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 1pwh_1_D DATA FIRST_RESID 1 DATA SEQUENCE MAAQESLHVK TPLRDSMALS KVAGTSVFLK MDSSQPSGSF KIRGIGHLCK DATA SEQUENCE MKAKQGCKHF VCSSAGNAGM ATAYAARRLG LPATIVVPST TPALTIERLK DATA SEQUENCE NEGATVEVVG EMLDEAIQLA KALEKNNPGW VYISPFDDPL IWEGHTSLVK DATA SEQUENCE ELKETLSAKP GAIVLSVGGG GLLCGVVQGL REVGWEDVPI IAMETFGAHS DATA SEQUENCE FHAAVKEGKL VTLPKITSVA KALGVNTVGA QTLKLFYEHP IFSEVISDQE DATA SEQUENCE AVTAIEKFVD DEKILVEPAC GAALAAVYSG VVCRLQAEAR LQTPLASLVV DATA SEQUENCE IVCGGSNISL AQLQALKAQL GLNELLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 A N -0.369 122.450 122.820 -0.001 0.000 2.485 2 A HA 0.923 5.242 4.320 -0.001 0.000 0.292 2 A C 1.047 178.627 177.584 -0.007 0.000 1.147 2 A CA 0.164 52.199 52.037 -0.004 0.000 0.750 2 A CB 0.517 19.514 19.000 -0.005 0.000 1.331 2 A HN 0.643 nan 8.150 nan 0.000 0.419 3 A N -0.440 122.374 122.820 -0.009 0.000 2.054 3 A HA -0.182 4.138 4.320 -0.001 0.000 0.223 3 A C 1.127 178.702 177.584 -0.015 0.000 1.169 3 A CA 2.198 54.227 52.037 -0.013 0.000 0.655 3 A CB -0.610 18.383 19.000 -0.011 0.000 0.812 3 A HN 0.739 nan 8.150 nan 0.000 0.462 4 Q N -0.582 119.210 119.800 -0.012 0.000 2.600 4 Q HA 0.276 4.615 4.340 -0.001 0.000 0.276 4 Q C 0.755 176.750 176.000 -0.009 0.000 1.006 4 Q CA 0.589 56.383 55.803 -0.014 0.000 0.942 4 Q CB 0.208 28.938 28.738 -0.014 0.000 1.383 4 Q HN 0.698 nan 8.270 nan 0.000 0.414 5 E N -0.929 119.267 120.200 -0.008 0.000 2.357 5 E HA 0.255 4.605 4.350 -0.001 0.000 0.202 5 E C -0.345 176.264 176.600 0.016 0.000 0.855 5 E CA 0.307 56.710 56.400 0.005 0.000 1.048 5 E CB 0.864 30.567 29.700 0.006 0.000 1.037 5 E HN 0.086 nan 8.360 nan 0.000 0.499 6 S N -0.228 115.461 115.700 -0.019 0.000 2.538 6 S HA 0.388 4.858 4.470 -0.001 0.000 0.288 6 S C 0.429 175.002 174.600 -0.045 0.000 1.108 6 S CA -0.559 57.622 58.200 -0.031 0.000 0.971 6 S CB 1.382 64.480 63.200 -0.171 0.000 1.041 6 S HN 0.139 nan 8.310 nan 0.000 0.483 7 L N 2.298 123.554 121.223 0.056 0.000 2.270 7 L HA 0.056 4.396 4.340 -0.001 0.000 0.210 7 L C 1.409 178.384 176.870 0.175 0.000 1.104 7 L CA 0.659 55.573 54.840 0.122 0.000 0.804 7 L CB -0.258 41.882 42.059 0.135 0.000 0.937 7 L HN 0.732 nan 8.230 nan 0.000 0.450 8 H N -0.185 118.947 119.070 0.104 0.000 2.505 8 H HA 0.524 5.080 4.556 -0.000 0.000 0.358 8 H C -0.403 174.959 175.328 0.058 0.000 1.304 8 H CA -0.421 55.671 56.048 0.073 0.000 1.393 8 H CB 1.360 31.164 29.762 0.070 0.000 1.591 8 H HN -0.103 nan 8.280 nan 0.000 0.595 9 V N -1.968 117.975 119.914 0.048 0.000 3.102 9 V HA 0.449 4.569 4.120 -0.001 0.000 0.312 9 V C -0.534 175.627 176.094 0.111 0.000 1.135 9 V CA -1.403 60.885 62.300 -0.020 0.000 1.022 9 V CB 1.956 33.777 31.823 -0.004 0.000 1.056 9 V HN 0.749 nan 8.190 nan 0.000 0.436 10 K N 2.713 123.151 120.400 0.065 0.000 2.349 10 K HA 0.434 4.753 4.320 -0.001 0.000 0.289 10 K C 0.248 176.888 176.600 0.067 0.000 1.064 10 K CA 0.095 56.436 56.287 0.091 0.000 0.947 10 K CB 0.833 33.368 32.500 0.058 0.000 1.007 10 K HN 1.011 nan 8.250 nan 0.000 0.478 11 T N 0.793 115.394 114.554 0.078 0.000 2.934 11 T HA 0.385 4.735 4.350 -0.001 0.000 0.283 11 T C -2.392 172.336 174.700 0.047 0.000 1.005 11 T CA -2.315 59.820 62.100 0.058 0.000 1.041 11 T CB 1.178 70.087 68.868 0.068 0.000 1.042 11 T HN 0.180 nan 8.240 nan 0.000 0.505 12 P HA 0.287 nan 4.420 nan 0.000 0.269 12 P C -1.046 176.269 177.300 0.025 0.000 1.209 12 P CA -0.588 62.524 63.100 0.020 0.000 0.776 12 P CB 0.285 31.992 31.700 0.012 0.000 0.876 13 L N 3.168 124.391 121.223 -0.000 0.000 2.356 13 L HA 0.369 4.709 4.340 -0.001 0.000 0.264 13 L C 0.104 176.926 176.870 -0.079 0.000 1.029 13 L CA -0.506 54.333 54.840 -0.002 0.000 0.897 13 L CB 0.006 42.068 42.059 0.004 0.000 1.256 13 L HN 0.203 nan 8.230 nan 0.000 0.444 14 R N 2.129 122.611 120.500 -0.030 0.000 2.441 14 R HA 0.222 4.562 4.340 -0.001 0.000 0.284 14 R C -0.661 175.591 176.300 -0.080 0.000 1.070 14 R CA -0.471 55.593 56.100 -0.060 0.000 1.047 14 R CB 0.779 31.081 30.300 0.003 0.000 1.016 14 R HN 0.558 nan 8.270 nan 0.000 0.477 15 D N 2.250 122.555 120.400 -0.158 0.000 2.380 15 D HA 0.029 4.668 4.640 -0.001 0.000 0.230 15 D C -1.120 175.213 176.300 0.056 0.000 1.154 15 D CA 0.215 54.164 54.000 -0.084 0.000 0.859 15 D CB 1.140 41.826 40.800 -0.190 0.000 1.045 15 D HN 0.389 nan 8.370 nan 0.000 0.495 16 S N 4.085 119.868 115.700 0.139 0.000 2.411 16 S HA 0.168 4.638 4.470 -0.001 0.000 0.294 16 S C 1.228 175.876 174.600 0.080 0.000 1.115 16 S CA -0.670 57.585 58.200 0.091 0.000 1.071 16 S CB 0.478 63.742 63.200 0.107 0.000 0.967 16 S HN 0.435 nan 8.310 nan 0.000 0.488 17 M N 5.118 124.748 119.600 0.050 0.000 2.254 17 M HA 0.160 4.639 4.480 -0.001 0.000 0.265 17 M C 2.093 178.415 176.300 0.038 0.000 1.066 17 M CA 1.397 56.722 55.300 0.042 0.000 1.123 17 M CB -1.155 31.460 32.600 0.026 0.000 1.388 17 M HN 0.815 nan 8.290 nan 0.000 0.425 18 A N -0.365 122.479 122.820 0.040 0.000 1.845 18 A HA -0.130 4.190 4.320 -0.001 0.000 0.215 18 A C 1.986 179.608 177.584 0.062 0.000 1.195 18 A CA 1.594 53.663 52.037 0.054 0.000 0.616 18 A CB -0.941 18.096 19.000 0.061 0.000 0.832 18 A HN 0.401 nan 8.150 nan 0.000 0.443 19 L N 0.070 121.323 121.223 0.049 0.000 2.217 19 L HA -0.043 4.296 4.340 -0.001 0.000 0.211 19 L C 2.665 179.518 176.870 -0.029 0.000 1.107 19 L CA 1.677 56.504 54.840 -0.021 0.000 0.783 19 L CB -0.477 41.540 42.059 -0.070 0.000 0.919 19 L HN 0.274 nan 8.230 nan 0.000 0.442 20 S N -0.727 114.975 115.700 0.003 0.000 2.399 20 S HA -0.203 4.267 4.470 -0.001 0.000 0.231 20 S C 2.014 176.609 174.600 -0.008 0.000 1.022 20 S CA 1.108 59.304 58.200 -0.007 0.000 0.983 20 S CB -0.140 63.073 63.200 0.022 0.000 0.803 20 S HN 0.369 nan 8.310 nan 0.000 0.480 21 K N 0.968 121.373 120.400 0.009 0.000 2.057 21 K HA -0.037 4.283 4.320 -0.001 0.000 0.206 21 K C 1.888 178.494 176.600 0.010 0.000 1.050 21 K CA 1.087 57.381 56.287 0.012 0.000 0.935 21 K CB -0.131 32.384 32.500 0.025 0.000 0.715 21 K HN 0.164 nan 8.250 nan 0.000 0.439 22 V N 0.880 120.805 119.914 0.017 0.000 2.427 22 V HA -0.170 3.949 4.120 -0.001 0.000 0.248 22 V C 2.186 178.270 176.094 -0.015 0.000 1.051 22 V CA 1.942 64.256 62.300 0.022 0.000 1.048 22 V CB -0.338 31.521 31.823 0.059 0.000 0.666 22 V HN 0.425 nan 8.190 nan 0.000 0.456 23 A N -0.643 122.149 122.820 -0.046 0.000 2.169 23 A HA 0.368 4.688 4.320 -0.001 0.000 0.212 23 A C 2.045 179.595 177.584 -0.057 0.000 1.153 23 A CA 1.020 53.017 52.037 -0.066 0.000 0.756 23 A CB -0.454 18.488 19.000 -0.096 0.000 0.813 23 A HN 1.174 nan 8.150 nan 0.000 0.471 24 G N -1.169 107.606 108.800 -0.041 0.000 2.168 24 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.257 24 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.257 24 G C 0.399 175.270 174.900 -0.050 0.000 0.997 24 G CA 1.352 46.430 45.100 -0.038 0.000 0.708 24 G HN 1.866 nan 8.290 nan 0.000 0.520 25 T N -2.195 112.322 114.554 -0.062 0.000 2.886 25 T HA 0.596 4.946 4.350 -0.001 0.000 0.330 25 T C 0.056 174.699 174.700 -0.095 0.000 1.488 25 T CA 0.882 62.933 62.100 -0.081 0.000 1.054 25 T CB 1.240 70.046 68.868 -0.103 0.000 1.348 25 T HN 1.438 nan 8.240 nan 0.000 0.489 26 S N 1.731 117.363 115.700 -0.113 0.000 2.626 26 S HA 0.377 4.847 4.470 -0.001 0.000 0.303 26 S C -0.228 174.233 174.600 -0.232 0.000 1.256 26 S CA -0.121 57.996 58.200 -0.139 0.000 1.069 26 S CB -0.646 62.438 63.200 -0.193 0.000 0.807 26 S HN 0.715 nan 8.310 nan 0.000 0.500 27 V N 7.290 127.141 119.914 -0.105 0.000 2.531 27 V HA 0.509 4.628 4.120 -0.001 0.000 0.301 27 V C -0.459 175.758 176.094 0.204 0.000 1.034 27 V CA -0.693 61.560 62.300 -0.077 0.000 0.865 27 V CB 1.317 33.118 31.823 -0.036 0.000 0.995 27 V HN 0.873 nan 8.190 nan 0.000 0.424 28 F N 4.386 124.325 119.950 -0.019 0.000 2.492 28 F HA 0.689 5.216 4.527 -0.001 0.000 0.327 28 F C -0.206 175.601 175.800 0.011 0.000 1.079 28 F CA -1.175 56.826 58.000 0.002 0.000 0.967 28 F CB 2.045 41.047 39.000 0.003 0.000 1.169 28 F HN 0.189 nan 8.300 nan 0.000 0.472 29 L N 2.452 123.814 121.223 0.232 0.000 2.356 29 L HA 0.417 4.756 4.340 -0.001 0.000 0.277 29 L C -0.616 176.329 176.870 0.125 0.000 0.996 29 L CA -1.025 53.910 54.840 0.159 0.000 0.822 29 L CB 1.932 44.113 42.059 0.204 0.000 1.256 29 L HN 0.378 nan 8.230 nan 0.000 0.413 30 K N 4.086 124.543 120.400 0.094 0.000 2.231 30 K HA 0.318 4.637 4.320 -0.001 0.000 0.275 30 K C -0.066 176.578 176.600 0.074 0.000 1.105 30 K CA -0.337 55.996 56.287 0.077 0.000 0.931 30 K CB 0.438 32.973 32.500 0.058 0.000 1.296 30 K HN 0.395 nan 8.250 nan 0.000 0.446 31 M N 3.467 123.118 119.600 0.085 0.000 3.584 31 M HA -0.013 4.466 4.480 -0.001 0.000 0.190 31 M C -0.206 176.144 176.300 0.083 0.000 1.679 31 M CA 0.399 55.756 55.300 0.095 0.000 1.744 31 M CB -0.957 31.693 32.600 0.084 0.000 1.228 31 M HN 0.423 nan 8.290 nan 0.000 0.532 32 D N 0.121 120.570 120.400 0.083 0.000 2.363 32 D HA -0.035 4.605 4.640 -0.001 0.000 0.226 32 D C 1.682 178.037 176.300 0.092 0.000 1.020 32 D CA 0.525 54.584 54.000 0.097 0.000 0.892 32 D CB 0.304 41.185 40.800 0.134 0.000 0.900 32 D HN 0.508 nan 8.370 nan 0.000 0.531 33 S N -1.428 114.325 115.700 0.089 0.000 2.481 33 S HA -0.035 4.434 4.470 -0.001 0.000 0.231 33 S C 1.837 176.466 174.600 0.049 0.000 0.996 33 S CA 0.376 58.623 58.200 0.078 0.000 0.942 33 S CB 0.067 63.332 63.200 0.108 0.000 0.768 33 S HN -0.046 nan 8.310 nan 0.000 0.520 34 S N 1.241 116.969 115.700 0.046 0.000 2.562 34 S HA 0.153 4.623 4.470 -0.001 0.000 0.221 34 S C 0.838 175.437 174.600 -0.003 0.000 0.975 34 S CA -0.061 58.152 58.200 0.022 0.000 0.918 34 S CB -0.140 63.078 63.200 0.030 0.000 0.772 34 S HN 0.517 nan 8.310 nan 0.000 0.531 35 Q N 1.263 121.064 119.800 0.002 0.000 2.540 35 Q HA 0.064 4.404 4.340 -0.001 0.000 0.256 35 Q C -1.540 174.384 176.000 -0.127 0.000 1.084 35 Q CA -0.880 54.906 55.803 -0.029 0.000 0.956 35 Q CB -0.502 28.236 28.738 0.000 0.000 1.303 35 Q HN 0.069 nan 8.270 nan 0.000 0.509 36 P HA -0.177 nan 4.420 nan 0.000 0.214 36 P C 1.172 178.127 177.300 -0.575 0.000 1.163 36 P CA 2.077 64.858 63.100 -0.532 0.000 0.889 36 P CB 0.082 31.230 31.700 -0.920 0.000 0.790 37 S N -2.567 112.855 115.700 -0.464 0.000 2.603 37 S HA 0.272 4.742 4.470 -0.001 0.000 0.220 37 S C 1.575 176.091 174.600 -0.140 0.000 0.967 37 S CA 0.542 58.582 58.200 -0.267 0.000 0.920 37 S CB -0.834 62.278 63.200 -0.147 0.000 0.773 37 S HN 0.325 nan 8.310 nan 0.000 0.529 38 G N 0.523 109.251 108.800 -0.120 0.000 2.176 38 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.232 38 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.232 38 G C 0.085 174.973 174.900 -0.019 0.000 0.986 38 G CA 0.133 45.201 45.100 -0.054 0.000 0.643 38 G HN 1.658 nan 8.290 nan 0.000 0.522 39 S N -1.074 114.603 115.700 -0.038 0.000 2.625 39 S HA 0.649 5.118 4.470 -0.001 0.000 0.271 39 S C 0.726 175.310 174.600 -0.027 0.000 1.161 39 S CA -0.027 58.172 58.200 -0.001 0.000 0.820 39 S CB 0.714 63.882 63.200 -0.052 0.000 1.137 39 S HN 1.369 nan 8.310 nan 0.000 0.470 40 F N 0.753 120.682 119.950 -0.035 0.000 2.307 40 F HA 0.169 4.696 4.527 -0.001 0.000 0.301 40 F C 1.870 177.661 175.800 -0.016 0.000 1.076 40 F CA 0.720 58.689 58.000 -0.051 0.000 1.383 40 F CB -0.512 38.414 39.000 -0.123 0.000 1.055 40 F HN 0.396 nan 8.300 nan 0.000 0.526 41 K N 1.181 120.988 120.400 -0.988 0.000 2.173 41 K HA -0.224 4.095 4.320 -0.001 0.000 0.207 41 K C 1.996 178.489 176.600 -0.179 0.000 1.046 41 K CA 1.430 57.315 56.287 -0.670 0.000 0.929 41 K CB -0.926 31.274 32.500 -0.500 0.000 0.720 41 K HN 0.457 nan 8.250 nan 0.000 0.453 42 I N 1.372 121.882 120.570 -0.100 0.000 2.567 42 I HA -0.221 3.949 4.170 -0.001 0.000 0.257 42 I C 2.047 178.214 176.117 0.083 0.000 1.184 42 I CA 1.065 62.376 61.300 0.019 0.000 1.451 42 I CB -0.058 37.970 38.000 0.047 0.000 1.089 42 I HN 0.067 nan 8.210 nan 0.000 0.441 43 R N -0.160 120.380 120.500 0.068 0.000 2.082 43 R HA -0.092 4.248 4.340 -0.001 0.000 0.228 43 R C 2.307 178.615 176.300 0.012 0.000 1.140 43 R CA 1.651 57.723 56.100 -0.047 0.000 0.920 43 R CB -1.322 28.970 30.300 -0.014 0.000 0.828 43 R HN 0.465 nan 8.270 nan 0.000 0.430 44 G N 1.045 109.885 108.800 0.068 0.000 2.394 44 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.215 44 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.215 44 G C 1.410 176.210 174.900 -0.166 0.000 1.165 44 G CA 0.279 45.171 45.100 -0.346 0.000 0.784 44 G HN 0.060 nan 8.290 nan 0.000 0.535 45 I N 1.954 122.468 120.570 -0.094 0.000 2.315 45 I HA -0.069 4.101 4.170 -0.001 0.000 0.248 45 I C 2.992 179.050 176.117 -0.097 0.000 1.117 45 I CA 1.342 62.578 61.300 -0.107 0.000 1.404 45 I CB -1.456 36.480 38.000 -0.107 0.000 1.071 45 I HN 0.233 nan 8.210 nan 0.000 0.419 46 G N -0.501 108.284 108.800 -0.025 0.000 2.422 46 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.218 46 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.218 46 G C 1.680 176.593 174.900 0.022 0.000 1.140 46 G CA 0.519 45.618 45.100 -0.002 0.000 0.775 46 G HN 0.442 nan 8.290 nan 0.000 0.545 47 H N -0.069 118.973 119.070 -0.047 0.000 2.395 47 H HA 0.145 4.701 4.556 -0.001 0.000 0.299 47 H C 2.392 177.677 175.328 -0.072 0.000 1.070 47 H CA 0.842 56.864 56.048 -0.042 0.000 1.356 47 H CB 0.065 29.797 29.762 -0.051 0.000 1.401 47 H HN 0.281 nan 8.280 nan 0.000 0.524 48 L N 0.132 121.313 121.223 -0.070 0.000 2.027 48 L HA -0.211 4.128 4.340 -0.001 0.000 0.206 48 L C 2.694 179.502 176.870 -0.105 0.000 1.074 48 L CA 1.424 56.191 54.840 -0.122 0.000 0.745 48 L CB -0.521 41.459 42.059 -0.130 0.000 0.898 48 L HN 0.391 nan 8.230 nan 0.000 0.433 49 C N 0.003 119.217 119.300 -0.142 0.000 2.413 49 C HA -0.211 4.249 4.460 -0.001 0.000 0.278 49 C C 2.740 177.731 174.990 0.002 0.000 1.224 49 C CA 1.300 60.224 59.018 -0.157 0.000 1.732 49 C CB -0.789 26.589 27.740 -0.604 0.000 2.050 49 C HN 0.501 nan 8.230 nan 0.000 0.463 50 K N 0.543 120.896 120.400 -0.078 0.000 2.089 50 K HA -0.216 4.104 4.320 -0.001 0.000 0.210 50 K C 1.895 178.456 176.600 -0.066 0.000 1.048 50 K CA 1.887 58.142 56.287 -0.053 0.000 0.926 50 K CB -0.459 31.999 32.500 -0.069 0.000 0.714 50 K HN 0.377 nan 8.250 nan 0.000 0.448 51 M N 0.136 119.648 119.600 -0.147 0.000 2.077 51 M HA -0.045 4.434 4.480 -0.001 0.000 0.261 51 M C 1.741 178.006 176.300 -0.058 0.000 1.070 51 M CA 1.692 56.900 55.300 -0.153 0.000 1.125 51 M CB -0.144 32.303 32.600 -0.255 0.000 1.339 51 M HN -0.070 nan 8.290 nan 0.000 0.409 52 K N -0.036 120.361 120.400 -0.003 0.000 2.209 52 K HA 0.040 4.360 4.320 -0.001 0.000 0.204 52 K C 1.778 178.390 176.600 0.020 0.000 1.048 52 K CA 1.392 57.700 56.287 0.034 0.000 0.940 52 K CB -0.590 31.983 32.500 0.121 0.000 0.729 52 K HN 0.445 nan 8.250 nan 0.000 0.451 53 A N 0.639 123.507 122.820 0.080 0.000 1.897 53 A HA -0.096 4.223 4.320 -0.001 0.000 0.215 53 A C 1.614 179.189 177.584 -0.015 0.000 1.181 53 A CA 1.189 53.247 52.037 0.035 0.000 0.620 53 A CB -0.202 18.884 19.000 0.144 0.000 0.821 53 A HN 0.044 nan 8.150 nan 0.000 0.443 54 K N -0.043 120.349 120.400 -0.014 0.000 2.442 54 K HA -0.108 4.212 4.320 -0.001 0.000 0.198 54 K C 1.779 178.361 176.600 -0.030 0.000 1.042 54 K CA 1.152 57.423 56.287 -0.026 0.000 0.958 54 K CB -0.162 32.319 32.500 -0.033 0.000 0.766 54 K HN 0.783 nan 8.250 nan 0.000 0.474 55 Q N -0.366 119.414 119.800 -0.033 0.000 2.424 55 Q HA -0.011 4.329 4.340 -0.001 0.000 0.204 55 Q C 0.485 176.463 176.000 -0.037 0.000 0.933 55 Q CA 0.848 56.631 55.803 -0.033 0.000 0.929 55 Q CB 0.452 29.172 28.738 -0.031 0.000 1.037 55 Q HN 0.363 nan 8.270 nan 0.000 0.511 56 G N 0.555 109.325 108.800 -0.050 0.000 2.184 56 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.206 56 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.206 56 G C 0.254 175.105 174.900 -0.082 0.000 0.995 56 G CA -0.107 44.960 45.100 -0.055 0.000 0.651 56 G HN 0.563 nan 8.290 nan 0.000 0.511 57 C N 0.182 119.407 119.300 -0.125 0.000 2.702 57 C HA 0.724 5.184 4.460 -0.001 0.000 0.411 57 C C 1.342 176.176 174.990 -0.261 0.000 1.286 57 C CA 0.032 58.930 59.018 -0.199 0.000 1.979 57 C CB 1.130 28.675 27.740 -0.324 0.000 2.728 57 C HN 0.261 nan 8.230 nan 0.000 0.652 58 K N 0.472 120.741 120.400 -0.219 0.000 2.402 58 K HA 0.240 4.560 4.320 -0.001 0.000 0.204 58 K C -0.239 176.198 176.600 -0.273 0.000 1.056 58 K CA 0.345 56.517 56.287 -0.192 0.000 1.069 58 K CB -0.196 32.282 32.500 -0.038 0.000 0.888 58 K HN 0.992 nan 8.250 nan 0.000 0.546 59 H N -1.162 117.538 119.070 -0.616 0.000 3.151 59 H HA 0.263 4.819 4.556 -0.001 0.000 0.333 59 H C -1.557 173.256 175.328 -0.859 0.000 1.093 59 H CA -0.572 54.974 56.048 -0.837 0.000 1.342 59 H CB 0.813 29.761 29.762 -1.356 0.000 1.983 59 H HN -0.184 nan 8.280 nan 0.000 0.503 60 F N 4.121 123.945 119.950 -0.209 0.000 2.421 60 F HA 0.514 5.040 4.527 -0.001 0.000 0.337 60 F C -0.264 175.466 175.800 -0.116 0.000 1.105 60 F CA -0.799 57.113 58.000 -0.146 0.000 1.049 60 F CB 1.582 40.492 39.000 -0.149 0.000 1.139 60 F HN 0.149 nan 8.300 nan 0.000 0.479 61 V N 2.193 122.186 119.914 0.130 0.000 2.487 61 V HA 0.485 4.605 4.120 -0.001 0.000 0.298 61 V C -0.857 175.276 176.094 0.066 0.000 1.028 61 V CA -0.872 61.503 62.300 0.126 0.000 0.860 61 V CB 1.614 33.603 31.823 0.277 0.000 0.991 61 V HN 0.927 nan 8.190 nan 0.000 0.427 62 C N 4.615 123.938 119.300 0.040 0.000 2.481 62 C HA 0.730 5.190 4.460 -0.001 0.000 0.324 62 C C 0.365 175.379 174.990 0.041 0.000 1.170 62 C CA -0.275 58.710 59.018 -0.055 0.000 1.361 62 C CB 1.053 28.738 27.740 -0.092 0.000 1.977 62 C HN 1.049 nan 8.230 nan 0.000 0.459 63 S N 4.405 120.157 115.700 0.087 0.000 2.452 63 S HA 0.718 5.188 4.470 -0.001 0.000 0.284 63 S C -0.321 174.335 174.600 0.094 0.000 1.171 63 S CA -0.337 57.947 58.200 0.141 0.000 1.064 63 S CB 1.367 64.710 63.200 0.239 0.000 0.967 63 S HN 1.182 nan 8.310 nan 0.000 0.484 64 S N 1.463 117.209 115.700 0.077 0.000 2.596 64 S HA 0.688 5.158 4.470 -0.001 0.000 0.270 64 S C 0.153 174.789 174.600 0.059 0.000 1.155 64 S CA -0.215 58.023 58.200 0.063 0.000 0.827 64 S CB 1.101 64.319 63.200 0.030 0.000 1.130 64 S HN 1.167 nan 8.310 nan 0.000 0.467 65 A N 0.699 123.552 122.820 0.055 0.000 2.275 65 A HA 0.614 4.934 4.320 -0.001 0.000 0.212 65 A C 1.323 178.928 177.584 0.035 0.000 1.201 65 A CA 0.962 53.027 52.037 0.047 0.000 0.843 65 A CB -0.938 18.091 19.000 0.048 0.000 0.873 65 A HN 1.971 nan 8.150 nan 0.000 0.492 66 G N -0.430 108.386 108.800 0.027 0.000 3.180 66 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.197 66 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.197 66 G C 1.001 175.901 174.900 -0.001 0.000 1.149 66 G CA 0.325 45.435 45.100 0.016 0.000 0.847 66 G HN 0.272 nan 8.290 nan 0.000 0.469 67 N N 1.502 120.197 118.700 -0.009 0.000 2.207 67 N HA 0.075 4.815 4.740 -0.001 0.000 0.182 67 N C 2.510 177.973 175.510 -0.078 0.000 1.020 67 N CA 1.609 54.632 53.050 -0.044 0.000 0.858 67 N CB -0.311 38.145 38.487 -0.050 0.000 0.991 67 N HN 0.575 nan 8.380 nan 0.000 0.427 68 A N 0.888 123.669 122.820 -0.064 0.000 1.969 68 A HA 0.038 4.358 4.320 -0.001 0.000 0.218 68 A C 2.321 179.864 177.584 -0.069 0.000 1.169 68 A CA 1.749 53.740 52.037 -0.076 0.000 0.635 68 A CB -0.978 18.003 19.000 -0.031 0.000 0.810 68 A HN 0.357 nan 8.150 nan 0.000 0.445 69 G N -1.094 107.683 108.800 -0.040 0.000 2.408 69 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.217 69 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.217 69 G C 1.516 176.397 174.900 -0.031 0.000 1.150 69 G CA 1.051 46.133 45.100 -0.031 0.000 0.776 69 G HN 0.319 nan 8.290 nan 0.000 0.542 70 M N 1.151 120.735 119.600 -0.026 0.000 2.132 70 M HA 0.055 4.534 4.480 -0.001 0.000 0.263 70 M C 3.026 179.324 176.300 -0.003 0.000 1.065 70 M CA 1.330 56.623 55.300 -0.013 0.000 1.122 70 M CB -1.042 31.545 32.600 -0.022 0.000 1.365 70 M HN 0.322 nan 8.290 nan 0.000 0.411 71 A N -0.442 122.356 122.820 -0.036 0.000 1.933 71 A HA -0.145 4.175 4.320 -0.001 0.000 0.218 71 A C 2.301 179.860 177.584 -0.042 0.000 1.175 71 A CA 2.252 54.276 52.037 -0.022 0.000 0.628 71 A CB -1.043 17.910 19.000 -0.079 0.000 0.814 71 A HN 0.473 nan 8.150 nan 0.000 0.444 72 T N -0.015 114.473 114.554 -0.111 0.000 2.737 72 T HA 0.050 4.400 4.350 -0.001 0.000 0.265 72 T C 2.257 176.840 174.700 -0.196 0.000 1.038 72 T CA 1.454 63.422 62.100 -0.221 0.000 1.144 72 T CB -0.406 68.345 68.868 -0.195 0.000 0.866 72 T HN 0.583 nan 8.240 nan 0.000 0.434 73 A N 0.429 123.198 122.820 -0.084 0.000 1.933 73 A HA -0.104 4.216 4.320 -0.001 0.000 0.218 73 A C 2.095 179.655 177.584 -0.039 0.000 1.175 73 A CA 1.563 53.569 52.037 -0.052 0.000 0.628 73 A CB -0.927 18.068 19.000 -0.008 0.000 0.814 73 A HN 0.630 nan 8.150 nan 0.000 0.444 74 Y N 0.438 120.674 120.300 -0.106 0.000 2.263 74 Y HA 0.058 4.608 4.550 -0.000 0.000 0.292 74 Y C 2.531 178.367 175.900 -0.107 0.000 1.130 74 Y CA 0.915 58.963 58.100 -0.087 0.000 1.179 74 Y CB -0.455 37.963 38.460 -0.070 0.000 0.998 74 Y HN 0.290 nan 8.280 nan 0.000 0.532 75 A N 0.699 123.363 122.820 -0.260 0.000 1.898 75 A HA -0.062 4.257 4.320 -0.001 0.000 0.216 75 A C 2.441 179.814 177.584 -0.351 0.000 1.181 75 A CA 1.744 53.563 52.037 -0.363 0.000 0.620 75 A CB -1.492 17.301 19.000 -0.344 0.000 0.819 75 A HN 0.592 nan 8.150 nan 0.000 0.442 76 A N -0.157 122.479 122.820 -0.307 0.000 1.865 76 A HA -0.223 4.097 4.320 -0.001 0.000 0.217 76 A C 2.256 179.768 177.584 -0.119 0.000 1.191 76 A CA 1.980 53.951 52.037 -0.110 0.000 0.623 76 A CB -0.573 18.407 19.000 -0.034 0.000 0.826 76 A HN 0.553 nan 8.150 nan 0.000 0.444 77 R N -0.905 119.488 120.500 -0.178 0.000 2.080 77 R HA -0.149 4.191 4.340 -0.001 0.000 0.236 77 R C 2.413 178.595 176.300 -0.197 0.000 1.137 77 R CA 1.569 57.571 56.100 -0.164 0.000 0.943 77 R CB -0.221 29.989 30.300 -0.151 0.000 0.846 77 R HN 0.376 nan 8.270 nan 0.000 0.431 78 R N 0.312 120.614 120.500 -0.330 0.000 2.120 78 R HA -0.101 4.239 4.340 -0.001 0.000 0.234 78 R C 1.958 178.158 176.300 -0.166 0.000 1.123 78 R CA 1.049 56.974 56.100 -0.291 0.000 0.975 78 R CB -0.303 29.722 30.300 -0.457 0.000 0.866 78 R HN 0.354 nan 8.270 nan 0.000 0.446 79 L N -0.015 121.127 121.223 -0.134 0.000 2.611 79 L HA 0.200 4.539 4.340 -0.001 0.000 0.229 79 L C 0.760 177.607 176.870 -0.037 0.000 1.137 79 L CA 0.118 54.925 54.840 -0.054 0.000 0.901 79 L CB -0.017 42.053 42.059 0.017 0.000 1.098 79 L HN 0.259 nan 8.230 nan 0.000 0.456 80 G N 1.401 110.163 108.800 -0.063 0.000 2.366 80 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.299 80 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.299 80 G C -0.197 174.668 174.900 -0.059 0.000 1.020 80 G CA 0.352 45.416 45.100 -0.059 0.000 1.026 80 G HN 0.296 nan 8.290 nan 0.000 0.512 81 L N -0.878 120.315 121.223 -0.050 0.000 2.350 81 L HA 0.574 4.914 4.340 -0.001 0.000 0.260 81 L C -2.121 174.662 176.870 -0.146 0.000 1.015 81 L CA -2.670 52.115 54.840 -0.092 0.000 0.821 81 L CB 2.420 44.445 42.059 -0.058 0.000 1.370 81 L HN -0.078 nan 8.230 nan 0.000 0.416 82 P HA 0.427 nan 4.420 nan 0.000 0.274 82 P C -1.497 175.437 177.300 -0.610 0.000 1.246 82 P CA -0.382 62.383 63.100 -0.558 0.000 0.795 82 P CB 0.965 32.116 31.700 -0.916 0.000 1.006 83 A N 0.193 122.720 122.820 -0.488 0.000 2.540 83 A HA 0.639 4.959 4.320 -0.001 0.000 0.297 83 A C -1.088 176.499 177.584 0.005 0.000 1.056 83 A CA -0.354 51.590 52.037 -0.156 0.000 0.700 83 A CB 0.885 19.866 19.000 -0.033 0.000 1.280 83 A HN 0.381 nan 8.150 nan 0.000 0.398 84 T N 3.183 117.801 114.554 0.107 0.000 2.824 84 T HA 0.579 4.929 4.350 -0.001 0.000 0.282 84 T C -0.573 174.180 174.700 0.089 0.000 0.993 84 T CA -0.317 61.856 62.100 0.122 0.000 0.967 84 T CB 0.800 69.756 68.868 0.148 0.000 0.960 84 T HN 0.454 nan 8.240 nan 0.000 0.441 85 I N 3.647 124.264 120.570 0.078 0.000 2.382 85 I HA 0.357 4.527 4.170 -0.001 0.000 0.286 85 I C -0.117 176.048 176.117 0.080 0.000 1.002 85 I CA -0.988 60.351 61.300 0.065 0.000 1.135 85 I CB 1.300 39.323 38.000 0.038 0.000 1.288 85 I HN 0.324 nan 8.210 nan 0.000 0.448 86 V N 7.202 127.174 119.914 0.096 0.000 2.385 86 V HA 0.426 4.545 4.120 -0.001 0.000 0.269 86 V C 0.142 176.287 176.094 0.084 0.000 1.043 86 V CA -0.529 61.830 62.300 0.098 0.000 0.906 86 V CB 2.074 33.970 31.823 0.122 0.000 0.995 86 V HN 0.548 nan 8.190 nan 0.000 0.467 87 V N 7.757 127.713 119.914 0.069 0.000 2.823 87 V HA 0.719 4.839 4.120 -0.001 0.000 0.312 87 V C -2.346 173.781 176.094 0.055 0.000 1.072 87 V CA -2.271 60.065 62.300 0.061 0.000 0.937 87 V CB 3.212 35.066 31.823 0.050 0.000 1.013 87 V HN 0.738 nan 8.190 nan 0.000 0.430 88 P HA 0.173 nan 4.420 nan 0.000 0.274 88 P C 0.751 178.074 177.300 0.039 0.000 1.237 88 P CA 0.093 63.220 63.100 0.046 0.000 0.793 88 P CB 1.072 32.799 31.700 0.045 0.000 0.977 89 S N -0.084 115.637 115.700 0.035 0.000 2.465 89 S HA -0.167 4.302 4.470 -0.001 0.000 0.241 89 S C 1.563 176.180 174.600 0.030 0.000 1.000 89 S CA 1.882 60.101 58.200 0.031 0.000 0.964 89 S CB -1.922 61.295 63.200 0.028 0.000 0.763 89 S HN 0.669 nan 8.310 nan 0.000 0.512 90 T N -1.398 113.174 114.554 0.030 0.000 3.072 90 T HA 0.041 4.391 4.350 -0.001 0.000 0.266 90 T C 0.872 175.590 174.700 0.029 0.000 1.127 90 T CA 0.893 63.011 62.100 0.029 0.000 1.107 90 T CB -0.805 68.081 68.868 0.029 0.000 0.910 90 T HN 0.385 nan 8.240 nan 0.000 0.513 91 T N 3.657 118.230 114.554 0.031 0.000 2.870 91 T HA 0.324 4.673 4.350 -0.001 0.000 0.300 91 T C -2.647 172.069 174.700 0.028 0.000 0.989 91 T CA -1.815 60.304 62.100 0.030 0.000 1.139 91 T CB 0.196 69.084 68.868 0.033 0.000 0.920 91 T HN 0.107 nan 8.240 nan 0.000 0.537 92 P HA 0.143 nan 4.420 nan 0.000 0.262 92 P C 0.346 177.660 177.300 0.023 0.000 1.182 92 P CA -0.120 62.995 63.100 0.023 0.000 0.761 92 P CB 0.361 32.075 31.700 0.023 0.000 0.795 93 A N 4.671 127.504 122.820 0.022 0.000 1.948 93 A HA -0.182 4.138 4.320 -0.001 0.000 0.220 93 A C 1.873 179.469 177.584 0.020 0.000 1.177 93 A CA 1.292 53.342 52.037 0.021 0.000 0.636 93 A CB -1.246 17.766 19.000 0.019 0.000 0.815 93 A HN 0.647 nan 8.150 nan 0.000 0.449 94 L N -0.203 121.031 121.223 0.019 0.000 2.191 94 L HA -0.114 4.226 4.340 -0.001 0.000 0.212 94 L C 2.049 178.929 176.870 0.018 0.000 1.103 94 L CA 2.487 57.338 54.840 0.017 0.000 0.769 94 L CB -1.204 40.866 42.059 0.017 0.000 0.908 94 L HN 0.406 nan 8.230 nan 0.000 0.438 95 T N 0.138 114.704 114.554 0.019 0.000 2.978 95 T HA -0.005 4.345 4.350 -0.001 0.000 0.262 95 T C 2.065 176.777 174.700 0.020 0.000 1.063 95 T CA 0.432 62.543 62.100 0.019 0.000 1.140 95 T CB 0.231 69.111 68.868 0.020 0.000 0.886 95 T HN 0.137 nan 8.240 nan 0.000 0.470 96 I N 1.678 122.261 120.570 0.022 0.000 2.142 96 I HA -0.101 4.069 4.170 -0.001 0.000 0.240 96 I C 2.559 178.690 176.117 0.023 0.000 1.078 96 I CA 1.432 62.746 61.300 0.025 0.000 1.343 96 I CB -0.971 37.045 38.000 0.026 0.000 1.046 96 I HN 0.205 nan 8.210 nan 0.000 0.405 97 E N 0.575 120.788 120.200 0.021 0.000 2.085 97 E HA -0.249 4.101 4.350 -0.001 0.000 0.194 97 E C 2.192 178.802 176.600 0.018 0.000 0.994 97 E CA 1.094 57.506 56.400 0.019 0.000 0.801 97 E CB -0.466 29.244 29.700 0.017 0.000 0.743 97 E HN 0.364 nan 8.360 nan 0.000 0.453 98 R N 0.512 121.023 120.500 0.017 0.000 2.103 98 R HA -0.168 4.172 4.340 -0.001 0.000 0.242 98 R C 2.255 178.565 176.300 0.017 0.000 1.142 98 R CA 1.049 57.158 56.100 0.016 0.000 0.960 98 R CB -0.507 29.801 30.300 0.013 0.000 0.858 98 R HN 0.076 nan 8.270 nan 0.000 0.439 99 L N 1.155 122.389 121.223 0.018 0.000 1.989 99 L HA -0.156 4.184 4.340 -0.001 0.000 0.211 99 L C 2.029 178.911 176.870 0.019 0.000 1.071 99 L CA 1.960 56.811 54.840 0.018 0.000 0.749 99 L CB -0.759 41.312 42.059 0.021 0.000 0.890 99 L HN 0.212 nan 8.230 nan 0.000 0.431 100 K N -0.710 119.703 120.400 0.020 0.000 2.063 100 K HA -0.182 4.137 4.320 -0.001 0.000 0.208 100 K C 1.773 178.382 176.600 0.016 0.000 1.048 100 K CA 1.448 57.746 56.287 0.019 0.000 0.928 100 K CB -0.266 32.247 32.500 0.022 0.000 0.713 100 K HN 0.348 nan 8.250 nan 0.000 0.442 101 N N 1.114 119.824 118.700 0.017 0.000 2.289 101 N HA -0.138 4.602 4.740 -0.001 0.000 0.184 101 N C 1.166 176.688 175.510 0.020 0.000 1.016 101 N CA 0.933 53.993 53.050 0.017 0.000 0.872 101 N CB -0.033 38.465 38.487 0.018 0.000 0.973 101 N HN 0.222 nan 8.380 nan 0.000 0.433 102 E N -0.190 120.024 120.200 0.024 0.000 2.511 102 E HA 0.048 4.398 4.350 -0.001 0.000 0.196 102 E C 1.055 177.660 176.600 0.009 0.000 1.066 102 E CA 0.290 56.710 56.400 0.033 0.000 0.871 102 E CB -0.163 29.565 29.700 0.046 0.000 0.863 102 E HN 0.441 nan 8.360 nan 0.000 0.520 103 G N 0.629 109.431 108.800 0.003 0.000 2.157 103 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.239 103 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.239 103 G C 0.444 175.332 174.900 -0.019 0.000 0.982 103 G CA 0.175 45.268 45.100 -0.011 0.000 0.650 103 G HN 0.530 nan 8.290 nan 0.000 0.527 104 A N -0.322 122.493 122.820 -0.008 0.000 2.264 104 A HA 0.852 5.172 4.320 -0.001 0.000 0.304 104 A C 0.504 178.100 177.584 0.020 0.000 1.100 104 A CA 0.603 52.637 52.037 -0.006 0.000 0.839 104 A CB 0.804 19.803 19.000 -0.002 0.000 1.121 104 A HN 0.704 nan 8.150 nan 0.000 0.496 105 T N 0.851 115.430 114.554 0.041 0.000 2.837 105 T HA 0.515 4.865 4.350 -0.001 0.000 0.285 105 T C -0.309 174.434 174.700 0.072 0.000 0.984 105 T CA -0.251 61.890 62.100 0.068 0.000 1.049 105 T CB 1.047 69.981 68.868 0.111 0.000 0.947 105 T HN 0.429 nan 8.240 nan 0.000 0.472 106 V N 2.763 122.715 119.914 0.064 0.000 2.581 106 V HA 0.583 4.702 4.120 -0.001 0.000 0.303 106 V C -0.201 175.934 176.094 0.068 0.000 1.041 106 V CA -0.789 61.548 62.300 0.062 0.000 0.907 106 V CB 1.836 33.687 31.823 0.047 0.000 0.994 106 V HN 0.781 nan 8.190 nan 0.000 0.442 107 E N 2.408 122.652 120.200 0.073 0.000 2.220 107 E HA 0.544 4.893 4.350 -0.001 0.000 0.256 107 E C -1.214 175.423 176.600 0.062 0.000 0.881 107 E CA -0.269 56.174 56.400 0.071 0.000 0.766 107 E CB 1.858 31.611 29.700 0.089 0.000 1.187 107 E HN 0.455 nan 8.360 nan 0.000 0.419 108 V N 4.104 124.049 119.914 0.051 0.000 2.509 108 V HA 0.537 4.657 4.120 -0.001 0.000 0.284 108 V C -0.430 175.691 176.094 0.044 0.000 1.047 108 V CA -0.707 61.620 62.300 0.046 0.000 0.952 108 V CB 1.620 33.466 31.823 0.039 0.000 0.988 108 V HN 0.488 nan 8.190 nan 0.000 0.469 109 V N 5.175 125.115 119.914 0.044 0.000 2.637 109 V HA 0.710 4.830 4.120 -0.001 0.000 0.274 109 V C 0.188 176.304 176.094 0.037 0.000 1.004 109 V CA 0.623 62.948 62.300 0.040 0.000 0.894 109 V CB 0.542 32.392 31.823 0.045 0.000 1.046 109 V HN 1.571 nan 8.190 nan 0.000 0.467 110 G N 5.448 114.267 108.800 0.032 0.000 2.801 110 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.244 110 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.244 110 G C 0.355 175.274 174.900 0.032 0.000 1.385 110 G CA 0.674 45.791 45.100 0.029 0.000 0.894 110 G HN 1.601 nan 8.290 nan 0.000 0.562 111 E N -1.392 118.826 120.200 0.029 0.000 2.460 111 E HA 0.246 4.596 4.350 -0.001 0.000 0.200 111 E C 0.969 177.588 176.600 0.032 0.000 1.011 111 E CA -0.229 56.189 56.400 0.030 0.000 0.912 111 E CB 0.170 29.886 29.700 0.026 0.000 0.953 111 E HN 0.360 nan 8.360 nan 0.000 0.494 112 M N 1.928 121.547 119.600 0.032 0.000 2.146 112 M HA 0.134 4.614 4.480 -0.001 0.000 0.352 112 M C 1.061 177.389 176.300 0.046 0.000 1.343 112 M CA -0.185 55.136 55.300 0.034 0.000 1.115 112 M CB 1.295 33.913 32.600 0.029 0.000 1.657 112 M HN 0.240 nan 8.290 nan 0.000 0.471 113 L N 2.423 123.678 121.223 0.054 0.000 2.189 113 L HA -0.251 4.089 4.340 -0.001 0.000 0.214 113 L C 1.476 178.395 176.870 0.082 0.000 1.097 113 L CA 1.572 56.458 54.840 0.076 0.000 0.764 113 L CB -0.089 42.023 42.059 0.089 0.000 0.900 113 L HN 0.670 nan 8.230 nan 0.000 0.436 114 D N -0.372 120.067 120.400 0.065 0.000 2.144 114 D HA -0.250 4.390 4.640 -0.001 0.000 0.199 114 D C 1.908 178.235 176.300 0.045 0.000 0.984 114 D CA 1.239 55.273 54.000 0.056 0.000 0.834 114 D CB 0.156 40.981 40.800 0.041 0.000 0.955 114 D HN 0.491 nan 8.370 nan 0.000 0.465 115 E N 0.355 120.581 120.200 0.043 0.000 2.152 115 E HA -0.095 4.255 4.350 -0.001 0.000 0.192 115 E C 1.910 178.539 176.600 0.049 0.000 0.983 115 E CA 0.716 57.139 56.400 0.037 0.000 0.818 115 E CB 0.121 29.841 29.700 0.033 0.000 0.758 115 E HN 0.131 nan 8.360 nan 0.000 0.467 116 A N 0.704 123.564 122.820 0.067 0.000 1.968 116 A HA -0.058 4.262 4.320 -0.001 0.000 0.217 116 A C 2.034 179.689 177.584 0.118 0.000 1.169 116 A CA 0.682 52.773 52.037 0.090 0.000 0.638 116 A CB -0.321 18.736 19.000 0.095 0.000 0.812 116 A HN 0.276 nan 8.150 nan 0.000 0.446 117 I N -0.861 119.775 120.570 0.110 0.000 2.233 117 I HA -0.244 3.926 4.170 -0.001 0.000 0.243 117 I C 2.740 178.855 176.117 -0.004 0.000 1.093 117 I CA 1.513 62.878 61.300 0.109 0.000 1.380 117 I CB -0.395 37.657 38.000 0.087 0.000 1.067 117 I HN 0.502 nan 8.210 nan 0.000 0.413 118 Q N 1.126 120.924 119.800 -0.003 0.000 2.045 118 Q HA -0.278 4.061 4.340 -0.001 0.000 0.206 118 Q C 2.338 178.329 176.000 -0.016 0.000 0.991 118 Q CA 2.048 57.834 55.803 -0.028 0.000 0.851 118 Q CB -0.146 28.587 28.738 -0.008 0.000 0.911 118 Q HN 0.397 nan 8.270 nan 0.000 0.418 119 L N 0.649 121.885 121.223 0.023 0.000 2.017 119 L HA -0.072 4.268 4.340 -0.001 0.000 0.208 119 L C 2.276 179.188 176.870 0.069 0.000 1.073 119 L CA 2.327 57.190 54.840 0.038 0.000 0.745 119 L CB -1.059 41.035 42.059 0.057 0.000 0.894 119 L HN 0.272 nan 8.230 nan 0.000 0.432 120 A N -0.622 122.271 122.820 0.122 0.000 1.940 120 A HA -0.249 4.071 4.320 -0.001 0.000 0.219 120 A C 2.338 180.030 177.584 0.180 0.000 1.176 120 A CA 2.109 54.285 52.037 0.231 0.000 0.631 120 A CB -0.537 18.702 19.000 0.399 0.000 0.814 120 A HN 0.558 nan 8.150 nan 0.000 0.446 121 K N -0.625 119.750 120.400 -0.041 0.000 2.167 121 K HA 0.097 4.417 4.320 -0.001 0.000 0.203 121 K C 2.277 178.845 176.600 -0.055 0.000 1.052 121 K CA 0.798 56.993 56.287 -0.154 0.000 0.956 121 K CB -0.233 32.069 32.500 -0.330 0.000 0.735 121 K HN 0.431 nan 8.250 nan 0.000 0.451 122 A N 1.499 124.295 122.820 -0.040 0.000 1.933 122 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 122 A C 2.087 179.635 177.584 -0.060 0.000 1.175 122 A CA 1.212 53.220 52.037 -0.048 0.000 0.628 122 A CB -0.546 18.430 19.000 -0.041 0.000 0.814 122 A HN 0.138 nan 8.150 nan 0.000 0.444 123 L N -0.866 120.347 121.223 -0.015 0.000 2.056 123 L HA -0.177 4.163 4.340 -0.001 0.000 0.207 123 L C 2.651 179.496 176.870 -0.043 0.000 1.078 123 L CA 1.748 56.545 54.840 -0.071 0.000 0.749 123 L CB -0.445 41.703 42.059 0.147 0.000 0.901 123 L HN 0.602 nan 8.230 nan 0.000 0.433 124 E N 0.717 120.992 120.200 0.125 0.000 2.110 124 E HA -0.293 4.056 4.350 -0.001 0.000 0.193 124 E C 2.182 178.800 176.600 0.030 0.000 0.988 124 E CA 1.352 57.849 56.400 0.162 0.000 0.804 124 E CB 0.099 29.915 29.700 0.193 0.000 0.745 124 E HN 0.316 nan 8.360 nan 0.000 0.458 125 K N -0.141 120.243 120.400 -0.026 0.000 2.228 125 K HA -0.026 4.294 4.320 -0.001 0.000 0.202 125 K C 0.643 177.186 176.600 -0.095 0.000 1.051 125 K CA 1.005 57.260 56.287 -0.053 0.000 0.960 125 K CB 0.268 32.735 32.500 -0.055 0.000 0.743 125 K HN 0.075 nan 8.250 nan 0.000 0.458 126 N N 1.261 119.869 118.700 -0.153 0.000 2.321 126 N HA 0.064 4.803 4.740 -0.001 0.000 0.242 126 N C -1.096 174.220 175.510 -0.324 0.000 1.141 126 N CA 0.036 52.967 53.050 -0.199 0.000 0.864 126 N CB 0.723 39.100 38.487 -0.183 0.000 1.100 126 N HN 0.088 nan 8.380 nan 0.000 0.510 127 N N 1.137 119.614 118.700 -0.371 0.000 2.701 127 N HA 0.199 4.938 4.740 -0.001 0.000 0.258 127 N C -3.012 172.335 175.510 -0.272 0.000 1.262 127 N CA -0.727 51.979 53.050 -0.574 0.000 0.780 127 N CB 2.366 39.933 38.487 -1.534 0.000 1.380 127 N HN -0.114 nan 8.380 nan 0.000 0.548 128 P HA -0.014 nan 4.420 nan 0.000 0.261 128 P C 1.070 178.444 177.300 0.123 0.000 1.165 128 P CA 1.273 64.373 63.100 -0.000 0.000 0.759 128 P CB 0.421 32.113 31.700 -0.012 0.000 0.772 129 G N 0.962 109.840 108.800 0.130 0.000 2.241 129 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.244 129 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.244 129 G C -0.411 174.613 174.900 0.206 0.000 0.998 129 G CA -0.617 44.572 45.100 0.148 0.000 0.621 129 G HN 0.356 nan 8.290 nan 0.000 0.519 130 W N 0.716 121.979 121.300 -0.061 0.000 2.238 130 W HA 0.605 5.265 4.660 -0.001 0.000 0.321 130 W C 0.256 176.757 176.519 -0.031 0.000 1.293 130 W CA -0.554 56.758 57.345 -0.056 0.000 1.204 130 W CB 1.112 30.525 29.460 -0.079 0.000 1.167 130 W HN 0.148 nan 8.180 nan 0.000 0.553 131 V N 4.847 124.832 119.914 0.118 0.000 2.540 131 V HA 0.200 4.319 4.120 -0.001 0.000 0.302 131 V C -0.828 175.384 176.094 0.196 0.000 1.035 131 V CA -1.521 60.855 62.300 0.125 0.000 0.873 131 V CB 1.273 33.118 31.823 0.036 0.000 0.992 131 V HN 0.319 nan 8.190 nan 0.000 0.428 132 Y N 5.816 126.175 120.300 0.098 0.000 2.335 132 Y HA 0.527 5.077 4.550 -0.001 0.000 0.331 132 Y C -0.244 175.695 175.900 0.064 0.000 1.094 132 Y CA -0.439 57.714 58.100 0.088 0.000 1.253 132 Y CB 0.771 39.266 38.460 0.058 0.000 1.203 132 Y HN 0.426 nan 8.280 nan 0.000 0.508 133 I N 6.569 126.720 120.570 -0.698 0.000 2.359 133 I HA 0.123 4.292 4.170 -0.001 0.000 0.284 133 I C 0.196 175.774 176.117 -0.899 0.000 1.018 133 I CA -0.361 60.593 61.300 -0.576 0.000 1.173 133 I CB 0.666 38.496 38.000 -0.283 0.000 1.326 133 I HN 0.638 nan 8.210 nan 0.000 0.462 134 S N 8.001 123.258 115.700 -0.739 0.000 2.572 134 S HA 0.249 4.718 4.470 -0.001 0.000 0.279 134 S C -1.430 173.042 174.600 -0.214 0.000 1.341 134 S CA -0.628 57.322 58.200 -0.416 0.000 1.043 134 S CB 0.880 63.966 63.200 -0.190 0.000 0.887 134 S HN 0.396 nan 8.310 nan 0.000 0.516 135 P HA 0.142 nan 4.420 nan 0.000 0.233 135 P C 0.247 177.708 177.300 0.268 0.000 1.167 135 P CA 0.654 63.818 63.100 0.106 0.000 0.770 135 P CB -0.001 31.830 31.700 0.218 0.000 0.837 136 F N -2.626 117.390 119.950 0.110 0.000 2.370 136 F HA 0.255 4.781 4.527 -0.001 0.000 0.356 136 F C -1.035 174.962 175.800 0.328 0.000 0.820 136 F CA -0.622 57.514 58.000 0.226 0.000 1.018 136 F CB -0.294 38.851 39.000 0.240 0.000 1.050 136 F HN -0.293 nan 8.300 nan 0.000 0.646 137 D N 2.001 121.913 120.400 -0.813 0.000 2.412 137 D HA 0.433 5.073 4.640 -0.001 0.000 0.224 137 D C -1.211 174.894 176.300 -0.324 0.000 1.093 137 D CA 0.124 54.023 54.000 -0.168 0.000 0.850 137 D CB 1.433 42.231 40.800 -0.003 0.000 1.046 137 D HN 0.344 nan 8.370 nan 0.000 0.507 138 D N 3.516 123.506 120.400 -0.684 0.000 2.711 138 D HA 0.085 4.725 4.640 -0.001 0.000 0.204 138 D C -2.254 173.230 176.300 -1.361 0.000 1.257 138 D CA -1.256 52.305 54.000 -0.731 0.000 0.808 138 D CB 2.406 42.956 40.800 -0.418 0.000 1.780 138 D HN 0.069 nan 8.370 nan 0.000 0.537 139 P HA -0.160 nan 4.420 nan 0.000 0.218 139 P C 1.759 178.738 177.300 -0.535 0.000 1.146 139 P CA 0.421 62.886 63.100 -1.058 0.000 0.813 139 P CB 0.551 31.995 31.700 -0.426 0.000 0.778 140 L N -0.550 120.440 121.223 -0.389 0.000 2.046 140 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 140 L C 2.712 179.493 176.870 -0.148 0.000 1.077 140 L CA 1.520 56.281 54.840 -0.132 0.000 0.747 140 L CB -1.571 40.430 42.059 -0.096 0.000 0.896 140 L HN -0.023 nan 8.230 nan 0.000 0.432 141 I N -1.211 119.152 120.570 -0.346 0.000 2.127 141 I HA -0.312 3.858 4.170 -0.001 0.000 0.241 141 I C 2.551 178.457 176.117 -0.352 0.000 1.075 141 I CA 1.400 62.480 61.300 -0.367 0.000 1.334 141 I CB -1.235 36.580 38.000 -0.308 0.000 1.040 141 I HN 0.338 nan 8.210 nan 0.000 0.405 142 W N 1.421 122.617 121.300 -0.173 0.000 2.338 142 W HA -0.207 4.453 4.660 -0.000 0.000 0.304 142 W C 2.592 179.054 176.519 -0.095 0.000 1.212 142 W CA 1.109 58.409 57.345 -0.074 0.000 1.264 142 W CB -1.583 27.885 29.460 0.012 0.000 1.142 142 W HN 0.270 nan 8.180 nan 0.000 0.512 143 E N 0.357 120.584 120.200 0.046 0.000 2.070 143 E HA -0.150 4.199 4.350 -0.001 0.000 0.197 143 E C 2.493 178.951 176.600 -0.235 0.000 1.004 143 E CA 2.435 58.791 56.400 -0.075 0.000 0.805 143 E CB -1.035 28.604 29.700 -0.102 0.000 0.744 143 E HN 0.095 nan 8.360 nan 0.000 0.451 144 G N -0.709 107.889 108.800 -0.336 0.000 2.421 144 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.216 144 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.216 144 G C 1.342 176.161 174.900 -0.135 0.000 1.171 144 G CA 1.132 46.026 45.100 -0.344 0.000 0.775 144 G HN 0.502 nan 8.290 nan 0.000 0.543 145 H N -0.233 118.818 119.070 -0.031 0.000 2.457 145 H HA -0.056 4.499 4.556 -0.001 0.000 0.297 145 H C 2.846 178.157 175.328 -0.027 0.000 1.092 145 H CA 0.933 56.994 56.048 0.022 0.000 1.309 145 H CB 0.090 29.942 29.762 0.150 0.000 1.382 145 H HN 0.270 nan 8.280 nan 0.000 0.535 146 T N 0.171 114.770 114.554 0.075 0.000 2.721 146 T HA -0.250 4.100 4.350 -0.001 0.000 0.268 146 T C 2.360 177.048 174.700 -0.019 0.000 1.038 146 T CA 1.540 63.648 62.100 0.015 0.000 1.145 146 T CB -0.350 68.509 68.868 -0.016 0.000 0.858 146 T HN 0.589 nan 8.240 nan 0.000 0.459 147 S N 1.772 117.440 115.700 -0.053 0.000 2.392 147 S HA -0.143 4.327 4.470 -0.001 0.000 0.232 147 S C 1.976 176.571 174.600 -0.009 0.000 1.041 147 S CA 1.201 59.376 58.200 -0.042 0.000 1.026 147 S CB -0.929 62.188 63.200 -0.137 0.000 0.845 147 S HN 0.546 nan 8.310 nan 0.000 0.465 148 L N 1.273 122.490 121.223 -0.010 0.000 2.042 148 L HA -0.091 4.248 4.340 -0.001 0.000 0.210 148 L C 2.385 179.271 176.870 0.027 0.000 1.076 148 L CA 1.653 56.505 54.840 0.019 0.000 0.749 148 L CB -0.360 41.706 42.059 0.011 0.000 0.893 148 L HN 0.283 nan 8.230 nan 0.000 0.432 149 V N -0.199 119.719 119.914 0.008 0.000 2.453 149 V HA -0.229 3.890 4.120 -0.001 0.000 0.247 149 V C 2.452 178.499 176.094 -0.078 0.000 1.048 149 V CA 1.720 64.019 62.300 -0.002 0.000 1.049 149 V CB -0.633 31.179 31.823 -0.018 0.000 0.672 149 V HN 0.432 nan 8.190 nan 0.000 0.457 150 K N 0.251 120.606 120.400 -0.075 0.000 2.103 150 K HA -0.216 4.104 4.320 -0.001 0.000 0.207 150 K C 2.133 178.702 176.600 -0.051 0.000 1.048 150 K CA 1.760 57.990 56.287 -0.095 0.000 0.930 150 K CB -0.195 32.275 32.500 -0.050 0.000 0.716 150 K HN 0.553 nan 8.250 nan 0.000 0.444 151 E N 0.800 121.003 120.200 0.006 0.000 2.150 151 E HA -0.134 4.216 4.350 -0.001 0.000 0.193 151 E C 2.006 178.644 176.600 0.065 0.000 0.985 151 E CA 0.770 57.194 56.400 0.041 0.000 0.814 151 E CB -0.014 29.725 29.700 0.066 0.000 0.752 151 E HN 0.244 nan 8.360 nan 0.000 0.466 152 L N 0.680 121.957 121.223 0.091 0.000 2.109 152 L HA -0.153 4.186 4.340 -0.001 0.000 0.207 152 L C 2.485 179.512 176.870 0.263 0.000 1.086 152 L CA 0.874 55.843 54.840 0.215 0.000 0.760 152 L CB -0.303 41.961 42.059 0.342 0.000 0.910 152 L HN 0.020 nan 8.230 nan 0.000 0.437 153 K N 1.333 121.719 120.400 -0.023 0.000 2.032 153 K HA -0.232 4.088 4.320 -0.001 0.000 0.209 153 K C 1.924 178.541 176.600 0.028 0.000 1.048 153 K CA 1.980 58.146 56.287 -0.202 0.000 0.927 153 K CB -0.141 32.053 32.500 -0.509 0.000 0.712 153 K HN 0.543 nan 8.250 nan 0.000 0.441 154 E N -1.644 118.564 120.200 0.013 0.000 2.358 154 E HA -0.063 4.287 4.350 -0.001 0.000 0.195 154 E C 1.055 177.696 176.600 0.068 0.000 1.010 154 E CA 1.297 57.718 56.400 0.035 0.000 0.856 154 E CB 0.006 29.715 29.700 0.015 0.000 0.795 154 E HN 0.174 nan 8.360 nan 0.000 0.504 155 T N 0.976 115.588 114.554 0.097 0.000 3.033 155 T HA 0.188 4.537 4.350 -0.001 0.000 0.248 155 T C 0.774 175.546 174.700 0.120 0.000 1.040 155 T CA -0.065 62.087 62.100 0.088 0.000 1.133 155 T CB 0.099 69.009 68.868 0.070 0.000 0.895 155 T HN 0.024 nan 8.240 nan 0.000 0.465 156 L N 1.855 123.203 121.223 0.209 0.000 2.397 156 L HA 0.224 4.563 4.340 -0.001 0.000 0.271 156 L C 1.396 178.388 176.870 0.203 0.000 1.148 156 L CA -0.420 54.562 54.840 0.237 0.000 0.825 156 L CB 1.048 43.297 42.059 0.317 0.000 1.117 156 L HN 0.150 nan 8.230 nan 0.000 0.456 157 S N 1.352 117.146 115.700 0.155 0.000 2.395 157 S HA 0.113 4.583 4.470 -0.001 0.000 0.225 157 S C 0.539 175.206 174.600 0.112 0.000 1.027 157 S CA 0.695 58.966 58.200 0.117 0.000 0.965 157 S CB 0.100 63.353 63.200 0.089 0.000 0.812 157 S HN 0.738 nan 8.310 nan 0.000 0.482 158 A N 1.552 124.422 122.820 0.083 0.000 2.527 158 A HA 0.632 4.951 4.320 -0.001 0.000 0.293 158 A C -0.699 176.801 177.584 -0.140 0.000 1.117 158 A CA -1.133 50.910 52.037 0.010 0.000 0.723 158 A CB 0.919 19.901 19.000 -0.030 0.000 1.313 158 A HN 0.306 nan 8.150 nan 0.000 0.411 159 K N 1.570 121.764 120.400 -0.343 0.000 2.382 159 K HA 0.412 4.732 4.320 -0.001 0.000 0.275 159 K C -2.340 173.843 176.600 -0.695 0.000 1.009 159 K CA -0.815 54.847 56.287 -1.042 0.000 0.970 159 K CB 0.215 31.906 32.500 -1.349 0.000 0.934 159 K HN 0.418 nan 8.250 nan 0.000 0.479 160 P HA -0.008 nan 4.420 nan 0.000 0.273 160 P C 0.342 177.440 177.300 -0.336 0.000 1.250 160 P CA -0.271 62.572 63.100 -0.429 0.000 0.793 160 P CB 0.823 32.319 31.700 -0.340 0.000 1.011 161 G N -0.310 108.337 108.800 -0.256 0.000 2.464 161 G HA2 0.320 4.280 3.960 -0.001 0.000 0.217 161 G HA3 0.320 4.280 3.960 -0.001 0.000 0.217 161 G C 0.384 175.202 174.900 -0.136 0.000 1.138 161 G CA 0.830 45.818 45.100 -0.186 0.000 0.793 161 G HN 0.925 nan 8.290 nan 0.000 0.539 162 A N -1.131 121.608 122.820 -0.135 0.000 2.522 162 A HA 0.554 4.874 4.320 -0.001 0.000 0.291 162 A C -1.965 175.582 177.584 -0.062 0.000 1.039 162 A CA -0.401 51.596 52.037 -0.066 0.000 0.643 162 A CB 0.497 19.461 19.000 -0.060 0.000 1.310 162 A HN 1.029 nan 8.150 nan 0.000 0.436 163 I N -0.669 119.895 120.570 -0.010 0.000 2.499 163 I HA 0.766 4.936 4.170 -0.001 0.000 0.288 163 I C -1.162 174.941 176.117 -0.023 0.000 1.048 163 I CA -0.580 60.711 61.300 -0.015 0.000 1.062 163 I CB 1.944 39.956 38.000 0.020 0.000 1.238 163 I HN 0.450 nan 8.210 nan 0.000 0.426 164 V N 7.396 127.277 119.914 -0.055 0.000 2.539 164 V HA 0.772 4.892 4.120 -0.001 0.000 0.292 164 V C -0.165 175.869 176.094 -0.101 0.000 1.045 164 V CA -0.410 61.848 62.300 -0.070 0.000 0.945 164 V CB 1.178 32.946 31.823 -0.092 0.000 0.993 164 V HN 0.877 nan 8.190 nan 0.000 0.464 165 L N 2.220 123.379 121.223 -0.106 0.000 2.653 165 L HA 0.848 5.188 4.340 -0.001 0.000 0.257 165 L C -0.323 176.461 176.870 -0.143 0.000 0.969 165 L CA -0.617 54.123 54.840 -0.168 0.000 0.869 165 L CB 1.840 43.769 42.059 -0.217 0.000 1.439 165 L HN 0.578 nan 8.230 nan 0.000 0.414 166 S N 0.280 115.876 115.700 -0.173 0.000 2.617 166 S HA 0.926 5.396 4.470 -0.001 0.000 0.283 166 S C -0.324 174.188 174.600 -0.146 0.000 1.189 166 S CA -0.713 57.416 58.200 -0.119 0.000 1.036 166 S CB 1.856 65.002 63.200 -0.091 0.000 1.014 166 S HN 0.711 nan 8.310 nan 0.000 0.522 167 V N 1.899 121.746 119.914 -0.112 0.000 2.495 167 V HA 0.678 4.798 4.120 -0.001 0.000 0.298 167 V C 0.979 176.993 176.094 -0.134 0.000 1.031 167 V CA -0.068 62.130 62.300 -0.169 0.000 0.871 167 V CB 1.282 32.964 31.823 -0.235 0.000 0.988 167 V HN 1.155 nan 8.190 nan 0.000 0.432 168 G N 2.805 111.497 108.800 -0.179 0.000 2.710 168 G HA2 0.314 4.274 3.960 -0.001 0.000 0.215 168 G HA3 0.314 4.274 3.960 -0.001 0.000 0.215 168 G C 1.090 175.749 174.900 -0.401 0.000 1.345 168 G CA 0.766 45.755 45.100 -0.185 0.000 0.812 168 G HN 0.899 nan 8.290 nan 0.000 0.606 169 G N -1.088 107.261 108.800 -0.752 0.000 2.848 169 G HA2 0.412 4.372 3.960 -0.001 0.000 0.213 169 G HA3 0.412 4.372 3.960 -0.001 0.000 0.213 169 G C 1.067 175.398 174.900 -0.949 0.000 1.101 169 G CA 0.869 44.968 45.100 -1.668 0.000 0.778 169 G HN 1.714 nan 8.290 nan 0.000 0.536 170 G N -0.705 107.796 108.800 -0.499 0.000 2.179 170 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.220 170 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.220 170 G C 1.312 176.152 174.900 -0.101 0.000 0.990 170 G CA 0.661 45.559 45.100 -0.336 0.000 0.646 170 G HN 0.963 nan 8.290 nan 0.000 0.517 171 G N 0.688 109.622 108.800 0.223 0.000 2.446 171 G HA2 0.031 3.990 3.960 -0.001 0.000 0.217 171 G HA3 0.031 3.990 3.960 -0.001 0.000 0.217 171 G C 1.759 176.916 174.900 0.428 0.000 1.168 171 G CA 1.735 47.158 45.100 0.538 0.000 0.771 171 G HN 1.087 nan 8.290 nan 0.000 0.551 172 L N 0.404 121.770 121.223 0.240 0.000 2.083 172 L HA 0.145 4.485 4.340 -0.001 0.000 0.209 172 L C 2.558 179.357 176.870 -0.118 0.000 1.083 172 L CA 1.508 56.324 54.840 -0.041 0.000 0.752 172 L CB -0.556 41.242 42.059 -0.435 0.000 0.899 172 L HN 0.256 nan 8.230 nan 0.000 0.433 173 L N -1.386 119.725 121.223 -0.187 0.000 2.017 173 L HA -0.284 4.056 4.340 -0.001 0.000 0.208 173 L C 2.481 179.206 176.870 -0.241 0.000 1.073 173 L CA 1.927 56.619 54.840 -0.247 0.000 0.745 173 L CB -0.356 41.483 42.059 -0.368 0.000 0.894 173 L HN 0.404 nan 8.230 nan 0.000 0.432 174 C N 0.052 119.167 119.300 -0.309 0.000 2.429 174 C HA -0.075 4.385 4.460 -0.001 0.000 0.277 174 C C 2.778 177.659 174.990 -0.181 0.000 1.262 174 C CA 0.728 59.485 59.018 -0.435 0.000 1.733 174 C CB -1.821 25.246 27.740 -1.121 0.000 2.010 174 C HN 0.779 nan 8.230 nan 0.000 0.483 175 G N 0.067 108.876 108.800 0.016 0.000 2.422 175 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.218 175 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.218 175 G C 1.606 176.527 174.900 0.034 0.000 1.140 175 G CA 1.213 46.408 45.100 0.158 0.000 0.775 175 G HN 0.427 nan 8.290 nan 0.000 0.545 176 V N 0.917 120.802 119.914 -0.049 0.000 2.488 176 V HA -0.112 4.008 4.120 -0.001 0.000 0.246 176 V C 3.062 179.072 176.094 -0.139 0.000 1.046 176 V CA 1.505 63.756 62.300 -0.082 0.000 1.053 176 V CB 0.255 32.012 31.823 -0.110 0.000 0.679 176 V HN 0.387 nan 8.190 nan 0.000 0.458 177 V N -1.010 118.766 119.914 -0.229 0.000 2.548 177 V HA -0.253 3.866 4.120 -0.001 0.000 0.249 177 V C 2.200 178.196 176.094 -0.162 0.000 1.055 177 V CA 2.229 64.310 62.300 -0.366 0.000 1.065 177 V CB -0.686 30.879 31.823 -0.431 0.000 0.681 177 V HN 0.589 nan 8.190 nan 0.000 0.462 178 Q N 1.210 120.957 119.800 -0.089 0.000 2.050 178 Q HA -0.059 4.281 4.340 -0.001 0.000 0.202 178 Q C 2.214 178.204 176.000 -0.017 0.000 0.980 178 Q CA 2.336 58.127 55.803 -0.019 0.000 0.840 178 Q CB -0.726 28.033 28.738 0.035 0.000 0.898 178 Q HN 0.680 nan 8.270 nan 0.000 0.424 179 G N 0.805 109.590 108.800 -0.025 0.000 2.402 179 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.216 179 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.216 179 G C 1.288 176.157 174.900 -0.051 0.000 1.162 179 G CA 0.614 45.692 45.100 -0.038 0.000 0.777 179 G HN 0.303 nan 8.290 nan 0.000 0.539 180 L N 0.440 121.658 121.223 -0.009 0.000 2.127 180 L HA 0.017 4.357 4.340 -0.001 0.000 0.211 180 L C 2.910 179.825 176.870 0.074 0.000 1.089 180 L CA 1.313 56.203 54.840 0.084 0.000 0.757 180 L CB -0.569 41.572 42.059 0.136 0.000 0.899 180 L HN 0.191 nan 8.230 nan 0.000 0.434 181 R N -0.281 120.241 120.500 0.037 0.000 2.055 181 R HA -0.093 4.247 4.340 -0.001 0.000 0.228 181 R C 1.783 178.084 176.300 0.002 0.000 1.143 181 R CA 1.303 57.431 56.100 0.045 0.000 0.945 181 R CB -0.323 30.003 30.300 0.043 0.000 0.841 181 R HN 0.519 nan 8.270 nan 0.000 0.429 182 E N 0.582 120.767 120.200 -0.026 0.000 2.526 182 E HA -0.064 4.286 4.350 -0.001 0.000 0.198 182 E C 1.052 177.593 176.600 -0.099 0.000 1.091 182 E CA 0.553 56.926 56.400 -0.044 0.000 0.880 182 E CB 0.287 29.966 29.700 -0.035 0.000 0.873 182 E HN 0.132 nan 8.360 nan 0.000 0.527 183 V N 0.163 119.983 119.914 -0.157 0.000 3.645 183 V HA 0.214 4.334 4.120 -0.001 0.000 0.275 183 V C 1.320 177.220 176.094 -0.324 0.000 1.356 183 V CA 0.705 62.811 62.300 -0.323 0.000 1.051 183 V CB 0.835 32.322 31.823 -0.561 0.000 0.828 183 V HN 0.542 nan 8.190 nan 0.000 0.441 184 G N -0.634 108.097 108.800 -0.114 0.000 2.141 184 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.231 184 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.231 184 G C -0.039 175.028 174.900 0.278 0.000 0.984 184 G CA 0.068 45.191 45.100 0.038 0.000 0.660 184 G HN 0.417 nan 8.290 nan 0.000 0.525 185 W N 2.018 123.345 121.300 0.044 0.000 2.616 185 W HA 0.386 5.045 4.660 -0.000 0.000 0.419 185 W C 1.347 177.921 176.519 0.092 0.000 0.835 185 W CA -0.405 56.971 57.345 0.053 0.000 2.483 185 W CB -0.243 29.248 29.460 0.051 0.000 1.289 185 W HN 0.548 nan 8.180 nan 0.000 0.755 186 E N 0.361 120.727 120.200 0.277 0.000 2.515 186 E HA -0.158 4.192 4.350 -0.001 0.000 0.201 186 E C 0.635 177.290 176.600 0.093 0.000 1.071 186 E CA 1.095 57.641 56.400 0.244 0.000 0.880 186 E CB -0.257 29.541 29.700 0.163 0.000 0.828 186 E HN 0.301 nan 8.360 nan 0.000 0.540 187 D N 0.634 121.078 120.400 0.074 0.000 2.369 187 D HA 0.007 4.647 4.640 -0.001 0.000 0.211 187 D C 0.483 176.755 176.300 -0.047 0.000 1.077 187 D CA -0.329 53.647 54.000 -0.039 0.000 0.842 187 D CB -0.033 40.755 40.800 -0.021 0.000 0.947 187 D HN -0.064 nan 8.370 nan 0.000 0.509 188 V N 3.857 123.796 119.914 0.043 0.000 2.439 188 V HA 0.198 4.318 4.120 -0.001 0.000 0.271 188 V C -1.867 174.295 176.094 0.115 0.000 1.040 188 V CA -1.136 61.190 62.300 0.043 0.000 1.002 188 V CB 0.742 32.602 31.823 0.062 0.000 1.000 188 V HN 0.125 nan 8.190 nan 0.000 0.477 189 P HA 0.301 nan 4.420 nan 0.000 0.272 189 P C -0.634 176.797 177.300 0.217 0.000 1.223 189 P CA -0.135 63.052 63.100 0.145 0.000 0.784 189 P CB 1.296 33.131 31.700 0.225 0.000 0.923 190 I N 2.396 123.131 120.570 0.274 0.000 2.441 190 I HA 0.376 4.545 4.170 -0.001 0.000 0.295 190 I C 0.403 176.684 176.117 0.273 0.000 0.994 190 I CA -0.951 60.478 61.300 0.214 0.000 1.144 190 I CB 1.608 39.708 38.000 0.166 0.000 1.314 190 I HN 0.118 nan 8.210 nan 0.000 0.445 191 I N 5.831 126.504 120.570 0.171 0.000 2.371 191 I HA 0.365 4.535 4.170 -0.001 0.000 0.282 191 I C 0.306 176.492 176.117 0.115 0.000 1.031 191 I CA -0.427 60.974 61.300 0.168 0.000 1.180 191 I CB 1.286 39.300 38.000 0.024 0.000 1.336 191 I HN 0.577 nan 8.210 nan 0.000 0.467 192 A N 8.534 131.469 122.820 0.192 0.000 2.302 192 A HA 0.685 5.005 4.320 -0.001 0.000 0.295 192 A C -0.046 177.612 177.584 0.124 0.000 1.235 192 A CA -0.324 51.802 52.037 0.148 0.000 0.876 192 A CB 0.290 19.466 19.000 0.293 0.000 1.133 192 A HN 0.584 nan 8.150 nan 0.000 0.533 193 M N 2.519 122.141 119.600 0.037 0.000 2.404 193 M HA 0.506 4.985 4.480 -0.001 0.000 0.338 193 M C -0.046 176.260 176.300 0.010 0.000 1.150 193 M CA -0.155 55.152 55.300 0.012 0.000 1.016 193 M CB 1.233 33.819 32.600 -0.024 0.000 1.672 193 M HN 0.891 nan 8.290 nan 0.000 0.448 194 E N 0.147 120.354 120.200 0.012 0.000 2.407 194 E HA 0.565 4.915 4.350 -0.001 0.000 0.279 194 E C -1.237 175.380 176.600 0.028 0.000 1.012 194 E CA -0.941 55.473 56.400 0.023 0.000 0.800 194 E CB 1.209 30.942 29.700 0.055 0.000 1.276 194 E HN 0.581 nan 8.360 nan 0.000 0.452 195 T N -0.811 113.770 114.554 0.045 0.000 2.913 195 T HA 0.417 4.766 4.350 -0.001 0.000 0.287 195 T C -0.155 174.622 174.700 0.129 0.000 1.008 195 T CA -0.740 61.406 62.100 0.078 0.000 1.067 195 T CB 0.584 69.496 68.868 0.073 0.000 0.996 195 T HN 0.413 nan 8.240 nan 0.000 0.513 196 F N 1.633 121.603 119.950 0.033 0.000 2.495 196 F HA 0.460 4.987 4.527 -0.001 0.000 0.365 196 F C 1.332 177.238 175.800 0.177 0.000 1.090 196 F CA 1.007 59.035 58.000 0.047 0.000 1.235 196 F CB -0.112 38.832 39.000 -0.094 0.000 1.119 196 F HN 1.048 nan 8.300 nan 0.000 0.562 197 G N 3.399 112.059 108.800 -0.233 0.000 2.231 197 G HA2 -0.033 3.927 3.960 -0.001 0.000 0.206 197 G HA3 -0.033 3.927 3.960 -0.001 0.000 0.206 197 G C 0.184 175.014 174.900 -0.117 0.000 0.996 197 G CA -0.143 44.891 45.100 -0.111 0.000 0.645 197 G HN 1.638 nan 8.290 nan 0.000 0.498 198 A N 0.866 123.640 122.820 -0.076 0.000 2.579 198 A HA 0.561 4.880 4.320 -0.001 0.000 0.254 198 A C 0.467 177.979 177.584 -0.120 0.000 0.873 198 A CA 0.540 52.504 52.037 -0.120 0.000 1.106 198 A CB -0.339 18.639 19.000 -0.037 0.000 1.222 198 A HN 1.068 nan 8.150 nan 0.000 0.470 199 H N 0.091 119.065 119.070 -0.160 0.000 2.595 199 H HA 0.237 4.792 4.556 -0.001 0.000 0.264 199 H C 0.933 176.240 175.328 -0.035 0.000 1.503 199 H CA 0.432 56.430 56.048 -0.084 0.000 1.142 199 H CB -0.655 29.038 29.762 -0.116 0.000 1.554 199 H HN 0.352 nan 8.280 nan 0.000 0.501 200 S N -0.000 115.599 115.700 -0.168 0.000 2.423 200 S HA -0.174 4.296 4.470 -0.001 0.000 0.231 200 S C 1.734 176.351 174.600 0.029 0.000 1.014 200 S CA 0.316 58.449 58.200 -0.113 0.000 0.965 200 S CB -0.674 62.468 63.200 -0.096 0.000 0.785 200 S HN 0.531 nan 8.310 nan 0.000 0.495 201 F N 1.671 121.571 119.950 -0.083 0.000 2.206 201 F HA -0.009 4.518 4.527 -0.000 0.000 0.298 201 F C 2.567 178.319 175.800 -0.080 0.000 1.090 201 F CA 1.405 59.350 58.000 -0.092 0.000 1.323 201 F CB -0.139 38.809 39.000 -0.086 0.000 1.028 201 F HN 0.265 nan 8.300 nan 0.000 0.492 202 H N 0.198 119.166 119.070 -0.170 0.000 2.389 202 H HA 0.005 4.561 4.556 -0.001 0.000 0.299 202 H C 2.138 177.348 175.328 -0.196 0.000 1.081 202 H CA 1.408 57.308 56.048 -0.246 0.000 1.345 202 H CB -0.303 29.439 29.762 -0.033 0.000 1.393 202 H HN 0.283 nan 8.280 nan 0.000 0.520 203 A N 0.497 123.294 122.820 -0.039 0.000 1.898 203 A HA -0.038 4.282 4.320 -0.001 0.000 0.216 203 A C 2.575 180.062 177.584 -0.162 0.000 1.181 203 A CA 1.590 53.587 52.037 -0.066 0.000 0.620 203 A CB -1.196 17.793 19.000 -0.019 0.000 0.819 203 A HN 0.552 nan 8.150 nan 0.000 0.442 204 A N -0.549 122.161 122.820 -0.184 0.000 1.877 204 A HA -0.007 4.313 4.320 -0.001 0.000 0.216 204 A C 2.246 179.663 177.584 -0.279 0.000 1.186 204 A CA 1.795 53.730 52.037 -0.170 0.000 0.620 204 A CB -1.035 17.905 19.000 -0.100 0.000 0.822 204 A HN 0.373 nan 8.150 nan 0.000 0.443 205 V N 0.215 119.781 119.914 -0.579 0.000 2.287 205 V HA -0.259 3.861 4.120 -0.001 0.000 0.248 205 V C 2.610 178.443 176.094 -0.436 0.000 1.053 205 V CA 2.518 64.345 62.300 -0.788 0.000 1.027 205 V CB -0.608 30.343 31.823 -1.453 0.000 0.646 205 V HN 0.582 nan 8.190 nan 0.000 0.447 206 K N 0.412 120.553 120.400 -0.433 0.000 2.103 206 K HA -0.170 4.149 4.320 -0.001 0.000 0.207 206 K C 1.897 178.412 176.600 -0.142 0.000 1.048 206 K CA 1.660 57.775 56.287 -0.287 0.000 0.930 206 K CB -0.227 32.080 32.500 -0.322 0.000 0.716 206 K HN 0.581 nan 8.250 nan 0.000 0.444 207 E N -1.871 118.258 120.200 -0.119 0.000 2.474 207 E HA 0.128 4.478 4.350 -0.001 0.000 0.195 207 E C 0.618 177.207 176.600 -0.019 0.000 1.039 207 E CA 0.391 56.758 56.400 -0.054 0.000 0.881 207 E CB 0.404 30.078 29.700 -0.043 0.000 0.970 207 E HN 0.490 nan 8.360 nan 0.000 0.486 208 G N 2.625 111.427 108.800 0.003 0.000 2.184 208 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.264 208 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.264 208 G C 0.209 175.143 174.900 0.057 0.000 0.975 208 G CA 1.042 46.186 45.100 0.074 0.000 0.642 208 G HN 0.243 nan 8.290 nan 0.000 0.536 209 K N 0.158 120.576 120.400 0.031 0.000 2.551 209 K HA 0.593 4.913 4.320 -0.001 0.000 0.269 209 K C 0.219 176.834 176.600 0.026 0.000 0.949 209 K CA -1.046 55.262 56.287 0.035 0.000 0.849 209 K CB 1.203 33.714 32.500 0.017 0.000 1.411 209 K HN 0.826 nan 8.250 nan 0.000 0.432 210 L N 0.522 121.773 121.223 0.046 0.000 2.455 210 L HA 0.462 4.801 4.340 -0.001 0.000 0.272 210 L C 0.342 177.224 176.870 0.021 0.000 1.174 210 L CA -0.884 53.980 54.840 0.041 0.000 0.869 210 L CB 0.536 42.640 42.059 0.075 0.000 1.130 210 L HN 0.482 nan 8.230 nan 0.000 0.474 211 V N 0.756 120.670 119.914 0.001 0.000 3.019 211 V HA 0.727 4.846 4.120 -0.001 0.000 0.317 211 V C 0.047 176.133 176.094 -0.014 0.000 1.094 211 V CA -0.366 61.929 62.300 -0.009 0.000 1.000 211 V CB 2.019 33.827 31.823 -0.025 0.000 1.060 211 V HN 0.854 nan 8.190 nan 0.000 0.443 212 T N 4.122 118.665 114.554 -0.017 0.000 2.786 212 T HA 0.574 4.923 4.350 -0.001 0.000 0.283 212 T C -0.640 174.031 174.700 -0.047 0.000 0.992 212 T CA -0.237 61.850 62.100 -0.022 0.000 0.954 212 T CB 1.007 69.875 68.868 -0.000 0.000 0.934 212 T HN 0.586 nan 8.240 nan 0.000 0.440 213 L N 7.134 128.307 121.223 -0.084 0.000 2.433 213 L HA 0.235 4.575 4.340 -0.001 0.000 0.275 213 L C -0.765 176.067 176.870 -0.062 0.000 1.128 213 L CA -1.783 52.987 54.840 -0.116 0.000 0.875 213 L CB 0.431 42.370 42.059 -0.200 0.000 1.171 213 L HN 0.402 nan 8.230 nan 0.000 0.463 214 P HA -0.167 nan 4.420 nan 0.000 0.216 214 P C 0.025 177.316 177.300 -0.015 0.000 1.150 214 P CA 1.313 64.403 63.100 -0.016 0.000 0.843 214 P CB 0.513 32.211 31.700 -0.004 0.000 0.787 215 K N -0.855 119.530 120.400 -0.026 0.000 2.502 215 K HA 0.421 4.740 4.320 -0.001 0.000 0.257 215 K C -0.806 175.771 176.600 -0.038 0.000 0.938 215 K CA -0.858 55.419 56.287 -0.017 0.000 0.819 215 K CB 2.071 34.573 32.500 0.003 0.000 1.333 215 K HN -0.245 nan 8.250 nan 0.000 0.434 216 I N 2.940 123.494 120.570 -0.026 0.000 2.269 216 I HA 0.036 4.206 4.170 -0.001 0.000 0.293 216 I C 1.202 177.315 176.117 -0.007 0.000 1.106 216 I CA 0.332 61.610 61.300 -0.036 0.000 1.248 216 I CB 0.412 38.399 38.000 -0.022 0.000 1.444 216 I HN 0.691 nan 8.210 nan 0.000 0.497 217 T N 3.005 117.557 114.554 -0.003 0.000 3.188 217 T HA 0.063 4.412 4.350 -0.001 0.000 0.250 217 T C 0.832 175.571 174.700 0.065 0.000 1.077 217 T CA 0.018 62.142 62.100 0.041 0.000 0.967 217 T CB 0.040 68.951 68.868 0.072 0.000 1.006 217 T HN 0.517 nan 8.240 nan 0.000 0.552 218 S N -0.135 115.593 115.700 0.047 0.000 2.687 218 S HA 0.412 4.882 4.470 -0.001 0.000 0.283 218 S C 1.612 176.241 174.600 0.049 0.000 1.170 218 S CA -0.336 57.903 58.200 0.066 0.000 1.008 218 S CB 1.422 64.657 63.200 0.058 0.000 1.026 218 S HN 0.306 nan 8.310 nan 0.000 0.541 219 V N 0.973 120.917 119.914 0.051 0.000 3.129 219 V HA 0.376 4.495 4.120 -0.001 0.000 0.259 219 V C 1.224 177.338 176.094 0.034 0.000 1.116 219 V CA 0.996 63.320 62.300 0.040 0.000 1.127 219 V CB -1.245 30.601 31.823 0.038 0.000 0.742 219 V HN 0.852 nan 8.190 nan 0.000 0.474 220 A N 1.428 124.269 122.820 0.034 0.000 3.048 220 A HA 0.297 4.617 4.320 -0.001 0.000 0.264 220 A C 1.569 179.167 177.584 0.024 0.000 1.796 220 A CA -0.329 51.724 52.037 0.028 0.000 1.445 220 A CB -0.482 18.534 19.000 0.026 0.000 1.074 220 A HN 0.370 nan 8.150 nan 0.000 0.621 221 K N 0.947 121.362 120.400 0.026 0.000 2.160 221 K HA -0.198 4.122 4.320 -0.001 0.000 0.206 221 K C 1.848 178.465 176.600 0.028 0.000 1.047 221 K CA 1.493 57.795 56.287 0.025 0.000 0.930 221 K CB -0.561 31.957 32.500 0.029 0.000 0.720 221 K HN 0.667 nan 8.250 nan 0.000 0.450 222 A N 0.392 123.231 122.820 0.031 0.000 2.216 222 A HA -0.064 4.256 4.320 -0.001 0.000 0.214 222 A C 1.728 179.332 177.584 0.033 0.000 1.160 222 A CA 0.891 52.952 52.037 0.040 0.000 0.725 222 A CB -0.130 18.899 19.000 0.047 0.000 0.784 222 A HN 0.106 nan 8.150 nan 0.000 0.472 223 L N -1.383 119.849 121.223 0.014 0.000 2.664 223 L HA 0.236 4.576 4.340 -0.001 0.000 0.233 223 L C 1.819 178.673 176.870 -0.027 0.000 1.113 223 L CA 0.505 55.339 54.840 -0.011 0.000 0.896 223 L CB -0.285 41.769 42.059 -0.008 0.000 1.163 223 L HN 0.304 nan 8.230 nan 0.000 0.497 224 G N 0.350 109.145 108.800 -0.008 0.000 3.100 224 G HA2 0.170 4.130 3.960 -0.001 0.000 0.246 224 G HA3 0.170 4.130 3.960 -0.001 0.000 0.246 224 G C -0.088 174.806 174.900 -0.009 0.000 0.898 224 G CA 0.003 45.096 45.100 -0.013 0.000 1.934 224 G HN 0.053 nan 8.290 nan 0.000 0.600 225 V N 1.238 121.129 119.914 -0.039 0.000 2.318 225 V HA 0.070 4.189 4.120 -0.001 0.000 0.271 225 V C 0.922 176.994 176.094 -0.037 0.000 1.030 225 V CA -0.737 61.550 62.300 -0.022 0.000 0.844 225 V CB 0.853 32.607 31.823 -0.115 0.000 1.015 225 V HN 0.445 nan 8.190 nan 0.000 0.460 226 N N 2.252 120.947 118.700 -0.008 0.000 2.322 226 N HA -0.128 4.612 4.740 -0.001 0.000 0.189 226 N C 0.757 176.250 175.510 -0.027 0.000 1.012 226 N CA 1.489 54.521 53.050 -0.030 0.000 0.880 226 N CB 0.026 38.509 38.487 -0.008 0.000 0.967 226 N HN 0.725 nan 8.380 nan 0.000 0.439 227 T N -0.576 113.986 114.554 0.013 0.000 3.293 227 T HA 0.343 4.693 4.350 -0.001 0.000 0.320 227 T C -0.554 174.185 174.700 0.066 0.000 0.995 227 T CA -0.993 61.126 62.100 0.032 0.000 1.041 227 T CB 0.226 69.125 68.868 0.052 0.000 1.058 227 T HN 0.018 nan 8.240 nan 0.000 0.453 228 V N 3.382 123.319 119.914 0.038 0.000 2.999 228 V HA 0.735 4.855 4.120 -0.001 0.000 0.307 228 V C 1.248 177.447 176.094 0.175 0.000 1.084 228 V CA 0.146 62.459 62.300 0.022 0.000 1.155 228 V CB -0.084 31.769 31.823 0.050 0.000 0.975 228 V HN 1.122 nan 8.190 nan 0.000 0.490 229 G N 1.793 110.772 108.800 0.299 0.000 2.491 229 G HA2 0.414 4.374 3.960 -0.001 0.000 0.238 229 G HA3 0.414 4.374 3.960 -0.001 0.000 0.238 229 G C 1.012 176.057 174.900 0.241 0.000 1.277 229 G CA -0.095 45.268 45.100 0.437 0.000 0.851 229 G HN 1.629 nan 8.290 nan 0.000 0.573 230 A N 1.087 124.038 122.820 0.220 0.000 1.940 230 A HA -0.156 4.163 4.320 -0.001 0.000 0.219 230 A C 2.269 179.937 177.584 0.140 0.000 1.176 230 A CA 2.224 54.362 52.037 0.169 0.000 0.631 230 A CB -0.456 18.637 19.000 0.155 0.000 0.814 230 A HN 0.655 nan 8.150 nan 0.000 0.446 231 Q N -0.392 119.476 119.800 0.113 0.000 2.170 231 Q HA -0.104 4.236 4.340 -0.001 0.000 0.203 231 Q C 1.984 177.927 176.000 -0.095 0.000 0.976 231 Q CA 2.326 58.108 55.803 -0.035 0.000 0.858 231 Q CB -0.721 27.845 28.738 -0.286 0.000 0.907 231 Q HN 0.616 nan 8.270 nan 0.000 0.433 232 T N 0.792 115.301 114.554 -0.075 0.000 2.674 232 T HA -0.159 4.190 4.350 -0.001 0.000 0.265 232 T C 1.571 176.341 174.700 0.117 0.000 1.039 232 T CA 1.314 63.345 62.100 -0.116 0.000 1.150 232 T CB -0.493 68.262 68.868 -0.189 0.000 0.864 232 T HN 0.274 nan 8.240 nan 0.000 0.427 233 L N 1.618 122.979 121.223 0.230 0.000 2.042 233 L HA -0.028 4.312 4.340 -0.001 0.000 0.210 233 L C 2.385 179.465 176.870 0.349 0.000 1.076 233 L CA 1.912 56.949 54.840 0.327 0.000 0.749 233 L CB -0.642 41.565 42.059 0.248 0.000 0.893 233 L HN 0.141 nan 8.230 nan 0.000 0.432 234 K N -0.957 119.602 120.400 0.264 0.000 2.044 234 K HA -0.224 4.095 4.320 -0.001 0.000 0.210 234 K C 2.041 178.795 176.600 0.256 0.000 1.049 234 K CA 1.849 58.298 56.287 0.270 0.000 0.927 234 K CB -0.264 32.330 32.500 0.156 0.000 0.713 234 K HN 0.269 nan 8.250 nan 0.000 0.443 235 L N 0.831 122.144 121.223 0.150 0.000 2.191 235 L HA -0.111 4.229 4.340 -0.001 0.000 0.212 235 L C 2.061 179.019 176.870 0.146 0.000 1.103 235 L CA 1.359 56.261 54.840 0.103 0.000 0.769 235 L CB -0.863 41.188 42.059 -0.012 0.000 0.908 235 L HN 0.251 nan 8.230 nan 0.000 0.438 236 F N -0.990 118.974 119.950 0.025 0.000 2.202 236 F HA -0.301 4.225 4.527 -0.001 0.000 0.301 236 F C 1.836 177.465 175.800 -0.284 0.000 1.082 236 F CA 1.530 59.455 58.000 -0.125 0.000 1.313 236 F CB -0.138 38.688 39.000 -0.291 0.000 1.024 236 F HN 0.136 nan 8.300 nan 0.000 0.495 237 Y N -0.414 119.899 120.300 0.021 0.000 2.482 237 Y HA 0.107 4.657 4.550 -0.001 0.000 0.270 237 Y C 1.869 177.715 175.900 -0.089 0.000 1.152 237 Y CA 0.350 58.390 58.100 -0.099 0.000 1.292 237 Y CB -0.200 38.279 38.460 0.031 0.000 1.070 237 Y HN 0.148 nan 8.280 nan 0.000 0.528 238 E N -1.430 118.809 120.200 0.066 0.000 2.389 238 E HA 0.031 4.380 4.350 -0.001 0.000 0.199 238 E C -0.161 176.463 176.600 0.040 0.000 0.978 238 E CA 0.131 56.566 56.400 0.059 0.000 0.912 238 E CB 0.437 30.192 29.700 0.092 0.000 0.907 238 E HN 0.304 nan 8.360 nan 0.000 0.494 239 H N 0.335 119.346 119.070 -0.098 0.000 2.690 239 H HA 0.224 4.779 4.556 -0.001 0.000 0.368 239 H C -2.558 172.657 175.328 -0.189 0.000 1.150 239 H CA -2.476 53.512 56.048 -0.099 0.000 1.174 239 H CB 1.892 31.623 29.762 -0.052 0.000 1.684 239 H HN -0.233 nan 8.280 nan 0.000 0.538 240 P HA 0.115 nan 4.420 nan 0.000 0.267 240 P C -0.805 176.381 177.300 -0.191 0.000 1.328 240 P CA 0.564 63.429 63.100 -0.390 0.000 0.990 240 P CB -0.067 31.413 31.700 -0.366 0.000 1.168 241 I N 4.112 124.525 120.570 -0.261 0.000 2.465 241 I HA 0.343 4.512 4.170 -0.001 0.000 0.291 241 I C 0.060 176.161 176.117 -0.027 0.000 1.014 241 I CA -1.027 60.280 61.300 0.010 0.000 1.093 241 I CB 1.405 39.554 38.000 0.250 0.000 1.267 241 I HN 0.076 nan 8.210 nan 0.000 0.431 242 F N 3.780 123.841 119.950 0.185 0.000 2.410 242 F HA 0.298 4.825 4.527 -0.001 0.000 0.349 242 F C 0.772 176.722 175.800 0.250 0.000 1.117 242 F CA -0.295 57.819 58.000 0.189 0.000 1.104 242 F CB 1.709 40.765 39.000 0.094 0.000 1.122 242 F HN 0.287 nan 8.300 nan 0.000 0.483 243 S N 3.149 119.089 115.700 0.400 0.000 2.461 243 S HA 0.454 4.923 4.470 -0.001 0.000 0.322 243 S C -0.605 174.136 174.600 0.235 0.000 1.063 243 S CA -0.428 57.947 58.200 0.291 0.000 1.120 243 S CB 0.079 63.267 63.200 -0.021 0.000 0.968 243 S HN 0.578 nan 8.310 nan 0.000 0.467 244 E N 2.144 122.398 120.200 0.090 0.000 2.244 244 E HA 0.611 4.961 4.350 -0.001 0.000 0.266 244 E C -1.295 175.160 176.600 -0.242 0.000 0.914 244 E CA -0.586 55.757 56.400 -0.094 0.000 0.794 244 E CB 2.026 31.721 29.700 -0.009 0.000 1.210 244 E HN 0.389 nan 8.360 nan 0.000 0.414 245 V N 4.108 123.807 119.914 -0.359 0.000 2.540 245 V HA 0.628 4.748 4.120 -0.001 0.000 0.302 245 V C -1.088 174.949 176.094 -0.095 0.000 1.035 245 V CA -0.578 61.580 62.300 -0.237 0.000 0.873 245 V CB 1.303 32.928 31.823 -0.329 0.000 0.992 245 V HN 0.625 nan 8.190 nan 0.000 0.428 246 I N 4.930 125.485 120.570 -0.026 0.000 2.846 246 I HA 0.663 4.832 4.170 -0.001 0.000 0.307 246 I C 0.412 176.554 176.117 0.043 0.000 1.053 246 I CA 0.204 61.504 61.300 0.000 0.000 1.050 246 I CB 2.642 40.642 38.000 -0.000 0.000 1.239 246 I HN 0.856 nan 8.210 nan 0.000 0.439 247 S N 2.465 118.184 115.700 0.033 0.000 2.617 247 S HA 0.229 4.699 4.470 -0.001 0.000 0.269 247 S C 0.554 175.186 174.600 0.052 0.000 1.292 247 S CA -0.412 57.818 58.200 0.051 0.000 1.010 247 S CB 0.858 64.062 63.200 0.008 0.000 0.944 247 S HN 0.583 nan 8.310 nan 0.000 0.536 248 D N 1.248 121.689 120.400 0.069 0.000 2.149 248 D HA -0.113 4.526 4.640 -0.001 0.000 0.198 248 D C 1.963 178.282 176.300 0.033 0.000 0.990 248 D CA 1.587 55.620 54.000 0.055 0.000 0.839 248 D CB -0.339 40.499 40.800 0.063 0.000 0.948 248 D HN 0.642 nan 8.370 nan 0.000 0.460 249 Q N 0.615 120.429 119.800 0.023 0.000 2.061 249 Q HA -0.121 4.219 4.340 -0.001 0.000 0.204 249 Q C 2.067 178.071 176.000 0.007 0.000 0.984 249 Q CA 1.194 57.003 55.803 0.010 0.000 0.846 249 Q CB -0.206 28.533 28.738 0.001 0.000 0.902 249 Q HN 0.427 nan 8.270 nan 0.000 0.421 250 E N -0.311 119.896 120.200 0.012 0.000 2.153 250 E HA -0.173 4.177 4.350 -0.001 0.000 0.194 250 E C 1.778 178.393 176.600 0.026 0.000 0.988 250 E CA 0.888 57.298 56.400 0.017 0.000 0.811 250 E CB -0.130 29.582 29.700 0.020 0.000 0.746 250 E HN 0.398 nan 8.360 nan 0.000 0.466 251 A N 0.569 123.405 122.820 0.026 0.000 1.898 251 A HA -0.077 4.242 4.320 -0.001 0.000 0.214 251 A C 2.414 180.010 177.584 0.020 0.000 1.183 251 A CA 0.753 52.807 52.037 0.027 0.000 0.622 251 A CB -0.321 18.694 19.000 0.026 0.000 0.824 251 A HN 0.109 nan 8.150 nan 0.000 0.444 252 V N -0.608 119.315 119.914 0.014 0.000 2.548 252 V HA -0.167 3.952 4.120 -0.001 0.000 0.249 252 V C 2.661 178.749 176.094 -0.010 0.000 1.055 252 V CA 2.304 64.609 62.300 0.008 0.000 1.065 252 V CB -0.942 30.886 31.823 0.009 0.000 0.681 252 V HN 0.563 nan 8.190 nan 0.000 0.462 253 T N 0.151 114.692 114.554 -0.023 0.000 2.833 253 T HA -0.119 4.231 4.350 -0.001 0.000 0.269 253 T C 1.995 176.618 174.700 -0.128 0.000 1.054 253 T CA 1.524 63.586 62.100 -0.063 0.000 1.135 253 T CB -0.227 68.609 68.868 -0.053 0.000 0.869 253 T HN 0.564 nan 8.240 nan 0.000 0.466 254 A N 0.932 123.710 122.820 -0.071 0.000 1.930 254 A HA 0.044 4.364 4.320 -0.001 0.000 0.217 254 A C 2.203 179.788 177.584 0.002 0.000 1.175 254 A CA 0.962 52.962 52.037 -0.061 0.000 0.627 254 A CB -0.607 18.497 19.000 0.174 0.000 0.815 254 A HN 0.542 nan 8.150 nan 0.000 0.443 255 I N -0.675 119.914 120.570 0.031 0.000 2.163 255 I HA -0.279 3.891 4.170 -0.001 0.000 0.243 255 I C 2.565 178.723 176.117 0.068 0.000 1.085 255 I CA 1.885 63.233 61.300 0.080 0.000 1.347 255 I CB -0.382 37.648 38.000 0.050 0.000 1.044 255 I HN 0.485 nan 8.210 nan 0.000 0.408 256 E N 1.206 121.402 120.200 -0.008 0.000 2.051 256 E HA -0.237 4.112 4.350 -0.001 0.000 0.192 256 E C 2.162 178.722 176.600 -0.066 0.000 0.991 256 E CA 1.333 57.713 56.400 -0.033 0.000 0.799 256 E CB 0.146 29.813 29.700 -0.054 0.000 0.748 256 E HN 0.387 nan 8.360 nan 0.000 0.449 257 K N -0.505 119.789 120.400 -0.178 0.000 2.103 257 K HA -0.108 4.212 4.320 -0.001 0.000 0.204 257 K C 1.950 178.526 176.600 -0.040 0.000 1.052 257 K CA 0.882 57.011 56.287 -0.263 0.000 0.945 257 K CB -0.159 31.854 32.500 -0.812 0.000 0.722 257 K HN 0.107 nan 8.250 nan 0.000 0.443 258 F N 1.044 120.956 119.950 -0.063 0.000 2.146 258 F HA -0.147 4.380 4.527 -0.001 0.000 0.298 258 F C 2.100 177.938 175.800 0.063 0.000 1.096 258 F CA 0.748 58.821 58.000 0.123 0.000 1.275 258 F CB -0.296 38.815 39.000 0.185 0.000 1.008 258 F HN -0.243 nan 8.300 nan 0.000 0.480 259 V N -0.104 119.857 119.914 0.078 0.000 2.490 259 V HA -0.248 3.872 4.120 -0.001 0.000 0.250 259 V C 1.749 177.796 176.094 -0.078 0.000 1.061 259 V CA 2.543 64.834 62.300 -0.015 0.000 1.064 259 V CB -0.447 31.397 31.823 0.035 0.000 0.670 259 V HN 0.244 nan 8.190 nan 0.000 0.461 260 D N -0.341 120.023 120.400 -0.060 0.000 2.183 260 D HA -0.071 4.569 4.640 -0.001 0.000 0.205 260 D C 1.855 178.106 176.300 -0.081 0.000 0.962 260 D CA 1.215 55.179 54.000 -0.060 0.000 0.849 260 D CB -0.184 40.591 40.800 -0.041 0.000 0.978 260 D HN 0.471 nan 8.370 nan 0.000 0.488 261 D N 0.327 120.670 120.400 -0.096 0.000 2.123 261 D HA -0.061 4.578 4.640 -0.001 0.000 0.200 261 D C 1.173 177.347 176.300 -0.211 0.000 0.976 261 D CA 0.950 54.892 54.000 -0.096 0.000 0.831 261 D CB 0.166 40.978 40.800 0.021 0.000 0.974 261 D HN 0.160 nan 8.370 nan 0.000 0.469 262 E N -0.191 119.749 120.200 -0.433 0.000 2.714 262 E HA 0.102 4.452 4.350 -0.001 0.000 0.219 262 E C -0.138 176.269 176.600 -0.321 0.000 0.979 262 E CA -0.169 55.968 56.400 -0.438 0.000 1.092 262 E CB 1.073 30.348 29.700 -0.709 0.000 1.049 262 E HN -0.068 nan 8.360 nan 0.000 0.487 263 K N 0.406 120.663 120.400 -0.238 0.000 3.160 263 K HA -0.150 4.170 4.320 -0.001 0.000 0.280 263 K C -0.370 176.177 176.600 -0.088 0.000 1.154 263 K CA 0.490 56.701 56.287 -0.128 0.000 0.822 263 K CB -1.206 31.242 32.500 -0.087 0.000 1.239 263 K HN 0.179 nan 8.250 nan 0.000 0.489 264 I N 0.718 121.223 120.570 -0.109 0.000 2.436 264 I HA 0.269 4.438 4.170 -0.001 0.000 0.289 264 I C -0.272 175.938 176.117 0.155 0.000 1.010 264 I CA -1.164 60.167 61.300 0.051 0.000 1.098 264 I CB 1.481 39.588 38.000 0.179 0.000 1.266 264 I HN -0.056 nan 8.210 nan 0.000 0.434 265 L N 8.836 130.132 121.223 0.122 0.000 2.259 265 L HA 0.465 4.805 4.340 -0.001 0.000 0.288 265 L C -0.048 176.901 176.870 0.131 0.000 1.051 265 L CA -0.160 54.753 54.840 0.122 0.000 0.824 265 L CB 0.832 42.931 42.059 0.068 0.000 1.206 265 L HN 0.435 nan 8.230 nan 0.000 0.429 266 V N 2.193 122.201 119.914 0.157 0.000 3.093 266 V HA 0.760 4.879 4.120 -0.001 0.000 0.320 266 V C -0.104 176.028 176.094 0.062 0.000 1.093 266 V CA -0.704 61.655 62.300 0.098 0.000 1.016 266 V CB 1.599 33.458 31.823 0.061 0.000 1.096 266 V HN 0.838 nan 8.190 nan 0.000 0.452 267 E N 1.431 121.656 120.200 0.042 0.000 2.267 267 E HA 0.486 4.836 4.350 -0.001 0.000 0.258 267 E C -2.244 174.370 176.600 0.024 0.000 1.074 267 E CA -1.893 54.528 56.400 0.035 0.000 0.915 267 E CB 0.833 30.553 29.700 0.034 0.000 1.186 267 E HN 0.377 nan 8.360 nan 0.000 0.439 268 P HA -0.296 nan 4.420 nan 0.000 0.216 268 P C 1.200 178.507 177.300 0.013 0.000 1.157 268 P CA 2.603 65.715 63.100 0.021 0.000 0.880 268 P CB -0.094 31.621 31.700 0.026 0.000 0.791 269 A N -1.570 121.260 122.820 0.017 0.000 1.978 269 A HA -0.273 4.046 4.320 -0.001 0.000 0.220 269 A C 2.441 180.019 177.584 -0.010 0.000 1.170 269 A CA 1.971 54.015 52.037 0.012 0.000 0.636 269 A CB -1.807 17.213 19.000 0.032 0.000 0.810 269 A HN 0.337 nan 8.150 nan 0.000 0.448 270 C N -1.190 118.101 119.300 -0.016 0.000 2.504 270 C HA 0.268 4.728 4.460 -0.001 0.000 0.279 270 C C 2.824 177.758 174.990 -0.092 0.000 1.358 270 C CA 0.627 59.608 59.018 -0.062 0.000 1.747 270 C CB -1.387 26.317 27.740 -0.059 0.000 2.037 270 C HN 0.610 nan 8.230 nan 0.000 0.503 271 G N 0.149 108.921 108.800 -0.046 0.000 2.470 271 G HA2 0.027 3.987 3.960 -0.001 0.000 0.220 271 G HA3 0.027 3.987 3.960 -0.001 0.000 0.220 271 G C 1.839 176.732 174.900 -0.011 0.000 1.121 271 G CA 0.986 46.073 45.100 -0.022 0.000 0.766 271 G HN 0.672 nan 8.290 nan 0.000 0.553 272 A N 0.982 123.789 122.820 -0.022 0.000 1.929 272 A HA 0.396 4.715 4.320 -0.001 0.000 0.216 272 A C 2.755 180.314 177.584 -0.041 0.000 1.176 272 A CA 1.910 53.937 52.037 -0.017 0.000 0.628 272 A CB -0.564 18.429 19.000 -0.013 0.000 0.816 272 A HN 0.613 nan 8.150 nan 0.000 0.444 273 A N -0.211 122.563 122.820 -0.076 0.000 1.897 273 A HA 0.057 4.376 4.320 -0.001 0.000 0.215 273 A C 2.117 179.630 177.584 -0.118 0.000 1.181 273 A CA 1.285 53.260 52.037 -0.103 0.000 0.620 273 A CB -0.582 18.334 19.000 -0.140 0.000 0.821 273 A HN 0.436 nan 8.150 nan 0.000 0.443 274 L N -0.484 120.657 121.223 -0.137 0.000 2.083 274 L HA -0.203 4.137 4.340 -0.001 0.000 0.209 274 L C 2.974 179.806 176.870 -0.063 0.000 1.083 274 L CA 0.949 55.695 54.840 -0.157 0.000 0.752 274 L CB -0.506 41.477 42.059 -0.127 0.000 0.899 274 L HN 0.425 nan 8.230 nan 0.000 0.433 275 A N 0.112 122.951 122.820 0.033 0.000 2.139 275 A HA -0.204 4.115 4.320 -0.001 0.000 0.221 275 A C 2.504 180.087 177.584 -0.002 0.000 1.159 275 A CA 1.557 53.638 52.037 0.074 0.000 0.662 275 A CB -0.611 18.420 19.000 0.050 0.000 0.796 275 A HN 0.433 nan 8.150 nan 0.000 0.463 276 A N -0.797 121.986 122.820 -0.061 0.000 2.024 276 A HA 0.035 4.354 4.320 -0.001 0.000 0.220 276 A C 2.279 179.799 177.584 -0.107 0.000 1.164 276 A CA 1.985 53.971 52.037 -0.084 0.000 0.643 276 A CB -0.605 18.335 19.000 -0.100 0.000 0.806 276 A HN 1.074 nan 8.150 nan 0.000 0.451 277 V N -2.407 117.413 119.914 -0.157 0.000 2.690 277 V HA -0.002 4.118 4.120 -0.001 0.000 0.240 277 V C 2.017 178.034 176.094 -0.128 0.000 1.078 277 V CA 0.946 63.130 62.300 -0.194 0.000 1.102 277 V CB -0.707 30.935 31.823 -0.303 0.000 0.800 277 V HN 0.586 nan 8.190 nan 0.000 0.479 278 Y N 1.002 121.296 120.300 -0.010 0.000 2.181 278 Y HA -0.134 4.415 4.550 -0.001 0.000 0.288 278 Y C 2.707 178.601 175.900 -0.011 0.000 1.146 278 Y CA 1.747 59.848 58.100 0.001 0.000 1.164 278 Y CB -0.099 38.368 38.460 0.012 0.000 0.982 278 Y HN 0.286 nan 8.280 nan 0.000 0.515 279 S N -0.945 114.834 115.700 0.132 0.000 2.593 279 S HA 0.137 4.607 4.470 -0.001 0.000 0.217 279 S C 1.394 176.005 174.600 0.020 0.000 0.966 279 S CA 0.625 58.862 58.200 0.062 0.000 0.914 279 S CB -0.205 63.017 63.200 0.037 0.000 0.776 279 S HN 0.690 nan 8.310 nan 0.000 0.523 280 G N 1.085 109.888 108.800 0.005 0.000 2.221 280 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.265 280 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.265 280 G C 0.710 175.581 174.900 -0.048 0.000 1.041 280 G CA 0.407 45.492 45.100 -0.024 0.000 0.807 280 G HN 0.403 nan 8.290 nan 0.000 0.502 281 V N 0.304 120.182 119.914 -0.060 0.000 2.358 281 V HA -0.235 3.885 4.120 -0.001 0.000 0.246 281 V C 3.079 179.099 176.094 -0.125 0.000 1.047 281 V CA 2.535 64.787 62.300 -0.081 0.000 1.035 281 V CB -0.638 31.139 31.823 -0.077 0.000 0.658 281 V HN 1.020 nan 8.190 nan 0.000 0.452 282 V N -2.092 117.740 119.914 -0.138 0.000 2.343 282 V HA -0.274 3.846 4.120 -0.001 0.000 0.247 282 V C 2.294 178.297 176.094 -0.150 0.000 1.051 282 V CA 2.229 64.424 62.300 -0.175 0.000 1.036 282 V CB -1.710 30.017 31.823 -0.160 0.000 0.654 282 V HN 0.537 nan 8.190 nan 0.000 0.451 283 C N -0.117 119.119 119.300 -0.108 0.000 2.425 283 C HA -0.065 4.394 4.460 -0.001 0.000 0.277 283 C C 2.966 177.909 174.990 -0.079 0.000 1.280 283 C CA 1.512 60.480 59.018 -0.084 0.000 1.744 283 C CB -1.461 26.243 27.740 -0.060 0.000 1.989 283 C HN 0.588 nan 8.230 nan 0.000 0.491 284 R N 0.578 121.030 120.500 -0.079 0.000 2.092 284 R HA -0.035 4.305 4.340 -0.001 0.000 0.231 284 R C 2.064 178.315 176.300 -0.080 0.000 1.119 284 R CA 1.211 57.273 56.100 -0.064 0.000 0.970 284 R CB -0.356 29.913 30.300 -0.053 0.000 0.864 284 R HN 0.533 nan 8.270 nan 0.000 0.440 285 L N 0.299 121.438 121.223 -0.139 0.000 2.141 285 L HA -0.176 4.164 4.340 -0.001 0.000 0.209 285 L C 2.510 179.299 176.870 -0.136 0.000 1.094 285 L CA 1.332 56.057 54.840 -0.193 0.000 0.763 285 L CB -0.354 41.440 42.059 -0.443 0.000 0.908 285 L HN 0.278 nan 8.230 nan 0.000 0.437 286 Q N -0.248 119.479 119.800 -0.123 0.000 2.049 286 Q HA -0.113 4.226 4.340 -0.001 0.000 0.198 286 Q C 2.471 178.439 176.000 -0.053 0.000 0.971 286 Q CA 1.411 57.163 55.803 -0.085 0.000 0.833 286 Q CB -0.186 28.501 28.738 -0.086 0.000 0.896 286 Q HN 0.523 nan 8.270 nan 0.000 0.434 287 A N 1.230 124.021 122.820 -0.049 0.000 1.972 287 A HA -0.206 4.113 4.320 -0.001 0.000 0.219 287 A C 1.601 179.173 177.584 -0.020 0.000 1.169 287 A CA 1.369 53.387 52.037 -0.032 0.000 0.635 287 A CB -0.288 18.694 19.000 -0.030 0.000 0.810 287 A HN 0.317 nan 8.150 nan 0.000 0.446 288 E N -1.485 118.703 120.200 -0.019 0.000 2.481 288 E HA 0.305 4.655 4.350 -0.001 0.000 0.195 288 E C 0.892 177.499 176.600 0.011 0.000 1.047 288 E CA 0.364 56.764 56.400 0.001 0.000 0.867 288 E CB -0.117 29.590 29.700 0.013 0.000 0.858 288 E HN 0.749 nan 8.360 nan 0.000 0.513 289 A N 1.101 123.920 122.820 -0.001 0.000 2.952 289 A HA -0.288 4.032 4.320 -0.001 0.000 0.252 289 A C 1.322 178.927 177.584 0.035 0.000 1.323 289 A CA 1.188 53.229 52.037 0.007 0.000 0.957 289 A CB -1.795 17.209 19.000 0.007 0.000 1.130 289 A HN 0.294 nan 8.150 nan 0.000 0.799 290 R N -1.234 119.302 120.500 0.061 0.000 2.246 290 R HA 0.328 4.668 4.340 -0.001 0.000 0.199 290 R C 0.526 176.941 176.300 0.192 0.000 0.984 290 R CA 0.712 56.917 56.100 0.175 0.000 1.015 290 R CB 0.158 30.660 30.300 0.337 0.000 0.930 290 R HN 0.619 nan 8.270 nan 0.000 0.475 291 L N 2.280 123.516 121.223 0.022 0.000 2.365 291 L HA 0.217 4.557 4.340 -0.001 0.000 0.273 291 L C 0.037 176.886 176.870 -0.036 0.000 1.000 291 L CA -0.932 53.887 54.840 -0.035 0.000 0.819 291 L CB 2.241 44.192 42.059 -0.180 0.000 1.284 291 L HN 0.076 nan 8.230 nan 0.000 0.418 292 Q N 1.350 121.131 119.800 -0.031 0.000 2.454 292 Q HA 0.320 4.660 4.340 -0.001 0.000 0.247 292 Q C -1.132 174.837 176.000 -0.052 0.000 1.028 292 Q CA -0.303 55.478 55.803 -0.037 0.000 0.910 292 Q CB 0.662 29.378 28.738 -0.037 0.000 1.276 292 Q HN 0.461 nan 8.270 nan 0.000 0.489 293 T N 2.309 116.837 114.554 -0.044 0.000 3.011 293 T HA 0.396 4.745 4.350 -0.001 0.000 0.303 293 T C -2.233 172.443 174.700 -0.040 0.000 0.997 293 T CA -1.083 60.988 62.100 -0.047 0.000 1.007 293 T CB 1.230 70.073 68.868 -0.042 0.000 1.017 293 T HN 0.652 nan 8.240 nan 0.000 0.443 294 P HA 0.451 nan 4.420 nan 0.000 0.272 294 P C -1.042 176.217 177.300 -0.068 0.000 1.223 294 P CA -0.726 62.341 63.100 -0.054 0.000 0.784 294 P CB 0.881 32.551 31.700 -0.049 0.000 0.923 295 L N 1.865 123.037 121.223 -0.084 0.000 2.325 295 L HA 0.591 4.931 4.340 -0.001 0.000 0.279 295 L C 0.097 176.891 176.870 -0.126 0.000 1.054 295 L CA -0.735 54.042 54.840 -0.104 0.000 0.804 295 L CB 1.015 43.005 42.059 -0.116 0.000 1.200 295 L HN 0.658 nan 8.230 nan 0.000 0.436 296 A N 2.891 125.626 122.820 -0.142 0.000 2.425 296 A HA 0.428 4.748 4.320 -0.001 0.000 0.242 296 A C 0.391 177.829 177.584 -0.243 0.000 1.077 296 A CA 0.196 52.128 52.037 -0.175 0.000 0.781 296 A CB -0.273 18.618 19.000 -0.183 0.000 1.020 296 A HN 1.051 nan 8.150 nan 0.000 0.494 297 S N 0.861 116.371 115.700 -0.318 0.000 2.784 297 S HA 0.199 4.668 4.470 -0.001 0.000 0.322 297 S C -0.036 174.256 174.600 -0.513 0.000 1.234 297 S CA 0.172 58.050 58.200 -0.537 0.000 1.064 297 S CB -0.931 61.703 63.200 -0.943 0.000 0.787 297 S HN 1.520 nan 8.310 nan 0.000 0.506 298 L N 2.301 123.274 121.223 -0.415 0.000 2.343 298 L HA 0.851 5.190 4.340 -0.001 0.000 0.275 298 L C -0.436 176.286 176.870 -0.247 0.000 1.056 298 L CA -1.005 53.665 54.840 -0.282 0.000 0.804 298 L CB 0.966 42.907 42.059 -0.197 0.000 1.203 298 L HN 0.421 nan 8.230 nan 0.000 0.440 299 V N 3.387 123.224 119.914 -0.129 0.000 2.370 299 V HA 0.461 4.580 4.120 -0.001 0.000 0.283 299 V C -0.039 176.040 176.094 -0.025 0.000 1.023 299 V CA -0.573 61.716 62.300 -0.017 0.000 0.857 299 V CB 1.591 33.446 31.823 0.053 0.000 0.985 299 V HN 0.656 nan 8.190 nan 0.000 0.443 300 V N 6.545 126.452 119.914 -0.012 0.000 2.370 300 V HA 0.406 4.525 4.120 -0.001 0.000 0.279 300 V C 0.195 176.258 176.094 -0.051 0.000 1.029 300 V CA -0.424 61.842 62.300 -0.056 0.000 0.870 300 V CB 1.545 33.319 31.823 -0.081 0.000 0.984 300 V HN 0.657 nan 8.190 nan 0.000 0.451 301 I N 5.350 125.865 120.570 -0.093 0.000 2.347 301 I HA 0.120 4.290 4.170 -0.001 0.000 0.294 301 I C 0.132 176.164 176.117 -0.140 0.000 1.090 301 I CA -0.131 61.101 61.300 -0.114 0.000 1.314 301 I CB 1.192 39.076 38.000 -0.195 0.000 1.423 301 I HN 0.325 nan 8.210 nan 0.000 0.503 302 V N 7.030 126.894 119.914 -0.083 0.000 2.229 302 V HA -0.055 4.064 4.120 -0.001 0.000 0.245 302 V C 1.383 177.459 176.094 -0.031 0.000 1.243 302 V CA -0.306 61.940 62.300 -0.090 0.000 1.176 302 V CB -0.175 31.643 31.823 -0.009 0.000 1.323 302 V HN 1.065 nan 8.190 nan 0.000 0.499 303 C N 1.764 121.024 119.300 -0.066 0.000 2.403 303 C HA 0.178 4.637 4.460 -0.001 0.000 0.279 303 C C 1.918 177.018 174.990 0.183 0.000 1.269 303 C CA 0.338 59.409 59.018 0.090 0.000 1.774 303 C CB -1.598 26.151 27.740 0.015 0.000 1.993 303 C HN 1.186 nan 8.230 nan 0.000 0.496 304 G N 0.683 109.531 108.800 0.081 0.000 2.650 304 G HA2 0.363 4.323 3.960 -0.001 0.000 0.264 304 G HA3 0.363 4.323 3.960 -0.001 0.000 0.264 304 G C 0.502 175.444 174.900 0.070 0.000 1.263 304 G CA 0.743 45.891 45.100 0.080 0.000 0.960 304 G HN 2.805 nan 8.290 nan 0.000 0.548 305 G N -2.514 106.323 108.800 0.061 0.000 2.617 305 G HA2 0.405 4.365 3.960 -0.001 0.000 0.686 305 G HA3 0.405 4.365 3.960 -0.001 0.000 0.686 305 G C 0.366 175.284 174.900 0.030 0.000 1.214 305 G CA 0.601 45.727 45.100 0.043 0.000 0.796 305 G HN 1.891 nan 8.290 nan 0.000 0.654 306 S N 0.103 115.815 115.700 0.020 0.000 2.511 306 S HA 0.094 4.563 4.470 -0.001 0.000 0.214 306 S C 1.100 175.712 174.600 0.021 0.000 0.997 306 S CA -0.111 58.099 58.200 0.017 0.000 0.908 306 S CB 0.167 63.372 63.200 0.007 0.000 0.803 306 S HN 0.627 nan 8.310 nan 0.000 0.504 307 N N 2.172 120.887 118.700 0.025 0.000 3.210 307 N HA 0.324 5.063 4.740 -0.001 0.000 0.314 307 N C -0.710 174.817 175.510 0.028 0.000 1.291 307 N CA 0.285 53.350 53.050 0.026 0.000 1.202 307 N CB -0.191 38.312 38.487 0.027 0.000 1.475 307 N HN 0.343 nan 8.380 nan 0.000 0.554 308 I N -0.948 119.638 120.570 0.027 0.000 2.947 308 I HA 0.406 4.575 4.170 -0.001 0.000 0.301 308 I C -1.324 174.809 176.117 0.026 0.000 1.453 308 I CA -0.366 60.952 61.300 0.029 0.000 0.984 308 I CB 1.882 39.903 38.000 0.036 0.000 1.333 308 I HN 0.139 nan 8.210 nan 0.000 0.475 309 S N 4.220 119.935 115.700 0.025 0.000 2.627 309 S HA 0.407 4.876 4.470 -0.001 0.000 0.268 309 S C -0.190 174.422 174.600 0.019 0.000 1.130 309 S CA -0.743 57.469 58.200 0.021 0.000 0.819 309 S CB 0.615 63.826 63.200 0.018 0.000 1.100 309 S HN 0.604 nan 8.310 nan 0.000 0.465 310 L N 1.418 122.651 121.223 0.016 0.000 2.042 310 L HA 0.106 4.445 4.340 -0.001 0.000 0.210 310 L C 2.992 179.870 176.870 0.012 0.000 1.076 310 L CA 2.762 57.610 54.840 0.013 0.000 0.749 310 L CB -1.675 40.390 42.059 0.010 0.000 0.893 310 L HN 0.985 nan 8.230 nan 0.000 0.432 311 A N -1.389 121.438 122.820 0.012 0.000 1.855 311 A HA -0.244 4.076 4.320 -0.001 0.000 0.215 311 A C 2.193 179.785 177.584 0.013 0.000 1.191 311 A CA 1.526 53.570 52.037 0.011 0.000 0.613 311 A CB -0.526 18.481 19.000 0.012 0.000 0.829 311 A HN 0.511 nan 8.150 nan 0.000 0.442 312 Q N -0.677 119.132 119.800 0.015 0.000 2.096 312 Q HA -0.150 4.189 4.340 -0.001 0.000 0.204 312 Q C 2.117 178.127 176.000 0.017 0.000 0.982 312 Q CA 1.314 57.127 55.803 0.017 0.000 0.850 312 Q CB -0.338 28.411 28.738 0.020 0.000 0.901 312 Q HN 0.628 nan 8.270 nan 0.000 0.422 313 L N 0.769 122.002 121.223 0.017 0.000 2.042 313 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 313 L C 1.998 178.875 176.870 0.011 0.000 1.076 313 L CA 1.807 56.656 54.840 0.016 0.000 0.749 313 L CB -0.482 41.587 42.059 0.016 0.000 0.893 313 L HN 0.341 nan 8.230 nan 0.000 0.432 314 Q N -0.173 119.632 119.800 0.010 0.000 2.119 314 Q HA -0.065 4.275 4.340 -0.001 0.000 0.201 314 Q C 2.272 178.278 176.000 0.008 0.000 0.972 314 Q CA 1.569 57.377 55.803 0.007 0.000 0.847 314 Q CB -0.421 28.320 28.738 0.006 0.000 0.903 314 Q HN 0.622 nan 8.270 nan 0.000 0.433 315 A N 0.635 123.461 122.820 0.011 0.000 1.933 315 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 315 A C 2.066 179.658 177.584 0.013 0.000 1.175 315 A CA 1.106 53.150 52.037 0.012 0.000 0.628 315 A CB -0.466 18.543 19.000 0.014 0.000 0.814 315 A HN 0.261 nan 8.150 nan 0.000 0.444 316 L N -0.137 121.094 121.223 0.014 0.000 2.056 316 L HA -0.114 4.226 4.340 -0.001 0.000 0.207 316 L C 2.339 179.217 176.870 0.013 0.000 1.078 316 L CA 1.985 56.835 54.840 0.016 0.000 0.749 316 L CB -0.756 41.313 42.059 0.017 0.000 0.901 316 L HN 0.374 nan 8.230 nan 0.000 0.433 317 K N -1.119 119.286 120.400 0.009 0.000 2.097 317 K HA -0.062 4.258 4.320 -0.001 0.000 0.205 317 K C 2.066 178.669 176.600 0.005 0.000 1.050 317 K CA 1.184 57.474 56.287 0.005 0.000 0.938 317 K CB -0.221 32.279 32.500 0.001 0.000 0.718 317 K HN 0.301 nan 8.250 nan 0.000 0.442 318 A N 1.380 124.204 122.820 0.006 0.000 1.898 318 A HA -0.211 4.108 4.320 -0.001 0.000 0.216 318 A C 2.111 179.700 177.584 0.009 0.000 1.181 318 A CA 1.271 53.312 52.037 0.006 0.000 0.620 318 A CB -0.439 18.565 19.000 0.007 0.000 0.819 318 A HN 0.328 nan 8.150 nan 0.000 0.442 319 Q N -0.574 119.233 119.800 0.012 0.000 2.224 319 Q HA -0.010 4.330 4.340 -0.001 0.000 0.203 319 Q C 1.221 177.230 176.000 0.015 0.000 0.970 319 Q CA 1.000 56.812 55.803 0.015 0.000 0.865 319 Q CB -0.096 28.653 28.738 0.018 0.000 0.922 319 Q HN 0.663 nan 8.270 nan 0.000 0.445 320 L N -0.662 120.569 121.223 0.013 0.000 2.667 320 L HA 0.283 4.623 4.340 -0.001 0.000 0.232 320 L C 0.966 177.840 176.870 0.006 0.000 1.138 320 L CA 0.250 55.097 54.840 0.012 0.000 0.921 320 L CB 0.346 42.413 42.059 0.013 0.000 1.180 320 L HN 0.378 nan 8.230 nan 0.000 0.487 321 G N 1.139 109.942 108.800 0.004 0.000 2.225 321 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.267 321 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.267 321 G C 0.212 175.111 174.900 -0.002 0.000 1.024 321 G CA 0.003 45.104 45.100 0.001 0.000 0.784 321 G HN 0.277 nan 8.290 nan 0.000 0.507 322 L N 0.112 121.334 121.223 -0.002 0.000 2.367 322 L HA 0.277 4.617 4.340 -0.001 0.000 0.275 322 L C 0.895 177.761 176.870 -0.007 0.000 1.129 322 L CA -0.308 54.529 54.840 -0.006 0.000 0.839 322 L CB 0.464 42.520 42.059 -0.007 0.000 1.133 322 L HN 0.323 nan 8.230 nan 0.000 0.453 323 N N 3.216 121.911 118.700 -0.009 0.000 2.780 323 N HA -0.160 4.579 4.740 -0.001 0.000 0.247 323 N C -0.850 174.656 175.510 -0.006 0.000 1.076 323 N CA 0.831 53.876 53.050 -0.008 0.000 0.688 323 N CB -0.660 37.822 38.487 -0.009 0.000 0.957 323 N HN 0.713 nan 8.380 nan 0.000 0.551 324 E N 0.429 120.626 120.200 -0.006 0.000 2.428 324 E HA 0.211 4.561 4.350 -0.001 0.000 0.307 324 E C -0.139 176.458 176.600 -0.005 0.000 0.902 324 E CA -0.576 55.822 56.400 -0.005 0.000 0.799 324 E CB 1.358 31.057 29.700 -0.003 0.000 1.351 324 E HN 0.123 nan 8.360 nan 0.000 0.392 325 L N 4.100 125.320 121.223 -0.005 0.000 2.578 325 L HA -0.054 4.286 4.340 -0.001 0.000 0.279 325 L C 1.799 178.666 176.870 -0.005 0.000 1.227 325 L CA 0.289 55.125 54.840 -0.006 0.000 0.900 325 L CB 0.066 42.122 42.059 -0.005 0.000 1.144 325 L HN 0.666 nan 8.230 nan 0.000 0.496 326 L N 3.988 125.207 121.223 -0.007 0.000 1.925 326 L HA -0.205 4.135 4.340 -0.001 0.000 0.232 326 L C 1.080 177.947 176.870 -0.005 0.000 1.089 326 L CA 1.590 56.426 54.840 -0.006 0.000 0.806 326 L CB -0.051 42.003 42.059 -0.008 0.000 0.899 326 L HN 0.776 nan 8.230 nan 0.000 0.435 327 K N 0.000 120.397 120.400 -0.005 0.000 2.780 327 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 327 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 327 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 327 K HN 0.000 nan 8.250 nan 0.000 0.543