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 2p2o_1_E DATA FIRST_RESID 2 DATA SEQUENCE KSEKEKMLAG HLYNPADLEL VKERERARRL VRLYNETLET EYDKRTGLLK DATA SEQUENCE ELFGSTGERL FIEPNFRCDY GYNIHVGENF FMNFDGVILD VCEVRIGDHC DATA SEQUENCE FIGPGVHIYT ATHPLDPHER NSGLEYGKPV VIGHNVWIGG RAVINPGVTI DATA SEQUENCE GDNAVIASGA VVTKDVPANA VVGGNPAKVI KWLK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.603 176.600 0.005 0.000 0.988 2 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 2 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 3 S N 1.131 116.836 115.700 0.008 0.000 2.589 3 S HA 0.116 4.587 4.470 0.002 0.000 0.265 3 S C 1.001 175.622 174.600 0.035 0.000 1.342 3 S CA -0.290 57.921 58.200 0.019 0.000 1.005 3 S CB 0.837 64.043 63.200 0.010 0.000 0.909 3 S HN 0.553 nan 8.310 nan 0.000 0.555 4 E N 1.050 121.286 120.200 0.061 0.000 2.110 4 E HA -0.149 4.203 4.350 0.002 0.000 0.193 4 E C 1.834 178.457 176.600 0.038 0.000 0.988 4 E CA 1.241 57.708 56.400 0.112 0.000 0.804 4 E CB -0.390 29.410 29.700 0.167 0.000 0.745 4 E HN 0.825 nan 8.360 nan 0.000 0.458 5 K N 1.142 121.536 120.400 -0.010 0.000 2.026 5 K HA -0.171 4.150 4.320 0.002 0.000 0.208 5 K C 1.917 178.454 176.600 -0.106 0.000 1.048 5 K CA 1.447 57.677 56.287 -0.096 0.000 0.929 5 K CB 0.036 32.500 32.500 -0.060 0.000 0.713 5 K HN 0.045 nan 8.250 nan 0.000 0.439 6 E N 0.459 120.632 120.200 -0.044 0.000 2.077 6 E HA -0.183 4.168 4.350 0.002 0.000 0.193 6 E C 2.034 178.640 176.600 0.010 0.000 0.989 6 E CA 1.410 57.797 56.400 -0.021 0.000 0.800 6 E CB 0.088 29.787 29.700 -0.002 0.000 0.746 6 E HN 0.293 nan 8.360 nan 0.000 0.452 7 K N 0.502 120.926 120.400 0.039 0.000 2.026 7 K HA -0.141 4.180 4.320 0.002 0.000 0.208 7 K C 2.261 178.884 176.600 0.038 0.000 1.048 7 K CA 1.310 57.674 56.287 0.129 0.000 0.929 7 K CB -0.211 32.388 32.500 0.166 0.000 0.713 7 K HN 0.147 nan 8.250 nan 0.000 0.439 8 M N 1.239 120.711 119.600 -0.214 0.000 2.073 8 M HA -0.232 4.249 4.480 0.002 0.000 0.258 8 M C 1.918 178.040 176.300 -0.297 0.000 1.070 8 M CA 1.763 56.697 55.300 -0.610 0.000 1.103 8 M CB -0.144 31.706 32.600 -1.250 0.000 1.321 8 M HN 0.115 nan 8.290 nan 0.000 0.405 9 L N -0.081 121.014 121.223 -0.213 0.000 2.141 9 L HA -0.115 4.226 4.340 0.002 0.000 0.209 9 L C 2.549 179.372 176.870 -0.078 0.000 1.094 9 L CA 0.991 55.756 54.840 -0.126 0.000 0.763 9 L CB -0.927 41.084 42.059 -0.079 0.000 0.908 9 L HN 0.429 nan 8.230 nan 0.000 0.437 10 A N -0.349 122.440 122.820 -0.053 0.000 2.208 10 A HA 0.259 4.580 4.320 0.002 0.000 0.209 10 A C 1.748 179.211 177.584 -0.203 0.000 1.161 10 A CA 0.773 52.767 52.037 -0.071 0.000 0.782 10 A CB -0.421 18.614 19.000 0.058 0.000 0.816 10 A HN 0.531 nan 8.150 nan 0.000 0.477 11 G N -1.114 107.612 108.800 -0.122 0.000 2.136 11 G HA2 -0.210 3.751 3.960 0.002 0.000 0.242 11 G HA3 -0.210 3.751 3.960 0.002 0.000 0.242 11 G C 0.044 174.874 174.900 -0.117 0.000 0.989 11 G CA 0.278 45.334 45.100 -0.072 0.000 0.682 11 G HN 0.673 nan 8.290 nan 0.000 0.522 12 H N -0.648 118.470 119.070 0.082 0.000 2.508 12 H HA 0.458 5.015 4.556 0.002 0.000 0.358 12 H C 1.329 176.765 175.328 0.179 0.000 1.212 12 H CA -0.491 55.594 56.048 0.062 0.000 1.356 12 H CB 0.781 30.566 29.762 0.038 0.000 1.525 12 H HN 0.159 nan 8.280 nan 0.000 0.578 13 L N 2.417 123.781 121.223 0.235 0.000 2.525 13 L HA -0.065 4.276 4.340 0.002 0.000 0.278 13 L C -0.252 176.784 176.870 0.277 0.000 1.218 13 L CA 0.507 55.472 54.840 0.209 0.000 0.878 13 L CB -0.340 41.766 42.059 0.077 0.000 1.127 13 L HN 0.566 nan 8.230 nan 0.000 0.492 14 Y N 1.421 121.777 120.300 0.092 0.000 2.625 14 Y HA 0.467 5.018 4.550 0.002 0.000 0.338 14 Y C -0.813 175.123 175.900 0.059 0.000 1.123 14 Y CA -1.693 56.447 58.100 0.067 0.000 1.046 14 Y CB 1.120 39.618 38.460 0.064 0.000 1.299 14 Y HN 0.408 nan 8.280 nan 0.000 0.464 15 N N 2.560 121.274 118.700 0.024 0.000 2.439 15 N HA 0.381 5.122 4.740 0.002 0.000 0.249 15 N C -2.301 173.252 175.510 0.071 0.000 1.003 15 N CA -2.687 50.335 53.050 -0.047 0.000 0.942 15 N CB 1.513 40.016 38.487 0.026 0.000 1.115 15 N HN 0.477 nan 8.380 nan 0.000 0.505 16 P HA -0.022 nan 4.420 nan 0.000 0.225 16 P C 0.560 177.949 177.300 0.148 0.000 1.148 16 P CA 0.728 63.937 63.100 0.181 0.000 0.779 16 P CB 0.275 32.022 31.700 0.078 0.000 0.780 17 A N -0.497 122.372 122.820 0.081 0.000 2.206 17 A HA -0.061 4.260 4.320 0.002 0.000 0.211 17 A C 0.821 178.454 177.584 0.081 0.000 1.158 17 A CA 0.075 52.153 52.037 0.068 0.000 0.761 17 A CB -1.469 17.554 19.000 0.038 0.000 0.801 17 A HN 0.166 nan 8.150 nan 0.000 0.473 18 D N -0.442 120.023 120.400 0.108 0.000 2.629 18 D HA 0.036 4.677 4.640 0.002 0.000 0.228 18 D C 1.136 177.494 176.300 0.097 0.000 1.127 18 D CA 0.248 54.310 54.000 0.104 0.000 0.855 18 D CB 0.337 41.217 40.800 0.134 0.000 1.180 18 D HN 0.255 nan 8.370 nan 0.000 0.484 19 L N 2.727 123.994 121.223 0.073 0.000 2.093 19 L HA -0.108 4.233 4.340 0.002 0.000 0.208 19 L C 2.308 179.224 176.870 0.076 0.000 1.085 19 L CA 1.147 56.026 54.840 0.065 0.000 0.755 19 L CB -0.504 41.584 42.059 0.047 0.000 0.904 19 L HN 0.676 nan 8.230 nan 0.000 0.435 20 E N 0.742 120.988 120.200 0.077 0.000 2.058 20 E HA -0.235 4.116 4.350 0.002 0.000 0.194 20 E C 2.341 179.019 176.600 0.129 0.000 0.997 20 E CA 1.234 57.683 56.400 0.081 0.000 0.801 20 E CB -0.019 29.717 29.700 0.060 0.000 0.746 20 E HN 0.447 nan 8.360 nan 0.000 0.450 21 L N 0.121 121.441 121.223 0.162 0.000 2.109 21 L HA -0.129 4.213 4.340 0.002 0.000 0.207 21 L C 2.508 179.531 176.870 0.256 0.000 1.086 21 L CA 0.432 55.436 54.840 0.273 0.000 0.760 21 L CB -0.205 42.029 42.059 0.292 0.000 0.910 21 L HN 0.114 nan 8.230 nan 0.000 0.437 22 V N 0.300 120.308 119.914 0.157 0.000 2.343 22 V HA -0.322 3.799 4.120 0.002 0.000 0.247 22 V C 2.606 178.748 176.094 0.079 0.000 1.051 22 V CA 1.915 64.273 62.300 0.096 0.000 1.036 22 V CB -0.547 31.317 31.823 0.069 0.000 0.654 22 V HN 0.463 nan 8.190 nan 0.000 0.451 23 K N 0.103 120.557 120.400 0.090 0.000 2.026 23 K HA -0.235 4.087 4.320 0.002 0.000 0.208 23 K C 2.104 178.763 176.600 0.098 0.000 1.048 23 K CA 1.978 58.311 56.287 0.077 0.000 0.929 23 K CB -0.160 32.382 32.500 0.070 0.000 0.713 23 K HN 0.572 nan 8.250 nan 0.000 0.439 24 E N 0.120 120.419 120.200 0.164 0.000 2.077 24 E HA -0.174 4.177 4.350 0.002 0.000 0.193 24 E C 2.264 178.947 176.600 0.139 0.000 0.989 24 E CA 0.985 57.535 56.400 0.249 0.000 0.800 24 E CB 0.007 29.993 29.700 0.477 0.000 0.746 24 E HN 0.297 nan 8.360 nan 0.000 0.452 25 R N 0.812 121.321 120.500 0.015 0.000 2.081 25 R HA -0.138 4.203 4.340 0.002 0.000 0.235 25 R C 2.196 178.443 176.300 -0.088 0.000 1.131 25 R CA 1.225 57.208 56.100 -0.194 0.000 0.960 25 R CB -0.161 29.997 30.300 -0.237 0.000 0.856 25 R HN 0.259 nan 8.270 nan 0.000 0.436 26 E N 0.157 120.345 120.200 -0.020 0.000 2.077 26 E HA -0.183 4.168 4.350 0.002 0.000 0.193 26 E C 2.136 178.740 176.600 0.008 0.000 0.989 26 E CA 1.048 57.444 56.400 -0.006 0.000 0.800 26 E CB -0.026 29.681 29.700 0.011 0.000 0.746 26 E HN 0.197 nan 8.360 nan 0.000 0.452 27 R N 0.528 121.048 120.500 0.032 0.000 2.083 27 R HA -0.140 4.202 4.340 0.002 0.000 0.237 27 R C 2.319 178.642 176.300 0.040 0.000 1.137 27 R CA 1.449 57.577 56.100 0.047 0.000 0.951 27 R CB -0.356 29.990 30.300 0.077 0.000 0.851 27 R HN 0.146 nan 8.270 nan 0.000 0.434 28 A N 0.742 123.579 122.820 0.029 0.000 1.877 28 A HA -0.194 4.127 4.320 0.002 0.000 0.216 28 A C 2.085 179.670 177.584 0.000 0.000 1.186 28 A CA 1.568 53.613 52.037 0.013 0.000 0.620 28 A CB -0.396 18.578 19.000 -0.044 0.000 0.822 28 A HN 0.217 nan 8.150 nan 0.000 0.443 29 R N -0.971 119.514 120.500 -0.026 0.000 2.120 29 R HA -0.089 4.252 4.340 0.002 0.000 0.234 29 R C 2.474 178.780 176.300 0.011 0.000 1.123 29 R CA 1.456 57.545 56.100 -0.018 0.000 0.975 29 R CB -0.296 29.981 30.300 -0.037 0.000 0.866 29 R HN 0.628 nan 8.270 nan 0.000 0.446 30 R N 0.971 121.480 120.500 0.015 0.000 2.073 30 R HA -0.119 4.223 4.340 0.002 0.000 0.234 30 R C 2.012 178.333 176.300 0.035 0.000 1.134 30 R CA 1.426 57.540 56.100 0.023 0.000 0.952 30 R CB -0.284 30.028 30.300 0.021 0.000 0.850 30 R HN 0.195 nan 8.270 nan 0.000 0.433 31 L N 0.403 121.649 121.223 0.038 0.000 2.046 31 L HA -0.162 4.179 4.340 0.002 0.000 0.208 31 L C 2.512 179.432 176.870 0.082 0.000 1.077 31 L CA 0.957 55.824 54.840 0.045 0.000 0.747 31 L CB -0.388 41.685 42.059 0.024 0.000 0.896 31 L HN 0.095 nan 8.230 nan 0.000 0.432 32 V N 0.018 119.984 119.914 0.086 0.000 2.332 32 V HA -0.317 3.804 4.120 0.002 0.000 0.248 32 V C 2.696 178.878 176.094 0.148 0.000 1.055 32 V CA 2.104 64.489 62.300 0.141 0.000 1.038 32 V CB -0.694 31.194 31.823 0.107 0.000 0.651 32 V HN 0.480 nan 8.190 nan 0.000 0.450 33 R N -0.019 120.532 120.500 0.085 0.000 2.073 33 R HA -0.136 4.205 4.340 0.002 0.000 0.234 33 R C 2.284 178.621 176.300 0.061 0.000 1.134 33 R CA 1.683 57.820 56.100 0.062 0.000 0.952 33 R CB -0.322 29.999 30.300 0.034 0.000 0.850 33 R HN 0.456 nan 8.270 nan 0.000 0.433 34 L N -0.347 120.914 121.223 0.062 0.000 2.083 34 L HA -0.207 4.134 4.340 0.002 0.000 0.209 34 L C 2.418 179.314 176.870 0.042 0.000 1.083 34 L CA 1.395 56.261 54.840 0.042 0.000 0.752 34 L CB -0.665 41.418 42.059 0.040 0.000 0.899 34 L HN 0.281 nan 8.230 nan 0.000 0.433 35 Y N 1.423 121.712 120.300 -0.018 0.000 2.114 35 Y HA -0.236 4.315 4.550 0.002 0.000 0.284 35 Y C 2.529 178.420 175.900 -0.015 0.000 1.143 35 Y CA 1.720 59.800 58.100 -0.032 0.000 1.135 35 Y CB -0.169 38.263 38.460 -0.046 0.000 0.980 35 Y HN 0.200 nan 8.280 nan 0.000 0.499 36 N N 0.612 119.375 118.700 0.105 0.000 2.364 36 N HA -0.163 4.578 4.740 0.002 0.000 0.183 36 N C 1.472 176.959 175.510 -0.039 0.000 1.022 36 N CA 1.548 54.631 53.050 0.055 0.000 0.883 36 N CB -0.377 38.183 38.487 0.122 0.000 0.965 36 N HN 0.771 nan 8.380 nan 0.000 0.438 37 E N 0.281 120.449 120.200 -0.052 0.000 2.478 37 E HA -0.030 4.321 4.350 0.002 0.000 0.194 37 E C 0.007 176.549 176.600 -0.097 0.000 1.045 37 E CA -0.021 56.346 56.400 -0.055 0.000 0.868 37 E CB -0.267 29.415 29.700 -0.029 0.000 0.885 37 E HN 0.126 nan 8.360 nan 0.000 0.505 38 T N 0.298 114.748 114.554 -0.173 0.000 2.932 38 T HA 0.213 4.564 4.350 0.002 0.000 0.312 38 T C 0.606 175.206 174.700 -0.168 0.000 1.071 38 T CA -0.511 61.472 62.100 -0.195 0.000 1.128 38 T CB 0.884 69.565 68.868 -0.311 0.000 0.984 38 T HN 0.093 nan 8.240 nan 0.000 0.549 39 L N 2.900 124.041 121.223 -0.138 0.000 2.464 39 L HA 0.193 4.534 4.340 0.002 0.000 0.264 39 L C 2.271 179.045 176.870 -0.160 0.000 1.199 39 L CA -0.793 53.976 54.840 -0.118 0.000 0.818 39 L CB 0.374 42.376 42.059 -0.095 0.000 1.102 39 L HN 0.862 nan 8.230 nan 0.000 0.473 40 E N 0.404 120.538 120.200 -0.111 0.000 2.331 40 E HA -0.213 4.138 4.350 0.002 0.000 0.199 40 E C 1.217 177.604 176.600 -0.356 0.000 1.008 40 E CA 1.762 58.099 56.400 -0.105 0.000 0.843 40 E CB -0.465 29.244 29.700 0.015 0.000 0.761 40 E HN 0.854 nan 8.360 nan 0.000 0.507 41 T N -1.992 112.342 114.554 -0.367 0.000 3.069 41 T HA 0.131 4.483 4.350 0.002 0.000 0.252 41 T C 0.712 175.073 174.700 -0.564 0.000 1.053 41 T CA -0.329 61.466 62.100 -0.509 0.000 0.964 41 T CB -0.035 68.739 68.868 -0.157 0.000 1.005 41 T HN 0.089 nan 8.240 nan 0.000 0.532 42 E N 1.319 121.262 120.200 -0.429 0.000 2.261 42 E HA 0.174 4.525 4.350 0.002 0.000 0.308 42 E C -0.184 176.319 176.600 -0.162 0.000 1.400 42 E CA -0.370 55.896 56.400 -0.223 0.000 1.542 42 E CB -0.092 29.517 29.700 -0.152 0.000 1.369 42 E HN 0.548 nan 8.360 nan 0.000 0.493 43 Y N 0.629 120.963 120.300 0.057 0.000 2.181 43 Y HA -0.199 4.352 4.550 0.002 0.000 0.288 43 Y C 1.917 177.867 175.900 0.082 0.000 1.146 43 Y CA 0.978 59.137 58.100 0.097 0.000 1.164 43 Y CB -0.001 38.497 38.460 0.063 0.000 0.982 43 Y HN 0.251 nan 8.280 nan 0.000 0.515 44 D N -0.105 120.412 120.400 0.194 0.000 2.144 44 D HA -0.132 4.509 4.640 0.002 0.000 0.200 44 D C 2.028 178.377 176.300 0.083 0.000 0.978 44 D CA 1.042 55.115 54.000 0.122 0.000 0.833 44 D CB -0.186 40.666 40.800 0.087 0.000 0.961 44 D HN 0.282 nan 8.370 nan 0.000 0.470 45 K N 0.728 121.158 120.400 0.051 0.000 2.057 45 K HA -0.067 4.254 4.320 0.002 0.000 0.206 45 K C 2.123 178.747 176.600 0.040 0.000 1.050 45 K CA 0.729 57.029 56.287 0.022 0.000 0.935 45 K CB 0.230 32.718 32.500 -0.021 0.000 0.715 45 K HN -0.029 nan 8.250 nan 0.000 0.439 46 R N -0.218 120.313 120.500 0.051 0.000 2.070 46 R HA -0.090 4.251 4.340 0.002 0.000 0.233 46 R C 2.354 178.783 176.300 0.215 0.000 1.137 46 R CA 2.017 58.205 56.100 0.148 0.000 0.945 46 R CB -0.624 29.741 30.300 0.109 0.000 0.845 46 R HN 0.234 nan 8.270 nan 0.000 0.430 47 T N 0.035 114.688 114.554 0.164 0.000 2.665 47 T HA -0.184 4.167 4.350 0.002 0.000 0.268 47 T C 1.902 176.622 174.700 0.033 0.000 1.035 47 T CA 1.637 63.797 62.100 0.099 0.000 1.151 47 T CB -0.649 68.285 68.868 0.110 0.000 0.862 47 T HN 0.570 nan 8.240 nan 0.000 0.438 48 G N 0.874 109.698 108.800 0.040 0.000 2.418 48 G HA2 -0.103 3.858 3.960 0.002 0.000 0.217 48 G HA3 -0.103 3.858 3.960 0.002 0.000 0.217 48 G C 1.532 176.424 174.900 -0.013 0.000 1.158 48 G CA 0.409 45.517 45.100 0.013 0.000 0.771 48 G HN 0.435 nan 8.290 nan 0.000 0.545 49 L N -0.169 121.060 121.223 0.010 0.000 2.056 49 L HA 0.055 4.396 4.340 0.002 0.000 0.207 49 L C 2.888 179.656 176.870 -0.170 0.000 1.078 49 L CA 0.528 55.363 54.840 -0.007 0.000 0.749 49 L CB -0.282 41.859 42.059 0.136 0.000 0.901 49 L HN 0.184 nan 8.230 nan 0.000 0.433 50 L N -0.545 120.508 121.223 -0.284 0.000 2.093 50 L HA -0.209 4.132 4.340 0.002 0.000 0.208 50 L C 2.500 179.050 176.870 -0.533 0.000 1.085 50 L CA 1.289 55.718 54.840 -0.686 0.000 0.755 50 L CB -0.438 41.173 42.059 -0.748 0.000 0.904 50 L HN 0.214 nan 8.230 nan 0.000 0.435 51 K N -0.223 120.039 120.400 -0.231 0.000 2.217 51 K HA -0.180 4.141 4.320 0.002 0.000 0.202 51 K C 1.952 178.509 176.600 -0.072 0.000 1.051 51 K CA 0.908 57.131 56.287 -0.106 0.000 0.952 51 K CB 0.043 32.520 32.500 -0.038 0.000 0.736 51 K HN 0.309 nan 8.250 nan 0.000 0.453 52 E N 0.933 121.082 120.200 -0.085 0.000 2.072 52 E HA -0.167 4.184 4.350 0.002 0.000 0.190 52 E C 1.974 178.552 176.600 -0.036 0.000 0.982 52 E CA 0.549 56.923 56.400 -0.042 0.000 0.803 52 E CB 0.120 29.802 29.700 -0.030 0.000 0.755 52 E HN 0.084 nan 8.360 nan 0.000 0.453 53 L N 0.449 121.600 121.223 -0.121 0.000 2.005 53 L HA 0.025 4.366 4.340 0.002 0.000 0.207 53 L C 0.304 177.233 176.870 0.097 0.000 1.072 53 L CA 1.198 55.994 54.840 -0.074 0.000 0.744 53 L CB -0.368 41.543 42.059 -0.247 0.000 0.895 53 L HN -0.031 nan 8.230 nan 0.000 0.433 54 F N 0.024 119.909 119.950 -0.109 0.000 2.450 54 F HA 0.322 4.851 4.527 0.002 0.000 0.339 54 F C 1.812 177.517 175.800 -0.159 0.000 1.146 54 F CA -0.744 57.155 58.000 -0.167 0.000 1.267 54 F CB -0.216 38.641 39.000 -0.238 0.000 1.178 54 F HN 0.027 nan 8.300 nan 0.000 0.585 55 G N 0.611 109.342 108.800 -0.115 0.000 2.418 55 G HA2 0.062 4.023 3.960 0.002 0.000 0.217 55 G HA3 0.062 4.023 3.960 0.002 0.000 0.217 55 G C 0.000 174.859 174.900 -0.069 0.000 1.158 55 G CA 1.058 46.024 45.100 -0.223 0.000 0.771 55 G HN 0.715 nan 8.290 nan 0.000 0.545 56 S N -1.870 113.777 115.700 -0.089 0.000 2.565 56 S HA 0.640 5.112 4.470 0.002 0.000 0.269 56 S C -0.794 173.837 174.600 0.052 0.000 1.153 56 S CA 0.109 58.360 58.200 0.086 0.000 0.835 56 S CB 1.997 65.330 63.200 0.223 0.000 1.122 56 S HN 0.853 nan 8.310 nan 0.000 0.462 57 T N -1.315 113.275 114.554 0.060 0.000 2.816 57 T HA 0.855 5.206 4.350 0.002 0.000 0.299 57 T C 0.529 175.254 174.700 0.041 0.000 1.230 57 T CA -0.346 61.782 62.100 0.047 0.000 1.007 57 T CB 0.976 69.887 68.868 0.071 0.000 1.289 57 T HN 1.338 nan 8.240 nan 0.000 0.508 58 G N -0.253 108.570 108.800 0.039 0.000 2.494 58 G HA2 0.401 4.362 3.960 0.002 0.000 0.270 58 G HA3 0.401 4.362 3.960 0.002 0.000 0.270 58 G C 0.559 175.479 174.900 0.034 0.000 1.423 58 G CA -0.339 44.779 45.100 0.029 0.000 1.055 58 G HN 0.733 nan 8.290 nan 0.000 0.536 59 E N -0.106 120.109 120.200 0.026 0.000 2.072 59 E HA -0.020 4.332 4.350 0.002 0.000 0.191 59 E C 0.873 177.498 176.600 0.041 0.000 0.985 59 E CA 0.856 57.273 56.400 0.028 0.000 0.801 59 E CB 0.094 29.806 29.700 0.020 0.000 0.750 59 E HN 0.319 nan 8.360 nan 0.000 0.452 60 R N -0.131 120.398 120.500 0.048 0.000 2.670 60 R HA 0.611 4.953 4.340 0.002 0.000 0.289 60 R C -0.332 176.040 176.300 0.119 0.000 0.965 60 R CA -0.494 55.649 56.100 0.072 0.000 0.899 60 R CB 1.791 32.121 30.300 0.050 0.000 1.173 60 R HN -0.046 nan 8.270 nan 0.000 0.456 61 L N -1.084 120.240 121.223 0.169 0.000 2.540 61 L HA 0.754 5.095 4.340 0.002 0.000 0.256 61 L C -1.584 175.483 176.870 0.330 0.000 1.001 61 L CA -1.051 53.943 54.840 0.256 0.000 0.843 61 L CB 2.207 44.442 42.059 0.292 0.000 1.436 61 L HN 0.593 nan 8.230 nan 0.000 0.410 62 F N 2.088 122.131 119.950 0.154 0.000 2.588 62 F HA 0.784 5.312 4.527 0.002 0.000 0.314 62 F C -1.715 174.093 175.800 0.014 0.000 1.134 62 F CA -0.489 57.601 58.000 0.151 0.000 0.961 62 F CB 1.741 40.878 39.000 0.228 0.000 1.239 62 F HN 0.428 nan 8.300 nan 0.000 0.448 63 I N 5.336 125.477 120.570 -0.715 0.000 2.499 63 I HA 0.285 4.456 4.170 0.002 0.000 0.288 63 I C -0.741 174.936 176.117 -0.734 0.000 1.048 63 I CA -0.880 60.026 61.300 -0.656 0.000 1.062 63 I CB 1.888 39.607 38.000 -0.468 0.000 1.238 63 I HN 0.424 nan 8.210 nan 0.000 0.426 64 E N 6.894 126.718 120.200 -0.626 0.000 2.290 64 E HA 0.233 4.584 4.350 0.002 0.000 0.277 64 E C -2.314 174.307 176.600 0.036 0.000 1.035 64 E CA -1.601 54.619 56.400 -0.300 0.000 0.873 64 E CB 0.656 30.113 29.700 -0.404 0.000 1.029 64 E HN 0.205 nan 8.360 nan 0.000 0.419 65 P HA -0.028 nan 4.420 nan 0.000 0.267 65 P C -0.232 177.231 177.300 0.271 0.000 1.200 65 P CA 0.117 63.349 63.100 0.219 0.000 0.772 65 P CB 0.570 32.337 31.700 0.111 0.000 0.855 66 N N 1.341 120.175 118.700 0.223 0.000 2.515 66 N HA 0.384 5.125 4.740 0.002 0.000 0.279 66 N C -0.846 174.818 175.510 0.256 0.000 1.164 66 N CA -0.041 53.132 53.050 0.204 0.000 0.982 66 N CB 0.265 38.828 38.487 0.127 0.000 1.170 66 N HN 0.322 nan 8.380 nan 0.000 0.474 67 F N 0.948 120.952 119.950 0.090 0.000 2.561 67 F HA 0.554 5.082 4.527 0.002 0.000 0.321 67 F C -0.653 175.152 175.800 0.007 0.000 1.065 67 F CA -0.762 57.255 58.000 0.028 0.000 0.934 67 F CB 1.219 40.202 39.000 -0.029 0.000 1.215 67 F HN 0.185 nan 8.300 nan 0.000 0.471 68 R N 3.547 123.547 120.500 -0.833 0.000 2.725 68 R HA 0.690 5.031 4.340 0.002 0.000 0.277 68 R C -1.293 174.462 176.300 -0.909 0.000 0.987 68 R CA -0.554 55.177 56.100 -0.615 0.000 0.901 68 R CB 0.984 31.063 30.300 -0.368 0.000 1.207 68 R HN 0.979 nan 8.270 nan 0.000 0.463 69 C N -1.697 117.322 119.300 -0.469 0.000 3.340 69 C HA 0.566 5.028 4.460 0.002 0.000 0.333 69 C C 0.449 175.306 174.990 -0.221 0.000 1.464 69 C CA -0.680 58.151 59.018 -0.313 0.000 1.337 69 C CB 1.599 29.273 27.740 -0.110 0.000 1.740 69 C HN 0.738 nan 8.230 nan 0.000 0.450 70 D N -0.985 119.284 120.400 -0.218 0.000 2.369 70 D HA 0.148 4.790 4.640 0.002 0.000 0.231 70 D C 1.040 176.955 176.300 -0.642 0.000 0.967 70 D CA 1.641 55.409 54.000 -0.387 0.000 0.905 70 D CB 0.077 40.692 40.800 -0.309 0.000 1.044 70 D HN 0.765 nan 8.370 nan 0.000 0.487 71 Y N -1.009 119.172 120.300 -0.200 0.000 2.585 71 Y HA 0.289 4.840 4.550 0.002 0.000 0.272 71 Y C 1.898 177.637 175.900 -0.267 0.000 1.119 71 Y CA 0.468 58.367 58.100 -0.336 0.000 1.255 71 Y CB 0.864 38.835 38.460 -0.815 0.000 1.284 71 Y HN 0.077 nan 8.280 nan 0.000 0.499 72 G N 0.878 109.648 108.800 -0.051 0.000 3.329 72 G HA2 -0.487 3.474 3.960 0.002 0.000 0.220 72 G HA3 -0.487 3.474 3.960 0.002 0.000 0.220 72 G C 1.169 176.098 174.900 0.049 0.000 1.358 72 G CA 0.791 45.960 45.100 0.116 0.000 0.856 72 G HN 0.487 nan 8.290 nan 0.000 0.551 73 Y N 1.393 121.744 120.300 0.086 0.000 2.483 73 Y HA 0.233 4.784 4.550 0.002 0.000 0.291 73 Y C 1.987 177.821 175.900 -0.110 0.000 1.143 73 Y CA 1.293 59.388 58.100 -0.009 0.000 1.289 73 Y CB -0.564 37.913 38.460 0.028 0.000 0.983 73 Y HN 0.287 nan 8.280 nan 0.000 0.556 74 N N 0.788 119.362 118.700 -0.211 0.000 2.398 74 N HA 0.129 4.870 4.740 0.002 0.000 0.188 74 N C -0.346 175.051 175.510 -0.189 0.000 1.122 74 N CA 0.297 53.286 53.050 -0.101 0.000 0.866 74 N CB 0.107 38.495 38.487 -0.165 0.000 0.970 74 N HN 0.387 nan 8.380 nan 0.000 0.462 75 I N 1.193 121.521 120.570 -0.403 0.000 2.331 75 I HA 0.128 4.299 4.170 0.002 0.000 0.292 75 I C -0.222 175.427 176.117 -0.780 0.000 0.998 75 I CA -0.347 60.612 61.300 -0.569 0.000 1.267 75 I CB 0.801 38.286 38.000 -0.858 0.000 1.386 75 I HN -0.046 nan 8.210 nan 0.000 0.476 76 H N 6.036 124.894 119.070 -0.354 0.000 2.823 76 H HA 0.471 5.028 4.556 0.002 0.000 0.332 76 H C -0.922 174.218 175.328 -0.313 0.000 0.980 76 H CA -0.600 55.301 56.048 -0.245 0.000 1.286 76 H CB 2.074 31.757 29.762 -0.132 0.000 1.541 76 H HN 0.391 nan 8.280 nan 0.000 0.521 77 V N 0.813 120.578 119.914 -0.249 0.000 2.769 77 V HA 0.860 4.981 4.120 0.002 0.000 0.312 77 V C 0.520 176.561 176.094 -0.089 0.000 1.061 77 V CA -0.747 61.363 62.300 -0.317 0.000 0.931 77 V CB 1.712 33.041 31.823 -0.824 0.000 1.010 77 V HN 0.759 nan 8.190 nan 0.000 0.433 78 G N 1.707 110.503 108.800 -0.007 0.000 2.510 78 G HA2 0.448 4.410 3.960 0.002 0.000 0.280 78 G HA3 0.448 4.410 3.960 0.002 0.000 0.280 78 G C -0.194 174.721 174.900 0.025 0.000 1.386 78 G CA -0.666 44.457 45.100 0.040 0.000 1.047 78 G HN 0.827 nan 8.290 nan 0.000 0.527 79 E N 0.835 121.006 120.200 -0.049 0.000 2.442 79 E HA -0.034 4.318 4.350 0.002 0.000 0.262 79 E C 0.166 176.671 176.600 -0.159 0.000 1.004 79 E CA 0.124 56.451 56.400 -0.122 0.000 0.928 79 E CB 0.206 29.767 29.700 -0.230 0.000 0.937 79 E HN 0.452 nan 8.360 nan 0.000 0.446 80 N N 1.104 119.768 118.700 -0.059 0.000 2.740 80 N HA -0.250 4.491 4.740 0.002 0.000 0.248 80 N C -0.583 174.922 175.510 -0.009 0.000 1.062 80 N CA 0.498 53.526 53.050 -0.036 0.000 0.704 80 N CB -1.527 36.920 38.487 -0.066 0.000 0.968 80 N HN 0.392 nan 8.380 nan 0.000 0.547 81 F N 0.997 120.920 119.950 -0.046 0.000 2.538 81 F HA 0.406 4.935 4.527 0.002 0.000 0.371 81 F C 0.104 175.949 175.800 0.075 0.000 1.087 81 F CA -0.265 57.724 58.000 -0.018 0.000 1.250 81 F CB 0.302 39.301 39.000 -0.002 0.000 1.110 81 F HN 0.098 nan 8.300 nan 0.000 0.570 82 F N 8.709 128.117 119.950 -0.903 0.000 2.547 82 F HA 0.581 5.109 4.527 0.002 0.000 0.316 82 F C -1.387 173.935 175.800 -0.797 0.000 1.121 82 F CA -0.991 56.627 58.000 -0.637 0.000 0.911 82 F CB 1.402 40.209 39.000 -0.321 0.000 1.179 82 F HN 0.516 nan 8.300 nan 0.000 0.443 83 M N 6.288 125.012 119.600 -1.460 0.000 2.267 83 M HA 0.341 4.822 4.480 0.002 0.000 0.289 83 M C -1.436 174.179 176.300 -1.142 0.000 1.043 83 M CA -0.563 54.123 55.300 -1.022 0.000 0.928 83 M CB 1.278 33.627 32.600 -0.417 0.000 1.613 83 M HN 0.706 nan 8.290 nan 0.000 0.450 84 N N 1.956 120.163 118.700 -0.823 0.000 2.322 84 N HA 0.387 5.128 4.740 0.002 0.000 0.270 84 N C -0.949 174.418 175.510 -0.238 0.000 1.286 84 N CA -0.055 52.677 53.050 -0.530 0.000 0.948 84 N CB 0.455 38.873 38.487 -0.114 0.000 1.164 84 N HN 0.485 nan 8.380 nan 0.000 0.551 85 F N 0.957 120.935 119.950 0.046 0.000 2.629 85 F HA -0.027 4.502 4.527 0.002 0.000 0.369 85 F C 1.197 177.043 175.800 0.077 0.000 1.125 85 F CA 0.553 58.594 58.000 0.067 0.000 1.330 85 F CB -0.082 38.972 39.000 0.089 0.000 1.071 85 F HN 0.423 nan 8.300 nan 0.000 0.595 86 D N -0.045 120.529 120.400 0.289 0.000 2.835 86 D HA -0.132 4.509 4.640 0.002 0.000 0.230 86 D C 0.294 176.687 176.300 0.156 0.000 1.130 86 D CA 0.973 55.094 54.000 0.201 0.000 0.738 86 D CB -1.421 39.494 40.800 0.191 0.000 1.090 86 D HN 0.814 nan 8.370 nan 0.000 0.433 87 G N -0.805 108.081 108.800 0.144 0.000 2.476 87 G HA2 0.554 4.515 3.960 0.002 0.000 0.286 87 G HA3 0.554 4.515 3.960 0.002 0.000 0.286 87 G C -0.064 174.731 174.900 -0.174 0.000 1.177 87 G CA -0.379 44.769 45.100 0.080 0.000 0.870 87 G HN 0.159 nan 8.290 nan 0.000 0.528 88 V N 1.886 121.605 119.914 -0.325 0.000 2.638 88 V HA 0.429 4.550 4.120 0.002 0.000 0.306 88 V C -0.409 175.475 176.094 -0.351 0.000 1.052 88 V CA -0.496 61.491 62.300 -0.522 0.000 0.885 88 V CB 1.788 33.136 31.823 -0.792 0.000 0.999 88 V HN 0.641 nan 8.190 nan 0.000 0.424 89 I N 5.632 125.991 120.570 -0.352 0.000 2.448 89 I HA 0.380 4.551 4.170 0.002 0.000 0.281 89 I C -0.587 175.459 176.117 -0.119 0.000 1.027 89 I CA -0.363 60.844 61.300 -0.154 0.000 1.111 89 I CB 1.658 39.614 38.000 -0.075 0.000 1.236 89 I HN 0.363 nan 8.210 nan 0.000 0.452 90 L N 6.418 127.641 121.223 -0.001 0.000 2.334 90 L HA 0.185 4.526 4.340 0.002 0.000 0.286 90 L C 0.166 177.045 176.870 0.014 0.000 1.108 90 L CA -0.285 54.556 54.840 0.001 0.000 0.875 90 L CB -0.001 42.081 42.059 0.039 0.000 1.246 90 L HN 0.620 nan 8.230 nan 0.000 0.439 91 D N 2.857 123.254 120.400 -0.006 0.000 3.139 91 D HA 0.030 4.671 4.640 0.002 0.000 0.268 91 D C 1.112 177.435 176.300 0.039 0.000 1.322 91 D CA -0.402 53.589 54.000 -0.015 0.000 0.940 91 D CB 0.883 41.634 40.800 -0.081 0.000 1.050 91 D HN 0.172 nan 8.370 nan 0.000 0.503 92 V N -0.212 119.744 119.914 0.070 0.000 2.332 92 V HA -0.185 3.936 4.120 0.002 0.000 0.248 92 V C 1.327 177.335 176.094 -0.143 0.000 1.055 92 V CA 1.166 63.472 62.300 0.010 0.000 1.038 92 V CB -0.112 31.758 31.823 0.077 0.000 0.651 92 V HN 0.559 nan 8.190 nan 0.000 0.450 93 C N -1.164 118.091 119.300 -0.075 0.000 2.531 93 C HA 0.395 4.857 4.460 0.002 0.000 0.369 93 C C 0.451 175.415 174.990 -0.044 0.000 1.258 93 C CA -1.205 57.772 59.018 -0.068 0.000 1.876 93 C CB 1.109 28.825 27.740 -0.040 0.000 2.256 93 C HN 0.448 nan 8.230 nan 0.000 0.510 94 E N 0.544 120.733 120.200 -0.018 0.000 2.414 94 E HA 0.223 4.575 4.350 0.002 0.000 0.263 94 E C -1.070 175.529 176.600 -0.002 0.000 1.000 94 E CA 0.223 56.635 56.400 0.020 0.000 0.914 94 E CB 0.508 30.221 29.700 0.021 0.000 0.948 94 E HN 0.339 nan 8.360 nan 0.000 0.444 95 V N 5.037 124.948 119.914 -0.005 0.000 2.334 95 V HA 0.274 4.395 4.120 0.002 0.000 0.281 95 V C -0.008 176.065 176.094 -0.034 0.000 1.016 95 V CA -0.547 61.726 62.300 -0.045 0.000 0.832 95 V CB 1.053 32.818 31.823 -0.097 0.000 0.999 95 V HN 0.550 nan 8.190 nan 0.000 0.439 96 R N 5.402 125.881 120.500 -0.036 0.000 2.387 96 R HA 0.744 5.085 4.340 0.002 0.000 0.314 96 R C -1.193 175.068 176.300 -0.066 0.000 0.958 96 R CA -0.546 55.529 56.100 -0.042 0.000 0.846 96 R CB 2.186 32.447 30.300 -0.064 0.000 1.147 96 R HN 0.591 nan 8.270 nan 0.000 0.447 97 I N 1.510 122.032 120.570 -0.080 0.000 2.533 97 I HA 0.350 4.521 4.170 0.002 0.000 0.290 97 I C 0.726 176.816 176.117 -0.045 0.000 1.056 97 I CA -0.768 60.499 61.300 -0.054 0.000 1.057 97 I CB 2.242 40.218 38.000 -0.039 0.000 1.240 97 I HN 0.677 nan 8.210 nan 0.000 0.423 98 G N 3.961 112.717 108.800 -0.074 0.000 2.531 98 G HA2 0.247 4.209 3.960 0.002 0.000 0.253 98 G HA3 0.247 4.209 3.960 0.002 0.000 0.253 98 G C -0.479 174.518 174.900 0.162 0.000 1.439 98 G CA -0.364 44.691 45.100 -0.075 0.000 1.056 98 G HN 0.534 nan 8.290 nan 0.000 0.555 99 D N -0.256 120.389 120.400 0.408 0.000 2.329 99 D HA 0.233 4.874 4.640 0.002 0.000 0.246 99 D C 0.122 176.493 176.300 0.118 0.000 1.111 99 D CA 0.042 54.107 54.000 0.109 0.000 0.941 99 D CB 0.311 41.073 40.800 -0.063 0.000 1.169 99 D HN 0.487 nan 8.370 nan 0.000 0.441 100 H N -1.715 117.405 119.070 0.084 0.000 2.770 100 H HA -0.191 4.366 4.556 0.002 0.000 0.309 100 H C -0.030 175.271 175.328 -0.045 0.000 1.206 100 H CA 0.132 56.156 56.048 -0.039 0.000 1.147 100 H CB -1.708 28.085 29.762 0.053 0.000 1.422 100 H HN 0.265 nan 8.280 nan 0.000 0.420 101 C N 1.379 120.706 119.300 0.045 0.000 2.514 101 C HA 0.463 4.924 4.460 0.002 0.000 0.392 101 C C 0.547 175.449 174.990 -0.147 0.000 1.294 101 C CA -0.340 58.737 59.018 0.097 0.000 1.957 101 C CB -0.982 26.901 27.740 0.238 0.000 2.541 101 C HN 0.339 nan 8.230 nan 0.000 0.569 102 F N 6.725 126.766 119.950 0.152 0.000 2.375 102 F HA 0.569 5.097 4.527 0.002 0.000 0.361 102 F C 0.412 176.372 175.800 0.267 0.000 1.117 102 F CA -0.397 57.718 58.000 0.193 0.000 1.037 102 F CB 0.728 39.775 39.000 0.078 0.000 1.192 102 F HN 0.322 nan 8.300 nan 0.000 0.452 103 I N 2.901 123.639 120.570 0.280 0.000 2.378 103 I HA 0.457 4.628 4.170 0.002 0.000 0.291 103 I C 0.766 177.002 176.117 0.198 0.000 0.992 103 I CA -0.725 60.686 61.300 0.185 0.000 1.154 103 I CB 1.524 39.536 38.000 0.019 0.000 1.315 103 I HN 0.655 nan 8.210 nan 0.000 0.448 104 G N 6.449 115.400 108.800 0.250 0.000 2.611 104 G HA2 0.392 4.354 3.960 0.002 0.000 0.273 104 G HA3 0.392 4.354 3.960 0.002 0.000 0.273 104 G C -2.635 172.353 174.900 0.146 0.000 1.305 104 G CA -0.832 44.412 45.100 0.239 0.000 1.010 104 G HN 0.340 nan 8.290 nan 0.000 0.509 105 P HA 0.261 nan 4.420 nan 0.000 0.279 105 P C 0.589 177.990 177.300 0.168 0.000 1.252 105 P CA 0.781 63.998 63.100 0.194 0.000 0.811 105 P CB 1.159 33.050 31.700 0.318 0.000 1.035 106 G N 0.286 109.196 108.800 0.183 0.000 2.179 106 G HA2 -0.196 3.765 3.960 0.002 0.000 0.257 106 G HA3 -0.196 3.765 3.960 0.002 0.000 0.257 106 G C -0.035 174.979 174.900 0.191 0.000 1.010 106 G CA -0.079 45.128 45.100 0.177 0.000 0.736 106 G HN 0.507 nan 8.290 nan 0.000 0.513 107 V N 1.394 121.419 119.914 0.186 0.000 2.498 107 V HA 0.356 4.478 4.120 0.002 0.000 0.279 107 V C 0.617 176.849 176.094 0.230 0.000 1.048 107 V CA -0.391 61.997 62.300 0.147 0.000 0.967 107 V CB 1.055 32.932 31.823 0.089 0.000 0.988 107 V HN 0.414 nan 8.190 nan 0.000 0.473 108 H N 5.280 124.263 119.070 -0.146 0.000 2.466 108 H HA 0.557 5.114 4.556 0.002 0.000 0.338 108 H C -0.788 174.250 175.328 -0.483 0.000 1.091 108 H CA -0.684 55.188 56.048 -0.293 0.000 1.207 108 H CB 2.070 31.609 29.762 -0.371 0.000 1.466 108 H HN 0.452 nan 8.280 nan 0.000 0.493 109 I N 4.256 124.652 120.570 -0.290 0.000 2.418 109 I HA 0.160 4.331 4.170 0.002 0.000 0.287 109 I C -1.161 174.898 176.117 -0.096 0.000 1.008 109 I CA -0.740 60.421 61.300 -0.231 0.000 1.104 109 I CB 0.988 38.942 38.000 -0.076 0.000 1.264 109 I HN 0.419 nan 8.210 nan 0.000 0.438 110 Y N 3.376 123.671 120.300 -0.008 0.000 2.393 110 Y HA 0.363 4.914 4.550 0.002 0.000 0.341 110 Y C 1.195 177.073 175.900 -0.036 0.000 0.988 110 Y CA -1.614 56.471 58.100 -0.026 0.000 1.078 110 Y CB 1.831 40.285 38.460 -0.011 0.000 1.203 110 Y HN 0.611 nan 8.280 nan 0.000 0.453 111 T N -1.974 112.652 114.554 0.119 0.000 2.971 111 T HA 0.496 4.847 4.350 0.002 0.000 0.252 111 T C 0.759 175.450 174.700 -0.016 0.000 1.022 111 T CA 0.222 62.343 62.100 0.036 0.000 0.980 111 T CB -0.032 68.841 68.868 0.008 0.000 1.044 111 T HN 0.590 nan 8.240 nan 0.000 0.501 112 A N 1.277 124.083 122.820 -0.022 0.000 2.440 112 A HA 0.627 4.948 4.320 0.002 0.000 0.251 112 A C 0.294 177.752 177.584 -0.209 0.000 1.089 112 A CA -0.086 51.889 52.037 -0.104 0.000 0.779 112 A CB 0.242 19.192 19.000 -0.084 0.000 1.022 112 A HN 0.405 nan 8.150 nan 0.000 0.492 113 T N 1.105 115.432 114.554 -0.379 0.000 2.792 113 T HA 0.550 4.901 4.350 0.002 0.000 0.303 113 T C -1.257 173.082 174.700 -0.603 0.000 1.310 113 T CA -0.617 61.221 62.100 -0.438 0.000 1.007 113 T CB 0.942 69.521 68.868 -0.481 0.000 1.335 113 T HN 0.736 nan 8.240 nan 0.000 0.504 114 H N 0.725 119.659 119.070 -0.226 0.000 2.731 114 H HA 0.438 4.995 4.556 0.002 0.000 0.368 114 H C -2.439 172.945 175.328 0.092 0.000 1.168 114 H CA -1.688 54.327 56.048 -0.056 0.000 1.181 114 H CB 1.788 31.524 29.762 -0.042 0.000 1.743 114 H HN 0.386 nan 8.280 nan 0.000 0.547 115 P HA 0.014 nan 4.420 nan 0.000 0.265 115 P C 0.994 178.394 177.300 0.166 0.000 1.193 115 P CA 0.078 63.340 63.100 0.270 0.000 0.765 115 P CB 0.979 32.795 31.700 0.193 0.000 0.823 116 L N 0.975 122.278 121.223 0.133 0.000 2.072 116 L HA -0.078 4.263 4.340 0.002 0.000 0.205 116 L C 0.990 177.894 176.870 0.058 0.000 1.079 116 L CA 0.959 55.847 54.840 0.080 0.000 0.752 116 L CB -0.481 41.621 42.059 0.072 0.000 0.906 116 L HN 0.441 nan 8.230 nan 0.000 0.436 117 D N -0.190 120.252 120.400 0.071 0.000 2.450 117 D HA -0.025 4.616 4.640 0.002 0.000 0.247 117 D C -1.613 174.715 176.300 0.046 0.000 1.162 117 D CA -1.074 52.966 54.000 0.065 0.000 0.879 117 D CB 1.249 42.100 40.800 0.085 0.000 1.163 117 D HN -0.105 nan 8.370 nan 0.000 0.472 118 P HA -0.164 nan 4.420 nan 0.000 0.215 118 P C 0.496 177.723 177.300 -0.122 0.000 1.153 118 P CA 1.398 64.444 63.100 -0.090 0.000 0.853 118 P CB 0.107 31.705 31.700 -0.169 0.000 0.788 119 H N -0.446 118.630 119.070 0.011 0.000 2.293 119 H HA -0.096 4.462 4.556 0.002 0.000 0.300 119 H C 2.029 177.367 175.328 0.016 0.000 1.082 119 H CA 1.580 57.634 56.048 0.010 0.000 1.308 119 H CB -0.549 29.218 29.762 0.008 0.000 1.375 119 H HN 0.244 nan 8.280 nan 0.000 0.495 120 E N 0.375 120.661 120.200 0.144 0.000 2.058 120 E HA -0.219 4.132 4.350 0.002 0.000 0.194 120 E C 2.285 178.935 176.600 0.084 0.000 0.997 120 E CA 0.890 57.348 56.400 0.096 0.000 0.801 120 E CB -0.043 29.708 29.700 0.086 0.000 0.746 120 E HN 0.328 nan 8.360 nan 0.000 0.450 121 R N 1.111 121.657 120.500 0.077 0.000 2.096 121 R HA -0.123 4.218 4.340 0.002 0.000 0.235 121 R C 2.049 178.373 176.300 0.041 0.000 1.127 121 R CA 1.240 57.387 56.100 0.078 0.000 0.968 121 R CB -0.192 30.133 30.300 0.042 0.000 0.861 121 R HN 0.154 nan 8.270 nan 0.000 0.440 122 N N 0.511 119.217 118.700 0.011 0.000 2.519 122 N HA -0.126 4.615 4.740 0.002 0.000 0.186 122 N C 1.331 176.852 175.510 0.019 0.000 1.062 122 N CA 1.169 54.218 53.050 -0.003 0.000 0.910 122 N CB 0.058 38.529 38.487 -0.026 0.000 0.958 122 N HN 0.344 nan 8.380 nan 0.000 0.445 123 S N -0.516 115.206 115.700 0.037 0.000 2.469 123 S HA -0.017 4.455 4.470 0.002 0.000 0.238 123 S C 1.608 176.221 174.600 0.022 0.000 0.998 123 S CA 1.196 59.415 58.200 0.031 0.000 0.957 123 S CB -0.401 62.821 63.200 0.036 0.000 0.764 123 S HN 0.438 nan 8.310 nan 0.000 0.514 124 G N 0.584 109.402 108.800 0.030 0.000 2.184 124 G HA2 -0.249 3.712 3.960 0.002 0.000 0.264 124 G HA3 -0.249 3.712 3.960 0.002 0.000 0.264 124 G C -0.019 174.881 174.900 0.001 0.000 0.975 124 G CA 0.514 45.630 45.100 0.027 0.000 0.642 124 G HN 0.584 nan 8.290 nan 0.000 0.536 125 L N 0.135 121.354 121.223 -0.006 0.000 2.375 125 L HA 0.705 5.046 4.340 0.002 0.000 0.271 125 L C 0.657 177.467 176.870 -0.101 0.000 1.107 125 L CA -0.520 54.270 54.840 -0.083 0.000 0.806 125 L CB 1.086 43.123 42.059 -0.036 0.000 1.146 125 L HN 0.223 nan 8.230 nan 0.000 0.447 126 E N 0.424 120.434 120.200 -0.316 0.000 2.393 126 E HA 0.572 4.923 4.350 0.002 0.000 0.265 126 E C -1.674 174.918 176.600 -0.014 0.000 0.941 126 E CA -0.640 55.575 56.400 -0.309 0.000 0.801 126 E CB 2.697 32.055 29.700 -0.570 0.000 1.313 126 E HN 0.454 nan 8.360 nan 0.000 0.435 127 Y N -2.131 118.145 120.300 -0.039 0.000 2.896 127 Y HA 0.842 5.393 4.550 0.002 0.000 0.317 127 Y C -0.506 175.479 175.900 0.143 0.000 1.444 127 Y CA -1.110 57.107 58.100 0.193 0.000 1.084 127 Y CB 0.920 39.446 38.460 0.110 0.000 1.382 127 Y HN 0.529 nan 8.280 nan 0.000 0.471 128 G N 0.334 109.239 108.800 0.175 0.000 2.660 128 G HA2 0.663 4.625 3.960 0.002 0.000 0.294 128 G HA3 0.663 4.625 3.960 0.002 0.000 0.294 128 G C -2.141 172.792 174.900 0.055 0.000 1.369 128 G CA -1.450 43.653 45.100 0.004 0.000 0.912 128 G HN 0.567 nan 8.290 nan 0.000 0.479 129 K N 1.827 122.227 120.400 0.001 0.000 2.507 129 K HA 0.453 4.774 4.320 0.002 0.000 0.251 129 K C -2.603 174.001 176.600 0.006 0.000 0.943 129 K CA -1.654 54.650 56.287 0.028 0.000 0.794 129 K CB 3.400 35.925 32.500 0.040 0.000 1.188 129 K HN 0.330 nan 8.250 nan 0.000 0.428 130 P HA 0.060 nan 4.420 nan 0.000 0.270 130 P C -0.621 176.675 177.300 -0.006 0.000 1.223 130 P CA -0.378 62.716 63.100 -0.009 0.000 0.785 130 P CB 0.830 32.520 31.700 -0.017 0.000 0.923 131 V N 1.835 121.742 119.914 -0.012 0.000 2.604 131 V HA 0.338 4.460 4.120 0.002 0.000 0.305 131 V C 0.097 176.177 176.094 -0.022 0.000 1.043 131 V CA -0.683 61.609 62.300 -0.013 0.000 0.888 131 V CB 2.282 34.096 31.823 -0.014 0.000 0.995 131 V HN 0.260 nan 8.190 nan 0.000 0.429 132 V N 6.100 126.001 119.914 -0.022 0.000 2.531 132 V HA 0.566 4.688 4.120 0.002 0.000 0.301 132 V C -0.544 175.533 176.094 -0.028 0.000 1.034 132 V CA -0.356 61.924 62.300 -0.032 0.000 0.865 132 V CB 1.866 33.669 31.823 -0.033 0.000 0.995 132 V HN 0.692 nan 8.190 nan 0.000 0.424 133 I N 3.575 124.124 120.570 -0.035 0.000 2.436 133 I HA 0.582 4.753 4.170 0.002 0.000 0.289 133 I C 1.010 177.091 176.117 -0.061 0.000 1.010 133 I CA -0.344 60.946 61.300 -0.017 0.000 1.098 133 I CB 2.042 40.056 38.000 0.023 0.000 1.266 133 I HN 0.713 nan 8.210 nan 0.000 0.434 134 G N 4.299 113.067 108.800 -0.054 0.000 2.529 134 G HA2 0.151 4.112 3.960 0.002 0.000 0.277 134 G HA3 0.151 4.112 3.960 0.002 0.000 0.277 134 G C -0.107 174.705 174.900 -0.146 0.000 1.383 134 G CA -0.344 44.677 45.100 -0.132 0.000 1.050 134 G HN 0.558 nan 8.290 nan 0.000 0.526 135 H N 0.430 119.560 119.070 0.101 0.000 2.562 135 H HA 0.142 4.699 4.556 0.002 0.000 0.352 135 H C 0.434 175.858 175.328 0.161 0.000 1.125 135 H CA 0.129 56.253 56.048 0.128 0.000 1.379 135 H CB 0.749 30.583 29.762 0.119 0.000 1.464 135 H HN 0.579 nan 8.280 nan 0.000 0.563 136 N N 0.042 118.945 118.700 0.338 0.000 2.740 136 N HA -0.174 4.567 4.740 0.002 0.000 0.248 136 N C -0.689 174.995 175.510 0.289 0.000 1.062 136 N CA 0.320 53.556 53.050 0.310 0.000 0.704 136 N CB -1.737 36.897 38.487 0.244 0.000 0.968 136 N HN 0.163 nan 8.380 nan 0.000 0.547 137 V N 0.330 120.416 119.914 0.287 0.000 2.481 137 V HA 0.423 4.544 4.120 0.002 0.000 0.286 137 V C 0.202 176.542 176.094 0.410 0.000 1.042 137 V CA -0.692 61.775 62.300 0.278 0.000 0.928 137 V CB 1.694 33.631 31.823 0.189 0.000 0.986 137 V HN 0.373 nan 8.190 nan 0.000 0.462 138 W N 6.908 128.303 121.300 0.158 0.000 2.361 138 W HA 0.656 5.318 4.660 0.003 0.000 0.314 138 W C -0.947 175.633 176.519 0.101 0.000 1.041 138 W CA -1.870 55.571 57.345 0.161 0.000 1.241 138 W CB 0.940 30.445 29.460 0.075 0.000 1.279 138 W HN 0.386 nan 8.180 nan 0.000 0.436 139 I N 7.113 127.864 120.570 0.301 0.000 2.328 139 I HA 0.330 4.501 4.170 0.002 0.000 0.287 139 I C 1.272 177.370 176.117 -0.031 0.000 1.012 139 I CA -0.811 60.511 61.300 0.036 0.000 1.195 139 I CB 0.663 38.719 38.000 0.093 0.000 1.350 139 I HN 0.582 nan 8.210 nan 0.000 0.464 140 G N 4.191 112.802 108.800 -0.316 0.000 2.614 140 G HA2 0.321 4.282 3.960 0.002 0.000 0.239 140 G HA3 0.321 4.282 3.960 0.002 0.000 0.239 140 G C 0.512 175.394 174.900 -0.029 0.000 1.240 140 G CA -0.315 44.637 45.100 -0.246 0.000 0.842 140 G HN 0.752 nan 8.290 nan 0.000 0.584 141 G N -0.561 108.271 108.800 0.054 0.000 2.491 141 G HA2 0.364 4.325 3.960 0.002 0.000 0.238 141 G HA3 0.364 4.325 3.960 0.002 0.000 0.238 141 G C 0.848 175.763 174.900 0.025 0.000 1.277 141 G CA -0.206 44.943 45.100 0.081 0.000 0.851 141 G HN 0.757 nan 8.290 nan 0.000 0.573 142 R N -1.333 119.184 120.500 0.028 0.000 3.963 142 R HA -0.172 4.170 4.340 0.002 0.000 0.394 142 R C 0.924 177.192 176.300 -0.055 0.000 1.131 142 R CA 0.893 56.982 56.100 -0.018 0.000 1.059 142 R CB -2.238 28.051 30.300 -0.019 0.000 1.614 142 R HN 1.201 nan 8.270 nan 0.000 0.546 143 A N 0.644 123.435 122.820 -0.049 0.000 2.366 143 A HA 0.507 4.828 4.320 0.002 0.000 0.249 143 A C 0.468 177.996 177.584 -0.093 0.000 1.084 143 A CA -0.033 51.959 52.037 -0.075 0.000 0.794 143 A CB 0.877 19.830 19.000 -0.078 0.000 1.034 143 A HN 0.030 nan 8.150 nan 0.000 0.491 144 V N 3.057 122.901 119.914 -0.117 0.000 2.487 144 V HA 0.337 4.459 4.120 0.002 0.000 0.298 144 V C -0.698 175.299 176.094 -0.163 0.000 1.028 144 V CA -0.498 61.692 62.300 -0.183 0.000 0.860 144 V CB 1.455 33.184 31.823 -0.158 0.000 0.991 144 V HN 0.651 nan 8.190 nan 0.000 0.427 145 I N 4.479 124.921 120.570 -0.213 0.000 2.355 145 I HA 0.420 4.591 4.170 0.002 0.000 0.288 145 I C 0.267 176.308 176.117 -0.126 0.000 0.999 145 I CA -0.574 60.649 61.300 -0.129 0.000 1.163 145 I CB 1.198 39.144 38.000 -0.090 0.000 1.316 145 I HN 0.565 nan 8.210 nan 0.000 0.454 146 N N 7.357 126.036 118.700 -0.036 0.000 2.445 146 N HA 0.352 5.093 4.740 0.002 0.000 0.264 146 N C -2.417 173.122 175.510 0.049 0.000 1.227 146 N CA -1.220 51.858 53.050 0.048 0.000 0.963 146 N CB 0.784 39.307 38.487 0.059 0.000 1.188 146 N HN 0.206 nan 8.380 nan 0.000 0.491 147 P HA 0.072 nan 4.420 nan 0.000 0.266 147 P C 0.600 177.915 177.300 0.025 0.000 1.195 147 P CA 0.560 63.682 63.100 0.037 0.000 0.768 147 P CB 0.344 32.045 31.700 0.002 0.000 0.838 148 G N 0.857 109.668 108.800 0.018 0.000 2.162 148 G HA2 -0.209 3.753 3.960 0.002 0.000 0.260 148 G HA3 -0.209 3.753 3.960 0.002 0.000 0.260 148 G C 0.095 175.004 174.900 0.014 0.000 0.976 148 G CA -0.192 44.920 45.100 0.019 0.000 0.655 148 G HN 0.523 nan 8.290 nan 0.000 0.533 149 V N 1.117 121.036 119.914 0.009 0.000 2.583 149 V HA 0.593 4.715 4.120 0.002 0.000 0.287 149 V C 0.765 176.860 176.094 0.000 0.000 1.051 149 V CA 0.461 62.763 62.300 0.004 0.000 1.010 149 V CB 1.628 33.450 31.823 -0.002 0.000 0.988 149 V HN 0.296 nan 8.190 nan 0.000 0.478 150 T N 6.196 120.752 114.554 0.003 0.000 2.829 150 T HA 0.638 4.989 4.350 0.002 0.000 0.280 150 T C -0.384 174.319 174.700 0.005 0.000 0.999 150 T CA -0.191 61.910 62.100 0.001 0.000 0.983 150 T CB 1.027 69.897 68.868 0.004 0.000 0.968 150 T HN 0.379 nan 8.240 nan 0.000 0.446 151 I N 2.501 123.073 120.570 0.004 0.000 2.389 151 I HA 0.439 4.610 4.170 0.002 0.000 0.288 151 I C 1.102 177.232 176.117 0.022 0.000 0.999 151 I CA -0.841 60.466 61.300 0.012 0.000 1.129 151 I CB 1.561 39.569 38.000 0.013 0.000 1.288 151 I HN 0.702 nan 8.210 nan 0.000 0.444 152 G N 4.183 113.006 108.800 0.039 0.000 2.667 152 G HA2 0.100 4.061 3.960 0.002 0.000 0.250 152 G HA3 0.100 4.061 3.960 0.002 0.000 0.250 152 G C -0.284 174.659 174.900 0.073 0.000 1.212 152 G CA -0.422 44.713 45.100 0.058 0.000 0.874 152 G HN 0.532 nan 8.290 nan 0.000 0.561 153 D N 0.402 120.857 120.400 0.091 0.000 2.449 153 D HA 0.020 4.661 4.640 0.002 0.000 0.236 153 D C 0.931 177.313 176.300 0.137 0.000 1.149 153 D CA 0.434 54.510 54.000 0.126 0.000 0.878 153 D CB 0.421 41.315 40.800 0.157 0.000 1.198 153 D HN 0.443 nan 8.370 nan 0.000 0.446 154 N N -1.214 117.581 118.700 0.158 0.000 2.778 154 N HA -0.207 4.534 4.740 0.002 0.000 0.249 154 N C -0.192 175.404 175.510 0.143 0.000 1.069 154 N CA 1.087 54.231 53.050 0.158 0.000 0.831 154 N CB -1.512 37.060 38.487 0.141 0.000 1.142 154 N HN 0.507 nan 8.380 nan 0.000 0.573 155 A N 0.239 123.132 122.820 0.121 0.000 2.332 155 A HA 0.588 4.909 4.320 0.002 0.000 0.258 155 A C 0.471 178.109 177.584 0.090 0.000 1.087 155 A CA -0.072 52.010 52.037 0.075 0.000 0.802 155 A CB 0.996 20.018 19.000 0.037 0.000 1.042 155 A HN 0.065 nan 8.150 nan 0.000 0.489 156 V N 3.037 122.963 119.914 0.021 0.000 2.483 156 V HA 0.297 4.418 4.120 0.002 0.000 0.297 156 V C -0.863 175.137 176.094 -0.157 0.000 1.027 156 V CA -0.506 61.777 62.300 -0.028 0.000 0.855 156 V CB 1.492 33.313 31.823 -0.004 0.000 0.995 156 V HN 0.662 nan 8.190 nan 0.000 0.424 157 I N 4.277 124.717 120.570 -0.216 0.000 2.312 157 I HA 0.534 4.705 4.170 0.002 0.000 0.290 157 I C 0.824 176.729 176.117 -0.353 0.000 1.008 157 I CA -0.568 60.599 61.300 -0.223 0.000 1.226 157 I CB 1.085 38.999 38.000 -0.143 0.000 1.371 157 I HN 0.690 nan 8.210 nan 0.000 0.468 158 A N 5.332 127.972 122.820 -0.298 0.000 2.466 158 A HA 0.356 4.677 4.320 0.002 0.000 0.238 158 A C 0.848 178.284 177.584 -0.247 0.000 1.074 158 A CA -0.230 51.620 52.037 -0.311 0.000 0.774 158 A CB 0.012 18.885 19.000 -0.211 0.000 1.015 158 A HN 0.852 nan 8.150 nan 0.000 0.498 159 S N 0.928 116.493 115.700 -0.226 0.000 2.563 159 S HA 0.409 4.880 4.470 0.002 0.000 0.284 159 S C 1.288 175.829 174.600 -0.098 0.000 1.331 159 S CA 0.190 58.310 58.200 -0.133 0.000 1.047 159 S CB 0.491 63.645 63.200 -0.077 0.000 0.859 159 S HN 2.559 nan 8.310 nan 0.000 0.514 160 G N 0.986 109.742 108.800 -0.074 0.000 2.189 160 G HA2 -0.104 3.857 3.960 0.002 0.000 0.267 160 G HA3 -0.104 3.857 3.960 0.002 0.000 0.267 160 G C 0.342 175.197 174.900 -0.075 0.000 0.975 160 G CA 0.167 45.227 45.100 -0.066 0.000 0.644 160 G HN 1.725 nan 8.290 nan 0.000 0.537 161 A N -0.314 122.451 122.820 -0.091 0.000 2.425 161 A HA 0.622 4.943 4.320 0.002 0.000 0.249 161 A C 0.401 177.938 177.584 -0.077 0.000 1.084 161 A CA 0.412 52.396 52.037 -0.088 0.000 0.781 161 A CB 1.027 19.963 19.000 -0.107 0.000 1.019 161 A HN 1.110 nan 8.150 nan 0.000 0.490 162 V N 4.248 124.124 119.914 -0.063 0.000 2.311 162 V HA 0.217 4.338 4.120 0.002 0.000 0.275 162 V C -0.172 175.895 176.094 -0.045 0.000 1.022 162 V CA -0.397 61.872 62.300 -0.052 0.000 0.830 162 V CB 1.101 32.904 31.823 -0.035 0.000 1.012 162 V HN 0.591 nan 8.190 nan 0.000 0.452 163 V N 5.207 125.091 119.914 -0.050 0.000 2.368 163 V HA 0.216 4.337 4.120 0.002 0.000 0.266 163 V C 1.321 177.401 176.094 -0.023 0.000 1.045 163 V CA 0.424 62.698 62.300 -0.043 0.000 0.899 163 V CB 1.144 32.937 31.823 -0.050 0.000 1.006 163 V HN 1.016 nan 8.190 nan 0.000 0.470 164 T N 1.167 115.713 114.554 -0.014 0.000 3.001 164 T HA 0.235 4.586 4.350 0.002 0.000 0.251 164 T C 0.429 175.132 174.700 0.005 0.000 1.040 164 T CA -0.088 62.013 62.100 0.002 0.000 0.985 164 T CB 0.153 69.025 68.868 0.006 0.000 1.011 164 T HN 0.666 nan 8.240 nan 0.000 0.509 165 K N 0.134 120.533 120.400 -0.002 0.000 2.469 165 K HA 0.546 4.867 4.320 0.002 0.000 0.268 165 K C -1.815 174.785 176.600 -0.000 0.000 1.027 165 K CA -0.983 55.307 56.287 0.004 0.000 0.893 165 K CB 0.874 33.379 32.500 0.007 0.000 1.460 165 K HN -0.232 nan 8.250 nan 0.000 0.449 166 D N 0.852 121.257 120.400 0.008 0.000 2.449 166 D HA 0.127 4.769 4.640 0.002 0.000 0.236 166 D C -0.523 175.780 176.300 0.004 0.000 1.149 166 D CA -0.006 54.000 54.000 0.010 0.000 0.878 166 D CB 0.937 41.750 40.800 0.022 0.000 1.198 166 D HN 0.258 nan 8.370 nan 0.000 0.446 167 V N 3.990 123.904 119.914 0.000 0.000 2.409 167 V HA 0.275 4.396 4.120 0.002 0.000 0.291 167 V C -2.085 174.020 176.094 0.017 0.000 1.020 167 V CA -1.654 60.636 62.300 -0.017 0.000 0.848 167 V CB 1.682 33.484 31.823 -0.036 0.000 0.990 167 V HN 0.415 nan 8.190 nan 0.000 0.430 168 P HA 0.187 nan 4.420 nan 0.000 0.269 168 P C -0.126 177.254 177.300 0.134 0.000 1.215 168 P CA -0.010 63.172 63.100 0.136 0.000 0.780 168 P CB 0.503 32.387 31.700 0.307 0.000 0.898 169 A N 2.931 125.846 122.820 0.158 0.000 2.561 169 A HA 0.016 4.337 4.320 0.002 0.000 0.234 169 A C 0.953 178.676 177.584 0.231 0.000 1.055 169 A CA 0.305 52.437 52.037 0.158 0.000 0.756 169 A CB -0.863 18.220 19.000 0.139 0.000 0.986 169 A HN 0.776 nan 8.150 nan 0.000 0.505 170 N N -1.837 116.973 118.700 0.184 0.000 2.828 170 N HA -0.196 4.546 4.740 0.002 0.000 0.248 170 N C 0.103 175.740 175.510 0.210 0.000 1.044 170 N CA 1.301 54.483 53.050 0.221 0.000 0.851 170 N CB -1.798 36.850 38.487 0.269 0.000 1.136 170 N HN 1.285 nan 8.380 nan 0.000 0.572 171 A N 0.230 123.054 122.820 0.006 0.000 2.303 171 A HA 0.664 4.985 4.320 0.002 0.000 0.317 171 A C 0.425 177.870 177.584 -0.231 0.000 1.149 171 A CA -0.401 51.414 52.037 -0.370 0.000 0.822 171 A CB 1.357 19.976 19.000 -0.636 0.000 1.131 171 A HN 0.012 nan 8.150 nan 0.000 0.493 172 V N 3.025 122.769 119.914 -0.282 0.000 2.370 172 V HA 0.489 4.611 4.120 0.002 0.000 0.279 172 V C 0.235 176.182 176.094 -0.246 0.000 1.029 172 V CA -0.322 61.856 62.300 -0.203 0.000 0.870 172 V CB 0.884 32.616 31.823 -0.152 0.000 0.984 172 V HN 0.927 nan 8.190 nan 0.000 0.451 173 V N 2.347 122.139 119.914 -0.202 0.000 2.815 173 V HA 1.138 5.259 4.120 0.002 0.000 0.314 173 V C 0.110 176.109 176.094 -0.157 0.000 1.064 173 V CA -0.178 62.013 62.300 -0.182 0.000 0.952 173 V CB 1.697 33.425 31.823 -0.158 0.000 1.020 173 V HN 1.054 nan 8.190 nan 0.000 0.439 174 G N -0.212 108.509 108.800 -0.132 0.000 2.623 174 G HA2 0.866 4.827 3.960 0.002 0.000 0.290 174 G HA3 0.866 4.827 3.960 0.002 0.000 0.290 174 G C -0.202 174.644 174.900 -0.089 0.000 1.437 174 G CA 0.135 45.166 45.100 -0.116 0.000 0.798 174 G HN 2.350 nan 8.290 nan 0.000 0.488 175 G N -0.120 108.634 108.800 -0.077 0.000 2.549 175 G HA2 0.362 4.324 3.960 0.002 0.000 0.404 175 G HA3 0.362 4.324 3.960 0.002 0.000 0.404 175 G C -0.932 173.937 174.900 -0.052 0.000 1.292 175 G CA 0.100 45.165 45.100 -0.058 0.000 0.935 175 G HN 1.981 nan 8.290 nan 0.000 0.512 176 N N 1.001 119.678 118.700 -0.039 0.000 2.594 176 N HA 0.526 5.267 4.740 0.002 0.000 0.280 176 N C -2.149 173.347 175.510 -0.023 0.000 1.156 176 N CA -0.927 52.104 53.050 -0.032 0.000 0.831 176 N CB 1.350 39.819 38.487 -0.031 0.000 1.379 176 N HN 0.694 nan 8.380 nan 0.000 0.536 177 P HA 0.312 nan 4.420 nan 0.000 0.271 177 P C -0.361 176.918 177.300 -0.035 0.000 1.216 177 P CA -0.474 62.612 63.100 -0.023 0.000 0.776 177 P CB 0.717 32.408 31.700 -0.014 0.000 0.881 178 A N 3.440 126.234 122.820 -0.045 0.000 2.540 178 A HA 0.298 4.620 4.320 0.002 0.000 0.239 178 A C 0.650 178.197 177.584 -0.062 0.000 1.061 178 A CA 0.125 52.124 52.037 -0.062 0.000 0.758 178 A CB -0.203 18.753 19.000 -0.074 0.000 0.991 178 A HN 0.706 nan 8.150 nan 0.000 0.502 179 K N 1.093 121.448 120.400 -0.075 0.000 2.444 179 K HA 0.656 4.978 4.320 0.002 0.000 0.252 179 K C -1.188 175.335 176.600 -0.129 0.000 0.993 179 K CA -0.951 55.287 56.287 -0.081 0.000 0.847 179 K CB 1.377 33.844 32.500 -0.056 0.000 1.340 179 K HN 0.230 nan 8.250 nan 0.000 0.446 180 V N 3.075 122.891 119.914 -0.164 0.000 2.493 180 V HA -0.037 4.084 4.120 0.002 0.000 0.292 180 V C 1.305 177.267 176.094 -0.220 0.000 1.016 180 V CA 0.296 62.425 62.300 -0.285 0.000 1.097 180 V CB -0.284 31.282 31.823 -0.428 0.000 0.947 180 V HN 0.836 nan 8.190 nan 0.000 0.479 181 I N 1.238 121.669 120.570 -0.230 0.000 4.187 181 I HA 0.499 4.670 4.170 0.002 0.000 0.326 181 I C 0.629 176.659 176.117 -0.145 0.000 1.302 181 I CA 0.231 61.440 61.300 -0.150 0.000 1.196 181 I CB 0.309 38.241 38.000 -0.113 0.000 1.095 181 I HN 0.502 nan 8.210 nan 0.000 0.411 182 K N 0.375 120.632 120.400 -0.238 0.000 2.578 182 K HA 0.374 4.696 4.320 0.002 0.000 0.269 182 K C -2.375 174.057 176.600 -0.281 0.000 0.941 182 K CA -0.520 55.678 56.287 -0.150 0.000 0.847 182 K CB 1.913 34.374 32.500 -0.065 0.000 1.397 182 K HN 0.089 nan 8.250 nan 0.000 0.422 183 W N 4.354 125.662 121.300 0.013 0.000 2.520 183 W HA 0.380 5.040 4.660 0.001 0.000 0.323 183 W C 0.876 177.408 176.519 0.022 0.000 1.062 183 W CA -0.647 56.709 57.345 0.017 0.000 1.215 183 W CB 1.059 30.528 29.460 0.015 0.000 1.340 183 W HN 0.482 nan 8.180 nan 0.000 0.516 184 L N 1.821 123.207 121.223 0.272 0.000 2.202 184 L HA 0.106 4.447 4.340 0.002 0.000 0.205 184 L C 1.305 178.276 176.870 0.168 0.000 1.083 184 L CA 0.922 55.869 54.840 0.177 0.000 0.790 184 L CB -0.435 41.707 42.059 0.138 0.000 0.942 184 L HN 0.249 nan 8.230 nan 0.000 0.452 185 K N 0.000 120.522 120.400 0.203 0.000 2.780 185 K HA 0.000 4.321 4.320 0.002 0.000 0.191 185 K CA 0.000 56.362 56.287 0.124 0.000 0.838 185 K CB 0.000 32.553 32.500 0.088 0.000 1.064 185 K HN 0.000 nan 8.250 nan 0.000 0.543