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 3p5m_1_C DATA FIRST_RESID -3 DATA SEQUENCE GPGSMNGISV EHDGAVLRIR LDRPEKLNAV DTPMLEELSV HIRDAEADES DATA SEQUENCE VRAVLLTGAG RAFCSGGDXX XXDTAGAADA ANRVVRAITS LPKPVIAGVH DATA SEQUENCE GAAVGFGCSL ALACDLVVAA PASYFQLAFT RVGLMPDGGA SALLPLLIGR DATA SEQUENCE ARTSRMAMTA EKISAATAFE WGMISHITSA DEYESVLTDV LRSVSGGPTL DATA SEQUENCE AFGWTKRALA AATLAELEPV QAIEAEGQLA LVETADFREG ARAFRERRTP DATA SEQUENCE NFRGH 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.976 3.960 0.027 0.000 0.244 -3 G C 0.000 174.900 174.900 0.001 0.000 0.946 -3 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 -2 P HA 0.385 nan 4.420 nan 0.000 0.267 -2 P C 1.066 178.366 177.300 0.001 0.000 1.205 -2 P CA 1.646 64.747 63.100 0.002 0.000 0.765 -2 P CB 1.147 32.848 31.700 0.002 0.000 0.828 -1 G N 1.724 110.526 108.800 0.003 0.000 2.199 -1 G HA2 -0.227 3.749 3.960 0.027 0.000 0.254 -1 G HA3 -0.227 3.749 3.960 0.027 0.000 0.254 -1 G C 0.327 175.228 174.900 0.001 0.000 0.982 -1 G CA 0.007 45.109 45.100 0.003 0.000 0.632 -1 G HN 0.590 nan 8.290 nan 0.000 0.529 0 S N 1.413 117.113 115.700 -0.000 0.000 2.541 0 S HA 0.774 5.260 4.470 0.027 0.000 0.283 0 S C 0.268 174.875 174.600 0.012 0.000 1.196 0 S CA -0.419 57.780 58.200 -0.002 0.000 1.062 0 S CB 1.167 64.363 63.200 -0.008 0.000 1.009 0 S HN 0.260 nan 8.310 nan 0.000 0.502 1 M N 3.573 123.188 119.600 0.026 0.000 2.129 1 M HA 0.362 4.858 4.480 0.027 0.000 0.348 1 M C 0.243 176.569 176.300 0.045 0.000 1.116 1 M CA -0.396 54.929 55.300 0.042 0.000 1.022 1 M CB 0.149 32.792 32.600 0.071 0.000 1.599 1 M HN 0.618 nan 8.290 nan 0.000 0.449 2 N N 2.248 120.967 118.700 0.031 0.000 2.727 2 N HA -0.183 4.573 4.740 0.027 0.000 0.249 2 N C 0.808 176.331 175.510 0.022 0.000 1.048 2 N CA 1.232 54.297 53.050 0.026 0.000 0.714 2 N CB -1.308 37.198 38.487 0.031 0.000 0.959 2 N HN 1.195 nan 8.380 nan 0.000 0.544 3 G N -1.263 107.545 108.800 0.014 0.000 2.168 3 G HA2 -0.299 3.677 3.960 0.027 0.000 0.257 3 G HA3 -0.299 3.677 3.960 0.027 0.000 0.257 3 G C -0.061 174.838 174.900 -0.002 0.000 0.997 3 G CA 0.557 45.659 45.100 0.004 0.000 0.708 3 G HN 0.468 nan 8.290 nan 0.000 0.520 4 I N 0.811 121.384 120.570 0.004 0.000 2.436 4 I HA 0.572 4.758 4.170 0.027 0.000 0.289 4 I C 0.294 176.382 176.117 -0.048 0.000 1.010 4 I CA -1.105 60.187 61.300 -0.013 0.000 1.098 4 I CB 1.580 39.594 38.000 0.025 0.000 1.266 4 I HN 0.198 nan 8.210 nan 0.000 0.434 5 S N 6.354 122.013 115.700 -0.069 0.000 2.451 5 S HA 0.763 5.249 4.470 0.027 0.000 0.301 5 S C -0.844 173.671 174.600 -0.142 0.000 1.116 5 S CA -0.354 57.794 58.200 -0.086 0.000 1.093 5 S CB 1.187 64.356 63.200 -0.052 0.000 1.017 5 S HN 0.332 nan 8.310 nan 0.000 0.482 6 V N 5.146 124.948 119.914 -0.186 0.000 2.531 6 V HA 0.649 4.785 4.120 0.027 0.000 0.301 6 V C -0.544 175.463 176.094 -0.146 0.000 1.034 6 V CA -0.639 61.512 62.300 -0.248 0.000 0.865 6 V CB 1.501 33.026 31.823 -0.497 0.000 0.995 6 V HN 1.023 nan 8.190 nan 0.000 0.424 7 E N 2.565 122.681 120.200 -0.140 0.000 2.413 7 E HA 0.647 5.013 4.350 0.027 0.000 0.277 7 E C -1.612 174.903 176.600 -0.141 0.000 0.958 7 E CA -1.072 55.291 56.400 -0.061 0.000 0.779 7 E CB 1.843 31.535 29.700 -0.014 0.000 1.278 7 E HN 0.678 nan 8.360 nan 0.000 0.456 8 H N 0.418 119.481 119.070 -0.012 0.000 2.517 8 H HA 0.324 4.896 4.556 0.028 0.000 0.317 8 H C -1.128 174.198 175.328 -0.003 0.000 1.080 8 H CA -0.428 55.619 56.048 -0.003 0.000 1.301 8 H CB 1.236 31.001 29.762 0.005 0.000 1.425 8 H HN 0.421 nan 8.280 nan 0.000 0.471 9 D N 3.311 123.759 120.400 0.079 0.000 2.432 9 D HA 0.264 4.921 4.640 0.027 0.000 0.265 9 D C 1.108 177.440 176.300 0.053 0.000 1.160 9 D CA 0.522 54.552 54.000 0.049 0.000 0.911 9 D CB -0.116 40.692 40.800 0.014 0.000 1.052 9 D HN 0.846 nan 8.370 nan 0.000 0.508 10 G N 3.188 112.027 108.800 0.065 0.000 2.602 10 G HA2 -0.351 3.625 3.960 0.027 0.000 0.310 10 G HA3 -0.351 3.625 3.960 0.027 0.000 0.310 10 G C 1.054 176.000 174.900 0.075 0.000 1.183 10 G CA 0.661 45.794 45.100 0.055 0.000 0.979 10 G HN 0.972 nan 8.290 nan 0.000 0.545 11 A N -0.392 122.464 122.820 0.060 0.000 2.259 11 A HA 0.592 4.929 4.320 0.027 0.000 0.208 11 A C 0.743 178.367 177.584 0.066 0.000 1.201 11 A CA 1.430 53.508 52.037 0.068 0.000 0.824 11 A CB -0.038 18.997 19.000 0.057 0.000 0.838 11 A HN 1.372 nan 8.150 nan 0.000 0.485 12 V N 0.658 120.602 119.914 0.051 0.000 2.417 12 V HA 0.308 4.444 4.120 0.027 0.000 0.291 12 V C -0.457 175.619 176.094 -0.030 0.000 1.024 12 V CA -0.668 61.641 62.300 0.015 0.000 0.861 12 V CB 1.466 33.290 31.823 0.002 0.000 0.985 12 V HN 0.368 nan 8.190 nan 0.000 0.436 13 L N 6.798 127.979 121.223 -0.071 0.000 2.283 13 L HA 0.431 4.787 4.340 0.027 0.000 0.287 13 L C 0.472 177.264 176.870 -0.130 0.000 1.073 13 L CA 0.278 55.000 54.840 -0.197 0.000 0.822 13 L CB 0.351 42.308 42.059 -0.170 0.000 1.186 13 L HN 0.532 nan 8.230 nan 0.000 0.436 14 R N 6.316 126.731 120.500 -0.143 0.000 2.205 14 R HA 0.440 4.796 4.340 0.027 0.000 0.342 14 R C -0.829 175.412 176.300 -0.100 0.000 1.058 14 R CA -0.234 55.814 56.100 -0.086 0.000 0.904 14 R CB 0.494 30.755 30.300 -0.064 0.000 1.089 14 R HN 0.608 nan 8.270 nan 0.000 0.471 15 I N 3.230 123.762 120.570 -0.064 0.000 2.339 15 I HA 0.326 4.512 4.170 0.027 0.000 0.290 15 I C 0.150 176.249 176.117 -0.030 0.000 0.994 15 I CA -0.566 60.694 61.300 -0.067 0.000 1.191 15 I CB 1.444 39.422 38.000 -0.036 0.000 1.343 15 I HN 0.354 nan 8.210 nan 0.000 0.458 16 R N 7.045 127.518 120.500 -0.046 0.000 2.439 16 R HA 0.531 4.887 4.340 0.027 0.000 0.310 16 R C -1.152 175.120 176.300 -0.046 0.000 0.955 16 R CA -0.663 55.422 56.100 -0.026 0.000 0.853 16 R CB 1.147 31.437 30.300 -0.017 0.000 1.171 16 R HN 0.602 nan 8.270 nan 0.000 0.449 17 L N 3.617 124.795 121.223 -0.076 0.000 2.499 17 L HA 0.101 4.457 4.340 0.027 0.000 0.273 17 L C 0.127 176.964 176.870 -0.056 0.000 1.195 17 L CA 0.474 55.258 54.840 -0.093 0.000 0.882 17 L CB 0.479 42.424 42.059 -0.190 0.000 1.133 17 L HN 0.701 nan 8.230 nan 0.000 0.483 18 D N 3.121 123.498 120.400 -0.038 0.000 2.879 18 D HA 0.174 4.830 4.640 0.027 0.000 0.351 18 D C -0.186 176.106 176.300 -0.014 0.000 1.239 18 D CA -0.339 53.649 54.000 -0.021 0.000 0.771 18 D CB 0.374 41.163 40.800 -0.019 0.000 1.176 18 D HN 0.353 nan 8.370 nan 0.000 0.496 19 R N 1.317 121.806 120.500 -0.017 0.000 2.835 19 R HA 0.227 4.583 4.340 0.027 0.000 0.290 19 R C -1.875 174.421 176.300 -0.006 0.000 1.410 19 R CA -1.275 54.820 56.100 -0.008 0.000 1.590 19 R CB 1.224 31.520 30.300 -0.007 0.000 1.288 19 R HN 0.124 nan 8.270 nan 0.000 0.637 20 P HA -0.247 nan 4.420 nan 0.000 0.218 20 P C 1.043 178.348 177.300 0.009 0.000 1.146 20 P CA 1.381 64.486 63.100 0.009 0.000 0.813 20 P CB 0.341 32.052 31.700 0.018 0.000 0.778 21 E N 0.803 121.008 120.200 0.008 0.000 2.274 21 E HA -0.127 4.239 4.350 0.027 0.000 0.194 21 E C 1.388 177.994 176.600 0.011 0.000 0.996 21 E CA 1.413 57.819 56.400 0.009 0.000 0.840 21 E CB -0.978 28.727 29.700 0.008 0.000 0.772 21 E HN 0.213 nan 8.360 nan 0.000 0.491 22 K N 1.498 121.904 120.400 0.010 0.000 2.514 22 K HA 0.415 4.752 4.320 0.027 0.000 0.207 22 K C 1.141 177.746 176.600 0.009 0.000 1.035 22 K CA 0.238 56.535 56.287 0.016 0.000 1.113 22 K CB -0.913 31.598 32.500 0.018 0.000 0.846 22 K HN 0.247 nan 8.250 nan 0.000 0.491 23 L N 0.604 121.827 121.223 0.000 0.000 3.781 23 L HA -0.303 4.054 4.340 0.027 0.000 0.426 23 L C -0.499 176.344 176.870 -0.045 0.000 1.197 23 L CA 0.477 55.306 54.840 -0.019 0.000 0.907 23 L CB -2.161 39.888 42.059 -0.016 0.000 1.812 23 L HN 0.682 nan 8.230 nan 0.000 0.956 24 N N -2.887 115.790 118.700 -0.040 0.000 2.747 24 N HA -0.170 4.586 4.740 0.027 0.000 0.249 24 N C 0.608 176.089 175.510 -0.047 0.000 1.107 24 N CA 1.268 54.281 53.050 -0.062 0.000 0.707 24 N CB -0.833 37.579 38.487 -0.124 0.000 1.054 24 N HN 0.748 nan 8.380 nan 0.000 0.555 25 A N -0.014 122.796 122.820 -0.017 0.000 2.531 25 A HA 0.382 4.718 4.320 0.027 0.000 0.236 25 A C 1.031 178.622 177.584 0.011 0.000 1.062 25 A CA 0.238 52.278 52.037 0.005 0.000 0.760 25 A CB 0.480 19.492 19.000 0.021 0.000 0.995 25 A HN 0.599 nan 8.150 nan 0.000 0.501 26 V N 0.571 120.502 119.914 0.028 0.000 2.630 26 V HA 0.786 4.922 4.120 0.027 0.000 0.305 26 V C -0.498 175.593 176.094 -0.005 0.000 1.046 26 V CA -0.594 61.716 62.300 0.017 0.000 0.934 26 V CB 1.582 33.431 31.823 0.043 0.000 1.003 26 V HN 0.990 nan 8.190 nan 0.000 0.451 27 D N 1.415 121.807 120.400 -0.014 0.000 2.687 27 D HA 0.430 5.086 4.640 0.027 0.000 0.264 27 D C 0.871 177.148 176.300 -0.039 0.000 1.091 27 D CA -0.067 53.919 54.000 -0.023 0.000 1.123 27 D CB 0.984 41.780 40.800 -0.006 0.000 1.407 27 D HN 0.376 nan 8.370 nan 0.000 0.591 28 T N -0.138 114.393 114.554 -0.039 0.000 2.622 28 T HA -0.033 4.333 4.350 0.027 0.000 0.266 28 T C -1.134 173.546 174.700 -0.033 0.000 1.047 28 T CA 2.234 64.306 62.100 -0.047 0.000 1.159 28 T CB -1.117 67.727 68.868 -0.039 0.000 0.863 28 T HN 0.437 nan 8.240 nan 0.000 0.422 29 P HA -0.004 nan 4.420 nan 0.000 0.218 29 P C 1.658 178.958 177.300 -0.000 0.000 1.149 29 P CA 0.930 64.025 63.100 -0.009 0.000 0.817 29 P CB -0.152 31.546 31.700 -0.002 0.000 0.785 30 M N -1.150 118.450 119.600 -0.000 0.000 2.132 30 M HA -0.130 4.366 4.480 0.027 0.000 0.263 30 M C 1.805 178.115 176.300 0.016 0.000 1.065 30 M CA 1.775 57.081 55.300 0.011 0.000 1.122 30 M CB -0.566 32.038 32.600 0.006 0.000 1.365 30 M HN -0.139 nan 8.290 nan 0.000 0.411 31 L N -0.096 121.121 121.223 -0.010 0.000 2.017 31 L HA -0.225 4.131 4.340 0.027 0.000 0.208 31 L C 2.264 179.132 176.870 -0.003 0.000 1.073 31 L CA 1.599 56.428 54.840 -0.018 0.000 0.745 31 L CB -0.768 41.230 42.059 -0.102 0.000 0.894 31 L HN 0.340 nan 8.230 nan 0.000 0.432 32 E N -0.224 119.967 120.200 -0.015 0.000 2.077 32 E HA -0.282 4.085 4.350 0.027 0.000 0.193 32 E C 2.061 178.658 176.600 -0.006 0.000 0.989 32 E CA 1.351 57.742 56.400 -0.015 0.000 0.800 32 E CB -0.005 29.682 29.700 -0.022 0.000 0.746 32 E HN 0.368 nan 8.360 nan 0.000 0.452 33 E N 0.947 121.156 120.200 0.015 0.000 2.077 33 E HA -0.208 4.158 4.350 0.027 0.000 0.193 33 E C 1.944 178.608 176.600 0.108 0.000 0.989 33 E CA 0.729 57.155 56.400 0.044 0.000 0.800 33 E CB -0.196 29.555 29.700 0.084 0.000 0.746 33 E HN 0.130 nan 8.360 nan 0.000 0.452 34 L N 0.664 121.952 121.223 0.107 0.000 2.012 34 L HA -0.180 4.176 4.340 0.027 0.000 0.210 34 L C 2.378 179.310 176.870 0.104 0.000 1.073 34 L CA 2.618 57.535 54.840 0.130 0.000 0.748 34 L CB -1.176 40.944 42.059 0.101 0.000 0.891 34 L HN 0.341 nan 8.230 nan 0.000 0.431 35 S N -1.903 113.832 115.700 0.058 0.000 2.402 35 S HA -0.116 4.370 4.470 0.027 0.000 0.229 35 S C 1.942 176.545 174.600 0.004 0.000 1.021 35 S CA 1.101 59.325 58.200 0.040 0.000 0.974 35 S CB -1.075 62.142 63.200 0.027 0.000 0.800 35 S HN 0.255 nan 8.310 nan 0.000 0.484 36 V N 2.448 122.330 119.914 -0.052 0.000 2.287 36 V HA -0.195 3.941 4.120 0.027 0.000 0.248 36 V C 2.774 178.774 176.094 -0.157 0.000 1.053 36 V CA 2.133 64.348 62.300 -0.142 0.000 1.027 36 V CB -1.023 30.646 31.823 -0.256 0.000 0.646 36 V HN 0.624 nan 8.190 nan 0.000 0.447 37 H N -0.652 118.426 119.070 0.014 0.000 2.423 37 H HA -0.018 4.554 4.556 0.027 0.000 0.297 37 H C 2.365 177.699 175.328 0.011 0.000 1.075 37 H CA 1.520 57.575 56.048 0.011 0.000 1.342 37 H CB -0.007 29.755 29.762 0.001 0.000 1.395 37 H HN 0.311 nan 8.280 nan 0.000 0.530 38 I N 0.802 121.441 120.570 0.115 0.000 2.202 38 I HA -0.212 3.974 4.170 0.027 0.000 0.242 38 I C 2.503 178.648 176.117 0.047 0.000 1.091 38 I CA 0.957 62.302 61.300 0.075 0.000 1.368 38 I CB -0.712 37.329 38.000 0.068 0.000 1.058 38 I HN 0.166 nan 8.210 nan 0.000 0.410 39 R N 0.710 121.227 120.500 0.027 0.000 2.081 39 R HA -0.175 4.181 4.340 0.027 0.000 0.235 39 R C 1.738 178.048 176.300 0.016 0.000 1.131 39 R CA 1.552 57.659 56.100 0.012 0.000 0.960 39 R CB -0.266 30.032 30.300 -0.003 0.000 0.856 39 R HN 0.352 nan 8.270 nan 0.000 0.436 40 D N 0.324 120.735 120.400 0.018 0.000 2.312 40 D HA -0.039 4.617 4.640 0.027 0.000 0.211 40 D C 1.559 177.895 176.300 0.059 0.000 0.964 40 D CA 0.822 54.840 54.000 0.031 0.000 0.877 40 D CB -0.051 40.762 40.800 0.022 0.000 0.924 40 D HN 0.227 nan 8.370 nan 0.000 0.515 41 A N 0.615 123.473 122.820 0.064 0.000 2.019 41 A HA -0.223 4.113 4.320 0.027 0.000 0.219 41 A C 2.076 179.691 177.584 0.053 0.000 1.164 41 A CA 1.485 53.562 52.037 0.066 0.000 0.644 41 A CB -0.417 18.615 19.000 0.053 0.000 0.805 41 A HN 0.265 nan 8.150 nan 0.000 0.449 42 E N -0.143 120.079 120.200 0.036 0.000 2.028 42 E HA -0.095 4.271 4.350 0.027 0.000 0.191 42 E C 2.012 178.628 176.600 0.026 0.000 0.988 42 E CA 1.001 57.414 56.400 0.023 0.000 0.799 42 E CB -0.235 29.469 29.700 0.006 0.000 0.755 42 E HN 0.525 nan 8.360 nan 0.000 0.447 43 A N 0.696 123.532 122.820 0.026 0.000 2.168 43 A HA -0.079 4.257 4.320 0.027 0.000 0.215 43 A C 0.794 178.400 177.584 0.037 0.000 1.152 43 A CA 0.531 52.584 52.037 0.026 0.000 0.716 43 A CB -0.038 18.974 19.000 0.020 0.000 0.794 43 A HN 0.220 nan 8.150 nan 0.000 0.465 44 D N 0.565 120.997 120.400 0.054 0.000 2.365 44 D HA 0.145 4.801 4.640 0.027 0.000 0.237 44 D C 0.641 176.980 176.300 0.065 0.000 1.190 44 D CA -0.084 53.958 54.000 0.071 0.000 0.867 44 D CB 0.497 41.371 40.800 0.123 0.000 1.050 44 D HN 0.409 nan 8.370 nan 0.000 0.491 45 E N 1.316 121.544 120.200 0.046 0.000 2.427 45 E HA -0.092 4.274 4.350 0.027 0.000 0.196 45 E C 1.533 178.160 176.600 0.045 0.000 1.028 45 E CA 0.337 56.761 56.400 0.040 0.000 0.864 45 E CB 0.239 29.955 29.700 0.028 0.000 0.813 45 E HN 0.484 nan 8.360 nan 0.000 0.514 46 S N 0.043 115.774 115.700 0.052 0.000 2.527 46 S HA 0.012 4.498 4.470 0.027 0.000 0.222 46 S C 0.985 175.643 174.600 0.096 0.000 0.985 46 S CA -0.176 58.060 58.200 0.060 0.000 0.921 46 S CB 0.057 63.280 63.200 0.039 0.000 0.772 46 S HN -0.097 nan 8.310 nan 0.000 0.529 47 V N 2.568 122.547 119.914 0.108 0.000 2.385 47 V HA 0.394 4.530 4.120 0.027 0.000 0.269 47 V C 0.960 177.103 176.094 0.081 0.000 1.043 47 V CA -0.413 61.950 62.300 0.105 0.000 0.906 47 V CB 0.902 32.785 31.823 0.101 0.000 0.995 47 V HN 0.369 nan 8.190 nan 0.000 0.467 48 R N 2.660 123.207 120.500 0.079 0.000 2.344 48 R HA 0.586 4.943 4.340 0.027 0.000 0.209 48 R C 0.373 176.733 176.300 0.101 0.000 0.886 48 R CA 0.506 56.660 56.100 0.090 0.000 1.040 48 R CB 1.024 31.378 30.300 0.090 0.000 1.114 48 R HN 0.747 nan 8.270 nan 0.000 0.547 49 A N 0.253 123.115 122.820 0.070 0.000 2.594 49 A HA 0.576 4.912 4.320 0.027 0.000 0.295 49 A C -1.303 176.295 177.584 0.024 0.000 1.071 49 A CA -0.561 51.506 52.037 0.050 0.000 0.685 49 A CB 1.772 20.796 19.000 0.041 0.000 1.285 49 A HN -0.063 nan 8.150 nan 0.000 0.405 50 V N 1.669 121.592 119.914 0.015 0.000 2.435 50 V HA 0.537 4.673 4.120 0.027 0.000 0.290 50 V C -0.691 175.406 176.094 0.005 0.000 1.030 50 V CA -0.482 61.821 62.300 0.005 0.000 0.881 50 V CB 1.323 33.156 31.823 0.017 0.000 0.983 50 V HN 0.812 nan 8.190 nan 0.000 0.445 51 L N 6.295 127.517 121.223 -0.002 0.000 2.287 51 L HA 0.648 5.004 4.340 0.027 0.000 0.287 51 L C -0.857 176.037 176.870 0.040 0.000 1.022 51 L CA -0.263 54.584 54.840 0.012 0.000 0.814 51 L CB 1.297 43.352 42.059 -0.006 0.000 1.217 51 L HN 0.615 nan 8.230 nan 0.000 0.420 52 L N 5.945 127.222 121.223 0.091 0.000 2.287 52 L HA 0.805 5.161 4.340 0.027 0.000 0.287 52 L C -0.012 177.023 176.870 0.274 0.000 1.022 52 L CA 0.413 55.345 54.840 0.154 0.000 0.814 52 L CB 1.320 43.497 42.059 0.196 0.000 1.217 52 L HN 0.910 nan 8.230 nan 0.000 0.420 53 T N 1.163 115.854 114.554 0.228 0.000 2.716 53 T HA 0.930 5.296 4.350 0.027 0.000 0.286 53 T C -0.246 174.538 174.700 0.140 0.000 1.052 53 T CA -0.449 61.852 62.100 0.335 0.000 1.024 53 T CB 1.402 70.410 68.868 0.234 0.000 1.349 53 T HN 0.772 nan 8.240 nan 0.000 0.525 54 G N -0.598 108.322 108.800 0.200 0.000 2.591 54 G HA2 0.701 4.677 3.960 0.027 0.000 0.306 54 G HA3 0.701 4.677 3.960 0.027 0.000 0.306 54 G C -0.501 174.505 174.900 0.176 0.000 1.334 54 G CA -0.563 44.565 45.100 0.047 0.000 0.981 54 G HN 1.018 nan 8.290 nan 0.000 0.491 55 A N 0.392 123.256 122.820 0.074 0.000 2.332 55 A HA 0.895 5.231 4.320 0.027 0.000 0.258 55 A C 1.230 178.879 177.584 0.108 0.000 1.087 55 A CA 1.023 53.102 52.037 0.071 0.000 0.802 55 A CB 0.138 19.152 19.000 0.023 0.000 1.042 55 A HN 2.718 nan 8.150 nan 0.000 0.489 56 G N 0.575 109.435 108.800 0.101 0.000 2.542 56 G HA2 -0.215 3.761 3.960 0.027 0.000 0.235 56 G HA3 -0.215 3.761 3.960 0.027 0.000 0.235 56 G C 0.572 175.615 174.900 0.238 0.000 1.286 56 G CA 0.360 45.526 45.100 0.110 0.000 0.904 56 G HN 0.856 nan 8.290 nan 0.000 0.577 57 R N 0.566 121.152 120.500 0.143 0.000 2.236 57 R HA 0.443 4.799 4.340 0.027 0.000 0.208 57 R C 1.098 177.382 176.300 -0.026 0.000 1.036 57 R CA 1.244 57.417 56.100 0.122 0.000 1.001 57 R CB -0.017 30.312 30.300 0.048 0.000 0.896 57 R HN 1.117 nan 8.270 nan 0.000 0.464 58 A N -0.567 122.171 122.820 -0.136 0.000 2.449 58 A HA 0.294 4.630 4.320 0.027 0.000 0.302 58 A C -0.139 177.233 177.584 -0.354 0.000 1.048 58 A CA -0.772 51.045 52.037 -0.366 0.000 0.708 58 A CB 0.702 19.579 19.000 -0.204 0.000 1.274 58 A HN 0.109 nan 8.150 nan 0.000 0.410 59 F N 1.766 121.362 119.950 -0.591 0.000 2.025 59 F HA -0.019 4.531 4.527 0.039 0.000 0.297 59 F C 0.898 176.599 175.800 -0.164 0.000 1.132 59 F CA 1.966 59.791 58.000 -0.292 0.000 1.191 59 F CB 0.018 38.840 39.000 -0.297 0.000 0.963 59 F HN 0.807 nan 8.300 nan 0.000 0.481 60 C N 0.117 119.282 119.300 -0.225 0.000 3.135 60 C HA 0.373 4.849 4.460 0.027 0.000 0.428 60 C C 0.714 175.632 174.990 -0.120 0.000 0.972 60 C CA -0.353 58.519 59.018 -0.242 0.000 1.218 60 C CB 0.279 27.794 27.740 -0.375 0.000 1.595 60 C HN 0.395 nan 8.230 nan 0.000 0.576 61 S N 2.953 118.597 115.700 -0.094 0.000 2.593 61 S HA 0.503 4.989 4.470 0.027 0.000 0.217 61 S C 0.993 175.556 174.600 -0.061 0.000 0.966 61 S CA 0.890 59.044 58.200 -0.077 0.000 0.914 61 S CB -0.013 63.162 63.200 -0.043 0.000 0.776 61 S HN 1.996 nan 8.310 nan 0.000 0.523 62 G N 0.636 109.432 108.800 -0.006 0.000 2.500 62 G HA2 0.150 4.126 3.960 0.027 0.000 0.209 62 G HA3 0.150 4.126 3.960 0.027 0.000 0.209 62 G C -0.074 174.872 174.900 0.077 0.000 1.283 62 G CA -0.793 44.343 45.100 0.060 0.000 0.960 62 G HN 0.621 nan 8.290 nan 0.000 0.528 63 G N -0.189 108.662 108.800 0.086 0.000 2.527 63 G HA2 0.656 4.632 3.960 0.027 0.000 0.248 63 G HA3 0.656 4.632 3.960 0.027 0.000 0.248 63 G C 0.630 175.549 174.900 0.032 0.000 1.231 63 G CA 1.482 46.614 45.100 0.054 0.000 0.838 63 G HN 1.855 nan 8.290 nan 0.000 0.570 70 T N -0.479 114.049 114.554 -0.044 0.000 2.595 70 T HA -0.115 4.252 4.350 0.027 0.000 0.264 70 T C 2.080 176.741 174.700 -0.065 0.000 1.058 70 T CA 1.908 63.968 62.100 -0.067 0.000 1.166 70 T CB -0.260 68.547 68.868 -0.102 0.000 0.863 70 T HN 0.425 nan 8.240 nan 0.000 0.415 71 A N 1.617 124.403 122.820 -0.056 0.000 1.884 71 A HA -0.035 4.301 4.320 0.027 0.000 0.219 71 A C 2.640 180.193 177.584 -0.052 0.000 1.197 71 A CA 2.291 54.297 52.037 -0.052 0.000 0.637 71 A CB -1.596 17.379 19.000 -0.041 0.000 0.827 71 A HN 0.543 nan 8.150 nan 0.000 0.450 72 G N -0.838 107.934 108.800 -0.046 0.000 2.480 72 G HA2 -0.029 3.947 3.960 0.027 0.000 0.216 72 G HA3 -0.029 3.947 3.960 0.027 0.000 0.216 72 G C 1.795 176.656 174.900 -0.065 0.000 1.200 72 G CA 1.780 46.851 45.100 -0.047 0.000 0.782 72 G HN 0.936 nan 8.290 nan 0.000 0.554 73 A N 0.945 123.722 122.820 -0.071 0.000 1.930 73 A HA 0.336 4.673 4.320 0.027 0.000 0.217 73 A C 2.800 180.298 177.584 -0.143 0.000 1.175 73 A CA 2.128 54.103 52.037 -0.103 0.000 0.627 73 A CB -0.709 18.240 19.000 -0.086 0.000 0.815 73 A HN 0.806 nan 8.150 nan 0.000 0.443 74 A N 0.223 122.977 122.820 -0.111 0.000 1.902 74 A HA -0.188 4.149 4.320 0.027 0.000 0.217 74 A C 1.768 179.287 177.584 -0.109 0.000 1.181 74 A CA 1.983 53.953 52.037 -0.112 0.000 0.623 74 A CB -0.596 18.354 19.000 -0.083 0.000 0.818 74 A HN 0.440 nan 8.150 nan 0.000 0.443 75 D N -0.063 120.286 120.400 -0.085 0.000 2.117 75 D HA -0.004 4.652 4.640 0.027 0.000 0.198 75 D C 2.234 178.489 176.300 -0.076 0.000 0.982 75 D CA 1.548 55.508 54.000 -0.066 0.000 0.828 75 D CB -0.420 40.350 40.800 -0.051 0.000 0.967 75 D HN 0.413 nan 8.370 nan 0.000 0.464 76 A N 0.894 123.655 122.820 -0.099 0.000 1.898 76 A HA 0.009 4.345 4.320 0.027 0.000 0.216 76 A C 2.287 179.781 177.584 -0.149 0.000 1.181 76 A CA 2.080 54.056 52.037 -0.102 0.000 0.620 76 A CB -0.782 18.158 19.000 -0.100 0.000 0.819 76 A HN 0.220 nan 8.150 nan 0.000 0.442 77 A N 0.460 123.106 122.820 -0.290 0.000 1.883 77 A HA -0.230 4.106 4.320 0.027 0.000 0.217 77 A C 1.928 179.439 177.584 -0.122 0.000 1.186 77 A CA 1.932 53.645 52.037 -0.540 0.000 0.624 77 A CB -0.708 17.684 19.000 -1.014 0.000 0.822 77 A HN 0.530 nan 8.150 nan 0.000 0.444 78 N N -0.310 118.353 118.700 -0.061 0.000 2.149 78 N HA -0.132 4.625 4.740 0.027 0.000 0.188 78 N C 1.815 177.352 175.510 0.045 0.000 1.019 78 N CA 1.276 54.345 53.050 0.031 0.000 0.857 78 N CB -0.429 38.058 38.487 -0.000 0.000 0.997 78 N HN 0.513 nan 8.380 nan 0.000 0.426 79 R N 0.255 120.761 120.500 0.011 0.000 2.092 79 R HA 0.004 4.360 4.340 0.027 0.000 0.231 79 R C 2.067 178.398 176.300 0.052 0.000 1.119 79 R CA 0.658 56.770 56.100 0.020 0.000 0.970 79 R CB -0.309 29.989 30.300 -0.003 0.000 0.864 79 R HN 0.046 nan 8.270 nan 0.000 0.440 80 V N 0.480 120.442 119.914 0.081 0.000 2.287 80 V HA -0.238 3.899 4.120 0.027 0.000 0.248 80 V C 2.363 178.554 176.094 0.161 0.000 1.053 80 V CA 1.656 64.040 62.300 0.140 0.000 1.027 80 V CB -0.330 31.635 31.823 0.238 0.000 0.646 80 V HN 0.125 nan 8.190 nan 0.000 0.447 81 V N -0.198 119.839 119.914 0.206 0.000 2.287 81 V HA -0.284 3.853 4.120 0.027 0.000 0.248 81 V C 2.604 178.752 176.094 0.089 0.000 1.053 81 V CA 2.182 64.576 62.300 0.156 0.000 1.027 81 V CB -0.778 31.154 31.823 0.180 0.000 0.646 81 V HN 0.476 nan 8.190 nan 0.000 0.447 82 R N -0.079 120.465 120.500 0.072 0.000 2.105 82 R HA -0.159 4.197 4.340 0.027 0.000 0.239 82 R C 2.403 178.723 176.300 0.035 0.000 1.135 82 R CA 1.513 57.639 56.100 0.042 0.000 0.967 82 R CB -0.600 29.718 30.300 0.029 0.000 0.861 82 R HN 0.556 nan 8.270 nan 0.000 0.442 83 A N 1.081 123.926 122.820 0.043 0.000 1.930 83 A HA -0.127 4.210 4.320 0.027 0.000 0.217 83 A C 2.130 179.736 177.584 0.037 0.000 1.175 83 A CA 1.151 53.209 52.037 0.035 0.000 0.627 83 A CB -0.371 18.653 19.000 0.040 0.000 0.815 83 A HN 0.171 nan 8.150 nan 0.000 0.443 84 I N 0.153 120.754 120.570 0.052 0.000 2.202 84 I HA -0.208 3.978 4.170 0.027 0.000 0.242 84 I C 2.792 178.927 176.117 0.030 0.000 1.091 84 I CA 1.817 63.145 61.300 0.047 0.000 1.368 84 I CB -0.409 37.627 38.000 0.061 0.000 1.058 84 I HN 0.523 nan 8.210 nan 0.000 0.410 85 T N -3.189 111.381 114.554 0.028 0.000 2.995 85 T HA -0.009 4.357 4.350 0.027 0.000 0.269 85 T C 1.727 176.429 174.700 0.004 0.000 1.091 85 T CA 1.138 63.248 62.100 0.016 0.000 1.128 85 T CB -0.155 68.724 68.868 0.018 0.000 0.891 85 T HN 0.138 nan 8.240 nan 0.000 0.492 86 S N 0.701 116.402 115.700 0.002 0.000 2.524 86 S HA 0.329 4.815 4.470 0.027 0.000 0.216 86 S C 0.424 175.010 174.600 -0.023 0.000 0.987 86 S CA -0.538 57.653 58.200 -0.015 0.000 0.909 86 S CB -0.253 62.939 63.200 -0.013 0.000 0.781 86 S HN 0.479 nan 8.310 nan 0.000 0.521 87 L N 5.060 126.279 121.223 -0.007 0.000 2.433 87 L HA 0.259 4.616 4.340 0.027 0.000 0.275 87 L C -2.254 174.608 176.870 -0.012 0.000 1.128 87 L CA -1.593 53.244 54.840 -0.005 0.000 0.875 87 L CB 0.211 42.279 42.059 0.014 0.000 1.171 87 L HN -0.133 nan 8.230 nan 0.000 0.463 88 P HA 0.053 nan 4.420 nan 0.000 0.254 88 P C -0.972 176.338 177.300 0.018 0.000 1.631 88 P CA 0.314 63.387 63.100 -0.045 0.000 0.861 88 P CB -0.210 31.420 31.700 -0.118 0.000 1.663 89 K N 0.553 120.978 120.400 0.041 0.000 2.477 89 K HA 0.514 4.850 4.320 0.027 0.000 0.255 89 K C -3.011 173.624 176.600 0.059 0.000 0.952 89 K CA -2.740 53.596 56.287 0.080 0.000 0.826 89 K CB 1.829 34.371 32.500 0.071 0.000 1.331 89 K HN -0.198 nan 8.250 nan 0.000 0.437 90 P HA 0.086 nan 4.420 nan 0.000 0.271 90 P C -0.895 176.398 177.300 -0.012 0.000 1.220 90 P CA -0.381 62.702 63.100 -0.029 0.000 0.768 90 P CB 0.612 32.233 31.700 -0.131 0.000 0.848 91 V N 5.636 125.541 119.914 -0.015 0.000 2.409 91 V HA 0.378 4.514 4.120 0.027 0.000 0.291 91 V C 0.308 176.398 176.094 -0.008 0.000 1.020 91 V CA -0.437 61.865 62.300 0.003 0.000 0.848 91 V CB 1.188 33.025 31.823 0.023 0.000 0.990 91 V HN 0.374 nan 8.190 nan 0.000 0.430 92 I N 4.098 124.664 120.570 -0.008 0.000 2.339 92 I HA 0.652 4.838 4.170 0.027 0.000 0.290 92 I C 0.571 176.701 176.117 0.021 0.000 0.994 92 I CA -0.428 60.862 61.300 -0.016 0.000 1.191 92 I CB 1.746 39.715 38.000 -0.052 0.000 1.343 92 I HN 0.660 nan 8.210 nan 0.000 0.458 93 A N 4.814 127.646 122.820 0.021 0.000 2.320 93 A HA 0.653 4.989 4.320 0.027 0.000 0.287 93 A C 0.460 178.050 177.584 0.010 0.000 1.181 93 A CA -0.363 51.692 52.037 0.030 0.000 0.831 93 A CB 0.257 19.210 19.000 -0.079 0.000 1.102 93 A HN 0.859 nan 8.150 nan 0.000 0.513 94 G N 1.552 110.413 108.800 0.101 0.000 2.356 94 G HA2 0.499 4.476 3.960 0.027 0.000 0.312 94 G HA3 0.499 4.476 3.960 0.027 0.000 0.312 94 G C -0.652 174.363 174.900 0.192 0.000 1.096 94 G CA -0.189 45.029 45.100 0.197 0.000 0.950 94 G HN 0.663 nan 8.290 nan 0.000 0.428 95 V N 5.653 125.573 119.914 0.009 0.000 2.347 95 V HA 0.385 4.521 4.120 0.027 0.000 0.280 95 V C -0.003 175.946 176.094 -0.243 0.000 1.021 95 V CA -0.837 61.285 62.300 -0.296 0.000 0.847 95 V CB 0.757 32.256 31.823 -0.540 0.000 0.990 95 V HN 0.902 nan 8.190 nan 0.000 0.444 96 H N 3.161 122.069 119.070 -0.270 0.000 2.670 96 H HA 0.772 5.343 4.556 0.026 0.000 0.361 96 H C 0.452 175.635 175.328 -0.242 0.000 1.169 96 H CA -0.023 55.795 56.048 -0.382 0.000 1.198 96 H CB 1.738 31.293 29.762 -0.344 0.000 1.700 96 H HN 0.892 nan 8.280 nan 0.000 0.542 97 G N 0.893 109.462 108.800 -0.386 0.000 2.574 97 G HA2 -0.201 3.775 3.960 0.027 0.000 0.282 97 G HA3 -0.201 3.775 3.960 0.027 0.000 0.282 97 G C -0.085 174.456 174.900 -0.598 0.000 1.257 97 G CA 0.818 45.694 45.100 -0.374 0.000 0.956 97 G HN 1.262 nan 8.290 nan 0.000 0.560 98 A N -0.103 122.324 122.820 -0.655 0.000 2.409 98 A HA 0.772 5.108 4.320 0.027 0.000 0.262 98 A C 0.623 177.810 177.584 -0.662 0.000 1.113 98 A CA 1.151 52.569 52.037 -1.032 0.000 0.790 98 A CB 0.536 19.162 19.000 -0.624 0.000 1.046 98 A HN 2.460 nan 8.150 nan 0.000 0.496 99 A N 3.139 125.505 122.820 -0.758 0.000 2.483 99 A HA 0.596 4.932 4.320 0.027 0.000 0.308 99 A C -0.770 176.671 177.584 -0.239 0.000 1.291 99 A CA -0.341 51.486 52.037 -0.350 0.000 0.774 99 A CB 0.543 19.261 19.000 -0.469 0.000 1.134 99 A HN 0.959 nan 8.150 nan 0.000 0.471 100 V N 2.102 121.925 119.914 -0.151 0.000 2.656 100 V HA 0.784 4.920 4.120 0.027 0.000 0.307 100 V C 1.148 177.164 176.094 -0.130 0.000 1.051 100 V CA 0.498 62.722 62.300 -0.127 0.000 0.893 100 V CB 1.043 32.784 31.823 -0.136 0.000 0.999 100 V HN 1.908 nan 8.190 nan 0.000 0.426 101 G N 3.761 112.431 108.800 -0.218 0.000 2.622 101 G HA2 -0.396 3.580 3.960 0.027 0.000 0.307 101 G HA3 -0.396 3.580 3.960 0.027 0.000 0.307 101 G C 0.701 175.736 174.900 0.225 0.000 1.226 101 G CA 1.324 46.193 45.100 -0.386 0.000 0.997 101 G HN 1.011 nan 8.290 nan 0.000 0.551 102 F N 3.216 123.281 119.950 0.192 0.000 2.250 102 F HA 0.097 4.644 4.527 0.033 0.000 0.301 102 F C 2.632 178.518 175.800 0.142 0.000 1.077 102 F CA 2.323 60.445 58.000 0.202 0.000 1.348 102 F CB -0.714 38.372 39.000 0.144 0.000 1.040 102 F HN 0.556 nan 8.300 nan 0.000 0.509 103 G N -0.572 108.211 108.800 -0.028 0.000 2.442 103 G HA2 -0.364 3.612 3.960 0.027 0.000 0.219 103 G HA3 -0.364 3.612 3.960 0.027 0.000 0.219 103 G C 1.971 176.899 174.900 0.046 0.000 1.141 103 G CA 1.084 46.167 45.100 -0.029 0.000 0.763 103 G HN 0.555 nan 8.290 nan 0.000 0.554 104 C N 0.594 119.919 119.300 0.042 0.000 2.462 104 C HA 0.003 4.479 4.460 0.027 0.000 0.278 104 C C 3.301 178.318 174.990 0.044 0.000 1.253 104 C CA 1.726 60.824 59.018 0.134 0.000 1.713 104 C CB -0.939 26.918 27.740 0.194 0.000 2.049 104 C HN 0.389 nan 8.230 nan 0.000 0.477 105 S N 0.879 116.549 115.700 -0.050 0.000 2.387 105 S HA -0.210 4.276 4.470 0.027 0.000 0.230 105 S C 1.575 176.030 174.600 -0.240 0.000 1.035 105 S CA 1.729 59.860 58.200 -0.116 0.000 1.014 105 S CB -0.603 62.554 63.200 -0.071 0.000 0.836 105 S HN 0.650 nan 8.310 nan 0.000 0.466 106 L N 1.987 122.917 121.223 -0.488 0.000 2.005 106 L HA 0.021 4.378 4.340 0.027 0.000 0.207 106 L C 2.417 179.291 176.870 0.006 0.000 1.072 106 L CA 1.941 56.576 54.840 -0.342 0.000 0.744 106 L CB -1.182 40.623 42.059 -0.422 0.000 0.895 106 L HN 0.225 nan 8.230 nan 0.000 0.433 107 A N -0.290 122.596 122.820 0.111 0.000 1.892 107 A HA -0.204 4.133 4.320 0.027 0.000 0.218 107 A C 2.234 179.819 177.584 0.001 0.000 1.188 107 A CA 2.247 54.302 52.037 0.030 0.000 0.631 107 A CB -1.081 17.899 19.000 -0.034 0.000 0.822 107 A HN 0.529 nan 8.150 nan 0.000 0.447 108 L N -0.982 120.236 121.223 -0.009 0.000 2.376 108 L HA -0.065 4.291 4.340 0.027 0.000 0.219 108 L C 2.841 179.701 176.870 -0.016 0.000 1.133 108 L CA 0.606 55.426 54.840 -0.034 0.000 0.816 108 L CB -0.513 41.523 42.059 -0.038 0.000 0.933 108 L HN 0.449 nan 8.230 nan 0.000 0.449 109 A N -0.726 122.091 122.820 -0.005 0.000 2.067 109 A HA -0.091 4.245 4.320 0.027 0.000 0.219 109 A C 1.346 178.939 177.584 0.015 0.000 1.158 109 A CA 0.393 52.437 52.037 0.012 0.000 0.661 109 A CB -0.678 18.339 19.000 0.029 0.000 0.801 109 A HN 0.447 nan 8.150 nan 0.000 0.452 110 C N 0.114 119.423 119.300 0.014 0.000 2.580 110 C HA 0.199 4.675 4.460 0.027 0.000 0.371 110 C C 1.491 176.480 174.990 -0.001 0.000 1.308 110 C CA -0.488 58.538 59.018 0.015 0.000 2.428 110 C CB 0.334 28.088 27.740 0.023 0.000 2.529 110 C HN 0.604 nan 8.230 nan 0.000 0.657 111 D N 0.184 120.579 120.400 -0.009 0.000 2.149 111 D HA 0.039 4.695 4.640 0.027 0.000 0.201 111 D C 0.091 176.382 176.300 -0.015 0.000 0.972 111 D CA 1.385 55.372 54.000 -0.023 0.000 0.835 111 D CB 0.174 40.944 40.800 -0.049 0.000 0.966 111 D HN 0.419 nan 8.370 nan 0.000 0.476 112 L N 0.518 121.736 121.223 -0.008 0.000 2.422 112 L HA 0.425 4.781 4.340 0.027 0.000 0.264 112 L C -0.918 175.970 176.870 0.030 0.000 0.984 112 L CA -0.800 54.062 54.840 0.037 0.000 0.819 112 L CB 3.296 45.366 42.059 0.019 0.000 1.330 112 L HN -0.357 nan 8.230 nan 0.000 0.410 113 V N 3.066 123.023 119.914 0.072 0.000 2.444 113 V HA 0.406 4.542 4.120 0.027 0.000 0.294 113 V C -0.311 175.851 176.094 0.113 0.000 1.022 113 V CA -0.645 61.684 62.300 0.048 0.000 0.850 113 V CB 2.306 34.135 31.823 0.010 0.000 0.992 113 V HN 0.417 nan 8.190 nan 0.000 0.426 114 V N 4.410 124.374 119.914 0.083 0.000 2.333 114 V HA 0.723 4.859 4.120 0.027 0.000 0.274 114 V C 0.473 176.711 176.094 0.241 0.000 1.028 114 V CA -0.442 61.940 62.300 0.137 0.000 0.851 114 V CB 1.380 33.212 31.823 0.016 0.000 1.000 114 V HN 0.950 nan 8.190 nan 0.000 0.456 115 A N 4.430 127.374 122.820 0.207 0.000 2.288 115 A HA 0.867 5.203 4.320 0.027 0.000 0.320 115 A C 0.441 178.045 177.584 0.033 0.000 1.217 115 A CA -0.266 51.844 52.037 0.122 0.000 0.840 115 A CB 0.940 20.058 19.000 0.197 0.000 1.179 115 A HN 1.203 nan 8.150 nan 0.000 0.504 116 A N 4.016 126.656 122.820 -0.299 0.000 2.425 116 A HA 0.546 4.882 4.320 0.027 0.000 0.242 116 A C -1.337 176.153 177.584 -0.156 0.000 1.077 116 A CA -1.063 50.732 52.037 -0.402 0.000 0.781 116 A CB -0.230 18.234 19.000 -0.894 0.000 1.020 116 A HN 0.585 nan 8.150 nan 0.000 0.494 117 P HA -0.157 nan 4.420 nan 0.000 0.216 117 P C 1.000 178.273 177.300 -0.045 0.000 1.150 117 P CA 2.276 65.348 63.100 -0.047 0.000 0.843 117 P CB 0.166 31.849 31.700 -0.027 0.000 0.787 118 A N -0.978 121.806 122.820 -0.061 0.000 2.345 118 A HA 0.224 4.560 4.320 0.027 0.000 0.225 118 A C 1.009 178.586 177.584 -0.012 0.000 1.243 118 A CA 0.010 52.031 52.037 -0.028 0.000 0.875 118 A CB -0.891 18.098 19.000 -0.017 0.000 0.929 118 A HN 0.288 nan 8.150 nan 0.000 0.502 119 S N -0.136 115.507 115.700 -0.096 0.000 2.614 119 S HA 0.600 5.086 4.470 0.027 0.000 0.265 119 S C -0.306 174.226 174.600 -0.113 0.000 1.303 119 S CA -0.063 58.009 58.200 -0.215 0.000 1.000 119 S CB 0.346 63.334 63.200 -0.353 0.000 0.935 119 S HN 0.974 nan 8.310 nan 0.000 0.551 120 Y N -2.441 117.572 120.300 -0.477 0.000 2.638 120 Y HA 0.785 5.345 4.550 0.016 0.000 0.335 120 Y C -1.898 173.573 175.900 -0.716 0.000 1.155 120 Y CA -1.962 55.897 58.100 -0.402 0.000 1.046 120 Y CB 0.751 39.102 38.460 -0.182 0.000 1.303 120 Y HN 0.526 nan 8.280 nan 0.000 0.460 121 F N 1.511 121.505 119.950 0.073 0.000 2.529 121 F HA 0.645 5.195 4.527 0.038 0.000 0.320 121 F C -0.395 175.473 175.800 0.113 0.000 1.118 121 F CA -0.573 57.433 58.000 0.010 0.000 0.915 121 F CB 2.424 41.418 39.000 -0.010 0.000 1.161 121 F HN 0.641 nan 8.300 nan 0.000 0.445 122 Q N 3.641 123.570 119.800 0.215 0.000 2.327 122 Q HA 0.472 4.829 4.340 0.027 0.000 0.265 122 Q C -2.065 174.018 176.000 0.138 0.000 0.993 122 Q CA -0.626 55.293 55.803 0.193 0.000 0.885 122 Q CB 2.108 30.977 28.738 0.217 0.000 1.379 122 Q HN 0.799 nan 8.270 nan 0.000 0.408 123 L N 3.377 124.708 121.223 0.180 0.000 2.314 123 L HA 0.497 4.853 4.340 0.027 0.000 0.275 123 L C 0.735 177.686 176.870 0.134 0.000 1.068 123 L CA -0.215 54.771 54.840 0.243 0.000 0.894 123 L CB 0.865 43.163 42.059 0.399 0.000 1.275 123 L HN 0.810 nan 8.230 nan 0.000 0.432 124 A N 1.787 124.533 122.820 -0.124 0.000 2.251 124 A HA 0.097 4.433 4.320 0.027 0.000 0.209 124 A C 1.622 179.148 177.584 -0.097 0.000 1.187 124 A CA 0.098 52.074 52.037 -0.102 0.000 0.823 124 A CB -0.330 18.576 19.000 -0.156 0.000 0.846 124 A HN 0.611 nan 8.150 nan 0.000 0.486 125 F N 1.324 121.292 119.950 0.030 0.000 2.063 125 F HA -0.282 4.259 4.527 0.023 0.000 0.298 125 F C 2.923 178.739 175.800 0.026 0.000 1.109 125 F CA 2.144 60.159 58.000 0.024 0.000 1.212 125 F CB -1.237 37.777 39.000 0.023 0.000 0.973 125 F HN 0.368 nan 8.300 nan 0.000 0.480 126 T N -1.723 112.969 114.554 0.230 0.000 2.929 126 T HA -0.125 4.242 4.350 0.027 0.000 0.271 126 T C 2.079 176.833 174.700 0.090 0.000 1.085 126 T CA 1.304 63.456 62.100 0.086 0.000 1.125 126 T CB -0.967 67.925 68.868 0.040 0.000 0.874 126 T HN 0.368 nan 8.240 nan 0.000 0.494 127 R N 1.391 121.985 120.500 0.156 0.000 2.152 127 R HA 0.176 4.533 4.340 0.027 0.000 0.232 127 R C 2.562 179.082 176.300 0.366 0.000 1.117 127 R CA 1.586 57.832 56.100 0.245 0.000 0.981 127 R CB -1.494 28.890 30.300 0.140 0.000 0.870 127 R HN 0.899 nan 8.270 nan 0.000 0.451 128 V N -3.754 116.319 119.914 0.264 0.000 3.376 128 V HA 0.580 4.716 4.120 0.027 0.000 0.313 128 V C 1.294 177.622 176.094 0.389 0.000 1.393 128 V CA 0.223 62.713 62.300 0.316 0.000 1.125 128 V CB -0.307 31.608 31.823 0.153 0.000 1.037 128 V HN 1.035 nan 8.190 nan 0.000 0.440 129 G N 0.728 109.633 108.800 0.176 0.000 2.160 129 G HA2 -0.214 3.763 3.960 0.027 0.000 0.244 129 G HA3 -0.214 3.763 3.960 0.027 0.000 0.244 129 G C -0.218 174.731 174.900 0.082 0.000 1.022 129 G CA 0.738 45.798 45.100 -0.066 0.000 0.741 129 G HN 0.580 nan 8.290 nan 0.000 0.508 130 L N -0.798 120.507 121.223 0.136 0.000 2.299 130 L HA 0.891 5.247 4.340 0.027 0.000 0.268 130 L C 0.899 177.808 176.870 0.064 0.000 1.012 130 L CA -1.390 53.520 54.840 0.117 0.000 0.816 130 L CB 1.626 43.814 42.059 0.215 0.000 1.355 130 L HN 0.408 nan 8.230 nan 0.000 0.457 131 M N -0.525 119.036 119.600 -0.064 0.000 2.724 131 M HA 0.657 5.153 4.480 0.027 0.000 0.310 131 M C -2.731 173.152 176.300 -0.694 0.000 1.217 131 M CA -1.950 53.220 55.300 -0.216 0.000 0.894 131 M CB 1.713 34.205 32.600 -0.180 0.000 1.719 131 M HN 0.051 nan 8.290 nan 0.000 0.479 132 P HA 0.164 nan 4.420 nan 0.000 0.269 132 P C -1.649 175.162 177.300 -0.815 0.000 1.215 132 P CA 0.154 62.516 63.100 -1.231 0.000 0.780 132 P CB 0.396 31.838 31.700 -0.429 0.000 0.898 133 D N -0.948 119.072 120.400 -0.634 0.000 2.714 133 D HA 0.478 5.134 4.640 0.027 0.000 0.278 133 D C 0.828 177.197 176.300 0.114 0.000 1.102 133 D CA -0.547 53.360 54.000 -0.154 0.000 1.108 133 D CB 0.082 40.859 40.800 -0.038 0.000 1.444 133 D HN 0.550 nan 8.370 nan 0.000 0.568 134 G N -1.825 107.088 108.800 0.188 0.000 2.212 134 G HA2 0.048 4.024 3.960 0.027 0.000 0.266 134 G HA3 0.048 4.024 3.960 0.027 0.000 0.266 134 G C 1.174 176.187 174.900 0.190 0.000 0.978 134 G CA 0.983 46.297 45.100 0.356 0.000 0.632 134 G HN 1.861 nan 8.290 nan 0.000 0.537 135 G N -0.964 107.886 108.800 0.084 0.000 2.159 135 G HA2 0.164 4.140 3.960 0.027 0.000 0.227 135 G HA3 0.164 4.140 3.960 0.027 0.000 0.227 135 G C 1.613 176.532 174.900 0.032 0.000 0.986 135 G CA 1.202 46.329 45.100 0.045 0.000 0.651 135 G HN 2.034 nan 8.290 nan 0.000 0.523 136 A N 0.666 123.510 122.820 0.040 0.000 1.948 136 A HA 0.093 4.429 4.320 0.027 0.000 0.220 136 A C 2.603 180.193 177.584 0.011 0.000 1.177 136 A CA 2.771 54.831 52.037 0.039 0.000 0.636 136 A CB -0.707 18.336 19.000 0.071 0.000 0.815 136 A HN 1.171 nan 8.150 nan 0.000 0.449 137 S N -0.342 115.347 115.700 -0.019 0.000 2.419 137 S HA 0.003 4.489 4.470 0.027 0.000 0.233 137 S C 2.035 176.625 174.600 -0.017 0.000 1.016 137 S CA 1.180 59.364 58.200 -0.026 0.000 0.974 137 S CB -0.275 62.895 63.200 -0.049 0.000 0.786 137 S HN 0.827 nan 8.310 nan 0.000 0.492 138 A N 0.806 123.620 122.820 -0.010 0.000 1.997 138 A HA 0.336 4.672 4.320 0.027 0.000 0.212 138 A C 1.986 179.568 177.584 -0.004 0.000 1.178 138 A CA 0.225 52.258 52.037 -0.008 0.000 0.698 138 A CB -0.331 18.666 19.000 -0.005 0.000 0.842 138 A HN 0.398 nan 8.150 nan 0.000 0.458 139 L N -0.558 120.667 121.223 0.004 0.000 2.044 139 L HA -0.100 4.256 4.340 0.027 0.000 0.205 139 L C 2.494 179.362 176.870 -0.003 0.000 1.075 139 L CA 0.979 55.821 54.840 0.003 0.000 0.747 139 L CB -0.577 41.487 42.059 0.009 0.000 0.903 139 L HN 0.320 nan 8.230 nan 0.000 0.435 140 L N -0.318 120.908 121.223 0.006 0.000 2.046 140 L HA -0.138 4.218 4.340 0.027 0.000 0.208 140 L C -0.307 176.558 176.870 -0.009 0.000 1.077 140 L CA 1.405 56.250 54.840 0.009 0.000 0.747 140 L CB -1.398 40.681 42.059 0.034 0.000 0.896 140 L HN 0.215 nan 8.230 nan 0.000 0.432 141 P HA -0.140 nan 4.420 nan 0.000 0.223 141 P C 1.455 178.733 177.300 -0.036 0.000 1.151 141 P CA 0.936 64.016 63.100 -0.033 0.000 0.787 141 P CB 0.135 31.816 31.700 -0.032 0.000 0.788 142 L N -1.587 119.619 121.223 -0.027 0.000 2.591 142 L HA 0.121 4.477 4.340 0.027 0.000 0.228 142 L C 1.761 178.612 176.870 -0.032 0.000 1.133 142 L CA 0.977 55.800 54.840 -0.028 0.000 0.880 142 L CB -1.058 40.989 42.059 -0.020 0.000 1.033 142 L HN 0.068 nan 8.230 nan 0.000 0.450 143 L N -0.838 120.366 121.223 -0.031 0.000 2.349 143 L HA 0.110 4.466 4.340 0.027 0.000 0.200 143 L C 1.796 178.646 176.870 -0.033 0.000 1.064 143 L CA 0.665 55.485 54.840 -0.033 0.000 0.821 143 L CB 0.133 42.174 42.059 -0.031 0.000 1.027 143 L HN 0.126 nan 8.230 nan 0.000 0.476 144 I N -3.554 116.994 120.570 -0.036 0.000 4.338 144 I HA 0.571 4.758 4.170 0.027 0.000 0.329 144 I C 0.597 176.622 176.117 -0.152 0.000 1.378 144 I CA -0.173 61.084 61.300 -0.071 0.000 1.170 144 I CB 0.658 38.656 38.000 -0.003 0.000 1.206 144 I HN 0.148 nan 8.210 nan 0.000 0.432 145 G N 2.354 111.090 108.800 -0.107 0.000 2.746 145 G HA2 -0.259 3.718 3.960 0.027 0.000 0.685 145 G HA3 -0.259 3.718 3.960 0.027 0.000 0.685 145 G C 0.218 175.052 174.900 -0.109 0.000 1.350 145 G CA 0.126 45.158 45.100 -0.113 0.000 0.837 145 G HN 0.492 nan 8.290 nan 0.000 0.564 146 R N 0.476 120.922 120.500 -0.090 0.000 2.075 146 R HA 0.121 4.477 4.340 0.027 0.000 0.232 146 R C 3.046 179.293 176.300 -0.087 0.000 1.126 146 R CA 2.433 58.489 56.100 -0.074 0.000 0.963 146 R CB -0.481 29.784 30.300 -0.059 0.000 0.858 146 R HN 1.123 nan 8.270 nan 0.000 0.435 147 A N 1.074 123.826 122.820 -0.114 0.000 1.898 147 A HA -0.118 4.218 4.320 0.027 0.000 0.216 147 A C 2.115 179.608 177.584 -0.151 0.000 1.181 147 A CA 1.243 53.210 52.037 -0.117 0.000 0.620 147 A CB -0.349 18.577 19.000 -0.124 0.000 0.819 147 A HN 0.347 nan 8.150 nan 0.000 0.442 148 R N -0.869 119.478 120.500 -0.254 0.000 2.148 148 R HA -0.041 4.315 4.340 0.027 0.000 0.223 148 R C 2.095 178.321 176.300 -0.123 0.000 1.088 148 R CA 1.538 57.433 56.100 -0.342 0.000 0.985 148 R CB -0.615 29.183 30.300 -0.836 0.000 0.880 148 R HN 0.490 nan 8.270 nan 0.000 0.451 149 T N 0.330 114.835 114.554 -0.081 0.000 2.737 149 T HA -0.164 4.202 4.350 0.027 0.000 0.265 149 T C 1.928 176.635 174.700 0.012 0.000 1.038 149 T CA 1.719 63.818 62.100 -0.002 0.000 1.144 149 T CB -0.242 68.618 68.868 -0.013 0.000 0.866 149 T HN 0.233 nan 8.240 nan 0.000 0.434 150 S N 0.788 116.477 115.700 -0.017 0.000 2.370 150 S HA -0.163 4.323 4.470 0.027 0.000 0.226 150 S C 2.188 176.798 174.600 0.015 0.000 1.033 150 S CA 1.475 59.670 58.200 -0.007 0.000 1.011 150 S CB -0.236 62.949 63.200 -0.025 0.000 0.852 150 S HN 0.436 nan 8.310 nan 0.000 0.457 151 R N 0.064 120.572 120.500 0.013 0.000 2.070 151 R HA -0.032 4.324 4.340 0.027 0.000 0.233 151 R C 2.554 178.913 176.300 0.098 0.000 1.137 151 R CA 1.940 58.070 56.100 0.049 0.000 0.945 151 R CB -0.376 29.952 30.300 0.047 0.000 0.845 151 R HN 0.465 nan 8.270 nan 0.000 0.430 152 M N 0.049 119.729 119.600 0.134 0.000 2.089 152 M HA -0.238 4.258 4.480 0.027 0.000 0.257 152 M C 2.471 178.857 176.300 0.144 0.000 1.071 152 M CA 2.164 57.567 55.300 0.172 0.000 1.096 152 M CB -0.403 32.322 32.600 0.210 0.000 1.330 152 M HN 0.377 nan 8.290 nan 0.000 0.403 153 A N -0.187 122.700 122.820 0.112 0.000 1.898 153 A HA -0.122 4.215 4.320 0.027 0.000 0.216 153 A C 2.090 179.725 177.584 0.085 0.000 1.181 153 A CA 1.574 53.673 52.037 0.104 0.000 0.620 153 A CB -0.501 18.530 19.000 0.052 0.000 0.819 153 A HN 0.492 nan 8.150 nan 0.000 0.442 154 M N -0.558 119.078 119.600 0.060 0.000 2.334 154 M HA -0.055 4.441 4.480 0.027 0.000 0.266 154 M C 2.170 178.505 176.300 0.058 0.000 1.082 154 M CA 1.679 57.005 55.300 0.043 0.000 1.141 154 M CB -0.212 32.402 32.600 0.023 0.000 1.380 154 M HN 0.660 nan 8.290 nan 0.000 0.440 155 T N -2.664 111.935 114.554 0.076 0.000 3.037 155 T HA 0.399 4.766 4.350 0.027 0.000 0.251 155 T C 1.093 175.850 174.700 0.095 0.000 1.079 155 T CA 0.469 62.618 62.100 0.082 0.000 1.067 155 T CB 0.066 68.983 68.868 0.083 0.000 0.948 155 T HN 0.403 nan 8.240 nan 0.000 0.496 156 A N 0.768 123.654 122.820 0.110 0.000 2.832 156 A HA -0.182 4.154 4.320 0.027 0.000 0.280 156 A C 0.080 177.725 177.584 0.101 0.000 1.464 156 A CA 1.061 53.166 52.037 0.114 0.000 0.804 156 A CB -2.578 16.486 19.000 0.106 0.000 1.020 156 A HN 0.773 nan 8.150 nan 0.000 0.563 157 E N -0.086 120.178 120.200 0.107 0.000 2.349 157 E HA 0.411 4.777 4.350 0.027 0.000 0.265 157 E C 0.245 176.900 176.600 0.092 0.000 1.064 157 E CA -0.568 55.883 56.400 0.084 0.000 0.886 157 E CB 0.594 30.348 29.700 0.089 0.000 1.036 157 E HN 0.493 nan 8.360 nan 0.000 0.413 158 K N 1.917 122.339 120.400 0.036 0.000 2.298 158 K HA 0.210 4.546 4.320 0.027 0.000 0.280 158 K C -0.464 176.158 176.600 0.036 0.000 1.032 158 K CA -0.311 56.000 56.287 0.040 0.000 0.958 158 K CB 0.574 32.950 32.500 -0.206 0.000 0.978 158 K HN 0.265 nan 8.250 nan 0.000 0.472 159 I N 2.896 123.528 120.570 0.103 0.000 2.330 159 I HA 0.044 4.230 4.170 0.027 0.000 0.289 159 I C 0.800 176.958 176.117 0.068 0.000 1.001 159 I CA -0.528 60.765 61.300 -0.012 0.000 1.193 159 I CB 0.699 38.654 38.000 -0.074 0.000 1.345 159 I HN 0.679 nan 8.210 nan 0.000 0.461 160 S N 4.699 120.384 115.700 -0.025 0.000 2.569 160 S HA 0.217 4.703 4.470 0.027 0.000 0.274 160 S C 1.472 176.120 174.600 0.080 0.000 1.353 160 S CA 0.153 58.368 58.200 0.024 0.000 1.023 160 S CB 0.983 64.159 63.200 -0.040 0.000 0.876 160 S HN 0.726 nan 8.310 nan 0.000 0.540 161 A N 2.628 125.521 122.820 0.121 0.000 1.908 161 A HA 0.076 4.412 4.320 0.027 0.000 0.218 161 A C 2.477 180.113 177.584 0.087 0.000 1.181 161 A CA 2.070 54.215 52.037 0.180 0.000 0.627 161 A CB -1.751 17.314 19.000 0.109 0.000 0.818 161 A HN 1.439 nan 8.150 nan 0.000 0.445 162 A N -1.071 121.763 122.820 0.023 0.000 1.877 162 A HA -0.104 4.232 4.320 0.027 0.000 0.216 162 A C 2.330 179.907 177.584 -0.012 0.000 1.186 162 A CA 2.382 54.430 52.037 0.018 0.000 0.620 162 A CB -1.332 17.663 19.000 -0.008 0.000 0.822 162 A HN 0.445 nan 8.150 nan 0.000 0.443 163 T N 0.314 114.776 114.554 -0.154 0.000 2.746 163 T HA -0.000 4.366 4.350 0.027 0.000 0.267 163 T C 2.236 176.592 174.700 -0.573 0.000 1.039 163 T CA 1.565 63.404 62.100 -0.434 0.000 1.142 163 T CB -0.500 67.999 68.868 -0.615 0.000 0.866 163 T HN 0.605 nan 8.240 nan 0.000 0.444 164 A N 1.157 123.770 122.820 -0.346 0.000 1.883 164 A HA -0.085 4.251 4.320 0.027 0.000 0.217 164 A C 2.027 179.565 177.584 -0.076 0.000 1.186 164 A CA 1.551 53.439 52.037 -0.247 0.000 0.624 164 A CB -1.053 17.798 19.000 -0.249 0.000 0.822 164 A HN 0.489 nan 8.150 nan 0.000 0.444 165 F N 0.883 120.753 119.950 -0.133 0.000 2.134 165 F HA -0.151 4.339 4.527 -0.061 0.000 0.299 165 F C 2.193 177.978 175.800 -0.025 0.000 1.097 165 F CA 2.186 60.145 58.000 -0.068 0.000 1.264 165 F CB -0.238 38.736 39.000 -0.043 0.000 1.001 165 F HN 0.369 nan 8.300 nan 0.000 0.479 166 E N -1.101 119.130 120.200 0.051 0.000 2.150 166 E HA -0.232 4.134 4.350 0.027 0.000 0.193 166 E C 1.755 178.424 176.600 0.115 0.000 0.985 166 E CA 1.209 57.627 56.400 0.031 0.000 0.814 166 E CB -0.396 29.367 29.700 0.105 0.000 0.752 166 E HN 0.484 nan 8.360 nan 0.000 0.466 167 W N 0.096 121.336 121.300 -0.100 0.000 2.937 167 W HA 0.184 4.885 4.660 0.068 0.000 0.245 167 W C 1.396 177.825 176.519 -0.149 0.000 1.306 167 W CA 0.981 58.265 57.345 -0.101 0.000 1.470 167 W CB -0.310 29.110 29.460 -0.067 0.000 1.132 167 W HN 0.171 nan 8.180 nan 0.000 0.675 168 G N 0.301 109.088 108.800 -0.022 0.000 2.143 168 G HA2 -0.378 3.598 3.960 0.027 0.000 0.248 168 G HA3 -0.378 3.598 3.960 0.027 0.000 0.248 168 G C 1.106 175.964 174.900 -0.069 0.000 0.991 168 G CA 0.449 45.480 45.100 -0.115 0.000 0.689 168 G HN 0.305 nan 8.290 nan 0.000 0.522 169 M N -0.214 119.365 119.600 -0.034 0.000 2.175 169 M HA 0.214 4.710 4.480 0.027 0.000 0.264 169 M C 1.319 177.518 176.300 -0.169 0.000 1.063 169 M CA 1.866 57.109 55.300 -0.094 0.000 1.119 169 M CB -0.052 32.461 32.600 -0.146 0.000 1.377 169 M HN 0.603 nan 8.290 nan 0.000 0.415 170 I N -4.065 116.416 120.570 -0.148 0.000 2.769 170 I HA 0.347 4.533 4.170 0.027 0.000 0.298 170 I C 0.927 177.061 176.117 0.028 0.000 1.128 170 I CA -0.724 60.520 61.300 -0.094 0.000 1.031 170 I CB 1.829 39.746 38.000 -0.138 0.000 1.235 170 I HN -0.059 nan 8.210 nan 0.000 0.423 171 S N 1.749 117.499 115.700 0.083 0.000 2.387 171 S HA 0.039 4.526 4.470 0.027 0.000 0.226 171 S C 0.370 175.051 174.600 0.135 0.000 1.026 171 S CA 0.778 59.028 58.200 0.083 0.000 0.972 171 S CB -0.573 62.714 63.200 0.145 0.000 0.814 171 S HN 0.820 nan 8.310 nan 0.000 0.477 172 H N -0.413 118.795 119.070 0.230 0.000 2.717 172 H HA 0.746 5.321 4.556 0.032 0.000 0.366 172 H C -1.199 174.149 175.328 0.033 0.000 1.132 172 H CA -0.820 55.322 56.048 0.157 0.000 1.180 172 H CB 1.572 31.370 29.762 0.060 0.000 1.678 172 H HN 0.227 nan 8.280 nan 0.000 0.537 173 I N 1.704 122.142 120.570 -0.220 0.000 2.693 173 I HA 0.570 4.756 4.170 0.027 0.000 0.303 173 I C -0.336 175.684 176.117 -0.162 0.000 1.025 173 I CA -0.240 60.885 61.300 -0.292 0.000 1.086 173 I CB 1.791 39.348 38.000 -0.739 0.000 1.268 173 I HN 0.821 nan 8.210 nan 0.000 0.440 174 T N 1.992 116.515 114.554 -0.052 0.000 2.916 174 T HA 0.850 5.216 4.350 0.027 0.000 0.292 174 T C -0.497 174.189 174.700 -0.024 0.000 1.064 174 T CA -0.656 61.440 62.100 -0.006 0.000 1.011 174 T CB 1.389 70.329 68.868 0.120 0.000 1.152 174 T HN 0.557 nan 8.240 nan 0.000 0.510 175 S N -0.037 115.654 115.700 -0.014 0.000 2.667 175 S HA 0.906 5.392 4.470 0.027 0.000 0.292 175 S C 0.603 175.206 174.600 0.005 0.000 1.126 175 S CA -0.092 58.097 58.200 -0.017 0.000 0.881 175 S CB 1.163 64.342 63.200 -0.035 0.000 1.132 175 S HN 1.854 nan 8.310 nan 0.000 0.492 176 A N 2.066 124.887 122.820 0.002 0.000 5.584 176 A HA -0.229 4.107 4.320 0.027 0.000 0.303 176 A C 0.560 178.157 177.584 0.022 0.000 1.923 176 A CA 1.497 53.539 52.037 0.008 0.000 0.717 176 A CB -1.879 17.124 19.000 0.005 0.000 1.281 176 A HN 1.068 nan 8.150 nan 0.000 0.379 177 D N 0.046 120.461 120.400 0.024 0.000 2.427 177 D HA 0.249 4.905 4.640 0.027 0.000 0.224 177 D C 0.743 177.070 176.300 0.045 0.000 1.157 177 D CA 0.770 54.792 54.000 0.036 0.000 0.828 177 D CB -0.182 40.632 40.800 0.023 0.000 0.974 177 D HN 0.726 nan 8.370 nan 0.000 0.498 178 E N -0.695 119.533 120.200 0.047 0.000 2.474 178 E HA -0.062 4.304 4.350 0.027 0.000 0.194 178 E C 0.988 177.620 176.600 0.055 0.000 1.041 178 E CA -0.264 56.156 56.400 0.034 0.000 0.874 178 E CB -0.082 29.628 29.700 0.016 0.000 0.914 178 E HN 0.235 nan 8.360 nan 0.000 0.498 179 Y N 2.623 122.910 120.300 -0.022 0.000 2.030 179 Y HA -0.364 4.201 4.550 0.024 0.000 0.272 179 Y C 1.706 177.590 175.900 -0.028 0.000 1.185 179 Y CA 2.290 60.377 58.100 -0.022 0.000 1.120 179 Y CB -0.147 38.305 38.460 -0.012 0.000 0.955 179 Y HN -0.061 nan 8.280 nan 0.000 0.495 180 E N 0.002 120.064 120.200 -0.229 0.000 2.077 180 E HA -0.173 4.193 4.350 0.027 0.000 0.193 180 E C 2.546 179.002 176.600 -0.241 0.000 0.989 180 E CA 1.986 58.186 56.400 -0.334 0.000 0.800 180 E CB -0.468 29.151 29.700 -0.135 0.000 0.746 180 E HN 0.630 nan 8.360 nan 0.000 0.452 181 S N -0.130 115.489 115.700 -0.135 0.000 2.387 181 S HA -0.099 4.387 4.470 0.027 0.000 0.226 181 S C 2.190 176.725 174.600 -0.108 0.000 1.026 181 S CA 0.959 59.100 58.200 -0.099 0.000 0.972 181 S CB -0.566 62.601 63.200 -0.055 0.000 0.814 181 S HN 0.080 nan 8.310 nan 0.000 0.477 182 V N 2.059 121.908 119.914 -0.110 0.000 2.343 182 V HA -0.101 4.036 4.120 0.027 0.000 0.247 182 V C 2.489 178.485 176.094 -0.163 0.000 1.051 182 V CA 1.682 63.923 62.300 -0.099 0.000 1.036 182 V CB -0.970 30.821 31.823 -0.053 0.000 0.654 182 V HN 0.455 nan 8.190 nan 0.000 0.451 183 L N 0.256 121.323 121.223 -0.260 0.000 2.046 183 L HA -0.150 4.206 4.340 0.027 0.000 0.208 183 L C 2.445 179.192 176.870 -0.205 0.000 1.077 183 L CA 2.535 57.198 54.840 -0.295 0.000 0.747 183 L CB -1.097 40.658 42.059 -0.506 0.000 0.896 183 L HN 0.360 nan 8.230 nan 0.000 0.432 184 T N -0.523 113.922 114.554 -0.182 0.000 2.708 184 T HA -0.160 4.206 4.350 0.027 0.000 0.266 184 T C 1.502 176.149 174.700 -0.089 0.000 1.037 184 T CA 1.502 63.530 62.100 -0.119 0.000 1.146 184 T CB -0.408 68.402 68.868 -0.097 0.000 0.865 184 T HN 0.367 nan 8.240 nan 0.000 0.435 185 D N 0.799 121.148 120.400 -0.085 0.000 2.104 185 D HA -0.071 4.586 4.640 0.027 0.000 0.194 185 D C 2.282 178.544 176.300 -0.063 0.000 0.994 185 D CA 0.705 54.671 54.000 -0.057 0.000 0.830 185 D CB -0.668 40.106 40.800 -0.045 0.000 0.959 185 D HN 0.176 nan 8.370 nan 0.000 0.452 186 V N 0.763 120.611 119.914 -0.110 0.000 2.295 186 V HA -0.205 3.931 4.120 0.027 0.000 0.246 186 V C 2.474 178.507 176.094 -0.101 0.000 1.049 186 V CA 1.072 63.288 62.300 -0.141 0.000 1.024 186 V CB -0.445 31.193 31.823 -0.308 0.000 0.648 186 V HN 0.135 nan 8.190 nan 0.000 0.447 187 L N 0.877 122.040 121.223 -0.099 0.000 2.046 187 L HA -0.182 4.174 4.340 0.027 0.000 0.208 187 L C 2.812 179.666 176.870 -0.025 0.000 1.077 187 L CA 2.805 57.607 54.840 -0.064 0.000 0.747 187 L CB -0.771 41.247 42.059 -0.067 0.000 0.896 187 L HN 0.323 nan 8.230 nan 0.000 0.432 188 R N -0.946 119.540 120.500 -0.023 0.000 2.092 188 R HA -0.100 4.256 4.340 0.027 0.000 0.231 188 R C 2.468 178.782 176.300 0.023 0.000 1.119 188 R CA 1.698 57.798 56.100 -0.000 0.000 0.970 188 R CB -1.894 28.402 30.300 -0.007 0.000 0.864 188 R HN 0.609 nan 8.270 nan 0.000 0.440 189 S N -0.144 115.568 115.700 0.020 0.000 2.371 189 S HA -0.083 4.403 4.470 0.027 0.000 0.224 189 S C 2.130 176.792 174.600 0.102 0.000 1.029 189 S CA 1.433 59.664 58.200 0.052 0.000 0.978 189 S CB -0.257 62.967 63.200 0.041 0.000 0.833 189 S HN 0.345 nan 8.310 nan 0.000 0.466 190 V N 2.503 122.462 119.914 0.074 0.000 2.427 190 V HA -0.090 4.046 4.120 0.027 0.000 0.248 190 V C 2.754 178.976 176.094 0.213 0.000 1.051 190 V CA 1.943 64.312 62.300 0.116 0.000 1.048 190 V CB -0.908 30.881 31.823 -0.057 0.000 0.666 190 V HN 0.789 nan 8.190 nan 0.000 0.456 191 S N 0.422 116.190 115.700 0.115 0.000 2.515 191 S HA 0.014 4.500 4.470 0.027 0.000 0.231 191 S C 1.687 176.350 174.600 0.105 0.000 0.987 191 S CA 0.946 59.210 58.200 0.107 0.000 0.936 191 S CB -0.075 63.160 63.200 0.059 0.000 0.766 191 S HN 0.560 nan 8.310 nan 0.000 0.528 192 G N 0.457 109.321 108.800 0.106 0.000 3.277 192 G HA2 0.539 4.515 3.960 0.027 0.000 0.243 192 G HA3 0.539 4.515 3.960 0.027 0.000 0.243 192 G C 0.491 175.436 174.900 0.075 0.000 1.107 192 G CA -0.003 45.142 45.100 0.075 0.000 0.771 192 G HN 0.645 nan 8.290 nan 0.000 0.544 193 G N 0.477 109.364 108.800 0.145 0.000 2.543 193 G HA2 0.506 4.483 3.960 0.027 0.000 0.290 193 G HA3 0.506 4.483 3.960 0.027 0.000 0.290 193 G C -2.224 172.542 174.900 -0.223 0.000 1.310 193 G CA -1.160 43.966 45.100 0.044 0.000 1.025 193 G HN -0.003 nan 8.290 nan 0.000 0.502 194 P HA 0.131 nan 4.420 nan 0.000 0.256 194 P C 0.947 177.861 177.300 -0.643 0.000 1.688 194 P CA -0.013 62.795 63.100 -0.486 0.000 1.162 194 P CB 0.112 31.563 31.700 -0.415 0.000 1.870 195 T N 2.111 116.496 114.554 -0.281 0.000 2.685 195 T HA -0.187 4.179 4.350 0.027 0.000 0.268 195 T C 1.756 176.468 174.700 0.019 0.000 1.034 195 T CA 1.412 63.492 62.100 -0.032 0.000 1.149 195 T CB -0.458 68.451 68.868 0.067 0.000 0.860 195 T HN 0.265 nan 8.240 nan 0.000 0.449 196 L N 0.528 121.755 121.223 0.006 0.000 2.093 196 L HA -0.011 4.345 4.340 0.027 0.000 0.208 196 L C 3.081 180.081 176.870 0.217 0.000 1.085 196 L CA 1.105 56.020 54.840 0.124 0.000 0.755 196 L CB -0.709 41.437 42.059 0.145 0.000 0.904 196 L HN 0.251 nan 8.230 nan 0.000 0.435 197 A N -0.051 122.803 122.820 0.058 0.000 1.930 197 A HA -0.170 4.166 4.320 0.027 0.000 0.217 197 A C 1.999 179.707 177.584 0.207 0.000 1.175 197 A CA 1.225 53.316 52.037 0.090 0.000 0.627 197 A CB -0.587 18.366 19.000 -0.078 0.000 0.815 197 A HN 0.266 nan 8.150 nan 0.000 0.443 198 F N 0.484 120.504 119.950 0.117 0.000 2.134 198 F HA -0.028 4.518 4.527 0.032 0.000 0.299 198 F C 2.639 178.487 175.800 0.080 0.000 1.097 198 F CA 0.508 58.560 58.000 0.087 0.000 1.264 198 F CB -1.408 37.628 39.000 0.060 0.000 1.001 198 F HN 0.260 nan 8.300 nan 0.000 0.479 199 G N -1.365 107.584 108.800 0.248 0.000 2.418 199 G HA2 -0.273 3.703 3.960 0.027 0.000 0.217 199 G HA3 -0.273 3.703 3.960 0.027 0.000 0.217 199 G C 1.540 176.446 174.900 0.009 0.000 1.158 199 G CA 0.566 45.708 45.100 0.069 0.000 0.771 199 G HN 0.396 nan 8.290 nan 0.000 0.545 200 W N 0.872 122.216 121.300 0.074 0.000 2.436 200 W HA 0.082 4.758 4.660 0.026 0.000 0.284 200 W C 3.021 179.576 176.519 0.062 0.000 1.225 200 W CA 1.312 58.690 57.345 0.053 0.000 1.271 200 W CB -0.242 29.239 29.460 0.036 0.000 1.114 200 W HN 0.058 nan 8.180 nan 0.000 0.559 201 T N 0.327 115.067 114.554 0.311 0.000 2.708 201 T HA -0.220 4.146 4.350 0.027 0.000 0.266 201 T C 1.665 176.450 174.700 0.143 0.000 1.037 201 T CA 1.593 63.823 62.100 0.216 0.000 1.146 201 T CB -0.251 68.755 68.868 0.231 0.000 0.865 201 T HN 0.090 nan 8.240 nan 0.000 0.435 202 K N 0.765 121.235 120.400 0.115 0.000 2.032 202 K HA -0.146 4.190 4.320 0.027 0.000 0.209 202 K C 2.988 179.607 176.600 0.033 0.000 1.048 202 K CA 1.708 58.028 56.287 0.055 0.000 0.927 202 K CB -0.299 32.219 32.500 0.031 0.000 0.712 202 K HN 0.282 nan 8.250 nan 0.000 0.441 203 R N 0.950 121.456 120.500 0.010 0.000 2.091 203 R HA -0.074 4.282 4.340 0.027 0.000 0.238 203 R C 2.273 178.603 176.300 0.050 0.000 1.136 203 R CA 1.897 57.988 56.100 -0.014 0.000 0.959 203 R CB -1.516 28.711 30.300 -0.121 0.000 0.856 203 R HN 0.403 nan 8.270 nan 0.000 0.437 204 A N 0.103 122.987 122.820 0.106 0.000 1.897 204 A HA 0.161 4.497 4.320 0.027 0.000 0.215 204 A C 2.365 179.988 177.584 0.065 0.000 1.181 204 A CA 1.374 53.473 52.037 0.104 0.000 0.620 204 A CB -0.273 18.805 19.000 0.131 0.000 0.821 204 A HN 0.396 nan 8.150 nan 0.000 0.443 205 L N -0.358 120.900 121.223 0.058 0.000 2.141 205 L HA -0.035 4.321 4.340 0.027 0.000 0.209 205 L C 2.797 179.682 176.870 0.025 0.000 1.094 205 L CA 1.682 56.545 54.840 0.037 0.000 0.763 205 L CB -0.728 41.351 42.059 0.034 0.000 0.908 205 L HN 0.382 nan 8.230 nan 0.000 0.437 206 A N -0.774 122.059 122.820 0.022 0.000 1.877 206 A HA -0.164 4.172 4.320 0.027 0.000 0.216 206 A C 2.468 180.060 177.584 0.013 0.000 1.186 206 A CA 1.822 53.867 52.037 0.013 0.000 0.620 206 A CB -1.096 17.907 19.000 0.004 0.000 0.822 206 A HN 0.447 nan 8.150 nan 0.000 0.443 207 A N -0.187 122.645 122.820 0.020 0.000 1.908 207 A HA 0.106 4.442 4.320 0.027 0.000 0.218 207 A C 2.471 180.066 177.584 0.018 0.000 1.181 207 A CA 2.241 54.291 52.037 0.021 0.000 0.627 207 A CB -0.991 18.028 19.000 0.032 0.000 0.818 207 A HN 1.139 nan 8.150 nan 0.000 0.445 208 A N -1.040 121.792 122.820 0.021 0.000 2.015 208 A HA 0.009 4.345 4.320 0.027 0.000 0.219 208 A C 2.181 179.770 177.584 0.007 0.000 1.163 208 A CA 2.402 54.448 52.037 0.015 0.000 0.646 208 A CB -0.623 18.387 19.000 0.017 0.000 0.806 208 A HN 0.871 nan 8.150 nan 0.000 0.448 209 T N -4.864 109.694 114.554 0.006 0.000 2.969 209 T HA 0.362 4.728 4.350 0.027 0.000 0.258 209 T C 0.968 175.668 174.700 0.000 0.000 0.962 209 T CA 0.166 62.267 62.100 0.001 0.000 0.903 209 T CB -0.166 68.701 68.868 -0.001 0.000 1.177 209 T HN 0.165 nan 8.240 nan 0.000 0.511 210 L N 1.122 122.347 121.223 0.003 0.000 2.769 210 L HA 0.583 4.939 4.340 0.027 0.000 0.240 210 L C 2.587 179.458 176.870 0.002 0.000 1.163 210 L CA 0.096 54.937 54.840 0.003 0.000 0.962 210 L CB -0.098 41.964 42.059 0.005 0.000 1.258 210 L HN 0.311 nan 8.230 nan 0.000 0.513 211 A N 0.357 123.178 122.820 0.001 0.000 1.986 211 A HA -0.176 4.160 4.320 0.027 0.000 0.220 211 A C 1.984 179.566 177.584 -0.002 0.000 1.171 211 A CA 1.585 53.622 52.037 0.000 0.000 0.640 211 A CB -0.102 18.898 19.000 -0.000 0.000 0.811 211 A HN 0.331 nan 8.150 nan 0.000 0.451 212 E N -0.922 119.276 120.200 -0.004 0.000 2.474 212 E HA 0.079 4.445 4.350 0.027 0.000 0.195 212 E C 1.539 178.136 176.600 -0.005 0.000 1.039 212 E CA -0.112 56.285 56.400 -0.006 0.000 0.881 212 E CB 0.032 29.726 29.700 -0.010 0.000 0.970 212 E HN 0.521 nan 8.360 nan 0.000 0.486 213 L N 1.508 122.730 121.223 -0.001 0.000 1.989 213 L HA -0.161 4.195 4.340 0.027 0.000 0.211 213 L C 2.041 178.912 176.870 0.002 0.000 1.071 213 L CA 2.008 56.850 54.840 0.004 0.000 0.749 213 L CB -0.206 41.859 42.059 0.010 0.000 0.890 213 L HN 0.037 nan 8.230 nan 0.000 0.431 214 E N -0.760 119.440 120.200 0.000 0.000 2.072 214 E HA -0.113 4.253 4.350 0.027 0.000 0.190 214 E C -0.514 176.081 176.600 -0.008 0.000 0.982 214 E CA 0.999 57.398 56.400 -0.002 0.000 0.803 214 E CB -0.644 29.055 29.700 -0.002 0.000 0.755 214 E HN 0.451 nan 8.360 nan 0.000 0.453 215 P HA -0.125 nan 4.420 nan 0.000 0.216 215 P C 1.532 178.821 177.300 -0.018 0.000 1.150 215 P CA 0.948 64.040 63.100 -0.014 0.000 0.837 215 P CB 0.018 31.710 31.700 -0.013 0.000 0.786 216 V N 0.070 119.974 119.914 -0.017 0.000 2.379 216 V HA -0.218 3.918 4.120 0.027 0.000 0.245 216 V C 2.695 178.774 176.094 -0.026 0.000 1.044 216 V CA 1.680 63.967 62.300 -0.023 0.000 1.036 216 V CB -1.271 30.540 31.823 -0.020 0.000 0.664 216 V HN 0.132 nan 8.190 nan 0.000 0.453 217 Q N -0.185 119.605 119.800 -0.016 0.000 2.135 217 Q HA -0.209 4.147 4.340 0.027 0.000 0.204 217 Q C 2.411 178.394 176.000 -0.028 0.000 0.981 217 Q CA 1.791 57.584 55.803 -0.017 0.000 0.856 217 Q CB -0.393 28.344 28.738 -0.001 0.000 0.902 217 Q HN 0.690 nan 8.270 nan 0.000 0.425 218 A N 0.898 123.703 122.820 -0.026 0.000 1.902 218 A HA -0.183 4.154 4.320 0.027 0.000 0.217 218 A C 2.015 179.576 177.584 -0.037 0.000 1.181 218 A CA 1.198 53.218 52.037 -0.029 0.000 0.623 218 A CB -0.615 18.371 19.000 -0.024 0.000 0.818 218 A HN 0.313 nan 8.150 nan 0.000 0.443 219 I N -0.378 120.169 120.570 -0.038 0.000 2.226 219 I HA -0.267 3.919 4.170 0.027 0.000 0.245 219 I C 2.492 178.573 176.117 -0.059 0.000 1.100 219 I CA 1.653 62.926 61.300 -0.045 0.000 1.374 219 I CB -0.543 37.432 38.000 -0.042 0.000 1.057 219 I HN 0.442 nan 8.210 nan 0.000 0.413 220 E N 1.157 121.317 120.200 -0.067 0.000 2.051 220 E HA -0.214 4.152 4.350 0.027 0.000 0.192 220 E C 2.385 178.932 176.600 -0.088 0.000 0.991 220 E CA 1.329 57.674 56.400 -0.092 0.000 0.799 220 E CB -0.244 29.395 29.700 -0.101 0.000 0.748 220 E HN 0.518 nan 8.360 nan 0.000 0.449 221 A N 1.634 124.412 122.820 -0.069 0.000 1.883 221 A HA -0.287 4.049 4.320 0.027 0.000 0.217 221 A C 2.116 179.660 177.584 -0.067 0.000 1.186 221 A CA 1.767 53.764 52.037 -0.067 0.000 0.624 221 A CB -0.543 18.425 19.000 -0.054 0.000 0.822 221 A HN 0.262 nan 8.150 nan 0.000 0.444 222 E N -0.678 119.488 120.200 -0.058 0.000 2.077 222 E HA -0.142 4.224 4.350 0.027 0.000 0.193 222 E C 2.111 178.673 176.600 -0.062 0.000 0.989 222 E CA 1.074 57.442 56.400 -0.054 0.000 0.800 222 E CB -0.404 29.270 29.700 -0.044 0.000 0.746 222 E HN 0.536 nan 8.360 nan 0.000 0.452 223 G N 0.499 109.257 108.800 -0.071 0.000 2.421 223 G HA2 -0.331 3.645 3.960 0.027 0.000 0.216 223 G HA3 -0.331 3.645 3.960 0.027 0.000 0.216 223 G C 1.529 176.373 174.900 -0.094 0.000 1.171 223 G CA 0.912 45.965 45.100 -0.078 0.000 0.775 223 G HN 0.234 nan 8.290 nan 0.000 0.543 224 Q N -0.129 119.606 119.800 -0.109 0.000 2.124 224 Q HA 0.081 4.437 4.340 0.027 0.000 0.202 224 Q C 2.542 178.456 176.000 -0.143 0.000 0.977 224 Q CA 0.913 56.637 55.803 -0.133 0.000 0.850 224 Q CB -0.353 28.309 28.738 -0.127 0.000 0.901 224 Q HN 0.523 nan 8.270 nan 0.000 0.429 225 L N -0.807 120.351 121.223 -0.108 0.000 2.083 225 L HA -0.171 4.186 4.340 0.027 0.000 0.209 225 L C 2.215 179.032 176.870 -0.088 0.000 1.083 225 L CA 1.090 55.873 54.840 -0.097 0.000 0.752 225 L CB -0.514 41.504 42.059 -0.069 0.000 0.899 225 L HN 0.289 nan 8.230 nan 0.000 0.433 226 A N -0.368 122.408 122.820 -0.074 0.000 1.929 226 A HA -0.096 4.241 4.320 0.027 0.000 0.216 226 A C 2.166 179.716 177.584 -0.057 0.000 1.176 226 A CA 1.060 53.065 52.037 -0.053 0.000 0.628 226 A CB -0.473 18.501 19.000 -0.042 0.000 0.816 226 A HN 0.367 nan 8.150 nan 0.000 0.444 227 L N 0.154 121.324 121.223 -0.090 0.000 2.217 227 L HA -0.088 4.268 4.340 0.027 0.000 0.211 227 L C 2.380 179.176 176.870 -0.125 0.000 1.107 227 L CA 1.066 55.858 54.840 -0.080 0.000 0.783 227 L CB -0.347 41.659 42.059 -0.087 0.000 0.919 227 L HN 0.421 nan 8.230 nan 0.000 0.442 228 V N -3.849 115.895 119.914 -0.284 0.000 3.305 228 V HA -0.044 4.092 4.120 0.027 0.000 0.269 228 V C 1.741 177.813 176.094 -0.036 0.000 1.157 228 V CA 1.035 63.050 62.300 -0.474 0.000 1.157 228 V CB -0.489 30.959 31.823 -0.624 0.000 0.772 228 V HN 0.336 nan 8.190 nan 0.000 0.498 229 E N 1.739 121.942 120.200 0.006 0.000 2.479 229 E HA 0.114 4.481 4.350 0.027 0.000 0.193 229 E C 1.153 177.820 176.600 0.111 0.000 1.049 229 E CA 0.754 57.194 56.400 0.067 0.000 0.870 229 E CB 0.192 29.911 29.700 0.031 0.000 0.944 229 E HN 0.886 nan 8.360 nan 0.000 0.492 230 T N -2.625 112.014 114.554 0.142 0.000 2.913 230 T HA 0.519 4.885 4.350 0.027 0.000 0.287 230 T C 1.352 176.171 174.700 0.199 0.000 1.008 230 T CA -0.082 62.109 62.100 0.152 0.000 1.067 230 T CB 2.023 70.971 68.868 0.133 0.000 0.996 230 T HN -0.070 nan 8.240 nan 0.000 0.513 231 A N 1.425 124.351 122.820 0.176 0.000 1.978 231 A HA -0.078 4.258 4.320 0.027 0.000 0.220 231 A C 1.974 179.682 177.584 0.207 0.000 1.170 231 A CA 1.595 53.733 52.037 0.168 0.000 0.636 231 A CB -0.933 18.155 19.000 0.147 0.000 0.810 231 A HN 0.893 nan 8.150 nan 0.000 0.448 232 D N -1.105 119.450 120.400 0.259 0.000 2.117 232 D HA -0.129 4.527 4.640 0.027 0.000 0.197 232 D C 1.578 178.128 176.300 0.418 0.000 0.987 232 D CA 1.252 55.484 54.000 0.386 0.000 0.829 232 D CB -0.445 40.523 40.800 0.280 0.000 0.961 232 D HN 0.476 nan 8.370 nan 0.000 0.460 233 F N 2.006 122.068 119.950 0.186 0.000 2.095 233 F HA -0.149 4.394 4.527 0.026 0.000 0.298 233 F C 2.247 178.142 175.800 0.157 0.000 1.104 233 F CA 1.466 59.565 58.000 0.165 0.000 1.232 233 F CB -0.072 38.986 39.000 0.098 0.000 0.987 233 F HN -0.196 nan 8.300 nan 0.000 0.475 234 R N -0.055 120.435 120.500 -0.016 0.000 2.083 234 R HA -0.226 4.130 4.340 0.027 0.000 0.237 234 R C 2.189 178.409 176.300 -0.133 0.000 1.137 234 R CA 1.787 57.805 56.100 -0.138 0.000 0.951 234 R CB -0.709 29.606 30.300 0.025 0.000 0.851 234 R HN 0.315 nan 8.270 nan 0.000 0.434 235 E N 0.327 120.516 120.200 -0.019 0.000 2.077 235 E HA -0.126 4.240 4.350 0.027 0.000 0.193 235 E C 1.928 178.477 176.600 -0.084 0.000 0.989 235 E CA 1.779 58.153 56.400 -0.044 0.000 0.800 235 E CB -0.532 29.160 29.700 -0.013 0.000 0.746 235 E HN 0.339 nan 8.360 nan 0.000 0.452 236 G N 0.302 109.120 108.800 0.031 0.000 2.421 236 G HA2 -0.232 3.745 3.960 0.027 0.000 0.216 236 G HA3 -0.232 3.745 3.960 0.027 0.000 0.216 236 G C 1.748 176.638 174.900 -0.018 0.000 1.171 236 G CA 1.247 46.407 45.100 0.100 0.000 0.775 236 G HN 0.467 nan 8.290 nan 0.000 0.543 237 A N 0.296 122.958 122.820 -0.263 0.000 1.933 237 A HA -0.001 4.335 4.320 0.027 0.000 0.218 237 A C 2.331 179.876 177.584 -0.066 0.000 1.175 237 A CA 1.806 53.694 52.037 -0.248 0.000 0.628 237 A CB -0.390 18.202 19.000 -0.679 0.000 0.814 237 A HN 0.357 nan 8.150 nan 0.000 0.444 238 R N -0.723 119.714 120.500 -0.104 0.000 2.090 238 R HA 0.014 4.370 4.340 0.027 0.000 0.228 238 R C 2.220 178.495 176.300 -0.040 0.000 1.110 238 R CA 1.144 57.207 56.100 -0.062 0.000 0.973 238 R CB -0.252 30.005 30.300 -0.072 0.000 0.869 238 R HN 0.450 nan 8.270 nan 0.000 0.440 239 A N 0.120 122.917 122.820 -0.038 0.000 2.016 239 A HA -0.102 4.234 4.320 0.027 0.000 0.217 239 A C 1.772 179.364 177.584 0.013 0.000 1.162 239 A CA 0.533 52.544 52.037 -0.044 0.000 0.662 239 A CB -0.497 18.441 19.000 -0.102 0.000 0.812 239 A HN 0.466 nan 8.150 nan 0.000 0.450 240 F N 1.460 121.372 119.950 -0.063 0.000 2.060 240 F HA -0.091 4.452 4.527 0.027 0.000 0.295 240 F C 2.650 178.431 175.800 -0.032 0.000 1.120 240 F CA 2.394 60.374 58.000 -0.033 0.000 1.205 240 F CB -0.712 38.281 39.000 -0.011 0.000 0.986 240 F HN 0.247 nan 8.300 nan 0.000 0.470 241 R N 0.785 121.156 120.500 -0.215 0.000 2.303 241 R HA -0.071 4.285 4.340 0.027 0.000 0.225 241 R C 1.721 177.893 176.300 -0.214 0.000 1.114 241 R CA 1.883 57.820 56.100 -0.272 0.000 1.007 241 R CB -1.698 28.563 30.300 -0.065 0.000 0.861 241 R HN 0.691 nan 8.270 nan 0.000 0.471 242 E N -1.671 118.430 120.200 -0.166 0.000 2.526 242 E HA 0.193 4.559 4.350 0.027 0.000 0.208 242 E C 0.719 177.244 176.600 -0.126 0.000 0.997 242 E CA 0.290 56.617 56.400 -0.123 0.000 0.961 242 E CB 0.692 30.342 29.700 -0.083 0.000 1.030 242 E HN 0.581 nan 8.360 nan 0.000 0.483 243 R N -0.381 120.018 120.500 -0.169 0.000 3.627 243 R HA -0.234 4.122 4.340 0.027 0.000 0.281 243 R C 0.154 176.408 176.300 -0.076 0.000 1.140 243 R CA 1.681 57.703 56.100 -0.131 0.000 0.761 243 R CB -3.233 26.994 30.300 -0.123 0.000 1.181 243 R HN 0.334 nan 8.270 nan 0.000 0.472 244 R N -0.240 120.220 120.500 -0.068 0.000 2.668 244 R HA 0.845 5.201 4.340 0.027 0.000 0.279 244 R C 0.596 176.866 176.300 -0.050 0.000 0.976 244 R CA 0.343 56.409 56.100 -0.056 0.000 0.978 244 R CB 0.810 31.072 30.300 -0.063 0.000 1.133 244 R HN 1.279 nan 8.270 nan 0.000 0.484 245 T N 3.587 118.110 114.554 -0.051 0.000 2.794 245 T HA 0.412 4.778 4.350 0.027 0.000 0.296 245 T C -1.903 172.717 174.700 -0.133 0.000 0.949 245 T CA -1.361 60.703 62.100 -0.060 0.000 1.101 245 T CB 0.588 69.434 68.868 -0.036 0.000 0.905 245 T HN 0.603 nan 8.240 nan 0.000 0.516 246 P HA 0.216 nan 4.420 nan 0.000 0.272 246 P C -0.836 176.166 177.300 -0.496 0.000 1.223 246 P CA -0.425 62.388 63.100 -0.477 0.000 0.784 246 P CB 0.418 31.562 31.700 -0.926 0.000 0.923 247 N N 1.653 120.096 118.700 -0.427 0.000 2.707 247 N HA 0.260 5.016 4.740 0.027 0.000 0.235 247 N C -1.348 174.057 175.510 -0.174 0.000 1.028 247 N CA -0.451 52.458 53.050 -0.236 0.000 0.906 247 N CB -0.504 37.918 38.487 -0.110 0.000 1.131 247 N HN 0.061 nan 8.380 nan 0.000 0.509 248 F N 1.331 121.308 119.950 0.044 0.000 2.399 248 F HA 0.445 4.988 4.527 0.026 0.000 0.342 248 F C 1.865 177.703 175.800 0.062 0.000 1.106 248 F CA -0.321 57.712 58.000 0.054 0.000 1.196 248 F CB 1.115 40.146 39.000 0.052 0.000 1.163 248 F HN 0.559 nan 8.300 nan 0.000 0.547 249 R N 0.989 121.672 120.500 0.305 0.000 2.394 249 R HA 0.466 4.822 4.340 0.027 0.000 0.220 249 R C 1.249 177.666 176.300 0.195 0.000 0.887 249 R CA 0.473 56.718 56.100 0.241 0.000 1.034 249 R CB -0.660 29.792 30.300 0.254 0.000 1.179 249 R HN 1.321 nan 8.270 nan 0.000 0.561 250 G N 0.841 109.704 108.800 0.105 0.000 2.142 250 G HA2 -0.175 3.801 3.960 0.027 0.000 0.225 250 G HA3 -0.175 3.801 3.960 0.027 0.000 0.225 250 G C -0.095 174.622 174.900 -0.305 0.000 1.015 250 G CA 0.306 45.349 45.100 -0.095 0.000 0.716 250 G HN 0.731 nan 8.290 nan 0.000 0.508 251 H N 0.000 119.110 119.070 0.067 0.000 2.539 251 H HA 0.000 4.572 4.556 0.027 0.000 0.296 251 H CA 0.000 56.084 56.048 0.060 0.000 1.023 251 H CB 0.000 29.796 29.762 0.056 0.000 1.292 251 H HN 0.000 nan 8.280 nan 0.000 0.496