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_C 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 0.004 0.000 0.988 2 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 2 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 3 S N 0.278 115.982 115.700 0.008 0.000 2.600 3 S HA 0.119 4.575 4.470 -0.024 0.000 0.265 3 S C 0.935 175.558 174.600 0.039 0.000 1.325 3 S CA -0.379 57.834 58.200 0.021 0.000 1.002 3 S CB 0.868 64.076 63.200 0.012 0.000 0.921 3 S HN 0.559 nan 8.310 nan 0.000 0.554 4 E N 1.154 121.395 120.200 0.067 0.000 2.118 4 E HA -0.175 4.160 4.350 -0.024 0.000 0.195 4 E C 1.815 178.451 176.600 0.060 0.000 0.992 4 E CA 1.339 57.814 56.400 0.124 0.000 0.804 4 E CB -0.404 29.403 29.700 0.179 0.000 0.741 4 E HN 0.829 nan 8.360 nan 0.000 0.458 5 K N 1.122 121.527 120.400 0.008 0.000 2.057 5 K HA -0.180 4.126 4.320 -0.024 0.000 0.207 5 K C 1.923 178.470 176.600 -0.089 0.000 1.049 5 K CA 1.492 57.732 56.287 -0.077 0.000 0.931 5 K CB 0.035 32.505 32.500 -0.050 0.000 0.714 5 K HN 0.073 nan 8.250 nan 0.000 0.440 6 E N 0.523 120.701 120.200 -0.037 0.000 2.085 6 E HA -0.204 4.131 4.350 -0.024 0.000 0.194 6 E C 2.048 178.652 176.600 0.007 0.000 0.994 6 E CA 1.523 57.911 56.400 -0.021 0.000 0.801 6 E CB 0.031 29.727 29.700 -0.006 0.000 0.743 6 E HN 0.307 nan 8.360 nan 0.000 0.453 7 K N 0.553 120.975 120.400 0.037 0.000 2.026 7 K HA -0.145 4.160 4.320 -0.024 0.000 0.208 7 K C 2.252 178.888 176.600 0.059 0.000 1.048 7 K CA 1.364 57.723 56.287 0.120 0.000 0.929 7 K CB -0.208 32.388 32.500 0.161 0.000 0.713 7 K HN 0.129 nan 8.250 nan 0.000 0.439 8 M N 1.130 120.635 119.600 -0.157 0.000 2.073 8 M HA -0.239 4.227 4.480 -0.024 0.000 0.258 8 M C 1.925 178.059 176.300 -0.277 0.000 1.070 8 M CA 1.785 56.761 55.300 -0.540 0.000 1.103 8 M CB -0.157 31.768 32.600 -1.126 0.000 1.321 8 M HN 0.124 nan 8.290 nan 0.000 0.405 9 L N -0.099 121.005 121.223 -0.198 0.000 2.191 9 L HA -0.121 4.204 4.340 -0.024 0.000 0.212 9 L C 2.442 179.275 176.870 -0.062 0.000 1.103 9 L CA 0.924 55.693 54.840 -0.118 0.000 0.769 9 L CB -0.811 41.202 42.059 -0.077 0.000 0.908 9 L HN 0.431 nan 8.230 nan 0.000 0.438 10 A N -0.538 122.267 122.820 -0.025 0.000 2.238 10 A HA 0.308 4.614 4.320 -0.024 0.000 0.208 10 A C 1.761 179.263 177.584 -0.135 0.000 1.177 10 A CA 0.712 52.741 52.037 -0.014 0.000 0.804 10 A CB -0.339 18.740 19.000 0.132 0.000 0.823 10 A HN 0.509 nan 8.150 nan 0.000 0.482 11 G N -1.245 107.501 108.800 -0.090 0.000 2.157 11 G HA2 -0.218 3.728 3.960 -0.024 0.000 0.248 11 G HA3 -0.218 3.728 3.960 -0.024 0.000 0.248 11 G C 0.123 174.950 174.900 -0.121 0.000 0.979 11 G CA 0.310 45.365 45.100 -0.076 0.000 0.650 11 G HN 0.671 nan 8.290 nan 0.000 0.529 12 H N -0.495 118.623 119.070 0.080 0.000 2.508 12 H HA 0.454 4.996 4.556 -0.024 0.000 0.358 12 H C 1.274 176.711 175.328 0.181 0.000 1.212 12 H CA -0.397 55.690 56.048 0.065 0.000 1.356 12 H CB 0.755 30.540 29.762 0.038 0.000 1.525 12 H HN 0.149 nan 8.280 nan 0.000 0.578 13 L N 2.385 123.755 121.223 0.244 0.000 2.525 13 L HA -0.059 4.266 4.340 -0.024 0.000 0.278 13 L C -0.293 176.742 176.870 0.274 0.000 1.218 13 L CA 0.500 55.473 54.840 0.221 0.000 0.878 13 L CB -0.322 41.789 42.059 0.087 0.000 1.127 13 L HN 0.568 nan 8.230 nan 0.000 0.492 14 Y N 1.601 121.958 120.300 0.096 0.000 2.625 14 Y HA 0.436 4.972 4.550 -0.024 0.000 0.338 14 Y C -0.909 175.028 175.900 0.062 0.000 1.123 14 Y CA -1.571 56.570 58.100 0.070 0.000 1.046 14 Y CB 1.151 39.651 38.460 0.066 0.000 1.299 14 Y HN 0.402 nan 8.280 nan 0.000 0.464 15 N N 2.948 121.624 118.700 -0.039 0.000 2.462 15 N HA 0.346 5.071 4.740 -0.024 0.000 0.242 15 N C -2.270 173.256 175.510 0.026 0.000 1.010 15 N CA -2.384 50.611 53.050 -0.093 0.000 0.939 15 N CB 1.621 40.113 38.487 0.008 0.000 1.127 15 N HN 0.504 nan 8.380 nan 0.000 0.509 16 P HA -0.054 nan 4.420 nan 0.000 0.221 16 P C 0.581 177.962 177.300 0.135 0.000 1.145 16 P CA 0.812 64.006 63.100 0.156 0.000 0.795 16 P CB 0.309 32.039 31.700 0.050 0.000 0.775 17 A N -0.639 122.222 122.820 0.069 0.000 2.235 17 A HA -0.036 4.270 4.320 -0.024 0.000 0.208 17 A C 0.793 178.421 177.584 0.074 0.000 1.172 17 A CA 0.029 52.102 52.037 0.060 0.000 0.786 17 A CB -1.349 17.670 19.000 0.032 0.000 0.804 17 A HN 0.143 nan 8.150 nan 0.000 0.479 18 D N -0.255 120.205 120.400 0.101 0.000 2.583 18 D HA 0.054 4.680 4.640 -0.024 0.000 0.232 18 D C 1.127 177.485 176.300 0.096 0.000 1.128 18 D CA 0.209 54.270 54.000 0.101 0.000 0.859 18 D CB 0.310 41.191 40.800 0.135 0.000 1.169 18 D HN 0.248 nan 8.370 nan 0.000 0.481 19 L N 2.859 124.126 121.223 0.072 0.000 2.042 19 L HA -0.144 4.182 4.340 -0.024 0.000 0.210 19 L C 2.300 179.216 176.870 0.076 0.000 1.076 19 L CA 1.337 56.215 54.840 0.064 0.000 0.749 19 L CB -0.458 41.629 42.059 0.047 0.000 0.893 19 L HN 0.674 nan 8.230 nan 0.000 0.432 20 E N 0.514 120.761 120.200 0.079 0.000 2.072 20 E HA -0.207 4.129 4.350 -0.024 0.000 0.191 20 E C 2.375 179.056 176.600 0.135 0.000 0.985 20 E CA 0.917 57.368 56.400 0.086 0.000 0.801 20 E CB 0.037 29.776 29.700 0.064 0.000 0.750 20 E HN 0.465 nan 8.360 nan 0.000 0.452 21 L N 0.264 121.586 121.223 0.165 0.000 2.056 21 L HA -0.154 4.171 4.340 -0.024 0.000 0.207 21 L C 2.538 179.561 176.870 0.255 0.000 1.078 21 L CA 0.585 55.588 54.840 0.272 0.000 0.749 21 L CB -0.279 41.956 42.059 0.293 0.000 0.901 21 L HN 0.099 nan 8.230 nan 0.000 0.433 22 V N 0.262 120.271 119.914 0.157 0.000 2.287 22 V HA -0.343 3.762 4.120 -0.024 0.000 0.248 22 V C 2.576 178.715 176.094 0.076 0.000 1.053 22 V CA 2.079 64.436 62.300 0.095 0.000 1.027 22 V CB -0.547 31.317 31.823 0.069 0.000 0.646 22 V HN 0.457 nan 8.190 nan 0.000 0.447 23 K N 0.041 120.493 120.400 0.087 0.000 2.063 23 K HA -0.237 4.069 4.320 -0.024 0.000 0.208 23 K C 2.103 178.761 176.600 0.096 0.000 1.048 23 K CA 1.970 58.303 56.287 0.076 0.000 0.928 23 K CB -0.163 32.379 32.500 0.070 0.000 0.713 23 K HN 0.583 nan 8.250 nan 0.000 0.442 24 E N -0.013 120.283 120.200 0.161 0.000 2.110 24 E HA -0.172 4.164 4.350 -0.024 0.000 0.193 24 E C 2.213 178.882 176.600 0.116 0.000 0.988 24 E CA 0.947 57.490 56.400 0.237 0.000 0.804 24 E CB 0.032 30.006 29.700 0.457 0.000 0.745 24 E HN 0.294 nan 8.360 nan 0.000 0.458 25 R N 0.863 121.359 120.500 -0.007 0.000 2.075 25 R HA -0.119 4.206 4.340 -0.024 0.000 0.232 25 R C 2.202 178.441 176.300 -0.103 0.000 1.126 25 R CA 1.180 57.148 56.100 -0.219 0.000 0.963 25 R CB -0.154 29.981 30.300 -0.275 0.000 0.858 25 R HN 0.241 nan 8.270 nan 0.000 0.435 26 E N 0.355 120.536 120.200 -0.033 0.000 2.085 26 E HA -0.201 4.135 4.350 -0.024 0.000 0.194 26 E C 2.124 178.725 176.600 0.001 0.000 0.994 26 E CA 1.150 57.543 56.400 -0.012 0.000 0.801 26 E CB -0.061 29.643 29.700 0.007 0.000 0.743 26 E HN 0.286 nan 8.360 nan 0.000 0.453 27 R N 0.490 121.004 120.500 0.024 0.000 2.081 27 R HA -0.104 4.222 4.340 -0.024 0.000 0.235 27 R C 2.434 178.754 176.300 0.033 0.000 1.131 27 R CA 1.129 57.252 56.100 0.040 0.000 0.960 27 R CB -0.358 29.985 30.300 0.071 0.000 0.856 27 R HN 0.120 nan 8.270 nan 0.000 0.436 28 A N 1.312 124.141 122.820 0.016 0.000 1.883 28 A HA -0.202 4.103 4.320 -0.024 0.000 0.217 28 A C 2.138 179.718 177.584 -0.007 0.000 1.186 28 A CA 1.455 53.491 52.037 -0.000 0.000 0.624 28 A CB -0.412 18.547 19.000 -0.069 0.000 0.822 28 A HN 0.195 nan 8.150 nan 0.000 0.444 29 R N -1.069 119.411 120.500 -0.034 0.000 2.105 29 R HA -0.096 4.229 4.340 -0.024 0.000 0.239 29 R C 2.507 178.809 176.300 0.005 0.000 1.135 29 R CA 1.562 57.647 56.100 -0.025 0.000 0.967 29 R CB -0.289 29.985 30.300 -0.042 0.000 0.861 29 R HN 0.573 nan 8.270 nan 0.000 0.442 30 R N 0.634 121.140 120.500 0.009 0.000 2.073 30 R HA -0.119 4.207 4.340 -0.024 0.000 0.234 30 R C 2.084 178.403 176.300 0.031 0.000 1.134 30 R CA 1.468 57.580 56.100 0.019 0.000 0.952 30 R CB -0.253 30.058 30.300 0.019 0.000 0.850 30 R HN 0.207 nan 8.270 nan 0.000 0.433 31 L N 0.019 121.263 121.223 0.035 0.000 2.093 31 L HA -0.140 4.186 4.340 -0.024 0.000 0.208 31 L C 2.405 179.320 176.870 0.075 0.000 1.085 31 L CA 0.700 55.565 54.840 0.043 0.000 0.755 31 L CB -0.238 41.835 42.059 0.024 0.000 0.904 31 L HN 0.083 nan 8.230 nan 0.000 0.435 32 V N 0.033 119.994 119.914 0.079 0.000 2.343 32 V HA -0.298 3.808 4.120 -0.024 0.000 0.247 32 V C 2.688 178.865 176.094 0.139 0.000 1.051 32 V CA 1.962 64.341 62.300 0.132 0.000 1.036 32 V CB -0.621 31.264 31.823 0.102 0.000 0.654 32 V HN 0.476 nan 8.190 nan 0.000 0.451 33 R N -0.039 120.509 120.500 0.080 0.000 2.081 33 R HA -0.123 4.203 4.340 -0.024 0.000 0.235 33 R C 2.259 178.593 176.300 0.058 0.000 1.131 33 R CA 1.642 57.777 56.100 0.059 0.000 0.960 33 R CB -0.294 30.025 30.300 0.032 0.000 0.856 33 R HN 0.449 nan 8.270 nan 0.000 0.436 34 L N -0.404 120.854 121.223 0.059 0.000 2.083 34 L HA -0.186 4.140 4.340 -0.024 0.000 0.209 34 L C 2.403 179.296 176.870 0.039 0.000 1.083 34 L CA 1.307 56.170 54.840 0.038 0.000 0.752 34 L CB -0.650 41.429 42.059 0.033 0.000 0.899 34 L HN 0.261 nan 8.230 nan 0.000 0.433 35 Y N 1.385 121.671 120.300 -0.024 0.000 2.145 35 Y HA -0.245 4.290 4.550 -0.025 0.000 0.286 35 Y C 2.446 178.333 175.900 -0.022 0.000 1.145 35 Y CA 1.718 59.794 58.100 -0.041 0.000 1.148 35 Y CB -0.121 38.303 38.460 -0.059 0.000 0.981 35 Y HN 0.205 nan 8.280 nan 0.000 0.507 36 N N 0.401 119.173 118.700 0.120 0.000 2.512 36 N HA -0.108 4.617 4.740 -0.024 0.000 0.183 36 N C 1.146 176.644 175.510 -0.019 0.000 1.073 36 N CA 1.194 54.289 53.050 0.075 0.000 0.911 36 N CB -0.143 38.417 38.487 0.122 0.000 0.964 36 N HN 0.591 nan 8.380 nan 0.000 0.447 37 E N -0.269 119.905 120.200 -0.043 0.000 2.474 37 E HA 0.004 4.339 4.350 -0.024 0.000 0.194 37 E C 0.043 176.588 176.600 -0.092 0.000 1.041 37 E CA -0.035 56.336 56.400 -0.049 0.000 0.874 37 E CB 0.298 29.982 29.700 -0.026 0.000 0.914 37 E HN 0.305 nan 8.360 nan 0.000 0.498 38 T N -0.266 114.186 114.554 -0.170 0.000 2.928 38 T HA 0.155 4.490 4.350 -0.024 0.000 0.305 38 T C 0.593 175.189 174.700 -0.174 0.000 1.035 38 T CA -0.347 61.630 62.100 -0.205 0.000 1.145 38 T CB 0.597 69.261 68.868 -0.341 0.000 0.963 38 T HN -0.048 nan 8.240 nan 0.000 0.545 39 L N 3.288 124.430 121.223 -0.135 0.000 2.473 39 L HA 0.149 4.475 4.340 -0.024 0.000 0.268 39 L C 2.276 179.051 176.870 -0.158 0.000 1.215 39 L CA -0.730 54.042 54.840 -0.113 0.000 0.823 39 L CB 0.268 42.276 42.059 -0.085 0.000 1.099 39 L HN 0.837 nan 8.230 nan 0.000 0.483 40 E N 0.469 120.602 120.200 -0.111 0.000 2.331 40 E HA -0.193 4.142 4.350 -0.024 0.000 0.199 40 E C 1.242 177.646 176.600 -0.327 0.000 1.008 40 E CA 1.695 58.024 56.400 -0.119 0.000 0.843 40 E CB -0.537 29.167 29.700 0.005 0.000 0.761 40 E HN 0.838 nan 8.360 nan 0.000 0.507 41 T N -1.738 112.636 114.554 -0.300 0.000 3.086 41 T HA 0.161 4.496 4.350 -0.024 0.000 0.250 41 T C 0.614 175.064 174.700 -0.417 0.000 1.074 41 T CA -0.326 61.543 62.100 -0.385 0.000 0.988 41 T CB -0.085 68.733 68.868 -0.083 0.000 0.988 41 T HN 0.088 nan 8.240 nan 0.000 0.530 42 E N 1.170 121.145 120.200 -0.375 0.000 2.232 42 E HA 0.200 4.535 4.350 -0.024 0.000 0.296 42 E C -0.148 176.364 176.600 -0.146 0.000 1.372 42 E CA -0.388 55.894 56.400 -0.197 0.000 1.527 42 E CB -0.115 29.496 29.700 -0.147 0.000 1.424 42 E HN 0.551 nan 8.360 nan 0.000 0.485 43 Y N 0.577 120.916 120.300 0.065 0.000 2.145 43 Y HA -0.223 4.312 4.550 -0.024 0.000 0.286 43 Y C 1.946 177.898 175.900 0.088 0.000 1.145 43 Y CA 1.047 59.216 58.100 0.116 0.000 1.148 43 Y CB -0.038 38.482 38.460 0.100 0.000 0.981 43 Y HN 0.249 nan 8.280 nan 0.000 0.507 44 D N 0.099 120.624 120.400 0.210 0.000 2.117 44 D HA -0.173 4.452 4.640 -0.024 0.000 0.197 44 D C 2.061 178.410 176.300 0.081 0.000 0.987 44 D CA 1.332 55.408 54.000 0.126 0.000 0.829 44 D CB -0.300 40.554 40.800 0.091 0.000 0.961 44 D HN 0.268 nan 8.370 nan 0.000 0.460 45 K N 0.692 121.121 120.400 0.048 0.000 2.097 45 K HA -0.118 4.188 4.320 -0.024 0.000 0.206 45 K C 2.126 178.738 176.600 0.020 0.000 1.049 45 K CA 0.915 57.211 56.287 0.014 0.000 0.933 45 K CB 0.174 32.661 32.500 -0.022 0.000 0.717 45 K HN -0.008 nan 8.250 nan 0.000 0.442 46 R N -0.258 120.254 120.500 0.020 0.000 2.073 46 R HA -0.080 4.245 4.340 -0.024 0.000 0.234 46 R C 2.384 178.799 176.300 0.193 0.000 1.134 46 R CA 1.989 58.144 56.100 0.091 0.000 0.952 46 R CB -0.566 29.747 30.300 0.023 0.000 0.850 46 R HN 0.243 nan 8.270 nan 0.000 0.433 47 T N 0.077 114.719 114.554 0.145 0.000 2.665 47 T HA -0.169 4.166 4.350 -0.024 0.000 0.268 47 T C 1.912 176.627 174.700 0.025 0.000 1.035 47 T CA 1.595 63.749 62.100 0.091 0.000 1.151 47 T CB -0.712 68.221 68.868 0.108 0.000 0.862 47 T HN 0.556 nan 8.240 nan 0.000 0.438 48 G N 1.359 110.179 108.800 0.034 0.000 2.491 48 G HA2 -0.190 3.756 3.960 -0.024 0.000 0.218 48 G HA3 -0.190 3.756 3.960 -0.024 0.000 0.218 48 G C 1.529 176.420 174.900 -0.015 0.000 1.180 48 G CA 0.739 45.846 45.100 0.010 0.000 0.774 48 G HN 0.448 nan 8.290 nan 0.000 0.562 49 L N -0.107 121.122 121.223 0.009 0.000 2.042 49 L HA -0.069 4.257 4.340 -0.024 0.000 0.210 49 L C 2.965 179.738 176.870 -0.161 0.000 1.076 49 L CA 0.755 55.591 54.840 -0.006 0.000 0.749 49 L CB -0.347 41.792 42.059 0.132 0.000 0.893 49 L HN 0.205 nan 8.230 nan 0.000 0.432 50 L N -0.667 120.392 121.223 -0.274 0.000 2.056 50 L HA -0.208 4.117 4.340 -0.024 0.000 0.207 50 L C 2.548 179.117 176.870 -0.502 0.000 1.078 50 L CA 1.295 55.735 54.840 -0.668 0.000 0.749 50 L CB -0.456 41.160 42.059 -0.738 0.000 0.901 50 L HN 0.207 nan 8.230 nan 0.000 0.433 51 K N -0.256 120.008 120.400 -0.227 0.000 2.211 51 K HA -0.214 4.091 4.320 -0.024 0.000 0.203 51 K C 1.971 178.529 176.600 -0.070 0.000 1.050 51 K CA 1.172 57.395 56.287 -0.107 0.000 0.945 51 K CB 0.032 32.506 32.500 -0.043 0.000 0.732 51 K HN 0.155 nan 8.250 nan 0.000 0.451 52 E N 1.201 121.352 120.200 -0.083 0.000 2.086 52 E HA -0.117 4.218 4.350 -0.024 0.000 0.190 52 E C 1.784 178.368 176.600 -0.026 0.000 0.975 52 E CA 0.523 56.902 56.400 -0.036 0.000 0.813 52 E CB -0.087 29.598 29.700 -0.025 0.000 0.768 52 E HN 0.080 nan 8.360 nan 0.000 0.457 53 L N -0.032 121.129 121.223 -0.103 0.000 2.005 53 L HA 0.090 4.416 4.340 -0.024 0.000 0.207 53 L C 0.319 177.260 176.870 0.118 0.000 1.072 53 L CA 1.246 56.055 54.840 -0.053 0.000 0.744 53 L CB -0.440 41.480 42.059 -0.231 0.000 0.895 53 L HN 0.009 nan 8.230 nan 0.000 0.433 54 F N -0.316 119.564 119.950 -0.116 0.000 2.410 54 F HA 0.336 4.848 4.527 -0.025 0.000 0.334 54 F C 1.748 177.451 175.800 -0.161 0.000 1.134 54 F CA -0.857 57.037 58.000 -0.178 0.000 1.227 54 F CB -0.000 38.850 39.000 -0.249 0.000 1.194 54 F HN 0.012 nan 8.300 nan 0.000 0.571 55 G N 0.617 109.344 108.800 -0.122 0.000 2.418 55 G HA2 0.041 3.987 3.960 -0.024 0.000 0.217 55 G HA3 0.041 3.987 3.960 -0.024 0.000 0.217 55 G C 0.071 174.947 174.900 -0.039 0.000 1.158 55 G CA 1.087 46.068 45.100 -0.199 0.000 0.771 55 G HN 0.700 nan 8.290 nan 0.000 0.545 56 S N -1.746 113.916 115.700 -0.063 0.000 2.565 56 S HA 0.648 5.103 4.470 -0.024 0.000 0.269 56 S C -0.771 173.861 174.600 0.053 0.000 1.153 56 S CA 0.192 58.448 58.200 0.093 0.000 0.835 56 S CB 2.024 65.359 63.200 0.225 0.000 1.122 56 S HN 0.860 nan 8.310 nan 0.000 0.462 57 T N -1.120 113.467 114.554 0.056 0.000 2.841 57 T HA 0.847 5.182 4.350 -0.024 0.000 0.296 57 T C 0.546 175.268 174.700 0.035 0.000 1.166 57 T CA -0.335 61.789 62.100 0.040 0.000 1.007 57 T CB 0.970 69.869 68.868 0.052 0.000 1.253 57 T HN 1.332 nan 8.240 nan 0.000 0.511 58 G N -0.033 108.785 108.800 0.032 0.000 2.508 58 G HA2 0.412 4.357 3.960 -0.024 0.000 0.278 58 G HA3 0.412 4.357 3.960 -0.024 0.000 0.278 58 G C 0.616 175.533 174.900 0.028 0.000 1.389 58 G CA -0.424 44.691 45.100 0.025 0.000 1.050 58 G HN 0.735 nan 8.290 nan 0.000 0.522 59 E N 0.060 120.272 120.200 0.019 0.000 2.077 59 E HA -0.074 4.262 4.350 -0.024 0.000 0.193 59 E C 1.130 177.751 176.600 0.035 0.000 0.989 59 E CA 1.000 57.414 56.400 0.022 0.000 0.800 59 E CB -0.019 29.690 29.700 0.015 0.000 0.746 59 E HN 0.541 nan 8.360 nan 0.000 0.452 60 R N 0.137 120.662 120.500 0.041 0.000 2.795 60 R HA 0.710 5.036 4.340 -0.024 0.000 0.275 60 R C -0.172 176.195 176.300 0.113 0.000 0.981 60 R CA -0.806 55.335 56.100 0.069 0.000 0.917 60 R CB 1.622 31.956 30.300 0.055 0.000 1.202 60 R HN 0.004 nan 8.270 nan 0.000 0.469 61 L N -1.623 119.702 121.223 0.169 0.000 2.653 61 L HA 0.733 5.059 4.340 -0.024 0.000 0.257 61 L C -1.737 175.337 176.870 0.339 0.000 0.969 61 L CA -1.149 53.849 54.840 0.263 0.000 0.869 61 L CB 2.389 44.611 42.059 0.271 0.000 1.439 61 L HN 0.653 nan 8.230 nan 0.000 0.414 62 F N 2.743 122.815 119.950 0.203 0.000 2.574 62 F HA 0.816 5.330 4.527 -0.023 0.000 0.313 62 F C -1.518 174.362 175.800 0.133 0.000 1.130 62 F CA -0.563 57.567 58.000 0.217 0.000 0.936 62 F CB 1.792 40.965 39.000 0.287 0.000 1.219 62 F HN 0.425 nan 8.300 nan 0.000 0.445 63 I N 5.315 125.457 120.570 -0.714 0.000 2.534 63 I HA 0.272 4.427 4.170 -0.024 0.000 0.288 63 I C -0.795 174.949 176.117 -0.621 0.000 1.077 63 I CA -0.915 60.041 61.300 -0.573 0.000 1.051 63 I CB 1.947 39.691 38.000 -0.427 0.000 1.234 63 I HN 0.433 nan 8.210 nan 0.000 0.425 64 E N 6.661 126.582 120.200 -0.465 0.000 2.290 64 E HA 0.242 4.577 4.350 -0.024 0.000 0.277 64 E C -2.334 174.315 176.600 0.081 0.000 1.035 64 E CA -1.592 54.691 56.400 -0.194 0.000 0.873 64 E CB 0.707 30.206 29.700 -0.336 0.000 1.029 64 E HN 0.207 nan 8.360 nan 0.000 0.419 65 P HA -0.018 nan 4.420 nan 0.000 0.267 65 P C -0.300 177.175 177.300 0.292 0.000 1.200 65 P CA 0.106 63.349 63.100 0.239 0.000 0.772 65 P CB 0.555 32.334 31.700 0.131 0.000 0.855 66 N N 1.555 120.399 118.700 0.238 0.000 2.515 66 N HA 0.392 5.117 4.740 -0.024 0.000 0.279 66 N C -0.829 174.835 175.510 0.257 0.000 1.164 66 N CA -0.032 53.143 53.050 0.209 0.000 0.982 66 N CB 0.286 38.850 38.487 0.129 0.000 1.170 66 N HN 0.331 nan 8.380 nan 0.000 0.474 67 F N 0.915 120.917 119.950 0.086 0.000 2.563 67 F HA 0.557 5.073 4.527 -0.018 0.000 0.316 67 F C -0.716 175.087 175.800 0.004 0.000 1.076 67 F CA -0.769 57.247 58.000 0.027 0.000 0.921 67 F CB 1.263 40.243 39.000 -0.034 0.000 1.209 67 F HN 0.181 nan 8.300 nan 0.000 0.462 68 R N 3.668 123.594 120.500 -0.957 0.000 2.673 68 R HA 0.691 5.017 4.340 -0.024 0.000 0.281 68 R C -1.372 174.371 176.300 -0.929 0.000 0.991 68 R CA -0.567 55.138 56.100 -0.657 0.000 0.896 68 R CB 0.981 31.054 30.300 -0.377 0.000 1.201 68 R HN 0.984 nan 8.270 nan 0.000 0.457 69 C N -1.584 117.435 119.300 -0.468 0.000 3.332 69 C HA 0.552 4.997 4.460 -0.024 0.000 0.329 69 C C 0.368 175.231 174.990 -0.213 0.000 1.434 69 C CA -0.686 58.153 59.018 -0.300 0.000 1.314 69 C CB 1.685 29.373 27.740 -0.086 0.000 1.664 69 C HN 0.755 nan 8.230 nan 0.000 0.457 70 D N -0.879 119.398 120.400 -0.205 0.000 2.369 70 D HA 0.142 4.767 4.640 -0.024 0.000 0.231 70 D C 1.098 177.018 176.300 -0.633 0.000 0.967 70 D CA 1.650 55.429 54.000 -0.368 0.000 0.905 70 D CB 0.065 40.693 40.800 -0.287 0.000 1.044 70 D HN 0.771 nan 8.370 nan 0.000 0.487 71 Y N -0.831 119.338 120.300 -0.218 0.000 2.589 71 Y HA 0.283 4.819 4.550 -0.024 0.000 0.271 71 Y C 1.938 177.641 175.900 -0.329 0.000 1.107 71 Y CA 0.512 58.388 58.100 -0.373 0.000 1.273 71 Y CB 0.785 38.770 38.460 -0.793 0.000 1.266 71 Y HN 0.087 nan 8.280 nan 0.000 0.504 72 G N 0.750 109.499 108.800 -0.086 0.000 3.329 72 G HA2 -0.477 3.468 3.960 -0.024 0.000 0.220 72 G HA3 -0.477 3.468 3.960 -0.024 0.000 0.220 72 G C 1.148 176.057 174.900 0.015 0.000 1.358 72 G CA 0.708 45.854 45.100 0.077 0.000 0.856 72 G HN 0.472 nan 8.290 nan 0.000 0.551 73 Y N 1.662 122.006 120.300 0.073 0.000 2.569 73 Y HA 0.247 4.784 4.550 -0.022 0.000 0.293 73 Y C 1.915 177.741 175.900 -0.123 0.000 1.144 73 Y CA 1.211 59.299 58.100 -0.021 0.000 1.321 73 Y CB -0.587 37.888 38.460 0.025 0.000 0.982 73 Y HN 0.288 nan 8.280 nan 0.000 0.558 74 N N 0.796 119.390 118.700 -0.176 0.000 2.398 74 N HA 0.129 4.854 4.740 -0.024 0.000 0.188 74 N C -0.359 175.028 175.510 -0.205 0.000 1.122 74 N CA 0.277 53.281 53.050 -0.076 0.000 0.866 74 N CB 0.093 38.505 38.487 -0.126 0.000 0.970 74 N HN 0.387 nan 8.380 nan 0.000 0.462 75 I N 1.428 121.738 120.570 -0.433 0.000 2.315 75 I HA 0.105 4.260 4.170 -0.024 0.000 0.291 75 I C -0.153 175.473 176.117 -0.819 0.000 1.006 75 I CA -0.304 60.627 61.300 -0.616 0.000 1.265 75 I CB 0.695 38.119 38.000 -0.960 0.000 1.387 75 I HN -0.054 nan 8.210 nan 0.000 0.475 76 H N 6.228 125.099 119.070 -0.332 0.000 2.727 76 H HA 0.477 5.018 4.556 -0.024 0.000 0.330 76 H C -0.746 174.406 175.328 -0.293 0.000 0.986 76 H CA -0.621 55.287 56.048 -0.233 0.000 1.251 76 H CB 1.962 31.650 29.762 -0.124 0.000 1.493 76 H HN 0.410 nan 8.280 nan 0.000 0.515 77 V N 0.849 120.619 119.914 -0.240 0.000 2.864 77 V HA 0.872 4.977 4.120 -0.024 0.000 0.314 77 V C 0.516 176.560 176.094 -0.083 0.000 1.073 77 V CA -0.745 61.379 62.300 -0.295 0.000 0.956 77 V CB 1.738 33.090 31.823 -0.785 0.000 1.023 77 V HN 0.750 nan 8.190 nan 0.000 0.435 78 G N 1.504 110.304 108.800 0.000 0.000 2.510 78 G HA2 0.452 4.397 3.960 -0.024 0.000 0.280 78 G HA3 0.452 4.397 3.960 -0.024 0.000 0.280 78 G C -0.234 174.688 174.900 0.036 0.000 1.386 78 G CA -0.694 44.440 45.100 0.056 0.000 1.047 78 G HN 0.832 nan 8.290 nan 0.000 0.527 79 E N 0.973 121.157 120.200 -0.026 0.000 2.413 79 E HA -0.012 4.323 4.350 -0.024 0.000 0.263 79 E C 0.031 176.519 176.600 -0.186 0.000 1.015 79 E CA 0.072 56.405 56.400 -0.112 0.000 0.916 79 E CB 0.278 29.864 29.700 -0.191 0.000 0.947 79 E HN 0.471 nan 8.360 nan 0.000 0.440 80 N N 1.400 120.040 118.700 -0.100 0.000 2.738 80 N HA -0.248 4.477 4.740 -0.024 0.000 0.249 80 N C -0.686 174.794 175.510 -0.049 0.000 1.047 80 N CA 0.493 53.484 53.050 -0.097 0.000 0.707 80 N CB -1.469 36.893 38.487 -0.207 0.000 0.937 80 N HN 0.380 nan 8.380 nan 0.000 0.545 81 F N 1.056 120.964 119.950 -0.070 0.000 2.456 81 F HA 0.464 4.975 4.527 -0.026 0.000 0.358 81 F C 0.040 175.887 175.800 0.078 0.000 1.095 81 F CA -0.380 57.602 58.000 -0.030 0.000 1.216 81 F CB 0.404 39.402 39.000 -0.003 0.000 1.125 81 F HN 0.119 nan 8.300 nan 0.000 0.549 82 F N 8.634 128.072 119.950 -0.852 0.000 2.547 82 F HA 0.562 5.075 4.527 -0.022 0.000 0.316 82 F C -1.434 173.908 175.800 -0.763 0.000 1.121 82 F CA -0.963 56.703 58.000 -0.555 0.000 0.911 82 F CB 1.374 40.213 39.000 -0.268 0.000 1.179 82 F HN 0.488 nan 8.300 nan 0.000 0.443 83 M N 6.423 125.231 119.600 -1.320 0.000 2.204 83 M HA 0.338 4.803 4.480 -0.024 0.000 0.293 83 M C -1.178 174.471 176.300 -1.085 0.000 0.994 83 M CA -0.571 54.139 55.300 -0.983 0.000 0.925 83 M CB 1.072 33.457 32.600 -0.360 0.000 1.577 83 M HN 0.699 nan 8.290 nan 0.000 0.439 84 N N 2.117 120.281 118.700 -0.894 0.000 2.285 84 N HA 0.320 5.045 4.740 -0.024 0.000 0.262 84 N C -0.917 174.459 175.510 -0.222 0.000 1.299 84 N CA 0.063 52.795 53.050 -0.530 0.000 0.930 84 N CB 0.419 38.811 38.487 -0.159 0.000 1.157 84 N HN 0.473 nan 8.380 nan 0.000 0.532 85 F N 0.889 120.878 119.950 0.064 0.000 2.629 85 F HA -0.025 4.487 4.527 -0.026 0.000 0.369 85 F C 1.127 176.977 175.800 0.083 0.000 1.125 85 F CA 0.460 58.509 58.000 0.082 0.000 1.330 85 F CB -0.098 38.960 39.000 0.097 0.000 1.071 85 F HN 0.405 nan 8.300 nan 0.000 0.595 86 D N 0.283 120.861 120.400 0.297 0.000 2.718 86 D HA -0.129 4.497 4.640 -0.024 0.000 0.242 86 D C 0.227 176.625 176.300 0.163 0.000 1.123 86 D CA 0.971 55.094 54.000 0.204 0.000 0.690 86 D CB -1.283 39.630 40.800 0.188 0.000 1.059 86 D HN 0.818 nan 8.370 nan 0.000 0.429 87 G N -1.188 107.698 108.800 0.144 0.000 2.488 87 G HA2 0.660 4.605 3.960 -0.024 0.000 0.318 87 G HA3 0.660 4.605 3.960 -0.024 0.000 0.318 87 G C -0.338 174.456 174.900 -0.176 0.000 1.188 87 G CA -0.497 44.649 45.100 0.078 0.000 0.944 87 G HN 0.196 nan 8.290 nan 0.000 0.495 88 V N 0.732 120.461 119.914 -0.309 0.000 2.711 88 V HA 0.409 4.515 4.120 -0.024 0.000 0.304 88 V C -0.719 175.159 176.094 -0.361 0.000 1.097 88 V CA -0.424 61.562 62.300 -0.523 0.000 0.906 88 V CB 1.824 33.160 31.823 -0.811 0.000 1.015 88 V HN 0.647 nan 8.190 nan 0.000 0.427 89 I N 5.702 126.065 120.570 -0.345 0.000 2.493 89 I HA 0.386 4.541 4.170 -0.024 0.000 0.279 89 I C -0.620 175.428 176.117 -0.115 0.000 1.045 89 I CA -0.346 60.863 61.300 -0.151 0.000 1.106 89 I CB 1.716 39.683 38.000 -0.054 0.000 1.216 89 I HN 0.363 nan 8.210 nan 0.000 0.459 90 L N 6.332 127.554 121.223 -0.002 0.000 2.356 90 L HA 0.199 4.525 4.340 -0.024 0.000 0.282 90 L C 0.129 177.009 176.870 0.016 0.000 1.132 90 L CA -0.299 54.544 54.840 0.005 0.000 0.923 90 L CB -0.026 42.062 42.059 0.049 0.000 1.278 90 L HN 0.610 nan 8.230 nan 0.000 0.436 91 D N 2.756 123.152 120.400 -0.006 0.000 3.139 91 D HA 0.030 4.655 4.640 -0.024 0.000 0.268 91 D C 1.103 177.425 176.300 0.037 0.000 1.322 91 D CA -0.395 53.596 54.000 -0.016 0.000 0.940 91 D CB 0.985 41.736 40.800 -0.082 0.000 1.050 91 D HN 0.168 nan 8.370 nan 0.000 0.503 92 V N -0.157 119.796 119.914 0.065 0.000 2.343 92 V HA -0.181 3.924 4.120 -0.024 0.000 0.247 92 V C 1.319 177.319 176.094 -0.155 0.000 1.051 92 V CA 1.174 63.477 62.300 0.005 0.000 1.036 92 V CB -0.100 31.759 31.823 0.059 0.000 0.654 92 V HN 0.571 nan 8.190 nan 0.000 0.451 93 C N -1.186 118.065 119.300 -0.083 0.000 2.451 93 C HA 0.392 4.837 4.460 -0.024 0.000 0.391 93 C C 0.498 175.464 174.990 -0.040 0.000 1.286 93 C CA -1.216 57.760 59.018 -0.071 0.000 1.935 93 C CB 0.910 28.625 27.740 -0.042 0.000 2.188 93 C HN 0.434 nan 8.230 nan 0.000 0.523 94 E N 0.553 120.747 120.200 -0.010 0.000 2.415 94 E HA 0.224 4.559 4.350 -0.024 0.000 0.263 94 E C -1.071 175.531 176.600 0.005 0.000 0.995 94 E CA 0.209 56.627 56.400 0.031 0.000 0.915 94 E CB 0.455 30.178 29.700 0.039 0.000 0.951 94 E HN 0.341 nan 8.360 nan 0.000 0.449 95 V N 5.309 125.221 119.914 -0.003 0.000 2.334 95 V HA 0.269 4.375 4.120 -0.024 0.000 0.281 95 V C -0.008 176.065 176.094 -0.034 0.000 1.016 95 V CA -0.562 61.711 62.300 -0.044 0.000 0.832 95 V CB 0.912 32.673 31.823 -0.103 0.000 0.999 95 V HN 0.560 nan 8.190 nan 0.000 0.439 96 R N 5.445 125.929 120.500 -0.028 0.000 2.310 96 R HA 0.713 5.038 4.340 -0.024 0.000 0.324 96 R C -1.139 175.127 176.300 -0.056 0.000 0.955 96 R CA -0.486 55.596 56.100 -0.030 0.000 0.830 96 R CB 2.057 32.328 30.300 -0.049 0.000 1.154 96 R HN 0.591 nan 8.270 nan 0.000 0.458 97 I N 1.549 122.076 120.570 -0.071 0.000 2.509 97 I HA 0.342 4.498 4.170 -0.024 0.000 0.293 97 I C 0.964 177.063 176.117 -0.030 0.000 1.020 97 I CA -0.757 60.520 61.300 -0.039 0.000 1.088 97 I CB 2.156 40.154 38.000 -0.003 0.000 1.267 97 I HN 0.649 nan 8.210 nan 0.000 0.430 98 G N 3.792 112.557 108.800 -0.059 0.000 2.525 98 G HA2 0.138 4.084 3.960 -0.024 0.000 0.276 98 G HA3 0.138 4.084 3.960 -0.024 0.000 0.276 98 G C -0.403 174.618 174.900 0.202 0.000 1.388 98 G CA -0.369 44.685 45.100 -0.076 0.000 1.050 98 G HN 0.540 nan 8.290 nan 0.000 0.520 99 D N -0.402 120.301 120.400 0.505 0.000 2.339 99 D HA 0.224 4.850 4.640 -0.024 0.000 0.245 99 D C 0.350 176.759 176.300 0.181 0.000 1.115 99 D CA 0.106 54.228 54.000 0.204 0.000 0.917 99 D CB 0.308 41.181 40.800 0.122 0.000 1.192 99 D HN 0.498 nan 8.370 nan 0.000 0.428 100 H N -1.595 117.520 119.070 0.074 0.000 2.770 100 H HA -0.195 4.347 4.556 -0.024 0.000 0.309 100 H C 0.023 175.302 175.328 -0.082 0.000 1.206 100 H CA 0.156 56.173 56.048 -0.051 0.000 1.147 100 H CB -1.646 28.140 29.762 0.039 0.000 1.422 100 H HN 0.265 nan 8.280 nan 0.000 0.420 101 C N 1.381 120.686 119.300 0.008 0.000 2.585 101 C HA 0.427 4.873 4.460 -0.024 0.000 0.406 101 C C 0.547 175.406 174.990 -0.219 0.000 1.312 101 C CA -0.299 58.743 59.018 0.040 0.000 1.924 101 C CB -1.059 26.791 27.740 0.182 0.000 2.578 101 C HN 0.322 nan 8.230 nan 0.000 0.580 102 F N 6.548 126.582 119.950 0.139 0.000 2.375 102 F HA 0.576 5.088 4.527 -0.025 0.000 0.361 102 F C 0.421 176.357 175.800 0.227 0.000 1.117 102 F CA -0.396 57.715 58.000 0.185 0.000 1.037 102 F CB 0.810 39.872 39.000 0.104 0.000 1.192 102 F HN 0.338 nan 8.300 nan 0.000 0.452 103 I N 3.023 123.709 120.570 0.195 0.000 2.378 103 I HA 0.450 4.605 4.170 -0.024 0.000 0.291 103 I C 0.733 176.909 176.117 0.099 0.000 0.992 103 I CA -0.582 60.780 61.300 0.104 0.000 1.154 103 I CB 1.510 39.468 38.000 -0.071 0.000 1.315 103 I HN 0.668 nan 8.210 nan 0.000 0.448 104 G N 6.713 115.629 108.800 0.193 0.000 2.553 104 G HA2 0.427 4.373 3.960 -0.024 0.000 0.278 104 G HA3 0.427 4.373 3.960 -0.024 0.000 0.278 104 G C -2.663 172.300 174.900 0.105 0.000 1.349 104 G CA -0.933 44.283 45.100 0.193 0.000 1.037 104 G HN 0.322 nan 8.290 nan 0.000 0.508 105 P HA 0.233 nan 4.420 nan 0.000 0.277 105 P C 0.635 178.025 177.300 0.149 0.000 1.240 105 P CA 0.867 64.073 63.100 0.177 0.000 0.798 105 P CB 1.027 32.908 31.700 0.301 0.000 0.979 106 G N 0.523 109.422 108.800 0.166 0.000 2.203 106 G HA2 -0.209 3.737 3.960 -0.024 0.000 0.263 106 G HA3 -0.209 3.737 3.960 -0.024 0.000 0.263 106 G C 0.039 175.032 174.900 0.155 0.000 1.012 106 G CA -0.037 45.157 45.100 0.157 0.000 0.749 106 G HN 0.505 nan 8.290 nan 0.000 0.512 107 V N 1.020 121.022 119.914 0.146 0.000 2.614 107 V HA 0.326 4.432 4.120 -0.024 0.000 0.291 107 V C 0.688 176.890 176.094 0.180 0.000 1.049 107 V CA -0.187 62.178 62.300 0.107 0.000 1.038 107 V CB 1.062 32.922 31.823 0.062 0.000 0.980 107 V HN 0.419 nan 8.190 nan 0.000 0.481 108 H N 4.885 123.852 119.070 -0.171 0.000 2.547 108 H HA 0.564 5.104 4.556 -0.027 0.000 0.342 108 H C -0.857 174.167 175.328 -0.506 0.000 1.048 108 H CA -0.685 55.166 56.048 -0.327 0.000 1.204 108 H CB 2.051 31.567 29.762 -0.410 0.000 1.493 108 H HN 0.460 nan 8.280 nan 0.000 0.511 109 I N 4.191 124.558 120.570 -0.338 0.000 2.418 109 I HA 0.169 4.325 4.170 -0.024 0.000 0.287 109 I C -1.196 174.819 176.117 -0.169 0.000 1.008 109 I CA -0.738 60.403 61.300 -0.264 0.000 1.104 109 I CB 1.102 39.048 38.000 -0.090 0.000 1.264 109 I HN 0.415 nan 8.210 nan 0.000 0.438 110 Y N 3.327 123.619 120.300 -0.013 0.000 2.364 110 Y HA 0.354 4.891 4.550 -0.022 0.000 0.340 110 Y C 1.169 177.045 175.900 -0.040 0.000 0.975 110 Y CA -1.567 56.514 58.100 -0.031 0.000 1.089 110 Y CB 1.883 40.333 38.460 -0.016 0.000 1.192 110 Y HN 0.622 nan 8.280 nan 0.000 0.454 111 T N -1.821 112.804 114.554 0.118 0.000 2.971 111 T HA 0.499 4.834 4.350 -0.024 0.000 0.252 111 T C 0.734 175.421 174.700 -0.021 0.000 1.022 111 T CA 0.220 62.340 62.100 0.034 0.000 0.980 111 T CB -0.002 68.870 68.868 0.006 0.000 1.044 111 T HN 0.578 nan 8.240 nan 0.000 0.501 112 A N 1.208 124.010 122.820 -0.031 0.000 2.401 112 A HA 0.649 4.954 4.320 -0.024 0.000 0.259 112 A C 0.245 177.694 177.584 -0.225 0.000 1.103 112 A CA -0.198 51.768 52.037 -0.118 0.000 0.789 112 A CB 0.395 19.336 19.000 -0.099 0.000 1.035 112 A HN 0.387 nan 8.150 nan 0.000 0.491 113 T N 1.108 115.431 114.554 -0.385 0.000 2.792 113 T HA 0.559 4.894 4.350 -0.024 0.000 0.303 113 T C -1.189 173.161 174.700 -0.584 0.000 1.310 113 T CA -0.605 61.227 62.100 -0.447 0.000 1.007 113 T CB 0.949 69.523 68.868 -0.491 0.000 1.335 113 T HN 0.738 nan 8.240 nan 0.000 0.504 114 H N 0.547 119.478 119.070 -0.232 0.000 2.731 114 H HA 0.439 4.985 4.556 -0.016 0.000 0.368 114 H C -2.424 172.950 175.328 0.077 0.000 1.168 114 H CA -1.672 54.333 56.048 -0.071 0.000 1.181 114 H CB 1.682 31.415 29.762 -0.050 0.000 1.743 114 H HN 0.383 nan 8.280 nan 0.000 0.547 115 P HA 0.016 nan 4.420 nan 0.000 0.267 115 P C 0.901 178.295 177.300 0.156 0.000 1.200 115 P CA 0.029 63.284 63.100 0.258 0.000 0.772 115 P CB 0.992 32.804 31.700 0.187 0.000 0.855 116 L N 0.677 121.972 121.223 0.120 0.000 2.072 116 L HA -0.074 4.252 4.340 -0.024 0.000 0.205 116 L C 0.988 177.882 176.870 0.040 0.000 1.079 116 L CA 0.956 55.835 54.840 0.066 0.000 0.752 116 L CB -0.548 41.546 42.059 0.060 0.000 0.906 116 L HN 0.440 nan 8.230 nan 0.000 0.436 117 D N 0.451 120.882 120.400 0.051 0.000 2.487 117 D HA -0.044 4.581 4.640 -0.024 0.000 0.243 117 D C -1.373 174.933 176.300 0.010 0.000 1.154 117 D CA -1.022 53.002 54.000 0.039 0.000 0.876 117 D CB 0.993 41.834 40.800 0.068 0.000 1.161 117 D HN -0.047 nan 8.370 nan 0.000 0.478 118 P HA -0.163 nan 4.420 nan 0.000 0.218 118 P C 0.603 177.810 177.300 -0.154 0.000 1.149 118 P CA 1.438 64.454 63.100 -0.140 0.000 0.817 118 P CB 0.094 31.654 31.700 -0.235 0.000 0.785 119 H N 0.149 119.223 119.070 0.007 0.000 2.357 119 H HA -0.036 4.508 4.556 -0.019 0.000 0.301 119 H C 2.228 177.564 175.328 0.014 0.000 1.082 119 H CA 1.373 57.425 56.048 0.007 0.000 1.342 119 H CB -0.288 29.477 29.762 0.006 0.000 1.389 119 H HN 0.226 nan 8.280 nan 0.000 0.511 120 E N 0.484 120.766 120.200 0.137 0.000 2.051 120 E HA -0.206 4.129 4.350 -0.024 0.000 0.192 120 E C 2.272 178.924 176.600 0.086 0.000 0.991 120 E CA 0.761 57.218 56.400 0.096 0.000 0.799 120 E CB -0.003 29.750 29.700 0.087 0.000 0.748 120 E HN 0.323 nan 8.360 nan 0.000 0.449 121 R N 0.835 121.378 120.500 0.071 0.000 2.081 121 R HA -0.116 4.210 4.340 -0.024 0.000 0.235 121 R C 1.630 177.954 176.300 0.041 0.000 1.131 121 R CA 1.421 57.564 56.100 0.071 0.000 0.960 121 R CB 0.035 30.342 30.300 0.011 0.000 0.856 121 R HN 0.049 nan 8.270 nan 0.000 0.436 122 N N 0.158 118.866 118.700 0.013 0.000 2.512 122 N HA -0.103 4.623 4.740 -0.024 0.000 0.183 122 N C 1.492 177.019 175.510 0.029 0.000 1.073 122 N CA 1.181 54.236 53.050 0.007 0.000 0.911 122 N CB 0.016 38.498 38.487 -0.008 0.000 0.964 122 N HN 0.323 nan 8.380 nan 0.000 0.447 123 S N -0.597 115.130 115.700 0.044 0.000 2.419 123 S HA -0.077 4.379 4.470 -0.024 0.000 0.235 123 S C 1.687 176.299 174.600 0.020 0.000 1.019 123 S CA 1.266 59.487 58.200 0.036 0.000 0.982 123 S CB -0.549 62.675 63.200 0.039 0.000 0.789 123 S HN 0.428 nan 8.310 nan 0.000 0.490 124 G N 0.397 109.212 108.800 0.024 0.000 2.157 124 G HA2 -0.210 3.735 3.960 -0.024 0.000 0.248 124 G HA3 -0.210 3.735 3.960 -0.024 0.000 0.248 124 G C -0.111 174.766 174.900 -0.039 0.000 0.979 124 G CA 0.209 45.314 45.100 0.009 0.000 0.650 124 G HN 0.585 nan 8.290 nan 0.000 0.529 125 L N 0.691 121.896 121.223 -0.031 0.000 2.326 125 L HA 0.654 4.979 4.340 -0.024 0.000 0.278 125 L C 0.683 177.493 176.870 -0.099 0.000 1.092 125 L CA -0.489 54.293 54.840 -0.096 0.000 0.810 125 L CB 0.905 42.949 42.059 -0.025 0.000 1.153 125 L HN 0.290 nan 8.230 nan 0.000 0.439 126 E N 1.772 121.789 120.200 -0.305 0.000 2.428 126 E HA 0.644 4.980 4.350 -0.024 0.000 0.259 126 E C -1.565 175.077 176.600 0.069 0.000 0.930 126 E CA -0.725 55.533 56.400 -0.237 0.000 0.823 126 E CB 2.368 31.778 29.700 -0.484 0.000 1.403 126 E HN 0.476 nan 8.360 nan 0.000 0.415 127 Y N -2.332 117.985 120.300 0.028 0.000 2.900 127 Y HA 0.798 5.335 4.550 -0.020 0.000 0.318 127 Y C -0.612 175.376 175.900 0.146 0.000 1.457 127 Y CA -1.056 57.178 58.100 0.223 0.000 1.082 127 Y CB 0.990 39.519 38.460 0.116 0.000 1.419 127 Y HN 0.616 nan 8.280 nan 0.000 0.459 128 G N 0.229 109.113 108.800 0.139 0.000 2.690 128 G HA2 0.656 4.602 3.960 -0.024 0.000 0.291 128 G HA3 0.656 4.602 3.960 -0.024 0.000 0.291 128 G C -2.232 172.704 174.900 0.059 0.000 1.403 128 G CA -1.475 43.614 45.100 -0.017 0.000 0.864 128 G HN 0.563 nan 8.290 nan 0.000 0.480 129 K N 1.750 122.156 120.400 0.010 0.000 2.507 129 K HA 0.420 4.725 4.320 -0.024 0.000 0.251 129 K C -2.698 173.909 176.600 0.011 0.000 0.943 129 K CA -1.679 54.630 56.287 0.037 0.000 0.794 129 K CB 3.366 35.899 32.500 0.055 0.000 1.188 129 K HN 0.333 nan 8.250 nan 0.000 0.428 130 P HA 0.033 nan 4.420 nan 0.000 0.270 130 P C -0.506 176.792 177.300 -0.003 0.000 1.223 130 P CA -0.327 62.770 63.100 -0.006 0.000 0.785 130 P CB 0.807 32.499 31.700 -0.013 0.000 0.923 131 V N 2.458 122.367 119.914 -0.008 0.000 2.604 131 V HA 0.315 4.421 4.120 -0.024 0.000 0.305 131 V C 0.131 176.214 176.094 -0.018 0.000 1.043 131 V CA -0.672 61.622 62.300 -0.010 0.000 0.888 131 V CB 2.278 34.094 31.823 -0.011 0.000 0.995 131 V HN 0.257 nan 8.190 nan 0.000 0.429 132 V N 6.300 126.204 119.914 -0.017 0.000 2.483 132 V HA 0.561 4.666 4.120 -0.024 0.000 0.297 132 V C -0.503 175.578 176.094 -0.022 0.000 1.027 132 V CA -0.346 61.938 62.300 -0.027 0.000 0.855 132 V CB 1.758 33.564 31.823 -0.028 0.000 0.995 132 V HN 0.686 nan 8.190 nan 0.000 0.424 133 I N 3.649 124.202 120.570 -0.028 0.000 2.465 133 I HA 0.606 4.761 4.170 -0.024 0.000 0.291 133 I C 1.027 177.112 176.117 -0.054 0.000 1.014 133 I CA -0.316 60.977 61.300 -0.013 0.000 1.093 133 I CB 2.025 40.040 38.000 0.026 0.000 1.267 133 I HN 0.697 nan 8.210 nan 0.000 0.431 134 G N 4.266 113.036 108.800 -0.051 0.000 2.486 134 G HA2 0.183 4.129 3.960 -0.024 0.000 0.272 134 G HA3 0.183 4.129 3.960 -0.024 0.000 0.272 134 G C -0.168 174.658 174.900 -0.124 0.000 1.426 134 G CA -0.331 44.690 45.100 -0.131 0.000 1.058 134 G HN 0.557 nan 8.290 nan 0.000 0.531 135 H N 0.437 119.567 119.070 0.100 0.000 2.481 135 H HA 0.203 4.745 4.556 -0.024 0.000 0.339 135 H C 0.273 175.690 175.328 0.149 0.000 1.131 135 H CA -0.081 56.043 56.048 0.126 0.000 1.301 135 H CB 1.034 30.868 29.762 0.119 0.000 1.476 135 H HN 0.564 nan 8.280 nan 0.000 0.529 136 N N 0.081 118.974 118.700 0.322 0.000 2.754 136 N HA -0.170 4.556 4.740 -0.024 0.000 0.248 136 N C -0.640 175.032 175.510 0.269 0.000 1.093 136 N CA 0.312 53.530 53.050 0.280 0.000 0.699 136 N CB -1.804 36.809 38.487 0.211 0.000 1.016 136 N HN 0.175 nan 8.380 nan 0.000 0.552 137 V N 0.513 120.587 119.914 0.266 0.000 2.465 137 V HA 0.323 4.429 4.120 -0.024 0.000 0.279 137 V C 0.314 176.647 176.094 0.398 0.000 1.045 137 V CA -0.609 61.851 62.300 0.266 0.000 0.938 137 V CB 1.323 33.256 31.823 0.184 0.000 0.986 137 V HN 0.348 nan 8.190 nan 0.000 0.467 138 W N 7.199 128.595 121.300 0.159 0.000 2.329 138 W HA 0.626 5.272 4.660 -0.022 0.000 0.312 138 W C -0.770 175.810 176.519 0.103 0.000 1.054 138 W CA -1.876 55.570 57.345 0.167 0.000 1.245 138 W CB 0.854 30.379 29.460 0.108 0.000 1.255 138 W HN 0.395 nan 8.180 nan 0.000 0.436 139 I N 7.325 128.075 120.570 0.299 0.000 2.330 139 I HA 0.294 4.449 4.170 -0.024 0.000 0.286 139 I C 1.325 177.417 176.117 -0.041 0.000 1.025 139 I CA -0.809 60.511 61.300 0.034 0.000 1.197 139 I CB 0.474 38.519 38.000 0.075 0.000 1.358 139 I HN 0.582 nan 8.210 nan 0.000 0.467 140 G N 4.301 112.903 108.800 -0.330 0.000 2.562 140 G HA2 0.266 4.212 3.960 -0.024 0.000 0.233 140 G HA3 0.266 4.212 3.960 -0.024 0.000 0.233 140 G C 0.571 175.447 174.900 -0.040 0.000 1.266 140 G CA -0.276 44.676 45.100 -0.246 0.000 0.852 140 G HN 0.754 nan 8.290 nan 0.000 0.581 141 G N -0.464 108.361 108.800 0.041 0.000 2.554 141 G HA2 0.353 4.298 3.960 -0.024 0.000 0.238 141 G HA3 0.353 4.298 3.960 -0.024 0.000 0.238 141 G C 0.886 175.796 174.900 0.016 0.000 1.259 141 G CA -0.222 44.918 45.100 0.067 0.000 0.843 141 G HN 0.775 nan 8.290 nan 0.000 0.582 142 R N -1.432 119.080 120.500 0.020 0.000 4.000 142 R HA -0.179 4.147 4.340 -0.024 0.000 0.362 142 R C 0.938 177.204 176.300 -0.057 0.000 1.183 142 R CA 0.884 56.970 56.100 -0.022 0.000 1.011 142 R CB -2.118 28.169 30.300 -0.023 0.000 1.501 142 R HN 1.144 nan 8.270 nan 0.000 0.553 143 A N 0.365 123.153 122.820 -0.052 0.000 2.366 143 A HA 0.526 4.832 4.320 -0.024 0.000 0.249 143 A C 0.361 177.890 177.584 -0.091 0.000 1.084 143 A CA -0.068 51.924 52.037 -0.074 0.000 0.794 143 A CB 0.981 19.934 19.000 -0.078 0.000 1.034 143 A HN 0.030 nan 8.150 nan 0.000 0.491 144 V N 2.631 122.480 119.914 -0.108 0.000 2.531 144 V HA 0.349 4.454 4.120 -0.024 0.000 0.301 144 V C -0.847 175.159 176.094 -0.147 0.000 1.034 144 V CA -0.460 61.740 62.300 -0.167 0.000 0.865 144 V CB 1.528 33.277 31.823 -0.122 0.000 0.995 144 V HN 0.656 nan 8.190 nan 0.000 0.424 145 I N 4.408 124.854 120.570 -0.205 0.000 2.355 145 I HA 0.447 4.602 4.170 -0.024 0.000 0.288 145 I C 0.162 176.218 176.117 -0.102 0.000 0.999 145 I CA -0.572 60.657 61.300 -0.119 0.000 1.163 145 I CB 1.382 39.329 38.000 -0.088 0.000 1.316 145 I HN 0.550 nan 8.210 nan 0.000 0.454 146 N N 7.255 125.948 118.700 -0.011 0.000 2.463 146 N HA 0.395 5.120 4.740 -0.024 0.000 0.270 146 N C -2.442 173.105 175.510 0.063 0.000 1.205 146 N CA -1.302 51.791 53.050 0.072 0.000 0.974 146 N CB 0.807 39.341 38.487 0.077 0.000 1.197 146 N HN 0.211 nan 8.380 nan 0.000 0.504 147 P HA 0.101 nan 4.420 nan 0.000 0.268 147 P C 0.679 177.998 177.300 0.032 0.000 1.205 147 P CA 0.538 63.664 63.100 0.044 0.000 0.771 147 P CB 0.393 32.098 31.700 0.008 0.000 0.858 148 G N 0.848 109.663 108.800 0.025 0.000 2.199 148 G HA2 -0.217 3.729 3.960 -0.024 0.000 0.254 148 G HA3 -0.217 3.729 3.960 -0.024 0.000 0.254 148 G C 0.094 175.005 174.900 0.018 0.000 0.982 148 G CA -0.155 44.960 45.100 0.025 0.000 0.632 148 G HN 0.535 nan 8.290 nan 0.000 0.529 149 V N 1.908 121.831 119.914 0.014 0.000 2.555 149 V HA 0.503 4.608 4.120 -0.024 0.000 0.286 149 V C 0.779 176.875 176.094 0.004 0.000 1.044 149 V CA 0.767 63.072 62.300 0.009 0.000 1.026 149 V CB 1.445 33.270 31.823 0.003 0.000 0.981 149 V HN 0.308 nan 8.190 nan 0.000 0.480 150 T N 6.685 121.243 114.554 0.006 0.000 2.779 150 T HA 0.619 4.954 4.350 -0.024 0.000 0.280 150 T C -0.267 174.438 174.700 0.007 0.000 0.987 150 T CA -0.150 61.953 62.100 0.004 0.000 0.966 150 T CB 0.847 69.719 68.868 0.007 0.000 0.933 150 T HN 0.380 nan 8.240 nan 0.000 0.442 151 I N 2.704 123.277 120.570 0.006 0.000 2.362 151 I HA 0.424 4.580 4.170 -0.024 0.000 0.289 151 I C 1.208 177.338 176.117 0.021 0.000 0.994 151 I CA -0.761 60.547 61.300 0.012 0.000 1.158 151 I CB 1.375 39.383 38.000 0.013 0.000 1.315 151 I HN 0.693 nan 8.210 nan 0.000 0.451 152 G N 4.359 113.179 108.800 0.034 0.000 2.664 152 G HA2 0.057 4.003 3.960 -0.024 0.000 0.242 152 G HA3 0.057 4.003 3.960 -0.024 0.000 0.242 152 G C -0.255 174.682 174.900 0.063 0.000 1.225 152 G CA -0.504 44.625 45.100 0.049 0.000 0.849 152 G HN 0.565 nan 8.290 nan 0.000 0.581 153 D N 0.678 121.125 120.400 0.079 0.000 2.488 153 D HA 0.013 4.638 4.640 -0.024 0.000 0.238 153 D C 0.808 177.182 176.300 0.122 0.000 1.138 153 D CA 0.468 54.538 54.000 0.116 0.000 0.873 153 D CB 0.449 41.337 40.800 0.148 0.000 1.183 153 D HN 0.444 nan 8.370 nan 0.000 0.458 154 N N -1.026 117.761 118.700 0.144 0.000 2.828 154 N HA -0.191 4.535 4.740 -0.024 0.000 0.248 154 N C -0.194 175.394 175.510 0.129 0.000 1.044 154 N CA 1.036 54.172 53.050 0.144 0.000 0.851 154 N CB -1.604 36.958 38.487 0.124 0.000 1.136 154 N HN 0.548 nan 8.380 nan 0.000 0.572 155 A N 0.268 123.154 122.820 0.110 0.000 2.407 155 A HA 0.546 4.851 4.320 -0.024 0.000 0.248 155 A C 0.542 178.176 177.584 0.084 0.000 1.082 155 A CA -0.033 52.045 52.037 0.069 0.000 0.785 155 A CB 0.864 19.887 19.000 0.038 0.000 1.020 155 A HN 0.076 nan 8.150 nan 0.000 0.489 156 V N 3.568 123.494 119.914 0.019 0.000 2.540 156 V HA 0.326 4.432 4.120 -0.024 0.000 0.302 156 V C -0.601 175.400 176.094 -0.155 0.000 1.035 156 V CA -0.543 61.738 62.300 -0.031 0.000 0.873 156 V CB 1.528 33.340 31.823 -0.019 0.000 0.992 156 V HN 0.671 nan 8.190 nan 0.000 0.428 157 I N 4.071 124.506 120.570 -0.226 0.000 2.330 157 I HA 0.517 4.672 4.170 -0.024 0.000 0.289 157 I C 0.774 176.675 176.117 -0.359 0.000 1.001 157 I CA -0.507 60.655 61.300 -0.230 0.000 1.193 157 I CB 1.150 39.061 38.000 -0.148 0.000 1.345 157 I HN 0.706 nan 8.210 nan 0.000 0.461 158 A N 5.364 128.004 122.820 -0.299 0.000 2.483 158 A HA 0.327 4.632 4.320 -0.024 0.000 0.238 158 A C 0.884 178.320 177.584 -0.247 0.000 1.070 158 A CA -0.189 51.664 52.037 -0.306 0.000 0.770 158 A CB 0.002 18.879 19.000 -0.205 0.000 1.008 158 A HN 0.856 nan 8.150 nan 0.000 0.497 159 S N 1.058 116.623 115.700 -0.225 0.000 2.558 159 S HA 0.394 4.849 4.470 -0.024 0.000 0.287 159 S C 1.334 175.874 174.600 -0.099 0.000 1.321 159 S CA 0.181 58.301 58.200 -0.134 0.000 1.048 159 S CB 0.418 63.573 63.200 -0.075 0.000 0.844 159 S HN 2.551 nan 8.310 nan 0.000 0.512 160 G N 0.892 109.646 108.800 -0.076 0.000 2.189 160 G HA2 -0.112 3.833 3.960 -0.024 0.000 0.267 160 G HA3 -0.112 3.833 3.960 -0.024 0.000 0.267 160 G C 0.347 175.204 174.900 -0.072 0.000 0.975 160 G CA 0.188 45.249 45.100 -0.065 0.000 0.644 160 G HN 1.746 nan 8.290 nan 0.000 0.537 161 A N -0.292 122.475 122.820 -0.088 0.000 2.477 161 A HA 0.598 4.904 4.320 -0.024 0.000 0.246 161 A C 0.424 177.965 177.584 -0.072 0.000 1.078 161 A CA 0.499 52.486 52.037 -0.084 0.000 0.770 161 A CB 0.943 19.881 19.000 -0.104 0.000 1.011 161 A HN 1.120 nan 8.150 nan 0.000 0.494 162 V N 4.390 124.271 119.914 -0.056 0.000 2.311 162 V HA 0.221 4.327 4.120 -0.024 0.000 0.275 162 V C -0.163 175.910 176.094 -0.036 0.000 1.022 162 V CA -0.407 61.867 62.300 -0.043 0.000 0.830 162 V CB 1.123 32.930 31.823 -0.025 0.000 1.012 162 V HN 0.593 nan 8.190 nan 0.000 0.452 163 V N 5.172 125.062 119.914 -0.040 0.000 2.368 163 V HA 0.241 4.347 4.120 -0.024 0.000 0.266 163 V C 1.269 177.355 176.094 -0.013 0.000 1.045 163 V CA 0.428 62.707 62.300 -0.034 0.000 0.899 163 V CB 1.090 32.887 31.823 -0.043 0.000 1.006 163 V HN 1.016 nan 8.190 nan 0.000 0.470 164 T N 1.233 115.784 114.554 -0.005 0.000 2.985 164 T HA 0.248 4.583 4.350 -0.024 0.000 0.254 164 T C 0.429 175.136 174.700 0.013 0.000 1.021 164 T CA -0.174 61.932 62.100 0.010 0.000 0.957 164 T CB 0.181 69.057 68.868 0.013 0.000 1.047 164 T HN 0.656 nan 8.240 nan 0.000 0.511 165 K N 0.308 120.711 120.400 0.006 0.000 2.409 165 K HA 0.646 4.952 4.320 -0.024 0.000 0.252 165 K C -1.657 174.948 176.600 0.008 0.000 1.036 165 K CA -1.078 55.216 56.287 0.011 0.000 0.871 165 K CB 0.777 33.286 32.500 0.015 0.000 1.374 165 K HN -0.266 nan 8.250 nan 0.000 0.459 166 D N 0.859 121.268 120.400 0.016 0.000 2.472 166 D HA 0.094 4.720 4.640 -0.024 0.000 0.237 166 D C -0.584 175.724 176.300 0.013 0.000 1.141 166 D CA -0.026 53.984 54.000 0.017 0.000 0.875 166 D CB 0.909 41.725 40.800 0.027 0.000 1.192 166 D HN 0.255 nan 8.370 nan 0.000 0.450 167 V N 4.679 124.598 119.914 0.008 0.000 2.370 167 V HA 0.275 4.381 4.120 -0.024 0.000 0.283 167 V C -2.013 174.096 176.094 0.025 0.000 1.023 167 V CA -1.647 60.650 62.300 -0.005 0.000 0.857 167 V CB 1.509 33.317 31.823 -0.026 0.000 0.985 167 V HN 0.444 nan 8.190 nan 0.000 0.443 168 P HA 0.193 nan 4.420 nan 0.000 0.269 168 P C -0.125 177.239 177.300 0.107 0.000 1.215 168 P CA -0.069 63.104 63.100 0.121 0.000 0.780 168 P CB 0.506 32.365 31.700 0.266 0.000 0.898 169 A N 2.648 125.539 122.820 0.118 0.000 2.555 169 A HA 0.038 4.343 4.320 -0.024 0.000 0.233 169 A C 0.917 178.589 177.584 0.147 0.000 1.060 169 A CA 0.207 52.312 52.037 0.114 0.000 0.759 169 A CB -0.888 18.176 19.000 0.107 0.000 0.995 169 A HN 0.756 nan 8.150 nan 0.000 0.506 170 N N -1.982 116.793 118.700 0.124 0.000 2.782 170 N HA -0.188 4.537 4.740 -0.024 0.000 0.251 170 N C -0.048 175.533 175.510 0.119 0.000 1.101 170 N CA 1.273 54.404 53.050 0.135 0.000 0.764 170 N CB -1.713 36.873 38.487 0.165 0.000 1.122 170 N HN 1.284 nan 8.380 nan 0.000 0.561 171 A N -0.235 122.599 122.820 0.024 0.000 2.340 171 A HA 0.728 5.033 4.320 -0.024 0.000 0.331 171 A C 0.234 177.716 177.584 -0.171 0.000 1.140 171 A CA -0.473 51.460 52.037 -0.173 0.000 0.801 171 A CB 1.702 20.506 19.000 -0.327 0.000 1.234 171 A HN -0.001 nan 8.150 nan 0.000 0.469 172 V N 2.466 122.229 119.914 -0.251 0.000 2.394 172 V HA 0.512 4.617 4.120 -0.024 0.000 0.282 172 V C 0.048 175.990 176.094 -0.253 0.000 1.031 172 V CA -0.403 61.776 62.300 -0.203 0.000 0.881 172 V CB 1.031 32.760 31.823 -0.156 0.000 0.982 172 V HN 0.938 nan 8.190 nan 0.000 0.451 173 V N 2.271 122.062 119.914 -0.205 0.000 2.628 173 V HA 1.105 5.210 4.120 -0.024 0.000 0.306 173 V C 0.152 176.152 176.094 -0.157 0.000 1.045 173 V CA -0.164 62.026 62.300 -0.184 0.000 0.905 173 V CB 1.407 33.139 31.823 -0.153 0.000 0.997 173 V HN 0.969 nan 8.190 nan 0.000 0.436 174 G N 0.883 109.603 108.800 -0.133 0.000 2.695 174 G HA2 0.929 4.875 3.960 -0.024 0.000 0.290 174 G HA3 0.929 4.875 3.960 -0.024 0.000 0.290 174 G C -0.128 174.720 174.900 -0.086 0.000 1.410 174 G CA -0.055 44.977 45.100 -0.114 0.000 0.844 174 G HN 2.200 nan 8.290 nan 0.000 0.478 175 G N -0.216 108.540 108.800 -0.073 0.000 2.566 175 G HA2 0.333 4.278 3.960 -0.024 0.000 0.599 175 G HA3 0.333 4.278 3.960 -0.024 0.000 0.599 175 G C -1.010 173.862 174.900 -0.047 0.000 1.292 175 G CA -0.010 45.057 45.100 -0.054 0.000 0.922 175 G HN 1.723 nan 8.290 nan 0.000 0.514 176 N N 0.989 119.668 118.700 -0.035 0.000 2.571 176 N HA 0.543 5.268 4.740 -0.024 0.000 0.286 176 N C -2.070 173.430 175.510 -0.017 0.000 1.138 176 N CA -0.986 52.048 53.050 -0.026 0.000 0.859 176 N CB 1.361 39.834 38.487 -0.025 0.000 1.414 176 N HN 0.697 nan 8.380 nan 0.000 0.529 177 P HA 0.304 nan 4.420 nan 0.000 0.271 177 P C -0.393 176.891 177.300 -0.027 0.000 1.216 177 P CA -0.476 62.615 63.100 -0.016 0.000 0.776 177 P CB 0.652 32.348 31.700 -0.006 0.000 0.881 178 A N 3.381 126.179 122.820 -0.036 0.000 2.531 178 A HA 0.219 4.524 4.320 -0.024 0.000 0.236 178 A C 0.350 177.903 177.584 -0.053 0.000 1.062 178 A CA 0.260 52.265 52.037 -0.054 0.000 0.760 178 A CB -0.088 18.872 19.000 -0.066 0.000 0.995 178 A HN 0.580 nan 8.150 nan 0.000 0.501 179 K N 1.160 121.519 120.400 -0.069 0.000 2.435 179 K HA 0.477 4.782 4.320 -0.024 0.000 0.251 179 K C -1.140 175.381 176.600 -0.131 0.000 0.954 179 K CA -0.972 55.271 56.287 -0.073 0.000 0.820 179 K CB 2.230 34.703 32.500 -0.046 0.000 1.292 179 K HN 0.415 nan 8.250 nan 0.000 0.436 180 V N 4.087 123.895 119.914 -0.178 0.000 2.540 180 V HA -0.049 4.057 4.120 -0.024 0.000 0.297 180 V C 1.490 177.410 176.094 -0.291 0.000 1.024 180 V CA 0.547 62.634 62.300 -0.354 0.000 1.105 180 V CB -0.238 31.202 31.823 -0.638 0.000 0.938 180 V HN 0.754 nan 8.190 nan 0.000 0.482 181 I N 1.730 122.117 120.570 -0.305 0.000 2.947 181 I HA 0.401 4.557 4.170 -0.024 0.000 0.263 181 I C 0.873 176.861 176.117 -0.215 0.000 1.130 181 I CA 0.386 61.570 61.300 -0.194 0.000 1.448 181 I CB 0.298 38.218 38.000 -0.134 0.000 1.222 181 I HN 0.465 nan 8.210 nan 0.000 0.453 182 K N 0.530 120.741 120.400 -0.315 0.000 2.427 182 K HA 0.383 4.689 4.320 -0.024 0.000 0.252 182 K C -2.227 174.150 176.600 -0.371 0.000 0.931 182 K CA -0.600 55.557 56.287 -0.215 0.000 0.793 182 K CB 1.816 34.257 32.500 -0.098 0.000 1.211 182 K HN 0.140 nan 8.250 nan 0.000 0.426 183 W N 5.526 126.834 121.300 0.013 0.000 2.349 183 W HA 0.332 4.979 4.660 -0.022 0.000 0.309 183 W C 0.773 177.305 176.519 0.022 0.000 1.083 183 W CA -0.696 56.659 57.345 0.017 0.000 1.224 183 W CB 0.791 30.259 29.460 0.015 0.000 1.256 183 W HN 0.498 nan 8.180 nan 0.000 0.461 184 L N 3.470 124.822 121.223 0.215 0.000 2.131 184 L HA 0.124 4.450 4.340 -0.024 0.000 0.206 184 L C 1.372 178.328 176.870 0.142 0.000 1.087 184 L CA 1.608 56.535 54.840 0.144 0.000 0.767 184 L CB -0.825 41.300 42.059 0.109 0.000 0.917 184 L HN 0.549 nan 8.230 nan 0.000 0.441 185 K N 0.000 120.500 120.400 0.166 0.000 2.780 185 K HA 0.000 4.305 4.320 -0.024 0.000 0.191 185 K CA 0.000 56.356 56.287 0.115 0.000 0.838 185 K CB 0.000 nan 32.500 nan 0.000 1.064 185 K HN 0.000 nan 8.250 nan 0.000 0.543