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 3o75_1_B DATA FIRST_RESID 60 DATA SEQUENCE HTRTLGFILP DLENPSYARI AKQLEQGARA RGYQLLIASS DDQPDSERQL DATA SEQUENCE QQLFRARRCD ALFVASCLPP EDDSYRELQD KGLPVIAIDR RLDPAHFCSV DATA SEQUENCE ISDDRDASRQ LAASLLSSAP RSIALIGARP ELSVSQARAG GFDEALQGYT DATA SEQUENCE GEVRRYQGEA FSRECGQRLM QQLIDDLGGL PDALVTTSYV LLQGVFDTLQ DATA SEQUENCE ARPVDSRQLQ LGTFGDNQLL DFLPLPVNAM AQQHGQIAAT ALELALAAIE DATA SEQUENCE EKRYEPGVHA VGRTFKQRIS 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 60 H HA 0.000 nan 4.556 nan 0.000 0.296 60 H C 0.000 175.354 175.328 0.043 0.000 0.993 60 H CA 0.000 56.078 56.048 0.049 0.000 1.023 60 H CB 0.000 29.785 29.762 0.038 0.000 1.292 61 T N -1.811 112.816 114.554 0.122 0.000 3.092 61 T HA 0.196 4.554 4.350 0.013 0.000 0.273 61 T C 0.649 175.391 174.700 0.069 0.000 0.898 61 T CA -0.033 62.120 62.100 0.089 0.000 0.868 61 T CB 0.489 69.404 68.868 0.080 0.000 1.228 61 T HN 0.589 nan 8.240 nan 0.000 0.555 62 R N 1.611 122.154 120.500 0.073 0.000 3.878 62 R HA -0.126 4.222 4.340 0.013 0.000 0.330 62 R C -0.262 176.103 176.300 0.107 0.000 1.186 62 R CA 1.385 57.421 56.100 -0.107 0.000 0.885 62 R CB -2.946 27.206 30.300 -0.247 0.000 1.377 62 R HN 0.817 nan 8.270 nan 0.000 0.523 63 T N -1.966 112.724 114.554 0.226 0.000 2.863 63 T HA 0.755 5.112 4.350 0.013 0.000 0.285 63 T C 0.210 175.051 174.700 0.235 0.000 1.009 63 T CA -0.985 61.261 62.100 0.244 0.000 0.989 63 T CB 2.400 71.372 68.868 0.174 0.000 1.004 63 T HN 0.136 nan 8.240 nan 0.000 0.455 64 L N 2.194 123.549 121.223 0.220 0.000 2.334 64 L HA 0.795 5.143 4.340 0.013 0.000 0.273 64 L C 0.867 177.809 176.870 0.119 0.000 1.013 64 L CA -1.114 53.800 54.840 0.123 0.000 0.816 64 L CB 1.829 43.996 42.059 0.180 0.000 1.278 64 L HN 0.977 nan 8.230 nan 0.000 0.431 65 G N 0.863 109.625 108.800 -0.062 0.000 2.410 65 G HA2 0.627 4.595 3.960 0.013 0.000 0.330 65 G HA3 0.627 4.595 3.960 0.013 0.000 0.330 65 G C -1.720 173.103 174.900 -0.129 0.000 1.142 65 G CA -0.146 44.722 45.100 -0.386 0.000 0.902 65 G HN 0.314 nan 8.290 nan 0.000 0.491 66 F N 2.095 121.846 119.950 -0.332 0.000 2.745 66 F HA 0.496 5.030 4.527 0.010 0.000 0.343 66 F C -0.776 174.984 175.800 -0.068 0.000 1.196 66 F CA -2.168 55.787 58.000 -0.075 0.000 1.021 66 F CB 1.189 40.215 39.000 0.043 0.000 1.297 66 F HN 0.279 nan 8.300 nan 0.000 0.486 67 I N 7.734 128.293 120.570 -0.019 0.000 2.301 67 I HA 0.271 4.448 4.170 0.013 0.000 0.292 67 I C -0.724 175.154 176.117 -0.398 0.000 1.046 67 I CA -0.694 60.534 61.300 -0.120 0.000 1.282 67 I CB 0.766 38.801 38.000 0.059 0.000 1.409 67 I HN 0.441 nan 8.210 nan 0.000 0.484 68 L N 6.538 127.415 121.223 -0.577 0.000 2.323 68 L HA 0.716 5.063 4.340 0.013 0.000 0.265 68 L C -2.422 174.148 176.870 -0.500 0.000 1.012 68 L CA -1.652 52.768 54.840 -0.701 0.000 0.820 68 L CB 0.593 42.078 42.059 -0.957 0.000 1.334 68 L HN 0.112 nan 8.230 nan 0.000 0.427 69 P HA 0.086 nan 4.420 nan 0.000 0.228 69 P C -0.594 176.538 177.300 -0.279 0.000 1.166 69 P CA 0.851 63.723 63.100 -0.380 0.000 0.812 69 P CB 0.440 31.930 31.700 -0.350 0.000 0.857 70 D N -0.749 119.443 120.400 -0.346 0.000 2.470 70 D HA 0.176 4.823 4.640 0.013 0.000 0.233 70 D C 0.867 177.143 176.300 -0.040 0.000 1.372 70 D CA -0.389 53.544 54.000 -0.112 0.000 0.994 70 D CB 0.702 41.506 40.800 0.006 0.000 1.377 70 D HN -0.259 nan 8.370 nan 0.000 0.586 71 L N 2.182 123.386 121.223 -0.031 0.000 2.201 71 L HA 0.009 4.356 4.340 0.013 0.000 0.212 71 L C 1.680 178.579 176.870 0.049 0.000 1.105 71 L CA 0.969 55.812 54.840 0.005 0.000 0.775 71 L CB 0.080 42.136 42.059 -0.005 0.000 0.913 71 L HN 0.451 nan 8.230 nan 0.000 0.440 72 E N -0.627 119.606 120.200 0.055 0.000 2.479 72 E HA -0.016 4.342 4.350 0.013 0.000 0.193 72 E C 0.277 176.941 176.600 0.106 0.000 1.049 72 E CA -0.248 56.195 56.400 0.071 0.000 0.870 72 E CB 0.071 29.807 29.700 0.059 0.000 0.944 72 E HN 0.240 nan 8.360 nan 0.000 0.492 73 N N 1.816 120.602 118.700 0.144 0.000 2.415 73 N HA 0.051 4.798 4.740 0.013 0.000 0.246 73 N C -2.039 173.567 175.510 0.160 0.000 1.078 73 N CA -2.016 51.148 53.050 0.190 0.000 0.942 73 N CB 1.282 39.953 38.487 0.306 0.000 1.140 73 N HN -0.188 nan 8.380 nan 0.000 0.501 74 P HA -0.062 nan 4.420 nan 0.000 0.219 74 P C 1.024 178.305 177.300 -0.032 0.000 1.146 74 P CA 1.017 64.135 63.100 0.031 0.000 0.808 74 P CB 0.412 32.117 31.700 0.007 0.000 0.779 75 S N -1.831 113.860 115.700 -0.016 0.000 2.368 75 S HA -0.158 4.320 4.470 0.013 0.000 0.224 75 S C 1.707 176.276 174.600 -0.052 0.000 1.029 75 S CA 1.135 59.312 58.200 -0.037 0.000 0.988 75 S CB -1.104 62.116 63.200 0.034 0.000 0.838 75 S HN 0.255 nan 8.310 nan 0.000 0.462 76 Y N 1.466 121.818 120.300 0.087 0.000 2.242 76 Y HA -0.075 4.479 4.550 0.007 0.000 0.291 76 Y C 2.635 178.592 175.900 0.095 0.000 1.137 76 Y CA 0.728 58.886 58.100 0.097 0.000 1.181 76 Y CB -0.380 38.093 38.460 0.022 0.000 0.989 76 Y HN 0.282 nan 8.280 nan 0.000 0.527 77 A N 0.050 122.975 122.820 0.175 0.000 1.930 77 A HA -0.152 4.176 4.320 0.013 0.000 0.217 77 A C 2.274 179.892 177.584 0.057 0.000 1.175 77 A CA 1.116 53.216 52.037 0.105 0.000 0.627 77 A CB -0.432 18.604 19.000 0.060 0.000 0.815 77 A HN 0.244 nan 8.150 nan 0.000 0.443 78 R N -0.261 120.224 120.500 -0.025 0.000 2.073 78 R HA -0.087 4.260 4.340 0.013 0.000 0.234 78 R C 2.013 178.303 176.300 -0.017 0.000 1.134 78 R CA 1.739 57.772 56.100 -0.110 0.000 0.952 78 R CB -0.580 29.470 30.300 -0.416 0.000 0.850 78 R HN 0.634 nan 8.270 nan 0.000 0.433 79 I N 0.286 120.897 120.570 0.067 0.000 2.179 79 I HA -0.256 3.921 4.170 0.013 0.000 0.242 79 I C 2.587 178.732 176.117 0.046 0.000 1.088 79 I CA 1.269 62.613 61.300 0.074 0.000 1.357 79 I CB -0.456 37.622 38.000 0.129 0.000 1.051 79 I HN 0.150 nan 8.210 nan 0.000 0.409 80 A N 0.894 123.855 122.820 0.234 0.000 1.883 80 A HA -0.295 4.032 4.320 0.013 0.000 0.217 80 A C 2.384 180.020 177.584 0.086 0.000 1.186 80 A CA 2.199 54.397 52.037 0.267 0.000 0.624 80 A CB -0.616 18.610 19.000 0.377 0.000 0.822 80 A HN 0.375 nan 8.150 nan 0.000 0.444 81 K N -1.124 119.312 120.400 0.061 0.000 2.063 81 K HA -0.250 4.077 4.320 0.013 0.000 0.208 81 K C 2.276 178.870 176.600 -0.010 0.000 1.048 81 K CA 1.826 58.128 56.287 0.024 0.000 0.928 81 K CB -0.163 32.344 32.500 0.011 0.000 0.713 81 K HN 0.405 nan 8.250 nan 0.000 0.442 82 Q N 0.376 120.156 119.800 -0.032 0.000 2.079 82 Q HA -0.097 4.251 4.340 0.013 0.000 0.200 82 Q C 1.893 177.831 176.000 -0.104 0.000 0.974 82 Q CA 1.191 56.959 55.803 -0.058 0.000 0.840 82 Q CB -0.208 28.497 28.738 -0.056 0.000 0.898 82 Q HN 0.226 nan 8.270 nan 0.000 0.430 83 L N 0.966 122.082 121.223 -0.179 0.000 2.012 83 L HA -0.185 4.163 4.340 0.013 0.000 0.210 83 L C 2.236 179.021 176.870 -0.142 0.000 1.073 83 L CA 2.099 56.765 54.840 -0.289 0.000 0.748 83 L CB -1.046 40.685 42.059 -0.547 0.000 0.891 83 L HN 0.440 nan 8.230 nan 0.000 0.431 84 E N -0.858 119.304 120.200 -0.063 0.000 2.058 84 E HA -0.277 4.080 4.350 0.013 0.000 0.194 84 E C 1.984 178.593 176.600 0.015 0.000 0.997 84 E CA 1.661 58.066 56.400 0.009 0.000 0.801 84 E CB -0.075 29.648 29.700 0.039 0.000 0.746 84 E HN 0.633 nan 8.360 nan 0.000 0.450 85 Q N -0.297 119.503 119.800 -0.001 0.000 2.046 85 Q HA -0.091 4.256 4.340 0.013 0.000 0.200 85 Q C 2.317 178.322 176.000 0.008 0.000 0.975 85 Q CA 1.275 57.082 55.803 0.006 0.000 0.836 85 Q CB -0.294 28.443 28.738 -0.002 0.000 0.896 85 Q HN 0.437 nan 8.270 nan 0.000 0.428 86 G N 0.900 109.692 108.800 -0.014 0.000 2.418 86 G HA2 -0.236 3.731 3.960 0.013 0.000 0.217 86 G HA3 -0.236 3.731 3.960 0.013 0.000 0.217 86 G C 1.529 176.442 174.900 0.022 0.000 1.158 86 G CA 0.926 46.020 45.100 -0.010 0.000 0.771 86 G HN 0.414 nan 8.290 nan 0.000 0.545 87 A N 0.701 123.538 122.820 0.028 0.000 1.902 87 A HA -0.049 4.278 4.320 0.013 0.000 0.217 87 A C 2.322 179.998 177.584 0.155 0.000 1.181 87 A CA 1.917 54.013 52.037 0.097 0.000 0.623 87 A CB -0.498 18.567 19.000 0.108 0.000 0.818 87 A HN 0.371 nan 8.150 nan 0.000 0.443 88 R N -0.324 120.239 120.500 0.105 0.000 2.091 88 R HA -0.108 4.240 4.340 0.013 0.000 0.238 88 R C 2.099 178.447 176.300 0.080 0.000 1.136 88 R CA 1.416 57.571 56.100 0.092 0.000 0.959 88 R CB -0.388 29.949 30.300 0.062 0.000 0.856 88 R HN 0.430 nan 8.270 nan 0.000 0.437 89 A N 0.455 123.315 122.820 0.066 0.000 2.172 89 A HA -0.031 4.297 4.320 0.013 0.000 0.216 89 A C 1.470 179.099 177.584 0.076 0.000 1.154 89 A CA 0.750 52.821 52.037 0.055 0.000 0.701 89 A CB -0.037 18.985 19.000 0.037 0.000 0.789 89 A HN 0.185 nan 8.150 nan 0.000 0.465 90 R N -1.479 119.095 120.500 0.123 0.000 2.432 90 R HA 0.218 4.566 4.340 0.013 0.000 0.260 90 R C 1.054 177.495 176.300 0.234 0.000 0.935 90 R CA 0.618 56.826 56.100 0.179 0.000 1.080 90 R CB -0.200 30.223 30.300 0.205 0.000 1.155 90 R HN 0.763 nan 8.270 nan 0.000 0.531 91 G N 0.735 109.620 108.800 0.141 0.000 2.132 91 G HA2 -0.293 3.674 3.960 0.013 0.000 0.234 91 G HA3 -0.293 3.674 3.960 0.013 0.000 0.234 91 G C -0.436 174.408 174.900 -0.094 0.000 0.989 91 G CA -0.080 45.028 45.100 0.013 0.000 0.676 91 G HN 0.279 nan 8.290 nan 0.000 0.522 92 Y N -0.515 119.818 120.300 0.054 0.000 2.509 92 Y HA 0.718 5.275 4.550 0.012 0.000 0.341 92 Y C 0.498 176.437 175.900 0.065 0.000 1.038 92 Y CA -0.845 57.294 58.100 0.065 0.000 1.089 92 Y CB 1.828 40.332 38.460 0.074 0.000 1.241 92 Y HN 0.170 nan 8.280 nan 0.000 0.468 93 Q N 1.542 121.475 119.800 0.223 0.000 2.274 93 Q HA 0.570 4.918 4.340 0.013 0.000 0.260 93 Q C -1.832 174.285 176.000 0.195 0.000 0.974 93 Q CA -0.874 55.029 55.803 0.165 0.000 0.876 93 Q CB 1.803 30.611 28.738 0.118 0.000 1.297 93 Q HN 0.561 nan 8.270 nan 0.000 0.446 94 L N 3.787 125.110 121.223 0.167 0.000 2.313 94 L HA 0.542 4.889 4.340 0.013 0.000 0.283 94 L C -1.810 175.179 176.870 0.198 0.000 1.013 94 L CA -0.207 54.744 54.840 0.185 0.000 0.816 94 L CB 1.132 43.284 42.059 0.155 0.000 1.236 94 L HN 0.623 nan 8.230 nan 0.000 0.419 95 L N 6.523 127.898 121.223 0.253 0.000 2.287 95 L HA 0.551 4.899 4.340 0.013 0.000 0.287 95 L C -0.564 176.532 176.870 0.376 0.000 1.022 95 L CA -0.321 54.705 54.840 0.309 0.000 0.814 95 L CB 1.471 43.768 42.059 0.396 0.000 1.217 95 L HN 0.538 nan 8.230 nan 0.000 0.420 96 I N 2.759 123.505 120.570 0.293 0.000 2.493 96 I HA 0.799 4.976 4.170 0.013 0.000 0.298 96 I C -0.024 176.223 176.117 0.216 0.000 0.998 96 I CA -0.429 61.017 61.300 0.243 0.000 1.137 96 I CB 1.999 40.092 38.000 0.154 0.000 1.310 96 I HN 0.671 nan 8.210 nan 0.000 0.445 97 A N 3.670 126.598 122.820 0.180 0.000 2.572 97 A HA 0.760 5.088 4.320 0.013 0.000 0.295 97 A C -1.061 176.519 177.584 -0.007 0.000 1.072 97 A CA -0.549 51.558 52.037 0.117 0.000 0.691 97 A CB 2.092 21.215 19.000 0.205 0.000 1.291 97 A HN 0.567 nan 8.150 nan 0.000 0.404 98 S N -0.265 115.416 115.700 -0.031 0.000 2.503 98 S HA 0.556 5.034 4.470 0.013 0.000 0.301 98 S C 0.834 175.404 174.600 -0.050 0.000 1.087 98 S CA 0.251 58.399 58.200 -0.087 0.000 1.042 98 S CB 1.378 64.521 63.200 -0.095 0.000 1.043 98 S HN 1.699 nan 8.310 nan 0.000 0.489 99 S N 2.039 117.699 115.700 -0.066 0.000 2.535 99 S HA 0.197 4.675 4.470 0.013 0.000 0.214 99 S C 0.154 174.732 174.600 -0.036 0.000 0.980 99 S CA 0.166 58.347 58.200 -0.033 0.000 0.907 99 S CB -0.324 62.864 63.200 -0.020 0.000 0.790 99 S HN 0.827 nan 8.310 nan 0.000 0.510 100 D N 1.854 122.220 120.400 -0.055 0.000 2.882 100 D HA -0.175 4.473 4.640 0.013 0.000 0.229 100 D C -0.276 176.013 176.300 -0.019 0.000 1.167 100 D CA 1.305 55.283 54.000 -0.037 0.000 0.759 100 D CB -1.428 39.360 40.800 -0.019 0.000 1.088 100 D HN 0.471 nan 8.370 nan 0.000 0.425 101 D N -0.529 119.853 120.400 -0.030 0.000 3.012 101 D HA -0.200 4.448 4.640 0.013 0.000 0.222 101 D C -0.206 176.102 176.300 0.014 0.000 1.167 101 D CA 1.104 55.107 54.000 0.005 0.000 0.854 101 D CB -0.730 40.102 40.800 0.055 0.000 1.107 101 D HN 0.592 nan 8.370 nan 0.000 0.421 102 Q N -0.874 118.928 119.800 0.003 0.000 2.322 102 Q HA 0.328 4.676 4.340 0.013 0.000 0.265 102 Q C -1.780 174.224 176.000 0.007 0.000 0.985 102 Q CA -1.825 53.980 55.803 0.004 0.000 0.849 102 Q CB 2.001 30.738 28.738 -0.002 0.000 1.274 102 Q HN -0.071 nan 8.270 nan 0.000 0.449 103 P HA -0.220 nan 4.420 nan 0.000 0.215 103 P C 0.503 177.803 177.300 0.000 0.000 1.157 103 P CA 1.304 64.410 63.100 0.009 0.000 0.874 103 P CB 0.359 32.063 31.700 0.006 0.000 0.790 104 D N -0.899 119.499 120.400 -0.005 0.000 2.106 104 D HA -0.124 4.523 4.640 0.013 0.000 0.191 104 D C 2.064 178.359 176.300 -0.009 0.000 0.997 104 D CA 1.491 55.485 54.000 -0.010 0.000 0.834 104 D CB -0.792 40.002 40.800 -0.010 0.000 0.956 104 D HN 0.089 nan 8.370 nan 0.000 0.448 105 S N 0.307 116.003 115.700 -0.006 0.000 2.382 105 S HA -0.184 4.294 4.470 0.013 0.000 0.228 105 S C 1.847 176.451 174.600 0.006 0.000 1.027 105 S CA 1.098 59.295 58.200 -0.004 0.000 0.991 105 S CB -0.193 63.003 63.200 -0.007 0.000 0.823 105 S HN 0.383 nan 8.310 nan 0.000 0.469 106 E N 1.380 121.589 120.200 0.016 0.000 2.077 106 E HA -0.172 4.185 4.350 0.013 0.000 0.193 106 E C 2.196 178.816 176.600 0.033 0.000 0.989 106 E CA 0.876 57.302 56.400 0.044 0.000 0.800 106 E CB -0.007 29.729 29.700 0.059 0.000 0.746 106 E HN 0.409 nan 8.360 nan 0.000 0.452 107 R N 0.020 120.516 120.500 -0.007 0.000 2.092 107 R HA -0.129 4.218 4.340 0.013 0.000 0.231 107 R C 2.556 178.839 176.300 -0.029 0.000 1.119 107 R CA 1.538 57.612 56.100 -0.044 0.000 0.970 107 R CB -0.204 30.064 30.300 -0.054 0.000 0.864 107 R HN 0.344 nan 8.270 nan 0.000 0.440 108 Q N 0.561 120.351 119.800 -0.016 0.000 2.084 108 Q HA -0.123 4.225 4.340 0.013 0.000 0.202 108 Q C 2.170 178.160 176.000 -0.016 0.000 0.978 108 Q CA 1.221 57.011 55.803 -0.021 0.000 0.844 108 Q CB -0.102 28.622 28.738 -0.023 0.000 0.898 108 Q HN 0.356 nan 8.270 nan 0.000 0.426 109 L N 0.298 121.531 121.223 0.017 0.000 2.201 109 L HA -0.183 4.164 4.340 0.013 0.000 0.212 109 L C 2.533 179.489 176.870 0.143 0.000 1.105 109 L CA 0.834 55.705 54.840 0.052 0.000 0.775 109 L CB -0.324 41.823 42.059 0.146 0.000 0.913 109 L HN 0.315 nan 8.230 nan 0.000 0.440 110 Q N 0.021 119.888 119.800 0.111 0.000 2.030 110 Q HA -0.274 4.074 4.340 0.013 0.000 0.204 110 Q C 2.260 178.305 176.000 0.075 0.000 0.986 110 Q CA 1.912 57.774 55.803 0.099 0.000 0.843 110 Q CB -0.017 28.671 28.738 -0.084 0.000 0.904 110 Q HN 0.567 nan 8.270 nan 0.000 0.420 111 Q N -0.101 119.705 119.800 0.011 0.000 2.170 111 Q HA -0.176 4.172 4.340 0.013 0.000 0.203 111 Q C 2.083 178.080 176.000 -0.004 0.000 0.976 111 Q CA 0.851 56.653 55.803 -0.001 0.000 0.858 111 Q CB -0.117 28.608 28.738 -0.023 0.000 0.907 111 Q HN 0.273 nan 8.270 nan 0.000 0.433 112 L N -0.081 121.119 121.223 -0.040 0.000 1.988 112 L HA -0.100 4.247 4.340 0.013 0.000 0.207 112 L C 1.871 178.666 176.870 -0.125 0.000 1.071 112 L CA 1.729 56.488 54.840 -0.135 0.000 0.744 112 L CB -0.610 41.288 42.059 -0.268 0.000 0.893 112 L HN 0.085 nan 8.230 nan 0.000 0.433 113 F N 0.182 120.152 119.950 0.033 0.000 2.269 113 F HA -0.167 4.366 4.527 0.010 0.000 0.301 113 F C 2.629 178.449 175.800 0.034 0.000 1.082 113 F CA 1.347 59.374 58.000 0.044 0.000 1.360 113 F CB -0.348 38.693 39.000 0.068 0.000 1.041 113 F HN 0.208 nan 8.300 nan 0.000 0.512 114 R N 0.979 121.588 120.500 0.181 0.000 2.066 114 R HA -0.085 4.262 4.340 0.013 0.000 0.232 114 R C 2.225 178.566 176.300 0.067 0.000 1.131 114 R CA 1.494 57.658 56.100 0.107 0.000 0.955 114 R CB -0.710 29.630 30.300 0.067 0.000 0.851 114 R HN 0.157 nan 8.270 nan 0.000 0.432 115 A N 1.030 123.874 122.820 0.040 0.000 1.929 115 A HA -0.019 4.308 4.320 0.013 0.000 0.216 115 A C 2.211 179.810 177.584 0.025 0.000 1.176 115 A CA 1.007 53.056 52.037 0.020 0.000 0.628 115 A CB -0.343 18.655 19.000 -0.003 0.000 0.816 115 A HN 0.323 nan 8.150 nan 0.000 0.444 116 R N -1.421 119.096 120.500 0.028 0.000 2.241 116 R HA -0.026 4.322 4.340 0.013 0.000 0.224 116 R C 0.628 176.972 176.300 0.074 0.000 1.101 116 R CA 0.573 56.697 56.100 0.040 0.000 0.995 116 R CB -0.312 30.009 30.300 0.034 0.000 0.870 116 R HN 0.322 nan 8.270 nan 0.000 0.463 117 R N 0.233 120.781 120.500 0.081 0.000 3.205 117 R HA -0.183 4.165 4.340 0.013 0.000 0.249 117 R C -1.256 175.093 176.300 0.081 0.000 0.937 117 R CA 0.547 56.689 56.100 0.070 0.000 0.641 117 R CB -2.590 27.740 30.300 0.049 0.000 1.114 117 R HN 0.329 nan 8.270 nan 0.000 0.451 118 C N 0.450 119.823 119.300 0.122 0.000 2.657 118 C HA 0.091 4.558 4.460 0.013 0.000 0.404 118 C C 1.991 176.996 174.990 0.025 0.000 1.291 118 C CA -0.644 58.439 59.018 0.109 0.000 2.218 118 C CB 0.650 28.488 27.740 0.164 0.000 2.687 118 C HN 0.515 nan 8.230 nan 0.000 0.634 119 D N 0.510 120.909 120.400 -0.002 0.000 2.183 119 D HA 0.137 4.785 4.640 0.013 0.000 0.203 119 D C 0.601 176.820 176.300 -0.135 0.000 0.969 119 D CA 1.396 55.338 54.000 -0.097 0.000 0.842 119 D CB 0.040 40.788 40.800 -0.086 0.000 0.957 119 D HN 0.719 nan 8.370 nan 0.000 0.484 120 A N -0.335 122.386 122.820 -0.164 0.000 2.572 120 A HA 0.600 4.928 4.320 0.013 0.000 0.295 120 A C -1.924 175.446 177.584 -0.357 0.000 1.072 120 A CA -0.622 51.245 52.037 -0.282 0.000 0.691 120 A CB 1.547 20.302 19.000 -0.409 0.000 1.291 120 A HN 0.045 nan 8.150 nan 0.000 0.404 121 L N 1.350 122.338 121.223 -0.392 0.000 2.343 121 L HA 0.767 5.115 4.340 0.013 0.000 0.278 121 L C -1.608 175.012 176.870 -0.417 0.000 0.996 121 L CA -0.411 54.215 54.840 -0.357 0.000 0.831 121 L CB 0.502 42.461 42.059 -0.166 0.000 1.232 121 L HN 0.548 nan 8.230 nan 0.000 0.413 122 F N 4.708 124.590 119.950 -0.114 0.000 2.384 122 F HA 0.654 5.190 4.527 0.015 0.000 0.338 122 F C 0.250 176.112 175.800 0.103 0.000 1.103 122 F CA -0.395 57.567 58.000 -0.063 0.000 1.157 122 F CB 1.700 40.542 39.000 -0.263 0.000 1.167 122 F HN 0.297 nan 8.300 nan 0.000 0.529 123 V N 2.507 122.561 119.914 0.235 0.000 2.752 123 V HA 0.756 4.884 4.120 0.013 0.000 0.302 123 V C -1.379 174.783 176.094 0.114 0.000 1.133 123 V CA -0.640 61.734 62.300 0.124 0.000 0.919 123 V CB 1.728 33.451 31.823 -0.166 0.000 1.026 123 V HN 0.897 nan 8.190 nan 0.000 0.429 124 A N 4.824 127.726 122.820 0.137 0.000 2.444 124 A HA 0.766 5.093 4.320 0.013 0.000 0.332 124 A C 0.174 177.759 177.584 0.002 0.000 1.430 124 A CA 0.117 52.210 52.037 0.093 0.000 0.975 124 A CB 0.764 19.856 19.000 0.154 0.000 1.147 124 A HN 1.184 nan 8.150 nan 0.000 0.524 125 S N 0.790 116.487 115.700 -0.006 0.000 2.646 125 S HA 0.380 4.857 4.470 0.013 0.000 0.276 125 S C 0.895 175.516 174.600 0.035 0.000 1.222 125 S CA 0.061 58.270 58.200 0.016 0.000 1.014 125 S CB 0.749 63.952 63.200 0.005 0.000 0.991 125 S HN 1.446 nan 8.310 nan 0.000 0.533 126 C N 3.343 122.674 119.300 0.052 0.000 3.525 126 C HA 0.527 4.994 4.460 0.013 0.000 0.289 126 C C 0.266 175.288 174.990 0.053 0.000 1.496 126 C CA -0.778 58.272 59.018 0.054 0.000 1.804 126 C CB -1.842 25.927 27.740 0.048 0.000 2.708 126 C HN 0.655 nan 8.230 nan 0.000 0.642 127 L N 2.368 123.630 121.223 0.066 0.000 2.439 127 L HA 0.372 4.719 4.340 0.013 0.000 0.269 127 L C -1.942 174.957 176.870 0.049 0.000 1.179 127 L CA -1.181 53.694 54.840 0.058 0.000 0.828 127 L CB 0.057 42.166 42.059 0.082 0.000 1.106 127 L HN -0.022 nan 8.230 nan 0.000 0.467 128 P HA 0.050 nan 4.420 nan 0.000 0.269 128 P C -1.953 175.373 177.300 0.044 0.000 1.209 128 P CA -1.054 62.067 63.100 0.035 0.000 0.776 128 P CB 0.005 31.720 31.700 0.026 0.000 0.876 129 P HA -0.176 nan 4.420 nan 0.000 0.219 129 P C 0.675 178.013 177.300 0.064 0.000 1.146 129 P CA 1.514 64.649 63.100 0.058 0.000 0.808 129 P CB 0.090 31.823 31.700 0.055 0.000 0.779 130 E N -0.153 120.076 120.200 0.049 0.000 2.268 130 E HA -0.077 4.281 4.350 0.013 0.000 0.195 130 E C 1.047 177.674 176.600 0.044 0.000 0.995 130 E CA 0.314 56.741 56.400 0.045 0.000 0.836 130 E CB -0.697 29.022 29.700 0.031 0.000 0.763 130 E HN 0.313 nan 8.360 nan 0.000 0.491 131 D N 0.931 121.356 120.400 0.043 0.000 2.401 131 D HA -0.058 4.589 4.640 0.013 0.000 0.254 131 D C -0.309 176.023 176.300 0.053 0.000 1.192 131 D CA 0.244 54.264 54.000 0.033 0.000 0.885 131 D CB 0.880 41.694 40.800 0.025 0.000 1.147 131 D HN -0.059 nan 8.370 nan 0.000 0.478 132 D N 0.930 121.351 120.400 0.034 0.000 2.350 132 D HA -0.089 4.558 4.640 0.013 0.000 0.213 132 D C 2.016 178.346 176.300 0.050 0.000 1.031 132 D CA 0.360 54.392 54.000 0.054 0.000 0.861 132 D CB 0.423 41.235 40.800 0.020 0.000 0.926 132 D HN 0.404 nan 8.370 nan 0.000 0.520 133 S N -0.384 115.297 115.700 -0.032 0.000 2.392 133 S HA -0.297 4.180 4.470 0.013 0.000 0.232 133 S C 1.835 176.352 174.600 -0.138 0.000 1.041 133 S CA 1.001 59.120 58.200 -0.134 0.000 1.026 133 S CB -0.878 62.165 63.200 -0.263 0.000 0.845 133 S HN 0.414 nan 8.310 nan 0.000 0.465 134 Y N 1.912 122.244 120.300 0.053 0.000 2.439 134 Y HA 0.126 4.683 4.550 0.012 0.000 0.292 134 Y C 2.855 178.920 175.900 0.276 0.000 1.130 134 Y CA 0.557 58.716 58.100 0.098 0.000 1.254 134 Y CB -0.098 38.303 38.460 -0.097 0.000 1.000 134 Y HN 0.124 nan 8.280 nan 0.000 0.554 135 R N 0.459 121.210 120.500 0.419 0.000 2.105 135 R HA -0.210 4.137 4.340 0.013 0.000 0.239 135 R C 2.023 178.374 176.300 0.085 0.000 1.135 135 R CA 1.508 57.740 56.100 0.220 0.000 0.967 135 R CB -0.525 29.812 30.300 0.062 0.000 0.861 135 R HN 0.516 nan 8.270 nan 0.000 0.442 136 E N 0.802 121.041 120.200 0.064 0.000 2.072 136 E HA -0.110 4.247 4.350 0.013 0.000 0.191 136 E C 2.102 178.719 176.600 0.030 0.000 0.985 136 E CA 0.655 57.068 56.400 0.021 0.000 0.801 136 E CB 0.039 29.738 29.700 -0.003 0.000 0.750 136 E HN 0.229 nan 8.360 nan 0.000 0.452 137 L N 0.664 121.924 121.223 0.062 0.000 2.046 137 L HA -0.201 4.146 4.340 0.013 0.000 0.208 137 L C 2.913 179.812 176.870 0.049 0.000 1.077 137 L CA 1.473 56.353 54.840 0.067 0.000 0.747 137 L CB -0.609 41.522 42.059 0.120 0.000 0.896 137 L HN 0.294 nan 8.230 nan 0.000 0.432 138 Q N 0.154 119.997 119.800 0.072 0.000 2.170 138 Q HA -0.229 4.118 4.340 0.013 0.000 0.203 138 Q C 1.482 177.444 176.000 -0.064 0.000 0.976 138 Q CA 1.706 57.498 55.803 -0.018 0.000 0.858 138 Q CB 0.118 28.839 28.738 -0.029 0.000 0.907 138 Q HN 0.469 nan 8.270 nan 0.000 0.433 139 D N 0.213 120.592 120.400 -0.036 0.000 2.269 139 D HA -0.072 4.576 4.640 0.013 0.000 0.208 139 D C 0.905 177.189 176.300 -0.027 0.000 0.963 139 D CA 0.922 54.899 54.000 -0.039 0.000 0.864 139 D CB 0.097 40.879 40.800 -0.030 0.000 0.936 139 D HN 0.269 nan 8.370 nan 0.000 0.505 140 K N -0.394 119.997 120.400 -0.016 0.000 2.487 140 K HA 0.228 4.555 4.320 0.013 0.000 0.192 140 K C 1.117 177.708 176.600 -0.016 0.000 1.027 140 K CA 0.455 56.736 56.287 -0.010 0.000 1.054 140 K CB 0.726 33.227 32.500 0.001 0.000 0.824 140 K HN 0.129 nan 8.250 nan 0.000 0.510 141 G N 1.358 110.137 108.800 -0.034 0.000 2.218 141 G HA2 -0.223 3.745 3.960 0.013 0.000 0.216 141 G HA3 -0.223 3.745 3.960 0.013 0.000 0.216 141 G C -0.224 174.639 174.900 -0.062 0.000 0.994 141 G CA -0.439 44.634 45.100 -0.045 0.000 0.637 141 G HN 0.207 nan 8.290 nan 0.000 0.505 142 L N 3.346 124.541 121.223 -0.047 0.000 2.407 142 L HA 0.571 4.918 4.340 0.013 0.000 0.282 142 L C -1.952 174.865 176.870 -0.089 0.000 1.110 142 L CA -1.896 52.914 54.840 -0.049 0.000 0.863 142 L CB 0.310 42.370 42.059 0.002 0.000 1.207 142 L HN -0.082 nan 8.230 nan 0.000 0.454 143 P HA 0.080 nan 4.420 nan 0.000 0.267 143 P C -1.108 176.131 177.300 -0.101 0.000 1.209 143 P CA 0.026 63.024 63.100 -0.169 0.000 0.763 143 P CB 0.806 32.436 31.700 -0.117 0.000 0.816 144 V N 5.993 125.905 119.914 -0.004 0.000 2.384 144 V HA 0.333 4.461 4.120 0.013 0.000 0.287 144 V C 0.121 176.292 176.094 0.128 0.000 1.020 144 V CA -0.458 61.863 62.300 0.035 0.000 0.850 144 V CB 1.413 33.305 31.823 0.115 0.000 0.987 144 V HN 0.374 nan 8.190 nan 0.000 0.436 145 I N 4.481 125.026 120.570 -0.041 0.000 2.382 145 I HA 0.533 4.711 4.170 0.013 0.000 0.285 145 I C 0.591 176.738 176.117 0.049 0.000 1.007 145 I CA -0.461 60.865 61.300 0.044 0.000 1.142 145 I CB 1.401 39.409 38.000 0.012 0.000 1.289 145 I HN 0.653 nan 8.210 nan 0.000 0.453 146 A N 8.038 130.881 122.820 0.037 0.000 2.388 146 A HA 0.716 5.043 4.320 0.013 0.000 0.257 146 A C -0.118 177.512 177.584 0.077 0.000 1.095 146 A CA -0.106 51.932 52.037 0.002 0.000 0.791 146 A CB 0.463 19.436 19.000 -0.045 0.000 1.029 146 A HN 0.676 nan 8.150 nan 0.000 0.489 147 I N 1.610 122.243 120.570 0.106 0.000 2.545 147 I HA 0.269 4.446 4.170 0.013 0.000 0.292 147 I C 0.696 176.897 176.117 0.141 0.000 1.040 147 I CA -0.285 61.087 61.300 0.119 0.000 1.068 147 I CB 1.861 39.938 38.000 0.128 0.000 1.251 147 I HN 1.032 nan 8.210 nan 0.000 0.424 148 D N 3.358 123.813 120.400 0.091 0.000 4.018 148 D HA -0.245 4.402 4.640 0.013 0.000 0.207 148 D C 0.467 176.803 176.300 0.060 0.000 1.219 148 D CA 1.796 55.841 54.000 0.075 0.000 2.366 148 D CB -0.135 40.753 40.800 0.147 0.000 1.202 148 D HN 0.532 nan 8.370 nan 0.000 0.414 149 R N 1.542 122.087 120.500 0.075 0.000 2.229 149 R HA 0.394 4.741 4.340 0.013 0.000 0.328 149 R C -0.129 176.186 176.300 0.025 0.000 1.009 149 R CA -0.274 55.853 56.100 0.044 0.000 0.864 149 R CB 1.101 31.428 30.300 0.044 0.000 1.085 149 R HN 0.332 nan 8.270 nan 0.000 0.453 150 R N 2.671 123.186 120.500 0.025 0.000 2.643 150 R HA 0.257 4.605 4.340 0.013 0.000 0.270 150 R C -0.563 175.739 176.300 0.003 0.000 1.061 150 R CA -0.312 55.803 56.100 0.025 0.000 1.107 150 R CB 0.502 30.825 30.300 0.038 0.000 0.999 150 R HN 0.354 nan 8.270 nan 0.000 0.460 151 L N 0.603 121.821 121.223 -0.008 0.000 2.376 151 L HA 0.231 4.579 4.340 0.013 0.000 0.267 151 L C 0.108 177.072 176.870 0.157 0.000 1.035 151 L CA -1.255 53.559 54.840 -0.044 0.000 0.800 151 L CB 1.072 42.898 42.059 -0.388 0.000 1.290 151 L HN 0.733 nan 8.230 nan 0.000 0.462 152 D N 2.154 122.728 120.400 0.291 0.000 2.662 152 D HA -0.058 4.590 4.640 0.013 0.000 0.237 152 D C -1.571 174.930 176.300 0.334 0.000 1.154 152 D CA -0.954 53.259 54.000 0.356 0.000 0.861 152 D CB 0.865 41.953 40.800 0.481 0.000 1.146 152 D HN 0.172 nan 8.370 nan 0.000 0.518 153 P HA -0.094 nan 4.420 nan 0.000 0.225 153 P C 0.641 177.961 177.300 0.034 0.000 1.148 153 P CA 0.692 63.847 63.100 0.093 0.000 0.779 153 P CB 0.182 31.906 31.700 0.040 0.000 0.780 154 A N -1.220 121.610 122.820 0.016 0.000 2.218 154 A HA -0.020 4.307 4.320 0.013 0.000 0.209 154 A C 1.624 178.927 177.584 -0.467 0.000 1.168 154 A CA 0.718 52.636 52.037 -0.197 0.000 0.804 154 A CB -0.707 18.165 19.000 -0.214 0.000 0.834 154 A HN 0.230 nan 8.150 nan 0.000 0.482 155 H N -3.224 115.823 119.070 -0.038 0.000 3.734 155 H HA 0.263 4.826 4.556 0.012 0.000 0.253 155 H C -0.833 174.276 175.328 -0.365 0.000 1.072 155 H CA -0.037 55.852 56.048 -0.266 0.000 1.147 155 H CB 0.573 30.039 29.762 -0.494 0.000 1.495 155 H HN 0.439 nan 8.280 nan 0.000 0.588 156 F N 0.666 120.773 119.950 0.260 0.000 2.546 156 F HA 0.348 4.883 4.527 0.014 0.000 0.320 156 F C 0.289 176.162 175.800 0.123 0.000 1.076 156 F CA -1.039 57.124 58.000 0.272 0.000 0.928 156 F CB 1.547 40.656 39.000 0.182 0.000 1.189 156 F HN -0.064 nan 8.300 nan 0.000 0.465 157 C N 2.071 121.514 119.300 0.238 0.000 2.435 157 C HA 0.745 5.213 4.460 0.013 0.000 0.375 157 C C -0.219 174.867 174.990 0.160 0.000 1.281 157 C CA -0.009 59.041 59.018 0.054 0.000 1.963 157 C CB -0.950 26.648 27.740 -0.236 0.000 2.490 157 C HN 0.759 nan 8.230 nan 0.000 0.557 158 S N 3.560 119.363 115.700 0.171 0.000 2.526 158 S HA 0.678 5.155 4.470 0.013 0.000 0.293 158 S C -1.063 173.644 174.600 0.178 0.000 1.092 158 S CA -0.531 57.753 58.200 0.140 0.000 0.980 158 S CB 1.842 65.098 63.200 0.094 0.000 1.048 158 S HN 0.674 nan 8.310 nan 0.000 0.483 159 V N 4.427 124.409 119.914 0.113 0.000 2.378 159 V HA 0.620 4.748 4.120 0.013 0.000 0.288 159 V C -0.086 176.038 176.094 0.050 0.000 1.016 159 V CA -0.516 61.836 62.300 0.087 0.000 0.840 159 V CB 0.426 32.263 31.823 0.022 0.000 0.994 159 V HN 0.865 nan 8.190 nan 0.000 0.431 160 I N 1.110 121.706 120.570 0.044 0.000 3.466 160 I HA 0.807 4.984 4.170 0.013 0.000 0.311 160 I C -0.248 175.875 176.117 0.009 0.000 1.155 160 I CA -0.696 60.618 61.300 0.024 0.000 0.959 160 I CB 2.356 40.374 38.000 0.031 0.000 1.332 160 I HN 0.348 nan 8.210 nan 0.000 0.483 161 S N 0.695 116.400 115.700 0.009 0.000 2.690 161 S HA 0.261 4.738 4.470 0.013 0.000 0.291 161 S C -0.771 173.848 174.600 0.032 0.000 1.138 161 S CA -0.434 57.772 58.200 0.010 0.000 1.013 161 S CB 1.108 64.319 63.200 0.019 0.000 1.053 161 S HN 0.787 nan 8.310 nan 0.000 0.539 162 D N 0.829 121.244 120.400 0.025 0.000 2.671 162 D HA 0.043 4.690 4.640 0.013 0.000 0.228 162 D C 0.277 176.623 176.300 0.076 0.000 1.102 162 D CA -0.189 53.830 54.000 0.032 0.000 1.044 162 D CB -0.251 40.553 40.800 0.006 0.000 1.113 162 D HN 0.266 nan 8.370 nan 0.000 0.480 163 D N 0.946 121.416 120.400 0.116 0.000 2.133 163 D HA -0.230 4.418 4.640 0.013 0.000 0.195 163 D C 1.763 178.189 176.300 0.211 0.000 0.997 163 D CA 0.996 55.126 54.000 0.216 0.000 0.840 163 D CB 0.069 40.932 40.800 0.105 0.000 0.947 163 D HN 0.451 nan 8.370 nan 0.000 0.452 164 R N 0.784 121.350 120.500 0.110 0.000 2.070 164 R HA -0.133 4.215 4.340 0.013 0.000 0.233 164 R C 1.750 178.096 176.300 0.077 0.000 1.137 164 R CA 1.529 57.683 56.100 0.090 0.000 0.945 164 R CB -0.013 30.318 30.300 0.052 0.000 0.845 164 R HN 0.012 nan 8.270 nan 0.000 0.430 165 D N 0.068 120.492 120.400 0.041 0.000 2.144 165 D HA -0.125 4.523 4.640 0.013 0.000 0.199 165 D C 1.723 178.000 176.300 -0.038 0.000 0.984 165 D CA 1.428 55.426 54.000 -0.002 0.000 0.834 165 D CB -0.054 40.737 40.800 -0.015 0.000 0.955 165 D HN 0.428 nan 8.370 nan 0.000 0.465 166 A N 0.517 123.320 122.820 -0.029 0.000 1.877 166 A HA -0.169 4.158 4.320 0.013 0.000 0.216 166 A C 2.358 179.852 177.584 -0.149 0.000 1.186 166 A CA 2.094 54.031 52.037 -0.167 0.000 0.620 166 A CB -0.687 18.168 19.000 -0.241 0.000 0.822 166 A HN 0.228 nan 8.150 nan 0.000 0.443 167 S N -0.819 114.989 115.700 0.180 0.000 2.368 167 S HA -0.196 4.281 4.470 0.013 0.000 0.225 167 S C 2.259 176.926 174.600 0.112 0.000 1.030 167 S CA 1.441 59.834 58.200 0.322 0.000 0.999 167 S CB -0.421 63.030 63.200 0.418 0.000 0.844 167 S HN 0.587 nan 8.310 nan 0.000 0.459 168 R N 0.586 121.113 120.500 0.045 0.000 2.083 168 R HA -0.130 4.218 4.340 0.013 0.000 0.237 168 R C 2.570 178.813 176.300 -0.095 0.000 1.137 168 R CA 1.993 58.078 56.100 -0.025 0.000 0.951 168 R CB -0.613 29.672 30.300 -0.025 0.000 0.851 168 R HN 0.609 nan 8.270 nan 0.000 0.434 169 Q N 0.198 119.908 119.800 -0.149 0.000 2.170 169 Q HA -0.161 4.187 4.340 0.013 0.000 0.203 169 Q C 2.099 177.880 176.000 -0.365 0.000 0.976 169 Q CA 1.176 56.828 55.803 -0.253 0.000 0.858 169 Q CB 0.007 28.550 28.738 -0.326 0.000 0.907 169 Q HN 0.297 nan 8.270 nan 0.000 0.433 170 L N 0.126 121.151 121.223 -0.330 0.000 2.044 170 L HA -0.001 4.347 4.340 0.013 0.000 0.205 170 L C 2.163 178.981 176.870 -0.087 0.000 1.075 170 L CA 2.042 56.718 54.840 -0.273 0.000 0.747 170 L CB -0.702 41.252 42.059 -0.175 0.000 0.903 170 L HN 0.218 nan 8.230 nan 0.000 0.435 171 A N -0.748 122.045 122.820 -0.045 0.000 1.969 171 A HA -0.016 4.312 4.320 0.013 0.000 0.218 171 A C 2.401 179.913 177.584 -0.120 0.000 1.169 171 A CA 1.431 53.427 52.037 -0.067 0.000 0.635 171 A CB -0.962 17.927 19.000 -0.184 0.000 0.810 171 A HN 0.531 nan 8.150 nan 0.000 0.445 172 A N 0.552 123.304 122.820 -0.114 0.000 1.902 172 A HA -0.095 4.232 4.320 0.013 0.000 0.217 172 A C 2.473 180.041 177.584 -0.027 0.000 1.181 172 A CA 2.199 54.186 52.037 -0.083 0.000 0.623 172 A CB -0.998 17.958 19.000 -0.073 0.000 0.818 172 A HN 1.002 nan 8.150 nan 0.000 0.443 173 S N -0.639 115.064 115.700 0.005 0.000 2.442 173 S HA -0.065 4.412 4.470 0.013 0.000 0.236 173 S C 1.505 176.150 174.600 0.075 0.000 1.007 173 S CA 1.465 59.718 58.200 0.089 0.000 0.965 173 S CB -0.388 62.957 63.200 0.242 0.000 0.773 173 S HN 0.236 nan 8.310 nan 0.000 0.504 174 L N 0.835 122.084 121.223 0.042 0.000 2.209 174 L HA 0.331 4.679 4.340 0.013 0.000 0.207 174 L C 2.320 179.204 176.870 0.023 0.000 1.094 174 L CA 0.927 55.792 54.840 0.042 0.000 0.790 174 L CB -0.699 41.385 42.059 0.042 0.000 0.932 174 L HN 0.304 nan 8.230 nan 0.000 0.447 175 L N -1.358 119.860 121.223 -0.009 0.000 2.093 175 L HA -0.116 4.231 4.340 0.013 0.000 0.208 175 L C 1.833 178.730 176.870 0.044 0.000 1.085 175 L CA 0.704 55.547 54.840 0.006 0.000 0.755 175 L CB -0.547 41.493 42.059 -0.033 0.000 0.904 175 L HN 0.127 nan 8.230 nan 0.000 0.435 176 S N -0.474 115.247 115.700 0.036 0.000 2.894 176 S HA -0.015 4.462 4.470 0.013 0.000 0.231 176 S C 0.994 175.620 174.600 0.043 0.000 0.971 176 S CA 0.318 58.542 58.200 0.040 0.000 1.005 176 S CB -0.182 63.040 63.200 0.038 0.000 0.799 176 S HN 0.310 nan 8.310 nan 0.000 0.527 177 S N 0.133 115.863 115.700 0.050 0.000 3.073 177 S HA 0.569 5.047 4.470 0.013 0.000 0.252 177 S C 0.766 175.400 174.600 0.057 0.000 0.953 177 S CA 0.049 58.279 58.200 0.049 0.000 1.105 177 S CB 0.818 64.048 63.200 0.049 0.000 1.070 177 S HN 0.620 nan 8.310 nan 0.000 0.574 178 A N 1.856 124.716 122.820 0.066 0.000 3.250 178 A HA -0.095 4.233 4.320 0.013 0.000 0.256 178 A C -1.964 175.679 177.584 0.098 0.000 1.231 178 A CA 0.077 52.156 52.037 0.071 0.000 1.193 178 A CB -2.765 16.265 19.000 0.050 0.000 1.149 178 A HN 0.462 nan 8.150 nan 0.000 0.930 179 P HA 0.051 nan 4.420 nan 0.000 0.258 179 P C 1.005 178.425 177.300 0.201 0.000 1.172 179 P CA 0.424 63.615 63.100 0.152 0.000 0.762 179 P CB 0.261 32.047 31.700 0.145 0.000 0.764 180 R N 1.986 122.570 120.500 0.139 0.000 2.055 180 R HA -0.002 4.346 4.340 0.013 0.000 0.228 180 R C 1.151 177.562 176.300 0.184 0.000 1.143 180 R CA 1.212 57.380 56.100 0.112 0.000 0.945 180 R CB -0.534 29.808 30.300 0.070 0.000 0.841 180 R HN 0.632 nan 8.270 nan 0.000 0.429 181 S N 0.114 115.921 115.700 0.178 0.000 2.621 181 S HA 0.666 5.144 4.470 0.013 0.000 0.302 181 S C -0.379 174.334 174.600 0.188 0.000 1.093 181 S CA -0.916 57.405 58.200 0.202 0.000 1.017 181 S CB 2.201 65.483 63.200 0.137 0.000 1.077 181 S HN 0.259 nan 8.310 nan 0.000 0.517 182 I N 0.175 120.851 120.570 0.177 0.000 2.841 182 I HA 0.727 4.905 4.170 0.013 0.000 0.298 182 I C -1.409 174.827 176.117 0.199 0.000 1.304 182 I CA -0.710 60.669 61.300 0.131 0.000 1.019 182 I CB 1.872 39.864 38.000 -0.013 0.000 1.282 182 I HN 1.083 nan 8.210 nan 0.000 0.432 183 A N 6.023 128.960 122.820 0.195 0.000 2.515 183 A HA 0.821 5.148 4.320 0.013 0.000 0.296 183 A C -2.108 175.478 177.584 0.005 0.000 1.094 183 A CA -0.542 51.579 52.037 0.141 0.000 0.718 183 A CB 1.851 20.921 19.000 0.117 0.000 1.307 183 A HN 0.656 nan 8.150 nan 0.000 0.408 184 L N 1.478 122.537 121.223 -0.274 0.000 2.322 184 L HA 0.741 5.089 4.340 0.013 0.000 0.281 184 L C -1.161 175.596 176.870 -0.188 0.000 1.014 184 L CA -0.262 54.291 54.840 -0.478 0.000 0.815 184 L CB 1.069 42.448 42.059 -1.132 0.000 1.247 184 L HN 0.578 nan 8.230 nan 0.000 0.421 185 I N 5.228 125.722 120.570 -0.128 0.000 2.382 185 I HA 0.673 4.851 4.170 0.013 0.000 0.286 185 I C 0.320 176.383 176.117 -0.089 0.000 1.002 185 I CA -0.244 61.010 61.300 -0.075 0.000 1.135 185 I CB 1.466 39.417 38.000 -0.083 0.000 1.288 185 I HN 0.789 nan 8.210 nan 0.000 0.448 186 G N 4.254 112.994 108.800 -0.101 0.000 3.021 186 G HA2 0.916 4.884 3.960 0.013 0.000 0.290 186 G HA3 0.916 4.884 3.960 0.013 0.000 0.290 186 G C -1.852 172.903 174.900 -0.242 0.000 1.291 186 G CA -0.520 44.504 45.100 -0.127 0.000 0.834 186 G HN 0.734 nan 8.290 nan 0.000 0.564 187 A N -1.098 121.452 122.820 -0.450 0.000 2.612 187 A HA 0.754 5.082 4.320 0.013 0.000 0.293 187 A C -0.236 176.934 177.584 -0.691 0.000 1.075 187 A CA -0.574 51.042 52.037 -0.701 0.000 0.680 187 A CB 1.140 19.450 19.000 -1.150 0.000 1.279 187 A HN 1.228 nan 8.150 nan 0.000 0.411 188 R N -0.460 119.777 120.500 -0.439 0.000 3.079 188 R HA -0.130 4.217 4.340 0.013 0.000 0.254 188 R C -2.067 174.162 176.300 -0.118 0.000 0.900 188 R CA 0.810 56.770 56.100 -0.232 0.000 0.641 188 R CB -1.783 28.412 30.300 -0.175 0.000 1.307 188 R HN 0.660 nan 8.270 nan 0.000 0.477 189 P HA -0.170 nan 4.420 nan 0.000 0.225 189 P C 1.222 178.506 177.300 -0.026 0.000 1.148 189 P CA 1.165 64.227 63.100 -0.063 0.000 0.779 189 P CB 0.171 31.828 31.700 -0.072 0.000 0.780 190 E N 0.614 120.802 120.200 -0.020 0.000 2.274 190 E HA -0.076 4.282 4.350 0.013 0.000 0.194 190 E C 0.694 177.306 176.600 0.020 0.000 0.996 190 E CA 0.261 56.660 56.400 -0.001 0.000 0.840 190 E CB -0.815 28.884 29.700 -0.002 0.000 0.772 190 E HN 0.297 nan 8.360 nan 0.000 0.491 191 L N 1.942 123.188 121.223 0.039 0.000 2.426 191 L HA 0.047 4.394 4.340 0.013 0.000 0.271 191 L C 1.876 178.778 176.870 0.053 0.000 1.169 191 L CA -0.093 54.785 54.840 0.064 0.000 0.836 191 L CB 1.061 43.192 42.059 0.120 0.000 1.112 191 L HN 0.014 nan 8.230 nan 0.000 0.465 192 S N 2.139 117.866 115.700 0.046 0.000 2.374 192 S HA -0.187 4.291 4.470 0.013 0.000 0.227 192 S C 1.718 176.338 174.600 0.032 0.000 1.037 192 S CA 1.895 60.117 58.200 0.036 0.000 1.024 192 S CB -0.045 63.176 63.200 0.035 0.000 0.861 192 S HN 0.564 nan 8.310 nan 0.000 0.456 193 V N 1.041 120.978 119.914 0.038 0.000 2.343 193 V HA -0.102 4.026 4.120 0.013 0.000 0.247 193 V C 2.302 178.398 176.094 0.004 0.000 1.051 193 V CA 2.612 64.920 62.300 0.014 0.000 1.036 193 V CB -0.784 31.035 31.823 -0.006 0.000 0.654 193 V HN 0.630 nan 8.190 nan 0.000 0.451 194 S N -0.549 115.187 115.700 0.059 0.000 2.387 194 S HA -0.199 4.278 4.470 0.013 0.000 0.226 194 S C 1.812 176.411 174.600 -0.003 0.000 1.026 194 S CA 1.572 59.797 58.200 0.040 0.000 0.972 194 S CB -0.271 62.972 63.200 0.071 0.000 0.814 194 S HN 0.731 nan 8.310 nan 0.000 0.477 195 Q N 1.017 120.823 119.800 0.010 0.000 2.124 195 Q HA -0.015 4.333 4.340 0.013 0.000 0.202 195 Q C 2.497 178.506 176.000 0.015 0.000 0.977 195 Q CA 1.358 57.166 55.803 0.009 0.000 0.850 195 Q CB -0.384 28.363 28.738 0.015 0.000 0.901 195 Q HN 0.604 nan 8.270 nan 0.000 0.429 196 A N 1.241 124.069 122.820 0.015 0.000 1.933 196 A HA -0.182 4.146 4.320 0.013 0.000 0.218 196 A C 1.967 179.570 177.584 0.033 0.000 1.175 196 A CA 1.286 53.337 52.037 0.025 0.000 0.628 196 A CB -0.288 18.727 19.000 0.025 0.000 0.814 196 A HN 0.206 nan 8.150 nan 0.000 0.444 197 R N -0.667 119.827 120.500 -0.010 0.000 2.119 197 R HA 0.114 4.462 4.340 0.013 0.000 0.222 197 R C 2.396 178.720 176.300 0.040 0.000 1.088 197 R CA 0.896 56.982 56.100 -0.024 0.000 0.984 197 R CB -0.325 29.811 30.300 -0.273 0.000 0.884 197 R HN 0.487 nan 8.270 nan 0.000 0.447 198 A N 0.913 123.741 122.820 0.014 0.000 1.872 198 A HA -0.021 4.306 4.320 0.013 0.000 0.214 198 A C 2.373 180.029 177.584 0.121 0.000 1.187 198 A CA 1.545 53.604 52.037 0.037 0.000 0.614 198 A CB -1.048 17.944 19.000 -0.013 0.000 0.826 198 A HN 0.415 nan 8.150 nan 0.000 0.442 199 G N -0.504 108.344 108.800 0.081 0.000 2.422 199 G HA2 0.023 3.991 3.960 0.013 0.000 0.218 199 G HA3 0.023 3.991 3.960 0.013 0.000 0.218 199 G C 1.506 176.460 174.900 0.090 0.000 1.146 199 G CA 1.284 46.430 45.100 0.078 0.000 0.769 199 G HN 0.691 nan 8.290 nan 0.000 0.547 200 G N 0.467 109.329 108.800 0.103 0.000 2.421 200 G HA2 -0.197 3.770 3.960 0.013 0.000 0.216 200 G HA3 -0.197 3.770 3.960 0.013 0.000 0.216 200 G C 1.621 176.587 174.900 0.110 0.000 1.171 200 G CA 0.883 46.041 45.100 0.097 0.000 0.775 200 G HN 0.382 nan 8.290 nan 0.000 0.543 201 F N 2.041 122.000 119.950 0.014 0.000 2.126 201 F HA -0.118 4.417 4.527 0.013 0.000 0.299 201 F C 2.162 177.949 175.800 -0.022 0.000 1.096 201 F CA 2.051 60.049 58.000 -0.003 0.000 1.255 201 F CB 0.027 39.028 39.000 0.001 0.000 0.997 201 F HN 0.093 nan 8.300 nan 0.000 0.479 202 D N 0.290 120.778 120.400 0.146 0.000 2.117 202 D HA -0.150 4.497 4.640 0.013 0.000 0.198 202 D C 2.146 178.416 176.300 -0.049 0.000 0.982 202 D CA 1.437 55.462 54.000 0.041 0.000 0.828 202 D CB -0.489 40.378 40.800 0.112 0.000 0.967 202 D HN 0.484 nan 8.370 nan 0.000 0.464 203 E N 0.665 120.851 120.200 -0.023 0.000 2.118 203 E HA -0.134 4.223 4.350 0.013 0.000 0.195 203 E C 1.994 178.550 176.600 -0.072 0.000 0.992 203 E CA 0.990 57.371 56.400 -0.032 0.000 0.804 203 E CB -0.061 29.632 29.700 -0.011 0.000 0.741 203 E HN 0.184 nan 8.360 nan 0.000 0.458 204 A N 0.578 123.323 122.820 -0.125 0.000 2.121 204 A HA -0.106 4.221 4.320 0.013 0.000 0.218 204 A C 1.804 179.271 177.584 -0.196 0.000 1.154 204 A CA 0.780 52.720 52.037 -0.162 0.000 0.679 204 A CB -0.056 18.817 19.000 -0.210 0.000 0.795 204 A HN 0.096 nan 8.150 nan 0.000 0.458 205 L N -0.448 120.637 121.223 -0.230 0.000 2.612 205 L HA 0.186 4.534 4.340 0.013 0.000 0.230 205 L C 0.635 177.491 176.870 -0.025 0.000 1.140 205 L CA 0.239 54.962 54.840 -0.195 0.000 0.896 205 L CB -0.757 41.139 42.059 -0.272 0.000 1.065 205 L HN 0.295 nan 8.230 nan 0.000 0.447 206 Q N 0.821 120.605 119.800 -0.027 0.000 2.275 206 Q HA 0.323 4.671 4.340 0.013 0.000 0.293 206 Q C 1.164 177.185 176.000 0.035 0.000 1.129 206 Q CA 1.056 56.863 55.803 0.006 0.000 0.971 206 Q CB -0.344 28.391 28.738 -0.005 0.000 1.098 206 Q HN 0.415 nan 8.270 nan 0.000 0.386 207 G N 3.345 112.173 108.800 0.047 0.000 2.298 207 G HA2 -0.324 3.644 3.960 0.013 0.000 0.287 207 G HA3 -0.324 3.644 3.960 0.013 0.000 0.287 207 G C -0.766 174.185 174.900 0.084 0.000 1.075 207 G CA 0.177 45.305 45.100 0.046 0.000 0.960 207 G HN 0.604 nan 8.290 nan 0.000 0.502 208 Y N 0.094 120.376 120.300 -0.030 0.000 2.342 208 Y HA 0.612 5.170 4.550 0.013 0.000 0.334 208 Y C 1.313 177.205 175.900 -0.013 0.000 1.067 208 Y CA 0.139 58.222 58.100 -0.029 0.000 1.128 208 Y CB 2.214 40.644 38.460 -0.050 0.000 1.200 208 Y HN 0.218 nan 8.280 nan 0.000 0.464 209 T N 2.431 116.583 114.554 -0.669 0.000 2.990 209 T HA 0.300 4.658 4.350 0.013 0.000 0.250 209 T C 0.781 175.176 174.700 -0.508 0.000 1.041 209 T CA 0.512 62.352 62.100 -0.433 0.000 1.010 209 T CB -0.668 68.037 68.868 -0.272 0.000 1.003 209 T HN 0.835 nan 8.240 nan 0.000 0.499 210 G N 0.896 109.053 108.800 -1.070 0.000 2.653 210 G HA2 0.378 4.345 3.960 0.013 0.000 0.265 210 G HA3 0.378 4.345 3.960 0.013 0.000 0.265 210 G C -0.478 174.451 174.900 0.047 0.000 1.237 210 G CA -0.530 44.314 45.100 -0.427 0.000 0.946 210 G HN 0.380 nan 8.290 nan 0.000 0.522 211 E N -0.920 119.373 120.200 0.156 0.000 2.360 211 E HA 0.293 4.651 4.350 0.013 0.000 0.269 211 E C -0.412 176.348 176.600 0.266 0.000 1.022 211 E CA -0.008 56.497 56.400 0.175 0.000 0.887 211 E CB 1.718 31.489 29.700 0.119 0.000 0.990 211 E HN 0.060 nan 8.360 nan 0.000 0.426 212 V N 4.331 124.376 119.914 0.219 0.000 2.656 212 V HA 0.472 4.600 4.120 0.013 0.000 0.307 212 V C 0.001 176.183 176.094 0.147 0.000 1.051 212 V CA -0.753 61.676 62.300 0.216 0.000 0.893 212 V CB 2.002 33.966 31.823 0.236 0.000 0.999 212 V HN 0.524 nan 8.190 nan 0.000 0.426 213 R N 3.423 124.007 120.500 0.141 0.000 2.621 213 R HA 0.686 5.034 4.340 0.013 0.000 0.284 213 R C -1.150 175.152 176.300 0.005 0.000 0.998 213 R CA -0.920 55.218 56.100 0.063 0.000 0.895 213 R CB 3.093 33.478 30.300 0.141 0.000 1.195 213 R HN 0.647 nan 8.270 nan 0.000 0.450 214 R N 2.231 122.644 120.500 -0.145 0.000 2.480 214 R HA 0.368 4.716 4.340 0.013 0.000 0.306 214 R C -1.346 174.772 176.300 -0.304 0.000 0.958 214 R CA -0.675 55.307 56.100 -0.197 0.000 0.861 214 R CB 1.674 31.856 30.300 -0.197 0.000 1.171 214 R HN 0.489 nan 8.270 nan 0.000 0.445 215 Y N 1.827 122.040 120.300 -0.146 0.000 2.338 215 Y HA 0.209 4.767 4.550 0.013 0.000 0.328 215 Y C -0.186 175.628 175.900 -0.145 0.000 0.965 215 Y CA -0.790 57.237 58.100 -0.121 0.000 1.208 215 Y CB 1.970 40.368 38.460 -0.103 0.000 1.132 215 Y HN 0.238 nan 8.280 nan 0.000 0.469 216 Q N 3.367 123.144 119.800 -0.039 0.000 2.466 216 Q HA 0.356 4.703 4.340 0.013 0.000 0.242 216 Q C 0.427 176.370 176.000 -0.095 0.000 1.046 216 Q CA -0.386 55.359 55.803 -0.097 0.000 0.841 216 Q CB 1.708 30.377 28.738 -0.116 0.000 1.193 216 Q HN 0.917 nan 8.270 nan 0.000 0.508 217 G N 1.886 110.611 108.800 -0.126 0.000 2.653 217 G HA2 0.065 4.032 3.960 0.013 0.000 0.265 217 G HA3 0.065 4.032 3.960 0.013 0.000 0.265 217 G C 0.796 175.597 174.900 -0.165 0.000 1.237 217 G CA -0.307 44.719 45.100 -0.124 0.000 0.946 217 G HN 0.582 nan 8.290 nan 0.000 0.522 218 E N -0.850 119.274 120.200 -0.127 0.000 2.489 218 E HA 0.369 4.727 4.350 0.013 0.000 0.193 218 E C 0.542 177.062 176.600 -0.134 0.000 1.057 218 E CA 0.593 56.924 56.400 -0.114 0.000 0.866 218 E CB 0.220 29.880 29.700 -0.068 0.000 0.916 218 E HN 0.700 nan 8.360 nan 0.000 0.500 219 A N 0.505 123.212 122.820 -0.189 0.000 2.590 219 A HA 0.481 4.809 4.320 0.013 0.000 0.296 219 A C -1.492 175.972 177.584 -0.199 0.000 1.050 219 A CA -0.896 51.045 52.037 -0.160 0.000 0.697 219 A CB 0.036 19.009 19.000 -0.045 0.000 1.277 219 A HN 0.093 nan 8.150 nan 0.000 0.411 220 F N 2.719 122.666 119.950 -0.005 0.000 2.662 220 F HA 0.406 4.940 4.527 0.011 0.000 0.343 220 F C 1.288 177.092 175.800 0.007 0.000 1.302 220 F CA 1.263 59.264 58.000 0.002 0.000 1.142 220 F CB 0.276 39.293 39.000 0.030 0.000 1.524 220 F HN 0.615 nan 8.300 nan 0.000 0.668 221 S N 1.566 117.325 115.700 0.097 0.000 2.618 221 S HA 0.466 4.943 4.470 0.013 0.000 0.277 221 S C 0.739 175.349 174.600 0.018 0.000 1.138 221 S CA -1.147 57.091 58.200 0.063 0.000 0.844 221 S CB 2.032 65.252 63.200 0.034 0.000 1.127 221 S HN 0.531 nan 8.310 nan 0.000 0.474 222 R N 0.520 121.027 120.500 0.012 0.000 2.081 222 R HA -0.089 4.259 4.340 0.013 0.000 0.235 222 R C 1.433 177.717 176.300 -0.027 0.000 1.131 222 R CA 2.146 58.236 56.100 -0.018 0.000 0.960 222 R CB -0.514 29.786 30.300 -0.001 0.000 0.856 222 R HN 0.818 nan 8.270 nan 0.000 0.436 223 E N 0.069 120.260 120.200 -0.015 0.000 2.077 223 E HA -0.217 4.141 4.350 0.013 0.000 0.193 223 E C 2.075 178.653 176.600 -0.037 0.000 0.989 223 E CA 1.440 57.827 56.400 -0.021 0.000 0.800 223 E CB -0.700 28.992 29.700 -0.013 0.000 0.746 223 E HN 0.341 nan 8.360 nan 0.000 0.452 224 C N 0.592 119.868 119.300 -0.040 0.000 2.425 224 C HA -0.042 4.425 4.460 0.013 0.000 0.277 224 C C 2.757 177.701 174.990 -0.076 0.000 1.280 224 C CA 1.340 60.323 59.018 -0.059 0.000 1.744 224 C CB -1.372 26.326 27.740 -0.071 0.000 1.989 224 C HN 0.601 nan 8.230 nan 0.000 0.491 225 G N -1.177 107.578 108.800 -0.076 0.000 2.422 225 G HA2 -0.263 3.705 3.960 0.013 0.000 0.218 225 G HA3 -0.263 3.705 3.960 0.013 0.000 0.218 225 G C 1.620 176.456 174.900 -0.107 0.000 1.146 225 G CA 0.952 45.991 45.100 -0.101 0.000 0.769 225 G HN 0.742 nan 8.290 nan 0.000 0.547 226 Q N -0.168 119.584 119.800 -0.081 0.000 2.046 226 Q HA -0.036 4.312 4.340 0.013 0.000 0.200 226 Q C 2.677 178.629 176.000 -0.079 0.000 0.975 226 Q CA 0.955 56.717 55.803 -0.069 0.000 0.836 226 Q CB -0.128 28.585 28.738 -0.042 0.000 0.896 226 Q HN 0.419 nan 8.270 nan 0.000 0.428 227 R N -0.128 120.327 120.500 -0.075 0.000 2.073 227 R HA -0.100 4.247 4.340 0.013 0.000 0.234 227 R C 2.450 178.675 176.300 -0.125 0.000 1.134 227 R CA 1.491 57.544 56.100 -0.079 0.000 0.952 227 R CB -0.241 30.024 30.300 -0.058 0.000 0.850 227 R HN 0.318 nan 8.270 nan 0.000 0.433 228 L N -0.181 120.952 121.223 -0.149 0.000 2.046 228 L HA -0.194 4.153 4.340 0.013 0.000 0.208 228 L C 2.541 179.193 176.870 -0.365 0.000 1.077 228 L CA 0.908 55.593 54.840 -0.258 0.000 0.747 228 L CB -0.314 41.631 42.059 -0.190 0.000 0.896 228 L HN 0.246 nan 8.230 nan 0.000 0.432 229 M N -0.683 118.776 119.600 -0.235 0.000 2.213 229 M HA -0.184 4.303 4.480 0.013 0.000 0.263 229 M C 2.262 178.452 176.300 -0.183 0.000 1.062 229 M CA 1.671 56.849 55.300 -0.204 0.000 1.105 229 M CB -0.366 32.154 32.600 -0.133 0.000 1.385 229 M HN 0.115 nan 8.290 nan 0.000 0.417 230 Q N -0.131 119.577 119.800 -0.154 0.000 2.046 230 Q HA -0.174 4.173 4.340 0.013 0.000 0.200 230 Q C 2.110 178.030 176.000 -0.133 0.000 0.975 230 Q CA 1.780 57.516 55.803 -0.112 0.000 0.836 230 Q CB -0.340 28.352 28.738 -0.077 0.000 0.896 230 Q HN 0.683 nan 8.270 nan 0.000 0.428 231 Q N 0.167 119.851 119.800 -0.193 0.000 2.084 231 Q HA -0.170 4.178 4.340 0.013 0.000 0.202 231 Q C 2.138 177.999 176.000 -0.231 0.000 0.978 231 Q CA 1.061 56.756 55.803 -0.180 0.000 0.844 231 Q CB -0.194 28.433 28.738 -0.185 0.000 0.898 231 Q HN 0.178 nan 8.270 nan 0.000 0.426 232 L N 0.772 121.720 121.223 -0.458 0.000 2.046 232 L HA -0.155 4.192 4.340 0.013 0.000 0.208 232 L C 1.949 178.760 176.870 -0.098 0.000 1.077 232 L CA 1.641 56.284 54.840 -0.329 0.000 0.747 232 L CB -0.349 41.484 42.059 -0.377 0.000 0.896 232 L HN 0.200 nan 8.230 nan 0.000 0.432 233 I N -0.357 120.154 120.570 -0.097 0.000 2.394 233 I HA -0.243 3.935 4.170 0.013 0.000 0.251 233 I C 1.807 177.915 176.117 -0.016 0.000 1.136 233 I CA 1.148 62.424 61.300 -0.040 0.000 1.425 233 I CB -0.470 37.507 38.000 -0.039 0.000 1.079 233 I HN 0.303 nan 8.210 nan 0.000 0.425 234 D N 0.654 121.041 120.400 -0.021 0.000 2.149 234 D HA -0.143 4.504 4.640 0.013 0.000 0.201 234 D C 1.687 178.000 176.300 0.023 0.000 0.972 234 D CA 1.102 55.103 54.000 0.001 0.000 0.835 234 D CB -0.331 40.468 40.800 -0.002 0.000 0.966 234 D HN 0.246 nan 8.370 nan 0.000 0.476 235 D N -0.076 120.349 120.400 0.041 0.000 2.178 235 D HA -0.025 4.622 4.640 0.013 0.000 0.202 235 D C 1.907 178.245 176.300 0.063 0.000 0.974 235 D CA 0.391 54.436 54.000 0.075 0.000 0.841 235 D CB 0.033 40.925 40.800 0.154 0.000 0.953 235 D HN 0.178 nan 8.370 nan 0.000 0.478 236 L N -1.050 120.204 121.223 0.051 0.000 2.513 236 L HA 0.194 4.542 4.340 0.013 0.000 0.222 236 L C 1.272 178.163 176.870 0.034 0.000 1.096 236 L CA 0.336 55.205 54.840 0.048 0.000 0.857 236 L CB 0.195 42.284 42.059 0.050 0.000 1.026 236 L HN 0.162 nan 8.230 nan 0.000 0.469 237 G N 0.336 109.152 108.800 0.026 0.000 2.179 237 G HA2 -0.137 3.831 3.960 0.013 0.000 0.257 237 G HA3 -0.137 3.831 3.960 0.013 0.000 0.257 237 G C 0.442 175.353 174.900 0.019 0.000 1.010 237 G CA 0.265 45.376 45.100 0.020 0.000 0.736 237 G HN 0.749 nan 8.290 nan 0.000 0.513 238 G N -2.127 106.683 108.800 0.018 0.000 2.337 238 G HA2 0.509 4.477 3.960 0.013 0.000 0.298 238 G HA3 0.509 4.477 3.960 0.013 0.000 0.298 238 G C -0.919 173.993 174.900 0.021 0.000 1.335 238 G CA -0.454 44.657 45.100 0.019 0.000 0.875 238 G HN 0.924 nan 8.290 nan 0.000 0.579 239 L N 2.331 123.568 121.223 0.024 0.000 2.456 239 L HA 0.375 4.722 4.340 0.013 0.000 0.272 239 L C -1.141 175.753 176.870 0.040 0.000 1.189 239 L CA -0.897 53.959 54.840 0.028 0.000 0.846 239 L CB -0.053 42.026 42.059 0.033 0.000 1.111 239 L HN 0.435 nan 8.230 nan 0.000 0.475 240 P HA 0.089 nan 4.420 nan 0.000 0.272 240 P C -0.281 177.059 177.300 0.068 0.000 1.240 240 P CA -0.304 62.835 63.100 0.064 0.000 0.791 240 P CB 0.763 32.505 31.700 0.070 0.000 0.978 241 D N -0.212 120.236 120.400 0.081 0.000 2.178 241 D HA 0.099 4.747 4.640 0.013 0.000 0.202 241 D C 0.510 176.857 176.300 0.079 0.000 0.974 241 D CA 1.371 55.419 54.000 0.080 0.000 0.841 241 D CB 0.030 40.886 40.800 0.093 0.000 0.953 241 D HN 0.508 nan 8.370 nan 0.000 0.478 242 A N -0.368 122.503 122.820 0.086 0.000 2.549 242 A HA 0.645 4.973 4.320 0.013 0.000 0.297 242 A C -1.924 175.716 177.584 0.094 0.000 1.061 242 A CA -0.566 51.521 52.037 0.084 0.000 0.690 242 A CB 1.501 20.544 19.000 0.072 0.000 1.287 242 A HN 0.060 nan 8.150 nan 0.000 0.402 243 L N 1.660 122.938 121.223 0.092 0.000 2.455 243 L HA 0.791 5.138 4.340 0.013 0.000 0.264 243 L C -1.570 175.358 176.870 0.096 0.000 0.968 243 L CA -0.418 54.472 54.840 0.083 0.000 0.827 243 L CB 2.277 44.359 42.059 0.038 0.000 1.317 243 L HN 0.532 nan 8.230 nan 0.000 0.407 244 V N 2.645 122.620 119.914 0.102 0.000 2.444 244 V HA 0.653 4.780 4.120 0.013 0.000 0.294 244 V C -0.204 175.920 176.094 0.049 0.000 1.022 244 V CA -0.324 62.049 62.300 0.121 0.000 0.850 244 V CB 1.957 33.923 31.823 0.237 0.000 0.992 244 V HN 0.873 nan 8.190 nan 0.000 0.426 245 T N -0.488 114.108 114.554 0.070 0.000 2.794 245 T HA 0.313 4.670 4.350 0.013 0.000 0.280 245 T C 0.897 175.670 174.700 0.121 0.000 0.987 245 T CA 0.058 62.180 62.100 0.037 0.000 0.993 245 T CB 1.392 70.245 68.868 -0.026 0.000 0.939 245 T HN 0.795 nan 8.240 nan 0.000 0.449 246 T N -0.678 113.900 114.554 0.040 0.000 3.215 246 T HA 0.297 4.654 4.350 0.013 0.000 0.254 246 T C 0.545 175.236 174.700 -0.015 0.000 1.149 246 T CA -0.091 61.952 62.100 -0.096 0.000 1.042 246 T CB -0.343 68.428 68.868 -0.161 0.000 0.966 246 T HN 0.769 nan 8.240 nan 0.000 0.534 247 S N -1.107 114.678 115.700 0.142 0.000 2.578 247 S HA 0.320 4.797 4.470 0.013 0.000 0.285 247 S C -0.373 174.331 174.600 0.173 0.000 1.126 247 S CA -0.824 57.478 58.200 0.170 0.000 0.878 247 S CB 0.681 63.962 63.200 0.135 0.000 1.091 247 S HN 0.178 nan 8.310 nan 0.000 0.450 248 Y N 4.106 124.466 120.300 0.100 0.000 2.224 248 Y HA -0.056 4.497 4.550 0.004 0.000 0.289 248 Y C 1.939 177.872 175.900 0.054 0.000 1.146 248 Y CA 2.531 60.676 58.100 0.075 0.000 1.182 248 Y CB -0.363 38.152 38.460 0.092 0.000 0.983 248 Y HN 0.507 nan 8.280 nan 0.000 0.524 249 V N 0.357 120.326 119.914 0.092 0.000 2.380 249 V HA -0.354 3.774 4.120 0.013 0.000 0.251 249 V C 2.417 178.469 176.094 -0.070 0.000 1.063 249 V CA 2.099 64.417 62.300 0.029 0.000 1.055 249 V CB -0.743 31.156 31.823 0.127 0.000 0.657 249 V HN 0.446 nan 8.190 nan 0.000 0.455 250 L N -1.083 120.116 121.223 -0.039 0.000 2.056 250 L HA -0.148 4.200 4.340 0.013 0.000 0.207 250 L C 2.392 179.128 176.870 -0.223 0.000 1.078 250 L CA 1.050 55.841 54.840 -0.083 0.000 0.749 250 L CB -0.515 41.532 42.059 -0.020 0.000 0.901 250 L HN 0.332 nan 8.230 nan 0.000 0.433 251 L N -0.266 120.754 121.223 -0.339 0.000 2.131 251 L HA -0.235 4.113 4.340 0.013 0.000 0.210 251 L C 2.510 178.904 176.870 -0.792 0.000 1.092 251 L CA 1.700 56.181 54.840 -0.597 0.000 0.759 251 L CB -0.555 41.122 42.059 -0.636 0.000 0.903 251 L HN 0.281 nan 8.230 nan 0.000 0.435 252 Q N -0.836 118.607 119.800 -0.594 0.000 2.084 252 Q HA -0.149 4.199 4.340 0.013 0.000 0.202 252 Q C 2.100 178.016 176.000 -0.140 0.000 0.978 252 Q CA 1.453 57.078 55.803 -0.297 0.000 0.844 252 Q CB -0.577 28.057 28.738 -0.174 0.000 0.898 252 Q HN 0.681 nan 8.270 nan 0.000 0.426 253 G N 0.217 108.925 108.800 -0.153 0.000 2.422 253 G HA2 -0.182 3.786 3.960 0.013 0.000 0.218 253 G HA3 -0.182 3.786 3.960 0.013 0.000 0.218 253 G C 1.515 176.353 174.900 -0.103 0.000 1.140 253 G CA 0.595 45.639 45.100 -0.092 0.000 0.775 253 G HN 0.185 nan 8.290 nan 0.000 0.545 254 V N 0.389 120.184 119.914 -0.199 0.000 2.343 254 V HA -0.136 3.991 4.120 0.013 0.000 0.247 254 V C 2.482 178.535 176.094 -0.068 0.000 1.051 254 V CA 1.556 63.743 62.300 -0.188 0.000 1.036 254 V CB -0.611 31.031 31.823 -0.303 0.000 0.654 254 V HN 0.456 nan 8.190 nan 0.000 0.451 255 F N 0.151 120.068 119.950 -0.054 0.000 2.171 255 F HA -0.207 4.323 4.527 0.006 0.000 0.300 255 F C 2.427 178.213 175.800 -0.024 0.000 1.090 255 F CA 1.194 59.175 58.000 -0.031 0.000 1.293 255 F CB -0.312 38.671 39.000 -0.029 0.000 1.013 255 F HN 0.229 nan 8.300 nan 0.000 0.486 256 D N -0.248 120.243 120.400 0.151 0.000 2.149 256 D HA -0.141 4.506 4.640 0.013 0.000 0.198 256 D C 2.175 178.504 176.300 0.050 0.000 0.990 256 D CA 1.694 55.741 54.000 0.078 0.000 0.839 256 D CB -0.713 40.110 40.800 0.039 0.000 0.948 256 D HN 0.195 nan 8.370 nan 0.000 0.460 257 T N 1.005 115.578 114.554 0.032 0.000 2.812 257 T HA -0.003 4.355 4.350 0.013 0.000 0.264 257 T C 2.219 176.938 174.700 0.031 0.000 1.042 257 T CA 0.383 62.491 62.100 0.013 0.000 1.140 257 T CB -0.192 68.664 68.868 -0.019 0.000 0.870 257 T HN 0.117 nan 8.240 nan 0.000 0.445 258 L N 0.924 122.185 121.223 0.064 0.000 2.131 258 L HA -0.114 4.234 4.340 0.013 0.000 0.210 258 L C 3.003 179.908 176.870 0.059 0.000 1.092 258 L CA 1.072 55.956 54.840 0.074 0.000 0.759 258 L CB -0.567 41.571 42.059 0.132 0.000 0.903 258 L HN 0.232 nan 8.230 nan 0.000 0.435 259 Q N 0.233 120.071 119.800 0.063 0.000 2.084 259 Q HA -0.144 4.204 4.340 0.013 0.000 0.202 259 Q C 2.200 178.215 176.000 0.024 0.000 0.978 259 Q CA 1.681 57.507 55.803 0.038 0.000 0.844 259 Q CB -0.094 28.668 28.738 0.040 0.000 0.898 259 Q HN 0.528 nan 8.270 nan 0.000 0.426 260 A N 0.990 123.824 122.820 0.023 0.000 2.239 260 A HA -0.050 4.277 4.320 0.013 0.000 0.209 260 A C 0.499 178.090 177.584 0.011 0.000 1.171 260 A CA 0.288 52.333 52.037 0.013 0.000 0.768 260 A CB -0.115 18.890 19.000 0.009 0.000 0.790 260 A HN 0.128 nan 8.150 nan 0.000 0.478 261 R N -0.588 119.921 120.500 0.015 0.000 2.828 261 R HA 0.469 4.816 4.340 0.013 0.000 0.264 261 R C -2.945 173.363 176.300 0.014 0.000 1.022 261 R CA -2.442 53.666 56.100 0.014 0.000 1.021 261 R CB 0.045 30.355 30.300 0.016 0.000 1.163 261 R HN -0.063 nan 8.270 nan 0.000 0.494 262 P HA -0.086 nan 4.420 nan 0.000 0.269 262 P C 0.887 178.195 177.300 0.012 0.000 1.211 262 P CA 0.003 63.109 63.100 0.011 0.000 0.781 262 P CB 0.484 32.190 31.700 0.010 0.000 0.877 263 V N 0.922 120.842 119.914 0.010 0.000 2.407 263 V HA -0.198 3.930 4.120 0.013 0.000 0.248 263 V C 1.364 177.465 176.094 0.012 0.000 1.055 263 V CA 1.947 64.253 62.300 0.009 0.000 1.049 263 V CB -0.938 30.889 31.823 0.005 0.000 0.662 263 V HN 0.556 nan 8.190 nan 0.000 0.455 264 D N 0.009 120.416 120.400 0.012 0.000 2.338 264 D HA 0.033 4.681 4.640 0.013 0.000 0.239 264 D C 1.189 177.500 176.300 0.018 0.000 1.095 264 D CA 0.508 54.517 54.000 0.014 0.000 0.888 264 D CB 0.231 41.039 40.800 0.012 0.000 0.899 264 D HN 0.446 nan 8.370 nan 0.000 0.525 265 S N -0.386 115.326 115.700 0.020 0.000 2.843 265 S HA 0.204 4.682 4.470 0.013 0.000 0.249 265 S C 0.414 175.031 174.600 0.030 0.000 1.047 265 S CA -0.542 57.672 58.200 0.023 0.000 1.042 265 S CB 0.616 63.827 63.200 0.019 0.000 0.936 265 S HN 0.169 nan 8.310 nan 0.000 0.531 266 R N 1.759 122.279 120.500 0.034 0.000 2.681 266 R HA 0.432 4.779 4.340 0.013 0.000 0.277 266 R C -0.777 175.555 176.300 0.054 0.000 1.563 266 R CA -0.401 55.727 56.100 0.047 0.000 1.673 266 R CB 0.542 30.870 30.300 0.046 0.000 1.258 266 R HN 0.048 nan 8.270 nan 0.000 0.650 267 Q N 3.019 122.851 119.800 0.053 0.000 2.271 267 Q HA 0.539 4.886 4.340 0.013 0.000 0.268 267 Q C -1.575 174.461 176.000 0.059 0.000 1.021 267 Q CA -0.682 55.154 55.803 0.056 0.000 0.802 267 Q CB 2.491 31.255 28.738 0.043 0.000 1.282 267 Q HN 0.600 nan 8.270 nan 0.000 0.431 268 L N -0.244 121.021 121.223 0.070 0.000 2.947 268 L HA 0.476 4.824 4.340 0.013 0.000 0.267 268 L C -1.187 175.730 176.870 0.078 0.000 1.004 268 L CA -1.134 53.748 54.840 0.070 0.000 0.937 268 L CB 1.609 43.710 42.059 0.069 0.000 1.496 268 L HN 0.298 nan 8.230 nan 0.000 0.409 269 Q N 2.161 122.006 119.800 0.075 0.000 2.281 269 Q HA 0.426 4.773 4.340 0.013 0.000 0.267 269 Q C -1.112 174.943 176.000 0.090 0.000 1.053 269 Q CA 0.012 55.863 55.803 0.080 0.000 0.905 269 Q CB 1.428 30.210 28.738 0.073 0.000 1.195 269 Q HN 0.466 nan 8.270 nan 0.000 0.398 270 L N 1.893 123.179 121.223 0.104 0.000 2.362 270 L HA 0.738 5.086 4.340 0.013 0.000 0.275 270 L C -0.231 176.715 176.870 0.127 0.000 0.998 270 L CA -0.168 54.740 54.840 0.114 0.000 0.820 270 L CB 2.129 44.274 42.059 0.143 0.000 1.270 270 L HN 0.609 nan 8.230 nan 0.000 0.415 271 G N 1.099 109.973 108.800 0.122 0.000 2.682 271 G HA2 0.612 4.580 3.960 0.013 0.000 0.300 271 G HA3 0.612 4.580 3.960 0.013 0.000 0.300 271 G C -1.546 173.439 174.900 0.143 0.000 1.391 271 G CA -0.382 44.802 45.100 0.140 0.000 0.990 271 G HN 0.575 nan 8.290 nan 0.000 0.501 272 T N 0.308 114.958 114.554 0.159 0.000 2.894 272 T HA 0.610 4.968 4.350 0.013 0.000 0.309 272 T C -1.261 173.568 174.700 0.214 0.000 1.208 272 T CA -0.471 61.752 62.100 0.204 0.000 1.016 272 T CB 0.940 69.925 68.868 0.194 0.000 1.192 272 T HN 0.237 nan 8.240 nan 0.000 0.491 273 F N 2.534 122.534 119.950 0.082 0.000 2.418 273 F HA 0.566 5.099 4.527 0.010 0.000 0.341 273 F C 1.599 177.464 175.800 0.109 0.000 1.120 273 F CA 1.463 59.504 58.000 0.068 0.000 1.232 273 F CB 0.647 39.669 39.000 0.036 0.000 1.175 273 F HN 1.080 nan 8.300 nan 0.000 0.569 274 G N 2.294 111.205 108.800 0.186 0.000 2.693 274 G HA2 0.103 4.071 3.960 0.013 0.000 0.226 274 G HA3 0.103 4.071 3.960 0.013 0.000 0.226 274 G C -1.461 173.499 174.900 0.100 0.000 1.354 274 G CA -0.171 45.020 45.100 0.150 0.000 0.873 274 G HN 0.921 nan 8.290 nan 0.000 0.562 275 D N -1.089 119.298 120.400 -0.022 0.000 2.755 275 D HA 0.561 5.208 4.640 0.013 0.000 0.277 275 D C -1.129 174.931 176.300 -0.400 0.000 1.261 275 D CA -0.058 53.874 54.000 -0.114 0.000 0.759 275 D CB 1.311 42.095 40.800 -0.027 0.000 1.279 275 D HN 0.773 nan 8.370 nan 0.000 0.420 276 N N 0.859 119.346 118.700 -0.355 0.000 2.636 276 N HA 0.049 4.796 4.740 0.013 0.000 0.261 276 N C -0.023 175.429 175.510 -0.096 0.000 1.195 276 N CA -0.221 52.602 53.050 -0.378 0.000 0.902 276 N CB 1.911 39.894 38.487 -0.839 0.000 1.627 276 N HN 0.549 nan 8.380 nan 0.000 0.491 277 Q N 2.422 122.207 119.800 -0.026 0.000 2.197 277 Q HA -0.137 4.210 4.340 0.013 0.000 0.207 277 Q C 1.701 177.818 176.000 0.196 0.000 0.984 277 Q CA 1.447 57.300 55.803 0.084 0.000 0.869 277 Q CB 0.073 28.875 28.738 0.106 0.000 0.906 277 Q HN 0.716 nan 8.270 nan 0.000 0.426 278 L N 0.135 121.455 121.223 0.163 0.000 2.021 278 L HA -0.244 4.103 4.340 0.013 0.000 0.215 278 L C 1.843 178.847 176.870 0.224 0.000 1.074 278 L CA 1.143 56.110 54.840 0.212 0.000 0.760 278 L CB -0.236 41.944 42.059 0.202 0.000 0.889 278 L HN 0.325 nan 8.230 nan 0.000 0.433 279 L N -0.062 121.267 121.223 0.176 0.000 2.353 279 L HA -0.215 4.133 4.340 0.013 0.000 0.220 279 L C 1.883 178.790 176.870 0.061 0.000 1.133 279 L CA 1.392 56.319 54.840 0.146 0.000 0.798 279 L CB -1.122 41.039 42.059 0.169 0.000 0.922 279 L HN 0.318 nan 8.230 nan 0.000 0.445 280 D N -1.771 118.641 120.400 0.020 0.000 2.347 280 D HA -0.064 4.583 4.640 0.013 0.000 0.215 280 D C 1.766 177.846 176.300 -0.367 0.000 0.976 280 D CA 0.900 54.782 54.000 -0.197 0.000 0.884 280 D CB 0.169 40.779 40.800 -0.318 0.000 0.915 280 D HN 0.328 nan 8.370 nan 0.000 0.526 281 F N -0.460 119.483 119.950 -0.013 0.000 2.740 281 F HA 0.189 4.727 4.527 0.018 0.000 0.304 281 F C 0.685 176.464 175.800 -0.035 0.000 1.098 281 F CA -0.606 57.381 58.000 -0.022 0.000 1.258 281 F CB 0.366 39.352 39.000 -0.023 0.000 1.061 281 F HN -0.201 nan 8.300 nan 0.000 0.598 282 L N 2.786 124.078 121.223 0.114 0.000 2.499 282 L HA 0.130 4.477 4.340 0.013 0.000 0.273 282 L C -1.295 175.581 176.870 0.011 0.000 1.195 282 L CA -1.339 53.511 54.840 0.015 0.000 0.882 282 L CB 0.333 42.353 42.059 -0.065 0.000 1.133 282 L HN -0.151 nan 8.230 nan 0.000 0.483 283 P HA -0.182 nan 4.420 nan 0.000 0.215 283 P C -0.112 177.195 177.300 0.012 0.000 1.157 283 P CA 0.789 63.893 63.100 0.007 0.000 0.874 283 P CB -0.025 31.676 31.700 0.002 0.000 0.790 284 L N 2.101 123.332 121.223 0.013 0.000 2.477 284 L HA 0.214 4.561 4.340 0.013 0.000 0.272 284 L C -2.260 174.647 176.870 0.062 0.000 1.157 284 L CA -1.944 52.923 54.840 0.044 0.000 0.889 284 L CB -0.515 41.584 42.059 0.067 0.000 1.158 284 L HN -0.070 nan 8.230 nan 0.000 0.473 285 P HA 0.199 nan 4.420 nan 0.000 0.279 285 P C -1.379 175.981 177.300 0.100 0.000 1.239 285 P CA -0.224 62.913 63.100 0.061 0.000 0.789 285 P CB 1.399 33.122 31.700 0.038 0.000 0.933 286 V N 3.107 123.088 119.914 0.112 0.000 2.612 286 V HA 0.209 4.337 4.120 0.013 0.000 0.301 286 V C -0.139 176.035 176.094 0.133 0.000 1.059 286 V CA -0.773 61.619 62.300 0.153 0.000 0.886 286 V CB 1.602 33.567 31.823 0.237 0.000 1.007 286 V HN 0.447 nan 8.190 nan 0.000 0.426 287 N N 3.286 122.076 118.700 0.150 0.000 2.497 287 N HA 0.609 5.356 4.740 0.013 0.000 0.268 287 N C -0.090 175.553 175.510 0.222 0.000 1.171 287 N CA 0.163 53.335 53.050 0.203 0.000 0.948 287 N CB 1.632 40.318 38.487 0.332 0.000 1.069 287 N HN 0.951 nan 8.380 nan 0.000 0.460 288 A N 2.683 125.633 122.820 0.217 0.000 2.356 288 A HA 0.571 4.899 4.320 0.013 0.000 0.310 288 A C -0.511 177.158 177.584 0.143 0.000 1.075 288 A CA -0.668 51.462 52.037 0.154 0.000 0.746 288 A CB 0.888 19.955 19.000 0.112 0.000 1.221 288 A HN 0.502 nan 8.150 nan 0.000 0.443 289 M N 2.809 122.390 119.600 -0.031 0.000 2.103 289 M HA 0.383 4.871 4.480 0.013 0.000 0.350 289 M C 0.226 176.439 176.300 -0.146 0.000 1.100 289 M CA -0.195 54.999 55.300 -0.177 0.000 1.042 289 M CB 0.408 32.652 32.600 -0.594 0.000 1.368 289 M HN 0.836 nan 8.290 nan 0.000 0.404 290 A N 4.105 126.890 122.820 -0.059 0.000 2.309 290 A HA 0.505 4.833 4.320 0.013 0.000 0.298 290 A C 0.264 177.775 177.584 -0.121 0.000 1.165 290 A CA -0.506 51.503 52.037 -0.046 0.000 0.821 290 A CB 0.652 19.655 19.000 0.005 0.000 1.102 290 A HN 0.763 nan 8.150 nan 0.000 0.500 291 Q N 0.732 120.394 119.800 -0.230 0.000 2.474 291 Q HA 0.080 4.428 4.340 0.013 0.000 0.256 291 Q C -0.406 175.365 176.000 -0.382 0.000 1.048 291 Q CA 0.356 55.925 55.803 -0.390 0.000 0.922 291 Q CB 0.482 28.794 28.738 -0.710 0.000 1.288 291 Q HN 0.714 nan 8.270 nan 0.000 0.484 292 Q N 1.440 121.079 119.800 -0.268 0.000 2.810 292 Q HA 0.065 4.412 4.340 0.013 0.000 0.236 292 Q C 0.071 175.975 176.000 -0.160 0.000 1.278 292 Q CA -0.153 55.556 55.803 -0.156 0.000 1.065 292 Q CB 0.268 28.955 28.738 -0.085 0.000 1.364 292 Q HN 0.623 nan 8.270 nan 0.000 0.570 293 H N 0.898 119.935 119.070 -0.055 0.000 2.319 293 H HA -0.180 4.389 4.556 0.021 0.000 0.297 293 H C 2.154 177.439 175.328 -0.071 0.000 1.097 293 H CA 1.936 57.944 56.048 -0.066 0.000 1.285 293 H CB 0.080 29.805 29.762 -0.061 0.000 1.368 293 H HN 0.684 nan 8.280 nan 0.000 0.495 294 G N -0.134 108.708 108.800 0.070 0.000 2.422 294 G HA2 -0.319 3.649 3.960 0.013 0.000 0.218 294 G HA3 -0.319 3.649 3.960 0.013 0.000 0.218 294 G C 1.719 176.601 174.900 -0.030 0.000 1.146 294 G CA 0.919 46.023 45.100 0.006 0.000 0.769 294 G HN 0.295 nan 8.290 nan 0.000 0.547 295 Q N 0.367 120.146 119.800 -0.035 0.000 2.079 295 Q HA 0.070 4.418 4.340 0.013 0.000 0.200 295 Q C 2.483 178.443 176.000 -0.066 0.000 0.974 295 Q CA 1.015 56.789 55.803 -0.048 0.000 0.840 295 Q CB -0.377 28.335 28.738 -0.044 0.000 0.898 295 Q HN 0.561 nan 8.270 nan 0.000 0.430 296 I N -0.016 120.510 120.570 -0.074 0.000 2.208 296 I HA -0.311 3.867 4.170 0.013 0.000 0.245 296 I C 2.124 178.169 176.117 -0.121 0.000 1.097 296 I CA 1.192 62.440 61.300 -0.087 0.000 1.363 296 I CB -0.475 37.470 38.000 -0.092 0.000 1.051 296 I HN 0.262 nan 8.210 nan 0.000 0.413 297 A N 0.516 123.255 122.820 -0.135 0.000 1.930 297 A HA -0.067 4.261 4.320 0.013 0.000 0.217 297 A C 2.532 180.004 177.584 -0.188 0.000 1.175 297 A CA 1.557 53.463 52.037 -0.217 0.000 0.627 297 A CB -0.712 18.168 19.000 -0.200 0.000 0.815 297 A HN 0.422 nan 8.150 nan 0.000 0.443 298 A N -0.804 121.944 122.820 -0.121 0.000 1.877 298 A HA -0.092 4.235 4.320 0.013 0.000 0.216 298 A C 2.309 179.835 177.584 -0.096 0.000 1.186 298 A CA 2.317 54.297 52.037 -0.094 0.000 0.620 298 A CB -1.257 17.703 19.000 -0.066 0.000 0.822 298 A HN 0.413 nan 8.150 nan 0.000 0.443 299 T N 0.182 114.675 114.554 -0.101 0.000 2.777 299 T HA 0.041 4.399 4.350 0.013 0.000 0.266 299 T C 2.209 176.833 174.700 -0.127 0.000 1.040 299 T CA 1.453 63.481 62.100 -0.120 0.000 1.141 299 T CB -0.394 68.403 68.868 -0.118 0.000 0.868 299 T HN 0.580 nan 8.240 nan 0.000 0.444 300 A N 1.313 124.068 122.820 -0.108 0.000 1.898 300 A HA 0.025 4.352 4.320 0.013 0.000 0.216 300 A C 2.226 179.870 177.584 0.100 0.000 1.181 300 A CA 1.148 53.168 52.037 -0.027 0.000 0.620 300 A CB -0.777 18.158 19.000 -0.109 0.000 0.819 300 A HN 0.392 nan 8.150 nan 0.000 0.442 301 L N 0.189 121.394 121.223 -0.030 0.000 2.017 301 L HA -0.152 4.196 4.340 0.013 0.000 0.208 301 L C 2.129 179.012 176.870 0.022 0.000 1.073 301 L CA 2.417 57.287 54.840 0.050 0.000 0.745 301 L CB -0.891 41.126 42.059 -0.069 0.000 0.894 301 L HN 0.538 nan 8.230 nan 0.000 0.432 302 E N -0.475 119.704 120.200 -0.034 0.000 2.113 302 E HA -0.308 4.049 4.350 0.013 0.000 0.210 302 E C 2.174 178.744 176.600 -0.051 0.000 1.040 302 E CA 2.351 58.721 56.400 -0.050 0.000 0.847 302 E CB -0.433 29.218 29.700 -0.080 0.000 0.755 302 E HN 0.544 nan 8.360 nan 0.000 0.459 303 L N -0.011 121.174 121.223 -0.064 0.000 2.056 303 L HA -0.169 4.178 4.340 0.013 0.000 0.207 303 L C 2.561 179.412 176.870 -0.031 0.000 1.078 303 L CA 1.027 55.819 54.840 -0.079 0.000 0.749 303 L CB -0.412 41.569 42.059 -0.131 0.000 0.901 303 L HN 0.145 nan 8.230 nan 0.000 0.433 304 A N 0.056 122.861 122.820 -0.025 0.000 1.898 304 A HA -0.115 4.213 4.320 0.013 0.000 0.216 304 A C 2.258 179.777 177.584 -0.109 0.000 1.181 304 A CA 1.253 53.223 52.037 -0.113 0.000 0.620 304 A CB -0.611 18.215 19.000 -0.290 0.000 0.819 304 A HN 0.347 nan 8.150 nan 0.000 0.442 305 L N -0.927 120.239 121.223 -0.096 0.000 2.093 305 L HA -0.156 4.191 4.340 0.013 0.000 0.208 305 L C 3.074 179.931 176.870 -0.022 0.000 1.085 305 L CA 0.978 55.760 54.840 -0.096 0.000 0.755 305 L CB -0.634 41.376 42.059 -0.080 0.000 0.904 305 L HN 0.455 nan 8.230 nan 0.000 0.435 306 A N 0.279 123.093 122.820 -0.011 0.000 1.898 306 A HA -0.137 4.190 4.320 0.013 0.000 0.216 306 A C 2.555 180.163 177.584 0.041 0.000 1.181 306 A CA 1.634 53.679 52.037 0.012 0.000 0.620 306 A CB -0.595 18.402 19.000 -0.004 0.000 0.819 306 A HN 0.382 nan 8.150 nan 0.000 0.442 307 A N -0.258 122.596 122.820 0.057 0.000 1.933 307 A HA -0.066 4.262 4.320 0.013 0.000 0.218 307 A C 2.139 179.753 177.584 0.049 0.000 1.175 307 A CA 1.575 53.673 52.037 0.103 0.000 0.628 307 A CB -0.510 18.598 19.000 0.179 0.000 0.814 307 A HN 0.503 nan 8.150 nan 0.000 0.444 308 I N -1.186 119.394 120.570 0.018 0.000 2.235 308 I HA -0.148 4.030 4.170 0.013 0.000 0.241 308 I C 2.149 178.341 176.117 0.124 0.000 1.085 308 I CA 1.367 62.690 61.300 0.037 0.000 1.378 308 I CB -0.196 37.797 38.000 -0.010 0.000 1.076 308 I HN 0.345 nan 8.210 nan 0.000 0.415 309 E N -0.036 120.229 120.200 0.109 0.000 2.474 309 E HA -0.029 4.329 4.350 0.013 0.000 0.195 309 E C 0.593 177.242 176.600 0.081 0.000 1.039 309 E CA 0.261 56.735 56.400 0.123 0.000 0.881 309 E CB 0.461 30.235 29.700 0.123 0.000 0.970 309 E HN 0.381 nan 8.360 nan 0.000 0.486 310 E N -0.077 120.163 120.200 0.067 0.000 2.753 310 E HA 0.087 4.444 4.350 0.013 0.000 0.218 310 E C -0.358 176.274 176.600 0.053 0.000 0.956 310 E CA -0.111 56.320 56.400 0.052 0.000 1.244 310 E CB 0.625 30.349 29.700 0.040 0.000 1.114 310 E HN -0.050 nan 8.360 nan 0.000 0.530 311 K N 1.869 122.305 120.400 0.062 0.000 2.948 311 K HA -0.279 4.049 4.320 0.013 0.000 0.253 311 K C -0.694 175.947 176.600 0.068 0.000 0.970 311 K CA 0.879 57.201 56.287 0.059 0.000 0.716 311 K CB -1.019 31.509 32.500 0.047 0.000 1.249 311 K HN 0.265 nan 8.250 nan 0.000 0.483 312 R N 0.003 120.550 120.500 0.079 0.000 2.445 312 R HA 0.489 4.837 4.340 0.013 0.000 0.308 312 R C -1.254 175.135 176.300 0.149 0.000 0.961 312 R CA -0.931 55.222 56.100 0.089 0.000 0.862 312 R CB 1.048 31.378 30.300 0.050 0.000 1.144 312 R HN 0.181 nan 8.270 nan 0.000 0.447 313 Y N 1.359 121.658 120.300 -0.001 0.000 2.399 313 Y HA 0.291 4.848 4.550 0.012 0.000 0.327 313 Y C -1.689 174.213 175.900 0.003 0.000 1.111 313 Y CA -0.576 57.525 58.100 0.001 0.000 1.047 313 Y CB 2.450 40.905 38.460 -0.008 0.000 1.259 313 Y HN 0.805 nan 8.280 nan 0.000 0.434 314 E N 7.618 127.663 120.200 -0.258 0.000 2.255 314 E HA 0.342 4.699 4.350 0.013 0.000 0.256 314 E C -2.706 173.767 176.600 -0.212 0.000 0.887 314 E CA -2.206 54.116 56.400 -0.131 0.000 0.782 314 E CB 1.704 31.363 29.700 -0.067 0.000 1.214 314 E HN 0.375 nan 8.360 nan 0.000 0.417 315 P HA 0.215 nan 4.420 nan 0.000 0.267 315 P C -0.037 177.212 177.300 -0.084 0.000 1.201 315 P CA 0.169 63.228 63.100 -0.067 0.000 0.775 315 P CB 0.633 32.314 31.700 -0.031 0.000 0.854 316 G N -0.886 107.876 108.800 -0.063 0.000 2.333 316 G HA2 0.244 4.212 3.960 0.013 0.000 0.330 316 G HA3 0.244 4.212 3.960 0.013 0.000 0.330 316 G C -1.681 173.104 174.900 -0.192 0.000 1.465 316 G CA -0.845 44.170 45.100 -0.142 0.000 0.996 316 G HN 0.401 nan 8.290 nan 0.000 0.655 317 V N 1.599 121.367 119.914 -0.243 0.000 2.532 317 V HA 0.596 4.723 4.120 0.013 0.000 0.295 317 V C -0.279 175.577 176.094 -0.396 0.000 1.041 317 V CA -0.748 61.438 62.300 -0.189 0.000 0.926 317 V CB 1.627 33.404 31.823 -0.076 0.000 0.992 317 V HN 0.731 nan 8.190 nan 0.000 0.457 318 H N 3.248 122.307 119.070 -0.018 0.000 2.792 318 H HA 0.595 5.159 4.556 0.012 0.000 0.298 318 H C -0.038 175.278 175.328 -0.019 0.000 1.042 318 H CA -0.284 55.750 56.048 -0.023 0.000 1.300 318 H CB 1.681 31.425 29.762 -0.031 0.000 1.431 318 H HN 0.769 nan 8.280 nan 0.000 0.496 319 A N 3.313 126.164 122.820 0.052 0.000 2.310 319 A HA 0.508 4.835 4.320 0.013 0.000 0.299 319 A C 0.005 177.601 177.584 0.021 0.000 1.147 319 A CA -0.536 51.518 52.037 0.028 0.000 0.818 319 A CB 0.764 19.768 19.000 0.008 0.000 1.096 319 A HN 0.433 nan 8.150 nan 0.000 0.495 320 V N 2.336 122.252 119.914 0.004 0.000 2.444 320 V HA 0.533 4.661 4.120 0.013 0.000 0.294 320 V C 0.949 177.027 176.094 -0.027 0.000 1.022 320 V CA -0.342 61.949 62.300 -0.015 0.000 0.850 320 V CB 1.405 33.209 31.823 -0.031 0.000 0.992 320 V HN 1.188 nan 8.190 nan 0.000 0.426 321 G N 4.370 113.154 108.800 -0.027 0.000 2.441 321 G HA2 0.275 4.242 3.960 0.013 0.000 0.243 321 G HA3 0.275 4.242 3.960 0.013 0.000 0.243 321 G C 0.072 174.940 174.900 -0.054 0.000 1.281 321 G CA -0.372 44.707 45.100 -0.034 0.000 0.854 321 G HN 0.644 nan 8.290 nan 0.000 0.560 322 R N 0.728 121.185 120.500 -0.072 0.000 2.582 322 R HA 0.248 4.596 4.340 0.013 0.000 0.271 322 R C 0.032 176.294 176.300 -0.063 0.000 1.078 322 R CA -0.179 55.862 56.100 -0.098 0.000 1.127 322 R CB 0.687 30.889 30.300 -0.163 0.000 1.038 322 R HN 0.457 nan 8.270 nan 0.000 0.500 323 T N 2.890 117.419 114.554 -0.042 0.000 2.817 323 T HA 0.165 4.523 4.350 0.013 0.000 0.293 323 T C -0.569 174.183 174.700 0.087 0.000 0.964 323 T CA -0.174 61.934 62.100 0.014 0.000 1.085 323 T CB 0.352 69.220 68.868 -0.000 0.000 0.921 323 T HN 0.226 nan 8.240 nan 0.000 0.502 324 F N 4.191 124.093 119.950 -0.081 0.000 2.371 324 F HA 0.391 4.924 4.527 0.011 0.000 0.363 324 F C 0.185 175.952 175.800 -0.056 0.000 1.122 324 F CA -1.791 56.161 58.000 -0.080 0.000 1.129 324 F CB 0.256 39.213 39.000 -0.072 0.000 1.173 324 F HN 0.346 nan 8.300 nan 0.000 0.489 325 K N 5.768 126.166 120.400 -0.005 0.000 2.268 325 K HA 0.148 4.475 4.320 0.013 0.000 0.276 325 K C -0.415 175.955 176.600 -0.384 0.000 1.080 325 K CA -0.423 55.742 56.287 -0.203 0.000 0.910 325 K CB 1.188 33.652 32.500 -0.061 0.000 1.163 325 K HN 0.639 nan 8.250 nan 0.000 0.465 326 Q N 3.630 123.057 119.800 -0.621 0.000 2.490 326 Q HA 0.098 4.446 4.340 0.013 0.000 0.226 326 Q C 0.323 176.188 176.000 -0.225 0.000 1.132 326 Q CA -0.117 55.360 55.803 -0.543 0.000 0.928 326 Q CB 0.404 28.731 28.738 -0.685 0.000 1.299 326 Q HN 0.414 nan 8.270 nan 0.000 0.528 327 R N 2.450 122.885 120.500 -0.109 0.000 2.313 327 R HA 0.181 4.528 4.340 0.013 0.000 0.199 327 R C -0.108 176.175 176.300 -0.029 0.000 0.958 327 R CA 0.431 56.498 56.100 -0.056 0.000 1.047 327 R CB 0.311 30.604 30.300 -0.012 0.000 0.955 327 R HN 0.510 nan 8.270 nan 0.000 0.481 328 I N 0.736 121.292 120.570 -0.023 0.000 2.382 328 I HA 0.189 4.366 4.170 0.013 0.000 0.285 328 I C 0.008 176.120 176.117 -0.009 0.000 1.007 328 I CA -0.427 60.875 61.300 0.003 0.000 1.142 328 I CB 1.946 39.969 38.000 0.038 0.000 1.289 328 I HN -0.102 nan 8.210 nan 0.000 0.453 329 S N 0.000 115.693 115.700 -0.011 0.000 2.498 329 S HA 0.000 4.478 4.470 0.013 0.000 0.327 329 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 329 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 329 S HN 0.000 nan 8.310 nan 0.000 0.517