 0.000 1.131 7 T CA -0.067 62.040 62.100 0.011 0.000 1.074 7 T CB -0.501 68.156 68.868 -0.351 0.000 0.944 7 T HN 0.002 nan 8.240 nan 0.000 0.516 8 A N 1.147 123.991 122.820 0.041 0.000 2.304 8 A HA 0.705 5.023 4.320 -0.003 0.000 0.271 8 A C -0.126 177.509 177.584 0.085 0.000 1.091 8 A CA -0.750 51.334 52.037 0.079 0.000 0.812 8 A CB 0.196 19.216 19.000 0.034 0.000 1.056 8 A HN 0.564 nan 8.150 nan 0.000 0.489 9 I N 1.627 122.277 120.570 0.135 0.000 2.439 9 I HA 0.274 4.442 4.170 -0.003 0.000 0.283 9 I C -1.041 175.189 176.117 0.189 0.000 1.023 9 I CA -0.468 60.913 61.300 0.135 0.000 1.100 9 I CB 1.892 39.954 38.000 0.102 0.000 1.238 9 I HN 0.243 nan 8.210 nan 0.000 0.445 10 V N 5.178 125.152 119.914 0.100 0.000 2.313 10 V HA 0.270 4.388 4.120 -0.003 0.000 0.278 10 V C -0.174 175.959 176.094 0.065 0.000 1.017 10 V CA -0.717 61.621 62.300 0.063 0.000 0.823 10 V CB 1.266 33.091 31.823 0.002 0.000 1.010 10 V HN 0.554 nan 8.190 nan 0.000 0.443 11 D N 3.047 123.500 120.400 0.090 0.000 2.372 11 D HA 0.097 4.735 4.640 -0.003 0.000 0.243 11 D C 0.464 176.786 176.300 0.035 0.000 1.121 11 D CA -0.042 54.010 54.000 0.088 0.000 0.898 11 D CB 0.986 41.865 40.800 0.132 0.000 1.202 11 D HN 0.687 nan 8.370 nan 0.000 0.428 12 E N 0.074 120.293 120.200 0.031 0.000 2.529 12 E HA 0.136 4.484 4.350 -0.003 0.000 0.259 12 E C 0.878 177.483 176.600 0.008 0.000 0.966 12 E CA 0.646 57.054 56.400 0.014 0.000 0.937 12 E CB 0.092 29.801 29.700 0.015 0.000 0.923 12 E HN 0.634 nan 8.360 nan 0.000 0.468 13 G N 2.581 111.380 108.800 -0.002 0.000 2.259 13 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.217 13 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.217 13 G C 0.263 175.152 174.900 -0.018 0.000 1.001 13 G CA -0.062 45.034 45.100 -0.007 0.000 0.627 13 G HN 0.928 nan 8.290 nan 0.000 0.501 14 A N 0.630 123.435 122.820 -0.025 0.000 2.462 14 A HA 0.696 5.014 4.320 -0.003 0.000 0.243 14 A C 0.585 178.145 177.584 -0.040 0.000 1.076 14 A CA 0.410 52.421 52.037 -0.043 0.000 0.773 14 A CB 0.210 19.176 19.000 -0.058 0.000 1.010 14 A HN 0.512 nan 8.150 nan 0.000 0.493 15 R N 1.191 121.665 120.500 -0.044 0.000 2.343 15 R HA 0.581 4.919 4.340 -0.003 0.000 0.320 15 R C -1.264 175.008 176.300 -0.047 0.000 0.956 15 R CA -0.097 55.979 56.100 -0.040 0.000 0.836 15 R CB 1.305 31.587 30.300 -0.031 0.000 1.151 15 R HN 0.684 nan 8.270 nan 0.000 0.450 16 I N 1.920 122.461 120.570 -0.048 0.000 2.447 16 I HA 0.322 4.490 4.170 -0.003 0.000 0.287 16 I C 0.733 176.820 176.117 -0.049 0.000 1.023 16 I CA -0.819 60.450 61.300 -0.051 0.000 1.083 16 I CB 2.153 40.117 38.000 -0.059 0.000 1.245 16 I HN 0.645 nan 8.210 nan 0.000 0.434 17 G N 3.825 112.601 108.800 -0.040 0.000 2.606 17 G HA2 0.516 4.474 3.960 -0.003 0.000 0.252 17 G HA3 0.516 4.474 3.960 -0.003 0.000 0.252 17 G C 0.198 175.058 174.900 -0.066 0.000 1.206 17 G CA -0.384 44.690 45.100 -0.043 0.000 0.861 17 G HN 0.807 nan 8.290 nan 0.000 0.561 18 A N 0.087 122.836 122.820 -0.118 0.000 2.555 18 A HA 0.383 4.702 4.320 -0.003 0.000 0.233 18 A C 1.027 178.491 177.584 -0.202 0.000 1.060 18 A CA 0.855 52.726 52.037 -0.277 0.000 0.759 18 A CB -0.239 18.475 19.000 -0.477 0.000 0.995 18 A HN 1.355 nan 8.150 nan 0.000 0.506 19 H N -0.550 118.527 119.070 0.012 0.000 3.642 19 H HA -0.135 4.419 4.556 -0.003 0.000 0.185 19 H C 0.476 175.799 175.328 -0.009 0.000 0.992 19 H CA 0.765 56.817 56.048 0.006 0.000 1.216 19 H CB -2.070 27.704 29.762 0.020 0.000 1.055 19 H HN 0.596 nan 8.280 nan 0.000 0.351 20 S N 0.656 116.383 115.700 0.046 0.000 2.603 20 S HA 0.562 5.030 4.470 -0.003 0.000 0.268 20 S C 0.849 175.423 174.600 -0.044 0.000 1.317 20 S CA -0.539 57.669 58.200 0.013 0.000 1.012 20 S CB 1.511 64.703 63.200 -0.014 0.000 0.926 20 S HN 0.236 nan 8.310 nan 0.000 0.539 21 R N 1.349 121.815 120.500 -0.058 0.000 2.502 21 R HA 0.493 4.831 4.340 -0.003 0.000 0.300 21 R C -1.329 174.821 176.300 -0.249 0.000 0.984 21 R CA -0.571 55.401 56.100 -0.213 0.000 0.882 21 R CB 1.107 31.333 30.300 -0.123 0.000 1.180 21 R HN 0.371 nan 8.270 nan 0.000 0.444 22 I N 2.685 123.029 120.570 -0.376 0.000 2.389 22 I HA 0.323 4.491 4.170 -0.003 0.000 0.288 22 I C -0.217 175.701 176.117 -0.332 0.000 0.999 22 I CA -1.042 60.124 61.300 -0.222 0.000 1.129 22 I CB 0.844 38.763 38.000 -0.135 0.000 1.288 22 I HN 0.581 nan 8.210 nan 0.000 0.444 23 W N 3.737 125.019 121.300 -0.030 0.000 2.342 23 W HA 0.334 4.992 4.660 -0.003 0.000 0.530 23 W C 0.421 176.845 176.519 -0.159 0.000 1.880 23 W CA -0.280 57.013 57.345 -0.087 0.000 2.052 23 W CB 0.004 29.470 29.460 0.010 0.000 2.206 23 W HN 0.328 nan 8.180 nan 0.000 0.741 24 H N 0.595 119.634 119.070 -0.052 0.000 2.964 24 H HA -0.052 4.502 4.556 -0.003 0.000 0.328 24 H C -0.272 174.999 175.328 -0.095 0.000 1.030 24 H CA 0.103 55.850 56.048 -0.502 0.000 1.445 24 H CB -0.191 29.012 29.762 -0.931 0.000 1.449 24 H HN 0.282 nan 8.280 nan 0.000 0.581 25 W N 0.643 122.043 121.300 0.167 0.000 5.538 25 W HA -0.211 4.448 4.660 -0.002 0.000 0.377 25 W C -1.059 175.546 176.519 0.144 0.000 1.406 25 W CA 0.155 57.584 57.345 0.140 0.000 0.940 25 W CB -2.363 27.167 29.460 0.117 0.000 2.536 25 W HN 0.235 nan 8.180 nan 0.000 1.504 26 V N 0.615 120.689 119.914 0.267 0.000 2.649 26 V HA 0.220 4.338 4.120 -0.003 0.000 0.292 26 V C 0.783 177.031 176.094 0.256 0.000 1.055 26 V CA -0.067 62.365 62.300 0.219 0.000 1.023 26 V CB 1.670 33.571 31.823 0.130 0.000 0.992 26 V HN 0.173 nan 8.190 nan 0.000 0.480 27 H N 5.261 124.420 119.070 0.147 0.000 2.589 27 H HA 0.576 5.130 4.556 -0.003 0.000 0.335 27 H C -1.275 174.038 175.328 -0.024 0.000 1.019 27 H CA -0.902 55.223 56.048 0.128 0.000 1.213 27 H CB 1.334 31.247 29.762 0.252 0.000 1.472 27 H HN 0.540 nan 8.280 nan 0.000 0.508 28 I N 5.410 125.825 120.570 -0.259 0.000 2.406 28 I HA 0.163 4.331 4.170 -0.003 0.000 0.290 28 I C 0.162 176.018 176.117 -0.435 0.000 0.999 28 I CA -0.620 60.426 61.300 -0.423 0.000 1.124 28 I CB 1.422 39.297 38.000 -0.208 0.000 1.289 28 I HN 0.567 nan 8.210 nan 0.000 0.441 29 C N 3.659 122.648 119.300 -0.517 0.000 2.580 29 C HA 0.237 4.695 4.460 -0.003 0.000 0.371 29 C C 1.990 176.907 174.990 -0.122 0.000 1.308 29 C CA -0.235 58.632 59.018 -0.252 0.000 2.428 29 C CB 0.818 28.438 27.740 -0.200 0.000 2.529 29 C HN 1.024 nan 8.230 nan 0.000 0.657 30 G N 0.552 109.332 108.800 -0.033 0.000 2.534 30 G HA2 0.070 4.028 3.960 -0.003 0.000 0.217 30 G HA3 0.070 4.028 3.960 -0.003 0.000 0.217 30 G C 1.435 176.319 174.900 -0.028 0.000 1.128 30 G CA 0.888 45.977 45.100 -0.018 0.000 0.784 30 G HN 0.971 nan 8.290 nan 0.000 0.542 31 G N 0.146 108.926 108.800 -0.034 0.000 2.777 31 G HA2 0.391 4.349 3.960 -0.003 0.000 0.211 31 G HA3 0.391 4.349 3.960 -0.003 0.000 0.211 31 G C 0.859 175.732 174.900 -0.046 0.000 1.149 31 G CA 0.621 45.705 45.100 -0.026 0.000 0.785 31 G HN 0.629 nan 8.290 nan 0.000 0.536 32 A N 0.432 123.200 122.820 -0.087 0.000 2.498 32 A HA 0.514 4.832 4.320 -0.003 0.000 0.239 32 A C -0.134 177.405 177.584 -0.075 0.000 1.068 32 A CA 0.031 52.002 52.037 -0.110 0.000 0.766 32 A CB 0.251 19.147 19.000 -0.174 0.000 1.003 32 A HN 0.387 nan 8.150 nan 0.000 0.497 33 E N 1.053 121.216 120.200 -0.063 0.000 2.191 33 E HA 0.563 4.911 4.350 -0.003 0.000 0.263 33 E C -1.330 175.240 176.600 -0.050 0.000 0.881 33 E CA -0.079 56.296 56.400 -0.042 0.000 0.757 33 E CB 1.828 31.521 29.700 -0.013 0.000 1.147 33 E HN 0.575 nan 8.360 nan 0.000 0.414 34 I N 2.005 122.545 120.570 -0.050 0.000 2.545 34 I HA 0.404 4.572 4.170 -0.003 0.000 0.292 34 I C 0.750 176.850 176.117 -0.029 0.000 1.040 34 I CA -0.733 60.538 61.300 -0.048 0.000 1.068 34 I CB 1.990 39.952 38.000 -0.064 0.000 1.251 34 I HN 0.589 nan 8.210 nan 0.000 0.424 35 G N 4.170 112.961 108.800 -0.016 0.000 2.504 35 G HA2 0.323 4.281 3.960 -0.003 0.000 0.257 35 G HA3 0.323 4.281 3.960 -0.003 0.000 0.257 35 G C -0.338 174.567 174.900 0.008 0.000 1.451 35 G CA -0.431 44.668 45.100 -0.001 0.000 1.059 35 G HN 0.615 nan 8.290 nan 0.000 0.550 36 E N -0.592 119.626 120.200 0.030 0.000 2.313 36 E HA 0.413 4.761 4.350 -0.003 0.000 0.272 36 E C 0.768 177.419 176.600 0.085 0.000 1.038 36 E CA 0.342 56.779 56.400 0.063 0.000 0.863 36 E CB 1.172 30.934 29.700 0.103 0.000 1.060 36 E HN 0.882 nan 8.360 nan 0.000 0.402 37 G N 1.862 110.734 108.800 0.120 0.000 2.179 37 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.257 37 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.257 37 G C 0.257 175.202 174.900 0.074 0.000 1.010 37 G CA 0.036 45.203 45.100 0.112 0.000 0.736 37 G HN 0.533 nan 8.290 nan 0.000 0.513 38 C N -0.287 119.044 119.300 0.052 0.000 2.500 38 C HA 0.805 5.263 4.460 -0.003 0.000 0.367 38 C C 1.112 176.133 174.990 0.052 0.000 1.283 38 C CA 0.400 59.440 59.018 0.036 0.000 2.456 38 C CB 1.558 29.302 27.740 0.007 0.000 2.457 38 C HN 0.712 nan 8.230 nan 0.000 0.632 39 S N 0.779 116.514 115.700 0.058 0.000 2.594 39 S HA 0.748 5.216 4.470 -0.003 0.000 0.296 39 S C -1.474 173.183 174.600 0.094 0.000 1.124 39 S CA -0.459 57.813 58.200 0.120 0.000 1.011 39 S CB 0.398 63.693 63.200 0.158 0.000 1.016 39 S HN 0.490 nan 8.310 nan 0.000 0.485 40 L N 4.518 125.833 121.223 0.154 0.000 2.343 40 L HA 0.632 4.970 4.340 -0.003 0.000 0.278 40 L C 0.935 177.948 176.870 0.238 0.000 0.996 40 L CA -0.019 54.890 54.840 0.115 0.000 0.831 40 L CB 1.401 43.489 42.059 0.048 0.000 1.232 40 L HN 0.810 nan 8.230 nan 0.000 0.413 41 G N 1.452 110.335 108.800 0.138 0.000 2.553 41 G HA2 0.213 4.171 3.960 -0.003 0.000 0.278 41 G HA3 0.213 4.171 3.960 -0.003 0.000 0.278 41 G C -0.389 174.607 174.900 0.161 0.000 1.349 41 G CA -0.485 44.688 45.100 0.122 0.000 1.037 41 G HN 0.590 nan 8.290 nan 0.000 0.508 42 Q N -0.513 119.367 119.800 0.133 0.000 2.283 42 Q HA -0.059 4.279 4.340 -0.003 0.000 0.301 42 Q C 0.862 176.975 176.000 0.188 0.000 1.063 42 Q CA 1.013 56.932 55.803 0.195 0.000 0.952 42 Q CB -0.000 28.820 28.738 0.137 0.000 1.166 42 Q HN 0.729 nan 8.270 nan 0.000 0.381 43 N N 1.477 120.330 118.700 0.256 0.000 2.800 43 N HA -0.193 4.545 4.740 -0.003 0.000 0.250 43 N C -1.227 174.384 175.510 0.168 0.000 1.078 43 N CA 0.841 54.024 53.050 0.221 0.000 0.804 43 N CB -1.144 37.440 38.487 0.162 0.000 1.135 43 N HN 0.310 nan 8.380 nan 0.000 0.565 44 V N 0.784 120.785 119.914 0.144 0.000 2.963 44 V HA 0.267 4.386 4.120 -0.003 0.000 0.306 44 V C 0.486 176.670 176.094 0.150 0.000 1.077 44 V CA 0.593 62.953 62.300 0.100 0.000 1.124 44 V CB 0.418 32.271 31.823 0.050 0.000 0.987 44 V HN 0.265 nan 8.190 nan 0.000 0.487 45 F N 4.254 124.172 119.950 -0.054 0.000 2.540 45 F HA 0.737 5.262 4.527 -0.003 0.000 0.317 45 F C -0.695 175.004 175.800 -0.169 0.000 1.104 45 F CA -0.639 57.309 58.000 -0.086 0.000 0.913 45 F CB 1.807 40.757 39.000 -0.083 0.000 1.170 45 F HN 0.205 nan 8.300 nan 0.000 0.450 46 V N 5.523 124.672 119.914 -1.275 0.000 2.577 46 V HA 0.662 4.780 4.120 -0.003 0.000 0.303 46 V C 0.415 175.739 176.094 -1.282 0.000 1.042 46 V CA -0.511 61.190 62.300 -0.999 0.000 0.872 46 V CB 1.161 32.669 31.823 -0.525 0.000 0.998 46 V HN 1.061 nan 8.190 nan 0.000 0.423 47 G N 2.336 110.667 108.800 -0.781 0.000 2.535 47 G HA2 0.187 4.145 3.960 -0.003 0.000 0.282 47 G HA3 0.187 4.145 3.960 -0.003 0.000 0.282 47 G C 0.667 175.431 174.900 -0.226 0.000 1.350 47 G CA -0.354 44.546 45.100 -0.333 0.000 1.039 47 G HN 0.628 nan 8.290 nan 0.000 0.509 48 N N -0.556 118.103 118.700 -0.068 0.000 2.135 48 N HA -0.067 4.671 4.740 -0.003 0.000 0.186 48 N C 1.420 176.906 175.510 -0.040 0.000 1.027 48 N CA 0.557 53.580 53.050 -0.045 0.000 0.849 48 N CB 0.077 38.576 38.487 0.020 0.000 1.002 48 N HN 0.348 nan 8.380 nan 0.000 0.425 49 R N 1.499 121.988 120.500 -0.018 0.000 4.071 49 R HA 0.272 4.611 4.340 -0.003 0.000 0.220 49 R C -1.362 174.844 176.300 -0.156 0.000 1.614 49 R CA -0.010 56.088 56.100 -0.004 0.000 1.505 49 R CB -0.263 30.080 30.300 0.071 0.000 1.384 49 R HN -0.161 nan 8.270 nan 0.000 0.758 50 V N 2.772 122.590 119.914 -0.161 0.000 2.686 50 V HA 0.473 4.591 4.120 -0.003 0.000 0.306 50 V C -0.372 175.644 176.094 -0.130 0.000 1.065 50 V CA -0.881 61.242 62.300 -0.295 0.000 0.894 50 V CB 2.182 33.828 31.823 -0.296 0.000 1.004 50 V HN 0.491 nan 8.190 nan 0.000 0.424 51 R N 4.647 125.112 120.500 -0.058 0.000 2.480 51 R HA 0.748 5.086 4.340 -0.003 0.000 0.306 51 R C -1.385 174.915 176.300 0.000 0.000 0.958 51 R CA -0.602 55.534 56.100 0.059 0.000 0.861 51 R CB 2.439 32.883 30.300 0.240 0.000 1.171 51 R HN 0.584 nan 8.270 nan 0.000 0.445 52 I N 1.628 122.178 120.570 -0.034 0.000 2.436 52 I HA 0.328 4.496 4.170 -0.003 0.000 0.289 52 I C 0.898 177.005 176.117 -0.017 0.000 1.010 52 I CA -0.568 60.704 61.300 -0.046 0.000 1.098 52 I CB 2.169 40.120 38.000 -0.082 0.000 1.266 52 I HN 0.714 nan 8.210 nan 0.000 0.434 53 G N 5.032 113.828 108.800 -0.006 0.000 2.514 53 G HA2 0.151 4.110 3.960 -0.003 0.000 0.245 53 G HA3 0.151 4.110 3.960 -0.003 0.000 0.245 53 G C -0.072 174.832 174.900 0.007 0.000 1.488 53 G CA -0.478 44.624 45.100 0.004 0.000 1.063 53 G HN 0.589 nan 8.290 nan 0.000 0.557 54 N N -0.086 118.624 118.700 0.018 0.000 2.498 54 N HA 0.277 5.015 4.740 -0.003 0.000 0.287 54 N C 0.579 176.110 175.510 0.035 0.000 1.097 54 N CA -0.353 52.715 53.050 0.030 0.000 0.973 54 N CB 1.518 40.029 38.487 0.040 0.000 1.153 54 N HN 0.667 nan 8.380 nan 0.000 0.472 55 R N -0.256 120.271 120.500 0.044 0.000 3.531 55 R HA -0.150 4.189 4.340 -0.003 0.000 0.280 55 R C -1.346 174.983 176.300 0.049 0.000 1.130 55 R CA 0.105 56.238 56.100 0.055 0.000 0.757 55 R CB -1.643 28.696 30.300 0.063 0.000 1.218 55 R HN 0.349 nan 8.270 nan 0.000 0.454 56 V N 1.832 121.761 119.914 0.026 0.000 2.461 56 V HA 0.203 4.321 4.120 -0.003 0.000 0.275 56 V C 0.639 176.724 176.094 -0.016 0.000 1.047 56 V CA 0.173 62.475 62.300 0.005 0.000 0.955 56 V CB 1.507 33.321 31.823 -0.016 0.000 0.988 56 V HN 0.143 nan 8.190 nan 0.000 0.471 57 K N 6.147 126.514 120.400 -0.055 0.000 2.293 57 K HA 0.619 4.937 4.320 -0.003 0.000 0.267 57 K C -1.004 175.385 176.600 -0.351 0.000 1.010 57 K CA -0.319 55.881 56.287 -0.145 0.000 0.875 57 K CB 1.679 34.135 32.500 -0.074 0.000 1.106 57 K HN 0.539 nan 8.250 nan 0.000 0.450 58 I N 3.806 124.240 120.570 -0.227 0.000 2.382 58 I HA 0.129 4.297 4.170 -0.003 0.000 0.286 58 I C 0.180 176.183 176.117 -0.190 0.000 1.002 58 I CA -0.951 60.217 61.300 -0.220 0.000 1.135 58 I CB 1.430 39.372 38.000 -0.098 0.000 1.288 58 I HN 0.391 nan 8.210 nan 0.000 0.448 59 Q N 3.747 123.393 119.800 -0.256 0.000 2.414 59 Q HA 0.276 4.614 4.340 -0.003 0.000 0.206 59 Q C -0.215 175.736 176.000 -0.081 0.000 1.058 59 Q CA -0.547 55.159 55.803 -0.162 0.000 1.025 59 Q CB 0.343 28.984 28.738 -0.162 0.000 1.196 59 Q HN 0.413 nan 8.270 nan 0.000 0.586 60 N N 2.068 120.736 118.700 -0.053 0.000 2.345 60 N HA -0.067 4.672 4.740 -0.003 0.000 0.243 60 N C -0.043 175.461 175.510 -0.010 0.000 1.246 60 N CA 0.359 53.401 53.050 -0.013 0.000 0.863 60 N CB 0.028 38.506 38.487 -0.014 0.000 1.096 60 N HN 0.443 nan 8.380 nan 0.000 0.446 61 N N -1.809 116.902 118.700 0.019 0.000 2.776 61 N HA -0.160 4.579 4.740 -0.003 0.000 0.250 61 N C -1.280 174.227 175.510 -0.005 0.000 1.112 61 N CA 0.396 53.455 53.050 0.015 0.000 0.733 61 N CB -1.488 37.000 38.487 0.002 0.000 1.097 61 N HN 0.213 nan 8.380 nan 0.000 0.558 62 V N 0.790 120.700 119.914 -0.007 0.000 2.394 62 V HA 0.338 4.456 4.120 -0.003 0.000 0.282 62 V C 0.547 176.639 176.094 -0.004 0.000 1.031 62 V CA -0.433 61.857 62.300 -0.017 0.000 0.881 62 V CB 1.924 33.733 31.823 -0.022 0.000 0.982 62 V HN 0.162 nan 8.190 nan 0.000 0.451 63 S N 4.144 119.809 115.700 -0.058 0.000 2.423 63 S HA 0.374 4.842 4.470 -0.003 0.000 0.317 63 S C -0.128 174.266 174.600 -0.343 0.000 1.065 63 S CA -0.456 57.606 58.200 -0.230 0.000 1.111 63 S CB 1.163 64.042 63.200 -0.535 0.000 0.968 63 S HN 0.471 nan 8.310 nan 0.000 0.474 64 V N 5.609 125.366 119.914 -0.261 0.000 2.322 64 V HA 0.244 4.362 4.120 -0.003 0.000 0.258 64 V C -0.534 175.359 176.094 -0.335 0.000 1.074 64 V CA -0.582 61.526 62.300 -0.320 0.000 0.909 64 V CB -1.073 30.547 31.823 -0.339 0.000 1.090 64 V HN 0.679 nan 8.190 nan 0.000 0.486 65 Y N 1.170 121.422 120.300 -0.080 0.000 2.299 65 Y HA 0.265 4.813 4.550 -0.003 0.000 0.335 65 Y C 1.093 176.856 175.900 -0.228 0.000 1.287 65 Y CA -1.082 56.981 58.100 -0.062 0.000 1.424 65 Y CB 0.264 38.682 38.460 -0.070 0.000 1.326 65 Y HN 0.535 nan 8.280 nan 0.000 0.567 66 D N 1.232 121.655 120.400 0.039 0.000 2.583 66 D HA -0.058 4.580 4.640 -0.003 0.000 0.232 66 D C 0.276 176.458 176.300 -0.196 0.000 1.128 66 D CA 1.136 55.094 54.000 -0.069 0.000 0.859 66 D CB -0.021 40.849 40.800 0.117 0.000 1.169 66 D HN 0.609 nan 8.370 nan 0.000 0.481 67 N N -0.785 117.741 118.700 -0.290 0.000 2.967 67 N HA -0.155 4.583 4.740 -0.003 0.000 0.241 67 N C -0.983 174.159 175.510 -0.613 0.000 0.983 67 N CA 0.475 53.336 53.050 -0.315 0.000 0.918 67 N CB -0.868 37.646 38.487 0.045 0.000 1.109 67 N HN 0.169 nan 8.380 nan 0.000 0.567 68 V N 1.007 120.450 119.914 -0.784 0.000 2.439 68 V HA 0.546 4.664 4.120 -0.003 0.000 0.282 68 V C -0.111 175.348 176.094 -1.059 0.000 1.039 68 V CA -0.108 61.728 62.300 -0.773 0.000 0.913 68 V CB 0.622 31.948 31.823 -0.827 0.000 0.983 68 V HN 0.087 nan 8.190 nan 0.000 0.460 69 F N 5.044 124.875 119.950 -0.198 0.000 2.507 69 F HA 0.619 5.144 4.527 -0.003 0.000 0.328 69 F C -0.196 175.522 175.800 -0.137 0.000 1.136 69 F CA -0.661 57.255 58.000 -0.139 0.000 0.930 69 F CB 1.492 40.443 39.000 -0.082 0.000 1.166 69 F HN 0.169 nan 8.300 nan 0.000 0.436 70 L N 3.659 124.877 121.223 -0.008 0.000 2.305 70 L HA 0.480 4.818 4.340 -0.003 0.000 0.284 70 L C 0.210 177.084 176.870 0.007 0.000 1.013 70 L CA -0.675 54.152 54.840 -0.021 0.000 0.819 70 L CB 1.529 43.548 42.059 -0.067 0.000 1.227 70 L HN 0.617 nan 8.230 nan 0.000 0.417 71 E N 1.326 121.529 120.200 0.005 0.000 2.620 71 E HA 0.101 4.450 4.350 -0.003 0.000 0.255 71 E C -0.780 175.810 176.600 -0.017 0.000 1.346 71 E CA -0.778 55.618 56.400 -0.006 0.000 1.013 71 E CB 0.739 30.426 29.700 -0.022 0.000 1.131 71 E HN 0.453 nan 8.360 nan 0.000 0.608 72 D N 1.134 121.526 120.400 -0.013 0.000 2.400 72 D HA -0.004 4.634 4.640 -0.003 0.000 0.238 72 D C -0.237 176.052 176.300 -0.018 0.000 1.157 72 D CA 0.523 54.522 54.000 -0.001 0.000 0.889 72 D CB 0.298 41.108 40.800 0.016 0.000 1.199 72 D HN 0.324 nan 8.370 nan 0.000 0.436 73 D N -0.873 119.534 120.400 0.011 0.000 3.076 73 D HA -0.156 4.483 4.640 -0.003 0.000 0.218 73 D C -0.403 175.905 176.300 0.013 0.000 1.156 73 D CA 0.399 54.416 54.000 0.028 0.000 0.921 73 D CB -1.384 39.441 40.800 0.041 0.000 1.113 73 D HN 0.081 nan 8.370 nan 0.000 0.418 74 V N 0.456 120.373 119.914 0.004 0.000 2.686 74 V HA 0.346 4.465 4.120 -0.003 0.000 0.295 74 V C 0.352 176.497 176.094 0.085 0.000 1.055 74 V CA -0.269 62.043 62.300 0.020 0.000 1.050 74 V CB 1.140 32.966 31.823 0.004 0.000 0.984 74 V HN 0.139 nan 8.190 nan 0.000 0.482 75 F N 4.359 124.277 119.950 -0.052 0.000 2.449 75 F HA 0.509 5.033 4.527 -0.004 0.000 0.342 75 F C -0.106 175.656 175.800 -0.064 0.000 1.127 75 F CA -0.511 57.459 58.000 -0.051 0.000 0.975 75 F CB 0.893 39.851 39.000 -0.070 0.000 1.146 75 F HN 0.417 nan 8.300 nan 0.000 0.444 76 C N 5.529 124.572 119.300 -0.429 0.000 2.251 76 C HA 0.656 5.115 4.460 -0.003 0.000 0.323 76 C C 0.991 175.728 174.990 -0.422 0.000 1.241 76 C CA -0.826 58.031 59.018 -0.269 0.000 1.601 76 C CB -0.223 27.438 27.740 -0.132 0.000 2.251 76 C HN 1.041 nan 8.230 nan 0.000 0.488 77 G N 4.226 112.948 108.800 -0.130 0.000 2.651 77 G HA2 0.467 4.425 3.960 -0.003 0.000 0.260 77 G HA3 0.467 4.425 3.960 -0.003 0.000 0.260 77 G C -2.488 172.371 174.900 -0.068 0.000 1.216 77 G CA -0.654 44.454 45.100 0.012 0.000 0.913 77 G HN 0.530 nan 8.290 nan 0.000 0.535 78 P HA 0.059 nan 4.420 nan 0.000 0.264 78 P C 0.190 177.462 177.300 -0.047 0.000 1.193 78 P CA 0.520 63.598 63.100 -0.037 0.000 0.763 78 P CB 1.023 32.717 31.700 -0.009 0.000 0.810 79 S N -1.049 114.618 115.700 -0.055 0.000 3.476 79 S HA -0.221 4.247 4.470 -0.003 0.000 0.309 79 S C 0.696 175.245 174.600 -0.084 0.000 1.222 79 S CA 1.297 59.465 58.200 -0.054 0.000 0.922 79 S CB -2.095 61.084 63.200 -0.035 0.000 1.023 79 S HN 0.753 nan 8.310 nan 0.000 0.591 80 M N -0.313 119.211 119.600 -0.126 0.000 2.198 80 M HA 0.659 5.137 4.480 -0.003 0.000 0.315 80 M C -0.256 175.891 176.300 -0.255 0.000 1.134 80 M CA -0.168 55.012 55.300 -0.201 0.000 1.171 80 M CB 0.372 32.819 32.600 -0.255 0.000 1.413 80 M HN -0.028 nan 8.290 nan 0.000 0.467 81 V N 2.555 122.283 119.914 -0.311 0.000 2.525 81 V HA 0.538 4.656 4.120 -0.003 0.000 0.299 81 V C -0.960 174.964 176.094 -0.284 0.000 1.034 81 V CA -0.412 61.764 62.300 -0.206 0.000 0.863 81 V CB 1.105 32.885 31.823 -0.073 0.000 0.999 81 V HN 0.791 nan 8.190 nan 0.000 0.423 82 F N 2.319 122.287 119.950 0.030 0.000 2.408 82 F HA 0.802 5.327 4.527 -0.003 0.000 0.325 82 F C 0.874 176.777 175.800 0.170 0.000 1.082 82 F CA -0.345 57.693 58.000 0.063 0.000 1.032 82 F CB 2.049 41.063 39.000 0.023 0.000 1.259 82 F HN 0.577 nan 8.300 nan 0.000 0.503 83 T N -1.949 112.802 114.554 0.329 0.000 2.887 83 T HA 0.454 4.803 4.350 -0.003 0.000 0.292 83 T C -0.336 174.398 174.700 0.056 0.000 1.087 83 T CA -0.718 61.475 62.100 0.156 0.000 1.009 83 T CB 1.939 70.855 68.868 0.080 0.000 1.203 83 T HN 0.601 nan 8.240 nan 0.000 0.518 84 N N -1.031 117.600 118.700 -0.115 0.000 2.075 84 N HA 0.186 4.924 4.740 -0.003 0.000 0.226 84 N C -0.771 174.695 175.510 -0.074 0.000 1.343 84 N CA -0.177 52.751 53.050 -0.205 0.000 0.881 84 N CB 0.533 38.653 38.487 -0.611 0.000 1.100 84 N HN 0.457 nan 8.380 nan 0.000 0.495 85 V N 2.132 122.036 119.914 -0.017 0.000 2.448 85 V HA 0.259 4.377 4.120 -0.003 0.000 0.295 85 V C 0.313 176.488 176.094 0.135 0.000 1.025 85 V CA -0.831 61.542 62.300 0.121 0.000 0.859 85 V CB 1.379 33.279 31.823 0.127 0.000 0.988 85 V HN 0.171 nan 8.190 nan 0.000 0.431 86 Y N 4.806 125.131 120.300 0.041 0.000 2.200 86 Y HA -0.102 4.447 4.550 -0.002 0.000 0.290 86 Y C 1.471 177.384 175.900 0.022 0.000 1.137 86 Y CA 1.852 59.971 58.100 0.031 0.000 1.163 86 Y CB 0.532 39.015 38.460 0.038 0.000 0.988 86 Y HN 0.796 nan 8.280 nan 0.000 0.518 87 N N -0.011 118.765 118.700 0.127 0.000 2.723 87 N HA 0.226 4.964 4.740 -0.003 0.000 0.290 87 N C -3.348 172.184 175.510 0.036 0.000 1.882 87 N CA -1.660 51.413 53.050 0.039 0.000 0.851 87 N CB 0.076 38.637 38.487 0.123 0.000 1.234 87 N HN 0.068 nan 8.380 nan 0.000 0.491 88 P HA 0.267 nan 4.420 nan 0.000 0.271 88 P C -0.471 176.831 177.300 0.004 0.000 1.218 88 P CA -0.127 62.981 63.100 0.013 0.000 0.780 88 P CB 1.042 32.738 31.700 -0.008 0.000 0.901 89 R N 1.399 121.905 120.500 0.009 0.000 2.533 89 R HA 0.410 4.748 4.340 -0.003 0.000 0.288 89 R C 0.839 177.140 176.300 0.002 0.000 1.039 89 R CA -0.712 55.390 56.100 0.003 0.000 0.909 89 R CB 1.853 32.158 30.300 0.008 0.000 1.195 89 R HN 0.503 nan 8.270 nan 0.000 0.438 90 A N 2.170 124.987 122.820 -0.004 0.000 1.978 90 A HA -0.135 4.183 4.320 -0.003 0.000 0.220 90 A C 1.725 179.307 177.584 -0.002 0.000 1.170 90 A CA 2.102 54.136 52.037 -0.005 0.000 0.636 90 A CB -0.147 18.847 19.000 -0.009 0.000 0.810 90 A HN 0.724 nan 8.150 nan 0.000 0.448 91 A N -0.973 121.846 122.820 -0.001 0.000 2.119 91 A HA 0.313 4.631 4.320 -0.003 0.000 0.217 91 A C 0.833 178.417 177.584 0.001 0.000 1.153 91 A CA 0.505 52.542 52.037 -0.001 0.000 0.692 91 A CB -0.266 18.733 19.000 -0.000 0.000 0.799 91 A HN 0.430 nan 8.150 nan 0.000 0.458 92 I N 0.583 121.156 120.570 0.004 0.000 2.437 92 I HA 0.151 4.319 4.170 -0.003 0.000 0.279 92 I C -0.157 175.964 176.117 0.007 0.000 1.028 92 I CA -0.419 60.884 61.300 0.005 0.000 1.142 92 I CB 1.472 39.478 38.000 0.010 0.000 1.266 92 I HN 0.255 nan 8.210 nan 0.000 0.461 93 E N 6.719 126.919 120.200 0.000 0.000 2.415 93 E HA 0.091 4.439 4.350 -0.003 0.000 0.260 93 E C 0.141 176.736 176.600 -0.009 0.000 1.016 93 E CA 0.076 56.475 56.400 -0.002 0.000 0.924 93 E CB 0.614 30.308 29.700 -0.010 0.000 0.961 93 E HN 0.501 nan 8.360 nan 0.000 0.459 94 R N 3.832 124.336 120.500 0.006 0.000 2.613 94 R HA 0.107 4.445 4.340 -0.003 0.000 0.361 94 R C 1.022 177.272 176.300 -0.083 0.000 1.072 94 R CA -0.160 55.942 56.100 0.004 0.000 1.089 94 R CB 0.384 30.723 30.300 0.064 0.000 1.343 94 R HN 0.478 nan 8.270 nan 0.000 0.571 95 K N 0.334 120.620 120.400 -0.190 0.000 2.211 95 K HA -0.107 4.211 4.320 -0.003 0.000 0.204 95 K C 1.706 177.875 176.600 -0.718 0.000 1.047 95 K CA 1.795 57.728 56.287 -0.590 0.000 0.935 95 K CB 0.086 32.414 32.500 -0.287 0.000 0.728 95 K HN 0.105 nan 8.250 nan 0.000 0.452 96 S N 0.285 115.783 115.700 -0.336 0.000 2.593 96 S HA 0.025 4.493 4.470 -0.003 0.000 0.217 96 S C 0.956 175.464 174.600 -0.153 0.000 0.966 96 S CA 0.188 58.250 58.200 -0.231 0.000 0.914 96 S CB 0.109 63.236 63.200 -0.121 0.000 0.776 96 S HN 0.243 nan 8.310 nan 0.000 0.523 97 E N 0.364 120.488 120.200 -0.126 0.000 2.624 97 E HA 0.199 4.547 4.350 -0.003 0.000 0.210 97 E C -0.966 175.722 176.600 0.147 0.000 0.997 97 E CA -0.556 55.853 56.400 0.014 0.000 0.999 97 E CB 0.277 30.002 29.700 0.041 0.000 1.040 97 E HN 0.444 nan 8.360 nan 0.000 0.469 98 Y N 1.767 122.085 120.300 0.031 0.000 2.702 98 Y HA 0.041 4.589 4.550 -0.003 0.000 0.336 98 Y C 0.960 176.890 175.900 0.051 0.000 1.235 98 Y CA -0.096 58.028 58.100 0.040 0.000 1.492 98 Y CB 0.167 38.649 38.460 0.037 0.000 1.308 98 Y HN -0.118 nan 8.280 nan 0.000 0.589 99 R N 1.996 122.624 120.500 0.214 0.000 2.604 99 R HA 0.284 4.622 4.340 -0.003 0.000 0.287 99 R C -0.921 175.462 176.300 0.138 0.000 0.970 99 R CA -1.114 55.071 56.100 0.142 0.000 0.946 99 R CB 1.159 31.521 30.300 0.103 0.000 1.127 99 R HN 0.537 nan 8.270 nan 0.000 0.473 100 D N 1.228 121.720 120.400 0.153 0.000 2.345 100 D HA 0.123 4.761 4.640 -0.003 0.000 0.247 100 D C -0.350 176.043 176.300 0.154 0.000 1.108 100 D CA 0.513 54.635 54.000 0.204 0.000 0.894 100 D CB 1.272 42.222 40.800 0.251 0.000 1.203 100 D HN 0.300 nan 8.370 nan 0.000 0.430 101 T N 2.120 116.756 114.554 0.136 0.000 2.815 101 T HA 0.498 4.846 4.350 -0.003 0.000 0.289 101 T C 0.275 175.061 174.700 0.144 0.000 1.000 101 T CA -0.494 61.681 62.100 0.124 0.000 0.958 101 T CB 0.475 69.413 68.868 0.117 0.000 0.944 101 T HN 0.142 nan 8.240 nan 0.000 0.442 102 I N 3.294 123.955 120.570 0.152 0.000 2.362 102 I HA 0.447 4.615 4.170 -0.003 0.000 0.289 102 I C -0.511 175.664 176.117 0.097 0.000 0.994 102 I CA -0.989 60.400 61.300 0.148 0.000 1.158 102 I CB 1.721 39.785 38.000 0.108 0.000 1.315 102 I HN 0.269 nan 8.210 nan 0.000 0.451 103 V N 6.812 126.774 119.914 0.080 0.000 2.334 103 V HA 0.442 4.560 4.120 -0.003 0.000 0.281 103 V C 0.291 176.392 176.094 0.012 0.000 1.016 103 V CA -0.864 61.471 62.300 0.058 0.000 0.832 103 V CB 1.198 33.077 31.823 0.093 0.000 0.999 103 V HN 0.614 nan 8.190 nan 0.000 0.439 104 R N 2.328 122.816 120.500 -0.020 0.000 2.583 104 R HA 0.293 4.631 4.340 -0.003 0.000 0.268 104 R C 0.325 176.541 176.300 -0.140 0.000 1.101 104 R CA -0.615 55.448 56.100 -0.060 0.000 1.180 104 R CB 0.512 30.778 30.300 -0.058 0.000 1.128 104 R HN 0.814 nan 8.270 nan 0.000 0.568 105 Q N 0.175 119.876 119.800 -0.165 0.000 2.304 105 Q HA 0.016 4.354 4.340 -0.003 0.000 0.315 105 Q C 0.609 176.237 176.000 -0.620 0.000 1.075 105 Q CA 1.521 57.169 55.803 -0.258 0.000 0.988 105 Q CB 0.133 28.771 28.738 -0.167 0.000 1.146 105 Q HN 0.826 nan 8.270 nan 0.000 0.383 106 G N 2.140 110.618 108.800 -0.537 0.000 2.212 106 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.266 106 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.266 106 G C 0.255 174.910 174.900 -0.408 0.000 0.978 106 G CA 0.143 44.804 45.100 -0.733 0.000 0.632 106 G HN 1.077 nan 8.290 nan 0.000 0.537 107 A N -0.138 122.509 122.820 -0.289 0.000 2.520 107 A HA 0.576 4.894 4.320 -0.003 0.000 0.235 107 A C 0.630 178.176 177.584 -0.063 0.000 1.065 107 A CA 1.559 53.522 52.037 -0.123 0.000 0.764 107 A CB 0.333 19.282 19.000 -0.086 0.000 1.002 107 A HN 0.826 nan 8.150 nan 0.000 0.502 108 T N 2.581 117.063 114.554 -0.119 0.000 2.792 108 T HA 0.524 4.872 4.350 -0.003 0.000 0.280 108 T C -0.478 174.031 174.700 -0.318 0.000 0.990 108 T CA -0.150 61.811 62.100 -0.231 0.000 0.960 108 T CB 0.522 69.038 68.868 -0.585 0.000 0.939 108 T HN 0.441 nan 8.240 nan 0.000 0.439 109 L N 3.278 124.416 121.223 -0.141 0.000 2.277 109 L HA 0.531 4.869 4.340 -0.003 0.000 0.284 109 L C 1.203 177.998 176.870 -0.125 0.000 1.028 109 L CA -0.955 53.795 54.840 -0.151 0.000 0.835 109 L CB 0.966 42.948 42.059 -0.129 0.000 1.215 109 L HN 0.719 nan 8.230 nan 0.000 0.425 110 G N 2.097 110.789 108.800 -0.180 0.000 2.614 110 G HA2 0.369 4.327 3.960 -0.003 0.000 0.239 110 G HA3 0.369 4.327 3.960 -0.003 0.000 0.239 110 G C 0.382 175.263 174.900 -0.033 0.000 1.240 110 G CA -0.237 44.810 45.100 -0.087 0.000 0.842 110 G HN 0.790 nan 8.290 nan 0.000 0.584 111 A N 1.028 123.859 122.820 0.017 0.000 2.584 111 A HA 0.245 4.563 4.320 -0.003 0.000 0.239 111 A C 1.391 178.960 177.584 -0.024 0.000 1.043 111 A CA 0.908 52.948 52.037 0.006 0.000 0.756 111 A CB -0.295 18.722 19.000 0.028 0.000 0.963 111 A HN 1.493 nan 8.150 nan 0.000 0.511 112 N N -1.006 117.664 118.700 -0.049 0.000 2.800 112 N HA -0.198 4.540 4.740 -0.003 0.000 0.250 112 N C 0.253 175.724 175.510 -0.064 0.000 1.078 112 N CA 1.217 54.235 53.050 -0.053 0.000 0.804 112 N CB -2.253 36.215 38.487 -0.031 0.000 1.135 112 N HN 1.327 nan 8.380 nan 0.000 0.565 113 C N -1.616 117.633 119.300 -0.085 0.000 2.639 113 C HA 0.776 5.234 4.460 -0.003 0.000 0.360 113 C C 0.842 175.753 174.990 -0.133 0.000 1.351 113 C CA -0.298 58.663 59.018 -0.095 0.000 2.408 113 C CB 0.822 28.503 27.740 -0.099 0.000 2.517 113 C HN 0.452 nan 8.230 nan 0.000 0.696 114 T N 1.108 115.595 114.554 -0.111 0.000 2.916 114 T HA 0.576 4.924 4.350 -0.003 0.000 0.298 114 T C -0.945 173.703 174.700 -0.087 0.000 1.031 114 T CA -0.369 61.664 62.100 -0.111 0.000 0.993 114 T CB 1.580 70.410 68.868 -0.062 0.000 1.045 114 T HN 0.745 nan 8.240 nan 0.000 0.454 115 V N 2.975 122.842 119.914 -0.080 0.000 2.378 115 V HA 0.357 4.475 4.120 -0.003 0.000 0.288 115 V C 0.140 176.274 176.094 0.066 0.000 1.016 115 V CA -0.888 61.415 62.300 0.005 0.000 0.840 115 V CB 1.646 33.494 31.823 0.041 0.000 0.994 115 V HN 0.778 nan 8.190 nan 0.000 0.431 116 V N 4.652 124.606 119.914 0.067 0.000 2.521 116 V HA 0.045 4.163 4.120 -0.003 0.000 0.286 116 V C 0.941 177.129 176.094 0.156 0.000 1.034 116 V CA -0.439 61.919 62.300 0.096 0.000 1.045 116 V CB 0.655 32.525 31.823 0.080 0.000 0.974 116 V HN 1.158 nan 8.190 nan 0.000 0.480 117 C N 3.795 123.199 119.300 0.173 0.000 2.665 117 C HA 0.583 5.042 4.460 -0.003 0.000 0.416 117 C C 1.611 176.708 174.990 0.177 0.000 1.305 117 C CA 0.175 59.295 59.018 0.170 0.000 1.903 117 C CB -0.683 27.141 27.740 0.140 0.000 2.704 117 C HN 1.611 nan 8.230 nan 0.000 0.629 118 G N 1.397 110.274 108.800 0.128 0.000 2.259 118 G HA2 0.187 4.145 3.960 -0.003 0.000 0.217 118 G HA3 0.187 4.145 3.960 -0.003 0.000 0.217 118 G C 0.295 175.247 174.900 0.086 0.000 1.001 118 G CA 0.176 45.328 45.100 0.087 0.000 0.627 118 G HN 2.019 nan 8.290 nan 0.000 0.501 119 A N 0.422 123.306 122.820 0.106 0.000 2.371 119 A HA 0.694 5.012 4.320 -0.003 0.000 0.257 119 A C 0.444 178.083 177.584 0.091 0.000 1.089 119 A CA 1.132 53.225 52.037 0.092 0.000 0.794 119 A CB 0.502 19.559 19.000 0.095 0.000 1.029 119 A HN 0.714 nan 8.150 nan 0.000 0.488 120 T N 3.150 117.749 114.554 0.075 0.000 2.794 120 T HA 0.476 4.824 4.350 -0.003 0.000 0.280 120 T C -0.196 174.542 174.700 0.062 0.000 0.987 120 T CA -0.166 61.975 62.100 0.069 0.000 0.993 120 T CB 0.500 69.401 68.868 0.054 0.000 0.939 120 T HN 0.380 nan 8.240 nan 0.000 0.449 121 I N 3.363 123.969 120.570 0.060 0.000 2.312 121 I HA 0.363 4.531 4.170 -0.003 0.000 0.290 121 I C 1.177 177.304 176.117 0.017 0.000 1.008 121 I CA -0.571 60.755 61.300 0.044 0.000 1.226 121 I CB 0.622 38.651 38.000 0.048 0.000 1.371 121 I HN 0.681 nan 8.210 nan 0.000 0.468 122 G N 6.154 114.963 108.800 0.015 0.000 2.634 122 G HA2 0.278 4.236 3.960 -0.003 0.000 0.255 122 G HA3 0.278 4.236 3.960 -0.003 0.000 0.255 122 G C 0.134 174.975 174.900 -0.098 0.000 1.205 122 G CA -0.714 44.377 45.100 -0.015 0.000 0.884 122 G HN 0.586 nan 8.290 nan 0.000 0.549 123 R N -0.341 120.064 120.500 -0.159 0.000 2.504 123 R HA 0.045 4.384 4.340 -0.003 0.000 0.291 123 R C -0.369 175.709 176.300 -0.371 0.000 0.974 123 R CA 0.359 56.295 56.100 -0.274 0.000 1.077 123 R CB -0.176 30.031 30.300 -0.155 0.000 0.926 123 R HN 0.654 nan 8.270 nan 0.000 0.407 124 Y N -1.523 118.651 120.300 -0.208 0.000 4.604 124 Y HA -0.345 4.203 4.550 -0.003 0.000 0.230 124 Y C 0.807 176.695 175.900 -0.020 0.000 1.066 124 Y CA 0.474 58.514 58.100 -0.100 0.000 1.990 124 Y CB -2.209 36.232 38.460 -0.031 0.000 1.619 124 Y HN 0.816 nan 8.280 nan 0.000 0.649 125 A N -0.000 122.836 122.820 0.027 0.000 2.409 125 A HA 0.465 4.783 4.320 -0.003 0.000 0.246 125 A C -0.382 177.313 177.584 0.184 0.000 1.099 125 A CA 0.572 52.684 52.037 0.125 0.000 0.789 125 A CB 0.257 19.295 19.000 0.062 0.000 1.053 125 A HN 0.522 nan 8.150 nan 0.000 0.503 126 F N 0.823 120.808 119.950 0.057 0.000 2.671 126 F HA 0.462 4.987 4.527 -0.004 0.000 0.332 126 F C -0.757 175.052 175.800 0.014 0.000 1.189 126 F CA -0.579 57.446 58.000 0.040 0.000 0.988 126 F CB 1.701 40.729 39.000 0.047 0.000 1.258 126 F HN 0.309 nan 8.300 nan 0.000 0.471 127 V N 5.986 125.865 119.914 -0.059 0.000 2.348 127 V HA 0.438 4.556 4.120 -0.003 0.000 0.270 127 V C 0.874 176.994 176.094 0.043 0.000 1.037 127 V CA -0.387 61.918 62.300 0.008 0.000 0.872 127 V CB 0.813 32.598 31.823 -0.063 0.000 1.002 127 V HN 0.882 nan 8.190 nan 0.000 0.464 128 G N 3.757 112.668 108.800 0.185 0.000 2.614 128 G HA2 0.432 4.390 3.960 -0.003 0.000 0.239 128 G HA3 0.432 4.390 3.960 -0.003 0.000 0.239 128 G C 0.456 175.409 174.900 0.088 0.000 1.240 128 G CA 0.069 45.299 45.100 0.216 0.000 0.842 128 G HN 1.151 nan 8.290 nan 0.000 0.584 129 A N -0.228 122.650 122.820 0.096 0.000 2.567 129 A HA 0.490 4.808 4.320 -0.003 0.000 0.240 129 A C 1.757 179.352 177.584 0.018 0.000 1.053 129 A CA 1.330 53.391 52.037 0.041 0.000 0.755 129 A CB -0.464 18.564 19.000 0.047 0.000 0.978 129 A HN 2.652 nan 8.150 nan 0.000 0.507 130 G N 0.750 109.546 108.800 -0.006 0.000 2.184 130 G HA2 0.106 4.064 3.960 -0.003 0.000 0.264 130 G HA3 0.106 4.064 3.960 -0.003 0.000 0.264 130 G C 0.674 175.564 174.900 -0.015 0.000 0.975 130 G CA 0.721 45.813 45.100 -0.013 0.000 0.642 130 G HN 2.242 nan 8.290 nan 0.000 0.536 131 A N -0.693 122.120 122.820 -0.012 0.000 2.366 131 A HA 0.657 4.975 4.320 -0.003 0.000 0.249 131 A C 0.372 177.941 177.584 -0.024 0.000 1.084 131 A CA 0.563 52.593 52.037 -0.011 0.000 0.794 131 A CB 1.042 20.041 19.000 -0.001 0.000 1.034 131 A HN 1.153 nan 8.150 nan 0.000 0.491 132 V N 2.590 122.493 119.914 -0.019 0.000 2.326 132 V HA 0.257 4.375 4.120 -0.003 0.000 0.281 132 V C -0.285 175.804 176.094 -0.009 0.000 1.015 132 V CA -0.449 61.838 62.300 -0.021 0.000 0.823 132 V CB 1.201 33.012 31.823 -0.021 0.000 1.009 132 V HN 0.610 nan 8.190 nan 0.000 0.436 133 V N 5.602 125.512 119.914 -0.006 0.000 2.432 133 V HA 0.270 4.388 4.120 -0.003 0.000 0.271 133 V C 0.862 176.975 176.094 0.032 0.000 1.046 133 V CA 0.044 62.352 62.300 0.013 0.000 0.945 133 V CB 1.158 32.989 31.823 0.015 0.000 0.992 133 V HN 1.092 nan 8.190 nan 0.000 0.471 134 N N 3.347 122.071 118.700 0.041 0.000 2.305 134 N HA 0.285 5.023 4.740 -0.003 0.000 0.248 134 N C -0.281 175.277 175.510 0.081 0.000 1.290 134 N CA -0.729 52.363 53.050 0.069 0.000 0.873 134 N CB 0.609 39.131 38.487 0.059 0.000 1.261 134 N HN 0.710 nan 8.380 nan 0.000 0.504 135 K N -0.744 119.695 120.400 0.064 0.000 2.555 135 K HA 0.345 4.663 4.320 -0.003 0.000 0.279 135 K C -1.739 174.894 176.600 0.055 0.000 0.986 135 K CA -0.870 55.453 56.287 0.060 0.000 0.880 135 K CB 0.918 33.447 32.500 0.049 0.000 1.474 135 K HN -0.286 nan 8.250 nan 0.000 0.433 136 D N 1.015 121.448 120.400 0.055 0.000 2.506 136 D HA 0.099 4.737 4.640 -0.003 0.000 0.234 136 D C -0.501 175.831 176.300 0.052 0.000 1.143 136 D CA 0.056 54.090 54.000 0.056 0.000 0.871 136 D CB 0.953 41.788 40.800 0.057 0.000 1.190 136 D HN 0.292 nan 8.370 nan 0.000 0.459 137 V N 4.531 124.478 119.914 0.054 0.000 2.357 137 V HA 0.261 4.379 4.120 -0.003 0.000 0.284 137 V C -2.007 174.133 176.094 0.078 0.000 1.018 137 V CA -1.639 60.691 62.300 0.050 0.000 0.841 137 V CB 1.570 33.418 31.823 0.041 0.000 0.991 137 V HN 0.418 nan 8.190 nan 0.000 0.437 138 P HA 0.088 nan 4.420 nan 0.000 0.269 138 P C -0.476 176.955 177.300 0.219 0.000 1.217 138 P CA -0.306 62.913 63.100 0.198 0.000 0.783 138 P CB 0.379 32.274 31.700 0.325 0.000 0.898 139 D N 1.697 122.215 120.400 0.197 0.000 2.571 139 D HA -0.065 4.573 4.640 -0.003 0.000 0.231 139 D C 0.694 177.173 176.300 0.298 0.000 1.133 139 D CA 0.753 54.780 54.000 0.046 0.000 0.862 139 D CB -0.409 40.406 40.800 0.024 0.000 1.179 139 D HN 0.413 nan 8.370 nan 0.000 0.474 140 F N -1.737 118.449 119.950 0.393 0.000 2.825 140 F HA -0.316 4.209 4.527 -0.003 0.000 0.358 140 F C 1.054 177.142 175.800 0.479 0.000 0.639 140 F CA 0.553 58.819 58.000 0.444 0.000 1.153 140 F CB -1.774 37.473 39.000 0.411 0.000 1.610 140 F HN 0.418 nan 8.300 nan 0.000 0.305 141 A N 1.066 124.139 122.820 0.421 0.000 2.440 141 A HA 0.499 4.817 4.320 -0.003 0.000 0.251 141 A C -0.223 177.398 177.584 0.062 0.000 1.089 141 A CA -0.183 51.881 52.037 0.046 0.000 0.779 141 A CB 0.500 19.440 19.000 -0.100 0.000 1.022 141 A HN 0.392 nan 8.150 nan 0.000 0.492 142 L N 4.775 125.971 121.223 -0.046 0.000 2.257 142 L HA 0.586 4.924 4.340 -0.003 0.000 0.290 142 L C -0.162 176.684 176.870 -0.040 0.000 1.044 142 L CA -0.133 54.719 54.840 0.019 0.000 0.810 142 L CB 1.147 43.183 42.059 -0.038 0.000 1.193 142 L HN 0.695 nan 8.230 nan 0.000 0.425 143 V N 4.605 124.538 119.914 0.032 0.000 2.680 143 V HA 0.953 5.071 4.120 -0.003 0.000 0.309 143 V C -0.577 175.535 176.094 0.030 0.000 1.052 143 V CA -0.378 61.921 62.300 -0.001 0.000 0.908 143 V CB 1.577 33.396 31.823 -0.006 0.000 1.001 143 V HN 0.810 nan 8.190 nan 0.000 0.431 144 V N 0.426 120.344 119.914 0.006 0.000 3.114 144 V HA 1.124 5.242 4.120 -0.003 0.000 0.308 144 V C 0.182 176.276 176.094 0.000 0.000 1.168 144 V CA -0.001 62.308 62.300 0.014 0.000 1.015 144 V CB 1.072 32.902 31.823 0.012 0.000 1.050 144 V HN 2.773 nan 8.190 nan 0.000 0.433 145 G N 0.663 109.464 108.800 0.002 0.000 2.541 145 G HA2 0.266 4.224 3.960 -0.003 0.000 0.686 145 G HA3 0.266 4.224 3.960 -0.003 0.000 0.686 145 G C -1.186 173.711 174.900 -0.006 0.000 1.286 145 G CA -0.292 44.806 45.100 -0.004 0.000 0.894 145 G HN 1.831 nan 8.290 nan 0.000 0.575 146 V N 3.125 123.035 119.914 -0.008 0.000 2.325 146 V HA 0.565 4.683 4.120 -0.003 0.000 0.280 146 V C -0.929 175.160 176.094 -0.008 0.000 1.016 146 V CA -0.631 61.663 62.300 -0.010 0.000 0.818 146 V CB 0.929 32.745 31.823 -0.012 0.000 1.019 146 V HN 0.907 nan 8.190 nan 0.000 0.434 147 P HA 0.534 nan 4.420 nan 0.000 0.276 147 P C -0.339 176.959 177.300 -0.003 0.000 1.261 147 P CA -0.388 62.710 63.100 -0.004 0.000 0.800 147 P CB 1.171 32.872 31.700 0.002 0.000 1.066 148 A N 1.960 124.779 122.820 -0.002 0.000 2.440 148 A HA 0.434 4.752 4.320 -0.003 0.000 0.251 148 A C 0.324 177.903 177.584 -0.008 0.000 1.089 148 A CA -0.287 51.748 52.037 -0.004 0.000 0.779 148 A CB -0.025 18.975 19.000 -0.000 0.000 1.022 148 A HN 0.431 nan 8.150 nan 0.000 0.492 149 R N 1.338 121.827 120.500 -0.018 0.000 2.750 149 R HA 0.330 4.668 4.340 -0.003 0.000 0.281 149 R C -0.688 175.578 176.300 -0.056 0.000 0.972 149 R CA -0.653 55.429 56.100 -0.031 0.000 0.912 149 R CB 1.577 31.861 30.300 -0.026 0.000 1.187 149 R HN 0.935 nan 8.270 nan 0.000 0.464 150 Q N 2.307 122.053 119.800 -0.089 0.000 2.304 150 Q HA 0.208 4.546 4.340 -0.003 0.000 0.260 150 Q C 0.721 176.623 176.000 -0.163 0.000 0.965 150 Q CA 0.040 55.746 55.803 -0.161 0.000 0.898 150 Q CB 0.624 29.213 28.738 -0.248 0.000 1.196 150 Q HN 0.749 nan 8.270 nan 0.000 0.402 151 I N 0.317 120.787 120.570 -0.168 0.000 4.227 151 I HA 0.583 4.751 4.170 -0.003 0.000 0.334 151 I C 0.531 176.543 176.117 -0.174 0.000 1.341 151 I CA -0.126 61.092 61.300 -0.136 0.000 1.123 151 I CB 0.986 38.937 38.000 -0.082 0.000 1.097 151 I HN 0.569 nan 8.210 nan 0.000 0.399 152 G N 0.143 108.769 108.800 -0.289 0.000 2.427 152 G HA2 0.404 4.362 3.960 -0.003 0.000 0.306 152 G HA3 0.404 4.362 3.960 -0.003 0.000 0.306 152 G C -2.576 172.044 174.900 -0.466 0.000 1.280 152 G CA -0.805 44.124 45.100 -0.285 0.000 0.837 152 G HN 0.165 nan 8.290 nan 0.000 0.482 153 W N -0.239 121.066 121.300 0.008 0.000 2.883 153 W HA 0.772 5.431 4.660 -0.002 0.000 0.335 153 W C -0.236 176.273 176.519 -0.016 0.000 1.083 153 W CA -0.801 56.561 57.345 0.028 0.000 1.233 153 W CB 2.381 31.837 29.460 -0.006 0.000 1.412 153 W HN 0.180 nan 8.180 nan 0.000 0.490 154 M N 2.819 122.596 119.600 0.296 0.000 2.294 154 M HA 0.284 4.762 4.480 -0.003 0.000 0.335 154 M C 0.398 176.796 176.300 0.162 0.000 1.079 154 M CA -0.668 54.732 55.300 0.167 0.000 0.982 154 M CB 1.772 34.489 32.600 0.195 0.000 1.651 154 M HN 0.576 nan 8.290 nan 0.000 0.437 155 S N 3.557 119.239 115.700 -0.029 0.000 2.589 155 S HA 0.271 4.739 4.470 -0.003 0.000 0.265 155 S C 1.165 175.899 174.600 0.224 0.000 1.342 155 S CA -0.294 57.843 58.200 -0.106 0.000 1.005 155 S CB 1.032 64.188 63.200 -0.073 0.000 0.909 155 S HN 0.767 nan 8.310 nan 0.000 0.555 156 R N 0.118 120.776 120.500 0.262 0.000 2.119 156 R HA -0.217 4.122 4.340 -0.003 0.000 0.246 156 R C 2.256 178.680 176.300 0.206 0.000 1.146 156 R CA 2.223 58.389 56.100 0.110 0.000 0.962 156 R CB -1.011 29.172 30.300 -0.195 0.000 0.863 156 R HN 0.927 nan 8.270 nan 0.000 0.442 157 H N -0.516 118.605 119.070 0.084 0.000 2.421 157 H HA -0.058 4.497 4.556 -0.003 0.000 0.298 157 H C 0.806 176.143 175.328 0.015 0.000 1.087 157 H CA 1.682 57.742 56.048 0.020 0.000 1.330 157 H CB -0.054 29.681 29.762 -0.046 0.000 1.388 157 H HN 0.468 nan 8.280 nan 0.000 0.526 158 G N -0.029 108.838 108.800 0.111 0.000 2.215 158 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.198 158 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.198 158 G C -0.556 174.328 174.900 -0.027 0.000 1.047 158 G CA 0.074 45.197 45.100 0.039 0.000 0.747 158 G HN 0.544 nan 8.290 nan 0.000 0.495 159 E N -0.337 119.902 120.200 0.064 0.000 2.343 159 E HA 0.404 4.752 4.350 -0.003 0.000 0.270 159 E C -0.002 176.599 176.600 0.001 0.000 0.895 159 E CA -0.897 55.522 56.400 0.031 0.000 0.767 159 E CB 1.536 31.323 29.700 0.146 0.000 1.248 159 E HN 0.333 nan 8.360 nan 0.000 0.440 160 Q N 1.375 121.156 119.800 -0.032 0.000 2.361 160 Q HA 0.139 4.477 4.340 -0.003 0.000 0.276 160 Q C -0.440 175.552 176.000 -0.012 0.000 1.022 160 Q CA 0.368 56.159 55.803 -0.019 0.000 0.898 160 Q CB 0.632 29.355 28.738 -0.025 0.000 1.246 160 Q HN 0.299 nan 8.270 nan 0.000 0.410 161 L N 1.399 122.614 121.223 -0.013 0.000 2.360 161 L HA 0.184 4.522 4.340 -0.003 0.000 0.271 161 L C 0.281 177.157 176.870 0.010 0.000 1.057 161 L CA -0.608 54.199 54.840 -0.054 0.000 0.803 161 L CB 0.900 42.855 42.059 -0.174 0.000 1.207 161 L HN 0.558 nan 8.230 nan 0.000 0.445 162 D N 3.397 123.791 120.400 -0.009 0.000 2.551 162 D HA 0.354 4.992 4.640 -0.003 0.000 0.223 162 D C -0.932 175.381 176.300 0.022 0.000 1.144 162 D CA 0.246 54.254 54.000 0.013 0.000 1.025 162 D CB -0.241 40.557 40.800 -0.003 0.000 1.085 162 D HN 0.231 nan 8.370 nan 0.000 0.506 163 L N 3.445 124.713 121.223 0.076 0.000 2.422 163 L HA 0.496 4.834 4.340 -0.003 0.000 0.264 163 L C -2.001 174.992 176.870 0.205 0.000 0.984 163 L CA -1.805 53.087 54.840 0.087 0.000 0.819 163 L CB 2.612 44.666 42.059 -0.007 0.000 1.330 163 L HN 0.137 nan 8.230 nan 0.000 0.410 164 P HA 0.180 nan 4.420 nan 0.000 0.274 164 P C 0.633 178.157 177.300 0.372 0.000 1.256 164 P CA -0.479 62.737 63.100 0.194 0.000 0.795 164 P CB 1.321 33.092 31.700 0.119 0.000 1.038 165 L N -0.633 120.750 121.223 0.266 0.000 2.093 165 L HA -0.057 4.281 4.340 -0.003 0.000 0.208 165 L C 1.444 178.538 176.870 0.372 0.000 1.085 165 L CA 1.544 56.554 54.840 0.283 0.000 0.755 165 L CB -0.359 41.733 42.059 0.056 0.000 0.904 165 L HN 0.404 nan 8.230 nan 0.000 0.435 166 R N -1.862 118.778 120.500 0.233 0.000 2.912 166 R HA 0.633 4.971 4.340 -0.003 0.000 0.262 166 R C 0.020 176.397 176.300 0.128 0.000 1.057 166 R CA -0.155 56.054 56.100 0.183 0.000 0.981 166 R CB 1.590 31.962 30.300 0.120 0.000 1.201 166 R HN 0.085 nan 8.270 nan 0.000 0.484 167 G N 0.790 109.647 108.800 0.095 0.000 2.508 167 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.220 167 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.220 167 G C -1.294 173.627 174.900 0.035 0.000 1.287 167 G CA -0.711 44.424 45.100 0.057 0.000 0.916 167 G HN 0.512 nan 8.290 nan 0.000 0.574 168 N N 1.002 119.712 118.700 0.017 0.000 2.258 168 N HA 0.821 5.559 4.740 -0.003 0.000 0.299 168 N C 0.113 175.614 175.510 -0.015 0.000 1.047 168 N CA 0.507 53.552 53.050 -0.008 0.000 0.814 168 N CB 1.780 40.265 38.487 -0.004 0.000 1.413 168 N HN 1.746 nan 8.380 nan 0.000 0.478 169 A N 1.109 123.905 122.820 -0.040 0.000 2.511 169 A HA 0.695 5.013 4.320 -0.003 0.000 0.293 169 A C -1.615 175.933 177.584 -0.061 0.000 1.098 169 A CA -0.657 51.357 52.037 -0.039 0.000 0.643 169 A CB 1.472 20.454 19.000 -0.029 0.000 1.302 169 A HN 0.558 nan 8.150 nan 0.000 0.446 170 E N -1.068 119.102 120.200 -0.050 0.000 2.383 170 E HA 0.706 5.054 4.350 -0.003 0.000 0.275 170 E C -0.655 175.924 176.600 -0.037 0.000 0.918 170 E CA -0.568 55.802 56.400 -0.049 0.000 0.764 170 E CB 2.489 32.165 29.700 -0.040 0.000 1.252 170 E HN 1.359 nan 8.360 nan 0.000 0.449 171 A N 1.067 123.875 122.820 -0.019 0.000 2.609 171 A HA 0.791 5.109 4.320 -0.003 0.000 0.291 171 A C -1.173 176.440 177.584 0.049 0.000 1.096 171 A CA -0.646 51.389 52.037 -0.005 0.000 0.684 171 A CB 2.141 21.118 19.000 -0.038 0.000 1.282 171 A HN 0.392 nan 8.150 nan 0.000 0.412 172 T N 0.606 115.181 114.554 0.035 0.000 2.848 172 T HA 0.414 4.762 4.350 -0.003 0.000 0.285 172 T C -0.325 174.407 174.700 0.054 0.000 0.995 172 T CA -0.229 61.906 62.100 0.058 0.000 0.970 172 T CB 1.040 69.909 68.868 0.001 0.000 0.976 172 T HN 1.169 nan 8.240 nan 0.000 0.441 173 C N 7.013 126.387 119.300 0.124 0.000 2.648 173 C HA 0.274 4.733 4.460 -0.003 0.000 0.415 173 C C -0.671 174.305 174.990 -0.022 0.000 1.366 173 C CA -1.594 57.467 59.018 0.072 0.000 1.756 173 C CB -0.075 27.772 27.740 0.179 0.000 2.549 173 C HN 0.660 nan 8.230 nan 0.000 0.597 174 P HA -0.070 nan 4.420 nan 0.000 0.229 174 P C 1.017 178.119 177.300 -0.329 0.000 1.160 174 P CA 1.496 64.456 63.100 -0.233 0.000 0.777 174 P CB -0.153 31.358 31.700 -0.315 0.000 0.814 175 H N -0.236 118.728 119.070 -0.176 0.000 2.448 175 H HA 0.064 4.618 4.556 -0.003 0.000 0.292 175 H C 1.582 176.840 175.328 -0.117 0.000 1.035 175 H CA 2.171 58.081 56.048 -0.229 0.000 1.349 175 H CB -0.120 29.298 29.762 -0.574 0.000 1.425 175 H HN 0.288 nan 8.280 nan 0.000 0.539 176 T N -4.510 110.062 114.554 0.031 0.000 2.958 176 T HA 0.275 4.624 4.350 -0.003 0.000 0.256 176 T C 1.739 176.441 174.700 0.003 0.000 0.983 176 T CA 0.641 62.760 62.100 0.032 0.000 0.924 176 T CB 0.596 69.498 68.868 0.057 0.000 1.136 176 T HN 0.381 nan 8.240 nan 0.000 0.506 177 G N 1.868 110.663 108.800 -0.009 0.000 2.175 177 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.265 177 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.265 177 G C -0.170 174.714 174.900 -0.028 0.000 0.979 177 G CA 0.315 45.403 45.100 -0.020 0.000 0.663 177 G HN 0.706 nan 8.290 nan 0.000 0.533 178 E N 0.335 120.522 120.200 -0.023 0.000 2.465 178 E HA 0.264 4.612 4.350 -0.003 0.000 0.260 178 E C 0.801 177.317 176.600 -0.139 0.000 0.980 178 E CA 0.254 56.584 56.400 -0.116 0.000 0.927 178 E CB 0.354 29.969 29.700 -0.141 0.000 0.934 178 E HN 0.434 nan 8.360 nan 0.000 0.459 179 R N 2.495 122.842 120.500 -0.254 0.000 2.312 179 R HA 0.320 4.658 4.340 -0.003 0.000 0.311 179 R C -1.026 175.021 176.300 -0.422 0.000 1.004 179 R CA -0.470 55.515 56.100 -0.192 0.000 0.902 179 R CB 0.793 31.011 30.300 -0.136 0.000 1.073 179 R HN 0.442 nan 8.270 nan 0.000 0.457 180 Y N 2.328 122.511 120.300 -0.196 0.000 2.377 180 Y HA 0.476 5.025 4.550 -0.003 0.000 0.339 180 Y C 0.174 175.934 175.900 -0.233 0.000 1.011 180 Y CA -0.755 57.179 58.100 -0.277 0.000 1.093 180 Y CB 1.531 39.776 38.460 -0.358 0.000 1.201 180 Y HN 0.315 nan 8.280 nan 0.000 0.455 181 I N 4.248 124.748 120.570 -0.117 0.000 2.436 181 I HA 0.276 4.444 4.170 -0.003 0.000 0.289 181 I C -1.282 174.736 176.117 -0.167 0.000 1.010 181 I CA -0.922 60.307 61.300 -0.117 0.000 1.098 181 I CB 1.873 39.815 38.000 -0.097 0.000 1.266 181 I HN 0.343 nan 8.210 nan 0.000 0.434 182 L N 6.333 127.446 121.223 -0.185 0.000 2.272 182 L HA 0.522 4.860 4.340 -0.003 0.000 0.289 182 L C -0.483 176.322 176.870 -0.109 0.000 1.032 182 L CA 0.478 55.183 54.840 -0.224 0.000 0.810 182 L CB 1.271 43.168 42.059 -0.269 0.000 1.205 182 L HN 0.530 nan 8.230 nan 0.000 0.422 183 T N 3.856 118.364 114.554 -0.077 0.000 2.847 183 T HA 0.300 4.648 4.350 -0.003 0.000 0.291 183 T C -0.774 173.928 174.700 0.003 0.000 0.998 183 T CA -0.404 61.679 62.100 -0.027 0.000 0.967 183 T CB 0.801 69.657 68.868 -0.020 0.000 0.954 183 T HN 0.662 nan 8.240 nan 0.000 0.441 184 D N 2.584 122.996 120.400 0.020 0.000 2.708 184 D HA -0.197 4.441 4.640 -0.003 0.000 0.236 184 D C 1.252 177.600 176.300 0.080 0.000 1.146 184 D CA 1.688 55.716 54.000 0.046 0.000 0.662 184 D CB -1.169 39.656 40.800 0.042 0.000 1.059 184 D HN 1.271 nan 8.370 nan 0.000 0.428 185 G N -1.757 107.100 108.800 0.094 0.000 2.155 185 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.257 185 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.257 185 G C 0.284 175.330 174.900 0.242 0.000 0.983 185 G CA 0.370 45.591 45.100 0.202 0.000 0.676 185 G HN 0.593 nan 8.290 nan 0.000 0.528 186 V N 0.243 120.203 119.914 0.077 0.000 2.448 186 V HA 0.572 4.690 4.120 -0.003 0.000 0.295 186 V C 0.602 176.606 176.094 -0.150 0.000 1.025 186 V CA -0.669 61.669 62.300 0.064 0.000 0.859 186 V CB 1.632 33.510 31.823 0.091 0.000 0.988 186 V HN 0.528 nan 8.190 nan 0.000 0.431 187 C N 7.572 126.687 119.300 -0.308 0.000 2.330 187 C HA 0.855 5.314 4.460 -0.003 0.000 0.344 187 C C 0.297 175.310 174.990 0.038 0.000 1.273 187 C CA -0.552 58.234 59.018 -0.387 0.000 1.879 187 C CB -0.130 27.072 27.740 -0.898 0.000 2.376 187 C HN 1.081 nan 8.230 nan 0.000 0.534 188 R N 5.175 125.647 120.500 -0.046 0.000 2.808 188 R HA 0.616 4.954 4.340 -0.003 0.000 0.272 188 R C -1.569 174.622 176.300 -0.182 0.000 0.995 188 R CA -0.968 55.163 56.100 0.051 0.000 0.917 188 R CB 0.897 31.228 30.300 0.052 0.000 1.217 188 R HN 0.674 nan 8.270 nan 0.000 0.471 189 L N 2.543 123.645 121.223 -0.202 0.000 2.410 189 L HA 0.260 4.599 4.340 -0.003 0.000 0.273 189 L C 0.831 177.546 176.870 -0.259 0.000 1.144 189 L CA -0.064 54.510 54.840 -0.443 0.000 0.863 189 L CB 1.115 42.992 42.059 -0.303 0.000 1.140 189 L HN 0.977 nan 8.230 nan 0.000 0.463 190 A N 0.000 122.642 122.820 -0.297 0.000 2.254 190 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 190 A CA 0.000 51.933 52.037 -0.174 0.000 0.836 190 A CB 0.000 18.902 19.000 -0.164 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486