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 1di8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFXXXXXXXX XEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 0.000 176.267 176.300 -0.055 0.000 1.140 1 M CA 0.000 55.105 55.300 -0.325 0.000 0.988 1 M CB 0.000 32.324 32.600 -0.459 0.000 1.302 2 E N 0.075 120.261 120.200 -0.023 0.000 2.318 2 E HA 0.154 4.505 4.350 0.002 0.000 0.193 2 E C 0.597 177.173 176.600 -0.040 0.000 0.998 2 E CA 0.970 57.355 56.400 -0.025 0.000 0.859 2 E CB -0.114 29.568 29.700 -0.030 0.000 0.812 2 E HN 0.658 nan 8.360 nan 0.000 0.492 3 N N -0.034 118.637 118.700 -0.048 0.000 2.383 3 N HA 0.070 4.811 4.740 0.002 0.000 0.192 3 N C -0.862 174.323 175.510 -0.541 0.000 1.141 3 N CA -0.051 52.837 53.050 -0.271 0.000 0.851 3 N CB 0.304 38.577 38.487 -0.357 0.000 0.976 3 N HN -0.040 nan 8.380 nan 0.000 0.465 4 F N 0.591 120.472 119.950 -0.115 0.000 2.529 4 F HA 0.251 4.779 4.527 0.002 0.000 0.320 4 F C 0.222 175.959 175.800 -0.104 0.000 1.118 4 F CA -1.033 56.903 58.000 -0.107 0.000 0.915 4 F CB 1.671 40.595 39.000 -0.126 0.000 1.161 4 F HN -0.162 nan 8.300 nan 0.000 0.445 5 Q N 4.789 124.622 119.800 0.055 0.000 2.810 5 Q HA 0.202 4.543 4.340 0.002 0.000 0.236 5 Q C -0.594 175.420 176.000 0.023 0.000 1.278 5 Q CA -0.504 55.306 55.803 0.012 0.000 1.065 5 Q CB 0.249 28.976 28.738 -0.019 0.000 1.364 5 Q HN 0.566 nan 8.270 nan 0.000 0.570 6 K N 1.745 122.147 120.400 0.003 0.000 2.477 6 K HA -0.088 4.233 4.320 0.002 0.000 0.275 6 K C 0.621 177.236 176.600 0.025 0.000 1.054 6 K CA -0.217 56.063 56.287 -0.011 0.000 1.135 6 K CB 0.854 33.272 32.500 -0.136 0.000 0.854 6 K HN 0.374 nan 8.250 nan 0.000 0.484 7 V N 2.969 122.910 119.914 0.046 0.000 2.326 7 V HA -0.085 4.036 4.120 0.002 0.000 0.238 7 V C 0.516 176.652 176.094 0.071 0.000 1.038 7 V CA 1.278 63.598 62.300 0.034 0.000 1.032 7 V CB -0.092 31.727 31.823 -0.007 0.000 0.675 7 V HN 0.776 nan 8.190 nan 0.000 0.467 8 E N -0.873 119.395 120.200 0.113 0.000 2.433 8 E HA 0.351 4.702 4.350 0.002 0.000 0.278 8 E C -1.090 175.628 176.600 0.197 0.000 0.976 8 E CA -0.924 55.556 56.400 0.133 0.000 0.793 8 E CB 1.942 31.698 29.700 0.092 0.000 1.311 8 E HN -0.073 nan 8.360 nan 0.000 0.460 9 K N 2.632 123.115 120.400 0.139 0.000 2.267 9 K HA 0.177 4.499 4.320 0.002 0.000 0.282 9 K C 0.393 176.977 176.600 -0.027 0.000 1.078 9 K CA -0.185 56.101 56.287 -0.001 0.000 0.903 9 K CB 0.467 32.932 32.500 -0.057 0.000 1.111 9 K HN 0.509 nan 8.250 nan 0.000 0.475 10 I N 2.341 122.891 120.570 -0.034 0.000 2.928 10 I HA 0.031 4.202 4.170 0.002 0.000 0.266 10 I C 1.119 177.209 176.117 -0.044 0.000 1.234 10 I CA 0.725 62.032 61.300 0.012 0.000 1.483 10 I CB -1.221 36.829 38.000 0.083 0.000 1.097 10 I HN 0.834 nan 8.210 nan 0.000 0.455 11 G N 0.734 109.463 108.800 -0.117 0.000 2.317 11 G HA2 0.034 3.996 3.960 0.002 0.000 0.445 11 G HA3 0.034 3.996 3.960 0.002 0.000 0.445 11 G C -1.150 173.665 174.900 -0.141 0.000 1.486 11 G CA -0.935 44.099 45.100 -0.109 0.000 0.991 11 G HN 0.051 nan 8.290 nan 0.000 0.660 12 E N -0.640 119.490 120.200 -0.118 0.000 2.277 12 E HA 0.655 5.006 4.350 0.002 0.000 0.274 12 E C 0.824 177.370 176.600 -0.090 0.000 1.022 12 E CA 0.615 56.946 56.400 -0.114 0.000 0.853 12 E CB 1.652 31.292 29.700 -0.101 0.000 1.086 12 E HN 0.929 nan 8.360 nan 0.000 0.397 13 G N -0.108 108.644 108.800 -0.081 0.000 3.013 13 G HA2 0.266 4.227 3.960 0.002 0.000 0.278 13 G HA3 0.266 4.227 3.960 0.002 0.000 0.278 13 G C 0.412 175.256 174.900 -0.094 0.000 1.353 13 G CA -0.553 44.511 45.100 -0.060 0.000 1.043 13 G HN 0.448 nan 8.290 nan 0.000 0.523 14 T N -0.439 114.054 114.554 -0.101 0.000 2.929 14 T HA -0.074 4.277 4.350 0.002 0.000 0.271 14 T C 0.999 175.361 174.700 -0.563 0.000 1.085 14 T CA 1.607 63.523 62.100 -0.306 0.000 1.125 14 T CB -0.271 68.401 68.868 -0.327 0.000 0.874 14 T HN 0.420 nan 8.240 nan 0.000 0.494 15 Y N 0.225 120.459 120.300 -0.111 0.000 2.588 15 Y HA 0.528 5.080 4.550 0.002 0.000 0.247 15 Y C 1.181 176.952 175.900 -0.215 0.000 1.157 15 Y CA -0.451 57.532 58.100 -0.195 0.000 1.215 15 Y CB 1.052 39.366 38.460 -0.242 0.000 1.245 15 Y HN 0.284 nan 8.280 nan 0.000 0.534 16 G N -0.646 108.121 108.800 -0.055 0.000 2.356 16 G HA2 0.279 4.240 3.960 0.002 0.000 0.300 16 G HA3 0.279 4.240 3.960 0.002 0.000 0.300 16 G C -1.976 172.883 174.900 -0.069 0.000 1.331 16 G CA -1.031 44.027 45.100 -0.069 0.000 0.905 16 G HN -0.176 nan 8.290 nan 0.000 0.587 17 V N -0.073 119.794 119.914 -0.077 0.000 2.509 17 V HA 0.611 4.732 4.120 0.002 0.000 0.284 17 V C 0.415 176.395 176.094 -0.190 0.000 1.047 17 V CA -0.626 61.561 62.300 -0.189 0.000 0.952 17 V CB 1.339 32.989 31.823 -0.289 0.000 0.988 17 V HN 0.735 nan 8.190 nan 0.000 0.469 18 V N 5.001 124.767 119.914 -0.247 0.000 2.459 18 V HA 0.543 4.664 4.120 0.002 0.000 0.295 18 V C -0.937 175.042 176.094 -0.191 0.000 1.029 18 V CA -0.684 61.565 62.300 -0.085 0.000 0.874 18 V CB 1.279 33.097 31.823 -0.009 0.000 0.985 18 V HN 0.747 nan 8.190 nan 0.000 0.438 19 Y N 1.788 122.144 120.300 0.093 0.000 2.524 19 Y HA 0.534 5.085 4.550 0.002 0.000 0.344 19 Y C 0.153 176.117 175.900 0.106 0.000 1.012 19 Y CA -1.197 56.955 58.100 0.086 0.000 1.068 19 Y CB 1.658 40.155 38.460 0.062 0.000 1.249 19 Y HN 0.510 nan 8.280 nan 0.000 0.468 20 K N 1.817 122.370 120.400 0.255 0.000 2.258 20 K HA 0.797 5.119 4.320 0.002 0.000 0.284 20 K C -1.091 175.551 176.600 0.070 0.000 1.051 20 K CA -0.188 56.161 56.287 0.104 0.000 0.923 20 K CB 0.425 32.923 32.500 -0.003 0.000 1.046 20 K HN 0.850 nan 8.250 nan 0.000 0.474 21 A N 4.163 127.007 122.820 0.041 0.000 2.556 21 A HA 0.523 4.844 4.320 0.002 0.000 0.294 21 A C -1.408 176.227 177.584 0.086 0.000 1.091 21 A CA -0.936 51.155 52.037 0.091 0.000 0.704 21 A CB 1.486 20.587 19.000 0.168 0.000 1.300 21 A HN 0.840 nan 8.150 nan 0.000 0.406 22 R N 1.490 122.038 120.500 0.080 0.000 2.445 22 R HA 0.275 4.617 4.340 0.002 0.000 0.308 22 R C -0.865 175.421 176.300 -0.022 0.000 0.961 22 R CA -0.619 55.491 56.100 0.018 0.000 0.862 22 R CB 0.854 31.135 30.300 -0.032 0.000 1.144 22 R HN 0.796 nan 8.270 nan 0.000 0.447 23 N N 4.158 122.802 118.700 -0.094 0.000 2.402 23 N HA -0.016 4.726 4.740 0.002 0.000 0.259 23 N C 0.131 175.473 175.510 -0.280 0.000 1.167 23 N CA 0.363 53.196 53.050 -0.361 0.000 0.949 23 N CB 0.892 39.228 38.487 -0.251 0.000 1.212 23 N HN 0.651 nan 8.380 nan 0.000 0.493 24 K N 1.958 122.170 120.400 -0.312 0.000 2.189 24 K HA -0.227 4.094 4.320 0.002 0.000 0.207 24 K C 1.477 177.979 176.600 -0.164 0.000 1.046 24 K CA 1.293 57.462 56.287 -0.197 0.000 0.928 24 K CB 0.062 32.451 32.500 -0.186 0.000 0.720 24 K HN 0.430 nan 8.250 nan 0.000 0.458 25 L N 0.669 121.772 121.223 -0.199 0.000 1.947 25 L HA -0.145 4.196 4.340 0.002 0.000 0.211 25 L C 2.407 179.213 176.870 -0.105 0.000 1.098 25 L CA 2.368 57.124 54.840 -0.140 0.000 0.767 25 L CB -1.253 40.718 42.059 -0.147 0.000 0.891 25 L HN 0.300 nan 8.230 nan 0.000 0.436 26 T N -2.390 112.102 114.554 -0.104 0.000 2.849 26 T HA 0.012 4.363 4.350 0.002 0.000 0.270 26 T C 1.558 176.224 174.700 -0.055 0.000 1.066 26 T CA 1.122 63.183 62.100 -0.065 0.000 1.130 26 T CB -1.029 67.811 68.868 -0.047 0.000 0.864 26 T HN 0.981 nan 8.240 nan 0.000 0.481 27 G N 1.961 110.716 108.800 -0.074 0.000 2.159 27 G HA2 -0.285 3.676 3.960 0.002 0.000 0.256 27 G HA3 -0.285 3.676 3.960 0.002 0.000 0.256 27 G C -0.131 174.746 174.900 -0.038 0.000 0.977 27 G CA 0.292 45.357 45.100 -0.057 0.000 0.652 27 G HN 1.064 nan 8.290 nan 0.000 0.531 28 E N 0.055 120.239 120.200 -0.026 0.000 2.349 28 E HA 0.555 4.906 4.350 0.002 0.000 0.265 28 E C -0.170 176.436 176.600 0.010 0.000 1.064 28 E CA -0.825 55.578 56.400 0.005 0.000 0.886 28 E CB 1.928 31.646 29.700 0.030 0.000 1.036 28 E HN 0.155 nan 8.360 nan 0.000 0.413 29 V N 2.917 122.832 119.914 0.002 0.000 2.465 29 V HA 0.315 4.436 4.120 0.002 0.000 0.279 29 V C 0.380 176.491 176.094 0.028 0.000 1.045 29 V CA -0.381 61.882 62.300 -0.063 0.000 0.938 29 V CB 0.887 32.582 31.823 -0.213 0.000 0.986 29 V HN 0.646 nan 8.190 nan 0.000 0.467 30 V N 2.137 122.089 119.914 0.065 0.000 3.167 30 V HA 1.015 5.136 4.120 0.002 0.000 0.310 30 V C -0.232 176.019 176.094 0.262 0.000 1.207 30 V CA -1.073 61.357 62.300 0.217 0.000 1.059 30 V CB 2.055 34.026 31.823 0.247 0.000 1.079 30 V HN 0.982 nan 8.190 nan 0.000 0.446 31 A N 1.784 124.825 122.820 0.370 0.000 2.256 31 A HA 0.794 5.115 4.320 0.002 0.000 0.317 31 A C -0.874 176.894 177.584 0.305 0.000 1.318 31 A CA -0.395 51.873 52.037 0.384 0.000 0.894 31 A CB 0.560 19.800 19.000 0.399 0.000 1.165 31 A HN 1.253 nan 8.150 nan 0.000 0.525 32 L N 2.514 123.875 121.223 0.230 0.000 2.272 32 L HA 0.504 4.845 4.340 0.002 0.000 0.289 32 L C 0.072 177.114 176.870 0.286 0.000 1.032 32 L CA 0.004 54.930 54.840 0.144 0.000 0.810 32 L CB 1.063 43.092 42.059 -0.051 0.000 1.205 32 L HN 0.627 nan 8.230 nan 0.000 0.422 33 K N 5.060 125.631 120.400 0.284 0.000 2.339 33 K HA 0.318 4.640 4.320 0.002 0.000 0.264 33 K C -0.854 175.858 176.600 0.188 0.000 0.986 33 K CA -0.674 55.770 56.287 0.261 0.000 0.866 33 K CB 0.912 33.606 32.500 0.322 0.000 1.103 33 K HN 0.566 nan 8.250 nan 0.000 0.441 34 K N 6.686 127.173 120.400 0.145 0.000 2.268 34 K HA 0.183 4.504 4.320 0.002 0.000 0.276 34 K C -0.123 176.388 176.600 -0.148 0.000 1.080 34 K CA -0.702 55.529 56.287 -0.092 0.000 0.910 34 K CB 0.490 32.996 32.500 0.010 0.000 1.163 34 K HN 0.515 nan 8.250 nan 0.000 0.465 35 I N 4.026 124.454 120.570 -0.237 0.000 2.618 35 I HA -0.020 4.151 4.170 0.002 0.000 0.284 35 I C 1.521 177.485 176.117 -0.254 0.000 1.146 35 I CA 0.595 61.725 61.300 -0.285 0.000 1.425 35 I CB -0.142 37.610 38.000 -0.415 0.000 1.383 35 I HN 0.742 nan 8.210 nan 0.000 0.562 44 V N 2.024 122.010 119.914 0.120 0.000 2.470 44 V HA 0.252 4.373 4.120 0.002 0.000 0.276 44 V C -1.558 174.559 176.094 0.039 0.000 1.040 44 V CA -0.756 61.573 62.300 0.048 0.000 1.008 44 V CB 0.910 32.674 31.823 -0.098 0.000 0.990 44 V HN 0.572 nan 8.190 nan 0.000 0.477 45 P HA 0.009 nan 4.420 nan 0.000 0.262 45 P C 0.993 178.294 177.300 0.001 0.000 1.182 45 P CA 0.325 63.442 63.100 0.028 0.000 0.761 45 P CB 0.562 32.283 31.700 0.035 0.000 0.795 46 S N 1.603 117.311 115.700 0.013 0.000 2.382 46 S HA -0.201 4.270 4.470 0.002 0.000 0.228 46 S C 1.800 176.385 174.600 -0.025 0.000 1.027 46 S CA 1.808 60.013 58.200 0.008 0.000 0.991 46 S CB -1.701 61.513 63.200 0.022 0.000 0.823 46 S HN 0.597 nan 8.310 nan 0.000 0.469 47 T N 0.963 115.500 114.554 -0.028 0.000 2.684 47 T HA -0.024 4.327 4.350 0.002 0.000 0.267 47 T C 2.035 176.674 174.700 -0.100 0.000 1.036 47 T CA 1.450 63.520 62.100 -0.050 0.000 1.148 47 T CB -1.140 67.706 68.868 -0.038 0.000 0.863 47 T HN 0.615 nan 8.240 nan 0.000 0.436 48 A N 1.954 124.701 122.820 -0.120 0.000 1.902 48 A HA 0.068 4.389 4.320 0.002 0.000 0.217 48 A C 2.469 179.908 177.584 -0.241 0.000 1.181 48 A CA 1.419 53.309 52.037 -0.245 0.000 0.623 48 A CB -0.756 18.131 19.000 -0.188 0.000 0.818 48 A HN 0.486 nan 8.150 nan 0.000 0.443 49 I N 0.002 120.480 120.570 -0.153 0.000 2.118 49 I HA -0.283 3.889 4.170 0.002 0.000 0.241 49 I C 2.594 178.647 176.117 -0.107 0.000 1.070 49 I CA 1.926 63.146 61.300 -0.135 0.000 1.327 49 I CB -1.390 36.559 38.000 -0.083 0.000 1.034 49 I HN 0.377 nan 8.210 nan 0.000 0.405 50 R N 0.264 120.713 120.500 -0.085 0.000 2.092 50 R HA -0.130 4.211 4.340 0.002 0.000 0.231 50 R C 2.172 178.415 176.300 -0.095 0.000 1.119 50 R CA 0.882 56.942 56.100 -0.067 0.000 0.970 50 R CB -0.193 30.079 30.300 -0.045 0.000 0.864 50 R HN 0.404 nan 8.270 nan 0.000 0.440 51 E N 0.723 120.838 120.200 -0.143 0.000 2.051 51 E HA -0.169 4.183 4.350 0.002 0.000 0.192 51 E C 2.091 178.571 176.600 -0.201 0.000 0.991 51 E CA 0.983 57.277 56.400 -0.176 0.000 0.799 51 E CB -0.084 29.466 29.700 -0.249 0.000 0.748 51 E HN 0.234 nan 8.360 nan 0.000 0.449 52 I N 1.406 121.825 120.570 -0.251 0.000 2.127 52 I HA -0.225 3.946 4.170 0.002 0.000 0.241 52 I C 2.337 178.376 176.117 -0.130 0.000 1.075 52 I CA 1.096 62.260 61.300 -0.228 0.000 1.334 52 I CB -1.381 36.491 38.000 -0.212 0.000 1.040 52 I HN -0.030 nan 8.210 nan 0.000 0.405 53 S N 1.037 116.681 115.700 -0.093 0.000 2.387 53 S HA -0.207 4.264 4.470 0.002 0.000 0.230 53 S C 2.081 176.663 174.600 -0.030 0.000 1.035 53 S CA 1.214 59.386 58.200 -0.048 0.000 1.014 53 S CB -0.540 62.642 63.200 -0.030 0.000 0.836 53 S HN 0.441 nan 8.310 nan 0.000 0.466 54 L N 1.231 122.429 121.223 -0.042 0.000 2.017 54 L HA -0.078 4.263 4.340 0.002 0.000 0.208 54 L C 1.990 178.867 176.870 0.011 0.000 1.073 54 L CA 1.356 56.188 54.840 -0.014 0.000 0.745 54 L CB -0.291 41.752 42.059 -0.027 0.000 0.894 54 L HN 0.311 nan 8.230 nan 0.000 0.432 55 L N -0.105 121.105 121.223 -0.020 0.000 2.187 55 L HA -0.268 4.073 4.340 0.002 0.000 0.213 55 L C 2.539 179.482 176.870 0.122 0.000 1.100 55 L CA 1.241 56.103 54.840 0.036 0.000 0.765 55 L CB -0.564 41.407 42.059 -0.147 0.000 0.904 55 L HN 0.316 nan 8.230 nan 0.000 0.437 56 K N 0.552 120.982 120.400 0.051 0.000 2.280 56 K HA -0.185 4.136 4.320 0.002 0.000 0.202 56 K C 1.221 177.873 176.600 0.086 0.000 1.047 56 K CA 1.198 57.521 56.287 0.061 0.000 0.942 56 K CB 0.206 32.713 32.500 0.011 0.000 0.739 56 K HN 0.173 nan 8.250 nan 0.000 0.457 57 E N 0.148 120.399 120.200 0.086 0.000 2.444 57 E HA 0.050 4.402 4.350 0.002 0.000 0.191 57 E C -0.949 175.723 176.600 0.120 0.000 1.041 57 E CA -0.074 56.380 56.400 0.090 0.000 0.883 57 E CB 0.513 30.258 29.700 0.074 0.000 1.024 57 E HN 0.054 nan 8.360 nan 0.000 0.470 58 L N 1.856 123.175 121.223 0.161 0.000 2.407 58 L HA 0.335 4.676 4.340 0.002 0.000 0.261 58 L C -1.200 175.796 176.870 0.210 0.000 1.108 58 L CA -0.330 54.630 54.840 0.201 0.000 0.995 58 L CB -0.189 42.018 42.059 0.247 0.000 1.349 58 L HN -0.118 nan 8.230 nan 0.000 0.423 59 N N 2.453 121.238 118.700 0.141 0.000 2.421 59 N HA 0.580 5.321 4.740 0.002 0.000 0.285 59 N C -1.198 174.170 175.510 -0.237 0.000 1.027 59 N CA -0.484 52.558 53.050 -0.013 0.000 0.918 59 N CB 1.037 39.515 38.487 -0.015 0.000 1.152 59 N HN 0.527 nan 8.380 nan 0.000 0.485 60 H N 0.410 119.221 119.070 -0.431 0.000 3.094 60 H HA 0.292 4.849 4.556 0.002 0.000 0.346 60 H C -2.289 172.814 175.328 -0.376 0.000 1.238 60 H CA -1.353 54.317 56.048 -0.629 0.000 1.209 60 H CB 1.721 30.862 29.762 -1.036 0.000 1.911 60 H HN 0.326 nan 8.280 nan 0.000 0.540 61 P HA -0.077 nan 4.420 nan 0.000 0.218 61 P C -0.264 176.918 177.300 -0.197 0.000 1.146 61 P CA 1.421 64.278 63.100 -0.406 0.000 0.813 61 P CB 0.193 31.608 31.700 -0.475 0.000 0.778 62 N N -1.216 117.492 118.700 0.014 0.000 2.273 62 N HA 0.231 4.972 4.740 0.002 0.000 0.231 62 N C -0.278 175.182 175.510 -0.083 0.000 1.134 62 N CA -0.036 53.016 53.050 0.004 0.000 0.856 62 N CB 0.198 38.705 38.487 0.033 0.000 1.068 62 N HN 0.132 nan 8.380 nan 0.000 0.510 63 I N 0.625 121.111 120.570 -0.140 0.000 2.466 63 I HA 0.243 4.414 4.170 0.002 0.000 0.289 63 I C -0.265 175.726 176.117 -0.211 0.000 1.026 63 I CA -1.216 59.899 61.300 -0.308 0.000 1.078 63 I CB 2.347 40.007 38.000 -0.568 0.000 1.249 63 I HN -0.233 nan 8.210 nan 0.000 0.429 64 V N 5.532 125.375 119.914 -0.117 0.000 2.475 64 V HA -0.066 4.055 4.120 0.002 0.000 0.292 64 V C 0.578 176.810 176.094 0.230 0.000 1.003 64 V CA 0.141 62.473 62.300 0.054 0.000 1.120 64 V CB 0.100 31.962 31.823 0.065 0.000 0.937 64 V HN 0.584 nan 8.190 nan 0.000 0.476 65 K N 5.359 125.870 120.400 0.186 0.000 2.416 65 K HA 0.146 4.467 4.320 0.002 0.000 0.283 65 K C -0.698 176.100 176.600 0.331 0.000 1.037 65 K CA -0.165 56.252 56.287 0.217 0.000 0.995 65 K CB 0.477 33.042 32.500 0.107 0.000 0.938 65 K HN 0.506 nan 8.250 nan 0.000 0.475 66 L N 6.942 128.340 121.223 0.293 0.000 2.283 66 L HA 0.210 4.551 4.340 0.002 0.000 0.287 66 L C 0.140 176.979 176.870 -0.052 0.000 1.073 66 L CA 0.393 55.217 54.840 -0.028 0.000 0.822 66 L CB 0.223 42.258 42.059 -0.040 0.000 1.186 66 L HN 0.881 nan 8.230 nan 0.000 0.436 67 L N 2.910 124.079 121.223 -0.091 0.000 2.102 67 L HA 0.219 4.561 4.340 0.002 0.000 0.202 67 L C 0.144 176.994 176.870 -0.033 0.000 1.076 67 L CA 0.604 55.432 54.840 -0.019 0.000 0.761 67 L CB -0.095 41.985 42.059 0.034 0.000 0.921 67 L HN 0.591 nan 8.230 nan 0.000 0.444 68 D N -1.324 119.029 120.400 -0.079 0.000 2.661 68 D HA 0.368 5.009 4.640 0.002 0.000 0.228 68 D C -1.258 174.996 176.300 -0.077 0.000 1.210 68 D CA -0.210 53.767 54.000 -0.038 0.000 0.826 68 D CB 3.667 44.489 40.800 0.037 0.000 1.542 68 D HN -0.353 nan 8.370 nan 0.000 0.447 69 V N 2.389 122.286 119.914 -0.028 0.000 2.350 69 V HA 0.404 4.525 4.120 0.002 0.000 0.285 69 V C 0.129 176.261 176.094 0.064 0.000 1.014 69 V CA -0.574 61.721 62.300 -0.008 0.000 0.831 69 V CB 1.221 33.034 31.823 -0.017 0.000 1.000 69 V HN 0.376 nan 8.190 nan 0.000 0.433 70 I N 4.862 125.497 120.570 0.108 0.000 2.307 70 I HA 0.365 4.536 4.170 0.002 0.000 0.289 70 I C 0.039 176.315 176.117 0.266 0.000 1.021 70 I CA -0.203 61.196 61.300 0.166 0.000 1.224 70 I CB 0.591 38.676 38.000 0.142 0.000 1.376 70 I HN 0.661 nan 8.210 nan 0.000 0.470 71 H N 6.456 125.587 119.070 0.103 0.000 2.697 71 H HA 0.417 4.974 4.556 0.002 0.000 0.270 71 H C -0.883 174.499 175.328 0.089 0.000 1.188 71 H CA -0.458 55.648 56.048 0.097 0.000 1.322 71 H CB 0.730 30.530 29.762 0.063 0.000 1.405 71 H HN 0.692 nan 8.280 nan 0.000 0.502 72 T N 0.919 115.568 114.554 0.157 0.000 2.903 72 T HA 0.187 4.538 4.350 0.002 0.000 0.299 72 T C 0.007 174.748 174.700 0.069 0.000 1.093 72 T CA -1.011 61.111 62.100 0.036 0.000 1.002 72 T CB 1.904 70.809 68.868 0.061 0.000 1.127 72 T HN 0.681 nan 8.240 nan 0.000 0.488 73 E N 0.980 121.188 120.200 0.012 0.000 2.328 73 E HA -0.268 4.083 4.350 0.002 0.000 0.233 73 E C -0.274 176.358 176.600 0.054 0.000 1.219 73 E CA 0.508 56.928 56.400 0.033 0.000 0.717 73 E CB -1.768 27.969 29.700 0.062 0.000 1.210 73 E HN 0.851 nan 8.360 nan 0.000 0.381 74 N N -0.408 118.311 118.700 0.033 0.000 2.708 74 N HA -0.189 4.552 4.740 0.002 0.000 0.249 74 N C -0.943 174.659 175.510 0.153 0.000 1.097 74 N CA 1.577 54.693 53.050 0.110 0.000 0.710 74 N CB -0.113 38.418 38.487 0.074 0.000 1.032 74 N HN 0.224 nan 8.380 nan 0.000 0.551 75 K N 0.097 120.613 120.400 0.193 0.000 2.328 75 K HA 0.619 4.941 4.320 0.002 0.000 0.246 75 K C -0.785 175.904 176.600 0.149 0.000 0.955 75 K CA -0.868 55.483 56.287 0.107 0.000 0.817 75 K CB 2.149 34.728 32.500 0.131 0.000 1.208 75 K HN 0.049 nan 8.250 nan 0.000 0.432 76 L N 2.856 124.022 121.223 -0.096 0.000 2.372 76 L HA 0.426 4.767 4.340 0.002 0.000 0.274 76 L C -1.756 174.981 176.870 -0.221 0.000 0.988 76 L CA -0.411 54.393 54.840 -0.060 0.000 0.833 76 L CB 0.701 42.719 42.059 -0.067 0.000 1.236 76 L HN 0.447 nan 8.230 nan 0.000 0.410 77 Y N 4.824 125.135 120.300 0.017 0.000 2.429 77 Y HA 0.683 5.234 4.550 0.002 0.000 0.342 77 Y C -0.519 175.355 175.900 -0.044 0.000 1.004 77 Y CA -0.809 57.278 58.100 -0.021 0.000 1.075 77 Y CB 1.910 40.321 38.460 -0.081 0.000 1.214 77 Y HN 0.340 nan 8.280 nan 0.000 0.455 78 L N 3.516 124.802 121.223 0.105 0.000 2.341 78 L HA 0.667 5.008 4.340 0.002 0.000 0.278 78 L C -1.086 175.701 176.870 -0.139 0.000 1.005 78 L CA -1.197 53.594 54.840 -0.081 0.000 0.818 78 L CB 1.819 43.831 42.059 -0.079 0.000 1.259 78 L HN 0.321 nan 8.230 nan 0.000 0.418 79 V N 3.194 122.943 119.914 -0.274 0.000 2.347 79 V HA 0.440 4.561 4.120 0.002 0.000 0.280 79 V C -0.404 175.541 176.094 -0.248 0.000 1.021 79 V CA -0.314 61.897 62.300 -0.148 0.000 0.847 79 V CB 1.027 32.825 31.823 -0.042 0.000 0.990 79 V HN 0.393 nan 8.190 nan 0.000 0.444 80 F N 2.115 122.131 119.950 0.110 0.000 2.556 80 F HA 0.498 5.027 4.527 0.002 0.000 0.327 80 F C 0.805 176.694 175.800 0.149 0.000 1.059 80 F CA -0.995 57.082 58.000 0.128 0.000 0.953 80 F CB 1.350 40.426 39.000 0.127 0.000 1.227 80 F HN 0.627 nan 8.300 nan 0.000 0.478 81 E N 0.936 121.337 120.200 0.334 0.000 2.418 81 E HA 0.090 4.441 4.350 0.002 0.000 0.261 81 E C -1.331 175.439 176.600 0.284 0.000 1.070 81 E CA -0.350 56.200 56.400 0.250 0.000 0.931 81 E CB 0.777 30.575 29.700 0.163 0.000 0.954 81 E HN 0.458 nan 8.360 nan 0.000 0.439 82 F N 2.536 122.561 119.950 0.124 0.000 2.408 82 F HA 0.405 4.933 4.527 0.002 0.000 0.344 82 F C -1.112 174.744 175.800 0.093 0.000 1.112 82 F CA -0.755 57.313 58.000 0.113 0.000 1.096 82 F CB 0.723 39.795 39.000 0.120 0.000 1.129 82 F HN 0.412 nan 8.300 nan 0.000 0.486 83 L N 5.358 126.200 121.223 -0.635 0.000 2.313 83 L HA 0.375 4.716 4.340 0.002 0.000 0.268 83 L C 1.127 177.656 176.870 -0.570 0.000 1.010 83 L CA -0.446 54.104 54.840 -0.482 0.000 0.814 83 L CB 1.709 43.547 42.059 -0.369 0.000 1.304 83 L HN 0.706 nan 8.230 nan 0.000 0.441 84 H N -0.648 118.212 119.070 -0.351 0.000 2.357 84 H HA 0.022 4.579 4.556 0.002 0.000 0.301 84 H C 0.228 175.432 175.328 -0.207 0.000 1.082 84 H CA 0.614 56.525 56.048 -0.229 0.000 1.342 84 H CB 0.445 30.132 29.762 -0.125 0.000 1.389 84 H HN 0.436 nan 8.280 nan 0.000 0.511 85 Q N 0.676 120.414 119.800 -0.104 0.000 2.633 85 Q HA 0.127 4.468 4.340 0.002 0.000 0.289 85 Q C -1.919 174.005 176.000 -0.127 0.000 0.940 85 Q CA -0.836 54.914 55.803 -0.088 0.000 0.785 85 Q CB 2.309 31.023 28.738 -0.040 0.000 1.467 85 Q HN 0.297 nan 8.270 nan 0.000 0.401 86 D N 0.411 120.765 120.400 -0.076 0.000 2.217 86 D HA 0.227 4.868 4.640 0.002 0.000 0.248 86 D C 0.614 176.901 176.300 -0.021 0.000 1.008 86 D CA -0.701 53.250 54.000 -0.082 0.000 0.914 86 D CB 1.102 41.861 40.800 -0.068 0.000 1.182 86 D HN 0.447 nan 8.370 nan 0.000 0.451 87 L N 1.140 122.337 121.223 -0.043 0.000 2.079 87 L HA -0.113 4.228 4.340 0.002 0.000 0.210 87 L C 2.009 178.944 176.870 0.107 0.000 1.081 87 L CA 1.850 56.719 54.840 0.049 0.000 0.752 87 L CB -0.786 41.258 42.059 -0.025 0.000 0.896 87 L HN 0.601 nan 8.230 nan 0.000 0.433 88 K N 0.258 120.685 120.400 0.045 0.000 2.026 88 K HA -0.240 4.081 4.320 0.002 0.000 0.208 88 K C 2.242 178.887 176.600 0.074 0.000 1.048 88 K CA 1.966 58.285 56.287 0.054 0.000 0.929 88 K CB -0.352 32.162 32.500 0.023 0.000 0.713 88 K HN 0.332 nan 8.250 nan 0.000 0.439 89 K N -1.045 119.402 120.400 0.078 0.000 2.097 89 K HA -0.137 4.184 4.320 0.002 0.000 0.205 89 K C 2.034 178.725 176.600 0.152 0.000 1.050 89 K CA 1.275 57.617 56.287 0.091 0.000 0.938 89 K CB -0.313 32.233 32.500 0.076 0.000 0.718 89 K HN 0.173 nan 8.250 nan 0.000 0.442 90 F N 1.552 121.513 119.950 0.017 0.000 2.146 90 F HA -0.096 4.432 4.527 0.002 0.000 0.298 90 F C 1.923 177.758 175.800 0.059 0.000 1.096 90 F CA 1.452 59.477 58.000 0.041 0.000 1.275 90 F CB -0.246 38.784 39.000 0.051 0.000 1.008 90 F HN -0.021 nan 8.300 nan 0.000 0.480 91 M N -0.113 119.474 119.600 -0.021 0.000 2.117 91 M HA -0.222 4.260 4.480 0.002 0.000 0.262 91 M C 1.768 178.011 176.300 -0.095 0.000 1.065 91 M CA 1.805 57.035 55.300 -0.116 0.000 1.114 91 M CB -0.601 32.006 32.600 0.012 0.000 1.361 91 M HN 0.018 nan 8.290 nan 0.000 0.408 92 D N 0.626 121.014 120.400 -0.021 0.000 2.117 92 D HA -0.096 4.545 4.640 0.002 0.000 0.197 92 D C 1.944 178.227 176.300 -0.028 0.000 0.987 92 D CA 1.646 55.642 54.000 -0.007 0.000 0.829 92 D CB -0.220 40.595 40.800 0.025 0.000 0.961 92 D HN 0.346 nan 8.370 nan 0.000 0.460 93 A N 0.135 122.937 122.820 -0.030 0.000 2.121 93 A HA -0.054 4.267 4.320 0.002 0.000 0.218 93 A C 2.044 179.580 177.584 -0.080 0.000 1.154 93 A CA 1.113 53.138 52.037 -0.019 0.000 0.679 93 A CB -0.029 19.001 19.000 0.050 0.000 0.795 93 A HN 0.123 nan 8.150 nan 0.000 0.458 94 S N -0.695 114.891 115.700 -0.189 0.000 2.557 94 S HA 0.401 4.872 4.470 0.002 0.000 0.223 94 S C 1.797 176.323 174.600 -0.123 0.000 0.969 94 S CA 0.299 58.374 58.200 -0.208 0.000 0.927 94 S CB 0.291 63.237 63.200 -0.423 0.000 0.806 94 S HN 0.716 nan 8.310 nan 0.000 0.489 95 A N 2.227 124.997 122.820 -0.083 0.000 1.927 95 A HA -0.113 4.209 4.320 0.002 0.000 0.220 95 A C 1.913 179.472 177.584 -0.041 0.000 1.185 95 A CA 1.385 53.391 52.037 -0.051 0.000 0.639 95 A CB -0.716 18.267 19.000 -0.029 0.000 0.820 95 A HN 0.515 nan 8.150 nan 0.000 0.451 96 L N -0.833 120.370 121.223 -0.034 0.000 2.156 96 L HA -0.092 4.249 4.340 0.002 0.000 0.208 96 L C 2.573 179.426 176.870 -0.028 0.000 1.095 96 L CA 1.755 56.580 54.840 -0.026 0.000 0.770 96 L CB -0.498 41.551 42.059 -0.016 0.000 0.914 96 L HN 0.699 nan 8.230 nan 0.000 0.439 97 T N -4.369 110.164 114.554 -0.035 0.000 2.975 97 T HA 0.419 4.770 4.350 0.002 0.000 0.257 97 T C 0.911 175.588 174.700 -0.039 0.000 1.003 97 T CA 0.267 62.348 62.100 -0.032 0.000 0.932 97 T CB 0.775 69.628 68.868 -0.025 0.000 1.087 97 T HN 0.387 nan 8.240 nan 0.000 0.512 98 G N 1.582 110.348 108.800 -0.057 0.000 2.787 98 G HA2 -0.089 3.873 3.960 0.002 0.000 0.685 98 G HA3 -0.089 3.873 3.960 0.002 0.000 0.685 98 G C -0.603 174.256 174.900 -0.067 0.000 1.437 98 G CA -0.591 44.474 45.100 -0.060 0.000 0.872 98 G HN 0.647 nan 8.290 nan 0.000 0.566 99 I N 3.062 123.595 120.570 -0.061 0.000 2.441 99 I HA 0.236 4.407 4.170 0.002 0.000 0.287 99 I C -1.136 174.991 176.117 0.015 0.000 1.049 99 I CA -1.586 59.694 61.300 -0.033 0.000 1.381 99 I CB 1.153 39.167 38.000 0.022 0.000 1.409 99 I HN 0.374 nan 8.210 nan 0.000 0.523 100 P HA -0.058 nan 4.420 nan 0.000 0.265 100 P C 0.620 177.933 177.300 0.022 0.000 1.193 100 P CA -0.306 62.804 63.100 0.016 0.000 0.765 100 P CB 1.141 32.848 31.700 0.012 0.000 0.823 101 L N 6.050 127.291 121.223 0.030 0.000 2.089 101 L HA -0.128 4.213 4.340 0.002 0.000 0.213 101 L C -0.862 176.011 176.870 0.006 0.000 1.079 101 L CA 2.491 57.362 54.840 0.052 0.000 0.758 101 L CB -2.209 39.886 42.059 0.059 0.000 0.891 101 L HN 0.340 nan 8.230 nan 0.000 0.433 102 P HA -0.165 nan 4.420 nan 0.000 0.218 102 P C 1.834 179.076 177.300 -0.097 0.000 1.148 102 P CA 1.079 64.134 63.100 -0.075 0.000 0.822 102 P CB -0.008 31.652 31.700 -0.066 0.000 0.784 103 L N -1.088 120.070 121.223 -0.107 0.000 2.095 103 L HA -0.013 4.328 4.340 0.002 0.000 0.204 103 L C 2.129 178.844 176.870 -0.259 0.000 1.080 103 L CA 1.447 56.133 54.840 -0.256 0.000 0.759 103 L CB -1.035 40.887 42.059 -0.228 0.000 0.914 103 L HN -0.134 nan 8.230 nan 0.000 0.439 104 I N -0.363 120.190 120.570 -0.029 0.000 2.163 104 I HA -0.358 3.813 4.170 0.002 0.000 0.243 104 I C 2.516 178.731 176.117 0.164 0.000 1.085 104 I CA 1.643 63.027 61.300 0.140 0.000 1.347 104 I CB -0.372 37.771 38.000 0.239 0.000 1.044 104 I HN 0.295 nan 8.210 nan 0.000 0.408 105 K N 0.357 120.819 120.400 0.103 0.000 2.097 105 K HA -0.202 4.120 4.320 0.002 0.000 0.206 105 K C 2.346 179.046 176.600 0.166 0.000 1.049 105 K CA 1.657 58.003 56.287 0.098 0.000 0.933 105 K CB -0.051 32.336 32.500 -0.189 0.000 0.717 105 K HN 0.140 nan 8.250 nan 0.000 0.442 106 S N -0.528 115.195 115.700 0.039 0.000 2.355 106 S HA -0.130 4.341 4.470 0.002 0.000 0.222 106 S C 1.830 176.554 174.600 0.207 0.000 1.031 106 S CA 0.865 59.103 58.200 0.062 0.000 0.993 106 S CB -0.333 62.819 63.200 -0.080 0.000 0.859 106 S HN 0.369 nan 8.310 nan 0.000 0.453 107 Y N 1.224 121.585 120.300 0.103 0.000 2.181 107 Y HA 0.004 4.555 4.550 0.002 0.000 0.288 107 Y C 2.269 178.202 175.900 0.055 0.000 1.146 107 Y CA 0.460 58.600 58.100 0.066 0.000 1.164 107 Y CB -1.203 37.303 38.460 0.076 0.000 0.982 107 Y HN 0.280 nan 8.280 nan 0.000 0.515 108 L N -1.000 120.382 121.223 0.265 0.000 2.046 108 L HA -0.210 4.131 4.340 0.002 0.000 0.208 108 L C 2.267 179.181 176.870 0.074 0.000 1.077 108 L CA 1.489 56.421 54.840 0.152 0.000 0.747 108 L CB -1.105 41.036 42.059 0.137 0.000 0.896 108 L HN 0.136 nan 8.230 nan 0.000 0.432 109 F N 0.163 120.053 119.950 -0.100 0.000 2.095 109 F HA -0.271 4.257 4.527 0.002 0.000 0.298 109 F C 2.491 178.143 175.800 -0.247 0.000 1.104 109 F CA 2.004 59.734 58.000 -0.449 0.000 1.232 109 F CB -0.347 38.435 39.000 -0.363 0.000 0.987 109 F HN 0.235 nan 8.300 nan 0.000 0.475 110 Q N -0.051 119.716 119.800 -0.055 0.000 2.079 110 Q HA -0.164 4.178 4.340 0.002 0.000 0.200 110 Q C 2.361 178.268 176.000 -0.155 0.000 0.974 110 Q CA 1.777 57.512 55.803 -0.114 0.000 0.840 110 Q CB -0.334 28.419 28.738 0.025 0.000 0.898 110 Q HN 0.452 nan 8.270 nan 0.000 0.430 111 L N 0.352 121.508 121.223 -0.111 0.000 2.046 111 L HA -0.216 4.125 4.340 0.002 0.000 0.208 111 L C 2.297 179.056 176.870 -0.186 0.000 1.077 111 L CA 0.978 55.738 54.840 -0.133 0.000 0.747 111 L CB -0.411 41.594 42.059 -0.089 0.000 0.896 111 L HN 0.245 nan 8.230 nan 0.000 0.432 112 L N -0.817 120.272 121.223 -0.222 0.000 2.083 112 L HA -0.229 4.112 4.340 0.002 0.000 0.209 112 L C 2.735 179.426 176.870 -0.298 0.000 1.083 112 L CA 1.208 55.898 54.840 -0.249 0.000 0.752 112 L CB -0.424 41.465 42.059 -0.283 0.000 0.899 112 L HN 0.353 nan 8.230 nan 0.000 0.433 113 Q N -0.511 119.067 119.800 -0.370 0.000 2.079 113 Q HA -0.144 4.197 4.340 0.002 0.000 0.200 113 Q C 2.327 178.141 176.000 -0.310 0.000 0.974 113 Q CA 1.437 57.054 55.803 -0.309 0.000 0.840 113 Q CB -0.413 28.160 28.738 -0.274 0.000 0.898 113 Q HN 0.609 nan 8.270 nan 0.000 0.430 114 G N 1.025 109.642 108.800 -0.304 0.000 2.418 114 G HA2 -0.213 3.749 3.960 0.002 0.000 0.217 114 G HA3 -0.213 3.749 3.960 0.002 0.000 0.217 114 G C 1.419 176.126 174.900 -0.323 0.000 1.158 114 G CA 0.489 45.352 45.100 -0.395 0.000 0.771 114 G HN 0.154 nan 8.290 nan 0.000 0.545 115 L N 0.563 121.601 121.223 -0.309 0.000 2.056 115 L HA 0.005 4.346 4.340 0.002 0.000 0.207 115 L C 3.414 179.995 176.870 -0.481 0.000 1.078 115 L CA 0.862 55.422 54.840 -0.468 0.000 0.749 115 L CB -0.411 41.374 42.059 -0.457 0.000 0.901 115 L HN 0.304 nan 8.230 nan 0.000 0.433 116 A N -0.091 122.575 122.820 -0.257 0.000 1.940 116 A HA -0.282 4.039 4.320 0.002 0.000 0.219 116 A C 2.151 179.715 177.584 -0.033 0.000 1.176 116 A CA 1.666 53.642 52.037 -0.102 0.000 0.631 116 A CB -0.769 18.186 19.000 -0.074 0.000 0.814 116 A HN 0.409 nan 8.150 nan 0.000 0.446 117 F N 0.293 120.091 119.950 -0.254 0.000 2.084 117 F HA -0.185 4.343 4.527 0.002 0.000 0.296 117 F C 2.507 178.268 175.800 -0.064 0.000 1.111 117 F CA 1.515 59.397 58.000 -0.196 0.000 1.224 117 F CB -0.779 37.895 39.000 -0.542 0.000 0.991 117 F HN 0.298 nan 8.300 nan 0.000 0.471 118 C N 0.185 119.374 119.300 -0.185 0.000 2.432 118 C HA -0.207 4.254 4.460 0.002 0.000 0.277 118 C C 2.705 177.717 174.990 0.036 0.000 1.249 118 C CA 1.577 60.514 59.018 -0.135 0.000 1.725 118 C CB -1.788 25.938 27.740 -0.023 0.000 2.028 118 C HN 0.550 nan 8.230 nan 0.000 0.477 119 H N 0.796 119.853 119.070 -0.022 0.000 2.421 119 H HA -0.134 4.423 4.556 0.002 0.000 0.298 119 H C 2.465 177.783 175.328 -0.016 0.000 1.087 119 H CA 1.478 57.528 56.048 0.003 0.000 1.330 119 H CB -0.056 29.717 29.762 0.018 0.000 1.388 119 H HN 0.616 nan 8.280 nan 0.000 0.526 120 S N 0.386 116.135 115.700 0.083 0.000 2.423 120 S HA -0.161 4.310 4.470 0.002 0.000 0.231 120 S C 1.228 175.762 174.600 -0.110 0.000 1.014 120 S CA 1.103 59.297 58.200 -0.011 0.000 0.965 120 S CB -0.249 62.934 63.200 -0.027 0.000 0.785 120 S HN 0.497 nan 8.310 nan 0.000 0.495 121 H N 1.373 120.331 119.070 -0.188 0.000 2.519 121 H HA 0.457 5.014 4.556 0.002 0.000 0.289 121 H C 0.280 175.564 175.328 -0.074 0.000 1.040 121 H CA -0.191 55.755 56.048 -0.170 0.000 1.165 121 H CB -0.110 29.476 29.762 -0.292 0.000 1.462 121 H HN 0.305 nan 8.280 nan 0.000 0.555 122 R N -0.521 120.013 120.500 0.057 0.000 3.516 122 R HA -0.126 4.215 4.340 0.002 0.000 0.271 122 R C -1.001 175.349 176.300 0.084 0.000 1.098 122 R CA 0.401 56.536 56.100 0.057 0.000 0.732 122 R CB -2.192 28.124 30.300 0.027 0.000 1.152 122 R HN 0.060 nan 8.270 nan 0.000 0.455 123 V N 2.098 122.086 119.914 0.123 0.000 2.384 123 V HA 0.414 4.535 4.120 0.002 0.000 0.287 123 V C 0.653 176.875 176.094 0.213 0.000 1.020 123 V CA -0.581 61.798 62.300 0.131 0.000 0.850 123 V CB 1.759 33.657 31.823 0.124 0.000 0.987 123 V HN 0.137 nan 8.190 nan 0.000 0.436 124 L N 3.099 124.426 121.223 0.174 0.000 2.352 124 L HA 0.530 4.871 4.340 0.002 0.000 0.269 124 L C 1.022 178.006 176.870 0.191 0.000 1.034 124 L CA -0.640 54.330 54.840 0.217 0.000 0.806 124 L CB 1.351 43.501 42.059 0.151 0.000 1.244 124 L HN 0.681 nan 8.230 nan 0.000 0.447 125 H N 0.837 119.999 119.070 0.153 0.000 2.284 125 H HA 0.140 4.698 4.556 0.002 0.000 0.314 125 H C 0.732 176.094 175.328 0.056 0.000 1.058 125 H CA 1.258 57.370 56.048 0.107 0.000 1.394 125 H CB 0.415 30.240 29.762 0.106 0.000 1.431 125 H HN 0.578 nan 8.280 nan 0.000 0.537 126 R N -1.580 119.064 120.500 0.240 0.000 3.489 126 R HA -0.166 4.175 4.340 0.002 0.000 0.489 126 R C -0.707 175.674 176.300 0.134 0.000 0.770 126 R CA 1.122 57.245 56.100 0.038 0.000 1.404 126 R CB -1.594 28.662 30.300 -0.075 0.000 2.091 126 R HN 0.455 nan 8.270 nan 0.000 0.456 127 D N 0.329 120.963 120.400 0.390 0.000 3.216 127 D HA 0.246 4.887 4.640 0.002 0.000 0.348 127 D C -0.601 175.834 176.300 0.224 0.000 1.407 127 D CA -0.189 53.990 54.000 0.298 0.000 0.744 127 D CB 0.399 41.348 40.800 0.248 0.000 1.264 127 D HN 0.087 nan 8.370 nan 0.000 0.543 128 L N 1.696 122.908 121.223 -0.019 0.000 2.456 128 L HA 0.293 4.635 4.340 0.002 0.000 0.272 128 L C 0.438 177.158 176.870 -0.250 0.000 1.189 128 L CA 0.532 55.176 54.840 -0.327 0.000 0.846 128 L CB 0.520 42.391 42.059 -0.312 0.000 1.111 128 L HN 0.189 nan 8.230 nan 0.000 0.475 129 K N 2.334 122.515 120.400 -0.364 0.000 2.587 129 K HA 0.325 4.646 4.320 0.002 0.000 0.276 129 K C -2.672 173.682 176.600 -0.410 0.000 0.956 129 K CA -1.433 54.487 56.287 -0.611 0.000 0.857 129 K CB 1.591 33.862 32.500 -0.383 0.000 1.431 129 K HN 0.024 nan 8.250 nan 0.000 0.420 130 P HA -0.252 nan 4.420 nan 0.000 0.217 130 P C 0.684 177.906 177.300 -0.130 0.000 1.148 130 P CA 1.547 64.533 63.100 -0.189 0.000 0.834 130 P CB 0.208 31.857 31.700 -0.086 0.000 0.783 131 Q N -0.615 119.112 119.800 -0.122 0.000 2.291 131 Q HA -0.059 4.282 4.340 0.002 0.000 0.205 131 Q C 1.724 177.668 176.000 -0.094 0.000 0.970 131 Q CA 1.007 56.758 55.803 -0.087 0.000 0.876 131 Q CB -0.673 28.021 28.738 -0.074 0.000 0.935 131 Q HN 0.293 nan 8.270 nan 0.000 0.455 132 N N -0.473 118.160 118.700 -0.111 0.000 2.398 132 N HA 0.079 4.820 4.740 0.002 0.000 0.188 132 N C -0.580 174.860 175.510 -0.116 0.000 1.122 132 N CA 0.343 53.341 53.050 -0.086 0.000 0.866 132 N CB 0.455 38.910 38.487 -0.053 0.000 0.970 132 N HN 0.224 nan 8.380 nan 0.000 0.462 133 L N 1.392 122.526 121.223 -0.148 0.000 2.272 133 L HA 0.459 4.800 4.340 0.002 0.000 0.289 133 L C -0.387 176.371 176.870 -0.188 0.000 1.032 133 L CA -0.498 54.238 54.840 -0.174 0.000 0.810 133 L CB 1.373 43.318 42.059 -0.190 0.000 1.205 133 L HN -0.239 nan 8.230 nan 0.000 0.422 134 L N 5.242 126.339 121.223 -0.209 0.000 2.329 134 L HA 0.658 4.999 4.340 0.002 0.000 0.279 134 L C -0.151 176.542 176.870 -0.295 0.000 1.014 134 L CA -0.655 54.046 54.840 -0.233 0.000 0.814 134 L CB 2.010 43.939 42.059 -0.217 0.000 1.257 134 L HN 0.561 nan 8.230 nan 0.000 0.424 135 I N -0.265 120.115 120.570 -0.317 0.000 2.846 135 I HA 0.697 4.868 4.170 0.002 0.000 0.307 135 I C -1.090 174.823 176.117 -0.339 0.000 1.053 135 I CA -0.684 60.402 61.300 -0.356 0.000 1.050 135 I CB 2.243 39.978 38.000 -0.442 0.000 1.239 135 I HN 0.648 nan 8.210 nan 0.000 0.439 136 N N 0.241 118.738 118.700 -0.339 0.000 2.701 136 N HA 0.341 5.082 4.740 0.002 0.000 0.290 136 N C 0.486 175.934 175.510 -0.103 0.000 1.338 136 N CA -0.165 52.596 53.050 -0.481 0.000 0.799 136 N CB 0.688 38.690 38.487 -0.810 0.000 1.491 136 N HN 0.732 nan 8.380 nan 0.000 0.540 137 T N -3.519 111.147 114.554 0.187 0.000 2.962 137 T HA -0.044 4.307 4.350 0.002 0.000 0.270 137 T C 0.736 175.466 174.700 0.049 0.000 1.088 137 T CA 1.196 63.376 62.100 0.134 0.000 1.127 137 T CB -0.332 68.638 68.868 0.169 0.000 0.883 137 T HN 0.523 nan 8.240 nan 0.000 0.493 138 E N 1.032 121.245 120.200 0.020 0.000 2.511 138 E HA 0.342 4.693 4.350 0.002 0.000 0.196 138 E C 1.576 178.179 176.600 0.005 0.000 1.066 138 E CA 0.608 57.012 56.400 0.007 0.000 0.871 138 E CB -0.488 29.208 29.700 -0.008 0.000 0.863 138 E HN 0.687 nan 8.360 nan 0.000 0.520 139 G N -0.629 108.180 108.800 0.014 0.000 2.157 139 G HA2 -0.246 3.715 3.960 0.002 0.000 0.239 139 G HA3 -0.246 3.715 3.960 0.002 0.000 0.239 139 G C 0.358 175.335 174.900 0.127 0.000 0.982 139 G CA 0.034 45.173 45.100 0.066 0.000 0.650 139 G HN 0.506 nan 8.290 nan 0.000 0.527 140 A N -0.553 122.287 122.820 0.034 0.000 2.269 140 A HA 0.910 5.231 4.320 0.002 0.000 0.319 140 A C -0.080 177.454 177.584 -0.082 0.000 1.110 140 A CA -0.059 51.977 52.037 -0.002 0.000 0.847 140 A CB 1.259 20.214 19.000 -0.074 0.000 1.161 140 A HN 1.490 nan 8.150 nan 0.000 0.497 141 I N -0.217 120.275 120.570 -0.130 0.000 2.656 141 I HA 0.533 4.705 4.170 0.002 0.000 0.292 141 I C -1.092 174.905 176.117 -0.200 0.000 1.144 141 I CA -0.535 60.593 61.300 -0.286 0.000 1.038 141 I CB 1.876 39.576 38.000 -0.499 0.000 1.244 141 I HN 0.710 nan 8.210 nan 0.000 0.420 142 K N 6.698 126.972 120.400 -0.210 0.000 2.435 142 K HA 0.580 4.901 4.320 0.002 0.000 0.251 142 K C -1.628 174.881 176.600 -0.153 0.000 0.954 142 K CA -0.844 55.344 56.287 -0.165 0.000 0.820 142 K CB 2.574 34.984 32.500 -0.150 0.000 1.292 142 K HN 0.401 nan 8.250 nan 0.000 0.436 143 L N 1.800 122.945 121.223 -0.129 0.000 2.312 143 L HA 0.495 4.836 4.340 0.002 0.000 0.281 143 L C -0.045 176.838 176.870 0.022 0.000 1.070 143 L CA -0.220 54.577 54.840 -0.070 0.000 0.805 143 L CB 1.424 43.453 42.059 -0.049 0.000 1.174 143 L HN 0.719 nan 8.230 nan 0.000 0.434 144 A N 1.265 124.130 122.820 0.074 0.000 2.330 144 A HA 0.638 4.960 4.320 0.002 0.000 0.329 144 A C 0.172 177.881 177.584 0.209 0.000 1.135 144 A CA -0.299 51.782 52.037 0.074 0.000 0.817 144 A CB 0.968 19.910 19.000 -0.096 0.000 1.269 144 A HN 0.847 nan 8.150 nan 0.000 0.469 145 D N -1.427 118.993 120.400 0.034 0.000 2.911 145 D HA -0.178 4.463 4.640 0.002 0.000 0.199 145 D C 0.070 176.211 176.300 -0.265 0.000 1.041 145 D CA 1.698 55.636 54.000 -0.102 0.000 1.013 145 D CB -2.011 38.779 40.800 -0.018 0.000 1.093 145 D HN 0.763 nan 8.370 nan 0.000 0.431 146 F N -0.220 119.645 119.950 -0.142 0.000 2.612 146 F HA 0.324 4.852 4.527 0.002 0.000 0.389 146 F C 1.646 177.365 175.800 -0.136 0.000 1.055 146 F CA 0.605 58.520 58.000 -0.142 0.000 1.232 146 F CB 0.285 39.312 39.000 0.045 0.000 1.044 146 F HN 0.076 nan 8.300 nan 0.000 0.560 147 G N 3.614 112.255 108.800 -0.265 0.000 2.184 147 G HA2 -0.320 3.641 3.960 0.002 0.000 0.264 147 G HA3 -0.320 3.641 3.960 0.002 0.000 0.264 147 G C 0.684 175.363 174.900 -0.368 0.000 0.975 147 G CA 0.373 45.301 45.100 -0.286 0.000 0.642 147 G HN 0.746 nan 8.290 nan 0.000 0.536 148 L N 0.004 120.974 121.223 -0.423 0.000 2.217 148 L HA 0.141 4.483 4.340 0.002 0.000 0.211 148 L C 3.224 179.769 176.870 -0.541 0.000 1.107 148 L CA 1.367 55.924 54.840 -0.471 0.000 0.783 148 L CB -0.637 41.145 42.059 -0.461 0.000 0.919 148 L HN 0.417 nan 8.230 nan 0.000 0.442 149 A N 0.838 123.465 122.820 -0.323 0.000 1.902 149 A HA -0.236 4.085 4.320 0.002 0.000 0.217 149 A C 2.740 180.319 177.584 -0.008 0.000 1.181 149 A CA 2.188 54.207 52.037 -0.030 0.000 0.623 149 A CB -0.685 18.358 19.000 0.070 0.000 0.818 149 A HN 0.386 nan 8.150 nan 0.000 0.443 150 R N -0.720 119.733 120.500 -0.080 0.000 2.061 150 R HA 0.189 4.530 4.340 0.002 0.000 0.230 150 R C 2.654 178.867 176.300 -0.145 0.000 1.140 150 R CA 2.221 58.284 56.100 -0.063 0.000 0.940 150 R CB -1.736 28.527 30.300 -0.061 0.000 0.839 150 R HN 0.967 nan 8.270 nan 0.000 0.429 151 A N 0.183 122.815 122.820 -0.313 0.000 1.917 151 A HA 0.163 4.484 4.320 0.002 0.000 0.219 151 A C 0.962 178.244 177.584 -0.503 0.000 1.182 151 A CA 1.241 52.974 52.037 -0.507 0.000 0.633 151 A CB -0.398 18.097 19.000 -0.840 0.000 0.819 151 A HN 0.499 nan 8.150 nan 0.000 0.448 163 V N 2.208 122.093 119.914 -0.049 0.000 2.357 163 V HA 0.493 4.615 4.120 0.002 0.000 0.239 163 V C 0.703 176.743 176.094 -0.090 0.000 1.168 163 V CA 0.045 62.309 62.300 -0.059 0.000 1.262 163 V CB -1.060 30.730 31.823 -0.054 0.000 1.314 163 V HN 1.192 nan 8.190 nan 0.000 0.486 164 V N 1.823 121.686 119.914 -0.085 0.000 2.348 164 V HA 0.448 4.570 4.120 0.002 0.000 0.270 164 V C 0.643 176.662 176.094 -0.125 0.000 1.037 164 V CA -0.119 62.122 62.300 -0.099 0.000 0.872 164 V CB 0.629 32.407 31.823 -0.075 0.000 1.002 164 V HN 0.757 nan 8.190 nan 0.000 0.464 165 T N 5.353 119.788 114.554 -0.198 0.000 2.866 165 T HA 0.192 4.543 4.350 0.002 0.000 0.293 165 T C 0.670 175.288 174.700 -0.136 0.000 1.005 165 T CA 0.641 62.543 62.100 -0.330 0.000 1.162 165 T CB -0.162 68.441 68.868 -0.442 0.000 0.968 165 T HN 0.728 nan 8.240 nan 0.000 0.530 166 L N 4.529 125.702 121.223 -0.084 0.000 2.766 166 L HA 0.227 4.568 4.340 0.002 0.000 0.242 166 L C 1.470 178.458 176.870 0.197 0.000 1.136 166 L CA -0.487 54.401 54.840 0.080 0.000 0.933 166 L CB 0.045 42.154 42.059 0.083 0.000 1.241 166 L HN 0.658 nan 8.230 nan 0.000 0.522 167 W N 0.043 121.271 121.300 -0.120 0.000 2.341 167 W HA -0.182 4.479 4.660 0.001 0.000 0.283 167 W C 1.493 177.759 176.519 -0.422 0.000 1.215 167 W CA 0.642 57.778 57.345 -0.349 0.000 1.211 167 W CB -1.083 27.974 29.460 -0.671 0.000 1.131 167 W HN 0.247 nan 8.180 nan 0.000 0.552 168 Y N -0.856 119.679 120.300 0.392 0.000 2.555 168 Y HA 0.287 4.838 4.550 0.002 0.000 0.259 168 Y C 1.143 177.277 175.900 0.388 0.000 1.179 168 Y CA -0.728 57.598 58.100 0.375 0.000 1.230 168 Y CB -0.467 38.141 38.460 0.246 0.000 1.146 168 Y HN -0.335 nan 8.280 nan 0.000 0.526 169 R N 1.911 122.615 120.500 0.339 0.000 2.347 169 R HA 0.531 4.872 4.340 0.002 0.000 0.304 169 R C 0.209 176.478 176.300 -0.051 0.000 1.072 169 R CA -0.157 56.041 56.100 0.164 0.000 0.980 169 R CB 0.388 30.739 30.300 0.085 0.000 0.986 169 R HN 0.253 nan 8.270 nan 0.000 0.448 170 A N 6.308 128.970 122.820 -0.263 0.000 2.425 170 A HA 0.208 4.530 4.320 0.002 0.000 0.242 170 A C -1.685 175.546 177.584 -0.589 0.000 1.077 170 A CA -1.258 50.247 52.037 -0.886 0.000 0.781 170 A CB 0.110 18.853 19.000 -0.428 0.000 1.020 170 A HN 0.726 nan 8.150 nan 0.000 0.494 171 P HA -0.233 nan 4.420 nan 0.000 0.215 171 P C 1.347 178.736 177.300 0.150 0.000 1.157 171 P CA 1.751 64.748 63.100 -0.172 0.000 0.874 171 P CB 0.028 31.736 31.700 0.012 0.000 0.790 172 E N 0.069 120.402 120.200 0.221 0.000 2.209 172 E HA -0.166 4.185 4.350 0.002 0.000 0.196 172 E C 1.941 178.680 176.600 0.232 0.000 0.993 172 E CA 1.249 57.877 56.400 0.380 0.000 0.819 172 E CB -1.185 28.754 29.700 0.398 0.000 0.745 172 E HN 0.309 nan 8.360 nan 0.000 0.477 173 I N 0.797 121.450 120.570 0.140 0.000 2.333 173 I HA -0.177 3.994 4.170 0.002 0.000 0.246 173 I C 2.547 178.727 176.117 0.104 0.000 1.106 173 I CA 0.612 62.004 61.300 0.152 0.000 1.411 173 I CB -0.158 37.894 38.000 0.087 0.000 1.082 173 I HN 0.016 nan 8.210 nan 0.000 0.420 174 L N 0.223 121.480 121.223 0.057 0.000 2.201 174 L HA -0.138 4.203 4.340 0.002 0.000 0.212 174 L C 2.031 178.948 176.870 0.079 0.000 1.105 174 L CA 0.995 55.854 54.840 0.032 0.000 0.775 174 L CB -0.300 41.737 42.059 -0.037 0.000 0.913 174 L HN 0.270 nan 8.230 nan 0.000 0.440 175 L N -0.291 121.016 121.223 0.141 0.000 2.612 175 L HA 0.172 4.514 4.340 0.002 0.000 0.230 175 L C 1.337 178.290 176.870 0.139 0.000 1.140 175 L CA 0.447 55.395 54.840 0.180 0.000 0.896 175 L CB -0.282 41.907 42.059 0.218 0.000 1.065 175 L HN 0.462 nan 8.230 nan 0.000 0.447 176 G N -0.603 108.267 108.800 0.116 0.000 2.141 176 G HA2 -0.305 3.657 3.960 0.002 0.000 0.242 176 G HA3 -0.305 3.657 3.960 0.002 0.000 0.242 176 G C 0.350 175.300 174.900 0.083 0.000 0.982 176 G CA 0.012 45.165 45.100 0.088 0.000 0.662 176 G HN 0.356 nan 8.290 nan 0.000 0.527 177 C N 0.898 120.271 119.300 0.122 0.000 2.648 177 C HA 0.520 4.981 4.460 0.002 0.000 0.419 177 C C 1.971 176.983 174.990 0.036 0.000 1.352 177 C CA 0.717 59.808 59.018 0.122 0.000 1.816 177 C CB 0.068 27.927 27.740 0.199 0.000 2.598 177 C HN 0.528 nan 8.230 nan 0.000 0.598 178 K N 3.006 123.367 120.400 -0.066 0.000 2.323 178 K HA 0.057 4.378 4.320 0.002 0.000 0.197 178 K C -0.500 175.684 176.600 -0.694 0.000 1.043 178 K CA 0.999 57.062 56.287 -0.373 0.000 0.997 178 K CB 0.217 32.422 32.500 -0.491 0.000 0.807 178 K HN 0.758 nan 8.250 nan 0.000 0.497 179 Y N 1.535 121.702 120.300 -0.222 0.000 2.902 179 Y HA 0.166 4.717 4.550 0.002 0.000 0.353 179 Y C -0.404 175.406 175.900 -0.150 0.000 1.116 179 Y CA -1.731 56.218 58.100 -0.251 0.000 1.222 179 Y CB -0.431 37.965 38.460 -0.106 0.000 1.302 179 Y HN -0.023 nan 8.280 nan 0.000 0.590 180 Y N -0.757 119.621 120.300 0.131 0.000 2.299 180 Y HA 0.615 5.166 4.550 0.002 0.000 0.335 180 Y C 0.659 176.615 175.900 0.093 0.000 1.287 180 Y CA -1.723 56.443 58.100 0.111 0.000 1.424 180 Y CB 0.208 38.718 38.460 0.083 0.000 1.326 180 Y HN 0.311 nan 8.280 nan 0.000 0.567 181 S N -1.165 114.717 115.700 0.304 0.000 2.801 181 S HA 0.319 4.790 4.470 0.002 0.000 0.312 181 S C 1.002 175.643 174.600 0.068 0.000 1.112 181 S CA -0.195 58.100 58.200 0.159 0.000 0.943 181 S CB 0.719 63.974 63.200 0.092 0.000 1.269 181 S HN 0.900 nan 8.310 nan 0.000 0.558 182 T N -1.770 112.728 114.554 -0.094 0.000 2.897 182 T HA -0.037 4.314 4.350 0.002 0.000 0.271 182 T C 1.881 176.487 174.700 -0.157 0.000 1.084 182 T CA 1.163 63.028 62.100 -0.392 0.000 1.123 182 T CB -1.062 67.277 68.868 -0.882 0.000 0.865 182 T HN 0.944 nan 8.240 nan 0.000 0.496 183 A N 1.743 124.557 122.820 -0.011 0.000 2.070 183 A HA 0.086 4.407 4.320 0.002 0.000 0.220 183 A C 2.644 180.319 177.584 0.152 0.000 1.159 183 A CA 1.497 53.587 52.037 0.088 0.000 0.656 183 A CB -1.024 18.028 19.000 0.088 0.000 0.800 183 A HN 0.814 nan 8.150 nan 0.000 0.453 184 V N -2.390 117.596 119.914 0.121 0.000 2.626 184 V HA -0.163 3.959 4.120 0.002 0.000 0.252 184 V C 1.604 177.823 176.094 0.209 0.000 1.067 184 V CA 2.206 64.586 62.300 0.133 0.000 1.081 184 V CB -0.699 31.125 31.823 0.002 0.000 0.686 184 V HN 0.371 nan 8.190 nan 0.000 0.468 185 D N 0.689 121.214 120.400 0.209 0.000 2.149 185 D HA -0.014 4.627 4.640 0.002 0.000 0.201 185 D C 2.216 178.654 176.300 0.229 0.000 0.972 185 D CA 1.230 55.373 54.000 0.237 0.000 0.835 185 D CB -0.055 40.949 40.800 0.340 0.000 0.966 185 D HN 0.402 nan 8.370 nan 0.000 0.476 186 I N 0.557 121.277 120.570 0.250 0.000 2.286 186 I HA -0.212 3.959 4.170 0.002 0.000 0.248 186 I C 2.348 178.590 176.117 0.208 0.000 1.115 186 I CA 0.716 62.137 61.300 0.202 0.000 1.392 186 I CB -0.969 37.145 38.000 0.189 0.000 1.065 186 I HN 0.272 nan 8.210 nan 0.000 0.418 187 W N 2.223 123.584 121.300 0.102 0.000 2.354 187 W HA -0.222 4.439 4.660 0.002 0.000 0.315 187 W C 2.564 179.178 176.519 0.159 0.000 1.206 187 W CA 1.895 59.309 57.345 0.113 0.000 1.290 187 W CB -0.466 29.053 29.460 0.099 0.000 1.152 187 W HN 0.087 nan 8.180 nan 0.000 0.489 188 S N 1.408 117.370 115.700 0.437 0.000 2.370 188 S HA -0.248 4.223 4.470 0.002 0.000 0.226 188 S C 1.731 176.447 174.600 0.193 0.000 1.033 188 S CA 1.664 60.085 58.200 0.369 0.000 1.011 188 S CB -0.951 62.426 63.200 0.294 0.000 0.852 188 S HN 0.243 nan 8.310 nan 0.000 0.457 189 L N 2.086 123.380 121.223 0.119 0.000 2.083 189 L HA 0.035 4.376 4.340 0.002 0.000 0.209 189 L C 2.275 179.206 176.870 0.101 0.000 1.083 189 L CA 1.806 56.690 54.840 0.074 0.000 0.752 189 L CB -1.352 40.733 42.059 0.044 0.000 0.899 189 L HN 0.317 nan 8.230 nan 0.000 0.433 190 G N -1.396 107.432 108.800 0.047 0.000 2.440 190 G HA2 -0.281 3.681 3.960 0.002 0.000 0.218 190 G HA3 -0.281 3.681 3.960 0.002 0.000 0.218 190 G C 1.601 176.497 174.900 -0.007 0.000 1.154 190 G CA 1.041 46.151 45.100 0.015 0.000 0.767 190 G HN 0.525 nan 8.290 nan 0.000 0.552 191 C N 0.266 119.540 119.300 -0.044 0.000 2.440 191 C HA 0.100 4.561 4.460 0.002 0.000 0.278 191 C C 2.825 177.914 174.990 0.164 0.000 1.295 191 C CA 0.313 59.341 59.018 0.017 0.000 1.738 191 C CB -0.927 26.922 27.740 0.182 0.000 1.987 191 C HN 0.468 nan 8.230 nan 0.000 0.492 192 I N 0.149 120.859 120.570 0.233 0.000 2.252 192 I HA -0.176 3.995 4.170 0.002 0.000 0.245 192 I C 2.459 178.705 176.117 0.215 0.000 1.102 192 I CA 1.394 62.813 61.300 0.199 0.000 1.385 192 I CB -0.559 37.483 38.000 0.069 0.000 1.064 192 I HN 0.248 nan 8.210 nan 0.000 0.414 193 F N 2.367 122.334 119.950 0.028 0.000 2.069 193 F HA -0.262 4.266 4.527 0.002 0.000 0.298 193 F C 2.459 178.252 175.800 -0.011 0.000 1.113 193 F CA 1.458 59.471 58.000 0.022 0.000 1.214 193 F CB -0.870 38.124 39.000 -0.009 0.000 0.978 193 F HN 0.027 nan 8.300 nan 0.000 0.474 194 A N -0.155 122.567 122.820 -0.164 0.000 1.933 194 A HA -0.232 4.089 4.320 0.002 0.000 0.218 194 A C 2.282 179.755 177.584 -0.186 0.000 1.175 194 A CA 1.695 53.532 52.037 -0.334 0.000 0.628 194 A CB -1.041 17.755 19.000 -0.340 0.000 0.814 194 A HN 0.592 nan 8.150 nan 0.000 0.444 195 E N -0.587 119.573 120.200 -0.066 0.000 2.077 195 E HA -0.177 4.174 4.350 0.002 0.000 0.193 195 E C 2.032 178.642 176.600 0.016 0.000 0.989 195 E CA 1.300 57.691 56.400 -0.015 0.000 0.800 195 E CB -0.203 29.556 29.700 0.099 0.000 0.746 195 E HN 0.655 nan 8.360 nan 0.000 0.452 196 M N -0.018 119.626 119.600 0.074 0.000 2.159 196 M HA -0.150 4.331 4.480 0.002 0.000 0.263 196 M C 2.276 178.606 176.300 0.051 0.000 1.063 196 M CA 0.992 56.352 55.300 0.101 0.000 1.110 196 M CB 0.029 32.753 32.600 0.207 0.000 1.374 196 M HN 0.099 nan 8.290 nan 0.000 0.411 197 V N 0.069 119.985 119.914 0.004 0.000 2.323 197 V HA -0.201 3.920 4.120 0.002 0.000 0.244 197 V C 2.535 178.587 176.094 -0.070 0.000 1.041 197 V CA 2.305 64.579 62.300 -0.043 0.000 1.025 197 V CB -0.971 30.756 31.823 -0.159 0.000 0.656 197 V HN 0.624 nan 8.190 nan 0.000 0.451 198 T N -3.344 111.148 114.554 -0.104 0.000 3.057 198 T HA 0.060 4.412 4.350 0.002 0.000 0.254 198 T C 1.116 175.767 174.700 -0.082 0.000 1.094 198 T CA 0.258 62.294 62.100 -0.106 0.000 1.088 198 T CB -0.066 68.711 68.868 -0.150 0.000 0.934 198 T HN 0.449 nan 8.240 nan 0.000 0.497 199 R N 0.249 120.712 120.500 -0.061 0.000 3.872 199 R HA -0.090 4.251 4.340 0.002 0.000 0.341 199 R C -0.829 175.440 176.300 -0.052 0.000 1.172 199 R CA 0.452 56.526 56.100 -0.043 0.000 0.901 199 R CB -1.137 29.137 30.300 -0.043 0.000 1.422 199 R HN 0.343 nan 8.270 nan 0.000 0.523 200 R N -0.243 120.207 120.500 -0.083 0.000 2.604 200 R HA 0.502 4.843 4.340 0.002 0.000 0.281 200 R C -0.430 175.774 176.300 -0.160 0.000 1.020 200 R CA -0.279 55.750 56.100 -0.118 0.000 0.899 200 R CB 1.688 31.898 30.300 -0.150 0.000 1.205 200 R HN 0.182 nan 8.270 nan 0.000 0.450 201 A N 2.689 125.392 122.820 -0.194 0.000 2.540 201 A HA 0.023 4.344 4.320 0.002 0.000 0.239 201 A C 1.296 178.635 177.584 -0.409 0.000 1.061 201 A CA -0.182 51.693 52.037 -0.270 0.000 0.758 201 A CB 0.207 18.884 19.000 -0.540 0.000 0.991 201 A HN 0.704 nan 8.150 nan 0.000 0.502 202 L N 2.346 123.298 121.223 -0.451 0.000 2.005 202 L HA 0.106 4.447 4.340 0.002 0.000 0.207 202 L C 0.508 176.853 176.870 -0.875 0.000 1.072 202 L CA 1.886 56.278 54.840 -0.747 0.000 0.744 202 L CB -0.344 41.146 42.059 -0.949 0.000 0.895 202 L HN 0.648 nan 8.230 nan 0.000 0.433 203 F N 1.029 120.786 119.950 -0.322 0.000 2.550 203 F HA 0.355 4.883 4.527 0.002 0.000 0.348 203 F C -2.061 173.409 175.800 -0.550 0.000 1.219 203 F CA -1.677 56.134 58.000 -0.314 0.000 1.203 203 F CB 0.702 39.626 39.000 -0.127 0.000 1.436 203 F HN 0.024 nan 8.300 nan 0.000 0.541 204 P HA 0.143 nan 4.420 nan 0.000 0.231 204 P C 0.362 177.331 177.300 -0.552 0.000 1.811 204 P CA 0.257 62.474 63.100 -1.473 0.000 1.051 204 P CB 0.559 31.373 31.700 -1.478 0.000 1.951 205 G N 2.193 110.900 108.800 -0.156 0.000 2.476 205 G HA2 0.233 4.195 3.960 0.002 0.000 0.269 205 G HA3 0.233 4.195 3.960 0.002 0.000 0.269 205 G C 0.382 175.413 174.900 0.218 0.000 1.195 205 G CA -0.527 44.600 45.100 0.045 0.000 0.843 205 G HN 0.280 nan 8.290 nan 0.000 0.545 206 D N -1.783 118.687 120.400 0.118 0.000 2.379 206 D HA 0.157 4.798 4.640 0.002 0.000 0.208 206 D C 0.960 177.295 176.300 0.057 0.000 1.065 206 D CA 0.381 54.454 54.000 0.123 0.000 0.848 206 D CB 0.484 41.336 40.800 0.086 0.000 0.949 206 D HN 0.461 nan 8.370 nan 0.000 0.509 207 S N -1.455 114.258 115.700 0.020 0.000 2.596 207 S HA 0.306 4.777 4.470 0.002 0.000 0.270 207 S C 0.436 175.002 174.600 -0.056 0.000 1.155 207 S CA -0.921 57.267 58.200 -0.020 0.000 0.827 207 S CB 1.744 64.920 63.200 -0.040 0.000 1.130 207 S HN -0.107 nan 8.310 nan 0.000 0.467 208 E N -0.113 120.046 120.200 -0.069 0.000 2.085 208 E HA -0.151 4.201 4.350 0.002 0.000 0.194 208 E C 1.497 177.978 176.600 -0.199 0.000 0.994 208 E CA 1.469 57.810 56.400 -0.098 0.000 0.801 208 E CB -0.256 29.402 29.700 -0.070 0.000 0.743 208 E HN 0.568 nan 8.360 nan 0.000 0.453 209 I N 1.399 121.816 120.570 -0.255 0.000 2.353 209 I HA -0.191 3.980 4.170 0.002 0.000 0.248 209 I C 1.858 177.617 176.117 -0.596 0.000 1.119 209 I CA 1.367 62.367 61.300 -0.500 0.000 1.417 209 I CB -0.100 37.618 38.000 -0.470 0.000 1.078 209 I HN -0.030 nan 8.210 nan 0.000 0.421 210 D N -0.621 119.592 120.400 -0.310 0.000 2.144 210 D HA -0.264 4.378 4.640 0.002 0.000 0.200 210 D C 2.137 178.336 176.300 -0.168 0.000 0.978 210 D CA 1.158 55.047 54.000 -0.185 0.000 0.833 210 D CB -0.028 40.727 40.800 -0.076 0.000 0.961 210 D HN 0.306 nan 8.370 nan 0.000 0.470 211 Q N -0.222 119.483 119.800 -0.158 0.000 2.050 211 Q HA -0.094 4.247 4.340 0.002 0.000 0.202 211 Q C 2.043 177.892 176.000 -0.253 0.000 0.980 211 Q CA 1.180 56.907 55.803 -0.127 0.000 0.840 211 Q CB -0.699 28.004 28.738 -0.058 0.000 0.898 211 Q HN 0.378 nan 8.270 nan 0.000 0.424 212 L N -0.394 120.605 121.223 -0.373 0.000 2.012 212 L HA -0.086 4.255 4.340 0.002 0.000 0.210 212 L C 2.104 178.553 176.870 -0.702 0.000 1.073 212 L CA 1.770 56.239 54.840 -0.617 0.000 0.748 212 L CB -0.593 41.035 42.059 -0.717 0.000 0.891 212 L HN 0.395 nan 8.230 nan 0.000 0.431 213 F N -1.049 118.533 119.950 -0.613 0.000 2.293 213 F HA -0.189 4.339 4.527 0.001 0.000 0.300 213 F C 2.516 177.998 175.800 -0.530 0.000 1.086 213 F CA 0.252 57.946 58.000 -0.511 0.000 1.375 213 F CB -0.133 38.721 39.000 -0.243 0.000 1.045 213 F HN 0.079 nan 8.300 nan 0.000 0.516 214 R N 0.510 120.891 120.500 -0.198 0.000 2.092 214 R HA -0.110 4.231 4.340 0.002 0.000 0.231 214 R C 2.107 178.281 176.300 -0.210 0.000 1.119 214 R CA 1.148 57.146 56.100 -0.169 0.000 0.970 214 R CB -0.284 29.983 30.300 -0.054 0.000 0.864 214 R HN 0.308 nan 8.270 nan 0.000 0.440 215 I N -0.028 120.285 120.570 -0.428 0.000 2.179 215 I HA -0.282 3.890 4.170 0.002 0.000 0.242 215 I C 1.987 178.136 176.117 0.052 0.000 1.088 215 I CA 1.539 62.469 61.300 -0.616 0.000 1.357 215 I CB -0.323 37.401 38.000 -0.460 0.000 1.051 215 I HN 0.145 nan 8.210 nan 0.000 0.409 216 F N 0.710 120.639 119.950 -0.035 0.000 2.126 216 F HA -0.218 4.311 4.527 0.002 0.000 0.299 216 F C 2.783 178.560 175.800 -0.038 0.000 1.096 216 F CA 0.674 58.743 58.000 0.114 0.000 1.255 216 F CB -0.366 38.776 39.000 0.237 0.000 0.997 216 F HN -0.013 nan 8.300 nan 0.000 0.479 217 R N -0.267 120.077 120.500 -0.261 0.000 2.152 217 R HA -0.094 4.247 4.340 0.002 0.000 0.232 217 R C 1.915 178.144 176.300 -0.118 0.000 1.117 217 R CA 1.629 57.432 56.100 -0.494 0.000 0.981 217 R CB -0.407 29.427 30.300 -0.778 0.000 0.870 217 R HN 0.237 nan 8.270 nan 0.000 0.451 218 T N 0.475 115.038 114.554 0.015 0.000 2.925 218 T HA 0.108 4.459 4.350 0.002 0.000 0.245 218 T C 1.632 176.389 174.700 0.095 0.000 1.025 218 T CA 0.536 62.677 62.100 0.068 0.000 1.149 218 T CB 0.163 69.174 68.868 0.238 0.000 0.866 218 T HN 0.090 nan 8.240 nan 0.000 0.437 219 L N 0.691 122.025 121.223 0.185 0.000 2.567 219 L HA 0.377 4.718 4.340 0.002 0.000 0.225 219 L C 1.143 178.228 176.870 0.358 0.000 1.119 219 L CA -0.196 54.782 54.840 0.230 0.000 0.871 219 L CB -0.564 41.584 42.059 0.148 0.000 1.036 219 L HN 0.451 nan 8.230 nan 0.000 0.459 220 G N 0.240 109.240 108.800 0.333 0.000 2.719 220 G HA2 -0.188 3.774 3.960 0.002 0.000 0.686 220 G HA3 -0.188 3.774 3.960 0.002 0.000 0.686 220 G C -0.279 174.751 174.900 0.218 0.000 1.201 220 G CA -0.882 44.394 45.100 0.295 0.000 0.768 220 G HN -0.064 nan 8.290 nan 0.000 0.629 221 T N 4.954 119.552 114.554 0.074 0.000 2.817 221 T HA 0.465 4.816 4.350 0.002 0.000 0.295 221 T C -1.122 173.355 174.700 -0.371 0.000 0.958 221 T CA 0.283 62.181 62.100 -0.338 0.000 1.157 221 T CB 1.067 69.822 68.868 -0.189 0.000 0.898 221 T HN 0.657 nan 8.240 nan 0.000 0.536 222 P HA 0.306 nan 4.420 nan 0.000 0.272 222 P C -0.965 176.182 177.300 -0.254 0.000 1.223 222 P CA -0.384 62.411 63.100 -0.509 0.000 0.784 222 P CB 0.852 32.073 31.700 -0.799 0.000 0.923 223 D N -0.868 119.451 120.400 -0.134 0.000 2.744 223 D HA 0.179 4.820 4.640 0.002 0.000 0.304 223 D C 0.737 176.983 176.300 -0.089 0.000 1.179 223 D CA -0.614 53.315 54.000 -0.119 0.000 1.024 223 D CB 0.090 40.855 40.800 -0.059 0.000 1.453 223 D HN 0.098 nan 8.370 nan 0.000 0.529 224 E N -0.458 119.682 120.200 -0.101 0.000 2.333 224 E HA -0.045 4.306 4.350 0.002 0.000 0.198 224 E C 1.881 178.482 176.600 0.003 0.000 1.007 224 E CA 0.474 56.832 56.400 -0.070 0.000 0.845 224 E CB -0.061 29.590 29.700 -0.081 0.000 0.766 224 E HN 0.357 nan 8.360 nan 0.000 0.507 225 V N 0.929 120.852 119.914 0.015 0.000 2.283 225 V HA -0.180 3.942 4.120 0.002 0.000 0.243 225 V C 2.544 178.682 176.094 0.074 0.000 1.039 225 V CA 1.702 64.025 62.300 0.038 0.000 1.016 225 V CB -0.514 31.329 31.823 0.033 0.000 0.650 225 V HN 0.219 nan 8.190 nan 0.000 0.449 226 V N -4.543 115.433 119.914 0.104 0.000 2.951 226 V HA 0.048 4.169 4.120 0.002 0.000 0.255 226 V C 0.753 176.991 176.094 0.241 0.000 1.088 226 V CA 0.484 62.877 62.300 0.156 0.000 1.109 226 V CB -0.105 31.839 31.823 0.202 0.000 0.724 226 V HN 0.595 nan 8.190 nan 0.000 0.471 227 W N 2.261 123.556 121.300 -0.008 0.000 2.451 227 W HA 0.599 5.260 4.660 0.002 0.000 0.285 227 W C -3.418 173.076 176.519 -0.042 0.000 1.024 227 W CA -3.353 53.990 57.345 -0.004 0.000 1.421 227 W CB 0.919 30.369 29.460 -0.017 0.000 1.319 227 W HN 0.081 nan 8.180 nan 0.000 0.366 228 P HA 0.252 nan 4.420 nan 0.000 0.263 228 P C 0.853 178.167 177.300 0.022 0.000 1.195 228 P CA 2.336 65.492 63.100 0.094 0.000 0.762 228 P CB 0.810 32.568 31.700 0.096 0.000 0.799 229 G N 2.016 110.736 108.800 -0.133 0.000 2.213 229 G HA2 -0.307 3.654 3.960 0.002 0.000 0.236 229 G HA3 -0.307 3.654 3.960 0.002 0.000 0.236 229 G C 1.034 175.671 174.900 -0.438 0.000 0.991 229 G CA 0.138 45.117 45.100 -0.200 0.000 0.629 229 G HN 0.495 nan 8.290 nan 0.000 0.517 230 V N 2.019 121.487 119.914 -0.744 0.000 2.332 230 V HA -0.143 3.978 4.120 0.002 0.000 0.248 230 V C 3.022 178.564 176.094 -0.920 0.000 1.055 230 V CA 3.998 65.635 62.300 -1.106 0.000 1.038 230 V CB -0.579 30.509 31.823 -1.225 0.000 0.651 230 V HN 1.156 nan 8.190 nan 0.000 0.450 231 T N -3.344 110.696 114.554 -0.857 0.000 3.163 231 T HA -0.023 4.328 4.350 0.002 0.000 0.260 231 T C 1.427 175.906 174.700 -0.368 0.000 1.156 231 T CA 1.261 62.792 62.100 -0.947 0.000 1.072 231 T CB -0.170 68.375 68.868 -0.538 0.000 0.937 231 T HN 0.448 nan 8.240 nan 0.000 0.528 232 S N 0.727 116.252 115.700 -0.292 0.000 2.568 232 S HA 0.408 4.879 4.470 0.002 0.000 0.232 232 S C 0.429 174.976 174.600 -0.089 0.000 0.975 232 S CA -0.528 57.593 58.200 -0.133 0.000 0.949 232 S CB -0.100 63.033 63.200 -0.112 0.000 0.829 232 S HN 0.385 nan 8.310 nan 0.000 0.479 233 M N 2.048 121.579 119.600 -0.116 0.000 2.243 233 M HA 0.203 4.684 4.480 0.002 0.000 0.341 233 M C -1.643 174.686 176.300 0.048 0.000 1.130 233 M CA -2.124 53.154 55.300 -0.036 0.000 1.162 233 M CB -0.341 32.224 32.600 -0.059 0.000 1.497 233 M HN -0.147 nan 8.290 nan 0.000 0.456 234 P HA -0.172 nan 4.420 nan 0.000 0.216 234 P C 0.211 177.548 177.300 0.060 0.000 1.154 234 P CA 1.520 64.650 63.100 0.050 0.000 0.865 234 P CB 0.237 31.965 31.700 0.046 0.000 0.789 235 D N -3.303 117.155 120.400 0.097 0.000 2.388 235 D HA 0.038 4.679 4.640 0.002 0.000 0.221 235 D C 0.078 176.466 176.300 0.147 0.000 1.133 235 D CA -0.235 53.827 54.000 0.103 0.000 0.831 235 D CB -0.390 40.480 40.800 0.117 0.000 0.962 235 D HN 0.217 nan 8.370 nan 0.000 0.502 236 Y N 2.166 122.482 120.300 0.027 0.000 2.359 236 Y HA 0.172 4.724 4.550 0.002 0.000 0.330 236 Y C -0.038 175.663 175.900 -0.330 0.000 1.143 236 Y CA -0.082 58.011 58.100 -0.011 0.000 1.318 236 Y CB 0.554 39.000 38.460 -0.024 0.000 1.234 236 Y HN -0.374 nan 8.280 nan 0.000 0.522 237 K N 7.607 126.942 120.400 -1.774 0.000 2.345 237 K HA 0.284 4.605 4.320 0.002 0.000 0.255 237 K C -2.355 173.433 176.600 -1.353 0.000 0.934 237 K CA -2.059 53.433 56.287 -1.325 0.000 0.801 237 K CB 1.642 33.445 32.500 -1.161 0.000 1.137 237 K HN 0.390 nan 8.250 nan 0.000 0.424 238 P HA -0.129 nan 4.420 nan 0.000 0.225 238 P C 0.801 177.944 177.300 -0.262 0.000 1.148 238 P CA 1.052 63.983 63.100 -0.283 0.000 0.779 238 P CB 0.298 31.935 31.700 -0.106 0.000 0.780 239 S N -2.599 112.904 115.700 -0.329 0.000 2.603 239 S HA 0.050 4.522 4.470 0.002 0.000 0.220 239 S C 0.540 175.098 174.600 -0.070 0.000 0.967 239 S CA -0.282 57.813 58.200 -0.176 0.000 0.920 239 S CB -1.031 62.090 63.200 -0.133 0.000 0.773 239 S HN -0.143 nan 8.310 nan 0.000 0.529 240 F N 3.553 123.419 119.950 -0.140 0.000 2.602 240 F HA 0.362 4.890 4.527 0.002 0.000 0.367 240 F C -1.932 173.712 175.800 -0.259 0.000 1.126 240 F CA -2.520 55.433 58.000 -0.078 0.000 1.321 240 F CB -0.626 38.404 39.000 0.050 0.000 1.094 240 F HN 0.051 nan 8.300 nan 0.000 0.594 241 P HA 0.082 nan 4.420 nan 0.000 0.270 241 P C -0.966 175.932 177.300 -0.671 0.000 1.223 241 P CA -0.275 62.382 63.100 -0.739 0.000 0.785 241 P CB 0.553 31.342 31.700 -1.518 0.000 0.923 242 K N 1.661 121.720 120.400 -0.568 0.000 2.347 242 K HA 0.285 4.606 4.320 0.002 0.000 0.262 242 K C -0.952 175.469 176.600 -0.297 0.000 1.052 242 K CA -0.039 56.060 56.287 -0.314 0.000 0.946 242 K CB 0.122 32.519 32.500 -0.171 0.000 1.220 242 K HN 0.418 nan 8.250 nan 0.000 0.450 243 W N 1.715 122.994 121.300 -0.034 0.000 2.512 243 W HA 0.587 5.248 4.660 0.001 0.000 0.335 243 W C 0.377 176.905 176.519 0.014 0.000 1.088 243 W CA -1.277 56.065 57.345 -0.005 0.000 1.236 243 W CB 1.405 30.877 29.460 0.020 0.000 1.307 243 W HN 0.436 nan 8.180 nan 0.000 0.567 244 A N 2.888 125.866 122.820 0.262 0.000 2.279 244 A HA 0.543 4.864 4.320 0.002 0.000 0.303 244 A C 0.084 177.772 177.584 0.174 0.000 1.108 244 A CA -0.693 51.446 52.037 0.170 0.000 0.830 244 A CB 0.634 19.707 19.000 0.121 0.000 1.106 244 A HN 0.672 nan 8.150 nan 0.000 0.493 245 R N 0.750 121.342 120.500 0.153 0.000 2.490 245 R HA 0.237 4.578 4.340 0.002 0.000 0.280 245 R C -0.291 176.069 176.300 0.100 0.000 1.077 245 R CA 0.009 56.199 56.100 0.150 0.000 1.065 245 R CB 0.366 30.770 30.300 0.174 0.000 1.003 245 R HN 0.863 nan 8.270 nan 0.000 0.470 246 Q N 1.673 121.508 119.800 0.059 0.000 2.180 246 Q HA 0.161 4.502 4.340 0.002 0.000 0.241 246 Q C -0.968 175.039 176.000 0.011 0.000 0.970 246 Q CA -0.822 54.989 55.803 0.014 0.000 0.919 246 Q CB 1.134 29.847 28.738 -0.042 0.000 1.222 246 Q HN 0.572 nan 8.270 nan 0.000 0.482 247 D N 0.479 120.884 120.400 0.007 0.000 2.350 247 D HA 0.045 4.686 4.640 0.002 0.000 0.249 247 D C -0.112 176.191 176.300 0.006 0.000 1.119 247 D CA 0.105 54.130 54.000 0.043 0.000 0.886 247 D CB 0.450 41.270 40.800 0.033 0.000 1.195 247 D HN 0.389 nan 8.370 nan 0.000 0.437 248 F N 1.079 121.003 119.950 -0.043 0.000 2.365 248 F HA -0.179 4.350 4.527 0.003 0.000 0.300 248 F C 2.488 178.233 175.800 -0.092 0.000 1.090 248 F CA 0.973 58.925 58.000 -0.081 0.000 1.408 248 F CB 0.007 38.950 39.000 -0.095 0.000 1.060 248 F HN 0.349 nan 8.300 nan 0.000 0.534 249 S N -0.546 115.209 115.700 0.091 0.000 2.419 249 S HA -0.235 4.236 4.470 0.002 0.000 0.233 249 S C 2.037 176.620 174.600 -0.029 0.000 1.016 249 S CA 1.145 59.360 58.200 0.025 0.000 0.974 249 S CB -0.446 62.766 63.200 0.020 0.000 0.786 249 S HN 0.454 nan 8.310 nan 0.000 0.492 250 K N 0.953 121.320 120.400 -0.055 0.000 2.137 250 K HA 0.086 4.407 4.320 0.002 0.000 0.202 250 K C 1.922 178.434 176.600 -0.146 0.000 1.052 250 K CA 0.972 57.207 56.287 -0.087 0.000 0.961 250 K CB -0.152 32.301 32.500 -0.078 0.000 0.741 250 K HN 0.337 nan 8.250 nan 0.000 0.452 251 V N 1.353 121.133 119.914 -0.224 0.000 2.358 251 V HA -0.143 3.979 4.120 0.002 0.000 0.246 251 V C 1.347 177.275 176.094 -0.277 0.000 1.047 251 V CA 1.516 63.618 62.300 -0.330 0.000 1.035 251 V CB 0.128 31.584 31.823 -0.612 0.000 0.658 251 V HN 0.328 nan 8.190 nan 0.000 0.452 252 V N -3.741 116.052 119.914 -0.202 0.000 2.405 252 V HA 0.434 4.555 4.120 0.002 0.000 0.253 252 V C -1.853 174.175 176.094 -0.111 0.000 0.963 252 V CA -1.517 60.680 62.300 -0.172 0.000 1.003 252 V CB 0.502 32.209 31.823 -0.192 0.000 1.251 252 V HN 0.193 nan 8.190 nan 0.000 0.520 253 P HA -0.121 nan 4.420 nan 0.000 0.217 253 P C -0.874 176.394 177.300 -0.054 0.000 1.162 253 P CA 2.475 65.535 63.100 -0.066 0.000 0.901 253 P CB -0.880 30.781 31.700 -0.066 0.000 0.793 254 P HA -0.029 nan 4.420 nan 0.000 0.230 254 P C 0.365 177.646 177.300 -0.031 0.000 1.158 254 P CA 0.581 63.656 63.100 -0.041 0.000 0.769 254 P CB -0.058 31.617 31.700 -0.041 0.000 0.807 255 L N 2.298 123.485 121.223 -0.060 0.000 2.380 255 L HA 0.152 4.493 4.340 0.002 0.000 0.273 255 L C 0.376 177.231 176.870 -0.025 0.000 1.138 255 L CA -0.478 54.328 54.840 -0.056 0.000 0.832 255 L CB 0.166 42.122 42.059 -0.171 0.000 1.124 255 L HN -0.094 nan 8.230 nan 0.000 0.454 256 D N 1.759 122.176 120.400 0.028 0.000 2.369 256 D HA -0.011 4.630 4.640 0.002 0.000 0.241 256 D C 0.766 177.066 176.300 0.001 0.000 1.271 256 D CA -0.167 53.855 54.000 0.035 0.000 0.942 256 D CB 0.467 41.319 40.800 0.087 0.000 1.129 256 D HN 0.570 nan 8.370 nan 0.000 0.476 257 E N -0.689 119.517 120.200 0.010 0.000 2.153 257 E HA -0.172 4.179 4.350 0.002 0.000 0.194 257 E C 1.106 177.703 176.600 -0.006 0.000 0.988 257 E CA 1.239 57.633 56.400 -0.010 0.000 0.811 257 E CB -0.242 29.460 29.700 0.003 0.000 0.746 257 E HN 0.453 nan 8.360 nan 0.000 0.466 258 D N -0.973 119.463 120.400 0.061 0.000 2.144 258 D HA -0.072 4.570 4.640 0.002 0.000 0.200 258 D C 1.790 178.050 176.300 -0.067 0.000 0.978 258 D CA 1.353 55.443 54.000 0.150 0.000 0.833 258 D CB -0.511 40.462 40.800 0.287 0.000 0.961 258 D HN 0.357 nan 8.370 nan 0.000 0.470 259 G N 0.784 109.428 108.800 -0.260 0.000 2.421 259 G HA2 -0.261 3.700 3.960 0.002 0.000 0.216 259 G HA3 -0.261 3.700 3.960 0.002 0.000 0.216 259 G C 1.741 176.368 174.900 -0.455 0.000 1.171 259 G CA 0.330 44.971 45.100 -0.765 0.000 0.775 259 G HN 0.228 nan 8.290 nan 0.000 0.543 260 R N 0.715 121.036 120.500 -0.298 0.000 2.096 260 R HA -0.056 4.285 4.340 0.002 0.000 0.235 260 R C 3.073 179.113 176.300 -0.433 0.000 1.127 260 R CA 1.540 57.444 56.100 -0.326 0.000 0.968 260 R CB -0.297 29.886 30.300 -0.195 0.000 0.861 260 R HN 0.530 nan 8.270 nan 0.000 0.440 261 S N 1.034 116.571 115.700 -0.273 0.000 2.383 261 S HA -0.117 4.354 4.470 0.002 0.000 0.227 261 S C 1.998 176.444 174.600 -0.257 0.000 1.026 261 S CA 0.847 58.924 58.200 -0.205 0.000 0.981 261 S CB -0.246 62.958 63.200 0.008 0.000 0.818 261 S HN 0.240 nan 8.310 nan 0.000 0.472 262 L N 1.062 122.032 121.223 -0.421 0.000 2.027 262 L HA 0.160 4.501 4.340 0.002 0.000 0.206 262 L C 2.295 178.969 176.870 -0.325 0.000 1.074 262 L CA 1.624 56.117 54.840 -0.579 0.000 0.745 262 L CB -1.025 40.475 42.059 -0.932 0.000 0.898 262 L HN 0.404 nan 8.230 nan 0.000 0.433 263 L N -0.254 120.799 121.223 -0.283 0.000 2.012 263 L HA -0.206 4.135 4.340 0.002 0.000 0.210 263 L C 2.784 179.432 176.870 -0.369 0.000 1.073 263 L CA 2.292 57.010 54.840 -0.203 0.000 0.748 263 L CB -1.052 40.872 42.059 -0.225 0.000 0.891 263 L HN 0.628 nan 8.230 nan 0.000 0.431 264 S N -1.465 113.812 115.700 -0.705 0.000 2.400 264 S HA -0.273 4.198 4.470 0.002 0.000 0.232 264 S C 1.856 176.053 174.600 -0.671 0.000 1.025 264 S CA 1.390 59.120 58.200 -0.783 0.000 0.993 264 S CB -0.746 61.900 63.200 -0.923 0.000 0.808 264 S HN 0.707 nan 8.310 nan 0.000 0.478 265 Q N 0.095 119.605 119.800 -0.482 0.000 2.297 265 Q HA 0.189 4.530 4.340 0.002 0.000 0.204 265 Q C 2.051 177.942 176.000 -0.180 0.000 0.962 265 Q CA 1.028 56.618 55.803 -0.355 0.000 0.879 265 Q CB -0.271 28.429 28.738 -0.065 0.000 0.947 265 Q HN 0.656 nan 8.270 nan 0.000 0.462 266 M N -0.313 119.186 119.600 -0.168 0.000 2.447 266 M HA 0.008 4.489 4.480 0.002 0.000 0.264 266 M C 1.010 177.255 176.300 -0.091 0.000 1.095 266 M CA 0.848 56.110 55.300 -0.064 0.000 1.125 266 M CB 0.482 33.053 32.600 -0.047 0.000 1.389 266 M HN 0.105 nan 8.290 nan 0.000 0.459 267 L N -0.559 120.538 121.223 -0.210 0.000 2.928 267 L HA 0.197 4.538 4.340 0.002 0.000 0.246 267 L C -0.047 176.809 176.870 -0.023 0.000 1.239 267 L CA -0.465 54.215 54.840 -0.268 0.000 1.035 267 L CB -0.404 41.439 42.059 -0.360 0.000 1.360 267 L HN 0.142 nan 8.230 nan 0.000 0.529 268 H N -0.799 118.312 119.070 0.067 0.000 2.815 268 H HA 0.022 4.579 4.556 0.002 0.000 0.350 268 H C 0.625 175.983 175.328 0.051 0.000 1.080 268 H CA 0.399 56.478 56.048 0.051 0.000 1.433 268 H CB 0.834 30.617 29.762 0.035 0.000 1.432 268 H HN 0.107 nan 8.280 nan 0.000 0.592 269 Y N 0.467 120.862 120.300 0.159 0.000 2.114 269 Y HA -0.204 4.347 4.550 0.002 0.000 0.284 269 Y C 1.426 176.778 175.900 -0.912 0.000 1.143 269 Y CA 1.072 59.033 58.100 -0.232 0.000 1.135 269 Y CB 0.266 38.703 38.460 -0.038 0.000 0.980 269 Y HN 0.544 nan 8.280 nan 0.000 0.499 270 D N 0.404 120.470 120.400 -0.557 0.000 2.363 270 D HA 0.006 4.647 4.640 0.002 0.000 0.263 270 D C -1.958 174.151 176.300 -0.318 0.000 1.258 270 D CA -1.732 51.839 54.000 -0.714 0.000 0.907 270 D CB 1.183 41.829 40.800 -0.257 0.000 1.107 270 D HN 0.048 nan 8.370 nan 0.000 0.495 271 P HA -0.116 nan 4.420 nan 0.000 0.217 271 P C 0.855 178.160 177.300 0.008 0.000 1.148 271 P CA 0.869 63.935 63.100 -0.056 0.000 0.828 271 P CB 0.281 31.992 31.700 0.019 0.000 0.783 272 N N -0.856 117.847 118.700 0.004 0.000 2.457 272 N HA -0.048 4.694 4.740 0.002 0.000 0.180 272 N C 1.286 176.808 175.510 0.020 0.000 1.050 272 N CA 0.876 53.942 53.050 0.028 0.000 0.906 272 N CB -0.022 38.490 38.487 0.041 0.000 0.968 272 N HN 0.323 nan 8.380 nan 0.000 0.445 273 K N 0.476 120.874 120.400 -0.003 0.000 2.352 273 K HA 0.111 4.432 4.320 0.002 0.000 0.194 273 K C 0.729 177.382 176.600 0.089 0.000 1.038 273 K CA -0.243 56.035 56.287 -0.014 0.000 1.023 273 K CB 0.628 33.038 32.500 -0.149 0.000 0.840 273 K HN 0.008 nan 8.250 nan 0.000 0.519 274 R N 2.158 122.731 120.500 0.122 0.000 2.522 274 R HA 0.074 4.416 4.340 0.002 0.000 0.284 274 R C 0.013 176.401 176.300 0.147 0.000 1.032 274 R CA -0.020 56.190 56.100 0.183 0.000 1.049 274 R CB 0.236 30.631 30.300 0.159 0.000 0.956 274 R HN 0.092 nan 8.270 nan 0.000 0.422 275 I N 3.161 123.821 120.570 0.149 0.000 2.813 275 I HA -0.091 4.080 4.170 0.002 0.000 0.287 275 I C 0.331 176.519 176.117 0.118 0.000 1.196 275 I CA 0.559 61.934 61.300 0.125 0.000 1.421 275 I CB 0.744 38.812 38.000 0.113 0.000 1.365 275 I HN 0.792 nan 8.210 nan 0.000 0.591 276 S N 5.641 121.408 115.700 0.113 0.000 2.652 276 S HA 0.470 4.942 4.470 0.002 0.000 0.270 276 S C 0.934 175.605 174.600 0.117 0.000 1.243 276 S CA -0.226 58.046 58.200 0.120 0.000 0.999 276 S CB 1.716 64.978 63.200 0.103 0.000 0.973 276 S HN 0.794 nan 8.310 nan 0.000 0.544 277 A N 1.481 124.379 122.820 0.129 0.000 1.933 277 A HA -0.056 4.265 4.320 0.002 0.000 0.218 277 A C 2.124 179.725 177.584 0.028 0.000 1.175 277 A CA 1.845 53.917 52.037 0.058 0.000 0.628 277 A CB -0.975 18.028 19.000 0.006 0.000 0.814 277 A HN 0.842 nan 8.150 nan 0.000 0.444 278 K N 0.029 120.458 120.400 0.048 0.000 2.026 278 K HA -0.020 4.301 4.320 0.002 0.000 0.208 278 K C 2.044 178.683 176.600 0.065 0.000 1.048 278 K CA 1.632 57.941 56.287 0.038 0.000 0.929 278 K CB -0.522 32.008 32.500 0.050 0.000 0.713 278 K HN 0.360 nan 8.250 nan 0.000 0.439 279 A N 0.113 122.987 122.820 0.089 0.000 1.969 279 A HA 0.010 4.332 4.320 0.002 0.000 0.218 279 A C 2.255 179.939 177.584 0.168 0.000 1.169 279 A CA 1.721 53.828 52.037 0.116 0.000 0.635 279 A CB -0.784 18.282 19.000 0.111 0.000 0.810 279 A HN 0.375 nan 8.150 nan 0.000 0.445 280 A N -0.192 122.726 122.820 0.164 0.000 1.969 280 A HA 0.013 4.334 4.320 0.002 0.000 0.218 280 A C 2.028 179.817 177.584 0.340 0.000 1.169 280 A CA 1.263 53.447 52.037 0.245 0.000 0.635 280 A CB -0.537 18.567 19.000 0.174 0.000 0.810 280 A HN 0.470 nan 8.150 nan 0.000 0.445 281 L N -1.133 120.181 121.223 0.151 0.000 2.265 281 L HA -0.134 4.207 4.340 0.002 0.000 0.215 281 L C 2.489 179.544 176.870 0.309 0.000 1.117 281 L CA 0.864 55.758 54.840 0.089 0.000 0.782 281 L CB -0.234 41.779 42.059 -0.077 0.000 0.914 281 L HN 0.435 nan 8.230 nan 0.000 0.441 282 A N -2.135 120.854 122.820 0.281 0.000 2.345 282 A HA 0.018 4.340 4.320 0.002 0.000 0.225 282 A C 0.520 178.271 177.584 0.278 0.000 1.243 282 A CA -0.272 51.914 52.037 0.248 0.000 0.875 282 A CB -0.639 18.452 19.000 0.152 0.000 0.929 282 A HN 0.376 nan 8.150 nan 0.000 0.502 283 H N 0.310 119.567 119.070 0.312 0.000 2.790 283 H HA 0.234 4.791 4.556 0.002 0.000 0.358 283 H C -1.712 173.729 175.328 0.189 0.000 1.103 283 H CA -0.869 55.316 56.048 0.229 0.000 1.426 283 H CB 0.996 30.893 29.762 0.226 0.000 1.424 283 H HN -0.014 nan 8.280 nan 0.000 0.599 284 P HA -0.181 nan 4.420 nan 0.000 0.218 284 P C 1.102 178.477 177.300 0.124 0.000 1.146 284 P CA 1.159 64.239 63.100 -0.033 0.000 0.813 284 P CB -0.083 31.521 31.700 -0.160 0.000 0.778 285 F N -0.936 119.097 119.950 0.139 0.000 2.202 285 F HA -0.186 4.343 4.527 0.002 0.000 0.301 285 F C 1.235 176.805 175.800 -0.383 0.000 1.082 285 F CA 1.162 59.050 58.000 -0.187 0.000 1.313 285 F CB -0.200 38.520 39.000 -0.466 0.000 1.024 285 F HN -0.180 nan 8.300 nan 0.000 0.495 286 F N 0.066 120.042 119.950 0.044 0.000 2.732 286 F HA 0.089 4.617 4.527 0.002 0.000 0.303 286 F C 1.959 177.621 175.800 -0.230 0.000 1.110 286 F CA -0.008 57.874 58.000 -0.196 0.000 1.355 286 F CB -0.952 38.000 39.000 -0.079 0.000 1.081 286 F HN -0.013 nan 8.300 nan 0.000 0.565 287 Q N 1.537 121.316 119.800 -0.036 0.000 2.077 287 Q HA -0.224 4.117 4.340 0.002 0.000 0.206 287 Q C 1.299 177.238 176.000 -0.102 0.000 0.989 287 Q CA 2.227 58.001 55.803 -0.049 0.000 0.853 287 Q CB -0.233 28.481 28.738 -0.041 0.000 0.907 287 Q HN 0.426 nan 8.270 nan 0.000 0.418 288 D N -0.968 119.344 120.400 -0.148 0.000 2.491 288 D HA 0.042 4.683 4.640 0.002 0.000 0.228 288 D C -0.182 176.005 176.300 -0.189 0.000 1.183 288 D CA -0.286 53.624 54.000 -0.149 0.000 0.827 288 D CB -0.405 40.315 40.800 -0.133 0.000 0.989 288 D HN 0.111 nan 8.370 nan 0.000 0.494 289 V N 1.402 121.172 119.914 -0.240 0.000 2.673 289 V HA 0.318 4.439 4.120 0.002 0.000 0.303 289 V C 0.461 176.420 176.094 -0.224 0.000 1.046 289 V CA 0.751 62.885 62.300 -0.276 0.000 1.126 289 V CB 0.742 32.283 31.823 -0.470 0.000 0.934 289 V HN 0.611 nan 8.190 nan 0.000 0.487 290 T N 3.277 117.732 114.554 -0.165 0.000 2.693 290 T HA 0.511 4.862 4.350 0.002 0.000 0.278 290 T C -0.524 174.125 174.700 -0.084 0.000 0.994 290 T CA -0.862 61.170 62.100 -0.112 0.000 1.033 290 T CB 1.630 70.444 68.868 -0.089 0.000 1.342 290 T HN 0.614 nan 8.240 nan 0.000 0.538 291 K N 2.190 122.556 120.400 -0.056 0.000 2.753 291 K HA 0.360 4.681 4.320 0.002 0.000 0.185 291 K C -2.463 174.113 176.600 -0.040 0.000 1.071 291 K CA -1.637 54.628 56.287 -0.037 0.000 0.999 291 K CB 0.632 33.127 32.500 -0.009 0.000 1.244 291 K HN 0.534 nan 8.250 nan 0.000 0.594 292 P HA 0.078 nan 4.420 nan 0.000 0.274 292 P C -0.328 176.951 177.300 -0.036 0.000 1.246 292 P CA -0.558 62.514 63.100 -0.046 0.000 0.795 292 P CB 1.104 32.771 31.700 -0.056 0.000 1.006 293 V N -1.608 118.302 119.914 -0.008 0.000 2.427 293 V HA 0.544 4.665 4.120 0.002 0.000 0.286 293 V C -2.107 174.008 176.094 0.034 0.000 1.034 293 V CA -1.992 60.314 62.300 0.011 0.000 0.893 293 V CB 0.687 32.526 31.823 0.026 0.000 0.982 293 V HN 0.517 nan 8.190 nan 0.000 0.452 294 P HA 0.294 nan 4.420 nan 0.000 0.281 294 P C -1.168 176.209 177.300 0.128 0.000 1.249 294 P CA -0.162 62.987 63.100 0.082 0.000 0.810 294 P CB 0.823 32.477 31.700 -0.077 0.000 1.008 295 H N 1.953 121.112 119.070 0.149 0.000 2.761 295 H HA 0.408 4.965 4.556 0.002 0.000 0.284 295 H C -0.676 174.757 175.328 0.176 0.000 1.105 295 H CA -0.206 55.920 56.048 0.130 0.000 1.352 295 H CB -0.527 29.309 29.762 0.124 0.000 1.423 295 H HN 0.208 nan 8.280 nan 0.000 0.464 296 L N 5.908 126.968 121.223 -0.272 0.000 2.317 296 L HA 0.513 4.854 4.340 0.002 0.000 0.281 296 L C 0.141 176.850 176.870 -0.267 0.000 1.024 296 L CA -0.822 53.910 54.840 -0.181 0.000 0.810 296 L CB 1.617 43.606 42.059 -0.117 0.000 1.240 296 L HN 0.594 nan 8.230 nan 0.000 0.427 297 R N 4.102 124.532 120.500 -0.116 0.000 2.247 297 R HA 0.537 4.878 4.340 0.002 0.000 0.329 297 R C -0.707 175.583 176.300 -0.016 0.000 1.014 297 R CA -0.431 55.627 56.100 -0.071 0.000 0.907 297 R CB 0.975 31.275 30.300 0.000 0.000 1.146 297 R HN 0.499 nan 8.270 nan 0.000 0.499 298 L N 0.000 121.207 121.223 -0.027 0.000 2.949 298 L HA 0.000 4.341 4.340 0.002 0.000 0.249 298 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 298 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502