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 3hio_1_A DATA FIRST_RESID 5 DATA SEQUENCE QYPIINFTTA GATVQSYTNF IRAVRGRLTT GADVRHEIPV LPNRVGLPIN DATA SEQUENCE QRFILVELSN HAELSVTLAL DVTNAYVVGY RAGNSAYFFH PDNQEDAEAI DATA SEQUENCE THLFTDVQNR YTFAFGGNYD RLEQLAGNLR ENIELGNGPL EEAISALYYY DATA SEQUENCE STGGTQLPTL ARSFIICIQM ISEAARFQYI EGEMRTRIRY NRRSAPDPSV DATA SEQUENCE ITLENSWGRL STAIQESNQG AFASPIQLQR RNGSKFSVYD VSILIPIIAL DATA SEQUENCE MVYRCAPPP 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.893 176.000 -0.179 0.000 1.003 5 Q CA 0.000 55.703 55.803 -0.167 0.000 1.022 5 Q CB 0.000 28.713 28.738 -0.042 0.000 1.108 6 Y N 2.540 122.870 120.300 0.049 0.000 2.314 6 Y HA 0.543 5.094 4.550 0.001 0.000 0.334 6 Y C -1.415 174.526 175.900 0.069 0.000 1.266 6 Y CA -1.672 56.466 58.100 0.063 0.000 1.391 6 Y CB 0.522 39.034 38.460 0.086 0.000 1.306 6 Y HN 0.567 nan 8.280 nan 0.000 0.558 7 P HA 0.127 nan 4.420 nan 0.000 0.268 7 P C -0.761 176.647 177.300 0.179 0.000 1.205 7 P CA 0.463 63.662 63.100 0.165 0.000 0.771 7 P CB 0.643 32.424 31.700 0.135 0.000 0.858 8 I N 3.314 123.977 120.570 0.155 0.000 2.433 8 I HA 0.365 4.536 4.170 0.001 0.000 0.292 8 I C 0.025 176.239 176.117 0.163 0.000 1.001 8 I CA -0.995 60.406 61.300 0.170 0.000 1.119 8 I CB 1.710 39.807 38.000 0.162 0.000 1.289 8 I HN 0.060 nan 8.210 nan 0.000 0.438 9 I N 5.247 125.936 120.570 0.199 0.000 2.404 9 I HA 0.361 4.532 4.170 0.001 0.000 0.293 9 I C -0.304 175.972 176.117 0.266 0.000 0.992 9 I CA -0.690 60.753 61.300 0.237 0.000 1.149 9 I CB 1.277 39.448 38.000 0.284 0.000 1.315 9 I HN 0.543 nan 8.210 nan 0.000 0.446 10 N N 5.714 124.545 118.700 0.219 0.000 2.443 10 N HA 0.509 5.249 4.740 0.001 0.000 0.295 10 N C -1.280 174.308 175.510 0.129 0.000 1.076 10 N CA -0.298 52.843 53.050 0.151 0.000 0.919 10 N CB 2.743 41.286 38.487 0.095 0.000 1.176 10 N HN 0.422 nan 8.380 nan 0.000 0.487 11 F N 0.574 120.382 119.950 -0.236 0.000 2.574 11 F HA 0.321 4.848 4.527 0.001 0.000 0.313 11 F C -0.872 174.774 175.800 -0.256 0.000 1.130 11 F CA -0.439 57.300 58.000 -0.434 0.000 0.936 11 F CB 1.576 39.809 39.000 -1.278 0.000 1.219 11 F HN 0.190 nan 8.300 nan 0.000 0.445 12 T N 3.192 117.237 114.554 -0.849 0.000 2.771 12 T HA 0.256 4.606 4.350 0.001 0.000 0.281 12 T C 1.068 175.093 174.700 -1.124 0.000 0.982 12 T CA -0.013 61.661 62.100 -0.711 0.000 0.978 12 T CB 1.436 70.066 68.868 -0.397 0.000 0.930 12 T HN 0.702 nan 8.240 nan 0.000 0.447 13 T N -0.001 114.141 114.554 -0.687 0.000 3.055 13 T HA 0.173 4.524 4.350 0.001 0.000 0.265 13 T C 1.135 175.678 174.700 -0.261 0.000 1.111 13 T CA 0.043 61.887 62.100 -0.427 0.000 1.118 13 T CB -0.094 68.692 68.868 -0.137 0.000 0.909 13 T HN 0.694 nan 8.240 nan 0.000 0.501 14 A N 1.100 123.792 122.820 -0.215 0.000 2.491 14 A HA 0.538 4.858 4.320 0.001 0.000 0.261 14 A C 1.659 179.169 177.584 -0.123 0.000 1.101 14 A CA 0.070 52.044 52.037 -0.104 0.000 0.772 14 A CB -1.111 17.890 19.000 0.002 0.000 1.043 14 A HN 1.355 nan 8.150 nan 0.000 0.501 15 G N 1.290 110.029 108.800 -0.102 0.000 2.203 15 G HA2 0.096 4.057 3.960 0.001 0.000 0.263 15 G HA3 0.096 4.057 3.960 0.001 0.000 0.263 15 G C 0.630 175.489 174.900 -0.068 0.000 1.012 15 G CA 0.610 45.663 45.100 -0.078 0.000 0.749 15 G HN 2.174 nan 8.290 nan 0.000 0.512 16 A N -0.183 122.586 122.820 -0.085 0.000 2.483 16 A HA 0.669 4.989 4.320 0.001 0.000 0.238 16 A C 0.989 178.604 177.584 0.051 0.000 1.070 16 A CA 1.442 53.474 52.037 -0.008 0.000 0.770 16 A CB 0.289 19.325 19.000 0.059 0.000 1.008 16 A HN 1.856 nan 8.150 nan 0.000 0.497 17 T N -1.589 113.032 114.554 0.112 0.000 2.888 17 T HA 0.472 4.822 4.350 0.001 0.000 0.288 17 T C 0.939 175.718 174.700 0.132 0.000 1.063 17 T CA -0.085 62.061 62.100 0.076 0.000 1.010 17 T CB 0.816 69.716 68.868 0.053 0.000 1.214 17 T HN 0.398 nan 8.240 nan 0.000 0.533 18 V N 0.835 120.790 119.914 0.069 0.000 2.287 18 V HA -0.178 3.942 4.120 0.001 0.000 0.248 18 V C 2.965 179.149 176.094 0.150 0.000 1.053 18 V CA 2.405 64.763 62.300 0.097 0.000 1.027 18 V CB -0.952 30.882 31.823 0.018 0.000 0.646 18 V HN 0.958 nan 8.190 nan 0.000 0.447 19 Q N 0.700 120.565 119.800 0.108 0.000 2.079 19 Q HA -0.164 4.176 4.340 0.001 0.000 0.200 19 Q C 2.430 178.522 176.000 0.153 0.000 0.974 19 Q CA 2.242 58.108 55.803 0.105 0.000 0.840 19 Q CB -0.419 28.361 28.738 0.072 0.000 0.898 19 Q HN 0.799 nan 8.270 nan 0.000 0.430 20 S N -1.064 114.756 115.700 0.199 0.000 2.383 20 S HA -0.186 4.284 4.470 0.001 0.000 0.227 20 S C 1.966 176.814 174.600 0.414 0.000 1.026 20 S CA 1.008 59.375 58.200 0.278 0.000 0.981 20 S CB -0.833 62.526 63.200 0.265 0.000 0.818 20 S HN 0.562 nan 8.310 nan 0.000 0.472 21 Y N 2.893 123.364 120.300 0.284 0.000 2.200 21 Y HA -0.060 4.490 4.550 0.000 0.000 0.290 21 Y C 2.541 178.481 175.900 0.067 0.000 1.137 21 Y CA 1.887 60.065 58.100 0.130 0.000 1.163 21 Y CB -0.997 37.521 38.460 0.097 0.000 0.988 21 Y HN 0.281 nan 8.280 nan 0.000 0.518 22 T N 0.858 115.437 114.554 0.043 0.000 2.746 22 T HA -0.175 4.176 4.350 0.001 0.000 0.267 22 T C 1.609 176.257 174.700 -0.087 0.000 1.039 22 T CA 1.561 63.618 62.100 -0.073 0.000 1.142 22 T CB -0.298 68.589 68.868 0.032 0.000 0.866 22 T HN 0.356 nan 8.240 nan 0.000 0.444 23 N N 0.853 119.564 118.700 0.019 0.000 2.120 23 N HA -0.029 4.712 4.740 0.001 0.000 0.188 23 N C 1.498 177.027 175.510 0.032 0.000 1.024 23 N CA 0.727 53.801 53.050 0.039 0.000 0.852 23 N CB -0.584 37.963 38.487 0.100 0.000 1.003 23 N HN 0.370 nan 8.380 nan 0.000 0.424 24 F N 2.032 121.907 119.950 -0.125 0.000 2.075 24 F HA -0.101 4.426 4.527 0.000 0.000 0.297 24 F C 1.964 177.600 175.800 -0.274 0.000 1.113 24 F CA 1.105 58.990 58.000 -0.190 0.000 1.218 24 F CB -0.383 38.397 39.000 -0.366 0.000 0.984 24 F HN -0.125 nan 8.300 nan 0.000 0.472 25 I N 0.919 121.033 120.570 -0.760 0.000 2.286 25 I HA -0.250 3.921 4.170 0.001 0.000 0.248 25 I C 2.551 178.405 176.117 -0.438 0.000 1.115 25 I CA 1.640 62.470 61.300 -0.783 0.000 1.392 25 I CB -1.459 36.129 38.000 -0.686 0.000 1.065 25 I HN 0.256 nan 8.210 nan 0.000 0.418 26 R N 1.497 121.830 120.500 -0.278 0.000 2.092 26 R HA -0.086 4.254 4.340 0.001 0.000 0.231 26 R C 2.345 178.567 176.300 -0.131 0.000 1.119 26 R CA 1.577 57.582 56.100 -0.158 0.000 0.970 26 R CB -0.213 30.034 30.300 -0.089 0.000 0.864 26 R HN 0.255 nan 8.270 nan 0.000 0.440 27 A N 0.371 123.116 122.820 -0.126 0.000 1.902 27 A HA -0.076 4.244 4.320 0.001 0.000 0.217 27 A C 2.280 179.798 177.584 -0.110 0.000 1.181 27 A CA 1.571 53.565 52.037 -0.071 0.000 0.623 27 A CB -0.673 18.333 19.000 0.011 0.000 0.818 27 A HN 0.208 nan 8.150 nan 0.000 0.443 28 V N 0.202 119.969 119.914 -0.245 0.000 2.252 28 V HA -0.330 3.791 4.120 0.001 0.000 0.249 28 V C 2.674 178.674 176.094 -0.156 0.000 1.056 28 V CA 2.445 64.601 62.300 -0.240 0.000 1.022 28 V CB -0.843 30.699 31.823 -0.468 0.000 0.641 28 V HN 0.545 nan 8.190 nan 0.000 0.445 29 R N -0.020 120.377 120.500 -0.172 0.000 2.091 29 R HA -0.132 4.208 4.340 0.001 0.000 0.238 29 R C 2.442 178.706 176.300 -0.059 0.000 1.136 29 R CA 1.496 57.533 56.100 -0.105 0.000 0.959 29 R CB -0.860 29.380 30.300 -0.101 0.000 0.856 29 R HN 0.610 nan 8.270 nan 0.000 0.437 30 G N 0.644 109.411 108.800 -0.055 0.000 2.448 30 G HA2 -0.216 3.745 3.960 0.001 0.000 0.219 30 G HA3 -0.216 3.745 3.960 0.001 0.000 0.219 30 G C 1.471 176.365 174.900 -0.011 0.000 1.127 30 G CA 0.239 45.323 45.100 -0.026 0.000 0.766 30 G HN 0.118 nan 8.290 nan 0.000 0.552 31 R N -0.342 120.151 120.500 -0.012 0.000 2.246 31 R HA 0.297 4.637 4.340 0.001 0.000 0.199 31 R C 2.391 178.695 176.300 0.007 0.000 0.984 31 R CA 0.038 56.144 56.100 0.010 0.000 1.015 31 R CB -0.414 29.902 30.300 0.028 0.000 0.930 31 R HN 0.385 nan 8.270 nan 0.000 0.475 32 L N 0.487 121.705 121.223 -0.008 0.000 2.162 32 L HA -0.004 4.336 4.340 0.001 0.000 0.205 32 L C 0.855 177.728 176.870 0.004 0.000 1.086 32 L CA 1.016 55.855 54.840 -0.003 0.000 0.778 32 L CB -0.177 41.876 42.059 -0.011 0.000 0.928 32 L HN 0.090 nan 8.230 nan 0.000 0.446 33 T N -3.712 110.843 114.554 0.002 0.000 2.743 33 T HA 0.174 4.524 4.350 0.001 0.000 0.292 33 T C 1.033 175.735 174.700 0.004 0.000 0.972 33 T CA -0.256 61.849 62.100 0.008 0.000 0.967 33 T CB 1.246 70.120 68.868 0.011 0.000 0.926 33 T HN 0.225 nan 8.240 nan 0.000 0.459 34 T N -0.016 114.540 114.554 0.003 0.000 3.077 34 T HA 0.163 4.514 4.350 0.001 0.000 0.269 34 T C 2.008 176.709 174.700 0.003 0.000 1.146 34 T CA 0.502 62.602 62.100 -0.000 0.000 1.091 34 T CB -0.902 67.962 68.868 -0.007 0.000 0.892 34 T HN 1.694 nan 8.240 nan 0.000 0.533 35 G N 0.804 109.607 108.800 0.006 0.000 2.175 35 G HA2 -0.236 3.725 3.960 0.001 0.000 0.265 35 G HA3 -0.236 3.725 3.960 0.001 0.000 0.265 35 G C 1.107 176.011 174.900 0.007 0.000 0.979 35 G CA 0.351 45.456 45.100 0.007 0.000 0.663 35 G HN 1.065 nan 8.290 nan 0.000 0.533 36 A N -0.477 122.347 122.820 0.007 0.000 1.898 36 A HA 0.281 4.601 4.320 0.001 0.000 0.216 36 A C 1.277 178.868 177.584 0.012 0.000 1.181 36 A CA 1.958 53.999 52.037 0.007 0.000 0.620 36 A CB 0.030 19.031 19.000 0.003 0.000 0.819 36 A HN 0.613 nan 8.150 nan 0.000 0.442 37 D N -0.315 120.098 120.400 0.022 0.000 2.454 37 D HA 0.478 5.118 4.640 0.001 0.000 0.247 37 D C -1.295 175.017 176.300 0.020 0.000 1.129 37 D CA -0.209 53.808 54.000 0.029 0.000 0.877 37 D CB 1.155 41.995 40.800 0.066 0.000 1.082 37 D HN -0.046 nan 8.370 nan 0.000 0.537 38 V N 4.762 124.678 119.914 0.004 0.000 2.628 38 V HA 0.632 4.753 4.120 0.001 0.000 0.306 38 V C 0.070 176.149 176.094 -0.025 0.000 1.045 38 V CA -0.781 61.519 62.300 0.000 0.000 0.905 38 V CB 1.963 33.786 31.823 0.000 0.000 0.997 38 V HN 0.409 nan 8.190 nan 0.000 0.436 39 R N 3.114 123.604 120.500 -0.017 0.000 2.538 39 R HA 0.479 4.820 4.340 0.001 0.000 0.292 39 R C -0.557 175.748 176.300 0.009 0.000 1.008 39 R CA -0.882 55.177 56.100 -0.068 0.000 0.896 39 R CB 1.256 31.538 30.300 -0.029 0.000 1.187 39 R HN 0.906 nan 8.270 nan 0.000 0.440 40 H N 2.691 121.772 119.070 0.018 0.000 2.655 40 H HA -0.194 4.363 4.556 0.001 0.000 0.313 40 H C -0.220 175.127 175.328 0.031 0.000 1.141 40 H CA 1.372 57.437 56.048 0.028 0.000 1.138 40 H CB -1.148 28.640 29.762 0.043 0.000 1.446 40 H HN 0.998 nan 8.280 nan 0.000 0.415 41 E N -2.865 117.374 120.200 0.064 0.000 3.916 41 E HA -0.240 4.110 4.350 0.001 0.000 0.331 41 E C 0.046 176.682 176.600 0.060 0.000 0.729 41 E CA 1.188 57.620 56.400 0.055 0.000 1.222 41 E CB -1.100 28.639 29.700 0.064 0.000 1.633 41 E HN 0.536 nan 8.360 nan 0.000 0.437 42 I N 1.868 122.482 120.570 0.074 0.000 2.339 42 I HA 0.286 4.456 4.170 0.001 0.000 0.290 42 I C -2.300 173.845 176.117 0.047 0.000 0.994 42 I CA -2.371 58.969 61.300 0.066 0.000 1.191 42 I CB 1.068 39.119 38.000 0.085 0.000 1.343 42 I HN -0.263 nan 8.210 nan 0.000 0.458 43 P HA 0.090 nan 4.420 nan 0.000 0.268 43 P C -0.701 176.624 177.300 0.042 0.000 1.205 43 P CA -0.111 63.009 63.100 0.034 0.000 0.771 43 P CB 0.711 32.429 31.700 0.030 0.000 0.858 44 V N 4.210 124.149 119.914 0.042 0.000 2.483 44 V HA 0.263 4.384 4.120 0.001 0.000 0.295 44 V C 0.657 176.797 176.094 0.077 0.000 1.035 44 V CA -0.800 61.532 62.300 0.053 0.000 0.896 44 V CB 1.264 33.115 31.823 0.046 0.000 0.986 44 V HN 0.390 nan 8.190 nan 0.000 0.447 45 L N 5.807 127.088 121.223 0.096 0.000 2.473 45 L HA 0.263 4.603 4.340 0.001 0.000 0.268 45 L C -1.942 174.969 176.870 0.068 0.000 1.215 45 L CA -1.446 53.446 54.840 0.087 0.000 0.823 45 L CB 0.346 42.480 42.059 0.126 0.000 1.099 45 L HN 0.422 nan 8.230 nan 0.000 0.483 46 P HA -0.036 nan 4.420 nan 0.000 0.265 46 P C -0.783 176.440 177.300 -0.129 0.000 1.193 46 P CA -0.168 62.903 63.100 -0.048 0.000 0.765 46 P CB 0.279 31.940 31.700 -0.065 0.000 0.823 47 N N 2.600 121.117 118.700 -0.305 0.000 2.447 47 N HA -0.057 4.684 4.740 0.001 0.000 0.263 47 N C 1.397 176.709 175.510 -0.330 0.000 1.226 47 N CA 0.175 52.871 53.050 -0.590 0.000 0.906 47 N CB 0.203 38.049 38.487 -1.069 0.000 1.060 47 N HN 0.333 nan 8.380 nan 0.000 0.468 48 R N 3.083 123.426 120.500 -0.261 0.000 2.081 48 R HA -0.049 4.291 4.340 0.001 0.000 0.235 48 R C -0.172 176.023 176.300 -0.175 0.000 1.131 48 R CA 0.914 56.904 56.100 -0.184 0.000 0.960 48 R CB -0.211 30.007 30.300 -0.137 0.000 0.856 48 R HN 0.430 nan 8.270 nan 0.000 0.436 49 V N 1.646 121.445 119.914 -0.191 0.000 2.409 49 V HA 0.196 4.317 4.120 0.001 0.000 0.270 49 V C 1.171 177.175 176.094 -0.151 0.000 1.019 49 V CA 0.972 63.184 62.300 -0.148 0.000 1.066 49 V CB 0.440 32.184 31.823 -0.132 0.000 1.021 49 V HN 0.759 nan 8.190 nan 0.000 0.476 50 G N 4.003 112.732 108.800 -0.119 0.000 2.238 50 G HA2 -0.198 3.762 3.960 0.001 0.000 0.217 50 G HA3 -0.198 3.762 3.960 0.001 0.000 0.217 50 G C -0.103 174.734 174.900 -0.104 0.000 0.996 50 G CA -0.043 44.995 45.100 -0.104 0.000 0.632 50 G HN 0.733 nan 8.290 nan 0.000 0.503 51 L N 3.487 124.636 121.223 -0.124 0.000 2.462 51 L HA 0.594 4.934 4.340 0.001 0.000 0.272 51 L C -1.652 175.150 176.870 -0.113 0.000 1.166 51 L CA -1.424 53.344 54.840 -0.119 0.000 0.880 51 L CB 0.172 42.146 42.059 -0.141 0.000 1.142 51 L HN 0.046 nan 8.230 nan 0.000 0.473 52 P HA 0.133 nan 4.420 nan 0.000 0.279 52 P C 0.748 177.985 177.300 -0.105 0.000 1.239 52 P CA -0.467 62.579 63.100 -0.090 0.000 0.789 52 P CB 0.745 32.405 31.700 -0.068 0.000 0.933 53 I N 3.125 123.616 120.570 -0.131 0.000 2.248 53 I HA -0.298 3.873 4.170 0.001 0.000 0.248 53 I C 1.523 177.610 176.117 -0.050 0.000 1.107 53 I CA 1.813 63.013 61.300 -0.167 0.000 1.373 53 I CB -0.837 36.963 38.000 -0.333 0.000 1.055 53 I HN 0.402 nan 8.210 nan 0.000 0.418 54 N N 0.600 119.262 118.700 -0.062 0.000 2.519 54 N HA -0.222 4.519 4.740 0.001 0.000 0.186 54 N C 1.133 176.700 175.510 0.096 0.000 1.062 54 N CA 1.393 54.426 53.050 -0.028 0.000 0.910 54 N CB -0.745 37.692 38.487 -0.083 0.000 0.958 54 N HN 0.661 nan 8.380 nan 0.000 0.445 55 Q N -1.286 118.561 119.800 0.077 0.000 2.159 55 Q HA 0.255 4.595 4.340 0.001 0.000 0.217 55 Q C 0.912 176.901 176.000 -0.018 0.000 0.818 55 Q CA -0.354 55.490 55.803 0.068 0.000 1.008 55 Q CB 0.700 29.433 28.738 -0.008 0.000 1.148 55 Q HN 0.118 nan 8.270 nan 0.000 0.491 56 R N 0.375 120.806 120.500 -0.115 0.000 2.119 56 R HA 0.083 4.423 4.340 0.001 0.000 0.222 56 R C -0.377 175.412 176.300 -0.851 0.000 1.088 56 R CA 1.103 56.861 56.100 -0.570 0.000 0.984 56 R CB 0.329 30.109 30.300 -0.867 0.000 0.884 56 R HN -0.033 nan 8.270 nan 0.000 0.447 57 F N -0.156 119.565 119.950 -0.382 0.000 2.593 57 F HA 0.452 4.979 4.527 0.000 0.000 0.320 57 F C 0.185 175.813 175.800 -0.286 0.000 1.060 57 F CA -1.514 56.195 58.000 -0.486 0.000 0.940 57 F CB 1.478 39.932 39.000 -0.910 0.000 1.268 57 F HN -0.158 nan 8.300 nan 0.000 0.475 58 I N -0.012 120.607 120.570 0.081 0.000 2.846 58 I HA 0.706 4.877 4.170 0.001 0.000 0.307 58 I C -1.620 174.578 176.117 0.136 0.000 1.053 58 I CA -1.054 60.319 61.300 0.121 0.000 1.050 58 I CB 2.333 40.397 38.000 0.107 0.000 1.239 58 I HN 0.367 nan 8.210 nan 0.000 0.439 59 L N 4.344 125.674 121.223 0.178 0.000 2.307 59 L HA 0.586 4.927 4.340 0.001 0.000 0.284 59 L C -0.744 176.268 176.870 0.237 0.000 1.023 59 L CA -1.028 53.942 54.840 0.217 0.000 0.810 59 L CB 1.923 44.132 42.059 0.250 0.000 1.231 59 L HN 0.395 nan 8.230 nan 0.000 0.423 60 V N 2.646 122.720 119.914 0.267 0.000 2.326 60 V HA 0.227 4.347 4.120 0.001 0.000 0.281 60 V C -0.062 176.191 176.094 0.263 0.000 1.015 60 V CA -0.520 61.958 62.300 0.296 0.000 0.823 60 V CB 1.508 33.533 31.823 0.336 0.000 1.009 60 V HN 0.735 nan 8.190 nan 0.000 0.436 61 E N 5.302 125.636 120.200 0.223 0.000 2.146 61 E HA 0.593 4.944 4.350 0.001 0.000 0.282 61 E C -1.263 175.405 176.600 0.113 0.000 0.989 61 E CA -0.477 56.021 56.400 0.164 0.000 0.799 61 E CB 1.002 30.785 29.700 0.137 0.000 1.088 61 E HN 0.622 nan 8.360 nan 0.000 0.397 62 L N 3.284 124.563 121.223 0.092 0.000 2.341 62 L HA 0.512 4.852 4.340 0.001 0.000 0.278 62 L C -0.412 176.454 176.870 -0.006 0.000 1.005 62 L CA -0.742 54.123 54.840 0.043 0.000 0.818 62 L CB 2.006 44.114 42.059 0.083 0.000 1.259 62 L HN 0.472 nan 8.230 nan 0.000 0.418 63 S N 1.585 117.240 115.700 -0.075 0.000 2.599 63 S HA 0.694 5.164 4.470 0.001 0.000 0.294 63 S C -0.875 173.648 174.600 -0.129 0.000 1.094 63 S CA -0.854 57.287 58.200 -0.097 0.000 0.931 63 S CB 2.123 65.260 63.200 -0.106 0.000 1.093 63 S HN 0.800 nan 8.310 nan 0.000 0.488 64 N N -0.372 118.261 118.700 -0.112 0.000 3.229 64 N HA 0.289 5.029 4.740 0.001 0.000 0.315 64 N C 0.125 175.605 175.510 -0.050 0.000 1.520 64 N CA -0.726 52.273 53.050 -0.084 0.000 0.769 64 N CB -0.192 38.263 38.487 -0.052 0.000 1.766 64 N HN 0.630 nan 8.380 nan 0.000 0.618 65 H N -0.799 118.211 119.070 -0.100 0.000 2.491 65 H HA 0.297 4.854 4.556 0.001 0.000 0.290 65 H C 1.263 176.548 175.328 -0.071 0.000 1.050 65 H CA 1.870 57.868 56.048 -0.082 0.000 1.309 65 H CB -0.178 29.545 29.762 -0.066 0.000 1.392 65 H HN 0.661 nan 8.280 nan 0.000 0.554 66 A N 0.231 122.967 122.820 -0.139 0.000 2.238 66 A HA 0.055 4.376 4.320 0.001 0.000 0.208 66 A C 0.443 177.907 177.584 -0.200 0.000 1.177 66 A CA 0.664 52.595 52.037 -0.177 0.000 0.804 66 A CB -0.040 18.917 19.000 -0.071 0.000 0.823 66 A HN 0.544 nan 8.150 nan 0.000 0.482 67 E N -1.587 118.495 120.200 -0.196 0.000 2.694 67 E HA -0.188 4.163 4.350 0.001 0.000 0.272 67 E C -0.527 175.936 176.600 -0.229 0.000 1.040 67 E CA 0.773 57.063 56.400 -0.182 0.000 0.809 67 E CB -2.460 27.142 29.700 -0.164 0.000 1.389 67 E HN 0.661 nan 8.360 nan 0.000 0.413 68 L N -0.008 121.051 121.223 -0.273 0.000 2.334 68 L HA 0.600 4.941 4.340 0.001 0.000 0.272 68 L C 0.526 177.258 176.870 -0.230 0.000 1.020 68 L CA -0.666 53.919 54.840 -0.425 0.000 0.812 68 L CB 1.943 43.624 42.059 -0.631 0.000 1.264 68 L HN 0.019 nan 8.230 nan 0.000 0.439 69 S N 1.378 116.987 115.700 -0.153 0.000 2.536 69 S HA 0.820 5.290 4.470 0.001 0.000 0.287 69 S C -0.966 173.703 174.600 0.115 0.000 1.101 69 S CA -0.579 57.616 58.200 -0.009 0.000 0.950 69 S CB 1.755 64.956 63.200 0.001 0.000 1.056 69 S HN 0.466 nan 8.310 nan 0.000 0.481 70 V N 1.428 121.409 119.914 0.112 0.000 3.040 70 V HA 0.869 4.990 4.120 0.001 0.000 0.312 70 V C -0.701 175.486 176.094 0.153 0.000 1.115 70 V CA -0.608 61.794 62.300 0.170 0.000 0.998 70 V CB 1.678 33.607 31.823 0.176 0.000 1.042 70 V HN 0.757 nan 8.190 nan 0.000 0.433 71 T N 4.471 119.127 114.554 0.170 0.000 2.815 71 T HA 0.619 4.969 4.350 0.001 0.000 0.289 71 T C -0.340 174.552 174.700 0.319 0.000 1.000 71 T CA -0.294 61.934 62.100 0.213 0.000 0.958 71 T CB 0.851 69.843 68.868 0.205 0.000 0.944 71 T HN 0.675 nan 8.240 nan 0.000 0.442 72 L N 2.313 123.739 121.223 0.338 0.000 2.375 72 L HA 0.738 5.078 4.340 0.001 0.000 0.271 72 L C 0.568 177.672 176.870 0.391 0.000 1.107 72 L CA -0.998 54.066 54.840 0.375 0.000 0.806 72 L CB 0.750 42.985 42.059 0.294 0.000 1.146 72 L HN 0.621 nan 8.230 nan 0.000 0.447 73 A N 3.499 126.536 122.820 0.362 0.000 2.271 73 A HA 0.716 5.036 4.320 0.001 0.000 0.317 73 A C -0.891 176.823 177.584 0.217 0.000 1.245 73 A CA -0.444 51.708 52.037 0.191 0.000 0.857 73 A CB 0.683 19.659 19.000 -0.040 0.000 1.175 73 A HN 0.456 nan 8.150 nan 0.000 0.512 74 L N 2.262 123.617 121.223 0.220 0.000 2.322 74 L HA 0.371 4.712 4.340 0.001 0.000 0.281 74 L C 0.085 177.144 176.870 0.315 0.000 1.014 74 L CA -0.293 54.693 54.840 0.243 0.000 0.815 74 L CB 1.654 43.806 42.059 0.155 0.000 1.247 74 L HN 0.686 nan 8.230 nan 0.000 0.421 75 D N 1.569 122.165 120.400 0.327 0.000 2.343 75 D HA 0.049 4.689 4.640 0.001 0.000 0.255 75 D C 1.176 177.492 176.300 0.027 0.000 1.187 75 D CA -0.068 54.009 54.000 0.128 0.000 0.875 75 D CB 1.677 42.581 40.800 0.172 0.000 1.136 75 D HN 0.399 nan 8.370 nan 0.000 0.469 76 V N 2.261 122.122 119.914 -0.089 0.000 2.759 76 V HA -0.165 3.955 4.120 0.001 0.000 0.256 76 V C 1.969 178.059 176.094 -0.007 0.000 1.080 76 V CA 2.049 64.325 62.300 -0.040 0.000 1.101 76 V CB -1.312 30.470 31.823 -0.068 0.000 0.698 76 V HN 0.680 nan 8.190 nan 0.000 0.477 77 T N -0.500 114.034 114.554 -0.034 0.000 2.951 77 T HA -0.057 4.293 4.350 0.001 0.000 0.268 77 T C 1.263 176.030 174.700 0.112 0.000 1.073 77 T CA 1.377 63.478 62.100 0.002 0.000 1.134 77 T CB -0.506 68.328 68.868 -0.057 0.000 0.884 77 T HN 0.747 nan 8.240 nan 0.000 0.479 78 N N 0.189 118.990 118.700 0.169 0.000 2.110 78 N HA 0.360 5.100 4.740 0.001 0.000 0.230 78 N C 0.713 176.387 175.510 0.274 0.000 1.353 78 N CA 0.224 53.486 53.050 0.354 0.000 0.807 78 N CB 0.011 38.698 38.487 0.332 0.000 1.244 78 N HN 0.543 nan 8.380 nan 0.000 0.504 79 A N -0.250 122.661 122.820 0.150 0.000 2.798 79 A HA -0.287 4.033 4.320 0.001 0.000 0.282 79 A C -0.397 177.240 177.584 0.089 0.000 1.464 79 A CA 0.731 52.801 52.037 0.054 0.000 0.844 79 A CB -2.835 16.106 19.000 -0.098 0.000 1.006 79 A HN 0.635 nan 8.150 nan 0.000 0.577 80 Y N -0.513 119.816 120.300 0.047 0.000 2.335 80 Y HA 0.442 4.992 4.550 -0.001 0.000 0.331 80 Y C 0.563 176.540 175.900 0.128 0.000 1.094 80 Y CA 0.137 58.272 58.100 0.059 0.000 1.253 80 Y CB 1.058 39.565 38.460 0.078 0.000 1.203 80 Y HN 0.243 nan 8.280 nan 0.000 0.508 81 V N 8.118 128.002 119.914 -0.051 0.000 2.405 81 V HA 0.014 4.135 4.120 0.001 0.000 0.264 81 V C 0.680 176.989 176.094 0.358 0.000 1.048 81 V CA 0.314 62.703 62.300 0.149 0.000 0.966 81 V CB 0.445 32.342 31.823 0.123 0.000 1.015 81 V HN 0.841 nan 8.190 nan 0.000 0.477 82 V N 2.213 122.400 119.914 0.454 0.000 3.660 82 V HA 0.783 4.903 4.120 0.001 0.000 0.276 82 V C 0.744 177.094 176.094 0.427 0.000 1.317 82 V CA 0.899 63.543 62.300 0.573 0.000 1.097 82 V CB -0.118 31.980 31.823 0.458 0.000 0.863 82 V HN 0.995 nan 8.190 nan 0.000 0.438 83 G N -0.177 108.779 108.800 0.261 0.000 2.323 83 G HA2 0.500 4.461 3.960 0.001 0.000 0.291 83 G HA3 0.500 4.461 3.960 0.001 0.000 0.291 83 G C -1.598 173.460 174.900 0.263 0.000 1.278 83 G CA -0.072 45.060 45.100 0.054 0.000 0.860 83 G HN 1.268 nan 8.290 nan 0.000 0.504 84 Y N -1.358 118.900 120.300 -0.070 0.000 2.677 84 Y HA 0.857 5.407 4.550 0.000 0.000 0.334 84 Y C -1.015 174.631 175.900 -0.424 0.000 1.196 84 Y CA -1.363 56.717 58.100 -0.034 0.000 1.059 84 Y CB 1.314 39.845 38.460 0.119 0.000 1.315 84 Y HN 0.773 nan 8.280 nan 0.000 0.455 85 R N 2.330 122.408 120.500 -0.703 0.000 2.637 85 R HA 0.935 5.275 4.340 0.001 0.000 0.291 85 R C -1.754 174.397 176.300 -0.247 0.000 0.963 85 R CA -0.799 54.774 56.100 -0.879 0.000 0.901 85 R CB 1.799 31.276 30.300 -1.372 0.000 1.160 85 R HN 1.198 nan 8.270 nan 0.000 0.457 86 A N 2.793 125.488 122.820 -0.208 0.000 2.476 86 A HA 0.590 4.911 4.320 0.001 0.000 0.280 86 A C 0.213 177.711 177.584 -0.143 0.000 1.081 86 A CA 0.041 52.064 52.037 -0.024 0.000 0.753 86 A CB 1.123 20.198 19.000 0.124 0.000 1.248 86 A HN 1.115 nan 8.150 nan 0.000 0.424 87 G N 2.302 111.055 108.800 -0.078 0.000 2.561 87 G HA2 -0.315 3.646 3.960 0.001 0.000 0.289 87 G HA3 -0.315 3.646 3.960 0.001 0.000 0.289 87 G C 0.623 175.447 174.900 -0.127 0.000 1.169 87 G CA 0.719 45.770 45.100 -0.081 0.000 0.980 87 G HN 1.384 nan 8.290 nan 0.000 0.550 88 N N 1.689 120.304 118.700 -0.141 0.000 2.327 88 N HA 0.416 5.157 4.740 0.001 0.000 0.231 88 N C -0.298 175.060 175.510 -0.253 0.000 1.130 88 N CA 0.814 53.769 53.050 -0.159 0.000 0.845 88 N CB -0.058 38.361 38.487 -0.113 0.000 1.073 88 N HN 0.607 nan 8.380 nan 0.000 0.496 89 S N -0.868 114.624 115.700 -0.347 0.000 2.599 89 S HA 0.875 5.345 4.470 0.001 0.000 0.287 89 S C -1.008 173.095 174.600 -0.828 0.000 1.105 89 S CA -0.843 56.992 58.200 -0.608 0.000 0.899 89 S CB 2.088 64.926 63.200 -0.604 0.000 1.100 89 S HN 0.224 nan 8.310 nan 0.000 0.482 90 A N 1.277 123.433 122.820 -1.107 0.000 2.414 90 A HA 0.852 5.173 4.320 0.001 0.000 0.306 90 A C -2.004 174.668 177.584 -1.520 0.000 1.054 90 A CA -0.652 50.683 52.037 -1.170 0.000 0.724 90 A CB 0.891 19.505 19.000 -0.643 0.000 1.267 90 A HN 0.726 nan 8.150 nan 0.000 0.418 91 Y N 0.041 119.687 120.300 -1.089 0.000 2.442 91 Y HA 0.692 5.243 4.550 0.001 0.000 0.344 91 Y C -0.913 174.340 175.900 -1.078 0.000 0.976 91 Y CA -0.656 56.873 58.100 -0.952 0.000 1.040 91 Y CB 2.038 40.050 38.460 -0.747 0.000 1.228 91 Y HN 0.569 nan 8.280 nan 0.000 0.451 92 F N 1.854 121.629 119.950 -0.292 0.000 2.551 92 F HA 0.552 5.079 4.527 0.000 0.000 0.316 92 F C -0.581 175.164 175.800 -0.091 0.000 1.089 92 F CA -1.284 56.623 58.000 -0.155 0.000 0.915 92 F CB 1.015 39.964 39.000 -0.085 0.000 1.186 92 F HN 0.245 nan 8.300 nan 0.000 0.456 93 F N 1.367 121.522 119.950 0.341 0.000 2.553 93 F HA 0.058 4.586 4.527 0.002 0.000 0.356 93 F C 1.219 177.139 175.800 0.200 0.000 1.142 93 F CA -0.194 57.944 58.000 0.230 0.000 1.322 93 F CB 0.080 39.188 39.000 0.181 0.000 1.126 93 F HN 0.436 nan 8.300 nan 0.000 0.599 94 H N 4.216 123.452 119.070 0.277 0.000 3.070 94 H HA 0.053 4.610 4.556 0.001 0.000 0.313 94 H C -2.298 173.127 175.328 0.162 0.000 0.997 94 H CA -1.310 54.844 56.048 0.176 0.000 1.438 94 H CB 0.562 30.411 29.762 0.145 0.000 1.455 94 H HN 0.233 nan 8.280 nan 0.000 0.575 95 P HA -0.006 nan 4.420 nan 0.000 0.271 95 P C 0.251 177.372 177.300 -0.298 0.000 1.216 95 P CA -0.276 62.664 63.100 -0.267 0.000 0.776 95 P CB 0.593 32.144 31.700 -0.248 0.000 0.881 96 D N 0.658 120.980 120.400 -0.130 0.000 2.355 96 D HA -0.043 4.598 4.640 0.001 0.000 0.218 96 D C -0.072 176.196 176.300 -0.054 0.000 1.004 96 D CA 0.422 54.383 54.000 -0.065 0.000 0.880 96 D CB -0.525 40.231 40.800 -0.074 0.000 0.911 96 D HN 0.540 nan 8.370 nan 0.000 0.528 97 N N -2.316 116.337 118.700 -0.079 0.000 3.348 97 N HA 0.035 4.776 4.740 0.001 0.000 0.233 97 N C 0.117 175.593 175.510 -0.057 0.000 1.440 97 N CA -0.742 52.278 53.050 -0.050 0.000 0.887 97 N CB 0.815 39.280 38.487 -0.036 0.000 1.410 97 N HN -0.242 nan 8.380 nan 0.000 0.502 98 Q N -0.081 119.698 119.800 -0.036 0.000 2.135 98 Q HA -0.105 4.236 4.340 0.001 0.000 0.204 98 Q C 1.265 177.248 176.000 -0.029 0.000 0.981 98 Q CA 2.021 57.805 55.803 -0.032 0.000 0.856 98 Q CB -0.186 28.541 28.738 -0.018 0.000 0.902 98 Q HN 0.708 nan 8.270 nan 0.000 0.425 99 E N 0.208 120.392 120.200 -0.027 0.000 2.038 99 E HA -0.170 4.180 4.350 0.001 0.000 0.195 99 E C 1.475 178.067 176.600 -0.014 0.000 1.000 99 E CA 1.748 58.134 56.400 -0.022 0.000 0.803 99 E CB -0.259 29.421 29.700 -0.033 0.000 0.750 99 E HN 0.448 nan 8.360 nan 0.000 0.448 100 D N -0.384 120.001 120.400 -0.024 0.000 2.117 100 D HA -0.129 4.512 4.640 0.001 0.000 0.197 100 D C 1.757 178.052 176.300 -0.008 0.000 0.987 100 D CA 1.400 55.399 54.000 -0.001 0.000 0.829 100 D CB -0.501 40.284 40.800 -0.025 0.000 0.961 100 D HN 0.272 nan 8.370 nan 0.000 0.460 101 A N 1.029 123.815 122.820 -0.057 0.000 1.917 101 A HA -0.230 4.090 4.320 0.001 0.000 0.219 101 A C 2.135 179.678 177.584 -0.068 0.000 1.182 101 A CA 1.606 53.589 52.037 -0.090 0.000 0.633 101 A CB -0.399 18.544 19.000 -0.095 0.000 0.819 101 A HN 0.065 nan 8.150 nan 0.000 0.448 102 E N 0.042 120.231 120.200 -0.018 0.000 2.072 102 E HA -0.079 4.271 4.350 0.001 0.000 0.190 102 E C 2.314 178.986 176.600 0.119 0.000 0.982 102 E CA 1.185 57.597 56.400 0.020 0.000 0.803 102 E CB -0.452 29.272 29.700 0.039 0.000 0.755 102 E HN 0.468 nan 8.360 nan 0.000 0.453 103 A N 1.537 124.449 122.820 0.153 0.000 1.917 103 A HA -0.205 4.116 4.320 0.001 0.000 0.219 103 A C 2.307 180.099 177.584 0.347 0.000 1.182 103 A CA 1.954 54.177 52.037 0.311 0.000 0.633 103 A CB -0.962 18.194 19.000 0.261 0.000 0.819 103 A HN 0.446 nan 8.150 nan 0.000 0.448 104 I N -1.775 118.822 120.570 0.045 0.000 2.676 104 I HA -0.096 4.075 4.170 0.001 0.000 0.259 104 I C 2.095 177.955 176.117 -0.427 0.000 1.194 104 I CA 1.652 62.755 61.300 -0.329 0.000 1.473 104 I CB -1.099 36.560 38.000 -0.569 0.000 1.096 104 I HN 0.273 nan 8.210 nan 0.000 0.443 105 T N -2.086 112.301 114.554 -0.277 0.000 2.977 105 T HA -0.154 4.196 4.350 0.001 0.000 0.271 105 T C 1.584 176.109 174.700 -0.291 0.000 1.105 105 T CA 1.264 63.176 62.100 -0.313 0.000 1.116 105 T CB -0.877 67.814 68.868 -0.296 0.000 0.878 105 T HN 0.534 nan 8.240 nan 0.000 0.509 106 H N 0.144 119.175 119.070 -0.064 0.000 2.547 106 H HA 0.377 4.933 4.556 0.001 0.000 0.266 106 H C 0.520 175.874 175.328 0.043 0.000 0.988 106 H CA 0.064 56.142 56.048 0.048 0.000 1.147 106 H CB 0.217 30.105 29.762 0.210 0.000 1.365 106 H HN 0.374 nan 8.280 nan 0.000 0.589 107 L N 0.901 122.080 121.223 -0.073 0.000 2.307 107 L HA 0.100 4.440 4.340 0.001 0.000 0.282 107 L C -0.051 176.796 176.870 -0.038 0.000 1.051 107 L CA -0.622 54.069 54.840 -0.248 0.000 0.804 107 L CB 0.744 42.477 42.059 -0.543 0.000 1.197 107 L HN 0.051 nan 8.230 nan 0.000 0.431 108 F N 0.513 120.538 119.950 0.124 0.000 3.004 108 F HA -0.251 4.276 4.527 0.000 0.000 0.264 108 F C 1.767 177.580 175.800 0.021 0.000 0.979 108 F CA 0.971 59.007 58.000 0.060 0.000 0.896 108 F CB -2.372 36.636 39.000 0.014 0.000 0.813 108 F HN 0.675 nan 8.300 nan 0.000 0.804 109 T N -3.457 111.180 114.554 0.138 0.000 3.007 109 T HA -0.120 4.230 4.350 0.001 0.000 0.270 109 T C 1.323 176.043 174.700 0.034 0.000 1.107 109 T CA 1.246 63.378 62.100 0.053 0.000 1.118 109 T CB -0.192 68.683 68.868 0.012 0.000 0.889 109 T HN 0.555 nan 8.240 nan 0.000 0.506 110 D N 1.635 122.069 120.400 0.056 0.000 2.339 110 D HA 0.069 4.710 4.640 0.001 0.000 0.217 110 D C 0.831 177.125 176.300 -0.010 0.000 1.050 110 D CA -0.264 53.749 54.000 0.020 0.000 0.856 110 D CB -0.259 40.559 40.800 0.031 0.000 0.922 110 D HN 0.499 nan 8.370 nan 0.000 0.518 111 V N -2.504 117.398 119.914 -0.019 0.000 3.003 111 V HA 0.181 4.302 4.120 0.001 0.000 0.305 111 V C 1.102 177.120 176.094 -0.127 0.000 1.078 111 V CA -0.461 61.779 62.300 -0.100 0.000 1.083 111 V CB 1.518 33.233 31.823 -0.180 0.000 1.039 111 V HN 0.059 nan 8.190 nan 0.000 0.481 112 Q N 1.474 121.177 119.800 -0.161 0.000 2.204 112 Q HA 0.160 4.501 4.340 0.001 0.000 0.198 112 Q C 0.081 175.950 176.000 -0.219 0.000 0.946 112 Q CA 0.987 56.698 55.803 -0.152 0.000 0.859 112 Q CB 0.240 28.904 28.738 -0.124 0.000 0.946 112 Q HN 0.912 nan 8.270 nan 0.000 0.474 113 N N 1.119 119.616 118.700 -0.338 0.000 2.569 113 N HA 0.287 5.027 4.740 0.001 0.000 0.254 113 N C -1.386 173.657 175.510 -0.779 0.000 1.004 113 N CA -0.246 52.489 53.050 -0.524 0.000 0.904 113 N CB 1.189 39.352 38.487 -0.539 0.000 1.165 113 N HN -0.067 nan 8.380 nan 0.000 0.513 114 R N 2.002 122.136 120.500 -0.610 0.000 2.338 114 R HA 0.401 4.742 4.340 0.001 0.000 0.317 114 R C -1.223 174.791 176.300 -0.475 0.000 0.968 114 R CA -0.591 55.203 56.100 -0.510 0.000 0.849 114 R CB 0.869 31.088 30.300 -0.133 0.000 1.128 114 R HN 0.428 nan 8.270 nan 0.000 0.448 115 Y N 0.353 120.517 120.300 -0.226 0.000 2.393 115 Y HA 0.344 4.895 4.550 0.001 0.000 0.341 115 Y C 0.264 176.085 175.900 -0.132 0.000 0.988 115 Y CA -1.093 56.937 58.100 -0.117 0.000 1.078 115 Y CB 2.238 40.685 38.460 -0.023 0.000 1.203 115 Y HN 0.426 nan 8.280 nan 0.000 0.453 116 T N 4.777 119.391 114.554 0.101 0.000 2.756 116 T HA 0.398 4.748 4.350 0.001 0.000 0.290 116 T C -0.271 174.438 174.700 0.015 0.000 0.985 116 T CA -0.635 61.501 62.100 0.060 0.000 0.955 116 T CB -0.231 68.708 68.868 0.118 0.000 0.930 116 T HN 0.199 nan 8.240 nan 0.000 0.451 117 F N 1.522 121.486 119.950 0.024 0.000 2.628 117 F HA 0.230 4.758 4.527 0.002 0.000 0.346 117 F C 1.621 177.382 175.800 -0.066 0.000 1.188 117 F CA -0.511 57.366 58.000 -0.205 0.000 1.376 117 F CB 0.281 38.692 39.000 -0.982 0.000 1.104 117 F HN 0.652 nan 8.300 nan 0.000 0.616 118 A N 2.329 125.290 122.820 0.236 0.000 2.178 118 A HA 0.151 4.472 4.320 0.001 0.000 0.211 118 A C 0.207 177.916 177.584 0.208 0.000 1.157 118 A CA 0.091 52.247 52.037 0.198 0.000 0.780 118 A CB -0.993 18.126 19.000 0.200 0.000 0.828 118 A HN 0.518 nan 8.150 nan 0.000 0.476 119 F N -2.078 118.040 119.950 0.280 0.000 2.425 119 F HA 0.773 5.301 4.527 0.002 0.000 0.331 119 F C 0.581 176.591 175.800 0.350 0.000 1.085 119 F CA -1.444 56.687 58.000 0.220 0.000 1.028 119 F CB 0.273 39.356 39.000 0.138 0.000 1.177 119 F HN -0.000 nan 8.300 nan 0.000 0.487 120 G N -0.110 108.914 108.800 0.374 0.000 2.557 120 G HA2 0.426 4.386 3.960 0.001 0.000 0.292 120 G HA3 0.426 4.386 3.960 0.001 0.000 0.292 120 G C 0.439 175.333 174.900 -0.009 0.000 1.237 120 G CA -0.671 44.584 45.100 0.259 0.000 0.978 120 G HN 1.145 nan 8.290 nan 0.000 0.498 121 G N -1.176 107.370 108.800 -0.424 0.000 3.434 121 G HA2 0.154 4.114 3.960 0.001 0.000 0.258 121 G HA3 0.154 4.114 3.960 0.001 0.000 0.258 121 G C 0.498 175.045 174.900 -0.588 0.000 1.128 121 G CA -0.286 44.017 45.100 -1.327 0.000 0.792 121 G HN 0.841 nan 8.290 nan 0.000 0.539 122 N N -1.117 117.471 118.700 -0.187 0.000 2.479 122 N HA 0.053 4.793 4.740 0.001 0.000 0.257 122 N C 0.717 176.174 175.510 -0.088 0.000 1.232 122 N CA -0.480 52.501 53.050 -0.115 0.000 0.920 122 N CB 0.840 39.340 38.487 0.022 0.000 1.105 122 N HN -0.000 nan 8.380 nan 0.000 0.444 123 Y N 0.448 120.733 120.300 -0.024 0.000 2.128 123 Y HA -0.194 4.356 4.550 -0.000 0.000 0.284 123 Y C 1.596 177.488 175.900 -0.013 0.000 1.154 123 Y CA 1.475 59.563 58.100 -0.021 0.000 1.149 123 Y CB -0.577 37.882 38.460 -0.002 0.000 0.976 123 Y HN 0.627 nan 8.280 nan 0.000 0.505 124 D N -0.614 119.891 120.400 0.176 0.000 2.116 124 D HA -0.182 4.458 4.640 0.001 0.000 0.193 124 D C 2.309 178.644 176.300 0.057 0.000 0.998 124 D CA 1.485 55.541 54.000 0.094 0.000 0.836 124 D CB -0.294 40.551 40.800 0.075 0.000 0.951 124 D HN 0.080 nan 8.370 nan 0.000 0.449 125 R N 0.124 120.655 120.500 0.051 0.000 2.081 125 R HA 0.031 4.372 4.340 0.001 0.000 0.235 125 R C 2.283 178.572 176.300 -0.017 0.000 1.131 125 R CA 0.773 56.886 56.100 0.022 0.000 0.960 125 R CB -0.458 29.876 30.300 0.056 0.000 0.856 125 R HN 0.196 nan 8.270 nan 0.000 0.436 126 L N -0.085 121.146 121.223 0.014 0.000 2.093 126 L HA -0.123 4.217 4.340 0.001 0.000 0.208 126 L C 2.085 178.963 176.870 0.013 0.000 1.085 126 L CA 1.466 56.316 54.840 0.017 0.000 0.755 126 L CB -0.390 41.725 42.059 0.093 0.000 0.904 126 L HN 0.294 nan 8.230 nan 0.000 0.435 127 E N -0.485 119.737 120.200 0.036 0.000 2.150 127 E HA -0.211 4.140 4.350 0.001 0.000 0.193 127 E C 2.257 178.849 176.600 -0.014 0.000 0.985 127 E CA 0.740 57.148 56.400 0.013 0.000 0.814 127 E CB 0.050 29.759 29.700 0.016 0.000 0.752 127 E HN 0.507 nan 8.360 nan 0.000 0.466 128 Q N 0.203 119.990 119.800 -0.021 0.000 2.049 128 Q HA -0.131 4.209 4.340 0.001 0.000 0.198 128 Q C 2.352 178.313 176.000 -0.065 0.000 0.971 128 Q CA 0.742 56.524 55.803 -0.036 0.000 0.833 128 Q CB -0.104 28.616 28.738 -0.031 0.000 0.896 128 Q HN 0.213 nan 8.270 nan 0.000 0.434 129 L N 0.699 121.858 121.223 -0.107 0.000 2.046 129 L HA -0.129 4.211 4.340 0.001 0.000 0.208 129 L C 2.134 178.941 176.870 -0.104 0.000 1.077 129 L CA 1.966 56.710 54.840 -0.160 0.000 0.747 129 L CB -0.578 41.290 42.059 -0.317 0.000 0.896 129 L HN 0.117 nan 8.230 nan 0.000 0.432 130 A N -1.245 121.533 122.820 -0.070 0.000 2.066 130 A HA 0.234 4.554 4.320 0.001 0.000 0.218 130 A C 1.813 179.374 177.584 -0.037 0.000 1.157 130 A CA 0.927 52.936 52.037 -0.046 0.000 0.670 130 A CB -0.895 18.092 19.000 -0.022 0.000 0.804 130 A HN 0.809 nan 8.150 nan 0.000 0.453 131 G N -1.524 107.254 108.800 -0.036 0.000 2.143 131 G HA2 -0.220 3.741 3.960 0.001 0.000 0.248 131 G HA3 -0.220 3.741 3.960 0.001 0.000 0.248 131 G C -0.181 174.705 174.900 -0.023 0.000 0.991 131 G CA 0.336 45.419 45.100 -0.028 0.000 0.689 131 G HN 0.585 nan 8.290 nan 0.000 0.522 132 N N -0.934 117.752 118.700 -0.022 0.000 2.367 132 N HA 0.504 5.244 4.740 0.001 0.000 0.278 132 N C 0.020 175.514 175.510 -0.026 0.000 1.117 132 N CA -0.633 52.404 53.050 -0.023 0.000 0.867 132 N CB 1.589 40.063 38.487 -0.023 0.000 1.649 132 N HN 0.140 nan 8.380 nan 0.000 0.479 133 L N 1.849 123.053 121.223 -0.032 0.000 2.453 133 L HA 0.381 4.721 4.340 0.001 0.000 0.261 133 L C 2.081 178.912 176.870 -0.066 0.000 1.179 133 L CA -0.474 54.339 54.840 -0.047 0.000 0.813 133 L CB 0.794 42.827 42.059 -0.044 0.000 1.110 133 L HN 0.450 nan 8.230 nan 0.000 0.466 134 R N 0.865 121.299 120.500 -0.110 0.000 2.133 134 R HA -0.176 4.165 4.340 0.001 0.000 0.247 134 R C 1.779 178.023 176.300 -0.094 0.000 1.151 134 R CA 1.794 57.809 56.100 -0.142 0.000 0.971 134 R CB -0.128 30.011 30.300 -0.267 0.000 0.866 134 R HN 0.677 nan 8.270 nan 0.000 0.447 135 E N -0.004 120.149 120.200 -0.078 0.000 2.472 135 E HA -0.127 4.224 4.350 0.001 0.000 0.200 135 E C 0.441 177.017 176.600 -0.039 0.000 1.046 135 E CA 0.740 57.108 56.400 -0.054 0.000 0.871 135 E CB -0.114 29.559 29.700 -0.045 0.000 0.806 135 E HN 0.360 nan 8.360 nan 0.000 0.533 136 N N 0.484 119.160 118.700 -0.039 0.000 2.203 136 N HA 0.218 4.958 4.740 0.001 0.000 0.207 136 N C -0.186 175.308 175.510 -0.027 0.000 1.130 136 N CA 0.026 53.059 53.050 -0.029 0.000 0.861 136 N CB 1.020 39.492 38.487 -0.026 0.000 1.005 136 N HN 0.178 nan 8.380 nan 0.000 0.507 137 I N 1.457 122.009 120.570 -0.031 0.000 2.355 137 I HA 0.136 4.306 4.170 0.001 0.000 0.288 137 I C 0.177 176.282 176.117 -0.020 0.000 0.999 137 I CA -0.544 60.742 61.300 -0.024 0.000 1.163 137 I CB 1.548 39.534 38.000 -0.023 0.000 1.316 137 I HN -0.216 nan 8.210 nan 0.000 0.454 138 E N 6.454 126.645 120.200 -0.015 0.000 2.383 138 E HA 0.402 4.752 4.350 0.001 0.000 0.264 138 E C -0.891 175.703 176.600 -0.010 0.000 1.050 138 E CA -0.175 56.217 56.400 -0.013 0.000 0.896 138 E CB 1.156 30.848 29.700 -0.012 0.000 0.982 138 E HN 0.420 nan 8.360 nan 0.000 0.424 139 L N 1.005 122.222 121.223 -0.011 0.000 2.341 139 L HA 0.788 5.128 4.340 0.001 0.000 0.267 139 L C 0.356 177.213 176.870 -0.021 0.000 1.009 139 L CA -0.623 54.211 54.840 -0.009 0.000 0.819 139 L CB 2.093 44.148 42.059 -0.007 0.000 1.323 139 L HN 0.801 nan 8.230 nan 0.000 0.425 140 G N 0.750 109.532 108.800 -0.030 0.000 2.369 140 G HA2 -0.114 3.847 3.960 0.001 0.000 0.293 140 G HA3 -0.114 3.847 3.960 0.001 0.000 0.293 140 G C -0.427 174.450 174.900 -0.038 0.000 1.301 140 G CA -0.227 44.844 45.100 -0.049 0.000 0.913 140 G HN 0.544 nan 8.290 nan 0.000 0.540 141 N N -0.509 118.165 118.700 -0.043 0.000 2.171 141 N HA 0.016 4.756 4.740 0.001 0.000 0.184 141 N C 2.425 177.929 175.510 -0.009 0.000 1.021 141 N CA 2.894 55.934 53.050 -0.017 0.000 0.854 141 N CB -0.412 38.060 38.487 -0.024 0.000 0.994 141 N HN 0.858 nan 8.380 nan 0.000 0.426 142 G N 0.649 109.438 108.800 -0.018 0.000 2.459 142 G HA2 -0.164 3.796 3.960 0.001 0.000 0.217 142 G HA3 -0.164 3.796 3.960 0.001 0.000 0.217 142 G C -0.687 174.211 174.900 -0.004 0.000 1.183 142 G CA 0.625 45.716 45.100 -0.014 0.000 0.776 142 G HN 0.358 nan 8.290 nan 0.000 0.552 143 P HA -0.051 nan 4.420 nan 0.000 0.218 143 P C 1.934 179.241 177.300 0.011 0.000 1.148 143 P CA 0.479 63.580 63.100 0.001 0.000 0.822 143 P CB -0.031 31.669 31.700 -0.000 0.000 0.784 144 L N 0.230 121.467 121.223 0.023 0.000 2.131 144 L HA -0.087 4.253 4.340 0.001 0.000 0.206 144 L C 2.272 179.161 176.870 0.032 0.000 1.087 144 L CA 1.870 56.738 54.840 0.047 0.000 0.767 144 L CB -1.311 40.805 42.059 0.095 0.000 0.917 144 L HN -0.150 nan 8.230 nan 0.000 0.441 145 E N 0.152 120.363 120.200 0.019 0.000 2.085 145 E HA -0.275 4.075 4.350 0.001 0.000 0.194 145 E C 1.946 178.553 176.600 0.012 0.000 0.994 145 E CA 2.078 58.483 56.400 0.008 0.000 0.801 145 E CB -0.194 29.507 29.700 0.002 0.000 0.743 145 E HN 0.643 nan 8.360 nan 0.000 0.453 146 E N -0.079 120.128 120.200 0.013 0.000 2.107 146 E HA -0.071 4.280 4.350 0.001 0.000 0.191 146 E C 2.061 178.665 176.600 0.006 0.000 0.982 146 E CA 0.895 57.305 56.400 0.018 0.000 0.809 146 E CB -0.211 29.497 29.700 0.012 0.000 0.756 146 E HN 0.426 nan 8.360 nan 0.000 0.459 147 A N 1.117 123.930 122.820 -0.012 0.000 1.908 147 A HA -0.198 4.122 4.320 0.001 0.000 0.218 147 A C 2.184 179.730 177.584 -0.065 0.000 1.181 147 A CA 1.203 53.210 52.037 -0.050 0.000 0.627 147 A CB -0.620 18.356 19.000 -0.041 0.000 0.818 147 A HN 0.153 nan 8.150 nan 0.000 0.445 148 I N -0.426 120.126 120.570 -0.029 0.000 2.179 148 I HA -0.229 3.942 4.170 0.001 0.000 0.242 148 I C 2.714 178.828 176.117 -0.005 0.000 1.088 148 I CA 1.484 62.767 61.300 -0.028 0.000 1.357 148 I CB -0.320 37.669 38.000 -0.017 0.000 1.051 148 I HN 0.218 nan 8.210 nan 0.000 0.409 149 S N 0.628 116.340 115.700 0.019 0.000 2.370 149 S HA -0.203 4.268 4.470 0.001 0.000 0.226 149 S C 2.225 176.936 174.600 0.183 0.000 1.033 149 S CA 1.429 59.683 58.200 0.089 0.000 1.011 149 S CB -0.386 62.909 63.200 0.159 0.000 0.852 149 S HN 0.555 nan 8.310 nan 0.000 0.457 150 A N 1.069 123.950 122.820 0.100 0.000 1.898 150 A HA 0.001 4.322 4.320 0.001 0.000 0.216 150 A C 2.042 179.652 177.584 0.043 0.000 1.181 150 A CA 1.131 53.220 52.037 0.087 0.000 0.620 150 A CB -0.638 18.352 19.000 -0.017 0.000 0.819 150 A HN 0.373 nan 8.150 nan 0.000 0.442 151 L N -1.848 119.319 121.223 -0.093 0.000 2.012 151 L HA -0.165 4.175 4.340 0.001 0.000 0.210 151 L C 2.398 179.345 176.870 0.129 0.000 1.073 151 L CA 2.055 56.788 54.840 -0.179 0.000 0.748 151 L CB -1.106 40.638 42.059 -0.525 0.000 0.891 151 L HN 0.594 nan 8.230 nan 0.000 0.431 152 Y N -1.303 118.986 120.300 -0.018 0.000 2.145 152 Y HA -0.330 4.220 4.550 0.001 0.000 0.286 152 Y C 2.327 178.183 175.900 -0.074 0.000 1.145 152 Y CA 1.716 59.774 58.100 -0.071 0.000 1.148 152 Y CB -0.372 37.910 38.460 -0.298 0.000 0.981 152 Y HN 0.153 nan 8.280 nan 0.000 0.507 153 Y N -1.362 119.081 120.300 0.240 0.000 2.571 153 Y HA -0.175 4.375 4.550 0.000 0.000 0.294 153 Y C 2.116 178.057 175.900 0.068 0.000 1.141 153 Y CA 0.866 59.048 58.100 0.137 0.000 1.308 153 Y CB -1.058 37.500 38.460 0.163 0.000 1.002 153 Y HN 0.357 nan 8.280 nan 0.000 0.551 154 Y N 0.855 121.209 120.300 0.089 0.000 2.181 154 Y HA -0.275 4.275 4.550 0.001 0.000 0.288 154 Y C 2.629 178.519 175.900 -0.016 0.000 1.146 154 Y CA 1.502 59.614 58.100 0.020 0.000 1.164 154 Y CB -0.545 37.907 38.460 -0.013 0.000 0.982 154 Y HN 0.143 nan 8.280 nan 0.000 0.515 155 S N -1.614 114.063 115.700 -0.037 0.000 2.442 155 S HA -0.173 4.298 4.470 0.001 0.000 0.236 155 S C 1.729 176.272 174.600 -0.095 0.000 1.007 155 S CA 1.409 59.582 58.200 -0.045 0.000 0.965 155 S CB -1.214 61.976 63.200 -0.018 0.000 0.773 155 S HN 0.637 nan 8.310 nan 0.000 0.504 156 T N -3.487 111.018 114.554 -0.082 0.000 3.069 156 T HA 0.531 4.881 4.350 0.001 0.000 0.252 156 T C 1.434 176.130 174.700 -0.007 0.000 1.053 156 T CA 0.569 62.663 62.100 -0.011 0.000 0.964 156 T CB -0.049 68.881 68.868 0.102 0.000 1.005 156 T HN 1.210 nan 8.240 nan 0.000 0.532 157 G N 0.314 109.072 108.800 -0.071 0.000 2.141 157 G HA2 -0.144 3.816 3.960 0.001 0.000 0.242 157 G HA3 -0.144 3.816 3.960 0.001 0.000 0.242 157 G C 0.801 175.699 174.900 -0.003 0.000 0.982 157 G CA -0.108 44.949 45.100 -0.073 0.000 0.662 157 G HN 1.042 nan 8.290 nan 0.000 0.527 158 G N -0.805 108.028 108.800 0.055 0.000 3.233 158 G HA2 0.454 4.414 3.960 0.001 0.000 0.234 158 G HA3 0.454 4.414 3.960 0.001 0.000 0.234 158 G C 0.324 175.271 174.900 0.077 0.000 1.137 158 G CA 1.012 46.136 45.100 0.039 0.000 0.763 158 G HN 0.599 nan 8.290 nan 0.000 0.549 159 T N 1.145 115.785 114.554 0.142 0.000 2.812 159 T HA 0.406 4.756 4.350 0.001 0.000 0.282 159 T C -0.131 174.675 174.700 0.178 0.000 0.990 159 T CA -0.415 61.785 62.100 0.166 0.000 0.960 159 T CB 2.138 71.146 68.868 0.234 0.000 0.948 159 T HN 0.188 nan 8.240 nan 0.000 0.438 160 Q N 1.681 121.539 119.800 0.098 0.000 2.317 160 Q HA 0.291 4.632 4.340 0.001 0.000 0.229 160 Q C 0.601 176.633 176.000 0.054 0.000 0.984 160 Q CA -0.785 55.067 55.803 0.082 0.000 0.911 160 Q CB 0.798 29.557 28.738 0.035 0.000 1.217 160 Q HN 0.366 nan 8.270 nan 0.000 0.501 161 L N 1.686 122.930 121.223 0.035 0.000 2.156 161 L HA -0.066 4.274 4.340 0.001 0.000 0.208 161 L C -0.889 175.925 176.870 -0.094 0.000 1.095 161 L CA 1.465 56.278 54.840 -0.045 0.000 0.770 161 L CB -1.624 40.406 42.059 -0.048 0.000 0.914 161 L HN 0.560 nan 8.230 nan 0.000 0.439 162 P HA -0.093 nan 4.420 nan 0.000 0.216 162 P C 1.673 178.934 177.300 -0.064 0.000 1.153 162 P CA 1.427 64.488 63.100 -0.065 0.000 0.848 162 P CB -0.011 31.664 31.700 -0.042 0.000 0.787 163 T N -0.113 114.408 114.554 -0.055 0.000 2.777 163 T HA -0.117 4.234 4.350 0.001 0.000 0.266 163 T C 1.693 176.318 174.700 -0.125 0.000 1.040 163 T CA 0.848 62.911 62.100 -0.062 0.000 1.141 163 T CB -0.950 67.900 68.868 -0.030 0.000 0.868 163 T HN -0.023 nan 8.240 nan 0.000 0.444 164 L N 1.645 122.766 121.223 -0.169 0.000 2.013 164 L HA -0.056 4.284 4.340 0.001 0.000 0.212 164 L C 2.619 179.276 176.870 -0.355 0.000 1.073 164 L CA 2.102 56.725 54.840 -0.361 0.000 0.753 164 L CB -1.069 40.733 42.059 -0.429 0.000 0.890 164 L HN 0.234 nan 8.230 nan 0.000 0.432 165 A N -0.443 122.305 122.820 -0.121 0.000 1.883 165 A HA -0.269 4.051 4.320 0.001 0.000 0.217 165 A C 2.561 180.176 177.584 0.052 0.000 1.186 165 A CA 1.911 53.982 52.037 0.056 0.000 0.624 165 A CB -0.754 18.227 19.000 -0.031 0.000 0.822 165 A HN 0.535 nan 8.150 nan 0.000 0.444 166 R N -0.211 120.277 120.500 -0.021 0.000 2.120 166 R HA -0.098 4.243 4.340 0.001 0.000 0.234 166 R C 2.086 178.376 176.300 -0.018 0.000 1.123 166 R CA 1.754 57.849 56.100 -0.008 0.000 0.975 166 R CB -0.282 30.002 30.300 -0.027 0.000 0.866 166 R HN 0.490 nan 8.270 nan 0.000 0.446 167 S N 0.325 115.961 115.700 -0.107 0.000 2.371 167 S HA -0.062 4.409 4.470 0.001 0.000 0.224 167 S C 1.486 176.019 174.600 -0.111 0.000 1.029 167 S CA 0.997 59.102 58.200 -0.158 0.000 0.978 167 S CB -0.251 62.778 63.200 -0.285 0.000 0.833 167 S HN 0.245 nan 8.310 nan 0.000 0.466 168 F N 1.752 121.709 119.950 0.011 0.000 2.126 168 F HA -0.016 4.511 4.527 -0.000 0.000 0.299 168 F C 2.030 177.882 175.800 0.086 0.000 1.096 168 F CA 0.292 58.336 58.000 0.074 0.000 1.255 168 F CB -0.795 38.319 39.000 0.190 0.000 0.997 168 F HN 0.156 nan 8.300 nan 0.000 0.479 169 I N -0.464 120.267 120.570 0.268 0.000 2.226 169 I HA -0.307 3.863 4.170 0.001 0.000 0.245 169 I C 2.297 178.518 176.117 0.173 0.000 1.100 169 I CA 1.289 62.729 61.300 0.234 0.000 1.374 169 I CB -0.399 37.694 38.000 0.155 0.000 1.057 169 I HN 0.071 nan 8.210 nan 0.000 0.413 170 I N -0.178 120.459 120.570 0.112 0.000 2.202 170 I HA -0.319 3.851 4.170 0.001 0.000 0.242 170 I C 2.654 178.840 176.117 0.116 0.000 1.091 170 I CA 1.173 62.524 61.300 0.085 0.000 1.368 170 I CB -0.420 37.606 38.000 0.044 0.000 1.058 170 I HN 0.332 nan 8.210 nan 0.000 0.410 171 C N 0.799 120.178 119.300 0.132 0.000 2.432 171 C HA -0.148 4.312 4.460 0.001 0.000 0.277 171 C C 2.737 177.827 174.990 0.168 0.000 1.249 171 C CA 0.622 59.735 59.018 0.159 0.000 1.725 171 C CB -0.884 26.960 27.740 0.173 0.000 2.028 171 C HN 0.433 nan 8.230 nan 0.000 0.477 172 I N 0.503 121.176 120.570 0.172 0.000 2.286 172 I HA -0.270 3.900 4.170 0.001 0.000 0.248 172 I C 2.684 178.880 176.117 0.132 0.000 1.115 172 I CA 1.603 62.971 61.300 0.113 0.000 1.392 172 I CB -0.535 37.499 38.000 0.056 0.000 1.065 172 I HN 0.490 nan 8.210 nan 0.000 0.418 173 Q N -0.004 119.899 119.800 0.171 0.000 2.096 173 Q HA -0.078 4.263 4.340 0.001 0.000 0.197 173 Q C 2.270 178.352 176.000 0.137 0.000 0.964 173 Q CA 1.228 57.123 55.803 0.153 0.000 0.838 173 Q CB -0.046 28.764 28.738 0.119 0.000 0.906 173 Q HN 0.521 nan 8.270 nan 0.000 0.444 174 M N -0.444 119.245 119.600 0.149 0.000 2.492 174 M HA -0.013 4.467 4.480 0.001 0.000 0.262 174 M C 1.419 177.872 176.300 0.254 0.000 1.090 174 M CA 1.050 56.469 55.300 0.199 0.000 1.110 174 M CB 0.176 32.881 32.600 0.176 0.000 1.407 174 M HN 0.201 nan 8.290 nan 0.000 0.470 175 I N -1.661 119.014 120.570 0.176 0.000 3.578 175 I HA -0.023 4.148 4.170 0.001 0.000 0.238 175 I C 2.267 178.380 176.117 -0.007 0.000 1.080 175 I CA 0.299 61.663 61.300 0.107 0.000 1.538 175 I CB -0.309 37.803 38.000 0.188 0.000 1.477 175 I HN -0.014 nan 8.210 nan 0.000 0.464 176 S N 0.855 116.554 115.700 -0.001 0.000 2.356 176 S HA -0.140 4.330 4.470 0.001 0.000 0.223 176 S C 1.822 176.357 174.600 -0.109 0.000 1.032 176 S CA 1.314 59.465 58.200 -0.081 0.000 1.005 176 S CB -0.290 62.849 63.200 -0.101 0.000 0.867 176 S HN 0.352 nan 8.310 nan 0.000 0.449 177 E N 1.611 121.805 120.200 -0.010 0.000 2.106 177 E HA -0.003 4.348 4.350 0.001 0.000 0.192 177 E C 2.296 178.974 176.600 0.130 0.000 0.984 177 E CA 0.989 57.434 56.400 0.074 0.000 0.806 177 E CB -0.439 29.360 29.700 0.163 0.000 0.750 177 E HN 0.511 nan 8.360 nan 0.000 0.458 178 A N 1.571 124.446 122.820 0.090 0.000 1.930 178 A HA 0.016 4.336 4.320 0.001 0.000 0.217 178 A C 2.423 179.992 177.584 -0.025 0.000 1.175 178 A CA 1.611 53.701 52.037 0.088 0.000 0.627 178 A CB -0.414 18.668 19.000 0.137 0.000 0.815 178 A HN 0.253 nan 8.150 nan 0.000 0.443 179 A N 0.124 122.875 122.820 -0.115 0.000 1.902 179 A HA -0.164 4.157 4.320 0.001 0.000 0.217 179 A C 2.241 179.727 177.584 -0.163 0.000 1.181 179 A CA 1.526 53.460 52.037 -0.172 0.000 0.623 179 A CB -0.439 18.442 19.000 -0.198 0.000 0.818 179 A HN 0.553 nan 8.150 nan 0.000 0.443 180 R N -2.083 118.268 120.500 -0.249 0.000 2.092 180 R HA 0.007 4.347 4.340 0.001 0.000 0.231 180 R C -0.572 175.444 176.300 -0.474 0.000 1.119 180 R CA 0.769 56.579 56.100 -0.483 0.000 0.970 180 R CB -0.132 29.549 30.300 -1.032 0.000 0.864 180 R HN 0.471 nan 8.270 nan 0.000 0.440 181 F N 0.364 120.309 119.950 -0.009 0.000 2.445 181 F HA 0.217 4.744 4.527 0.001 0.000 0.348 181 F C 0.769 176.626 175.800 0.096 0.000 1.125 181 F CA -0.893 57.160 58.000 0.089 0.000 0.983 181 F CB 1.951 41.030 39.000 0.131 0.000 1.198 181 F HN -0.269 nan 8.300 nan 0.000 0.436 182 Q N 1.447 121.395 119.800 0.246 0.000 2.197 182 Q HA -0.255 4.086 4.340 0.001 0.000 0.207 182 Q C 1.745 177.880 176.000 0.225 0.000 0.984 182 Q CA 1.855 57.767 55.803 0.182 0.000 0.869 182 Q CB -0.366 28.460 28.738 0.146 0.000 0.906 182 Q HN 0.815 nan 8.270 nan 0.000 0.426 183 Y N 0.424 120.838 120.300 0.189 0.000 2.181 183 Y HA -0.182 4.369 4.550 0.001 0.000 0.288 183 Y C 1.687 177.652 175.900 0.108 0.000 1.146 183 Y CA 1.418 59.597 58.100 0.132 0.000 1.164 183 Y CB 0.022 38.554 38.460 0.119 0.000 0.982 183 Y HN 0.051 nan 8.280 nan 0.000 0.515 184 I N 0.153 120.882 120.570 0.265 0.000 2.315 184 I HA -0.255 3.915 4.170 0.001 0.000 0.248 184 I C 2.484 178.659 176.117 0.097 0.000 1.117 184 I CA 1.674 63.057 61.300 0.137 0.000 1.404 184 I CB -0.524 37.594 38.000 0.196 0.000 1.071 184 I HN 0.333 nan 8.210 nan 0.000 0.419 185 E N 1.470 121.754 120.200 0.141 0.000 2.097 185 E HA -0.234 4.117 4.350 0.001 0.000 0.196 185 E C 2.264 178.944 176.600 0.133 0.000 1.000 185 E CA 1.631 58.131 56.400 0.166 0.000 0.804 185 E CB -0.245 29.508 29.700 0.088 0.000 0.740 185 E HN 0.509 nan 8.360 nan 0.000 0.454 186 G N 0.935 109.752 108.800 0.028 0.000 2.446 186 G HA2 -0.280 3.681 3.960 0.001 0.000 0.217 186 G HA3 -0.280 3.681 3.960 0.001 0.000 0.217 186 G C 1.412 176.259 174.900 -0.089 0.000 1.168 186 G CA 0.783 45.860 45.100 -0.039 0.000 0.771 186 G HN 0.279 nan 8.290 nan 0.000 0.551 187 E N -0.177 119.920 120.200 -0.173 0.000 2.153 187 E HA -0.098 4.252 4.350 0.001 0.000 0.194 187 E C 2.593 179.153 176.600 -0.067 0.000 0.988 187 E CA 0.813 57.128 56.400 -0.141 0.000 0.811 187 E CB -0.153 29.453 29.700 -0.157 0.000 0.746 187 E HN 0.335 nan 8.360 nan 0.000 0.466 188 M N -0.027 119.549 119.600 -0.039 0.000 2.236 188 M HA -0.033 4.448 4.480 0.001 0.000 0.266 188 M C 2.105 178.295 176.300 -0.184 0.000 1.070 188 M CA 1.105 56.333 55.300 -0.120 0.000 1.137 188 M CB -0.833 31.683 32.600 -0.138 0.000 1.378 188 M HN -0.009 nan 8.290 nan 0.000 0.426 189 R N -0.368 120.105 120.500 -0.044 0.000 2.091 189 R HA -0.125 4.215 4.340 0.001 0.000 0.238 189 R C 2.204 178.463 176.300 -0.068 0.000 1.136 189 R CA 2.011 58.100 56.100 -0.018 0.000 0.959 189 R CB -0.728 29.619 30.300 0.078 0.000 0.856 189 R HN 0.358 nan 8.270 nan 0.000 0.437 190 T N 0.381 114.914 114.554 -0.035 0.000 2.746 190 T HA -0.141 4.210 4.350 0.001 0.000 0.267 190 T C 1.738 176.459 174.700 0.035 0.000 1.039 190 T CA 1.333 63.445 62.100 0.020 0.000 1.142 190 T CB -0.141 68.773 68.868 0.078 0.000 0.866 190 T HN 0.286 nan 8.240 nan 0.000 0.444 191 R N 0.309 120.802 120.500 -0.011 0.000 2.091 191 R HA 0.014 4.355 4.340 0.001 0.000 0.238 191 R C 2.421 178.691 176.300 -0.050 0.000 1.136 191 R CA 1.305 57.398 56.100 -0.012 0.000 0.959 191 R CB -0.475 29.796 30.300 -0.049 0.000 0.856 191 R HN 0.401 nan 8.270 nan 0.000 0.437 192 I N 0.012 120.513 120.570 -0.115 0.000 2.202 192 I HA -0.264 3.906 4.170 0.001 0.000 0.242 192 I C 2.718 178.747 176.117 -0.146 0.000 1.091 192 I CA 1.097 62.325 61.300 -0.120 0.000 1.368 192 I CB -0.270 37.645 38.000 -0.141 0.000 1.058 192 I HN 0.143 nan 8.210 nan 0.000 0.410 193 R N 0.575 120.929 120.500 -0.243 0.000 2.103 193 R HA -0.215 4.126 4.340 0.001 0.000 0.242 193 R C 1.437 177.382 176.300 -0.592 0.000 1.142 193 R CA 1.934 57.746 56.100 -0.479 0.000 0.960 193 R CB -0.125 29.721 30.300 -0.757 0.000 0.858 193 R HN 0.330 nan 8.270 nan 0.000 0.439 194 Y N -0.108 120.179 120.300 -0.021 0.000 2.555 194 Y HA 0.220 4.771 4.550 0.000 0.000 0.259 194 Y C 0.131 176.016 175.900 -0.025 0.000 1.179 194 Y CA -0.508 57.580 58.100 -0.021 0.000 1.230 194 Y CB -0.144 38.303 38.460 -0.021 0.000 1.146 194 Y HN 0.140 nan 8.280 nan 0.000 0.526 195 N N 1.947 120.662 118.700 0.025 0.000 2.686 195 N HA -0.228 4.513 4.740 0.001 0.000 0.261 195 N C -1.023 174.504 175.510 0.027 0.000 1.001 195 N CA 0.339 53.393 53.050 0.007 0.000 0.764 195 N CB -0.406 38.079 38.487 -0.004 0.000 0.898 195 N HN 0.104 nan 8.380 nan 0.000 0.544 196 R N 0.702 121.224 120.500 0.037 0.000 2.803 196 R HA 0.570 4.911 4.340 0.001 0.000 0.276 196 R C 0.363 176.666 176.300 0.005 0.000 0.978 196 R CA -0.702 55.416 56.100 0.030 0.000 0.939 196 R CB 1.327 31.660 30.300 0.055 0.000 1.179 196 R HN 0.538 nan 8.270 nan 0.000 0.472 197 R N -0.964 119.536 120.500 -0.001 0.000 2.670 197 R HA 0.760 5.100 4.340 0.001 0.000 0.289 197 R C -0.898 175.398 176.300 -0.007 0.000 0.965 197 R CA -0.713 55.382 56.100 -0.009 0.000 0.899 197 R CB 1.829 32.122 30.300 -0.011 0.000 1.173 197 R HN 0.742 nan 8.270 nan 0.000 0.456 198 S N 0.758 116.452 115.700 -0.010 0.000 2.552 198 S HA 0.642 5.112 4.470 0.001 0.000 0.272 198 S C -0.661 173.931 174.600 -0.013 0.000 1.150 198 S CA -0.840 57.353 58.200 -0.011 0.000 0.849 198 S CB 1.261 64.456 63.200 -0.008 0.000 1.113 198 S HN 0.958 nan 8.310 nan 0.000 0.458 199 A N 2.155 124.966 122.820 -0.015 0.000 2.406 199 A HA 0.661 4.982 4.320 0.001 0.000 0.243 199 A C -2.219 175.354 177.584 -0.018 0.000 1.082 199 A CA -1.125 50.900 52.037 -0.020 0.000 0.786 199 A CB -0.803 18.184 19.000 -0.023 0.000 1.029 199 A HN 0.719 nan 8.150 nan 0.000 0.495 200 P HA 0.181 nan 4.420 nan 0.000 0.271 200 P C -0.903 176.391 177.300 -0.010 0.000 1.216 200 P CA -0.150 62.940 63.100 -0.016 0.000 0.771 200 P CB 0.596 32.278 31.700 -0.031 0.000 0.864 201 D N 3.421 123.828 120.400 0.011 0.000 2.398 201 D HA 0.140 4.780 4.640 0.001 0.000 0.247 201 D C -1.845 174.466 176.300 0.017 0.000 1.227 201 D CA -1.818 52.193 54.000 0.018 0.000 0.980 201 D CB -0.736 40.087 40.800 0.039 0.000 1.106 201 D HN 0.100 nan 8.370 nan 0.000 0.493 202 P HA -0.163 nan 4.420 nan 0.000 0.219 202 P C 1.338 178.640 177.300 0.005 0.000 1.146 202 P CA 1.756 64.858 63.100 0.003 0.000 0.808 202 P CB -0.109 31.596 31.700 0.008 0.000 0.779 203 S N -1.466 114.258 115.700 0.041 0.000 2.383 203 S HA -0.109 4.361 4.470 0.001 0.000 0.227 203 S C 1.952 176.548 174.600 -0.006 0.000 1.026 203 S CA 1.327 59.543 58.200 0.026 0.000 0.981 203 S CB -1.624 61.630 63.200 0.090 0.000 0.818 203 S HN -0.031 nan 8.310 nan 0.000 0.472 204 V N 2.328 122.283 119.914 0.069 0.000 2.307 204 V HA -0.088 4.032 4.120 0.001 0.000 0.245 204 V C 2.608 178.663 176.094 -0.067 0.000 1.045 204 V CA 1.400 63.718 62.300 0.031 0.000 1.024 204 V CB -0.700 31.156 31.823 0.055 0.000 0.651 204 V HN 0.447 nan 8.190 nan 0.000 0.449 205 I N 1.403 121.938 120.570 -0.059 0.000 2.163 205 I HA -0.228 3.942 4.170 0.001 0.000 0.243 205 I C 2.840 178.913 176.117 -0.074 0.000 1.085 205 I CA 2.522 63.772 61.300 -0.084 0.000 1.347 205 I CB -1.698 36.255 38.000 -0.078 0.000 1.044 205 I HN 0.570 nan 8.210 nan 0.000 0.408 206 T N -0.679 113.830 114.554 -0.075 0.000 2.867 206 T HA -0.081 4.270 4.350 0.001 0.000 0.268 206 T C 2.093 176.733 174.700 -0.100 0.000 1.057 206 T CA 0.772 62.827 62.100 -0.074 0.000 1.136 206 T CB -0.638 68.181 68.868 -0.081 0.000 0.874 206 T HN 0.228 nan 8.240 nan 0.000 0.466 207 L N 0.694 121.798 121.223 -0.198 0.000 1.994 207 L HA -0.092 4.248 4.340 0.001 0.000 0.208 207 L C 3.085 179.795 176.870 -0.267 0.000 1.071 207 L CA 1.991 56.605 54.840 -0.375 0.000 0.745 207 L CB -0.580 41.007 42.059 -0.786 0.000 0.892 207 L HN 0.377 nan 8.230 nan 0.000 0.431 208 E N 0.056 120.146 120.200 -0.184 0.000 2.070 208 E HA -0.243 4.107 4.350 0.001 0.000 0.197 208 E C 1.714 178.452 176.600 0.230 0.000 1.004 208 E CA 1.464 57.924 56.400 0.101 0.000 0.805 208 E CB -0.192 29.576 29.700 0.114 0.000 0.744 208 E HN 0.468 nan 8.360 nan 0.000 0.451 209 N N -0.136 118.645 118.700 0.134 0.000 2.512 209 N HA -0.020 4.721 4.740 0.001 0.000 0.183 209 N C 0.776 176.381 175.510 0.157 0.000 1.073 209 N CA 0.566 53.706 53.050 0.151 0.000 0.911 209 N CB 0.372 38.903 38.487 0.073 0.000 0.964 209 N HN -0.053 nan 8.380 nan 0.000 0.447 210 S N -1.022 114.786 115.700 0.180 0.000 2.578 210 S HA 0.066 4.537 4.470 0.001 0.000 0.231 210 S C 1.035 175.811 174.600 0.293 0.000 0.994 210 S CA -0.762 57.536 58.200 0.164 0.000 0.956 210 S CB 0.335 63.580 63.200 0.076 0.000 0.870 210 S HN 0.428 nan 8.310 nan 0.000 0.494 211 W N 3.221 124.671 121.300 0.249 0.000 2.333 211 W HA -0.095 4.564 4.660 -0.001 0.000 0.316 211 W C 2.111 178.690 176.519 0.100 0.000 1.215 211 W CA 1.792 59.301 57.345 0.274 0.000 1.278 211 W CB -0.961 28.669 29.460 0.282 0.000 1.154 211 W HN 0.294 nan 8.180 nan 0.000 0.486 212 G N 0.566 109.386 108.800 0.034 0.000 2.418 212 G HA2 -0.306 3.654 3.960 0.001 0.000 0.217 212 G HA3 -0.306 3.654 3.960 0.001 0.000 0.217 212 G C 1.587 176.379 174.900 -0.179 0.000 1.158 212 G CA 1.427 46.409 45.100 -0.197 0.000 0.771 212 G HN 0.447 nan 8.290 nan 0.000 0.545 213 R N 0.076 120.526 120.500 -0.084 0.000 2.115 213 R HA 0.222 4.562 4.340 0.001 0.000 0.226 213 R C 2.362 178.561 176.300 -0.168 0.000 1.100 213 R CA 0.822 56.850 56.100 -0.120 0.000 0.980 213 R CB -0.663 29.589 30.300 -0.080 0.000 0.875 213 R HN 0.350 nan 8.270 nan 0.000 0.445 214 L N 1.301 122.467 121.223 -0.095 0.000 2.017 214 L HA -0.132 4.208 4.340 0.001 0.000 0.208 214 L C 2.568 179.335 176.870 -0.173 0.000 1.073 214 L CA 1.541 56.331 54.840 -0.083 0.000 0.745 214 L CB -0.445 41.677 42.059 0.106 0.000 0.894 214 L HN 0.238 nan 8.230 nan 0.000 0.432 215 S N -0.708 114.839 115.700 -0.254 0.000 2.359 215 S HA -0.205 4.265 4.470 0.001 0.000 0.224 215 S C 1.996 176.433 174.600 -0.273 0.000 1.035 215 S CA 2.009 60.017 58.200 -0.319 0.000 1.018 215 S CB -0.407 62.468 63.200 -0.542 0.000 0.876 215 S HN 0.480 nan 8.310 nan 0.000 0.448 216 T N 2.293 116.682 114.554 -0.274 0.000 2.777 216 T HA -0.009 4.342 4.350 0.001 0.000 0.266 216 T C 2.143 176.670 174.700 -0.289 0.000 1.040 216 T CA 1.176 63.126 62.100 -0.251 0.000 1.141 216 T CB -0.532 68.208 68.868 -0.214 0.000 0.868 216 T HN 0.458 nan 8.240 nan 0.000 0.444 217 A N 1.047 123.624 122.820 -0.405 0.000 1.933 217 A HA -0.013 4.307 4.320 0.001 0.000 0.218 217 A C 2.286 179.520 177.584 -0.583 0.000 1.175 217 A CA 1.196 52.822 52.037 -0.684 0.000 0.628 217 A CB -0.769 17.491 19.000 -1.234 0.000 0.814 217 A HN 0.518 nan 8.150 nan 0.000 0.444 218 I N -0.809 119.562 120.570 -0.331 0.000 2.252 218 I HA -0.271 3.899 4.170 0.001 0.000 0.245 218 I C 2.692 178.799 176.117 -0.017 0.000 1.102 218 I CA 1.389 62.664 61.300 -0.041 0.000 1.385 218 I CB -0.307 37.723 38.000 0.050 0.000 1.064 218 I HN 0.399 nan 8.210 nan 0.000 0.414 219 Q N 0.220 119.972 119.800 -0.080 0.000 2.230 219 Q HA -0.123 4.218 4.340 0.001 0.000 0.202 219 Q C 1.391 177.354 176.000 -0.061 0.000 0.963 219 Q CA 0.839 56.603 55.803 -0.064 0.000 0.866 219 Q CB 0.144 28.782 28.738 -0.166 0.000 0.931 219 Q HN 0.437 nan 8.270 nan 0.000 0.452 220 E N 0.611 120.752 120.200 -0.098 0.000 2.474 220 E HA 0.031 4.381 4.350 0.001 0.000 0.195 220 E C 0.349 176.932 176.600 -0.028 0.000 1.039 220 E CA 0.055 56.411 56.400 -0.073 0.000 0.881 220 E CB 0.437 30.072 29.700 -0.108 0.000 0.970 220 E HN 0.212 nan 8.360 nan 0.000 0.486 221 S N 1.479 117.180 115.700 0.002 0.000 2.576 221 S HA 0.057 4.527 4.470 0.001 0.000 0.272 221 S C 0.428 175.074 174.600 0.077 0.000 1.352 221 S CA -0.587 57.656 58.200 0.072 0.000 1.021 221 S CB 0.864 64.134 63.200 0.117 0.000 0.887 221 S HN -0.041 nan 8.310 nan 0.000 0.542 222 N N 1.605 120.353 118.700 0.079 0.000 2.521 222 N HA 0.146 4.886 4.740 0.001 0.000 0.236 222 N C -0.383 175.170 175.510 0.072 0.000 1.067 222 N CA 0.048 53.139 53.050 0.068 0.000 0.939 222 N CB -0.452 38.066 38.487 0.053 0.000 1.201 222 N HN 0.749 nan 8.380 nan 0.000 0.511 223 Q N 1.513 121.382 119.800 0.116 0.000 2.494 223 Q HA -0.236 4.105 4.340 0.001 0.000 0.266 223 Q C 0.754 176.811 176.000 0.095 0.000 1.053 223 Q CA 0.900 56.794 55.803 0.151 0.000 1.029 223 Q CB -1.665 27.124 28.738 0.085 0.000 1.423 223 Q HN 0.928 nan 8.270 nan 0.000 0.516 224 G N -1.970 106.778 108.800 -0.087 0.000 2.234 224 G HA2 -0.226 3.735 3.960 0.001 0.000 0.235 224 G HA3 -0.226 3.735 3.960 0.001 0.000 0.235 224 G C 0.193 175.016 174.900 -0.128 0.000 0.997 224 G CA -0.075 44.827 45.100 -0.331 0.000 0.623 224 G HN 1.097 nan 8.290 nan 0.000 0.514 225 A N 0.954 123.762 122.820 -0.021 0.000 2.328 225 A HA 0.696 5.017 4.320 0.001 0.000 0.284 225 A C -0.056 177.654 177.584 0.209 0.000 1.160 225 A CA -0.346 51.699 52.037 0.013 0.000 0.818 225 A CB 0.193 19.205 19.000 0.021 0.000 1.087 225 A HN 0.497 nan 8.150 nan 0.000 0.504 226 F N 1.480 121.431 119.950 0.003 0.000 2.412 226 F HA 0.421 4.949 4.527 0.000 0.000 0.348 226 F C 1.434 177.244 175.800 0.017 0.000 1.102 226 F CA -0.656 57.340 58.000 -0.007 0.000 1.196 226 F CB 0.972 39.961 39.000 -0.018 0.000 1.144 226 F HN 0.699 nan 8.300 nan 0.000 0.541 227 A N 2.043 124.969 122.820 0.176 0.000 1.968 227 A HA 0.036 4.356 4.320 0.001 0.000 0.217 227 A C 0.774 178.422 177.584 0.107 0.000 1.169 227 A CA 0.876 52.977 52.037 0.107 0.000 0.638 227 A CB -0.255 18.773 19.000 0.047 0.000 0.812 227 A HN 0.498 nan 8.150 nan 0.000 0.446 228 S N 1.060 116.817 115.700 0.095 0.000 2.605 228 S HA 0.521 4.991 4.470 0.001 0.000 0.308 228 S C -2.822 171.829 174.600 0.085 0.000 1.113 228 S CA -1.122 57.114 58.200 0.061 0.000 1.049 228 S CB 1.916 65.112 63.200 -0.007 0.000 1.001 228 S HN 0.284 nan 8.310 nan 0.000 0.480 229 P HA 0.273 nan 4.420 nan 0.000 0.269 229 P C -0.930 176.316 177.300 -0.090 0.000 1.215 229 P CA -0.232 62.798 63.100 -0.116 0.000 0.780 229 P CB 0.602 32.014 31.700 -0.479 0.000 0.898 230 I N 1.715 122.241 120.570 -0.073 0.000 2.404 230 I HA 0.168 4.338 4.170 0.001 0.000 0.293 230 I C 0.292 176.280 176.117 -0.214 0.000 0.992 230 I CA -0.841 60.396 61.300 -0.106 0.000 1.149 230 I CB 1.653 39.626 38.000 -0.044 0.000 1.315 230 I HN 0.169 nan 8.210 nan 0.000 0.446 231 Q N 6.000 125.675 119.800 -0.210 0.000 2.294 231 Q HA 0.554 4.894 4.340 0.001 0.000 0.257 231 Q C -0.832 174.975 176.000 -0.322 0.000 0.955 231 Q CA 0.237 55.876 55.803 -0.273 0.000 0.936 231 Q CB 1.092 29.724 28.738 -0.175 0.000 1.188 231 Q HN 0.485 nan 8.270 nan 0.000 0.420 232 L N 1.040 121.921 121.223 -0.570 0.000 2.260 232 L HA 0.563 4.904 4.340 0.001 0.000 0.265 232 L C -0.062 176.561 176.870 -0.413 0.000 1.015 232 L CA -1.121 53.413 54.840 -0.510 0.000 0.826 232 L CB 1.567 43.248 42.059 -0.631 0.000 1.373 232 L HN 0.428 nan 8.230 nan 0.000 0.450 233 Q N 0.047 119.756 119.800 -0.152 0.000 2.365 233 Q HA 0.477 4.817 4.340 0.001 0.000 0.269 233 Q C -1.129 174.994 176.000 0.205 0.000 1.061 233 Q CA -0.824 55.003 55.803 0.039 0.000 0.816 233 Q CB 2.987 31.727 28.738 0.003 0.000 1.325 233 Q HN 0.428 nan 8.270 nan 0.000 0.446 234 R N 0.581 121.230 120.500 0.247 0.000 2.652 234 R HA 0.259 4.600 4.340 0.001 0.000 0.271 234 R C 1.029 177.387 176.300 0.097 0.000 1.129 234 R CA -0.322 55.872 56.100 0.157 0.000 1.200 234 R CB 0.568 30.921 30.300 0.088 0.000 1.146 234 R HN 0.506 nan 8.270 nan 0.000 0.581 235 R N 1.001 121.553 120.500 0.086 0.000 2.189 235 R HA -0.104 4.237 4.340 0.001 0.000 0.223 235 R C 1.366 177.696 176.300 0.051 0.000 1.092 235 R CA 1.332 57.481 56.100 0.082 0.000 0.989 235 R CB -0.164 30.191 30.300 0.092 0.000 0.876 235 R HN 0.593 nan 8.270 nan 0.000 0.457 236 N N -0.508 118.217 118.700 0.043 0.000 2.322 236 N HA 0.002 4.742 4.740 0.001 0.000 0.194 236 N C 0.952 176.480 175.510 0.030 0.000 1.126 236 N CA 1.018 54.086 53.050 0.029 0.000 0.845 236 N CB 0.926 39.426 38.487 0.022 0.000 0.976 236 N HN 0.245 nan 8.380 nan 0.000 0.475 237 G N 0.089 108.912 108.800 0.039 0.000 2.213 237 G HA2 -0.308 3.653 3.960 0.001 0.000 0.236 237 G HA3 -0.308 3.653 3.960 0.001 0.000 0.236 237 G C 0.099 175.022 174.900 0.038 0.000 0.991 237 G CA 0.362 45.480 45.100 0.030 0.000 0.629 237 G HN 0.815 nan 8.290 nan 0.000 0.517 238 S N 0.095 115.828 115.700 0.054 0.000 2.585 238 S HA 0.626 5.097 4.470 0.001 0.000 0.273 238 S C 0.168 174.830 174.600 0.104 0.000 1.339 238 S CA 0.074 58.313 58.200 0.065 0.000 1.028 238 S CB 1.793 65.031 63.200 0.063 0.000 0.906 238 S HN 0.508 nan 8.310 nan 0.000 0.528 239 K N 0.870 121.323 120.400 0.087 0.000 2.098 239 K HA 0.639 4.959 4.320 0.001 0.000 0.258 239 K C -0.738 175.970 176.600 0.180 0.000 0.973 239 K CA -0.559 55.768 56.287 0.068 0.000 0.898 239 K CB 0.870 33.367 32.500 -0.004 0.000 1.057 239 K HN 0.700 nan 8.250 nan 0.000 0.447 240 F N -2.265 117.668 119.950 -0.027 0.000 2.641 240 F HA 0.479 5.007 4.527 0.002 0.000 0.308 240 F C -1.105 174.661 175.800 -0.058 0.000 1.105 240 F CA -0.997 56.990 58.000 -0.022 0.000 0.964 240 F CB 1.228 40.222 39.000 -0.010 0.000 1.294 240 F HN 0.241 nan 8.300 nan 0.000 0.442 241 S N 1.705 117.352 115.700 -0.090 0.000 2.508 241 S HA 0.702 5.172 4.470 0.001 0.000 0.284 241 S C -0.683 173.728 174.600 -0.314 0.000 1.192 241 S CA -0.776 57.215 58.200 -0.349 0.000 1.070 241 S CB 1.689 64.606 63.200 -0.470 0.000 1.004 241 S HN 0.587 nan 8.310 nan 0.000 0.493 242 V N 3.366 123.054 119.914 -0.378 0.000 2.394 242 V HA 0.274 4.394 4.120 0.001 0.000 0.282 242 V C -0.676 175.183 176.094 -0.392 0.000 1.031 242 V CA -0.327 61.846 62.300 -0.213 0.000 0.881 242 V CB 0.626 32.416 31.823 -0.056 0.000 0.982 242 V HN 0.998 nan 8.190 nan 0.000 0.451 243 Y N 1.197 121.355 120.300 -0.237 0.000 2.481 243 Y HA 0.415 4.966 4.550 0.002 0.000 0.247 243 Y C 0.715 176.184 175.900 -0.719 0.000 1.151 243 Y CA -0.302 57.621 58.100 -0.296 0.000 1.238 243 Y CB 0.911 39.291 38.460 -0.133 0.000 1.179 243 Y HN 0.602 nan 8.280 nan 0.000 0.524 244 D N -1.153 118.697 120.400 -0.916 0.000 2.706 244 D HA 0.042 4.682 4.640 0.001 0.000 0.225 244 D C 0.197 176.073 176.300 -0.707 0.000 1.241 244 D CA -0.146 53.378 54.000 -0.794 0.000 0.784 244 D CB 2.723 43.348 40.800 -0.291 0.000 1.521 244 D HN -0.098 nan 8.370 nan 0.000 0.461 245 V N 3.097 122.748 119.914 -0.439 0.000 2.594 245 V HA -0.211 3.909 4.120 0.001 0.000 0.253 245 V C 2.202 178.261 176.094 -0.059 0.000 1.069 245 V CA 3.085 65.307 62.300 -0.129 0.000 1.082 245 V CB -0.408 31.353 31.823 -0.103 0.000 0.680 245 V HN 0.658 nan 8.190 nan 0.000 0.469 246 S N 1.604 117.257 115.700 -0.079 0.000 2.374 246 S HA -0.255 4.215 4.470 0.001 0.000 0.227 246 S C 1.877 176.483 174.600 0.010 0.000 1.037 246 S CA 2.003 60.194 58.200 -0.016 0.000 1.024 246 S CB -0.978 62.208 63.200 -0.023 0.000 0.861 246 S HN 0.858 nan 8.310 nan 0.000 0.456 247 I N -1.408 119.162 120.570 -0.000 0.000 3.291 247 I HA 0.222 4.393 4.170 0.001 0.000 0.279 247 I C 1.720 177.883 176.117 0.076 0.000 1.294 247 I CA 0.629 61.953 61.300 0.040 0.000 1.428 247 I CB -0.390 37.641 38.000 0.052 0.000 1.070 247 I HN 0.184 nan 8.210 nan 0.000 0.478 248 L N 0.471 121.743 121.223 0.081 0.000 2.477 248 L HA 0.169 4.510 4.340 0.001 0.000 0.220 248 L C 2.359 179.310 176.870 0.136 0.000 1.106 248 L CA 0.344 55.265 54.840 0.134 0.000 0.851 248 L CB -0.196 41.963 42.059 0.167 0.000 0.994 248 L HN 0.203 nan 8.230 nan 0.000 0.462 249 I N 1.085 121.718 120.570 0.104 0.000 2.194 249 I HA -0.209 3.962 4.170 0.001 0.000 0.246 249 I C -0.406 175.776 176.117 0.108 0.000 1.093 249 I CA 1.430 62.790 61.300 0.101 0.000 1.355 249 I CB -1.121 36.928 38.000 0.082 0.000 1.046 249 I HN 0.271 nan 8.210 nan 0.000 0.413 250 P HA 0.047 nan 4.420 nan 0.000 0.245 250 P C 1.465 178.871 177.300 0.177 0.000 1.206 250 P CA 1.105 64.279 63.100 0.125 0.000 0.781 250 P CB 0.126 31.892 31.700 0.111 0.000 0.994 251 I N -1.374 119.318 120.570 0.204 0.000 3.039 251 I HA 0.117 4.287 4.170 0.001 0.000 0.270 251 I C 1.051 177.395 176.117 0.379 0.000 1.150 251 I CA 0.366 61.840 61.300 0.291 0.000 1.448 251 I CB 0.231 38.374 38.000 0.237 0.000 1.197 251 I HN -0.245 nan 8.210 nan 0.000 0.450 252 I N 0.921 121.663 120.570 0.286 0.000 2.354 252 I HA 0.295 4.465 4.170 0.001 0.000 0.292 252 I C 0.814 176.984 176.117 0.087 0.000 0.989 252 I CA -0.233 61.177 61.300 0.183 0.000 1.188 252 I CB 1.904 39.997 38.000 0.155 0.000 1.342 252 I HN 0.005 nan 8.210 nan 0.000 0.457 253 A N 7.156 129.984 122.820 0.013 0.000 2.063 253 A HA 0.485 4.806 4.320 0.001 0.000 0.211 253 A C 0.529 178.123 177.584 0.018 0.000 1.177 253 A CA 0.610 52.658 52.037 0.019 0.000 0.759 253 A CB 0.393 19.392 19.000 -0.002 0.000 0.857 253 A HN 0.598 nan 8.150 nan 0.000 0.468 254 L N -0.393 120.845 121.223 0.024 0.000 2.472 254 L HA 0.547 4.887 4.340 0.001 0.000 0.260 254 L C -0.972 176.055 176.870 0.263 0.000 0.963 254 L CA -0.320 54.586 54.840 0.108 0.000 0.829 254 L CB 2.173 44.292 42.059 0.100 0.000 1.348 254 L HN 0.179 nan 8.230 nan 0.000 0.408 255 M N 2.142 121.836 119.600 0.156 0.000 2.598 255 M HA 0.488 4.968 4.480 0.001 0.000 0.317 255 M C -0.589 175.640 176.300 -0.118 0.000 1.179 255 M CA -0.901 54.367 55.300 -0.054 0.000 0.936 255 M CB 2.921 35.441 32.600 -0.134 0.000 1.713 255 M HN 0.341 nan 8.290 nan 0.000 0.460 256 V N 2.258 121.798 119.914 -0.624 0.000 2.732 256 V HA 0.176 4.297 4.120 0.001 0.000 0.297 256 V C -1.104 174.862 176.094 -0.213 0.000 1.060 256 V CA -0.247 61.815 62.300 -0.398 0.000 1.038 256 V CB 1.006 32.419 31.823 -0.684 0.000 1.003 256 V HN 0.691 nan 8.190 nan 0.000 0.481 257 Y N 6.999 127.200 120.300 -0.165 0.000 2.569 257 Y HA 0.279 4.829 4.550 0.000 0.000 0.332 257 Y C 1.197 177.012 175.900 -0.142 0.000 1.120 257 Y CA 0.276 58.300 58.100 -0.127 0.000 1.416 257 Y CB 0.418 38.828 38.460 -0.083 0.000 1.210 257 Y HN 0.665 nan 8.280 nan 0.000 0.528 258 R N 3.337 123.599 120.500 -0.398 0.000 2.276 258 R HA 0.266 4.606 4.340 0.001 0.000 0.195 258 R C -0.600 175.500 176.300 -0.334 0.000 0.908 258 R CA 0.474 56.413 56.100 -0.268 0.000 1.083 258 R CB -0.100 30.048 30.300 -0.254 0.000 1.182 258 R HN 0.576 nan 8.270 nan 0.000 0.608 259 C N 0.415 119.363 119.300 -0.586 0.000 2.994 259 C HA 0.778 5.239 4.460 0.001 0.000 0.304 259 C C 0.269 174.876 174.990 -0.638 0.000 1.273 259 C CA -1.688 57.069 59.018 -0.435 0.000 1.537 259 C CB 1.562 29.158 27.740 -0.240 0.000 2.001 259 C HN 0.463 nan 8.230 nan 0.000 0.471 260 A N 3.120 125.812 122.820 -0.212 0.000 2.483 260 A HA 0.557 4.877 4.320 0.001 0.000 0.238 260 A C -2.195 175.329 177.584 -0.100 0.000 1.070 260 A CA -0.400 51.620 52.037 -0.028 0.000 0.770 260 A CB -0.409 18.644 19.000 0.088 0.000 1.008 260 A HN 0.721 nan 8.150 nan 0.000 0.497 261 P HA 0.254 nan 4.420 nan 0.000 0.275 261 P C -2.523 174.759 177.300 -0.029 0.000 1.227 261 P CA -0.975 62.093 63.100 -0.052 0.000 0.781 261 P CB 0.004 31.685 31.700 -0.031 0.000 0.906 262 P HA 0.299 nan 4.420 nan 0.000 0.274 262 P C -1.949 175.343 177.300 -0.015 0.000 1.231 262 P CA -0.906 62.184 63.100 -0.018 0.000 0.790 262 P CB -1.111 30.582 31.700 -0.012 0.000 0.951 263 P HA 0.000 nan 4.420 nan 0.000 0.216 263 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 263 P CB 0.000 31.697 31.700 -0.006 0.000 0.726