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 2x4g_1_A DATA FIRST_RESID 11 DATA SEQUENCE AHVKYAVLGA TGLLGHHAAR AIRAAGHDLV LIHRPSSQIQ RLAYLEPECR DATA SEQUENCE VAEMLDHAGL ERALRGLDGV IFSXXXXXXX XXXXXEEVAS ALGQTNPFYA DATA SEQUENCE ACLQARVPRI LYVGSAYAMP RHPQGLPGHE GLFYDSLPSG KSSYVLCKWA DATA SEQUENCE LDEQAREQAR NGLPVVIGIP GMVLGELDIG PTTGRVITAI GNGEMTHYVA DATA SEQUENCE GQRNVIDAAE AGRGLLMALE RGRIGERYLL TGHNLEMADL TRRIAELLGQ DATA SEQUENCE PAPQPMSMAM ARALATLGRL XXXXXXXXXX XXXXXXEVMA GGQFLDGRKA DATA SEQUENCE REELGFFSTT ALDDTLLRAI DWFRDNGYFN 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.666 177.584 0.136 0.000 1.274 11 A CA 0.000 52.117 52.037 0.134 0.000 0.836 11 A CB 0.000 19.042 19.000 0.070 0.000 0.831 12 H N -0.182 118.903 119.070 0.025 0.000 2.518 12 H HA 0.035 4.591 4.556 -0.000 0.000 0.292 12 H C 0.148 175.443 175.328 -0.056 0.000 1.068 12 H CA 1.538 57.583 56.048 -0.006 0.000 1.275 12 H CB -0.436 29.327 29.762 0.003 0.000 1.375 12 H HN 0.322 nan 8.280 nan 0.000 0.563 13 V N 0.894 120.574 119.914 -0.390 0.000 2.628 13 V HA 0.314 4.434 4.120 -0.000 0.000 0.306 13 V C 0.014 175.818 176.094 -0.483 0.000 1.045 13 V CA -1.078 60.894 62.300 -0.546 0.000 0.905 13 V CB 2.536 33.848 31.823 -0.851 0.000 0.997 13 V HN 0.133 nan 8.190 nan 0.000 0.436 14 K N 3.261 123.338 120.400 -0.539 0.000 2.394 14 K HA 0.588 4.908 4.320 -0.000 0.000 0.260 14 K C -1.876 174.464 176.600 -0.434 0.000 0.967 14 K CA -0.482 55.599 56.287 -0.344 0.000 0.855 14 K CB 1.244 33.638 32.500 -0.176 0.000 1.101 14 K HN 0.670 nan 8.250 nan 0.000 0.433 15 Y N 0.998 121.274 120.300 -0.040 0.000 2.446 15 Y HA 0.570 5.120 4.550 -0.000 0.000 0.345 15 Y C 0.113 176.015 175.900 0.003 0.000 0.984 15 Y CA -1.130 56.953 58.100 -0.028 0.000 1.058 15 Y CB 2.228 40.663 38.460 -0.041 0.000 1.220 15 Y HN 0.552 nan 8.280 nan 0.000 0.455 16 A N 1.970 124.904 122.820 0.190 0.000 2.330 16 A HA 0.893 5.213 4.320 -0.000 0.000 0.329 16 A C -1.399 176.248 177.584 0.105 0.000 1.135 16 A CA -0.710 51.400 52.037 0.121 0.000 0.817 16 A CB 1.161 20.229 19.000 0.113 0.000 1.269 16 A HN 0.489 nan 8.150 nan 0.000 0.469 17 V N 1.809 121.759 119.914 0.060 0.000 2.577 17 V HA 0.383 4.503 4.120 -0.000 0.000 0.303 17 V C -0.968 175.114 176.094 -0.020 0.000 1.042 17 V CA -0.333 61.974 62.300 0.013 0.000 0.872 17 V CB 1.250 33.065 31.823 -0.014 0.000 0.998 17 V HN 0.733 nan 8.190 nan 0.000 0.423 18 L N 3.451 124.626 121.223 -0.081 0.000 2.307 18 L HA 0.795 5.135 4.340 -0.000 0.000 0.282 18 L C 1.093 177.794 176.870 -0.281 0.000 1.051 18 L CA 0.892 55.628 54.840 -0.174 0.000 0.804 18 L CB 1.325 43.222 42.059 -0.271 0.000 1.197 18 L HN 0.979 nan 8.230 nan 0.000 0.431 19 G N 2.000 110.667 108.800 -0.221 0.000 2.171 19 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.238 19 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.238 19 G C 0.881 175.695 174.900 -0.143 0.000 1.039 19 G CA 0.363 45.335 45.100 -0.213 0.000 0.759 19 G HN 0.964 nan 8.290 nan 0.000 0.501 20 A N -0.334 122.420 122.820 -0.111 0.000 2.121 20 A HA 0.214 4.534 4.320 -0.000 0.000 0.218 20 A C 2.495 180.000 177.584 -0.131 0.000 1.154 20 A CA 2.563 54.538 52.037 -0.104 0.000 0.679 20 A CB -0.516 18.421 19.000 -0.105 0.000 0.795 20 A HN 1.590 nan 8.150 nan 0.000 0.458 21 T N -3.003 111.481 114.554 -0.118 0.000 3.081 21 T HA 0.316 4.666 4.350 -0.000 0.000 0.255 21 T C 1.091 175.767 174.700 -0.040 0.000 1.113 21 T CA 0.438 62.471 62.100 -0.112 0.000 1.082 21 T CB -0.309 68.510 68.868 -0.082 0.000 0.939 21 T HN 0.399 nan 8.240 nan 0.000 0.506 22 G N 1.230 110.006 108.800 -0.039 0.000 2.634 22 G HA2 0.423 4.383 3.960 -0.000 0.000 0.255 22 G HA3 0.423 4.383 3.960 -0.000 0.000 0.255 22 G C 0.745 175.654 174.900 0.014 0.000 1.205 22 G CA -0.434 44.656 45.100 -0.017 0.000 0.884 22 G HN 0.221 nan 8.290 nan 0.000 0.549 23 L N 0.757 121.985 121.223 0.009 0.000 1.989 23 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 23 L C 2.448 179.376 176.870 0.097 0.000 1.071 23 L CA 1.879 56.734 54.840 0.024 0.000 0.749 23 L CB -0.719 41.333 42.059 -0.011 0.000 0.890 23 L HN 0.477 nan 8.230 nan 0.000 0.431 24 L N -0.352 120.893 121.223 0.037 0.000 2.109 24 L HA 0.137 4.477 4.340 -0.000 0.000 0.207 24 L C 2.308 179.195 176.870 0.029 0.000 1.086 24 L CA 1.827 56.683 54.840 0.027 0.000 0.760 24 L CB -1.299 40.742 42.059 -0.031 0.000 0.910 24 L HN 0.307 nan 8.230 nan 0.000 0.437 25 G N -1.866 106.930 108.800 -0.008 0.000 2.422 25 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.218 25 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.218 25 G C 1.614 176.535 174.900 0.035 0.000 1.146 25 G CA 1.008 46.094 45.100 -0.023 0.000 0.769 25 G HN 0.646 nan 8.290 nan 0.000 0.547 26 H N -0.941 118.078 119.070 -0.084 0.000 2.357 26 H HA -0.047 4.509 4.556 -0.000 0.000 0.301 26 H C 2.380 177.608 175.328 -0.167 0.000 1.082 26 H CA 1.017 56.979 56.048 -0.142 0.000 1.342 26 H CB 0.082 29.720 29.762 -0.206 0.000 1.389 26 H HN 0.395 nan 8.280 nan 0.000 0.511 27 H N -0.603 118.487 119.070 0.033 0.000 2.470 27 H HA 0.019 4.575 4.556 -0.000 0.000 0.289 27 H C 2.334 177.647 175.328 -0.025 0.000 1.033 27 H CA 0.825 56.846 56.048 -0.047 0.000 1.331 27 H CB 0.025 29.728 29.762 -0.098 0.000 1.414 27 H HN 0.520 nan 8.280 nan 0.000 0.545 28 A N 1.424 124.290 122.820 0.078 0.000 1.877 28 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 28 A C 2.715 180.313 177.584 0.023 0.000 1.186 28 A CA 1.659 53.708 52.037 0.019 0.000 0.620 28 A CB -0.846 18.143 19.000 -0.017 0.000 0.822 28 A HN 0.408 nan 8.150 nan 0.000 0.443 29 A N -0.060 122.776 122.820 0.027 0.000 1.873 29 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 29 A C 2.235 179.827 177.584 0.014 0.000 1.193 29 A CA 1.849 53.895 52.037 0.014 0.000 0.629 29 A CB -0.599 18.394 19.000 -0.012 0.000 0.826 29 A HN 0.562 nan 8.150 nan 0.000 0.447 30 R N -0.694 119.824 120.500 0.030 0.000 2.103 30 R HA -0.156 4.184 4.340 -0.000 0.000 0.242 30 R C 2.435 178.751 176.300 0.026 0.000 1.142 30 R CA 1.342 57.455 56.100 0.022 0.000 0.960 30 R CB -0.511 29.803 30.300 0.025 0.000 0.858 30 R HN 0.550 nan 8.270 nan 0.000 0.439 31 A N 0.932 123.773 122.820 0.035 0.000 1.930 31 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 31 A C 2.121 179.727 177.584 0.037 0.000 1.175 31 A CA 1.129 53.184 52.037 0.029 0.000 0.627 31 A CB -0.377 18.635 19.000 0.020 0.000 0.815 31 A HN 0.189 nan 8.150 nan 0.000 0.443 32 I N -1.002 119.604 120.570 0.061 0.000 2.252 32 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 32 I C 2.640 178.807 176.117 0.083 0.000 1.102 32 I CA 1.538 62.923 61.300 0.141 0.000 1.385 32 I CB -0.200 37.898 38.000 0.163 0.000 1.064 32 I HN 0.271 nan 8.210 nan 0.000 0.414 33 R N 1.861 122.378 120.500 0.028 0.000 2.075 33 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 33 R C 2.169 178.452 176.300 -0.028 0.000 1.126 33 R CA 1.925 58.020 56.100 -0.008 0.000 0.963 33 R CB -0.875 29.404 30.300 -0.035 0.000 0.858 33 R HN 0.310 nan 8.270 nan 0.000 0.435 34 A N 0.254 123.063 122.820 -0.018 0.000 1.972 34 A HA -0.002 4.318 4.320 -0.000 0.000 0.219 34 A C 2.209 179.749 177.584 -0.072 0.000 1.169 34 A CA 1.656 53.677 52.037 -0.027 0.000 0.635 34 A CB -0.876 18.120 19.000 -0.007 0.000 0.810 34 A HN 0.471 nan 8.150 nan 0.000 0.446 35 A N -1.571 121.177 122.820 -0.119 0.000 2.235 35 A HA 0.387 4.707 4.320 -0.000 0.000 0.208 35 A C 1.788 179.095 177.584 -0.461 0.000 1.172 35 A CA 1.199 53.072 52.037 -0.272 0.000 0.786 35 A CB -1.087 17.738 19.000 -0.292 0.000 0.804 35 A HN 1.915 nan 8.150 nan 0.000 0.479 36 G N -0.825 107.809 108.800 -0.277 0.000 2.176 36 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.252 36 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.252 36 G C -0.050 174.741 174.900 -0.182 0.000 1.024 36 G CA 0.606 45.595 45.100 -0.185 0.000 0.755 36 G HN 0.847 nan 8.290 nan 0.000 0.507 37 H N -0.178 118.914 119.070 0.036 0.000 2.495 37 H HA 0.480 5.036 4.556 -0.000 0.000 0.350 37 H C -0.230 175.092 175.328 -0.010 0.000 1.202 37 H CA -0.787 55.261 56.048 -0.000 0.000 1.322 37 H CB 0.874 30.675 29.762 0.065 0.000 1.544 37 H HN 0.093 nan 8.280 nan 0.000 0.565 38 D N 1.274 121.727 120.400 0.088 0.000 2.312 38 D HA 0.100 4.740 4.640 -0.000 0.000 0.252 38 D C -0.656 175.669 176.300 0.041 0.000 1.150 38 D CA -0.340 53.678 54.000 0.031 0.000 0.870 38 D CB 1.133 41.926 40.800 -0.011 0.000 1.153 38 D HN 0.096 nan 8.370 nan 0.000 0.457 39 L N 3.672 124.916 121.223 0.035 0.000 2.282 39 L HA 0.388 4.728 4.340 -0.000 0.000 0.288 39 L C -1.104 175.779 176.870 0.022 0.000 1.033 39 L CA -0.543 54.322 54.840 0.042 0.000 0.807 39 L CB 1.602 43.670 42.059 0.015 0.000 1.209 39 L HN 0.072 nan 8.230 nan 0.000 0.423 40 V N 6.380 126.316 119.914 0.037 0.000 2.513 40 V HA 0.479 4.599 4.120 -0.000 0.000 0.299 40 V C -0.188 175.929 176.094 0.039 0.000 1.035 40 V CA -0.606 61.714 62.300 0.033 0.000 0.889 40 V CB 1.758 33.602 31.823 0.035 0.000 0.988 40 V HN 0.600 nan 8.190 nan 0.000 0.440 41 L N 5.816 127.063 121.223 0.040 0.000 2.316 41 L HA 0.581 4.921 4.340 -0.000 0.000 0.280 41 L C -0.625 176.306 176.870 0.101 0.000 1.006 41 L CA -0.348 54.522 54.840 0.050 0.000 0.836 41 L CB 1.618 43.689 42.059 0.020 0.000 1.221 41 L HN 0.482 nan 8.230 nan 0.000 0.418 42 I N 3.653 124.265 120.570 0.069 0.000 2.312 42 I HA 0.231 4.401 4.170 -0.000 0.000 0.291 42 I C -0.086 176.063 176.117 0.053 0.000 1.031 42 I CA -0.300 61.025 61.300 0.040 0.000 1.293 42 I CB 0.452 38.481 38.000 0.048 0.000 1.403 42 I HN 0.657 nan 8.210 nan 0.000 0.484 43 H N 4.855 123.911 119.070 -0.023 0.000 2.865 43 H HA 0.669 5.225 4.556 -0.000 0.000 0.372 43 H C -0.651 174.662 175.328 -0.025 0.000 1.173 43 H CA -1.383 54.642 56.048 -0.037 0.000 1.147 43 H CB 0.912 30.648 29.762 -0.043 0.000 1.805 43 H HN 0.513 nan 8.280 nan 0.000 0.553 44 R N 1.711 122.249 120.500 0.064 0.000 2.531 44 R HA 0.244 4.584 4.340 -0.000 0.000 0.273 44 R C -2.088 174.286 176.300 0.123 0.000 1.070 44 R CA -1.674 54.436 56.100 0.016 0.000 1.112 44 R CB 0.270 30.579 30.300 0.015 0.000 1.049 44 R HN 0.444 nan 8.270 nan 0.000 0.508 45 P HA -0.184 nan 4.420 nan 0.000 0.218 45 P C 1.194 178.558 177.300 0.106 0.000 1.149 45 P CA 1.498 64.654 63.100 0.094 0.000 0.817 45 P CB 0.036 31.754 31.700 0.029 0.000 0.785 46 S N -0.508 115.233 115.700 0.069 0.000 2.474 46 S HA -0.038 4.432 4.470 -0.000 0.000 0.235 46 S C 1.189 175.815 174.600 0.044 0.000 0.997 46 S CA 0.283 58.511 58.200 0.047 0.000 0.949 46 S CB -1.219 61.999 63.200 0.030 0.000 0.766 46 S HN 0.304 nan 8.310 nan 0.000 0.517 47 S N 0.311 116.051 115.700 0.068 0.000 2.601 47 S HA 0.320 4.790 4.470 -0.000 0.000 0.271 47 S C -0.219 174.358 174.600 -0.037 0.000 1.305 47 S CA -0.724 57.490 58.200 0.023 0.000 1.022 47 S CB 0.901 64.123 63.200 0.037 0.000 0.940 47 S HN 0.468 nan 8.310 nan 0.000 0.525 48 Q N 1.307 121.076 119.800 -0.053 0.000 2.901 48 Q HA 0.343 4.683 4.340 -0.000 0.000 0.265 48 Q C 0.284 176.212 176.000 -0.119 0.000 1.263 48 Q CA -0.302 55.458 55.803 -0.072 0.000 1.088 48 Q CB 0.069 28.791 28.738 -0.027 0.000 1.339 48 Q HN 0.828 nan 8.270 nan 0.000 0.546 49 I N 1.504 121.941 120.570 -0.223 0.000 2.928 49 I HA -0.215 3.955 4.170 -0.000 0.000 0.266 49 I C 2.168 178.168 176.117 -0.195 0.000 1.234 49 I CA 1.044 62.176 61.300 -0.279 0.000 1.483 49 I CB 0.139 37.796 38.000 -0.571 0.000 1.097 49 I HN 0.574 nan 8.210 nan 0.000 0.455 50 Q N 0.448 120.163 119.800 -0.142 0.000 2.443 50 Q HA -0.206 4.134 4.340 -0.000 0.000 0.213 50 Q C 1.639 177.629 176.000 -0.016 0.000 0.982 50 Q CA 1.054 56.816 55.803 -0.069 0.000 0.894 50 Q CB -0.838 27.874 28.738 -0.043 0.000 0.947 50 Q HN 0.498 nan 8.270 nan 0.000 0.480 51 R N 0.007 120.494 120.500 -0.022 0.000 2.293 51 R HA -0.007 4.333 4.340 -0.000 0.000 0.219 51 R C 0.904 177.270 176.300 0.110 0.000 1.091 51 R CA 0.665 56.789 56.100 0.041 0.000 1.004 51 R CB 0.025 30.338 30.300 0.021 0.000 0.865 51 R HN 0.207 nan 8.270 nan 0.000 0.469 52 L N -0.780 120.430 121.223 -0.021 0.000 2.728 52 L HA 0.253 4.593 4.340 -0.000 0.000 0.238 52 L C 1.814 178.591 176.870 -0.154 0.000 1.143 52 L CA 0.207 54.976 54.840 -0.119 0.000 0.937 52 L CB 0.452 42.339 42.059 -0.287 0.000 1.225 52 L HN -0.005 nan 8.230 nan 0.000 0.507 53 A N 0.152 122.969 122.820 -0.006 0.000 1.948 53 A HA -0.284 4.036 4.320 -0.000 0.000 0.220 53 A C 2.131 179.716 177.584 0.001 0.000 1.177 53 A CA 2.117 54.148 52.037 -0.011 0.000 0.636 53 A CB -0.941 18.075 19.000 0.028 0.000 0.815 53 A HN 0.620 nan 8.150 nan 0.000 0.449 54 Y N -0.407 119.890 120.300 -0.004 0.000 2.298 54 Y HA -0.091 4.459 4.550 -0.000 0.000 0.287 54 Y C 1.461 177.367 175.900 0.010 0.000 1.164 54 Y CA 1.237 59.342 58.100 0.009 0.000 1.229 54 Y CB -0.916 37.557 38.460 0.022 0.000 0.977 54 Y HN 0.175 nan 8.280 nan 0.000 0.538 55 L N 0.887 121.716 121.223 -0.656 0.000 2.622 55 L HA -0.037 4.303 4.340 -0.000 0.000 0.233 55 L C 0.439 177.198 176.870 -0.185 0.000 1.156 55 L CA 0.812 55.386 54.840 -0.443 0.000 0.866 55 L CB -0.835 40.929 42.059 -0.491 0.000 0.980 55 L HN 0.260 nan 8.230 nan 0.000 0.448 56 E N -0.245 119.881 120.200 -0.125 0.000 2.230 56 E HA -0.176 4.174 4.350 -0.000 0.000 0.206 56 E C -2.065 174.499 176.600 -0.060 0.000 1.309 56 E CA -0.330 56.033 56.400 -0.061 0.000 0.697 56 E CB -1.165 28.516 29.700 -0.031 0.000 1.146 56 E HN 0.386 nan 8.360 nan 0.000 0.363 57 P HA 0.091 nan 4.420 nan 0.000 0.278 57 P C -0.477 176.808 177.300 -0.025 0.000 1.258 57 P CA -0.147 62.919 63.100 -0.056 0.000 0.811 57 P CB 0.833 32.486 31.700 -0.079 0.000 1.063 58 E N 0.396 120.591 120.200 -0.008 0.000 2.174 58 E HA 0.354 4.704 4.350 -0.000 0.000 0.282 58 E C -1.240 175.377 176.600 0.028 0.000 0.992 58 E CA -0.650 55.755 56.400 0.008 0.000 0.803 58 E CB 0.478 30.183 29.700 0.008 0.000 1.090 58 E HN 0.362 nan 8.360 nan 0.000 0.396 59 C N 4.618 123.948 119.300 0.050 0.000 2.351 59 C HA 0.554 5.014 4.460 -0.000 0.000 0.326 59 C C -0.270 174.780 174.990 0.099 0.000 1.272 59 C CA -0.694 58.395 59.018 0.118 0.000 1.650 59 C CB 0.376 28.213 27.740 0.162 0.000 2.257 59 C HN 0.746 nan 8.230 nan 0.000 0.505 60 R N 2.178 122.718 120.500 0.065 0.000 2.513 60 R HA 0.613 4.953 4.340 -0.000 0.000 0.301 60 R C -1.281 174.886 176.300 -0.222 0.000 0.968 60 R CA -0.526 55.552 56.100 -0.037 0.000 0.872 60 R CB 1.640 31.931 30.300 -0.015 0.000 1.177 60 R HN 0.525 nan 8.270 nan 0.000 0.444 61 V N 2.002 121.755 119.914 -0.267 0.000 2.546 61 V HA 0.678 4.798 4.120 -0.000 0.000 0.284 61 V C 0.116 176.069 176.094 -0.234 0.000 1.050 61 V CA -0.362 61.677 62.300 -0.436 0.000 0.981 61 V CB 1.320 32.985 31.823 -0.264 0.000 0.990 61 V HN 0.956 nan 8.190 nan 0.000 0.474 62 A N 3.868 126.553 122.820 -0.224 0.000 2.500 62 A HA 0.559 4.879 4.320 -0.000 0.000 0.291 62 A C -0.689 176.847 177.584 -0.079 0.000 1.048 62 A CA -0.721 51.252 52.037 -0.106 0.000 0.791 62 A CB 0.810 19.774 19.000 -0.059 0.000 1.309 62 A HN 0.788 nan 8.150 nan 0.000 0.397 63 E N 2.339 122.505 120.200 -0.057 0.000 2.373 63 E HA 0.243 4.593 4.350 -0.000 0.000 0.267 63 E C 0.758 177.338 176.600 -0.033 0.000 1.032 63 E CA -0.312 56.065 56.400 -0.039 0.000 0.889 63 E CB 0.715 30.394 29.700 -0.035 0.000 0.984 63 E HN 0.684 nan 8.360 nan 0.000 0.425 64 M N 2.704 122.296 119.600 -0.014 0.000 2.682 64 M HA 0.032 4.512 4.480 -0.000 0.000 0.235 64 M C 0.305 176.588 176.300 -0.027 0.000 1.114 64 M CA 0.859 56.168 55.300 0.014 0.000 1.053 64 M CB -0.043 32.586 32.600 0.048 0.000 1.599 64 M HN 0.439 nan 8.290 nan 0.000 0.520 65 L N -0.419 120.755 121.223 -0.083 0.000 3.218 65 L HA 0.263 4.603 4.340 -0.000 0.000 0.279 65 L C -0.287 176.415 176.870 -0.281 0.000 1.287 65 L CA -0.188 54.554 54.840 -0.163 0.000 1.024 65 L CB 0.199 42.213 42.059 -0.076 0.000 1.409 65 L HN -0.029 nan 8.230 nan 0.000 0.580 66 D N -1.031 119.209 120.400 -0.267 0.000 2.412 66 D HA 0.165 4.804 4.640 -0.000 0.000 0.276 66 D C 1.010 177.213 176.300 -0.161 0.000 1.196 66 D CA -0.406 53.479 54.000 -0.191 0.000 0.905 66 D CB 0.541 41.291 40.800 -0.083 0.000 1.081 66 D HN 0.172 nan 8.370 nan 0.000 0.502 67 H N 1.493 120.573 119.070 0.016 0.000 2.457 67 H HA -0.021 4.535 4.556 -0.000 0.000 0.297 67 H C 2.011 177.340 175.328 0.002 0.000 1.092 67 H CA 1.563 57.617 56.048 0.010 0.000 1.309 67 H CB 0.315 30.080 29.762 0.005 0.000 1.382 67 H HN 0.441 nan 8.280 nan 0.000 0.535 68 A N 0.567 123.449 122.820 0.104 0.000 1.898 68 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 68 A C 2.653 180.254 177.584 0.028 0.000 1.181 68 A CA 1.563 53.633 52.037 0.055 0.000 0.620 68 A CB -1.024 18.000 19.000 0.039 0.000 0.819 68 A HN 0.515 nan 8.150 nan 0.000 0.442 69 G N -0.720 108.087 108.800 0.011 0.000 2.453 69 G HA2 0.051 4.011 3.960 -0.000 0.000 0.215 69 G HA3 0.051 4.011 3.960 -0.000 0.000 0.215 69 G C 1.540 176.441 174.900 0.001 0.000 1.147 69 G CA 0.690 45.787 45.100 -0.005 0.000 0.802 69 G HN 0.387 nan 8.290 nan 0.000 0.535 70 L N 0.122 121.354 121.223 0.014 0.000 1.994 70 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 70 L C 2.839 179.725 176.870 0.027 0.000 1.071 70 L CA 1.267 56.130 54.840 0.038 0.000 0.745 70 L CB -0.404 41.692 42.059 0.062 0.000 0.892 70 L HN 0.225 nan 8.230 nan 0.000 0.431 71 E N -0.295 119.919 120.200 0.023 0.000 2.070 71 E HA -0.307 4.043 4.350 -0.000 0.000 0.197 71 E C 2.341 178.944 176.600 0.005 0.000 1.004 71 E CA 1.423 57.829 56.400 0.009 0.000 0.805 71 E CB -0.111 29.599 29.700 0.016 0.000 0.744 71 E HN 0.299 nan 8.360 nan 0.000 0.451 72 R N 0.298 120.802 120.500 0.007 0.000 2.075 72 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 72 R C 2.190 178.491 176.300 0.002 0.000 1.126 72 R CA 1.179 57.280 56.100 0.002 0.000 0.963 72 R CB -0.174 30.126 30.300 -0.000 0.000 0.858 72 R HN 0.110 nan 8.270 nan 0.000 0.435 73 A N 0.815 123.637 122.820 0.004 0.000 2.067 73 A HA -0.040 4.280 4.320 -0.000 0.000 0.219 73 A C 1.908 179.507 177.584 0.025 0.000 1.158 73 A CA 0.845 52.888 52.037 0.009 0.000 0.661 73 A CB -0.195 18.808 19.000 0.005 0.000 0.801 73 A HN 0.341 nan 8.150 nan 0.000 0.452 74 L N 0.251 121.488 121.223 0.024 0.000 2.611 74 L HA 0.084 4.424 4.340 -0.000 0.000 0.229 74 L C 1.118 177.993 176.870 0.007 0.000 1.137 74 L CA -0.401 54.454 54.840 0.024 0.000 0.901 74 L CB -0.285 41.776 42.059 0.004 0.000 1.098 74 L HN 0.449 nan 8.230 nan 0.000 0.456 75 R N 0.623 121.125 120.500 0.003 0.000 2.590 75 R HA 0.254 4.594 4.340 -0.000 0.000 0.274 75 R C 0.701 176.997 176.300 -0.006 0.000 1.061 75 R CA 0.468 56.565 56.100 -0.004 0.000 1.081 75 R CB 0.116 30.414 30.300 -0.004 0.000 0.984 75 R HN 0.135 nan 8.270 nan 0.000 0.448 76 G N 2.725 111.517 108.800 -0.013 0.000 2.273 76 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.280 76 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.280 76 G C -0.208 174.672 174.900 -0.033 0.000 1.047 76 G CA 0.323 45.411 45.100 -0.022 0.000 0.869 76 G HN 0.505 nan 8.290 nan 0.000 0.502 77 L N -1.142 120.065 121.223 -0.027 0.000 2.331 77 L HA 0.492 4.832 4.340 -0.000 0.000 0.275 77 L C 0.852 177.688 176.870 -0.057 0.000 1.022 77 L CA -0.823 53.994 54.840 -0.038 0.000 0.812 77 L CB 1.470 43.538 42.059 0.014 0.000 1.257 77 L HN 0.077 nan 8.230 nan 0.000 0.435 78 D N 0.554 120.871 120.400 -0.138 0.000 2.350 78 D HA 0.244 4.884 4.640 -0.000 0.000 0.213 78 D C 0.519 176.866 176.300 0.079 0.000 1.031 78 D CA 0.377 54.299 54.000 -0.129 0.000 0.861 78 D CB 0.710 41.297 40.800 -0.356 0.000 0.926 78 D HN 0.658 nan 8.370 nan 0.000 0.520 79 G N -0.754 108.168 108.800 0.202 0.000 2.466 79 G HA2 0.428 4.388 3.960 -0.000 0.000 0.291 79 G HA3 0.428 4.388 3.960 -0.000 0.000 0.291 79 G C -2.182 172.881 174.900 0.271 0.000 1.460 79 G CA -0.569 44.721 45.100 0.317 0.000 0.791 79 G HN 0.033 nan 8.290 nan 0.000 0.505 80 V N 0.481 120.517 119.914 0.205 0.000 2.777 80 V HA 0.661 4.781 4.120 -0.000 0.000 0.306 80 V C -0.989 175.221 176.094 0.192 0.000 1.112 80 V CA -0.798 61.629 62.300 0.212 0.000 0.917 80 V CB 1.539 33.530 31.823 0.280 0.000 1.018 80 V HN 0.738 nan 8.190 nan 0.000 0.426 81 I N 6.502 127.147 120.570 0.125 0.000 2.353 81 I HA 0.400 4.570 4.170 -0.000 0.000 0.293 81 I C -0.881 175.277 176.117 0.068 0.000 0.992 81 I CA -0.384 60.962 61.300 0.077 0.000 1.268 81 I CB 1.512 39.507 38.000 -0.008 0.000 1.387 81 I HN 0.639 nan 8.210 nan 0.000 0.478 82 F N 6.179 126.057 119.950 -0.121 0.000 2.332 82 F HA 0.433 4.960 4.527 -0.000 0.000 0.368 82 F C 0.229 175.863 175.800 -0.277 0.000 1.110 82 F CA -0.077 57.741 58.000 -0.302 0.000 1.087 82 F CB 0.888 39.565 39.000 -0.538 0.000 1.235 82 F HN 0.396 nan 8.300 nan 0.000 0.470 97 E N 0.278 120.506 120.200 0.046 0.000 2.072 97 E HA -0.037 4.313 4.350 -0.000 0.000 0.190 97 E C 1.859 178.493 176.600 0.055 0.000 0.982 97 E CA 1.517 57.950 56.400 0.054 0.000 0.803 97 E CB 0.031 29.770 29.700 0.064 0.000 0.755 97 E HN 0.220 nan 8.360 nan 0.000 0.453 98 V N 1.940 121.887 119.914 0.055 0.000 2.270 98 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 98 V C 2.526 178.653 176.094 0.055 0.000 1.043 98 V CA 1.789 64.125 62.300 0.060 0.000 1.014 98 V CB -0.988 30.878 31.823 0.072 0.000 0.645 98 V HN 0.230 nan 8.190 nan 0.000 0.447 99 A N 0.865 123.715 122.820 0.050 0.000 1.948 99 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 99 A C 2.450 180.061 177.584 0.046 0.000 1.177 99 A CA 2.601 54.665 52.037 0.045 0.000 0.636 99 A CB -0.664 18.360 19.000 0.040 0.000 0.815 99 A HN 0.709 nan 8.150 nan 0.000 0.449 100 S N -1.069 114.660 115.700 0.048 0.000 2.503 100 S HA 0.411 4.881 4.470 -0.000 0.000 0.217 100 S C 1.925 176.561 174.600 0.060 0.000 0.999 100 S CA 0.813 59.043 58.200 0.050 0.000 0.914 100 S CB -0.181 63.046 63.200 0.046 0.000 0.782 100 S HN 0.768 nan 8.310 nan 0.000 0.520 101 A N 2.655 125.513 122.820 0.063 0.000 1.855 101 A HA 0.200 4.520 4.320 -0.000 0.000 0.215 101 A C 2.207 179.836 177.584 0.074 0.000 1.191 101 A CA 1.239 53.321 52.037 0.076 0.000 0.613 101 A CB -0.920 18.122 19.000 0.070 0.000 0.829 101 A HN 0.507 nan 8.150 nan 0.000 0.442 102 L N -0.549 120.707 121.223 0.055 0.000 2.131 102 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 102 L C 2.716 179.621 176.870 0.058 0.000 1.092 102 L CA 0.944 55.811 54.840 0.045 0.000 0.759 102 L CB -0.730 41.346 42.059 0.029 0.000 0.903 102 L HN 0.511 nan 8.230 nan 0.000 0.435 103 G N -0.954 107.882 108.800 0.059 0.000 2.443 103 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.219 103 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.219 103 G C 1.532 176.475 174.900 0.071 0.000 1.131 103 G CA 0.211 45.349 45.100 0.063 0.000 0.775 103 G HN 0.395 nan 8.290 nan 0.000 0.547 104 Q N -0.109 119.738 119.800 0.079 0.000 2.123 104 Q HA -0.051 4.289 4.340 -0.000 0.000 0.196 104 Q C 2.958 179.015 176.000 0.095 0.000 0.958 104 Q CA 1.600 57.462 55.803 0.098 0.000 0.841 104 Q CB -0.136 28.680 28.738 0.129 0.000 0.915 104 Q HN 0.610 nan 8.270 nan 0.000 0.455 105 T N -1.219 113.362 114.554 0.045 0.000 2.904 105 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 105 T C 1.555 176.251 174.700 -0.007 0.000 1.059 105 T CA 1.200 63.221 62.100 -0.132 0.000 1.137 105 T CB -0.238 68.530 68.868 -0.167 0.000 0.879 105 T HN 0.071 nan 8.240 nan 0.000 0.467 106 N N 2.609 121.375 118.700 0.111 0.000 2.104 106 N HA 0.003 4.743 4.740 -0.000 0.000 0.190 106 N C -1.053 174.561 175.510 0.174 0.000 1.024 106 N CA 1.127 54.284 53.050 0.178 0.000 0.853 106 N CB -0.899 37.660 38.487 0.120 0.000 1.008 106 N HN 0.338 nan 8.380 nan 0.000 0.424 107 P HA -0.062 nan 4.420 nan 0.000 0.218 107 P C 1.171 178.568 177.300 0.161 0.000 1.149 107 P CA 0.695 63.932 63.100 0.229 0.000 0.817 107 P CB -0.108 31.666 31.700 0.123 0.000 0.785 108 F N -0.537 119.371 119.950 -0.069 0.000 2.102 108 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 108 F C 1.993 177.699 175.800 -0.157 0.000 1.105 108 F CA 1.583 59.488 58.000 -0.159 0.000 1.239 108 F CB -0.990 37.791 39.000 -0.364 0.000 0.991 108 F HN -0.165 nan 8.300 nan 0.000 0.474 109 Y N 0.704 120.902 120.300 -0.170 0.000 2.181 109 Y HA -0.113 4.437 4.550 -0.000 0.000 0.288 109 Y C 2.723 178.502 175.900 -0.202 0.000 1.146 109 Y CA 1.065 59.010 58.100 -0.258 0.000 1.164 109 Y CB -1.579 36.811 38.460 -0.116 0.000 0.982 109 Y HN 0.194 nan 8.280 nan 0.000 0.515 110 A N 0.402 123.257 122.820 0.060 0.000 1.869 110 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 110 A C 2.500 180.065 177.584 -0.033 0.000 1.203 110 A CA 2.711 54.757 52.037 0.016 0.000 0.638 110 A CB -1.429 17.603 19.000 0.053 0.000 0.831 110 A HN 0.431 nan 8.150 nan 0.000 0.450 111 A N -1.597 121.195 122.820 -0.047 0.000 1.969 111 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 111 A C 2.267 179.766 177.584 -0.143 0.000 1.169 111 A CA 1.604 53.602 52.037 -0.065 0.000 0.635 111 A CB -1.177 17.803 19.000 -0.033 0.000 0.810 111 A HN 0.636 nan 8.150 nan 0.000 0.445 112 C N -1.374 117.762 119.300 -0.274 0.000 2.440 112 C HA -0.049 4.411 4.460 -0.000 0.000 0.278 112 C C 2.484 177.402 174.990 -0.120 0.000 1.295 112 C CA 1.087 59.954 59.018 -0.253 0.000 1.738 112 C CB -1.292 26.225 27.740 -0.371 0.000 1.987 112 C HN 0.660 nan 8.230 nan 0.000 0.492 113 L N 0.882 122.051 121.223 -0.091 0.000 2.017 113 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 113 L C 2.544 179.386 176.870 -0.047 0.000 1.073 113 L CA 1.980 56.787 54.840 -0.056 0.000 0.745 113 L CB -0.937 41.094 42.059 -0.047 0.000 0.894 113 L HN 0.289 nan 8.230 nan 0.000 0.432 114 Q N -0.468 119.305 119.800 -0.046 0.000 2.119 114 Q HA -0.020 4.320 4.340 -0.000 0.000 0.201 114 Q C 2.204 178.186 176.000 -0.030 0.000 0.972 114 Q CA 1.562 57.344 55.803 -0.034 0.000 0.847 114 Q CB -0.584 28.139 28.738 -0.026 0.000 0.903 114 Q HN 0.636 nan 8.270 nan 0.000 0.433 115 A N 0.257 123.054 122.820 -0.038 0.000 2.167 115 A HA -0.028 4.292 4.320 -0.000 0.000 0.214 115 A C 0.740 178.308 177.584 -0.026 0.000 1.151 115 A CA 0.434 52.453 52.037 -0.030 0.000 0.735 115 A CB -0.180 18.800 19.000 -0.034 0.000 0.802 115 A HN 0.392 nan 8.150 nan 0.000 0.467 116 R N -1.603 118.879 120.500 -0.031 0.000 3.423 116 R HA -0.123 4.217 4.340 -0.000 0.000 0.271 116 R C -0.761 175.529 176.300 -0.017 0.000 1.093 116 R CA 0.401 56.488 56.100 -0.023 0.000 0.730 116 R CB -2.291 27.999 30.300 -0.017 0.000 1.190 116 R HN 0.260 nan 8.270 nan 0.000 0.437 117 V N 1.305 121.206 119.914 -0.021 0.000 2.585 117 V HA 0.013 4.133 4.120 -0.000 0.000 0.296 117 V C -0.758 175.342 176.094 0.012 0.000 1.035 117 V CA -0.470 61.829 62.300 -0.002 0.000 1.084 117 V CB 1.008 32.830 31.823 -0.002 0.000 0.953 117 V HN 0.227 nan 8.190 nan 0.000 0.483 118 P HA 0.078 nan 4.420 nan 0.000 0.235 118 P C 0.290 177.618 177.300 0.047 0.000 1.177 118 P CA 0.334 63.451 63.100 0.028 0.000 0.785 118 P CB 0.399 32.113 31.700 0.025 0.000 0.885 119 R N 0.042 120.584 120.500 0.069 0.000 2.549 119 R HA 0.522 4.862 4.340 -0.000 0.000 0.291 119 R C -1.693 174.674 176.300 0.111 0.000 1.164 119 R CA -0.299 55.853 56.100 0.086 0.000 0.973 119 R CB 0.158 30.521 30.300 0.104 0.000 1.210 119 R HN -0.117 nan 8.270 nan 0.000 0.422 120 I N 4.473 125.118 120.570 0.126 0.000 2.499 120 I HA 0.430 4.600 4.170 -0.000 0.000 0.288 120 I C -1.135 175.105 176.117 0.204 0.000 1.048 120 I CA -0.995 60.420 61.300 0.192 0.000 1.062 120 I CB 2.037 40.173 38.000 0.226 0.000 1.238 120 I HN 0.403 nan 8.210 nan 0.000 0.426 121 L N 7.676 129.021 121.223 0.203 0.000 2.333 121 L HA 0.516 4.856 4.340 -0.000 0.000 0.280 121 L C -1.403 175.616 176.870 0.249 0.000 1.004 121 L CA -0.384 54.565 54.840 0.181 0.000 0.820 121 L CB 1.203 43.304 42.059 0.070 0.000 1.247 121 L HN 0.522 nan 8.230 nan 0.000 0.416 122 Y N 4.883 125.281 120.300 0.164 0.000 2.341 122 Y HA 0.643 5.193 4.550 -0.000 0.000 0.337 122 Y C -0.913 175.069 175.900 0.137 0.000 1.014 122 Y CA -0.865 57.340 58.100 0.174 0.000 1.111 122 Y CB 1.548 40.120 38.460 0.187 0.000 1.194 122 Y HN 0.369 nan 8.280 nan 0.000 0.462 123 V N 7.690 127.165 119.914 -0.731 0.000 2.353 123 V HA 0.433 4.553 4.120 -0.000 0.000 0.264 123 V C 0.715 176.373 176.094 -0.727 0.000 1.049 123 V CA 0.208 62.196 62.300 -0.519 0.000 0.896 123 V CB 0.118 31.755 31.823 -0.310 0.000 1.025 123 V HN 1.007 nan 8.190 nan 0.000 0.475 124 G N 3.345 111.977 108.800 -0.281 0.000 2.583 124 G HA2 0.617 4.577 3.960 -0.000 0.000 0.280 124 G HA3 0.617 4.577 3.960 -0.000 0.000 0.280 124 G C -0.405 174.519 174.900 0.041 0.000 1.376 124 G CA -0.323 44.779 45.100 0.003 0.000 1.043 124 G HN 0.731 nan 8.290 nan 0.000 0.538 125 S N -2.373 113.396 115.700 0.115 0.000 2.569 125 S HA 0.548 5.018 4.470 -0.000 0.000 0.280 125 S C 0.878 175.564 174.600 0.145 0.000 1.111 125 S CA 0.321 58.612 58.200 0.152 0.000 0.887 125 S CB 1.617 64.937 63.200 0.199 0.000 1.095 125 S HN 1.271 nan 8.310 nan 0.000 0.476 126 A N 2.326 125.220 122.820 0.124 0.000 2.167 126 A HA 0.189 4.509 4.320 -0.000 0.000 0.214 126 A C 0.941 178.493 177.584 -0.055 0.000 1.151 126 A CA 0.675 52.706 52.037 -0.010 0.000 0.735 126 A CB -0.725 18.222 19.000 -0.089 0.000 0.802 126 A HN 0.869 nan 8.150 nan 0.000 0.467 127 Y N -0.647 119.723 120.300 0.118 0.000 2.561 127 Y HA 0.113 4.663 4.550 -0.000 0.000 0.291 127 Y C 2.475 178.492 175.900 0.195 0.000 1.141 127 Y CA 0.459 58.654 58.100 0.158 0.000 1.303 127 Y CB -0.098 38.478 38.460 0.193 0.000 1.015 127 Y HN 0.338 nan 8.280 nan 0.000 0.547 128 A N -0.082 122.908 122.820 0.283 0.000 2.172 128 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 128 A C 0.938 178.723 177.584 0.336 0.000 1.154 128 A CA 0.612 52.843 52.037 0.323 0.000 0.701 128 A CB -0.595 18.528 19.000 0.205 0.000 0.789 128 A HN 0.282 nan 8.150 nan 0.000 0.465 129 M N 0.693 120.376 119.600 0.138 0.000 2.472 129 M HA 0.368 4.848 4.480 -0.000 0.000 0.331 129 M C -2.490 173.701 176.300 -0.181 0.000 1.170 129 M CA -2.233 53.016 55.300 -0.085 0.000 1.009 129 M CB 1.682 34.165 32.600 -0.194 0.000 1.672 129 M HN -0.086 nan 8.290 nan 0.000 0.453 130 P HA 0.206 nan 4.420 nan 0.000 0.277 130 P C -1.110 176.026 177.300 -0.273 0.000 1.271 130 P CA -0.563 62.196 63.100 -0.568 0.000 0.795 130 P CB 0.665 31.833 31.700 -0.887 0.000 1.101 131 R N 0.518 120.920 120.500 -0.163 0.000 2.438 131 R HA 0.067 4.407 4.340 -0.000 0.000 0.287 131 R C 0.718 176.972 176.300 -0.075 0.000 1.077 131 R CA -0.361 55.687 56.100 -0.087 0.000 1.034 131 R CB -0.069 30.208 30.300 -0.038 0.000 0.993 131 R HN 0.574 nan 8.270 nan 0.000 0.459 132 H N 6.211 125.212 119.070 -0.115 0.000 3.125 132 H HA -0.004 4.552 4.556 -0.000 0.000 0.310 132 H C -1.580 173.717 175.328 -0.051 0.000 0.980 132 H CA -0.973 55.024 56.048 -0.085 0.000 1.422 132 H CB 1.361 31.104 29.762 -0.032 0.000 1.432 132 H HN 0.533 nan 8.280 nan 0.000 0.577 133 P HA -0.089 nan 4.420 nan 0.000 0.230 133 P C 0.299 177.634 177.300 0.058 0.000 1.158 133 P CA 1.030 64.091 63.100 -0.066 0.000 0.769 133 P CB 0.348 31.970 31.700 -0.130 0.000 0.807 134 Q N -1.312 118.641 119.800 0.256 0.000 2.179 134 Q HA 0.382 4.722 4.340 -0.000 0.000 0.213 134 Q C 1.190 177.294 176.000 0.174 0.000 0.833 134 Q CA 0.407 56.344 55.803 0.224 0.000 0.990 134 Q CB 0.105 28.985 28.738 0.236 0.000 1.132 134 Q HN 0.190 nan 8.270 nan 0.000 0.493 135 G N 0.449 109.360 108.800 0.185 0.000 2.184 135 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.264 135 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.264 135 G C 0.156 175.024 174.900 -0.053 0.000 0.975 135 G CA 0.086 45.213 45.100 0.044 0.000 0.642 135 G HN 0.293 nan 8.290 nan 0.000 0.536 136 L N 0.525 121.613 121.223 -0.225 0.000 2.476 136 L HA 0.355 4.695 4.340 -0.000 0.000 0.255 136 L C -1.549 175.161 176.870 -0.267 0.000 1.218 136 L CA -1.951 52.664 54.840 -0.376 0.000 0.819 136 L CB 0.068 41.733 42.059 -0.656 0.000 1.119 136 L HN -0.102 nan 8.230 nan 0.000 0.485 137 P HA 0.030 nan 4.420 nan 0.000 0.268 137 P C -0.192 177.151 177.300 0.072 0.000 1.204 137 P CA -0.074 63.065 63.100 0.064 0.000 0.768 137 P CB 0.464 32.231 31.700 0.112 0.000 0.842 138 G N 2.030 110.887 108.800 0.095 0.000 2.527 138 G HA2 0.448 4.408 3.960 -0.000 0.000 0.248 138 G HA3 0.448 4.408 3.960 -0.000 0.000 0.248 138 G C -0.629 174.326 174.900 0.092 0.000 1.231 138 G CA -0.042 45.098 45.100 0.067 0.000 0.838 138 G HN 0.765 nan 8.290 nan 0.000 0.570 139 H N -2.356 116.731 119.070 0.029 0.000 2.966 139 H HA 0.542 5.098 4.556 -0.000 0.000 0.330 139 H C 0.401 175.676 175.328 -0.088 0.000 1.292 139 H CA -0.816 55.229 56.048 -0.006 0.000 1.127 139 H CB 1.057 30.839 29.762 0.032 0.000 1.863 139 H HN 0.310 nan 8.280 nan 0.000 0.543 140 E N 0.703 120.922 120.200 0.032 0.000 2.333 140 E HA 0.025 4.375 4.350 -0.000 0.000 0.198 140 E C 1.957 178.416 176.600 -0.234 0.000 1.007 140 E CA 1.377 57.698 56.400 -0.132 0.000 0.845 140 E CB -0.271 29.372 29.700 -0.094 0.000 0.766 140 E HN 0.803 nan 8.360 nan 0.000 0.507 141 G N 0.007 108.823 108.800 0.025 0.000 2.744 141 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.211 141 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.211 141 G C 0.277 175.085 174.900 -0.153 0.000 1.143 141 G CA -0.257 44.900 45.100 0.095 0.000 0.788 141 G HN 0.123 nan 8.290 nan 0.000 0.534 142 L N 1.322 122.227 121.223 -0.530 0.000 2.407 142 L HA 0.392 4.732 4.340 -0.000 0.000 0.282 142 L C -0.734 175.813 176.870 -0.538 0.000 1.110 142 L CA -0.188 54.364 54.840 -0.480 0.000 0.863 142 L CB 0.168 41.909 42.059 -0.531 0.000 1.207 142 L HN -0.030 nan 8.230 nan 0.000 0.454 143 F N 1.407 121.282 119.950 -0.126 0.000 2.546 143 F HA 0.400 4.927 4.527 -0.000 0.000 0.320 143 F C -0.081 175.687 175.800 -0.053 0.000 1.076 143 F CA -0.732 57.249 58.000 -0.030 0.000 0.928 143 F CB 1.437 40.461 39.000 0.040 0.000 1.189 143 F HN 0.147 nan 8.300 nan 0.000 0.465 144 Y N 2.114 122.606 120.300 0.321 0.000 2.436 144 Y HA 0.043 4.593 4.550 -0.000 0.000 0.336 144 Y C 1.244 177.277 175.900 0.222 0.000 1.049 144 Y CA -0.146 58.074 58.100 0.200 0.000 1.294 144 Y CB 0.393 38.925 38.460 0.119 0.000 1.179 144 Y HN 0.582 nan 8.280 nan 0.000 0.520 145 D N 0.864 121.420 120.400 0.261 0.000 2.221 145 D HA -0.115 4.525 4.640 -0.000 0.000 0.204 145 D C 0.596 177.001 176.300 0.175 0.000 0.982 145 D CA 1.504 55.606 54.000 0.171 0.000 0.857 145 D CB 0.207 41.065 40.800 0.096 0.000 0.934 145 D HN 0.547 nan 8.370 nan 0.000 0.475 146 S N -1.947 113.855 115.700 0.170 0.000 2.714 146 S HA 0.292 4.762 4.470 -0.000 0.000 0.280 146 S C -0.700 173.786 174.600 -0.189 0.000 1.200 146 S CA -0.992 57.267 58.200 0.097 0.000 0.900 146 S CB 0.958 64.177 63.200 0.031 0.000 1.235 146 S HN -0.023 nan 8.310 nan 0.000 0.512 147 L N 2.729 123.735 121.223 -0.362 0.000 2.706 147 L HA 0.161 4.501 4.340 -0.000 0.000 0.282 147 L C -1.712 174.688 176.870 -0.784 0.000 1.219 147 L CA -0.740 53.596 54.840 -0.840 0.000 0.935 147 L CB 0.037 41.825 42.059 -0.452 0.000 1.204 147 L HN 0.516 nan 8.230 nan 0.000 0.491 148 P HA 0.003 nan 4.420 nan 0.000 0.241 148 P C -0.091 176.877 177.300 -0.553 0.000 1.760 148 P CA -0.050 62.424 63.100 -1.043 0.000 1.081 148 P CB 0.463 31.196 31.700 -1.611 0.000 1.975 149 S N 1.555 117.044 115.700 -0.351 0.000 2.564 149 S HA 0.411 4.881 4.470 -0.000 0.000 0.278 149 S C 1.683 176.199 174.600 -0.140 0.000 1.333 149 S CA 0.981 59.051 58.200 -0.217 0.000 1.048 149 S CB -0.430 62.678 63.200 -0.153 0.000 0.900 149 S HN 0.676 nan 8.310 nan 0.000 0.505 150 G N 3.564 112.301 108.800 -0.104 0.000 2.205 150 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.261 150 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.261 150 G C 0.172 175.044 174.900 -0.047 0.000 0.980 150 G CA 0.317 45.382 45.100 -0.060 0.000 0.632 150 G HN 0.623 nan 8.290 nan 0.000 0.533 151 K N 1.322 121.676 120.400 -0.077 0.000 2.102 151 K HA 0.550 4.870 4.320 -0.000 0.000 0.244 151 K C 1.292 177.884 176.600 -0.014 0.000 1.021 151 K CA 0.243 56.508 56.287 -0.036 0.000 0.913 151 K CB 0.804 33.262 32.500 -0.070 0.000 1.062 151 K HN 0.648 nan 8.250 nan 0.000 0.485 152 S N -0.402 115.320 115.700 0.038 0.000 2.569 152 S HA -0.064 4.406 4.470 -0.000 0.000 0.274 152 S C 1.344 175.981 174.600 0.061 0.000 1.353 152 S CA 0.230 58.466 58.200 0.060 0.000 1.023 152 S CB 0.510 63.772 63.200 0.105 0.000 0.876 152 S HN 0.589 nan 8.310 nan 0.000 0.540 153 S N 0.892 116.634 115.700 0.069 0.000 2.423 153 S HA -0.158 4.312 4.470 -0.000 0.000 0.231 153 S C 1.517 176.181 174.600 0.107 0.000 1.014 153 S CA 0.728 58.970 58.200 0.069 0.000 0.965 153 S CB -1.009 62.228 63.200 0.063 0.000 0.785 153 S HN 0.802 nan 8.310 nan 0.000 0.495 154 Y N 2.629 122.934 120.300 0.008 0.000 2.070 154 Y HA -0.113 4.437 4.550 -0.000 0.000 0.280 154 Y C 2.452 178.379 175.900 0.044 0.000 1.148 154 Y CA 1.604 59.703 58.100 -0.002 0.000 1.125 154 Y CB -0.787 37.630 38.460 -0.071 0.000 0.975 154 Y HN 0.133 nan 8.280 nan 0.000 0.492 155 V N -0.013 119.976 119.914 0.125 0.000 2.392 155 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 155 V C 2.353 178.499 176.094 0.086 0.000 1.059 155 V CA 1.850 64.227 62.300 0.128 0.000 1.051 155 V CB -0.880 31.050 31.823 0.178 0.000 0.658 155 V HN 0.435 nan 8.190 nan 0.000 0.455 156 L N -0.208 121.044 121.223 0.048 0.000 2.027 156 L HA -0.148 4.192 4.340 -0.000 0.000 0.206 156 L C 2.533 179.511 176.870 0.181 0.000 1.074 156 L CA 2.308 57.194 54.840 0.076 0.000 0.745 156 L CB -0.858 41.210 42.059 0.015 0.000 0.898 156 L HN 0.511 nan 8.230 nan 0.000 0.433 157 C N -0.347 118.998 119.300 0.075 0.000 2.413 157 C HA -0.175 4.285 4.460 -0.000 0.000 0.276 157 C C 2.816 177.824 174.990 0.030 0.000 1.236 157 C CA 1.070 60.115 59.018 0.045 0.000 1.735 157 C CB -0.780 26.952 27.740 -0.013 0.000 2.031 157 C HN 0.463 nan 8.230 nan 0.000 0.474 158 K N -0.269 120.105 120.400 -0.042 0.000 2.148 158 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 158 K C 1.513 178.198 176.600 0.141 0.000 1.050 158 K CA 1.566 57.855 56.287 0.004 0.000 0.942 158 K CB -0.687 31.761 32.500 -0.087 0.000 0.724 158 K HN 0.878 nan 8.250 nan 0.000 0.446 159 W N 0.810 122.120 121.300 0.016 0.000 2.381 159 W HA -0.125 4.535 4.660 -0.000 0.000 0.301 159 W C 1.855 178.394 176.519 0.034 0.000 1.205 159 W CA 1.958 59.333 57.345 0.050 0.000 1.285 159 W CB -0.349 29.099 29.460 -0.020 0.000 1.133 159 W HN 0.034 nan 8.180 nan 0.000 0.521 160 A N 0.792 123.602 122.820 -0.017 0.000 1.858 160 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 160 A C 2.090 179.484 177.584 -0.317 0.000 1.190 160 A CA 1.985 53.826 52.037 -0.327 0.000 0.617 160 A CB -1.218 17.789 19.000 0.013 0.000 0.827 160 A HN 0.395 nan 8.150 nan 0.000 0.443 161 L N -0.654 120.487 121.223 -0.136 0.000 2.079 161 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 161 L C 2.337 179.068 176.870 -0.231 0.000 1.081 161 L CA 1.869 56.626 54.840 -0.139 0.000 0.752 161 L CB -0.611 41.486 42.059 0.063 0.000 0.896 161 L HN 0.510 nan 8.230 nan 0.000 0.433 162 D N -0.362 119.953 120.400 -0.141 0.000 2.084 162 D HA -0.204 4.436 4.640 -0.000 0.000 0.196 162 D C 2.189 178.345 176.300 -0.241 0.000 0.985 162 D CA 0.956 54.890 54.000 -0.110 0.000 0.826 162 D CB 0.164 40.952 40.800 -0.020 0.000 0.978 162 D HN 0.124 nan 8.370 nan 0.000 0.456 163 E N 0.277 120.204 120.200 -0.456 0.000 2.097 163 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 163 E C 1.986 178.366 176.600 -0.366 0.000 1.000 163 E CA 0.824 56.934 56.400 -0.484 0.000 0.804 163 E CB -0.294 28.889 29.700 -0.863 0.000 0.740 163 E HN 0.531 nan 8.360 nan 0.000 0.454 164 Q N 0.062 119.637 119.800 -0.375 0.000 2.050 164 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 164 Q C 2.081 177.817 176.000 -0.441 0.000 0.980 164 Q CA 1.690 57.282 55.803 -0.353 0.000 0.840 164 Q CB -0.095 28.468 28.738 -0.291 0.000 0.898 164 Q HN 0.218 nan 8.270 nan 0.000 0.424 165 A N 1.185 123.745 122.820 -0.433 0.000 1.877 165 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 165 A C 2.073 179.500 177.584 -0.261 0.000 1.186 165 A CA 1.538 53.334 52.037 -0.400 0.000 0.620 165 A CB -0.559 18.267 19.000 -0.290 0.000 0.822 165 A HN 0.381 nan 8.150 nan 0.000 0.443 166 R N -0.558 119.834 120.500 -0.180 0.000 2.105 166 R HA -0.169 4.171 4.340 -0.000 0.000 0.239 166 R C 2.263 178.468 176.300 -0.159 0.000 1.135 166 R CA 1.430 57.458 56.100 -0.120 0.000 0.967 166 R CB -0.383 29.870 30.300 -0.078 0.000 0.861 166 R HN 0.815 nan 8.270 nan 0.000 0.442 167 E N 0.782 120.854 120.200 -0.213 0.000 2.110 167 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 167 E C 1.815 178.282 176.600 -0.221 0.000 0.988 167 E CA 0.991 57.268 56.400 -0.204 0.000 0.804 167 E CB 0.226 29.793 29.700 -0.222 0.000 0.745 167 E HN 0.285 nan 8.360 nan 0.000 0.458 168 Q N 0.080 119.689 119.800 -0.317 0.000 2.119 168 Q HA -0.106 4.234 4.340 -0.000 0.000 0.201 168 Q C 2.149 178.040 176.000 -0.182 0.000 0.972 168 Q CA 1.215 56.828 55.803 -0.316 0.000 0.847 168 Q CB -0.363 28.037 28.738 -0.564 0.000 0.903 168 Q HN 0.349 nan 8.270 nan 0.000 0.433 169 A N 1.595 124.327 122.820 -0.146 0.000 1.851 169 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 169 A C 2.203 179.745 177.584 -0.070 0.000 1.195 169 A CA 1.552 53.544 52.037 -0.075 0.000 0.622 169 A CB -0.615 18.358 19.000 -0.044 0.000 0.831 169 A HN 0.243 nan 8.150 nan 0.000 0.444 170 R N -0.457 119.992 120.500 -0.084 0.000 2.117 170 R HA -0.137 4.203 4.340 -0.000 0.000 0.243 170 R C 0.607 176.865 176.300 -0.070 0.000 1.143 170 R CA 1.514 57.570 56.100 -0.074 0.000 0.968 170 R CB -0.297 29.952 30.300 -0.085 0.000 0.863 170 R HN 0.476 nan 8.270 nan 0.000 0.444 171 N N -0.721 117.928 118.700 -0.085 0.000 2.362 171 N HA 0.062 4.802 4.740 -0.000 0.000 0.204 171 N C 0.446 175.919 175.510 -0.063 0.000 1.166 171 N CA 0.884 53.888 53.050 -0.076 0.000 0.831 171 N CB 1.113 39.544 38.487 -0.093 0.000 1.008 171 N HN 0.411 nan 8.380 nan 0.000 0.472 172 G N -0.137 108.631 108.800 -0.053 0.000 2.141 172 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.231 172 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.231 172 G C -0.317 174.562 174.900 -0.034 0.000 0.984 172 G CA -0.319 44.759 45.100 -0.037 0.000 0.660 172 G HN 0.275 nan 8.290 nan 0.000 0.525 173 L N 1.778 122.974 121.223 -0.045 0.000 2.334 173 L HA 0.664 5.004 4.340 -0.000 0.000 0.277 173 L C -1.727 175.140 176.870 -0.005 0.000 1.075 173 L CA -2.390 52.431 54.840 -0.032 0.000 0.804 173 L CB 0.946 42.971 42.059 -0.056 0.000 1.174 173 L HN -0.065 nan 8.230 nan 0.000 0.438 174 P HA 0.112 nan 4.420 nan 0.000 0.225 174 P C -0.900 176.444 177.300 0.073 0.000 1.813 174 P CA -0.041 63.084 63.100 0.040 0.000 1.013 174 P CB 0.173 31.897 31.700 0.040 0.000 1.961 175 V N 2.690 122.648 119.914 0.073 0.000 2.394 175 V HA 0.244 4.364 4.120 -0.000 0.000 0.282 175 V C 0.506 176.677 176.094 0.128 0.000 1.031 175 V CA -0.573 61.801 62.300 0.124 0.000 0.881 175 V CB 2.109 33.993 31.823 0.101 0.000 0.982 175 V HN 0.073 nan 8.190 nan 0.000 0.451 176 V N 6.407 126.420 119.914 0.165 0.000 2.667 176 V HA 0.541 4.661 4.120 -0.000 0.000 0.308 176 V C -0.201 176.026 176.094 0.221 0.000 1.048 176 V CA -0.611 61.801 62.300 0.187 0.000 0.928 176 V CB 2.095 34.019 31.823 0.168 0.000 1.004 176 V HN 0.655 nan 8.190 nan 0.000 0.444 177 I N 2.913 123.621 120.570 0.230 0.000 2.362 177 I HA 0.601 4.771 4.170 -0.000 0.000 0.289 177 I C 0.579 176.816 176.117 0.200 0.000 0.994 177 I CA -0.241 61.200 61.300 0.235 0.000 1.158 177 I CB 1.710 39.841 38.000 0.219 0.000 1.315 177 I HN 0.730 nan 8.210 nan 0.000 0.451 178 G N 7.236 116.112 108.800 0.127 0.000 2.417 178 G HA2 0.735 4.695 3.960 -0.000 0.000 0.320 178 G HA3 0.735 4.695 3.960 -0.000 0.000 0.320 178 G C -0.652 174.256 174.900 0.013 0.000 1.204 178 G CA -0.363 44.776 45.100 0.065 0.000 0.923 178 G HN 0.547 nan 8.290 nan 0.000 0.466 179 I N 4.761 125.343 120.570 0.021 0.000 2.537 179 I HA 0.260 4.430 4.170 -0.000 0.000 0.276 179 I C -2.231 173.887 176.117 0.003 0.000 1.063 179 I CA -2.044 59.265 61.300 0.016 0.000 1.144 179 I CB 2.477 40.495 38.000 0.030 0.000 1.252 179 I HN 0.285 nan 8.210 nan 0.000 0.480 180 P HA 0.212 nan 4.420 nan 0.000 0.279 180 P C 0.326 177.642 177.300 0.027 0.000 1.252 180 P CA 0.008 63.099 63.100 -0.014 0.000 0.811 180 P CB 1.269 32.944 31.700 -0.041 0.000 1.035 181 G N 1.123 109.945 108.800 0.035 0.000 2.570 181 G HA2 0.180 4.140 3.960 -0.000 0.000 0.276 181 G HA3 0.180 4.140 3.960 -0.000 0.000 0.276 181 G C 0.085 175.027 174.900 0.070 0.000 1.346 181 G CA -0.810 44.325 45.100 0.059 0.000 1.034 181 G HN 0.576 nan 8.290 nan 0.000 0.512 182 M N 0.724 120.379 119.600 0.093 0.000 2.474 182 M HA 0.107 4.587 4.480 -0.000 0.000 0.352 182 M C -0.424 175.908 176.300 0.054 0.000 1.690 182 M CA 0.009 55.365 55.300 0.094 0.000 1.112 182 M CB -0.056 32.610 32.600 0.111 0.000 2.062 182 M HN 0.037 nan 8.290 nan 0.000 0.461 183 V N 7.793 127.727 119.914 0.033 0.000 2.455 183 V HA 0.309 4.429 4.120 -0.000 0.000 0.273 183 V C 0.092 176.178 176.094 -0.012 0.000 1.045 183 V CA -0.249 62.046 62.300 -0.009 0.000 0.976 183 V CB 0.843 32.647 31.823 -0.032 0.000 0.993 183 V HN 0.752 nan 8.190 nan 0.000 0.475 184 L N 4.655 125.859 121.223 -0.033 0.000 2.408 184 L HA 0.971 5.311 4.340 -0.000 0.000 0.268 184 L C 0.382 177.194 176.870 -0.097 0.000 0.986 184 L CA -0.095 54.730 54.840 -0.025 0.000 0.820 184 L CB 2.201 44.275 42.059 0.025 0.000 1.303 184 L HN 0.867 nan 8.230 nan 0.000 0.411 185 G N 1.598 110.316 108.800 -0.137 0.000 2.336 185 G HA2 0.172 4.132 3.960 -0.000 0.000 0.286 185 G HA3 0.172 4.132 3.960 -0.000 0.000 0.286 185 G C -1.742 172.966 174.900 -0.321 0.000 1.269 185 G CA -0.667 44.309 45.100 -0.207 0.000 0.873 185 G HN 0.620 nan 8.290 nan 0.000 0.494 186 E N -0.191 119.818 120.200 -0.319 0.000 2.345 186 E HA 0.611 4.961 4.350 -0.000 0.000 0.259 186 E C 0.256 176.329 176.600 -0.878 0.000 1.117 186 E CA -0.417 55.623 56.400 -0.600 0.000 0.913 186 E CB 1.157 30.636 29.700 -0.369 0.000 1.057 186 E HN 1.149 nan 8.360 nan 0.000 0.432 187 L N -0.721 119.317 121.223 -1.975 0.000 3.754 187 L HA -0.161 4.179 4.340 -0.000 0.000 0.410 187 L C -0.514 175.714 176.870 -1.071 0.000 1.230 187 L CA 0.325 54.181 54.840 -1.640 0.000 0.901 187 L CB -1.700 39.828 42.059 -0.885 0.000 1.982 187 L HN 0.709 nan 8.230 nan 0.000 0.822 188 D N 0.745 120.449 120.400 -1.161 0.000 2.485 188 D HA 0.406 5.046 4.640 -0.000 0.000 0.221 188 D C 1.155 177.429 176.300 -0.043 0.000 1.112 188 D CA -0.377 53.409 54.000 -0.355 0.000 0.911 188 D CB 0.598 41.313 40.800 -0.143 0.000 1.019 188 D HN 0.226 nan 8.370 nan 0.000 0.516 189 I N 1.948 122.561 120.570 0.071 0.000 2.163 189 I HA -0.096 4.074 4.170 -0.000 0.000 0.240 189 I C 2.380 178.725 176.117 0.382 0.000 1.081 189 I CA 0.885 62.394 61.300 0.348 0.000 1.353 189 I CB -0.657 37.512 38.000 0.283 0.000 1.054 189 I HN 0.452 nan 8.210 nan 0.000 0.407 190 G N 2.454 111.391 108.800 0.228 0.000 2.766 190 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.222 190 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.222 190 G C -1.359 173.723 174.900 0.303 0.000 1.225 190 G CA 0.718 45.942 45.100 0.208 0.000 0.784 190 G HN 0.320 nan 8.290 nan 0.000 0.631 191 P HA 0.248 nan 4.420 nan 0.000 0.277 191 P C 0.564 177.911 177.300 0.079 0.000 1.276 191 P CA 0.824 63.990 63.100 0.110 0.000 0.788 191 P CB 0.996 32.669 31.700 -0.045 0.000 1.114 192 T N -4.308 110.290 114.554 0.073 0.000 3.066 192 T HA 0.047 4.397 4.350 -0.000 0.000 0.176 192 T C 1.678 176.407 174.700 0.050 0.000 0.826 192 T CA 0.984 63.116 62.100 0.053 0.000 1.280 192 T CB -1.618 67.279 68.868 0.048 0.000 2.214 192 T HN 0.429 nan 8.240 nan 0.000 0.399 193 T N 0.448 115.036 114.554 0.057 0.000 2.759 193 T HA 0.052 4.402 4.350 -0.000 0.000 0.269 193 T C 2.148 176.896 174.700 0.080 0.000 1.042 193 T CA 1.404 63.542 62.100 0.062 0.000 1.140 193 T CB -1.412 67.492 68.868 0.059 0.000 0.864 193 T HN 0.682 nan 8.240 nan 0.000 0.455 194 G N 0.468 109.344 108.800 0.126 0.000 3.094 194 G HA2 0.043 4.003 3.960 -0.000 0.000 0.208 194 G HA3 0.043 4.003 3.960 -0.000 0.000 0.208 194 G C 1.474 176.380 174.900 0.010 0.000 1.189 194 G CA -0.391 44.825 45.100 0.194 0.000 0.856 194 G HN 0.478 nan 8.290 nan 0.000 0.510 195 R N -0.476 120.014 120.500 -0.018 0.000 2.189 195 R HA -0.032 4.308 4.340 -0.000 0.000 0.223 195 R C 2.429 178.717 176.300 -0.020 0.000 1.092 195 R CA 0.701 56.763 56.100 -0.063 0.000 0.989 195 R CB -0.075 30.211 30.300 -0.023 0.000 0.876 195 R HN 0.366 nan 8.270 nan 0.000 0.457 196 V N 0.795 120.725 119.914 0.027 0.000 2.287 196 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 196 V C 2.145 178.279 176.094 0.066 0.000 1.053 196 V CA 1.764 64.095 62.300 0.052 0.000 1.027 196 V CB -0.424 31.440 31.823 0.068 0.000 0.646 196 V HN 0.269 nan 8.190 nan 0.000 0.447 197 I N 1.185 121.808 120.570 0.090 0.000 2.202 197 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 197 I C 2.802 179.027 176.117 0.179 0.000 1.091 197 I CA 2.038 63.440 61.300 0.170 0.000 1.368 197 I CB -0.614 37.584 38.000 0.329 0.000 1.058 197 I HN 0.526 nan 8.210 nan 0.000 0.410 198 T N -1.043 113.495 114.554 -0.027 0.000 2.857 198 T HA 0.006 4.356 4.350 -0.000 0.000 0.266 198 T C 1.992 176.746 174.700 0.089 0.000 1.048 198 T CA 0.791 62.891 62.100 -0.000 0.000 1.139 198 T CB -0.408 68.242 68.868 -0.365 0.000 0.874 198 T HN 0.290 nan 8.240 nan 0.000 0.455 199 A N 1.954 124.797 122.820 0.038 0.000 1.865 199 A HA 0.074 4.393 4.320 -0.000 0.000 0.217 199 A C 2.395 180.018 177.584 0.066 0.000 1.191 199 A CA 1.550 53.616 52.037 0.048 0.000 0.623 199 A CB -0.980 18.042 19.000 0.037 0.000 0.826 199 A HN 0.565 nan 8.150 nan 0.000 0.444 200 I N -0.332 120.280 120.570 0.069 0.000 2.091 200 I HA -0.278 3.892 4.170 -0.000 0.000 0.239 200 I C 2.773 178.918 176.117 0.047 0.000 1.061 200 I CA 1.426 62.758 61.300 0.053 0.000 1.317 200 I CB -0.869 37.159 38.000 0.048 0.000 1.031 200 I HN 0.422 nan 8.210 nan 0.000 0.401 201 G N 0.842 109.692 108.800 0.085 0.000 2.469 201 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 201 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 201 G C 1.226 176.159 174.900 0.055 0.000 1.136 201 G CA 0.909 46.009 45.100 -0.000 0.000 0.759 201 G HN 0.343 nan 8.290 nan 0.000 0.562 202 N N 0.752 119.534 118.700 0.137 0.000 2.313 202 N HA 0.148 4.888 4.740 -0.000 0.000 0.207 202 N C 1.666 177.207 175.510 0.053 0.000 1.141 202 N CA 0.767 53.881 53.050 0.108 0.000 0.830 202 N CB 0.194 38.751 38.487 0.116 0.000 1.008 202 N HN 0.399 nan 8.380 nan 0.000 0.481 203 G N 0.826 109.645 108.800 0.032 0.000 2.175 203 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.265 203 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.265 203 G C 0.963 175.874 174.900 0.018 0.000 0.979 203 G CA 0.761 45.870 45.100 0.015 0.000 0.663 203 G HN 0.439 nan 8.290 nan 0.000 0.533 204 E N -0.892 119.326 120.200 0.031 0.000 2.042 204 E HA 0.122 4.472 4.350 -0.000 0.000 0.189 204 E C 1.699 178.321 176.600 0.036 0.000 0.974 204 E CA 0.348 56.767 56.400 0.032 0.000 0.806 204 E CB 0.044 29.764 29.700 0.034 0.000 0.769 204 E HN 0.572 nan 8.360 nan 0.000 0.451 205 M N 2.368 121.992 119.600 0.040 0.000 2.821 205 M HA -0.013 4.467 4.480 -0.000 0.000 0.305 205 M C 0.848 177.164 176.300 0.027 0.000 1.466 205 M CA 0.451 55.782 55.300 0.052 0.000 1.526 205 M CB 0.351 32.989 32.600 0.064 0.000 1.321 205 M HN -0.071 nan 8.290 nan 0.000 0.492 206 T N 3.408 117.965 114.554 0.004 0.000 3.067 206 T HA 0.123 4.473 4.350 -0.000 0.000 0.257 206 T C 0.206 174.701 174.700 -0.343 0.000 1.105 206 T CA 0.786 62.803 62.100 -0.138 0.000 1.104 206 T CB 0.066 68.857 68.868 -0.128 0.000 0.925 206 T HN 0.694 nan 8.240 nan 0.000 0.498 207 H N -0.575 118.536 119.070 0.068 0.000 2.985 207 H HA 0.446 5.002 4.556 -0.000 0.000 0.360 207 H C -1.472 173.930 175.328 0.124 0.000 1.221 207 H CA -0.748 55.336 56.048 0.060 0.000 1.121 207 H CB 1.701 31.445 29.762 -0.029 0.000 1.854 207 H HN 0.310 nan 8.280 nan 0.000 0.551 208 Y N -1.640 118.752 120.300 0.153 0.000 2.609 208 Y HA 0.650 5.200 4.550 -0.000 0.000 0.342 208 Y C -1.525 174.421 175.900 0.077 0.000 1.058 208 Y CA -1.063 57.092 58.100 0.091 0.000 1.055 208 Y CB 0.711 39.211 38.460 0.067 0.000 1.292 208 Y HN 0.237 nan 8.280 nan 0.000 0.476 209 V N 2.609 122.595 119.914 0.120 0.000 2.459 209 V HA 0.719 4.839 4.120 -0.000 0.000 0.295 209 V C 0.308 176.521 176.094 0.198 0.000 1.029 209 V CA -0.734 61.580 62.300 0.024 0.000 0.874 209 V CB 1.088 32.930 31.823 0.032 0.000 0.985 209 V HN 1.134 nan 8.190 nan 0.000 0.438 210 A N 3.613 126.509 122.820 0.126 0.000 2.561 210 A HA 0.581 4.901 4.320 -0.000 0.000 0.234 210 A C 0.685 178.349 177.584 0.133 0.000 1.055 210 A CA 0.943 53.099 52.037 0.197 0.000 0.756 210 A CB -0.202 18.863 19.000 0.109 0.000 0.986 210 A HN 1.677 nan 8.150 nan 0.000 0.505 211 G N 1.001 109.873 108.800 0.120 0.000 2.377 211 G HA2 0.486 4.446 3.960 -0.000 0.000 0.297 211 G HA3 0.486 4.446 3.960 -0.000 0.000 0.297 211 G C -1.409 173.512 174.900 0.035 0.000 1.547 211 G CA -0.859 44.278 45.100 0.063 0.000 0.833 211 G HN 0.850 nan 8.290 nan 0.000 0.583 212 Q N -0.022 119.747 119.800 -0.053 0.000 2.245 212 Q HA 0.747 5.087 4.340 -0.000 0.000 0.256 212 Q C -0.176 175.868 176.000 0.073 0.000 0.942 212 Q CA -0.653 55.074 55.803 -0.126 0.000 0.896 212 Q CB 2.842 31.167 28.738 -0.689 0.000 1.272 212 Q HN 0.562 nan 8.270 nan 0.000 0.442 213 R N 1.498 122.183 120.500 0.307 0.000 2.643 213 R HA 0.248 4.588 4.340 -0.000 0.000 0.269 213 R C -1.639 174.834 176.300 0.288 0.000 1.037 213 R CA -0.478 55.773 56.100 0.253 0.000 0.894 213 R CB 1.613 32.019 30.300 0.177 0.000 1.238 213 R HN 0.685 nan 8.270 nan 0.000 0.459 214 N N 3.067 121.883 118.700 0.193 0.000 2.424 214 N HA 0.292 5.032 4.740 -0.000 0.000 0.271 214 N C -1.369 174.197 175.510 0.093 0.000 0.985 214 N CA -0.155 52.964 53.050 0.116 0.000 0.921 214 N CB 1.749 40.287 38.487 0.085 0.000 1.149 214 N HN 0.205 nan 8.380 nan 0.000 0.492 215 V N 5.034 124.998 119.914 0.083 0.000 2.547 215 V HA 0.566 4.686 4.120 -0.000 0.000 0.299 215 V C 0.179 176.301 176.094 0.047 0.000 1.040 215 V CA -0.752 61.596 62.300 0.080 0.000 0.913 215 V CB 1.839 33.725 31.823 0.104 0.000 0.992 215 V HN 0.586 nan 8.190 nan 0.000 0.449 216 I N 2.802 123.388 120.570 0.028 0.000 2.686 216 I HA 0.409 4.579 4.170 -0.000 0.000 0.295 216 I C -0.675 175.428 176.117 -0.023 0.000 1.114 216 I CA -0.566 60.731 61.300 -0.004 0.000 1.038 216 I CB 2.088 40.094 38.000 0.010 0.000 1.238 216 I HN 0.706 nan 8.210 nan 0.000 0.420 217 D N 5.319 125.697 120.400 -0.037 0.000 2.424 217 D HA 0.130 4.770 4.640 -0.000 0.000 0.244 217 D C 0.728 176.927 176.300 -0.168 0.000 1.134 217 D CA 0.363 54.316 54.000 -0.079 0.000 0.881 217 D CB 2.099 42.866 40.800 -0.054 0.000 1.191 217 D HN 0.710 nan 8.370 nan 0.000 0.445 218 A N 4.409 127.048 122.820 -0.303 0.000 1.877 218 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 218 A C 2.185 179.337 177.584 -0.721 0.000 1.186 218 A CA 2.008 53.711 52.037 -0.558 0.000 0.620 218 A CB -0.811 17.703 19.000 -0.811 0.000 0.822 218 A HN 0.722 nan 8.150 nan 0.000 0.443 219 A N 0.003 122.438 122.820 -0.642 0.000 1.908 219 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 219 A C 1.953 179.471 177.584 -0.110 0.000 1.181 219 A CA 1.748 53.620 52.037 -0.275 0.000 0.627 219 A CB -0.556 18.392 19.000 -0.087 0.000 0.818 219 A HN 0.652 nan 8.150 nan 0.000 0.445 220 E N -0.203 119.949 120.200 -0.080 0.000 2.047 220 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 220 E C 2.381 179.015 176.600 0.057 0.000 0.987 220 E CA 0.956 57.388 56.400 0.054 0.000 0.799 220 E CB -0.424 29.336 29.700 0.101 0.000 0.752 220 E HN 0.592 nan 8.360 nan 0.000 0.449 221 A N 1.789 124.583 122.820 -0.043 0.000 1.948 221 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 221 A C 2.503 180.000 177.584 -0.145 0.000 1.177 221 A CA 1.938 53.902 52.037 -0.121 0.000 0.636 221 A CB -1.298 17.635 19.000 -0.112 0.000 0.815 221 A HN 0.358 nan 8.150 nan 0.000 0.449 222 G N -0.679 108.070 108.800 -0.086 0.000 2.440 222 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 222 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 222 G C 1.774 176.640 174.900 -0.057 0.000 1.154 222 G CA 0.929 46.007 45.100 -0.037 0.000 0.767 222 G HN 0.593 nan 8.290 nan 0.000 0.552 223 R N 0.033 120.513 120.500 -0.034 0.000 2.090 223 R HA 0.002 4.342 4.340 -0.000 0.000 0.228 223 R C 2.935 179.173 176.300 -0.102 0.000 1.110 223 R CA 0.853 56.942 56.100 -0.017 0.000 0.973 223 R CB -0.572 29.762 30.300 0.056 0.000 0.869 223 R HN 0.353 nan 8.270 nan 0.000 0.440 224 G N 1.500 110.123 108.800 -0.296 0.000 2.442 224 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.219 224 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.219 224 G C 1.470 176.117 174.900 -0.422 0.000 1.141 224 G CA 0.485 45.142 45.100 -0.739 0.000 0.763 224 G HN 0.107 nan 8.290 nan 0.000 0.554 225 L N -0.414 120.639 121.223 -0.283 0.000 1.994 225 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 225 L C 2.708 179.470 176.870 -0.181 0.000 1.071 225 L CA 0.796 55.519 54.840 -0.196 0.000 0.745 225 L CB -0.587 41.389 42.059 -0.140 0.000 0.892 225 L HN 0.248 nan 8.230 nan 0.000 0.431 226 L N -0.319 120.806 121.223 -0.164 0.000 2.043 226 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 226 L C 2.467 179.223 176.870 -0.191 0.000 1.075 226 L CA 1.890 56.618 54.840 -0.186 0.000 0.752 226 L CB -0.360 41.631 42.059 -0.113 0.000 0.891 226 L HN 0.184 nan 8.230 nan 0.000 0.432 227 M N -1.437 118.067 119.600 -0.159 0.000 2.175 227 M HA -0.128 4.352 4.480 -0.000 0.000 0.264 227 M C 2.269 178.450 176.300 -0.199 0.000 1.063 227 M CA 1.501 56.716 55.300 -0.140 0.000 1.119 227 M CB -0.471 32.075 32.600 -0.089 0.000 1.377 227 M HN 0.460 nan 8.290 nan 0.000 0.415 228 A N 0.434 123.108 122.820 -0.243 0.000 1.902 228 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 228 A C 2.077 179.552 177.584 -0.182 0.000 1.181 228 A CA 1.392 53.261 52.037 -0.280 0.000 0.623 228 A CB -0.811 18.070 19.000 -0.198 0.000 0.818 228 A HN 0.445 nan 8.150 nan 0.000 0.443 229 L N 0.027 121.152 121.223 -0.164 0.000 2.017 229 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 229 L C 2.190 178.973 176.870 -0.146 0.000 1.073 229 L CA 2.466 57.218 54.840 -0.147 0.000 0.745 229 L CB -0.521 41.397 42.059 -0.236 0.000 0.894 229 L HN 0.508 nan 8.230 nan 0.000 0.432 230 E N -0.919 119.171 120.200 -0.183 0.000 2.158 230 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 230 E C 1.911 178.475 176.600 -0.061 0.000 0.982 230 E CA 0.926 57.261 56.400 -0.108 0.000 0.823 230 E CB 0.130 29.774 29.700 -0.092 0.000 0.766 230 E HN 0.518 nan 8.360 nan 0.000 0.468 231 R N -0.218 120.223 120.500 -0.097 0.000 2.453 231 R HA 0.148 4.488 4.340 -0.000 0.000 0.233 231 R C 0.866 177.093 176.300 -0.122 0.000 0.895 231 R CA 0.058 56.104 56.100 -0.088 0.000 1.028 231 R CB 1.011 31.254 30.300 -0.095 0.000 1.255 231 R HN -0.060 nan 8.270 nan 0.000 0.571 232 G N 1.466 110.151 108.800 -0.192 0.000 2.554 232 G HA2 0.065 4.025 3.960 -0.000 0.000 0.238 232 G HA3 0.065 4.025 3.960 -0.000 0.000 0.238 232 G C -0.319 174.647 174.900 0.110 0.000 1.259 232 G CA -0.371 44.630 45.100 -0.165 0.000 0.843 232 G HN 0.128 nan 8.290 nan 0.000 0.582 233 R N 0.354 121.024 120.500 0.284 0.000 2.438 233 R HA 0.125 4.465 4.340 -0.000 0.000 0.287 233 R C -0.168 176.241 176.300 0.182 0.000 1.077 233 R CA -0.564 55.656 56.100 0.200 0.000 1.034 233 R CB 0.802 31.212 30.300 0.183 0.000 0.993 233 R HN 0.336 nan 8.270 nan 0.000 0.459 234 I N 1.961 122.599 120.570 0.112 0.000 2.741 234 I HA -0.039 4.131 4.170 -0.000 0.000 0.288 234 I C 1.570 177.732 176.117 0.076 0.000 1.192 234 I CA 1.297 62.650 61.300 0.088 0.000 1.426 234 I CB 0.166 38.199 38.000 0.055 0.000 1.367 234 I HN 0.973 nan 8.210 nan 0.000 0.563 235 G N 3.134 111.979 108.800 0.075 0.000 2.176 235 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.253 235 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.253 235 G C 0.214 175.146 174.900 0.054 0.000 0.979 235 G CA -0.343 44.785 45.100 0.047 0.000 0.641 235 G HN 0.535 nan 8.290 nan 0.000 0.530 236 E N 0.408 120.649 120.200 0.069 0.000 2.248 236 E HA 0.531 4.881 4.350 -0.000 0.000 0.272 236 E C 0.681 177.229 176.600 -0.085 0.000 1.008 236 E CA -0.612 55.765 56.400 -0.039 0.000 0.856 236 E CB 0.900 30.518 29.700 -0.135 0.000 1.120 236 E HN 0.489 nan 8.360 nan 0.000 0.397 237 R N 1.340 121.717 120.500 -0.206 0.000 2.536 237 R HA 0.460 4.800 4.340 -0.000 0.000 0.279 237 R C -0.615 175.403 176.300 -0.470 0.000 1.001 237 R CA -0.533 55.468 56.100 -0.165 0.000 1.027 237 R CB 0.737 30.980 30.300 -0.094 0.000 1.096 237 R HN 0.459 nan 8.270 nan 0.000 0.502 238 Y N 1.365 121.681 120.300 0.026 0.000 2.322 238 Y HA 0.261 4.811 4.550 -0.000 0.000 0.324 238 Y C -0.194 175.703 175.900 -0.006 0.000 1.027 238 Y CA -0.660 57.449 58.100 0.015 0.000 1.179 238 Y CB 1.412 39.872 38.460 0.000 0.000 1.136 238 Y HN 0.298 nan 8.280 nan 0.000 0.449 239 L N 5.181 126.476 121.223 0.120 0.000 2.410 239 L HA 0.235 4.575 4.340 -0.000 0.000 0.273 239 L C -0.492 176.439 176.870 0.103 0.000 1.144 239 L CA 0.045 54.935 54.840 0.084 0.000 0.863 239 L CB 0.347 42.447 42.059 0.069 0.000 1.140 239 L HN 0.518 nan 8.230 nan 0.000 0.463 240 L N 4.492 125.737 121.223 0.036 0.000 2.301 240 L HA 0.423 4.763 4.340 -0.000 0.000 0.278 240 L C 0.232 177.166 176.870 0.106 0.000 1.022 240 L CA -0.370 54.465 54.840 -0.009 0.000 0.854 240 L CB 1.153 43.044 42.059 -0.280 0.000 1.226 240 L HN 0.627 nan 8.230 nan 0.000 0.429 241 T N -1.278 113.413 114.554 0.228 0.000 2.932 241 T HA 0.793 5.143 4.350 -0.000 0.000 0.289 241 T C 0.363 175.103 174.700 0.067 0.000 1.039 241 T CA -0.078 62.091 62.100 0.115 0.000 1.024 241 T CB 2.593 71.508 68.868 0.080 0.000 1.090 241 T HN 0.460 nan 8.240 nan 0.000 0.496 242 G N 0.007 108.770 108.800 -0.061 0.000 2.449 242 G HA2 0.425 4.385 3.960 -0.000 0.000 0.192 242 G HA3 0.425 4.385 3.960 -0.000 0.000 0.192 242 G C -0.812 173.798 174.900 -0.484 0.000 1.776 242 G CA -0.434 44.498 45.100 -0.280 0.000 0.699 242 G HN 0.841 nan 8.290 nan 0.000 0.745 243 H N 0.614 119.667 119.070 -0.030 0.000 2.589 243 H HA 0.449 5.005 4.556 -0.000 0.000 0.351 243 H C -0.795 174.451 175.328 -0.137 0.000 1.074 243 H CA -0.919 55.079 56.048 -0.084 0.000 1.203 243 H CB 1.498 31.220 29.762 -0.067 0.000 1.558 243 H HN 0.107 nan 8.280 nan 0.000 0.522 244 N N 2.526 121.112 118.700 -0.190 0.000 2.488 244 N HA 0.228 4.968 4.740 -0.000 0.000 0.274 244 N C -1.127 174.109 175.510 -0.457 0.000 1.111 244 N CA -0.219 52.492 53.050 -0.567 0.000 0.974 244 N CB 1.334 39.034 38.487 -1.311 0.000 1.089 244 N HN 0.273 nan 8.380 nan 0.000 0.465 245 L N 1.880 123.049 121.223 -0.090 0.000 2.493 245 L HA 0.239 4.579 4.340 -0.000 0.000 0.265 245 L C -0.344 176.718 176.870 0.319 0.000 0.954 245 L CA -0.532 54.373 54.840 0.107 0.000 0.844 245 L CB 1.789 43.897 42.059 0.081 0.000 1.302 245 L HN 0.356 nan 8.230 nan 0.000 0.405 246 E N 3.935 124.277 120.200 0.237 0.000 2.373 246 E HA 0.111 4.461 4.350 -0.000 0.000 0.267 246 E C 0.785 177.421 176.600 0.060 0.000 1.032 246 E CA -0.302 56.197 56.400 0.166 0.000 0.889 246 E CB 0.943 30.714 29.700 0.118 0.000 0.984 246 E HN 0.540 nan 8.360 nan 0.000 0.425 247 M N 1.345 120.971 119.600 0.044 0.000 2.279 247 M HA -0.160 4.320 4.480 -0.000 0.000 0.264 247 M C 1.890 177.986 176.300 -0.340 0.000 1.062 247 M CA 1.131 56.403 55.300 -0.047 0.000 1.099 247 M CB -0.989 31.655 32.600 0.074 0.000 1.394 247 M HN 0.603 nan 8.290 nan 0.000 0.426 248 A N 0.547 123.140 122.820 -0.379 0.000 1.883 248 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 248 A C 1.858 179.247 177.584 -0.325 0.000 1.186 248 A CA 2.060 53.744 52.037 -0.589 0.000 0.624 248 A CB -0.617 18.299 19.000 -0.141 0.000 0.822 248 A HN 0.439 nan 8.150 nan 0.000 0.444 249 D N -0.787 119.521 120.400 -0.153 0.000 2.183 249 D HA -0.047 4.593 4.640 -0.000 0.000 0.205 249 D C 1.890 178.137 176.300 -0.088 0.000 0.962 249 D CA 1.011 54.957 54.000 -0.091 0.000 0.849 249 D CB -0.336 40.440 40.800 -0.040 0.000 0.978 249 D HN 0.347 nan 8.370 nan 0.000 0.488 250 L N 1.100 122.275 121.223 -0.078 0.000 2.017 250 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 250 L C 2.225 179.053 176.870 -0.070 0.000 1.073 250 L CA 1.721 56.530 54.840 -0.050 0.000 0.745 250 L CB -0.978 41.073 42.059 -0.012 0.000 0.894 250 L HN -0.095 nan 8.230 nan 0.000 0.432 251 T N -0.458 114.011 114.554 -0.142 0.000 2.720 251 T HA -0.250 4.100 4.350 -0.000 0.000 0.268 251 T C 2.076 176.713 174.700 -0.105 0.000 1.037 251 T CA 1.856 63.868 62.100 -0.147 0.000 1.144 251 T CB -0.209 68.453 68.868 -0.344 0.000 0.864 251 T HN 0.347 nan 8.240 nan 0.000 0.444 252 R N 0.151 120.577 120.500 -0.125 0.000 2.119 252 R HA 0.039 4.379 4.340 -0.000 0.000 0.222 252 R C 2.520 178.790 176.300 -0.050 0.000 1.088 252 R CA 0.690 56.744 56.100 -0.077 0.000 0.984 252 R CB 0.090 30.344 30.300 -0.075 0.000 0.884 252 R HN 0.216 nan 8.270 nan 0.000 0.447 253 R N 0.380 120.851 120.500 -0.049 0.000 2.073 253 R HA -0.048 4.292 4.340 -0.000 0.000 0.229 253 R C 2.307 178.595 176.300 -0.021 0.000 1.120 253 R CA 1.041 57.120 56.100 -0.036 0.000 0.967 253 R CB -0.561 29.715 30.300 -0.041 0.000 0.862 253 R HN 0.291 nan 8.270 nan 0.000 0.436 254 I N 1.238 121.802 120.570 -0.011 0.000 2.163 254 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 254 I C 2.690 178.805 176.117 -0.004 0.000 1.085 254 I CA 1.445 62.752 61.300 0.012 0.000 1.347 254 I CB -0.543 37.478 38.000 0.035 0.000 1.044 254 I HN 0.112 nan 8.210 nan 0.000 0.408 255 A N 0.583 123.394 122.820 -0.015 0.000 1.873 255 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 255 A C 2.211 179.777 177.584 -0.030 0.000 1.193 255 A CA 2.133 54.155 52.037 -0.024 0.000 0.629 255 A CB -0.754 18.232 19.000 -0.023 0.000 0.826 255 A HN 0.473 nan 8.150 nan 0.000 0.447 256 E N -0.323 119.860 120.200 -0.027 0.000 2.077 256 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 256 E C 1.950 178.533 176.600 -0.028 0.000 0.989 256 E CA 1.202 57.586 56.400 -0.027 0.000 0.800 256 E CB -0.285 29.400 29.700 -0.025 0.000 0.746 256 E HN 0.641 nan 8.360 nan 0.000 0.452 257 L N 0.332 121.540 121.223 -0.025 0.000 2.141 257 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 257 L C 2.114 178.959 176.870 -0.041 0.000 1.094 257 L CA 0.722 55.549 54.840 -0.022 0.000 0.763 257 L CB -0.160 41.896 42.059 -0.006 0.000 0.908 257 L HN 0.160 nan 8.230 nan 0.000 0.437 258 L N -0.300 120.887 121.223 -0.060 0.000 2.599 258 L HA 0.132 4.472 4.340 -0.000 0.000 0.230 258 L C 1.296 178.103 176.870 -0.105 0.000 1.141 258 L CA 0.387 55.156 54.840 -0.118 0.000 0.877 258 L CB -0.457 41.506 42.059 -0.159 0.000 1.009 258 L HN 0.450 nan 8.230 nan 0.000 0.447 259 G N 0.181 108.941 108.800 -0.067 0.000 2.221 259 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.265 259 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.265 259 G C 0.095 174.964 174.900 -0.052 0.000 1.041 259 G CA -0.023 45.045 45.100 -0.054 0.000 0.807 259 G HN 0.370 nan 8.290 nan 0.000 0.502 260 Q N -0.589 119.181 119.800 -0.050 0.000 2.378 260 Q HA 0.566 4.906 4.340 -0.000 0.000 0.276 260 Q C -2.432 173.550 176.000 -0.031 0.000 1.083 260 Q CA -1.757 54.020 55.803 -0.043 0.000 0.856 260 Q CB 2.153 30.861 28.738 -0.050 0.000 1.383 260 Q HN 0.272 nan 8.270 nan 0.000 0.458 261 P HA 0.211 nan 4.420 nan 0.000 0.278 261 P C -1.129 176.161 177.300 -0.017 0.000 1.238 261 P CA -0.289 62.799 63.100 -0.021 0.000 0.794 261 P CB 0.479 32.165 31.700 -0.023 0.000 0.955 262 A N 4.704 127.519 122.820 -0.008 0.000 2.488 262 A HA 0.370 4.690 4.320 -0.000 0.000 0.249 262 A C -2.007 175.591 177.584 0.023 0.000 1.083 262 A CA -1.031 51.007 52.037 0.003 0.000 0.768 262 A CB -1.309 17.696 19.000 0.009 0.000 1.017 262 A HN 0.404 nan 8.150 nan 0.000 0.496 263 P HA 0.085 nan 4.420 nan 0.000 0.266 263 P C -0.414 177.034 177.300 0.246 0.000 1.195 263 P CA 0.212 63.367 63.100 0.092 0.000 0.768 263 P CB 0.450 32.255 31.700 0.175 0.000 0.838 264 Q N 3.752 123.610 119.800 0.097 0.000 2.227 264 Q HA 0.376 4.716 4.340 -0.000 0.000 0.245 264 Q C -2.229 173.791 176.000 0.034 0.000 0.926 264 Q CA -2.204 53.695 55.803 0.159 0.000 0.895 264 Q CB -0.191 28.612 28.738 0.108 0.000 1.230 264 Q HN 0.308 nan 8.270 nan 0.000 0.450 265 P HA 0.191 nan 4.420 nan 0.000 0.271 265 P C -0.719 176.372 177.300 -0.348 0.000 1.218 265 P CA -0.055 62.621 63.100 -0.706 0.000 0.780 265 P CB 0.619 32.136 31.700 -0.305 0.000 0.901 266 M N 1.749 121.102 119.600 -0.411 0.000 2.259 266 M HA 0.287 4.767 4.480 -0.000 0.000 0.304 266 M C -0.002 176.185 176.300 -0.188 0.000 1.019 266 M CA -0.715 54.433 55.300 -0.253 0.000 0.922 266 M CB 1.843 34.300 32.600 -0.238 0.000 1.600 266 M HN 0.279 nan 8.290 nan 0.000 0.433 267 S N 2.740 118.359 115.700 -0.136 0.000 2.566 267 S HA 0.025 4.495 4.470 -0.000 0.000 0.280 267 S C 0.902 175.460 174.600 -0.070 0.000 1.343 267 S CA -0.155 57.992 58.200 -0.088 0.000 1.036 267 S CB 0.759 63.917 63.200 -0.069 0.000 0.866 267 S HN 0.860 nan 8.310 nan 0.000 0.526 268 M N 4.978 124.552 119.600 -0.045 0.000 2.156 268 M HA 0.137 4.617 4.480 -0.000 0.000 0.264 268 M C 2.011 178.294 176.300 -0.027 0.000 1.067 268 M CA 2.151 57.434 55.300 -0.028 0.000 1.131 268 M CB -1.313 31.279 32.600 -0.013 0.000 1.368 268 M HN 0.834 nan 8.290 nan 0.000 0.416 269 A N -0.413 122.390 122.820 -0.028 0.000 1.933 269 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 269 A C 2.276 179.840 177.584 -0.033 0.000 1.175 269 A CA 2.003 54.024 52.037 -0.026 0.000 0.628 269 A CB -0.800 18.185 19.000 -0.024 0.000 0.814 269 A HN 0.609 nan 8.150 nan 0.000 0.444 270 M N -0.910 118.662 119.600 -0.047 0.000 2.476 270 M HA 0.019 4.499 4.480 -0.000 0.000 0.262 270 M C 2.078 178.345 176.300 -0.055 0.000 1.079 270 M CA 1.002 56.267 55.300 -0.058 0.000 1.104 270 M CB -0.088 32.461 32.600 -0.084 0.000 1.409 270 M HN 0.475 nan 8.290 nan 0.000 0.467 271 A N 0.149 122.941 122.820 -0.047 0.000 1.874 271 A HA -0.082 4.238 4.320 -0.000 0.000 0.214 271 A C 2.048 179.618 177.584 -0.025 0.000 1.189 271 A CA 1.172 53.187 52.037 -0.036 0.000 0.615 271 A CB -0.370 18.614 19.000 -0.028 0.000 0.830 271 A HN 0.429 nan 8.150 nan 0.000 0.443 272 R N -0.287 120.201 120.500 -0.020 0.000 2.092 272 R HA -0.024 4.316 4.340 -0.000 0.000 0.231 272 R C 2.315 178.605 176.300 -0.016 0.000 1.119 272 R CA 1.132 57.224 56.100 -0.014 0.000 0.970 272 R CB -0.414 29.880 30.300 -0.011 0.000 0.864 272 R HN 0.490 nan 8.270 nan 0.000 0.440 273 A N 0.652 123.459 122.820 -0.021 0.000 2.070 273 A HA -0.105 4.214 4.320 -0.000 0.000 0.220 273 A C 2.014 179.585 177.584 -0.021 0.000 1.159 273 A CA 1.075 53.099 52.037 -0.021 0.000 0.656 273 A CB -0.319 18.665 19.000 -0.026 0.000 0.800 273 A HN 0.206 nan 8.150 nan 0.000 0.453 274 L N -1.348 119.860 121.223 -0.024 0.000 2.127 274 L HA -0.048 4.292 4.340 -0.000 0.000 0.203 274 L C 3.066 179.927 176.870 -0.015 0.000 1.080 274 L CA 0.787 55.614 54.840 -0.021 0.000 0.768 274 L CB -0.471 41.573 42.059 -0.025 0.000 0.924 274 L HN 0.402 nan 8.230 nan 0.000 0.444 275 A N -0.290 122.522 122.820 -0.014 0.000 1.948 275 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 275 A C 2.295 179.874 177.584 -0.008 0.000 1.177 275 A CA 2.564 54.595 52.037 -0.009 0.000 0.636 275 A CB -0.905 18.090 19.000 -0.008 0.000 0.815 275 A HN 0.409 nan 8.150 nan 0.000 0.449 276 T N -0.219 114.329 114.554 -0.009 0.000 2.857 276 T HA -0.014 4.336 4.350 -0.000 0.000 0.266 276 T C 1.668 176.363 174.700 -0.008 0.000 1.048 276 T CA 1.252 63.347 62.100 -0.008 0.000 1.139 276 T CB -0.248 68.615 68.868 -0.009 0.000 0.874 276 T HN 0.225 nan 8.240 nan 0.000 0.455 277 L N 1.439 122.656 121.223 -0.010 0.000 2.131 277 L HA 0.096 4.436 4.340 -0.000 0.000 0.210 277 L C 2.737 179.603 176.870 -0.007 0.000 1.092 277 L CA 1.434 56.269 54.840 -0.009 0.000 0.759 277 L CB -1.370 40.683 42.059 -0.011 0.000 0.903 277 L HN 0.331 nan 8.230 nan 0.000 0.435 278 G N -0.662 108.134 108.800 -0.007 0.000 2.491 278 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.218 278 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.218 278 G C 1.810 176.708 174.900 -0.004 0.000 1.180 278 G CA 0.908 46.005 45.100 -0.005 0.000 0.774 278 G HN 0.292 nan 8.290 nan 0.000 0.562 279 R N -0.264 120.233 120.500 -0.004 0.000 2.133 279 R HA -0.019 4.321 4.340 -0.000 0.000 0.247 279 R C 1.264 177.562 176.300 -0.002 0.000 1.151 279 R CA 0.353 56.451 56.100 -0.003 0.000 0.971 279 R CB -0.547 29.752 30.300 -0.003 0.000 0.866 279 R HN 0.309 nan 8.270 nan 0.000 0.447 298 V N 0.193 120.131 119.914 0.041 0.000 3.623 298 V HA 0.071 4.191 4.120 -0.000 0.000 0.271 298 V C 1.780 177.895 176.094 0.034 0.000 1.248 298 V CA 0.753 63.099 62.300 0.077 0.000 1.156 298 V CB -0.530 31.323 31.823 0.050 0.000 0.870 298 V HN 0.245 nan 8.190 nan 0.000 0.453 299 M N 1.750 121.354 119.600 0.007 0.000 2.460 299 M HA 0.289 4.769 4.480 -0.000 0.000 0.263 299 M C 1.298 177.638 176.300 0.067 0.000 1.071 299 M CA 1.480 56.788 55.300 0.013 0.000 1.096 299 M CB -0.475 32.127 32.600 0.004 0.000 1.408 299 M HN 0.580 nan 8.290 nan 0.000 0.463 300 A N -0.773 122.098 122.820 0.085 0.000 3.339 300 A HA 0.665 4.985 4.320 -0.000 0.000 0.219 300 A C 0.874 178.520 177.584 0.103 0.000 0.974 300 A CA -0.274 51.825 52.037 0.102 0.000 1.050 300 A CB -0.685 18.369 19.000 0.091 0.000 1.271 300 A HN 0.345 nan 8.150 nan 0.000 0.565 301 G N -0.135 108.760 108.800 0.159 0.000 3.690 301 G HA2 0.465 4.425 3.960 -0.000 0.000 0.283 301 G HA3 0.465 4.425 3.960 -0.000 0.000 0.283 301 G C 0.543 175.550 174.900 0.178 0.000 1.057 301 G CA 0.495 45.698 45.100 0.172 0.000 0.821 301 G HN 0.850 nan 8.290 nan 0.000 0.526 302 G N -0.184 108.694 108.800 0.131 0.000 2.528 302 G HA2 0.562 4.521 3.960 -0.000 0.000 0.289 302 G HA3 0.562 4.521 3.960 -0.000 0.000 0.289 302 G C -0.196 174.663 174.900 -0.069 0.000 1.192 302 G CA -0.513 44.574 45.100 -0.022 0.000 0.921 302 G HN 0.532 nan 8.290 nan 0.000 0.512 303 Q N -1.228 118.510 119.800 -0.103 0.000 2.587 303 Q HA 0.592 4.932 4.340 -0.000 0.000 0.293 303 Q C -1.318 174.730 176.000 0.080 0.000 1.083 303 Q CA -0.977 54.778 55.803 -0.080 0.000 0.792 303 Q CB 1.467 30.155 28.738 -0.083 0.000 1.484 303 Q HN 0.286 nan 8.270 nan 0.000 0.446 304 F N 0.684 120.621 119.950 -0.020 0.000 2.450 304 F HA 0.381 4.908 4.527 -0.000 0.000 0.339 304 F C 0.177 175.967 175.800 -0.016 0.000 1.146 304 F CA -0.911 57.083 58.000 -0.011 0.000 1.267 304 F CB 0.360 39.354 39.000 -0.009 0.000 1.178 304 F HN 0.339 nan 8.300 nan 0.000 0.585 305 L N 2.041 123.373 121.223 0.182 0.000 2.362 305 L HA 0.369 4.709 4.340 -0.000 0.000 0.271 305 L C -0.684 176.233 176.870 0.078 0.000 1.002 305 L CA -1.038 53.860 54.840 0.098 0.000 0.818 305 L CB 2.015 44.114 42.059 0.067 0.000 1.298 305 L HN 0.370 nan 8.230 nan 0.000 0.420 306 D N 1.227 121.679 120.400 0.087 0.000 2.274 306 D HA 0.283 4.923 4.640 -0.000 0.000 0.239 306 D C 0.714 177.065 176.300 0.084 0.000 1.104 306 D CA -0.200 53.845 54.000 0.076 0.000 0.840 306 D CB 2.115 42.976 40.800 0.101 0.000 1.100 306 D HN 0.675 nan 8.370 nan 0.000 0.477 307 G N 3.290 112.134 108.800 0.073 0.000 3.233 307 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.227 307 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.227 307 G C 1.360 176.333 174.900 0.121 0.000 1.175 307 G CA -0.166 45.002 45.100 0.115 0.000 0.781 307 G HN 0.425 nan 8.290 nan 0.000 0.542 308 R N 0.209 120.757 120.500 0.081 0.000 2.081 308 R HA 0.004 4.344 4.340 -0.000 0.000 0.235 308 R C 2.385 178.752 176.300 0.111 0.000 1.131 308 R CA 1.402 57.542 56.100 0.067 0.000 0.960 308 R CB -0.086 30.231 30.300 0.029 0.000 0.856 308 R HN 0.288 nan 8.270 nan 0.000 0.436 309 K N 0.647 121.127 120.400 0.134 0.000 2.009 309 K HA -0.151 4.169 4.320 -0.000 0.000 0.210 309 K C 2.092 178.865 176.600 0.289 0.000 1.049 309 K CA 1.574 57.970 56.287 0.182 0.000 0.929 309 K CB -0.169 32.414 32.500 0.139 0.000 0.714 309 K HN 0.169 nan 8.250 nan 0.000 0.440 310 A N 1.563 124.579 122.820 0.328 0.000 1.908 310 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 310 A C 2.178 179.928 177.584 0.276 0.000 1.181 310 A CA 1.841 54.073 52.037 0.325 0.000 0.627 310 A CB -0.660 18.555 19.000 0.359 0.000 0.818 310 A HN 0.441 nan 8.150 nan 0.000 0.445 311 R N -0.225 120.429 120.500 0.257 0.000 2.070 311 R HA -0.164 4.176 4.340 -0.000 0.000 0.233 311 R C 2.089 178.489 176.300 0.166 0.000 1.137 311 R CA 1.890 58.127 56.100 0.228 0.000 0.945 311 R CB -0.289 30.091 30.300 0.134 0.000 0.845 311 R HN 0.699 nan 8.270 nan 0.000 0.430 312 E N -0.258 120.018 120.200 0.128 0.000 2.072 312 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 312 E C 1.998 178.661 176.600 0.104 0.000 0.982 312 E CA 1.218 57.677 56.400 0.097 0.000 0.803 312 E CB 0.085 29.832 29.700 0.078 0.000 0.755 312 E HN 0.502 nan 8.360 nan 0.000 0.453 313 E N 0.507 120.786 120.200 0.133 0.000 2.060 313 E HA -0.030 4.320 4.350 -0.000 0.000 0.189 313 E C 2.142 178.767 176.600 0.041 0.000 0.974 313 E CA 0.618 57.084 56.400 0.111 0.000 0.808 313 E CB 0.145 29.970 29.700 0.209 0.000 0.768 313 E HN 0.220 nan 8.360 nan 0.000 0.453 314 L N -0.484 120.756 121.223 0.028 0.000 2.477 314 L HA 0.222 4.562 4.340 -0.000 0.000 0.220 314 L C 1.511 178.419 176.870 0.062 0.000 1.106 314 L CA 0.459 55.288 54.840 -0.019 0.000 0.851 314 L CB 0.019 42.027 42.059 -0.086 0.000 0.994 314 L HN 0.291 nan 8.230 nan 0.000 0.462 315 G N 0.733 109.601 108.800 0.114 0.000 2.148 315 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.254 315 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.254 315 G C 0.074 175.053 174.900 0.133 0.000 0.981 315 G CA 0.047 45.224 45.100 0.127 0.000 0.670 315 G HN 0.273 nan 8.290 nan 0.000 0.528 316 F N 1.501 121.475 119.950 0.040 0.000 2.394 316 F HA 0.721 5.248 4.527 -0.000 0.000 0.340 316 F C 0.063 175.941 175.800 0.131 0.000 1.105 316 F CA -1.009 56.976 58.000 -0.025 0.000 1.124 316 F CB 0.580 39.555 39.000 -0.041 0.000 1.145 316 F HN 0.430 nan 8.300 nan 0.000 0.505 317 F N 2.164 121.351 119.950 -1.271 0.000 2.744 317 F HA 0.435 4.962 4.527 -0.000 0.000 0.311 317 F C -1.239 173.964 175.800 -0.996 0.000 1.144 317 F CA -1.310 56.050 58.000 -1.067 0.000 0.938 317 F CB 0.315 39.074 39.000 -0.402 0.000 1.292 317 F HN 0.349 nan 8.300 nan 0.000 0.444 318 S N -0.026 115.409 115.700 -0.441 0.000 2.565 318 S HA 0.518 4.988 4.470 -0.000 0.000 0.276 318 S C 0.594 175.138 174.600 -0.093 0.000 1.326 318 S CA 0.415 58.441 58.200 -0.291 0.000 1.045 318 S CB 0.651 63.720 63.200 -0.218 0.000 0.918 318 S HN 1.087 nan 8.310 nan 0.000 0.505 319 T N 0.154 114.638 114.554 -0.116 0.000 3.058 319 T HA 0.234 4.584 4.350 -0.000 0.000 0.278 319 T C 0.238 174.940 174.700 0.003 0.000 0.974 319 T CA -0.276 61.812 62.100 -0.020 0.000 0.893 319 T CB -0.066 68.766 68.868 -0.059 0.000 1.138 319 T HN 0.505 nan 8.240 nan 0.000 0.529 320 T N 3.285 117.838 114.554 -0.001 0.000 2.817 320 T HA 0.685 5.035 4.350 -0.000 0.000 0.293 320 T C 0.503 175.275 174.700 0.120 0.000 0.964 320 T CA -0.458 61.663 62.100 0.034 0.000 1.085 320 T CB 1.121 69.995 68.868 0.011 0.000 0.921 320 T HN 0.545 nan 8.240 nan 0.000 0.502 321 A N 2.857 125.726 122.820 0.082 0.000 2.498 321 A HA 0.241 4.561 4.320 -0.000 0.000 0.239 321 A C 1.537 179.158 177.584 0.062 0.000 1.068 321 A CA -0.480 51.592 52.037 0.059 0.000 0.766 321 A CB -0.127 18.875 19.000 0.004 0.000 1.003 321 A HN 0.871 nan 8.150 nan 0.000 0.497 322 L N 1.391 122.575 121.223 -0.065 0.000 2.127 322 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 322 L C 1.483 178.330 176.870 -0.039 0.000 1.089 322 L CA 2.375 57.165 54.840 -0.082 0.000 0.757 322 L CB -0.616 41.221 42.059 -0.370 0.000 0.899 322 L HN 0.786 nan 8.230 nan 0.000 0.434 323 D N -0.400 119.968 120.400 -0.054 0.000 2.144 323 D HA -0.158 4.482 4.640 -0.000 0.000 0.200 323 D C 1.809 178.106 176.300 -0.005 0.000 0.978 323 D CA 1.313 55.297 54.000 -0.028 0.000 0.833 323 D CB -0.132 40.649 40.800 -0.033 0.000 0.961 323 D HN 0.468 nan 8.370 nan 0.000 0.470 324 D N -0.182 120.217 120.400 -0.001 0.000 2.144 324 D HA -0.092 4.548 4.640 -0.000 0.000 0.199 324 D C 1.734 178.037 176.300 0.007 0.000 0.984 324 D CA 1.034 55.038 54.000 0.005 0.000 0.834 324 D CB 0.004 40.807 40.800 0.006 0.000 0.955 324 D HN 0.199 nan 8.370 nan 0.000 0.465 325 T N 1.686 116.248 114.554 0.012 0.000 2.732 325 T HA -0.044 4.306 4.350 -0.000 0.000 0.261 325 T C 2.312 177.016 174.700 0.007 0.000 1.040 325 T CA 0.470 62.572 62.100 0.003 0.000 1.145 325 T CB -0.266 68.615 68.868 0.022 0.000 0.866 325 T HN 0.099 nan 8.240 nan 0.000 0.427 326 L N 0.529 121.766 121.223 0.024 0.000 2.127 326 L HA -0.047 4.293 4.340 -0.000 0.000 0.211 326 L C 2.458 179.362 176.870 0.056 0.000 1.089 326 L CA 1.056 55.923 54.840 0.045 0.000 0.757 326 L CB -0.656 41.427 42.059 0.041 0.000 0.899 326 L HN 0.237 nan 8.230 nan 0.000 0.434 327 L N -0.692 120.553 121.223 0.037 0.000 2.156 327 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 327 L C 2.847 179.745 176.870 0.048 0.000 1.095 327 L CA 0.936 55.803 54.840 0.045 0.000 0.770 327 L CB -0.300 41.776 42.059 0.028 0.000 0.914 327 L HN 0.211 nan 8.230 nan 0.000 0.439 328 R N -0.341 120.172 120.500 0.021 0.000 2.093 328 R HA -0.074 4.266 4.340 -0.000 0.000 0.224 328 R C 2.337 178.630 176.300 -0.012 0.000 1.101 328 R CA 1.064 57.170 56.100 0.010 0.000 0.979 328 R CB -0.101 30.190 30.300 -0.015 0.000 0.877 328 R HN 0.314 nan 8.270 nan 0.000 0.441 329 A N 1.357 124.141 122.820 -0.060 0.000 1.858 329 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 329 A C 2.105 179.630 177.584 -0.099 0.000 1.190 329 A CA 1.374 53.291 52.037 -0.200 0.000 0.617 329 A CB -0.630 18.302 19.000 -0.115 0.000 0.827 329 A HN 0.297 nan 8.150 nan 0.000 0.443 330 I N 0.015 120.680 120.570 0.159 0.000 2.145 330 I HA -0.322 3.848 4.170 -0.000 0.000 0.244 330 I C 1.956 178.275 176.117 0.337 0.000 1.075 330 I CA 1.827 63.352 61.300 0.375 0.000 1.332 330 I CB -0.467 37.693 38.000 0.267 0.000 1.033 330 I HN 0.309 nan 8.210 nan 0.000 0.410 331 D N -0.466 120.043 120.400 0.182 0.000 2.117 331 D HA -0.219 4.421 4.640 -0.000 0.000 0.198 331 D C 1.674 178.045 176.300 0.119 0.000 0.982 331 D CA 1.030 55.119 54.000 0.148 0.000 0.828 331 D CB -0.368 40.489 40.800 0.095 0.000 0.967 331 D HN 0.432 nan 8.370 nan 0.000 0.464 332 W N 0.769 122.000 121.300 -0.115 0.000 2.335 332 W HA -0.235 4.425 4.660 -0.000 0.000 0.311 332 W C 1.948 178.393 176.519 -0.123 0.000 1.213 332 W CA 1.316 58.550 57.345 -0.185 0.000 1.274 332 W CB -0.473 28.774 29.460 -0.355 0.000 1.148 332 W HN -0.160 nan 8.180 nan 0.000 0.498 333 F N 0.177 120.186 119.950 0.098 0.000 2.171 333 F HA -0.127 4.400 4.527 -0.000 0.000 0.300 333 F C 2.624 178.313 175.800 -0.185 0.000 1.090 333 F CA 1.945 59.820 58.000 -0.208 0.000 1.293 333 F CB -1.444 37.286 39.000 -0.450 0.000 1.013 333 F HN -0.126 nan 8.300 nan 0.000 0.486 334 R N 0.441 121.067 120.500 0.209 0.000 2.066 334 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 334 R C 1.835 178.178 176.300 0.071 0.000 1.131 334 R CA 1.712 57.974 56.100 0.270 0.000 0.955 334 R CB -0.318 30.204 30.300 0.371 0.000 0.851 334 R HN 0.132 nan 8.270 nan 0.000 0.432 335 D N 0.172 120.549 120.400 -0.038 0.000 2.218 335 D HA -0.126 4.514 4.640 -0.000 0.000 0.204 335 D C 0.657 176.853 176.300 -0.174 0.000 0.976 335 D CA 1.243 55.175 54.000 -0.113 0.000 0.853 335 D CB -0.224 40.475 40.800 -0.169 0.000 0.939 335 D HN 0.379 nan 8.370 nan 0.000 0.481 336 N N -0.662 117.890 118.700 -0.246 0.000 2.270 336 N HA 0.248 4.988 4.740 -0.000 0.000 0.198 336 N C 0.783 176.220 175.510 -0.122 0.000 1.117 336 N CA 0.353 53.267 53.050 -0.228 0.000 0.845 336 N CB 1.097 39.333 38.487 -0.419 0.000 0.980 336 N HN 0.065 nan 8.380 nan 0.000 0.486 337 G N 0.407 109.175 108.800 -0.053 0.000 2.198 337 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.257 337 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.257 337 G C 0.205 175.022 174.900 -0.138 0.000 1.042 337 G CA 0.067 45.125 45.100 -0.070 0.000 0.791 337 G HN 0.408 nan 8.290 nan 0.000 0.502 338 Y N -1.190 118.978 120.300 -0.220 0.000 2.516 338 Y HA 0.372 4.922 4.550 -0.000 0.000 0.291 338 Y C 1.363 177.044 175.900 -0.365 0.000 1.131 338 Y CA 0.213 58.121 58.100 -0.320 0.000 1.281 338 Y CB 0.165 38.352 38.460 -0.455 0.000 1.013 338 Y HN 0.312 nan 8.280 nan 0.000 0.554 339 F N 0.876 120.902 119.950 0.127 0.000 2.410 339 F HA 0.285 4.812 4.527 -0.000 0.000 0.349 339 F C 0.390 176.205 175.800 0.026 0.000 1.117 339 F CA -1.769 56.270 58.000 0.063 0.000 1.104 339 F CB 0.275 39.318 39.000 0.070 0.000 1.122 339 F HN -0.114 nan 8.300 nan 0.000 0.483 340 N N 0.000 118.823 118.700 0.204 0.000 1.763 340 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 340 N CA 0.000 53.112 53.050 0.103 0.000 0.885 340 N CB 0.000 38.528 38.487 0.068 0.000 1.341 340 N HN 0.000 nan 8.380 nan 0.000 0.667