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 1dt0_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFELPPLPYA HDALQPHISK ETLEFHHDKH HNTYVVNLNN LVPGTEFEGK DATA SEQUENCE TLEEIVKTSS GGIFNNAAQV WNHTFYWNCL SPNAGGQPTG ALADAINAAF DATA SEQUENCE GSFDKFKEEF TKTSVGTFGS GWGWLVKKAD GSLALASTIG AGCPLTIGDT DATA SEQUENCE PLLTCDVWEH AYYIDYRNLR PKYVEAFWNL VNWAFVAEQF EGKTYKV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.526 177.584 -0.097 0.000 1.274 1 A CA 0.000 52.003 52.037 -0.056 0.000 0.836 1 A CB 0.000 19.036 19.000 0.060 0.000 0.831 2 F N 1.022 120.999 119.950 0.045 0.000 2.595 2 F HA 0.411 4.938 4.527 -0.000 0.000 0.359 2 F C 1.117 176.934 175.800 0.029 0.000 1.147 2 F CA 1.439 59.467 58.000 0.047 0.000 1.341 2 F CB 0.565 39.603 39.000 0.063 0.000 1.104 2 F HN 0.642 nan 8.300 nan 0.000 0.603 3 E N 0.909 121.220 120.200 0.186 0.000 2.359 3 E HA 0.483 4.833 4.350 -0.000 0.000 0.266 3 E C -1.609 175.033 176.600 0.070 0.000 0.920 3 E CA -1.258 55.198 56.400 0.093 0.000 0.788 3 E CB 2.179 31.906 29.700 0.046 0.000 1.279 3 E HN 0.405 nan 8.360 nan 0.000 0.438 4 L N 3.580 124.801 121.223 -0.003 0.000 2.260 4 L HA 0.398 4.738 4.340 -0.000 0.000 0.289 4 L C -2.322 174.540 176.870 -0.013 0.000 1.057 4 L CA -1.487 53.297 54.840 -0.093 0.000 0.811 4 L CB 0.518 42.461 42.059 -0.195 0.000 1.184 4 L HN 0.307 nan 8.230 nan 0.000 0.429 5 P HA 0.235 nan 4.420 nan 0.000 0.271 5 P C -2.665 174.682 177.300 0.079 0.000 1.220 5 P CA -1.103 62.045 63.100 0.081 0.000 0.768 5 P CB -0.017 31.771 31.700 0.147 0.000 0.848 6 P HA 0.023 nan 4.420 nan 0.000 0.269 6 P C -0.014 177.092 177.300 -0.324 0.000 1.217 6 P CA -0.320 62.724 63.100 -0.094 0.000 0.783 6 P CB 0.443 32.091 31.700 -0.087 0.000 0.898 7 L N 4.157 124.987 121.223 -0.656 0.000 2.453 7 L HA 0.132 4.472 4.340 -0.000 0.000 0.272 7 L C -1.357 175.043 176.870 -0.783 0.000 1.182 7 L CA -1.402 52.856 54.840 -0.970 0.000 0.858 7 L CB -0.344 40.977 42.059 -1.229 0.000 1.120 7 L HN 0.313 nan 8.230 nan 0.000 0.474 8 P HA -0.014 nan 4.420 nan 0.000 0.239 8 P C -1.601 175.356 177.300 -0.572 0.000 1.184 8 P CA 0.927 63.609 63.100 -0.696 0.000 0.760 8 P CB -0.057 31.272 31.700 -0.619 0.000 0.884 9 Y N -4.142 116.019 120.300 -0.232 0.000 2.764 9 Y HA 0.712 5.262 4.550 -0.000 0.000 0.331 9 Y C -0.221 175.542 175.900 -0.229 0.000 1.280 9 Y CA -2.844 55.144 58.100 -0.186 0.000 1.065 9 Y CB -0.024 38.339 38.460 -0.161 0.000 1.319 9 Y HN -0.272 nan 8.280 nan 0.000 0.453 10 A N -0.194 122.682 122.820 0.093 0.000 2.406 10 A HA 0.271 4.591 4.320 -0.000 0.000 0.243 10 A C 0.201 177.805 177.584 0.033 0.000 1.082 10 A CA 0.008 52.066 52.037 0.035 0.000 0.786 10 A CB -0.278 18.753 19.000 0.052 0.000 1.029 10 A HN 0.961 nan 8.150 nan 0.000 0.495 11 H N -0.053 119.018 119.070 0.003 0.000 2.457 11 H HA -0.077 4.479 4.556 -0.000 0.000 0.294 11 H C 0.803 176.144 175.328 0.021 0.000 1.064 11 H CA 2.008 58.055 56.048 -0.001 0.000 1.330 11 H CB 0.232 29.978 29.762 -0.026 0.000 1.395 11 H HN 0.774 nan 8.280 nan 0.000 0.541 12 D N -0.618 119.851 120.400 0.116 0.000 2.340 12 D HA 0.131 4.771 4.640 -0.000 0.000 0.217 12 D C 1.697 178.006 176.300 0.015 0.000 1.081 12 D CA 0.509 54.546 54.000 0.062 0.000 0.842 12 D CB -0.231 40.597 40.800 0.047 0.000 0.934 12 D HN 0.309 nan 8.370 nan 0.000 0.511 13 A N 0.728 123.542 122.820 -0.009 0.000 2.015 13 A HA 0.011 4.331 4.320 -0.000 0.000 0.219 13 A C 2.042 179.549 177.584 -0.129 0.000 1.163 13 A CA 0.577 52.571 52.037 -0.072 0.000 0.646 13 A CB -0.534 18.413 19.000 -0.088 0.000 0.806 13 A HN 0.329 nan 8.150 nan 0.000 0.448 14 L N -0.070 121.071 121.223 -0.136 0.000 2.629 14 L HA 0.083 4.423 4.340 -0.000 0.000 0.230 14 L C 0.288 177.175 176.870 0.028 0.000 1.151 14 L CA -0.312 54.475 54.840 -0.088 0.000 0.924 14 L CB -0.457 41.529 42.059 -0.122 0.000 1.137 14 L HN 0.447 nan 8.230 nan 0.000 0.457 15 Q N 2.067 121.863 119.800 -0.008 0.000 2.394 15 Q HA 0.134 4.474 4.340 -0.000 0.000 0.248 15 Q C -1.555 174.349 176.000 -0.160 0.000 0.992 15 Q CA -1.361 54.413 55.803 -0.048 0.000 0.888 15 Q CB 0.559 29.278 28.738 -0.032 0.000 1.257 15 Q HN -0.016 nan 8.270 nan 0.000 0.462 16 P HA 0.093 nan 4.420 nan 0.000 0.254 16 P C -0.152 177.018 177.300 -0.217 0.000 1.620 16 P CA 0.266 63.224 63.100 -0.235 0.000 1.050 16 P CB 0.310 31.889 31.700 -0.201 0.000 1.539 17 H N -0.061 119.081 119.070 0.120 0.000 2.465 17 H HA 0.290 4.846 4.556 -0.000 0.000 0.289 17 H C 0.782 176.305 175.328 0.325 0.000 1.022 17 H CA 0.660 56.836 56.048 0.213 0.000 1.340 17 H CB 0.950 30.781 29.762 0.115 0.000 1.437 17 H HN 0.213 nan 8.280 nan 0.000 0.539 18 I N 1.848 122.612 120.570 0.323 0.000 2.563 18 I HA 0.040 4.210 4.170 -0.000 0.000 0.285 18 I C 0.023 176.269 176.117 0.214 0.000 1.123 18 I CA -0.590 60.919 61.300 0.348 0.000 1.059 18 I CB 1.973 40.217 38.000 0.406 0.000 1.229 18 I HN 0.030 nan 8.210 nan 0.000 0.442 19 S N 4.862 120.667 115.700 0.175 0.000 2.572 19 S HA 0.029 4.499 4.470 -0.000 0.000 0.267 19 S C 1.149 175.842 174.600 0.155 0.000 1.361 19 S CA -0.141 58.132 58.200 0.121 0.000 1.009 19 S CB 1.209 64.463 63.200 0.091 0.000 0.888 19 S HN 0.851 nan 8.310 nan 0.000 0.553 20 K N 0.585 121.057 120.400 0.120 0.000 2.148 20 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 20 K C 2.024 178.718 176.600 0.156 0.000 1.050 20 K CA 1.366 57.735 56.287 0.136 0.000 0.942 20 K CB -0.232 32.322 32.500 0.091 0.000 0.724 20 K HN 0.803 nan 8.250 nan 0.000 0.446 21 E N -0.026 120.266 120.200 0.153 0.000 2.051 21 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 21 E C 1.604 178.402 176.600 0.330 0.000 0.991 21 E CA 1.688 58.211 56.400 0.206 0.000 0.799 21 E CB 0.039 29.867 29.700 0.213 0.000 0.748 21 E HN 0.357 nan 8.360 nan 0.000 0.449 22 T N 1.733 116.476 114.554 0.315 0.000 2.720 22 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 22 T C 1.869 176.850 174.700 0.468 0.000 1.037 22 T CA 0.869 63.202 62.100 0.389 0.000 1.144 22 T CB -0.109 68.978 68.868 0.366 0.000 0.864 22 T HN 0.153 nan 8.240 nan 0.000 0.444 23 L N 0.509 121.962 121.223 0.384 0.000 2.093 23 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 23 L C 2.658 179.754 176.870 0.377 0.000 1.085 23 L CA 1.486 56.529 54.840 0.339 0.000 0.755 23 L CB -0.620 41.561 42.059 0.204 0.000 0.904 23 L HN 0.382 nan 8.230 nan 0.000 0.435 24 E N -0.261 120.112 120.200 0.288 0.000 2.077 24 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 24 E C 2.122 178.732 176.600 0.017 0.000 0.989 24 E CA 1.272 57.708 56.400 0.060 0.000 0.800 24 E CB -0.080 29.506 29.700 -0.189 0.000 0.746 24 E HN 0.329 nan 8.360 nan 0.000 0.452 25 F N 0.073 120.148 119.950 0.209 0.000 2.074 25 F HA -0.151 4.376 4.527 -0.000 0.000 0.293 25 F C 2.473 178.492 175.800 0.365 0.000 1.116 25 F CA 1.659 59.795 58.000 0.227 0.000 1.212 25 F CB -0.345 38.775 39.000 0.200 0.000 0.998 25 F HN 0.117 nan 8.300 nan 0.000 0.471 26 H N -2.123 117.233 119.070 0.477 0.000 2.352 26 H HA -0.265 4.291 4.556 -0.000 0.000 0.299 26 H C 2.199 177.875 175.328 0.578 0.000 1.097 26 H CA 1.906 58.212 56.048 0.430 0.000 1.311 26 H CB 0.039 30.190 29.762 0.648 0.000 1.377 26 H HN 0.316 nan 8.280 nan 0.000 0.504 27 H N -0.324 119.037 119.070 0.484 0.000 2.344 27 H HA -0.036 4.520 4.556 0.000 0.000 0.307 27 H C 1.679 177.135 175.328 0.212 0.000 1.057 27 H CA 1.437 57.658 56.048 0.288 0.000 1.373 27 H CB 0.067 29.671 29.762 -0.263 0.000 1.421 27 H HN 0.284 nan 8.280 nan 0.000 0.532 28 D N -0.085 120.334 120.400 0.031 0.000 2.219 28 D HA -0.048 4.592 4.640 -0.000 0.000 0.205 28 D C 1.545 177.787 176.300 -0.097 0.000 0.970 28 D CA 1.128 55.062 54.000 -0.110 0.000 0.851 28 D CB 0.183 40.949 40.800 -0.055 0.000 0.943 28 D HN 0.379 nan 8.370 nan 0.000 0.488 29 K N -1.237 119.169 120.400 0.010 0.000 2.324 29 K HA 0.168 4.488 4.320 -0.000 0.000 0.222 29 K C 2.104 178.681 176.600 -0.039 0.000 1.107 29 K CA -0.040 56.234 56.287 -0.022 0.000 0.873 29 K CB 0.104 32.615 32.500 0.019 0.000 1.270 29 K HN 0.060 nan 8.250 nan 0.000 0.456 30 H N 0.012 119.059 119.070 -0.038 0.000 2.290 30 H HA -0.172 4.384 4.556 -0.000 0.000 0.298 30 H C 2.151 177.404 175.328 -0.126 0.000 1.087 30 H CA 2.051 57.987 56.048 -0.187 0.000 1.291 30 H CB -0.175 29.422 29.762 -0.275 0.000 1.369 30 H HN 0.366 nan 8.280 nan 0.000 0.492 31 H N 0.495 119.617 119.070 0.087 0.000 2.321 31 H HA -0.154 4.401 4.556 -0.000 0.000 0.300 31 H C 2.432 177.782 175.328 0.038 0.000 1.087 31 H CA 1.111 57.204 56.048 0.075 0.000 1.319 31 H CB 0.227 30.120 29.762 0.219 0.000 1.379 31 H HN 0.190 nan 8.280 nan 0.000 0.501 32 N N -0.391 118.313 118.700 0.007 0.000 2.149 32 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 32 N C 1.722 177.196 175.510 -0.061 0.000 1.019 32 N CA 1.959 54.952 53.050 -0.095 0.000 0.857 32 N CB -0.247 38.155 38.487 -0.140 0.000 0.997 32 N HN 0.244 nan 8.380 nan 0.000 0.426 33 T N -0.634 113.848 114.554 -0.120 0.000 2.777 33 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 33 T C 1.233 175.852 174.700 -0.135 0.000 1.040 33 T CA 1.185 63.174 62.100 -0.185 0.000 1.141 33 T CB -0.447 68.222 68.868 -0.333 0.000 0.868 33 T HN 0.274 nan 8.240 nan 0.000 0.444 34 Y N 1.050 121.345 120.300 -0.009 0.000 2.224 34 Y HA -0.075 4.475 4.550 -0.000 0.000 0.289 34 Y C 2.532 178.429 175.900 -0.005 0.000 1.146 34 Y CA 0.046 58.144 58.100 -0.003 0.000 1.182 34 Y CB -1.064 37.401 38.460 0.008 0.000 0.983 34 Y HN 0.017 nan 8.280 nan 0.000 0.524 35 V N -1.098 118.909 119.914 0.155 0.000 2.261 35 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 35 V C 2.297 178.429 176.094 0.064 0.000 1.047 35 V CA 1.692 64.044 62.300 0.087 0.000 1.015 35 V CB -0.989 30.859 31.823 0.043 0.000 0.642 35 V HN 0.214 nan 8.190 nan 0.000 0.446 36 V N 0.800 120.734 119.914 0.033 0.000 2.332 36 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 36 V C 2.088 178.201 176.094 0.032 0.000 1.055 36 V CA 2.652 64.967 62.300 0.024 0.000 1.038 36 V CB -1.094 30.723 31.823 -0.010 0.000 0.651 36 V HN 0.656 nan 8.190 nan 0.000 0.450 37 N N -0.182 118.535 118.700 0.028 0.000 2.142 37 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 37 N C 1.769 177.305 175.510 0.042 0.000 1.023 37 N CA 1.035 54.106 53.050 0.036 0.000 0.852 37 N CB -0.202 38.312 38.487 0.044 0.000 0.998 37 N HN 0.327 nan 8.380 nan 0.000 0.424 38 L N 1.752 122.993 121.223 0.030 0.000 2.079 38 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 38 L C 1.240 178.138 176.870 0.047 0.000 1.081 38 L CA 1.741 56.568 54.840 -0.022 0.000 0.752 38 L CB -0.661 41.306 42.059 -0.153 0.000 0.896 38 L HN 0.159 nan 8.230 nan 0.000 0.433 39 N N -0.908 117.851 118.700 0.098 0.000 2.381 39 N HA -0.133 4.607 4.740 -0.000 0.000 0.182 39 N C 1.145 176.720 175.510 0.109 0.000 1.025 39 N CA 0.769 53.909 53.050 0.151 0.000 0.888 39 N CB -0.041 38.532 38.487 0.144 0.000 0.965 39 N HN 0.426 nan 8.380 nan 0.000 0.438 40 N N 0.273 119.020 118.700 0.078 0.000 2.395 40 N HA 0.010 4.750 4.740 -0.000 0.000 0.175 40 N C 1.225 176.780 175.510 0.074 0.000 1.029 40 N CA 0.324 53.414 53.050 0.066 0.000 0.897 40 N CB 0.134 38.650 38.487 0.048 0.000 0.991 40 N HN 0.134 nan 8.380 nan 0.000 0.441 41 L N 0.927 122.196 121.223 0.077 0.000 2.162 41 L HA 0.022 4.362 4.340 -0.000 0.000 0.205 41 L C 2.297 179.241 176.870 0.124 0.000 1.086 41 L CA 0.886 55.777 54.840 0.085 0.000 0.778 41 L CB -0.967 41.128 42.059 0.060 0.000 0.928 41 L HN 0.004 nan 8.230 nan 0.000 0.446 42 V N -2.579 117.423 119.914 0.146 0.000 2.453 42 V HA 0.077 4.197 4.120 -0.000 0.000 0.247 42 V C -1.351 174.855 176.094 0.187 0.000 1.048 42 V CA -0.147 62.283 62.300 0.217 0.000 1.049 42 V CB -2.094 29.895 31.823 0.277 0.000 0.672 42 V HN 0.204 nan 8.190 nan 0.000 0.457 43 P HA 0.257 nan 4.420 nan 0.000 0.262 43 P C 1.018 178.374 177.300 0.092 0.000 1.182 43 P CA 2.304 65.468 63.100 0.107 0.000 0.761 43 P CB 0.201 31.952 31.700 0.086 0.000 0.795 44 G N 1.411 110.254 108.800 0.073 0.000 2.179 44 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 44 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 44 G C 0.424 175.356 174.900 0.052 0.000 0.977 44 G CA 0.555 45.688 45.100 0.055 0.000 0.641 44 G HN 0.823 nan 8.290 nan 0.000 0.533 45 T N -3.016 111.583 114.554 0.076 0.000 2.889 45 T HA 0.671 5.021 4.350 -0.000 0.000 0.278 45 T C 0.839 175.508 174.700 -0.051 0.000 0.995 45 T CA 0.179 62.308 62.100 0.048 0.000 0.966 45 T CB 1.460 70.437 68.868 0.182 0.000 1.237 45 T HN -0.037 nan 8.240 nan 0.000 0.591 46 E N -0.269 119.781 120.200 -0.249 0.000 2.502 46 E HA 0.100 4.450 4.350 -0.000 0.000 0.194 46 E C 0.165 176.484 176.600 -0.468 0.000 1.062 46 E CA 0.251 56.432 56.400 -0.366 0.000 0.867 46 E CB -0.188 29.239 29.700 -0.456 0.000 0.888 46 E HN 0.629 nan 8.360 nan 0.000 0.510 47 F N 0.436 120.430 119.950 0.073 0.000 2.664 47 F HA 0.199 4.726 4.527 -0.000 0.000 0.303 47 F C 1.912 177.787 175.800 0.125 0.000 1.092 47 F CA -0.272 57.788 58.000 0.099 0.000 1.305 47 F CB 0.202 39.266 39.000 0.106 0.000 1.054 47 F HN -0.048 nan 8.300 nan 0.000 0.565 48 E N 0.434 120.740 120.200 0.176 0.000 2.171 48 E HA -0.168 4.181 4.350 -0.000 0.000 0.197 48 E C 2.312 178.984 176.600 0.119 0.000 0.997 48 E CA 1.274 57.761 56.400 0.145 0.000 0.810 48 E CB -0.157 29.589 29.700 0.078 0.000 0.738 48 E HN 0.510 nan 8.360 nan 0.000 0.467 49 G N -0.065 108.796 108.800 0.101 0.000 2.848 49 G HA2 0.002 3.962 3.960 -0.000 0.000 0.213 49 G HA3 0.002 3.962 3.960 -0.000 0.000 0.213 49 G C 0.316 175.271 174.900 0.091 0.000 1.101 49 G CA -0.413 44.727 45.100 0.066 0.000 0.778 49 G HN -0.059 nan 8.290 nan 0.000 0.536 50 K N 1.306 121.801 120.400 0.159 0.000 2.274 50 K HA 0.163 4.483 4.320 -0.000 0.000 0.255 50 K C 0.618 177.357 176.600 0.232 0.000 1.005 50 K CA 0.495 56.898 56.287 0.193 0.000 0.864 50 K CB -0.116 32.545 32.500 0.268 0.000 1.013 50 K HN 0.281 nan 8.250 nan 0.000 0.519 51 T N -2.107 112.580 114.554 0.222 0.000 2.927 51 T HA 0.173 4.522 4.350 -0.000 0.000 0.281 51 T C 1.275 176.197 174.700 0.370 0.000 0.998 51 T CA -0.974 61.284 62.100 0.263 0.000 1.019 51 T CB 0.971 69.939 68.868 0.165 0.000 1.061 51 T HN 0.373 nan 8.240 nan 0.000 0.518 52 L N 1.121 122.644 121.223 0.499 0.000 1.978 52 L HA -0.117 4.223 4.340 -0.000 0.000 0.218 52 L C 2.460 179.427 176.870 0.161 0.000 1.075 52 L CA 2.091 57.135 54.840 0.340 0.000 0.767 52 L CB -1.356 40.966 42.059 0.438 0.000 0.890 52 L HN 0.865 nan 8.230 nan 0.000 0.434 53 E N -0.402 119.891 120.200 0.155 0.000 2.070 53 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 53 E C 2.197 178.780 176.600 -0.030 0.000 1.004 53 E CA 1.600 57.975 56.400 -0.042 0.000 0.805 53 E CB -0.258 29.439 29.700 -0.005 0.000 0.744 53 E HN 0.538 nan 8.360 nan 0.000 0.451 54 E N 0.072 120.311 120.200 0.063 0.000 2.085 54 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 54 E C 2.185 178.856 176.600 0.118 0.000 0.994 54 E CA 0.987 57.441 56.400 0.091 0.000 0.801 54 E CB -0.158 29.625 29.700 0.138 0.000 0.743 54 E HN 0.320 nan 8.360 nan 0.000 0.453 55 I N 0.683 121.322 120.570 0.115 0.000 2.090 55 I HA -0.242 3.928 4.170 -0.000 0.000 0.236 55 I C 2.722 178.803 176.117 -0.061 0.000 1.064 55 I CA 1.054 62.362 61.300 0.012 0.000 1.324 55 I CB -0.562 37.383 38.000 -0.092 0.000 1.044 55 I HN 0.040 nan 8.210 nan 0.000 0.399 56 V N 0.159 120.023 119.914 -0.083 0.000 2.794 56 V HA -0.265 3.855 4.120 -0.000 0.000 0.260 56 V C 2.078 178.225 176.094 0.089 0.000 1.103 56 V CA 1.863 64.135 62.300 -0.046 0.000 1.125 56 V CB -0.719 30.970 31.823 -0.223 0.000 0.702 56 V HN 0.390 nan 8.190 nan 0.000 0.494 57 K N 0.224 120.629 120.400 0.008 0.000 2.356 57 K HA 0.087 4.407 4.320 -0.000 0.000 0.195 57 K C 1.684 178.305 176.600 0.035 0.000 1.037 57 K CA 1.204 57.488 56.287 -0.005 0.000 1.014 57 K CB 0.197 32.672 32.500 -0.042 0.000 0.815 57 K HN 0.783 nan 8.250 nan 0.000 0.507 58 T N -2.556 112.059 114.554 0.101 0.000 3.016 58 T HA 0.076 4.425 4.350 -0.000 0.000 0.271 58 T C 0.761 175.600 174.700 0.231 0.000 0.968 58 T CA -0.482 61.715 62.100 0.162 0.000 0.891 58 T CB 0.303 69.313 68.868 0.237 0.000 1.149 58 T HN 0.023 nan 8.240 nan 0.000 0.524 59 S N 1.904 117.670 115.700 0.108 0.000 2.681 59 S HA 0.796 5.266 4.470 -0.000 0.000 0.270 59 S C -0.009 174.607 174.600 0.027 0.000 1.209 59 S CA -0.117 58.068 58.200 -0.025 0.000 0.988 59 S CB 1.375 64.324 63.200 -0.418 0.000 1.006 59 S HN 0.856 nan 8.310 nan 0.000 0.558 60 S N -1.240 114.488 115.700 0.047 0.000 2.615 60 S HA 0.830 5.300 4.470 -0.000 0.000 0.269 60 S C 0.444 175.105 174.600 0.102 0.000 1.161 60 S CA -0.427 57.772 58.200 -0.001 0.000 0.817 60 S CB 0.453 63.634 63.200 -0.033 0.000 1.131 60 S HN 2.415 nan 8.310 nan 0.000 0.467 61 G N 0.929 109.787 108.800 0.097 0.000 2.550 61 G HA2 -0.039 3.920 3.960 -0.000 0.000 0.277 61 G HA3 -0.039 3.920 3.960 -0.000 0.000 0.277 61 G C 0.914 175.914 174.900 0.167 0.000 1.190 61 G CA 0.503 45.676 45.100 0.121 0.000 0.971 61 G HN 1.946 nan 8.290 nan 0.000 0.559 62 G N -0.529 108.346 108.800 0.124 0.000 2.421 62 G HA2 0.184 4.144 3.960 -0.000 0.000 0.217 62 G HA3 0.184 4.144 3.960 -0.000 0.000 0.217 62 G C 1.924 176.870 174.900 0.077 0.000 1.143 62 G CA 1.376 46.544 45.100 0.114 0.000 0.784 62 G HN 0.738 nan 8.290 nan 0.000 0.541 63 I N -0.285 120.312 120.570 0.044 0.000 2.226 63 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 63 I C 2.374 178.436 176.117 -0.092 0.000 1.100 63 I CA 1.024 62.289 61.300 -0.058 0.000 1.374 63 I CB -0.159 37.744 38.000 -0.161 0.000 1.057 63 I HN 0.220 nan 8.210 nan 0.000 0.413 64 F N 2.049 121.913 119.950 -0.144 0.000 2.075 64 F HA -0.260 4.267 4.527 -0.000 0.000 0.297 64 F C 2.362 178.129 175.800 -0.054 0.000 1.113 64 F CA 1.760 59.685 58.000 -0.125 0.000 1.218 64 F CB -0.518 38.430 39.000 -0.087 0.000 0.984 64 F HN 0.073 nan 8.300 nan 0.000 0.472 65 N N 0.916 119.607 118.700 -0.016 0.000 2.137 65 N HA -0.226 4.514 4.740 -0.000 0.000 0.190 65 N C 1.352 176.782 175.510 -0.133 0.000 1.017 65 N CA 1.925 54.952 53.050 -0.038 0.000 0.859 65 N CB -0.806 37.786 38.487 0.175 0.000 1.002 65 N HN 0.476 nan 8.380 nan 0.000 0.428 66 N N 0.357 119.017 118.700 -0.067 0.000 2.251 66 N HA 0.080 4.820 4.740 -0.000 0.000 0.181 66 N C 1.771 177.184 175.510 -0.162 0.000 1.019 66 N CA 1.027 54.070 53.050 -0.012 0.000 0.862 66 N CB -0.186 38.346 38.487 0.075 0.000 0.992 66 N HN 0.182 nan 8.380 nan 0.000 0.429 67 A N 1.047 123.713 122.820 -0.257 0.000 1.858 67 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 67 A C 2.273 179.689 177.584 -0.279 0.000 1.190 67 A CA 1.880 53.737 52.037 -0.299 0.000 0.617 67 A CB -1.143 17.653 19.000 -0.341 0.000 0.827 67 A HN 0.321 nan 8.150 nan 0.000 0.443 68 A N -1.570 120.946 122.820 -0.506 0.000 1.933 68 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 68 A C 2.108 179.527 177.584 -0.276 0.000 1.175 68 A CA 1.594 53.350 52.037 -0.467 0.000 0.628 68 A CB -0.413 18.025 19.000 -0.937 0.000 0.814 68 A HN 0.495 nan 8.150 nan 0.000 0.444 69 Q N -0.347 119.240 119.800 -0.356 0.000 2.172 69 Q HA -0.063 4.277 4.340 -0.000 0.000 0.200 69 Q C 2.290 178.193 176.000 -0.162 0.000 0.964 69 Q CA 1.347 56.905 55.803 -0.407 0.000 0.855 69 Q CB -0.453 27.580 28.738 -1.176 0.000 0.918 69 Q HN 0.514 nan 8.270 nan 0.000 0.444 70 V N -0.595 119.283 119.914 -0.060 0.000 2.270 70 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 70 V C 1.863 178.098 176.094 0.236 0.000 1.043 70 V CA 1.712 64.133 62.300 0.202 0.000 1.014 70 V CB -0.675 31.242 31.823 0.158 0.000 0.645 70 V HN 0.408 nan 8.190 nan 0.000 0.447 71 W N 1.496 122.809 121.300 0.021 0.000 2.332 71 W HA -0.223 4.437 4.660 -0.000 0.000 0.321 71 W C 2.407 178.935 176.519 0.015 0.000 1.219 71 W CA 2.362 59.750 57.345 0.072 0.000 1.277 71 W CB -0.567 28.880 29.460 -0.022 0.000 1.161 71 W HN 0.281 nan 8.180 nan 0.000 0.476 72 N N -1.674 117.059 118.700 0.055 0.000 2.091 72 N HA -0.291 4.449 4.740 -0.000 0.000 0.193 72 N C 1.295 176.436 175.510 -0.616 0.000 1.021 72 N CA 1.880 54.677 53.050 -0.421 0.000 0.862 72 N CB -0.522 37.219 38.487 -1.243 0.000 1.018 72 N HN 0.279 nan 8.380 nan 0.000 0.429 73 H N -0.501 118.291 119.070 -0.463 0.000 2.395 73 H HA 0.042 4.598 4.556 -0.000 0.000 0.299 73 H C 2.108 177.109 175.328 -0.546 0.000 1.070 73 H CA 1.348 57.028 56.048 -0.614 0.000 1.356 73 H CB -0.150 29.024 29.762 -0.979 0.000 1.401 73 H HN 0.125 nan 8.280 nan 0.000 0.524 74 T N 0.519 115.054 114.554 -0.031 0.000 2.737 74 T HA -0.170 4.180 4.350 -0.000 0.000 0.265 74 T C 1.736 176.329 174.700 -0.179 0.000 1.038 74 T CA 1.258 63.485 62.100 0.212 0.000 1.144 74 T CB -0.503 68.554 68.868 0.315 0.000 0.866 74 T HN 0.214 nan 8.240 nan 0.000 0.434 75 F N 1.202 120.778 119.950 -0.624 0.000 2.095 75 F HA -0.171 4.356 4.527 0.000 0.000 0.298 75 F C 2.202 177.705 175.800 -0.495 0.000 1.104 75 F CA 1.129 58.661 58.000 -0.781 0.000 1.232 75 F CB -0.677 37.785 39.000 -0.896 0.000 0.987 75 F HN 0.199 nan 8.300 nan 0.000 0.475 76 Y N -0.575 119.460 120.300 -0.442 0.000 2.151 76 Y HA -0.297 4.254 4.550 0.000 0.000 0.284 76 Y C 1.957 177.577 175.900 -0.466 0.000 1.166 76 Y CA 1.934 59.749 58.100 -0.475 0.000 1.163 76 Y CB -1.126 37.010 38.460 -0.540 0.000 0.974 76 Y HN 0.206 nan 8.280 nan 0.000 0.511 77 W N 0.343 121.432 121.300 -0.350 0.000 2.402 77 W HA -0.126 4.534 4.660 -0.000 0.000 0.286 77 W C 2.029 178.256 176.519 -0.487 0.000 1.221 77 W CA 0.949 58.068 57.345 -0.378 0.000 1.257 77 W CB -0.408 28.908 29.460 -0.240 0.000 1.120 77 W HN 0.090 nan 8.180 nan 0.000 0.551 78 N N -0.886 117.456 118.700 -0.597 0.000 2.409 78 N HA -0.078 4.662 4.740 -0.000 0.000 0.179 78 N C 1.085 175.875 175.510 -1.199 0.000 1.032 78 N CA 0.951 53.339 53.050 -1.103 0.000 0.898 78 N CB -0.285 36.995 38.487 -2.012 0.000 0.971 78 N HN 0.004 nan 8.380 nan 0.000 0.441 79 C N 0.688 119.430 119.300 -0.929 0.000 2.539 79 C HA 0.185 4.645 4.460 -0.000 0.000 0.271 79 C C 0.500 175.194 174.990 -0.493 0.000 1.412 79 C CA -0.104 58.554 59.018 -0.600 0.000 1.729 79 C CB -1.916 25.572 27.740 -0.421 0.000 1.739 79 C HN 0.256 nan 8.230 nan 0.000 0.570 80 L N 0.217 121.192 121.223 -0.414 0.000 2.333 80 L HA 0.762 5.102 4.340 -0.000 0.000 0.263 80 L C -0.182 176.543 176.870 -0.241 0.000 1.014 80 L CA 0.040 54.669 54.840 -0.351 0.000 0.820 80 L CB 1.757 43.621 42.059 -0.325 0.000 1.352 80 L HN 0.117 nan 8.230 nan 0.000 0.421 81 S N -0.594 114.899 115.700 -0.345 0.000 2.622 81 S HA 0.512 4.982 4.470 -0.000 0.000 0.275 81 S C -3.211 171.215 174.600 -0.290 0.000 1.112 81 S CA -1.086 56.921 58.200 -0.322 0.000 0.837 81 S CB 1.456 64.590 63.200 -0.110 0.000 1.082 81 S HN 0.382 nan 8.310 nan 0.000 0.456 82 P HA 0.363 nan 4.420 nan 0.000 0.274 82 P C -0.521 176.734 177.300 -0.076 0.000 1.237 82 P CA 0.015 63.027 63.100 -0.146 0.000 0.793 82 P CB -0.264 31.368 31.700 -0.113 0.000 0.977 83 N N -1.517 117.158 118.700 -0.041 0.000 2.714 83 N HA -0.139 4.601 4.740 -0.000 0.000 0.252 83 N C 0.061 175.559 175.510 -0.021 0.000 1.014 83 N CA 0.696 53.736 53.050 -0.018 0.000 0.735 83 N CB -1.154 37.327 38.487 -0.009 0.000 0.924 83 N HN 0.636 nan 8.380 nan 0.000 0.540 84 A N -0.594 122.202 122.820 -0.039 0.000 4.069 84 A HA 0.992 5.312 4.320 -0.000 0.000 0.188 84 A C 1.096 178.671 177.584 -0.014 0.000 0.718 84 A CA 0.267 52.286 52.037 -0.029 0.000 0.753 84 A CB 0.251 19.203 19.000 -0.082 0.000 1.566 84 A HN 1.085 nan 8.150 nan 0.000 0.836 85 G N -1.961 106.831 108.800 -0.013 0.000 2.499 85 G HA2 0.450 4.410 3.960 -0.000 0.000 0.232 85 G HA3 0.450 4.410 3.960 -0.000 0.000 0.232 85 G C 1.410 176.461 174.900 0.252 0.000 1.251 85 G CA 0.925 46.067 45.100 0.069 0.000 0.917 85 G HN 2.966 nan 8.290 nan 0.000 0.580 86 G N -1.448 107.457 108.800 0.174 0.000 2.512 86 G HA2 0.225 4.185 3.960 -0.000 0.000 0.254 86 G HA3 0.225 4.185 3.960 -0.000 0.000 0.254 86 G C -0.043 174.772 174.900 -0.141 0.000 1.199 86 G CA 1.507 46.633 45.100 0.043 0.000 0.941 86 G HN 1.834 nan 8.290 nan 0.000 0.569 87 Q N 0.123 119.604 119.800 -0.531 0.000 2.501 87 Q HA 0.600 4.940 4.340 -0.000 0.000 0.288 87 Q C -2.830 172.425 176.000 -1.240 0.000 1.051 87 Q CA -1.694 53.294 55.803 -1.358 0.000 0.788 87 Q CB 2.854 30.797 28.738 -1.326 0.000 1.469 87 Q HN 0.571 nan 8.270 nan 0.000 0.416 88 P HA 0.183 nan 4.420 nan 0.000 0.281 88 P C -0.853 176.124 177.300 -0.538 0.000 1.249 88 P CA -0.157 62.435 63.100 -0.846 0.000 0.810 88 P CB 1.166 32.352 31.700 -0.858 0.000 1.008 89 T N -2.742 111.626 114.554 -0.309 0.000 2.888 89 T HA 0.728 5.078 4.350 -0.000 0.000 0.288 89 T C 0.439 175.048 174.700 -0.151 0.000 1.063 89 T CA 0.022 61.991 62.100 -0.220 0.000 1.010 89 T CB 1.206 69.982 68.868 -0.153 0.000 1.214 89 T HN 0.784 nan 8.240 nan 0.000 0.533 90 G N 0.675 109.409 108.800 -0.109 0.000 2.512 90 G HA2 0.100 4.059 3.960 -0.000 0.000 0.254 90 G HA3 0.100 4.059 3.960 -0.000 0.000 0.254 90 G C 1.059 175.923 174.900 -0.060 0.000 1.199 90 G CA 0.588 45.653 45.100 -0.058 0.000 0.941 90 G HN 1.719 nan 8.290 nan 0.000 0.569 91 A N -0.780 122.043 122.820 0.006 0.000 1.930 91 A HA 0.292 4.612 4.320 -0.000 0.000 0.217 91 A C 2.619 180.099 177.584 -0.174 0.000 1.175 91 A CA 2.213 54.282 52.037 0.053 0.000 0.627 91 A CB -0.336 18.827 19.000 0.272 0.000 0.815 91 A HN 1.186 nan 8.150 nan 0.000 0.443 92 L N -0.539 120.467 121.223 -0.361 0.000 1.970 92 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 92 L C 3.002 179.579 176.870 -0.489 0.000 1.071 92 L CA 1.743 56.119 54.840 -0.773 0.000 0.751 92 L CB -0.658 41.133 42.059 -0.448 0.000 0.889 92 L HN 0.445 nan 8.230 nan 0.000 0.432 93 A N -0.421 122.192 122.820 -0.344 0.000 1.948 93 A HA -0.289 4.031 4.320 -0.000 0.000 0.220 93 A C 1.838 179.305 177.584 -0.196 0.000 1.177 93 A CA 2.228 54.089 52.037 -0.293 0.000 0.636 93 A CB -0.645 18.187 19.000 -0.279 0.000 0.815 93 A HN 0.523 nan 8.150 nan 0.000 0.449 94 D N -0.272 120.030 120.400 -0.162 0.000 2.117 94 D HA 0.003 4.643 4.640 -0.000 0.000 0.198 94 D C 2.281 178.530 176.300 -0.086 0.000 0.982 94 D CA 1.458 55.403 54.000 -0.092 0.000 0.828 94 D CB -0.451 40.321 40.800 -0.046 0.000 0.967 94 D HN 0.425 nan 8.370 nan 0.000 0.464 95 A N 0.577 123.311 122.820 -0.144 0.000 1.933 95 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 95 A C 2.348 179.882 177.584 -0.084 0.000 1.175 95 A CA 0.827 52.803 52.037 -0.102 0.000 0.628 95 A CB -0.587 18.300 19.000 -0.187 0.000 0.814 95 A HN 0.172 nan 8.150 nan 0.000 0.444 96 I N -0.104 120.402 120.570 -0.107 0.000 2.133 96 I HA -0.243 3.927 4.170 -0.000 0.000 0.238 96 I C 2.133 178.332 176.117 0.136 0.000 1.074 96 I CA 1.238 62.573 61.300 0.058 0.000 1.342 96 I CB -0.451 37.483 38.000 -0.111 0.000 1.053 96 I HN 0.365 nan 8.210 nan 0.000 0.404 97 N N 0.863 119.588 118.700 0.043 0.000 2.348 97 N HA -0.158 4.582 4.740 -0.000 0.000 0.185 97 N C 1.696 177.222 175.510 0.027 0.000 1.019 97 N CA 1.453 54.537 53.050 0.055 0.000 0.880 97 N CB -0.044 38.447 38.487 0.007 0.000 0.965 97 N HN 0.376 nan 8.380 nan 0.000 0.437 98 A N 0.528 123.340 122.820 -0.014 0.000 2.030 98 A HA 0.300 4.620 4.320 -0.000 0.000 0.215 98 A C 2.219 179.747 177.584 -0.093 0.000 1.164 98 A CA 0.960 52.975 52.037 -0.037 0.000 0.697 98 A CB -0.036 18.945 19.000 -0.032 0.000 0.827 98 A HN 0.284 nan 8.150 nan 0.000 0.457 99 A N -1.516 121.192 122.820 -0.186 0.000 1.943 99 A HA 0.363 4.683 4.320 -0.000 0.000 0.213 99 A C 1.464 178.674 177.584 -0.623 0.000 1.181 99 A CA 0.894 52.661 52.037 -0.450 0.000 0.653 99 A CB -0.288 18.315 19.000 -0.662 0.000 0.833 99 A HN 0.420 nan 8.150 nan 0.000 0.451 100 F N -1.615 118.381 119.950 0.076 0.000 2.706 100 F HA 0.402 4.929 4.527 -0.000 0.000 0.308 100 F C 1.927 177.767 175.800 0.067 0.000 1.095 100 F CA 0.399 58.460 58.000 0.101 0.000 1.244 100 F CB 0.536 39.645 39.000 0.180 0.000 1.063 100 F HN 0.365 nan 8.300 nan 0.000 0.582 101 G N 0.404 109.294 108.800 0.150 0.000 2.358 101 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.224 101 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.224 101 G C 0.306 175.265 174.900 0.099 0.000 1.073 101 G CA 0.184 45.343 45.100 0.099 0.000 0.635 101 G HN 0.781 nan 8.290 nan 0.000 0.509 102 S N -1.514 114.274 115.700 0.147 0.000 2.595 102 S HA 0.603 5.073 4.470 -0.000 0.000 0.270 102 S C 0.179 174.880 174.600 0.169 0.000 1.145 102 S CA 0.345 58.618 58.200 0.121 0.000 0.825 102 S CB 1.025 64.271 63.200 0.077 0.000 1.107 102 S HN 1.257 nan 8.310 nan 0.000 0.461 103 F N 1.599 121.533 119.950 -0.026 0.000 2.186 103 F HA 0.036 4.563 4.527 0.000 0.000 0.299 103 F C 1.636 177.414 175.800 -0.037 0.000 1.090 103 F CA 1.964 59.934 58.000 -0.052 0.000 1.307 103 F CB -0.354 38.534 39.000 -0.187 0.000 1.019 103 F HN 0.687 nan 8.300 nan 0.000 0.489 104 D N 0.300 120.661 120.400 -0.065 0.000 2.144 104 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 104 D C 2.128 178.300 176.300 -0.213 0.000 0.984 104 D CA 1.078 54.958 54.000 -0.201 0.000 0.834 104 D CB -0.197 40.560 40.800 -0.071 0.000 0.955 104 D HN 0.281 nan 8.370 nan 0.000 0.465 105 K N -0.166 120.188 120.400 -0.078 0.000 2.296 105 K HA -0.058 4.262 4.320 -0.000 0.000 0.200 105 K C 1.950 178.509 176.600 -0.069 0.000 1.048 105 K CA 0.100 56.369 56.287 -0.030 0.000 0.966 105 K CB -0.144 32.403 32.500 0.077 0.000 0.754 105 K HN 0.240 nan 8.250 nan 0.000 0.466 106 F N 2.339 122.113 119.950 -0.293 0.000 2.206 106 F HA -0.058 4.469 4.527 -0.000 0.000 0.298 106 F C 1.816 177.330 175.800 -0.477 0.000 1.090 106 F CA 1.236 58.892 58.000 -0.572 0.000 1.323 106 F CB 0.033 38.640 39.000 -0.654 0.000 1.028 106 F HN -0.207 nan 8.300 nan 0.000 0.492 107 K N 0.370 120.166 120.400 -1.007 0.000 2.097 107 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 107 K C 2.064 178.425 176.600 -0.397 0.000 1.050 107 K CA 1.681 57.336 56.287 -1.053 0.000 0.938 107 K CB -0.293 31.419 32.500 -1.314 0.000 0.718 107 K HN 0.399 nan 8.250 nan 0.000 0.442 108 E N 0.990 121.007 120.200 -0.305 0.000 2.038 108 E HA -0.206 4.143 4.350 -0.000 0.000 0.195 108 E C 1.856 178.404 176.600 -0.086 0.000 1.000 108 E CA 1.377 57.699 56.400 -0.131 0.000 0.803 108 E CB 0.141 29.785 29.700 -0.093 0.000 0.750 108 E HN 0.281 nan 8.360 nan 0.000 0.448 109 E N -0.571 119.557 120.200 -0.120 0.000 2.208 109 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 109 E C 1.743 178.299 176.600 -0.074 0.000 0.988 109 E CA 0.410 56.774 56.400 -0.059 0.000 0.828 109 E CB -0.037 29.670 29.700 0.011 0.000 0.763 109 E HN 0.219 nan 8.360 nan 0.000 0.478 110 F N 1.263 121.020 119.950 -0.323 0.000 2.163 110 F HA -0.135 4.392 4.527 0.000 0.000 0.297 110 F C 2.278 178.029 175.800 -0.082 0.000 1.094 110 F CA 1.311 59.176 58.000 -0.225 0.000 1.290 110 F CB -0.160 38.589 39.000 -0.419 0.000 1.017 110 F HN -0.138 nan 8.300 nan 0.000 0.483 111 T N 0.098 114.752 114.554 0.168 0.000 2.746 111 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 111 T C 1.880 176.546 174.700 -0.056 0.000 1.039 111 T CA 1.536 63.690 62.100 0.090 0.000 1.142 111 T CB -0.199 68.766 68.868 0.161 0.000 0.866 111 T HN -0.021 nan 8.240 nan 0.000 0.444 112 K N 0.855 121.227 120.400 -0.047 0.000 2.057 112 K HA -0.010 4.310 4.320 -0.000 0.000 0.207 112 K C 2.515 179.067 176.600 -0.080 0.000 1.049 112 K CA 1.307 57.564 56.287 -0.050 0.000 0.931 112 K CB -0.886 31.601 32.500 -0.023 0.000 0.714 112 K HN 0.197 nan 8.250 nan 0.000 0.440 113 T N -0.039 114.442 114.554 -0.121 0.000 2.788 113 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 113 T C 1.891 176.474 174.700 -0.196 0.000 1.044 113 T CA 1.567 63.584 62.100 -0.138 0.000 1.139 113 T CB -0.178 68.593 68.868 -0.160 0.000 0.867 113 T HN 0.162 nan 8.240 nan 0.000 0.454 114 S N 0.684 116.197 115.700 -0.312 0.000 2.335 114 S HA -0.049 4.421 4.470 -0.000 0.000 0.217 114 S C 2.303 176.783 174.600 -0.201 0.000 1.032 114 S CA 0.815 58.824 58.200 -0.319 0.000 0.985 114 S CB -0.510 62.432 63.200 -0.430 0.000 0.896 114 S HN 0.247 nan 8.310 nan 0.000 0.445 115 V N 1.688 121.500 119.914 -0.170 0.000 2.469 115 V HA -0.151 3.969 4.120 -0.000 0.000 0.251 115 V C 2.319 178.366 176.094 -0.079 0.000 1.064 115 V CA 1.855 64.079 62.300 -0.128 0.000 1.066 115 V CB -1.251 30.510 31.823 -0.104 0.000 0.667 115 V HN 0.612 nan 8.190 nan 0.000 0.461 116 G N -0.869 107.895 108.800 -0.060 0.000 2.956 116 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.207 116 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.207 116 G C 0.665 175.575 174.900 0.016 0.000 1.162 116 G CA 0.233 45.327 45.100 -0.010 0.000 0.796 116 G HN 0.463 nan 8.290 nan 0.000 0.527 117 T N 1.495 116.033 114.554 -0.026 0.000 2.738 117 T HA 0.195 4.545 4.350 -0.000 0.000 0.293 117 T C -0.612 174.082 174.700 -0.011 0.000 0.913 117 T CA -0.363 61.730 62.100 -0.012 0.000 1.103 117 T CB 0.495 69.323 68.868 -0.067 0.000 0.880 117 T HN 0.128 nan 8.240 nan 0.000 0.526 118 F N 4.528 124.432 119.950 -0.076 0.000 2.466 118 F HA 0.470 4.997 4.527 -0.000 0.000 0.363 118 F C 1.161 176.887 175.800 -0.124 0.000 1.109 118 F CA 0.914 58.863 58.000 -0.085 0.000 1.161 118 F CB -0.604 38.359 39.000 -0.062 0.000 1.117 118 F HN 0.875 nan 8.300 nan 0.000 0.539 119 G N 3.463 111.817 108.800 -0.744 0.000 2.503 119 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.235 119 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.235 119 G C -0.709 173.861 174.900 -0.551 0.000 1.179 119 G CA -0.356 44.362 45.100 -0.637 0.000 0.944 119 G HN 0.758 nan 8.290 nan 0.000 0.580 120 S N 1.001 116.301 115.700 -0.667 0.000 2.499 120 S HA 0.763 5.233 4.470 -0.000 0.000 0.279 120 S C 0.644 174.829 174.600 -0.692 0.000 1.219 120 S CA 0.736 58.276 58.200 -1.100 0.000 1.062 120 S CB 1.053 63.089 63.200 -1.939 0.000 0.978 120 S HN 2.073 nan 8.310 nan 0.000 0.489 121 G N 1.478 109.955 108.800 -0.537 0.000 2.428 121 G HA2 0.549 4.509 3.960 -0.000 0.000 0.305 121 G HA3 0.549 4.509 3.960 -0.000 0.000 0.305 121 G C -2.570 172.201 174.900 -0.215 0.000 1.260 121 G CA -0.810 44.254 45.100 -0.060 0.000 0.853 121 G HN 0.557 nan 8.290 nan 0.000 0.480 122 W N -0.864 120.428 121.300 -0.013 0.000 3.107 122 W HA 0.657 5.317 4.660 -0.000 0.000 0.331 122 W C 0.189 176.483 176.519 -0.375 0.000 1.204 122 W CA -0.477 56.697 57.345 -0.285 0.000 1.184 122 W CB 2.222 31.386 29.460 -0.494 0.000 1.421 122 W HN 0.892 nan 8.180 nan 0.000 0.544 123 G N 0.911 109.508 108.800 -0.338 0.000 2.372 123 G HA2 0.651 4.611 3.960 -0.000 0.000 0.323 123 G HA3 0.651 4.611 3.960 -0.000 0.000 0.323 123 G C -1.992 172.666 174.900 -0.404 0.000 1.152 123 G CA -0.494 44.348 45.100 -0.430 0.000 0.906 123 G HN 0.412 nan 8.290 nan 0.000 0.460 124 W N 1.029 122.330 121.300 0.001 0.000 2.950 124 W HA 0.598 5.258 4.660 -0.000 0.000 0.340 124 W C -0.819 176.002 176.519 0.504 0.000 1.139 124 W CA -1.037 56.502 57.345 0.324 0.000 1.188 124 W CB 2.270 31.883 29.460 0.256 0.000 1.426 124 W HN 0.437 nan 8.180 nan 0.000 0.531 125 L N 4.184 125.994 121.223 0.980 0.000 2.319 125 L HA 0.813 5.153 4.340 -0.000 0.000 0.281 125 L C -0.655 176.597 176.870 0.636 0.000 1.005 125 L CA -0.880 54.466 54.840 0.843 0.000 0.828 125 L CB 0.691 43.274 42.059 0.874 0.000 1.227 125 L HN 0.365 nan 8.230 nan 0.000 0.415 126 V N 2.075 122.284 119.914 0.491 0.000 3.113 126 V HA 0.707 4.827 4.120 -0.000 0.000 0.316 126 V C -0.831 175.447 176.094 0.307 0.000 1.125 126 V CA -0.972 61.534 62.300 0.344 0.000 1.026 126 V CB 1.892 33.830 31.823 0.193 0.000 1.080 126 V HN 0.856 nan 8.190 nan 0.000 0.444 127 K N 1.840 122.383 120.400 0.239 0.000 2.450 127 K HA 0.483 4.803 4.320 -0.000 0.000 0.257 127 K C -0.209 176.462 176.600 0.117 0.000 0.953 127 K CA -0.707 55.708 56.287 0.212 0.000 0.844 127 K CB 1.369 34.006 32.500 0.228 0.000 1.103 127 K HN 0.806 nan 8.250 nan 0.000 0.429 128 K N 1.558 122.017 120.400 0.098 0.000 2.136 128 K HA 0.128 4.448 4.320 -0.000 0.000 0.237 128 K C 1.032 177.648 176.600 0.027 0.000 1.048 128 K CA 0.299 56.617 56.287 0.051 0.000 0.880 128 K CB 0.631 33.160 32.500 0.048 0.000 1.105 128 K HN 0.749 nan 8.250 nan 0.000 0.507 129 A N 1.166 123.991 122.820 0.008 0.000 2.121 129 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 129 A C 0.910 178.493 177.584 -0.002 0.000 1.154 129 A CA 1.703 53.738 52.037 -0.004 0.000 0.679 129 A CB -0.401 18.592 19.000 -0.011 0.000 0.795 129 A HN 0.726 nan 8.150 nan 0.000 0.458 130 D N -2.246 118.159 120.400 0.008 0.000 2.427 130 D HA 0.306 4.946 4.640 -0.000 0.000 0.224 130 D C 1.091 177.401 176.300 0.017 0.000 1.157 130 D CA 0.420 54.425 54.000 0.008 0.000 0.828 130 D CB -0.697 40.109 40.800 0.010 0.000 0.974 130 D HN 0.530 nan 8.370 nan 0.000 0.498 131 G N 0.548 109.359 108.800 0.019 0.000 2.196 131 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.268 131 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.268 131 G C 0.511 175.470 174.900 0.097 0.000 0.975 131 G CA 0.732 45.852 45.100 0.034 0.000 0.648 131 G HN 0.696 nan 8.290 nan 0.000 0.538 132 S N 0.316 116.063 115.700 0.078 0.000 2.592 132 S HA 0.708 5.178 4.470 -0.000 0.000 0.271 132 S C 0.490 175.163 174.600 0.122 0.000 1.326 132 S CA -0.833 57.415 58.200 0.080 0.000 1.024 132 S CB 1.962 65.184 63.200 0.037 0.000 0.921 132 S HN 0.440 nan 8.310 nan 0.000 0.527 133 L N 1.433 122.722 121.223 0.108 0.000 2.399 133 L HA 0.711 5.051 4.340 -0.000 0.000 0.266 133 L C 0.326 177.305 176.870 0.181 0.000 1.114 133 L CA -0.505 54.445 54.840 0.183 0.000 0.804 133 L CB 1.192 43.358 42.059 0.179 0.000 1.146 133 L HN 0.985 nan 8.230 nan 0.000 0.451 134 A N 3.196 126.217 122.820 0.335 0.000 2.604 134 A HA 0.683 5.003 4.320 -0.000 0.000 0.295 134 A C -1.383 176.486 177.584 0.474 0.000 1.067 134 A CA -0.565 51.684 52.037 0.353 0.000 0.683 134 A CB 1.472 20.599 19.000 0.211 0.000 1.281 134 A HN 0.574 nan 8.150 nan 0.000 0.407 135 L N 0.835 122.332 121.223 0.456 0.000 2.334 135 L HA 0.819 5.159 4.340 -0.000 0.000 0.275 135 L C 0.386 177.425 176.870 0.282 0.000 1.036 135 L CA -0.473 54.612 54.840 0.409 0.000 0.807 135 L CB 1.868 44.140 42.059 0.355 0.000 1.231 135 L HN 0.992 nan 8.230 nan 0.000 0.438 136 A N 1.602 124.598 122.820 0.293 0.000 2.515 136 A HA 0.691 5.011 4.320 -0.000 0.000 0.298 136 A C -1.068 176.717 177.584 0.334 0.000 1.059 136 A CA -0.467 51.724 52.037 0.257 0.000 0.698 136 A CB 2.101 21.212 19.000 0.185 0.000 1.289 136 A HN 0.485 nan 8.150 nan 0.000 0.404 137 S N 0.776 116.631 115.700 0.258 0.000 2.659 137 S HA 0.720 5.190 4.470 -0.000 0.000 0.312 137 S C -0.253 174.518 174.600 0.285 0.000 1.114 137 S CA 0.224 58.569 58.200 0.242 0.000 1.063 137 S CB 0.685 63.947 63.200 0.104 0.000 0.996 137 S HN 1.604 nan 8.310 nan 0.000 0.478 138 T N 2.514 117.324 114.554 0.426 0.000 2.918 138 T HA 0.751 5.101 4.350 -0.000 0.000 0.286 138 T C -0.353 174.557 174.700 0.350 0.000 1.026 138 T CA -0.719 61.619 62.100 0.396 0.000 1.031 138 T CB 0.940 70.127 68.868 0.532 0.000 1.046 138 T HN 0.454 nan 8.240 nan 0.000 0.479 139 I N 2.007 122.740 120.570 0.272 0.000 2.412 139 I HA 0.585 4.755 4.170 -0.000 0.000 0.296 139 I C 1.300 177.588 176.117 0.285 0.000 0.987 139 I CA 0.556 61.976 61.300 0.200 0.000 1.180 139 I CB 1.232 39.301 38.000 0.116 0.000 1.340 139 I HN 1.173 nan 8.210 nan 0.000 0.455 140 G N 4.706 113.660 108.800 0.256 0.000 2.595 140 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.297 140 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.297 140 G C 0.659 176.057 174.900 0.831 0.000 1.181 140 G CA 0.396 45.774 45.100 0.464 0.000 0.963 140 G HN 1.067 nan 8.290 nan 0.000 0.541 141 A N 1.299 124.460 122.820 0.569 0.000 2.503 141 A HA 0.689 5.009 4.320 -0.000 0.000 0.263 141 A C 1.406 179.147 177.584 0.263 0.000 1.258 141 A CA 1.393 53.647 52.037 0.361 0.000 0.936 141 A CB -0.324 18.719 19.000 0.071 0.000 1.070 141 A HN 2.216 nan 8.150 nan 0.000 0.522 142 G N -0.558 108.487 108.800 0.408 0.000 2.265 142 G HA2 0.272 4.232 3.960 -0.000 0.000 0.240 142 G HA3 0.272 4.232 3.960 -0.000 0.000 0.240 142 G C -0.137 174.894 174.900 0.218 0.000 1.270 142 G CA 0.606 45.914 45.100 0.347 0.000 0.901 142 G HN 0.638 nan 8.290 nan 0.000 0.507 143 C N 5.093 124.419 119.300 0.044 0.000 2.431 143 C HA 0.620 5.080 4.460 -0.000 0.000 0.321 143 C C -1.321 173.369 174.990 -0.501 0.000 1.202 143 C CA -1.733 57.092 59.018 -0.322 0.000 1.398 143 C CB 1.724 29.296 27.740 -0.280 0.000 2.047 143 C HN 0.600 nan 8.230 nan 0.000 0.465 144 P HA -0.073 nan 4.420 nan 0.000 0.223 144 P C 1.544 178.574 177.300 -0.449 0.000 1.144 144 P CA 1.155 63.877 63.100 -0.629 0.000 0.783 144 P CB 0.026 31.274 31.700 -0.754 0.000 0.771 145 L N -0.584 120.317 121.223 -0.537 0.000 2.127 145 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 145 L C 2.308 179.012 176.870 -0.277 0.000 1.089 145 L CA 2.276 56.848 54.840 -0.447 0.000 0.757 145 L CB -1.553 40.123 42.059 -0.637 0.000 0.899 145 L HN 0.185 nan 8.230 nan 0.000 0.434 146 T N -2.466 111.953 114.554 -0.225 0.000 3.072 146 T HA -0.031 4.319 4.350 -0.000 0.000 0.266 146 T C 1.335 175.956 174.700 -0.131 0.000 1.127 146 T CA 0.543 62.558 62.100 -0.142 0.000 1.107 146 T CB -0.427 68.381 68.868 -0.100 0.000 0.910 146 T HN 0.481 nan 8.240 nan 0.000 0.513 147 I N -1.532 118.949 120.570 -0.148 0.000 3.928 147 I HA 0.604 4.774 4.170 -0.000 0.000 0.335 147 I C 1.717 177.775 176.117 -0.098 0.000 1.325 147 I CA -0.161 61.072 61.300 -0.112 0.000 1.107 147 I CB -0.429 37.505 38.000 -0.109 0.000 1.014 147 I HN 0.251 nan 8.210 nan 0.000 0.400 148 G N 1.058 109.790 108.800 -0.114 0.000 2.148 148 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.254 148 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.254 148 G C -0.162 174.687 174.900 -0.085 0.000 0.981 148 G CA 0.284 45.329 45.100 -0.091 0.000 0.670 148 G HN 0.426 nan 8.290 nan 0.000 0.528 149 D N 0.010 120.344 120.400 -0.109 0.000 2.423 149 D HA 0.624 5.263 4.640 -0.000 0.000 0.255 149 D C 0.394 176.640 176.300 -0.090 0.000 1.174 149 D CA 0.317 54.270 54.000 -0.078 0.000 1.008 149 D CB 0.862 41.614 40.800 -0.080 0.000 1.101 149 D HN 0.025 nan 8.370 nan 0.000 0.516 150 T N 1.921 116.462 114.554 -0.020 0.000 2.809 150 T HA 0.437 4.787 4.350 -0.000 0.000 0.296 150 T C -2.537 172.220 174.700 0.094 0.000 1.015 150 T CA -1.387 60.724 62.100 0.017 0.000 0.954 150 T CB 1.668 70.575 68.868 0.065 0.000 0.950 150 T HN 0.053 nan 8.240 nan 0.000 0.450 151 P HA 0.287 nan 4.420 nan 0.000 0.276 151 P C 0.181 177.800 177.300 0.532 0.000 1.243 151 P CA -0.262 62.964 63.100 0.210 0.000 0.768 151 P CB 0.775 32.401 31.700 -0.124 0.000 0.856 152 L N 2.305 123.917 121.223 0.649 0.000 2.445 152 L HA 0.336 4.676 4.340 -0.000 0.000 0.207 152 L C 0.616 177.895 176.870 0.681 0.000 1.053 152 L CA 0.399 55.611 54.840 0.620 0.000 0.841 152 L CB -0.018 42.335 42.059 0.490 0.000 1.074 152 L HN 0.262 nan 8.230 nan 0.000 0.479 153 L N -1.095 120.579 121.223 0.752 0.000 2.472 153 L HA 0.633 4.973 4.340 -0.000 0.000 0.260 153 L C -0.931 176.407 176.870 0.779 0.000 0.963 153 L CA 0.093 55.296 54.840 0.604 0.000 0.829 153 L CB 2.459 44.727 42.059 0.348 0.000 1.348 153 L HN -0.214 nan 8.230 nan 0.000 0.408 154 T N 2.836 117.732 114.554 0.571 0.000 2.909 154 T HA 0.572 4.922 4.350 -0.000 0.000 0.299 154 T C -1.819 173.031 174.700 0.251 0.000 1.073 154 T CA -0.360 61.904 62.100 0.274 0.000 0.999 154 T CB 1.089 69.853 68.868 -0.173 0.000 1.098 154 T HN 0.784 nan 8.240 nan 0.000 0.477 155 C N 4.124 123.422 119.300 -0.003 0.000 2.381 155 C HA 0.581 5.041 4.460 -0.000 0.000 0.328 155 C C -0.536 174.291 174.990 -0.273 0.000 1.190 155 C CA -0.858 58.009 59.018 -0.252 0.000 1.369 155 C CB 0.200 27.471 27.740 -0.782 0.000 2.029 155 C HN 0.950 nan 8.230 nan 0.000 0.448 156 D N 3.223 123.353 120.400 -0.449 0.000 2.371 156 D HA 0.206 4.846 4.640 -0.000 0.000 0.256 156 D C 0.927 176.900 176.300 -0.545 0.000 1.193 156 D CA 0.127 53.496 54.000 -1.052 0.000 0.881 156 D CB 1.218 41.033 40.800 -1.640 0.000 1.143 156 D HN 0.583 nan 8.370 nan 0.000 0.473 157 V N 1.433 121.028 119.914 -0.532 0.000 3.214 157 V HA 0.348 4.468 4.120 -0.000 0.000 0.330 157 V C 0.319 176.257 176.094 -0.259 0.000 1.403 157 V CA -1.035 61.119 62.300 -0.244 0.000 1.143 157 V CB -1.151 30.552 31.823 -0.200 0.000 1.098 157 V HN 0.299 nan 8.190 nan 0.000 0.463 158 W N 1.918 122.752 121.300 -0.778 0.000 2.193 158 W HA 0.281 4.941 4.660 -0.000 0.000 0.338 158 W C 1.559 177.559 176.519 -0.864 0.000 1.310 158 W CA 0.171 57.011 57.345 -0.840 0.000 1.243 158 W CB 0.372 29.095 29.460 -1.228 0.000 1.165 158 W HN 0.274 nan 8.180 nan 0.000 0.566 159 E N 0.761 120.599 120.200 -0.604 0.000 2.209 159 E HA -0.292 4.058 4.350 -0.000 0.000 0.196 159 E C 1.880 177.979 176.600 -0.835 0.000 0.993 159 E CA 1.589 57.469 56.400 -0.867 0.000 0.819 159 E CB -0.228 29.128 29.700 -0.573 0.000 0.745 159 E HN 0.667 nan 8.360 nan 0.000 0.477 160 H N -0.982 117.794 119.070 -0.489 0.000 2.521 160 H HA 0.185 4.741 4.556 -0.000 0.000 0.286 160 H C 1.840 176.812 175.328 -0.593 0.000 1.034 160 H CA 0.608 56.355 56.048 -0.502 0.000 1.278 160 H CB 0.049 29.467 29.762 -0.574 0.000 1.386 160 H HN 0.109 nan 8.280 nan 0.000 0.567 161 A N 1.171 123.703 122.820 -0.480 0.000 2.066 161 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 161 A C 1.515 179.019 177.584 -0.133 0.000 1.157 161 A CA 1.082 52.986 52.037 -0.221 0.000 0.670 161 A CB -0.596 18.286 19.000 -0.198 0.000 0.804 161 A HN 0.768 nan 8.150 nan 0.000 0.453 162 Y N -7.481 112.630 120.300 -0.315 0.000 2.515 162 Y HA 0.364 4.914 4.550 -0.000 0.000 0.267 162 Y C 1.536 177.456 175.900 0.033 0.000 1.058 162 Y CA -0.622 57.380 58.100 -0.164 0.000 1.231 162 Y CB -0.260 37.865 38.460 -0.559 0.000 1.350 162 Y HN 0.006 nan 8.280 nan 0.000 0.554 163 Y N 1.907 121.967 120.300 -0.399 0.000 2.193 163 Y HA -0.235 4.315 4.550 -0.000 0.000 0.285 163 Y C 2.127 177.993 175.900 -0.056 0.000 1.166 163 Y CA 2.293 60.274 58.100 -0.197 0.000 1.181 163 Y CB -0.213 38.067 38.460 -0.300 0.000 0.976 163 Y HN 0.222 nan 8.280 nan 0.000 0.520 164 I N -0.371 120.219 120.570 0.034 0.000 2.361 164 I HA -0.298 3.872 4.170 -0.000 0.000 0.251 164 I C 1.314 177.396 176.117 -0.058 0.000 1.133 164 I CA 1.680 62.983 61.300 0.006 0.000 1.413 164 I CB -0.275 37.757 38.000 0.054 0.000 1.073 164 I HN 0.269 nan 8.210 nan 0.000 0.424 165 D N -1.079 119.277 120.400 -0.073 0.000 2.423 165 D HA 0.013 4.653 4.640 -0.000 0.000 0.212 165 D C 0.976 176.905 176.300 -0.619 0.000 1.060 165 D CA 0.842 54.637 54.000 -0.340 0.000 0.872 165 D CB 0.487 41.039 40.800 -0.414 0.000 1.012 165 D HN 0.382 nan 8.370 nan 0.000 0.503 166 Y N -0.019 120.292 120.300 0.019 0.000 2.610 166 Y HA 0.222 4.772 4.550 -0.000 0.000 0.254 166 Y C 1.055 176.877 175.900 -0.130 0.000 1.110 166 Y CA -0.563 57.537 58.100 0.000 0.000 1.238 166 Y CB 0.738 39.250 38.460 0.087 0.000 1.322 166 Y HN -0.320 nan 8.280 nan 0.000 0.547 167 R N 0.637 120.966 120.500 -0.285 0.000 3.853 167 R HA -0.357 3.982 4.340 -0.000 0.000 0.440 167 R C 1.090 177.071 176.300 -0.532 0.000 0.241 167 R CA 1.906 57.415 56.100 -0.985 0.000 1.395 167 R CB -1.591 28.360 30.300 -0.582 0.000 0.984 167 R HN 0.661 nan 8.270 nan 0.000 0.570 168 N N 1.554 120.120 118.700 -0.222 0.000 2.515 168 N HA 0.018 4.758 4.740 -0.000 0.000 0.185 168 N C 0.769 176.334 175.510 0.092 0.000 1.109 168 N CA 0.444 53.571 53.050 0.129 0.000 0.903 168 N CB -0.137 38.420 38.487 0.117 0.000 0.969 168 N HN 0.350 nan 8.380 nan 0.000 0.450 169 L N 1.349 122.600 121.223 0.047 0.000 2.376 169 L HA 0.192 4.532 4.340 -0.000 0.000 0.250 169 L C 1.836 178.616 176.870 -0.151 0.000 1.335 169 L CA -0.320 54.520 54.840 -0.000 0.000 1.214 169 L CB -0.083 42.014 42.059 0.064 0.000 1.395 169 L HN 0.313 nan 8.230 nan 0.000 0.424 170 R N 2.212 122.535 120.500 -0.296 0.000 2.091 170 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 170 R C -0.571 175.498 176.300 -0.385 0.000 1.136 170 R CA 1.439 57.136 56.100 -0.672 0.000 0.959 170 R CB -0.611 29.387 30.300 -0.502 0.000 0.856 170 R HN 0.358 nan 8.270 nan 0.000 0.437 171 P HA -0.169 nan 4.420 nan 0.000 0.215 171 P C 0.484 177.680 177.300 -0.172 0.000 1.153 171 P CA 1.406 64.411 63.100 -0.158 0.000 0.853 171 P CB -0.044 31.604 31.700 -0.087 0.000 0.788 172 K N -1.600 118.697 120.400 -0.171 0.000 2.362 172 K HA -0.147 4.173 4.320 -0.000 0.000 0.200 172 K C 2.085 178.378 176.600 -0.510 0.000 1.046 172 K CA 1.034 57.211 56.287 -0.184 0.000 0.952 172 K CB -0.667 31.826 32.500 -0.011 0.000 0.753 172 K HN 0.324 nan 8.250 nan 0.000 0.466 173 Y N 1.038 120.851 120.300 -0.812 0.000 2.231 173 Y HA -0.121 4.429 4.550 0.000 0.000 0.294 173 Y C 1.955 177.560 175.900 -0.492 0.000 1.120 173 Y CA 0.691 58.195 58.100 -0.993 0.000 1.141 173 Y CB -0.367 37.604 38.460 -0.815 0.000 1.022 173 Y HN -0.269 nan 8.280 nan 0.000 0.523 174 V N 1.607 121.129 119.914 -0.653 0.000 2.343 174 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 174 V C 2.451 178.292 176.094 -0.421 0.000 1.051 174 V CA 2.338 64.218 62.300 -0.700 0.000 1.036 174 V CB -0.837 30.738 31.823 -0.415 0.000 0.654 174 V HN 0.568 nan 8.190 nan 0.000 0.451 175 E N 0.594 120.693 120.200 -0.168 0.000 2.118 175 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 175 E C 2.078 178.708 176.600 0.050 0.000 0.992 175 E CA 1.552 58.005 56.400 0.088 0.000 0.804 175 E CB -0.175 29.559 29.700 0.057 0.000 0.741 175 E HN 0.579 nan 8.360 nan 0.000 0.458 176 A N 0.222 122.985 122.820 -0.094 0.000 2.123 176 A HA -0.028 4.292 4.320 -0.000 0.000 0.214 176 A C 1.786 179.288 177.584 -0.137 0.000 1.152 176 A CA 0.457 52.482 52.037 -0.020 0.000 0.728 176 A CB -0.646 18.445 19.000 0.152 0.000 0.814 176 A HN 0.543 nan 8.150 nan 0.000 0.464 177 F N -1.046 118.614 119.950 -0.483 0.000 2.259 177 F HA -0.090 4.437 4.527 0.000 0.000 0.298 177 F C 1.767 177.298 175.800 -0.449 0.000 1.088 177 F CA 1.074 58.734 58.000 -0.566 0.000 1.358 177 F CB -0.374 38.087 39.000 -0.898 0.000 1.040 177 F HN 0.345 nan 8.300 nan 0.000 0.505 178 W N 1.552 122.664 121.300 -0.313 0.000 2.350 178 W HA -0.166 4.494 4.660 -0.000 0.000 0.289 178 W C 1.782 178.096 176.519 -0.341 0.000 1.215 178 W CA 1.230 58.360 57.345 -0.359 0.000 1.236 178 W CB -0.697 28.713 29.460 -0.083 0.000 1.130 178 W HN 0.082 nan 8.180 nan 0.000 0.541 179 N N 0.177 118.777 118.700 -0.166 0.000 2.521 179 N HA 0.005 4.745 4.740 -0.000 0.000 0.188 179 N C 1.095 176.381 175.510 -0.373 0.000 1.146 179 N CA 0.393 53.256 53.050 -0.312 0.000 0.893 179 N CB -0.130 37.939 38.487 -0.697 0.000 0.975 179 N HN 0.223 nan 8.380 nan 0.000 0.451 180 L N -0.031 120.941 121.223 -0.419 0.000 2.920 180 L HA 0.221 4.560 4.340 -0.000 0.000 0.257 180 L C 0.004 176.584 176.870 -0.484 0.000 1.150 180 L CA -0.126 54.477 54.840 -0.395 0.000 0.959 180 L CB 0.570 42.417 42.059 -0.354 0.000 1.321 180 L HN -0.102 nan 8.230 nan 0.000 0.555 181 V N 1.433 120.959 119.914 -0.646 0.000 2.644 181 V HA -0.172 3.948 4.120 -0.000 0.000 0.305 181 V C 0.588 176.304 176.094 -0.631 0.000 1.053 181 V CA 0.481 62.282 62.300 -0.832 0.000 1.186 181 V CB 0.253 31.394 31.823 -1.138 0.000 0.895 181 V HN 0.392 nan 8.190 nan 0.000 0.490 182 N N 3.448 121.832 118.700 -0.527 0.000 2.949 182 N HA 0.152 4.892 4.740 -0.000 0.000 0.243 182 N C 0.596 176.009 175.510 -0.162 0.000 1.113 182 N CA -0.510 52.389 53.050 -0.252 0.000 0.980 182 N CB 0.249 38.632 38.487 -0.173 0.000 1.256 182 N HN 0.777 nan 8.380 nan 0.000 0.508 183 W N 2.275 123.579 121.300 0.007 0.000 2.364 183 W HA -0.150 4.510 4.660 -0.000 0.000 0.281 183 W C 2.326 178.869 176.519 0.040 0.000 1.219 183 W CA 0.563 57.919 57.345 0.019 0.000 1.220 183 W CB 0.126 29.563 29.460 -0.040 0.000 1.127 183 W HN 0.599 nan 8.180 nan 0.000 0.556 184 A N -0.087 122.881 122.820 0.246 0.000 1.902 184 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 184 A C 1.728 179.422 177.584 0.183 0.000 1.181 184 A CA 1.545 53.691 52.037 0.182 0.000 0.623 184 A CB -1.206 17.879 19.000 0.141 0.000 0.818 184 A HN 0.369 nan 8.150 nan 0.000 0.443 185 F N 0.715 120.686 119.950 0.035 0.000 2.146 185 F HA -0.132 4.394 4.527 -0.000 0.000 0.298 185 F C 2.202 178.034 175.800 0.054 0.000 1.096 185 F CA 1.860 59.862 58.000 0.002 0.000 1.275 185 F CB -0.174 38.753 39.000 -0.121 0.000 1.008 185 F HN 0.029 nan 8.300 nan 0.000 0.480 186 V N 0.579 120.585 119.914 0.154 0.000 2.343 186 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 186 V C 2.752 178.971 176.094 0.210 0.000 1.051 186 V CA 1.696 64.108 62.300 0.186 0.000 1.036 186 V CB -1.710 30.299 31.823 0.310 0.000 0.654 186 V HN 0.469 nan 8.190 nan 0.000 0.451 187 A N -0.246 122.706 122.820 0.220 0.000 1.883 187 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 187 A C 2.192 179.888 177.584 0.186 0.000 1.186 187 A CA 2.026 54.196 52.037 0.221 0.000 0.624 187 A CB -0.589 18.513 19.000 0.169 0.000 0.822 187 A HN 0.604 nan 8.150 nan 0.000 0.444 188 E N -0.603 119.639 120.200 0.069 0.000 2.097 188 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 188 E C 2.288 178.895 176.600 0.012 0.000 1.000 188 E CA 1.484 57.891 56.400 0.010 0.000 0.804 188 E CB -0.142 29.507 29.700 -0.085 0.000 0.740 188 E HN 0.614 nan 8.360 nan 0.000 0.454 189 Q N -0.140 119.654 119.800 -0.010 0.000 2.083 189 Q HA -0.117 4.223 4.340 -0.000 0.000 0.198 189 Q C 1.999 178.101 176.000 0.170 0.000 0.969 189 Q CA 0.869 56.723 55.803 0.084 0.000 0.838 189 Q CB -0.671 28.162 28.738 0.159 0.000 0.900 189 Q HN 0.355 nan 8.270 nan 0.000 0.436 190 F N 1.734 121.737 119.950 0.088 0.000 2.043 190 F HA -0.220 4.307 4.527 -0.000 0.000 0.297 190 F C 0.281 176.122 175.800 0.068 0.000 1.118 190 F CA 1.298 59.355 58.000 0.096 0.000 1.202 190 F CB 0.505 39.562 39.000 0.094 0.000 0.965 190 F HN -0.037 nan 8.300 nan 0.000 0.482 191 E N 0.123 120.229 120.200 -0.156 0.000 2.361 191 E HA 0.464 4.814 4.350 -0.000 0.000 0.270 191 E C -0.072 176.493 176.600 -0.058 0.000 0.911 191 E CA 0.361 56.606 56.400 -0.260 0.000 0.818 191 E CB 0.975 30.410 29.700 -0.443 0.000 1.332 191 E HN 0.504 nan 8.360 nan 0.000 0.402 192 G N 2.526 111.303 108.800 -0.040 0.000 2.366 192 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.190 192 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.190 192 G C -1.042 173.867 174.900 0.016 0.000 1.299 192 G CA -0.937 44.163 45.100 -0.000 0.000 1.056 192 G HN 0.144 nan 8.290 nan 0.000 0.468 193 K N 2.648 123.067 120.400 0.031 0.000 2.294 193 K HA 0.343 4.663 4.320 -0.000 0.000 0.288 193 K C 0.480 177.118 176.600 0.065 0.000 1.072 193 K CA 0.408 56.724 56.287 0.047 0.000 0.960 193 K CB -0.380 32.153 32.500 0.055 0.000 1.043 193 K HN 0.696 nan 8.250 nan 0.000 0.455 194 T N 1.399 116.003 114.554 0.084 0.000 2.907 194 T HA 0.042 4.392 4.350 -0.000 0.000 0.298 194 T C 0.330 175.166 174.700 0.228 0.000 1.017 194 T CA -0.680 61.507 62.100 0.145 0.000 1.118 194 T CB 0.459 69.413 68.868 0.143 0.000 0.948 194 T HN 0.322 nan 8.240 nan 0.000 0.531 195 Y N 2.206 122.625 120.300 0.198 0.000 2.904 195 Y HA 0.168 4.717 4.550 -0.000 0.000 0.336 195 Y C 0.588 176.697 175.900 0.348 0.000 1.263 195 Y CA 0.530 58.820 58.100 0.316 0.000 1.547 195 Y CB 0.233 39.013 38.460 0.533 0.000 1.272 195 Y HN 0.633 nan 8.280 nan 0.000 0.596 196 K N 3.533 123.707 120.400 -0.376 0.000 2.480 196 K HA 0.827 5.147 4.320 -0.000 0.000 0.258 196 K C -1.664 174.741 176.600 -0.325 0.000 0.990 196 K CA -0.965 55.207 56.287 -0.191 0.000 0.857 196 K CB 2.637 35.114 32.500 -0.037 0.000 1.384 196 K HN 0.496 nan 8.250 nan 0.000 0.446 197 V N 0.000 119.890 119.914 -0.040 0.000 2.409 197 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 197 V CA 0.000 62.321 62.300 0.034 0.000 1.235 197 V CB 0.000 31.827 31.823 0.007 0.000 1.184 197 V HN 0.000 nan 8.190 nan 0.000 0.556