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 3m0z_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXKLTPNFYR DRVCLNVLAG SKDNAREIYD AAEGHVLVGV LSKNYPDVAS DATA SEQUENCE AVVDXRDYAK LIDNALSVGL GAGDPNQSAX VSEISRQVQP QHVNQVFTGV DATA SEQUENCE ATSRALLGQN ETVVNGLVSP TGTPGXVKIS TGPLSSGAAD GIVPLETAIA DATA SEQUENCE LLKDXGGSSI KYFPXGGLKH RAEFEAVAKA CAAHDFWLEP TGGIDLENYS DATA SEQUENCE EILKIALDAG VSKIIPHIYS SIIDKASGNT RPADVRQLLE XTKQLVK 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.591 177.584 0.011 0.000 1.274 0 A CA 0.000 52.044 52.037 0.012 0.000 0.836 0 A CB 0.000 19.009 19.000 0.015 0.000 0.831 3 L N 2.063 123.319 121.223 0.056 0.000 2.640 3 L HA 0.157 4.496 4.340 -0.000 0.000 0.230 3 L C 0.624 177.551 176.870 0.095 0.000 1.123 3 L CA 0.111 54.990 54.840 0.065 0.000 0.900 3 L CB 0.828 42.923 42.059 0.061 0.000 1.146 3 L HN 0.716 nan 8.230 nan 0.000 0.484 4 T N -2.928 111.690 114.554 0.106 0.000 2.925 4 T HA 0.542 4.892 4.350 -0.000 0.000 0.285 4 T C -2.717 172.044 174.700 0.101 0.000 1.021 4 T CA -2.274 59.914 62.100 0.148 0.000 1.042 4 T CB 2.021 70.998 68.868 0.183 0.000 1.037 4 T HN -0.280 nan 8.240 nan 0.000 0.481 5 P HA 0.259 nan 4.420 nan 0.000 0.272 5 P C -0.362 176.867 177.300 -0.118 0.000 1.230 5 P CA -0.647 62.369 63.100 -0.141 0.000 0.788 5 P CB 0.341 31.738 31.700 -0.504 0.000 0.949 6 N N 1.701 120.325 118.700 -0.127 0.000 3.034 6 N HA 0.165 4.905 4.740 -0.000 0.000 0.265 6 N C -0.572 174.989 175.510 0.084 0.000 1.166 6 N CA 0.006 53.067 53.050 0.017 0.000 1.081 6 N CB -0.752 37.733 38.487 -0.004 0.000 1.378 6 N HN 0.315 nan 8.380 nan 0.000 0.520 7 F N 1.084 121.087 119.950 0.090 0.000 2.538 7 F HA 0.024 4.551 4.527 -0.000 0.000 0.371 7 F C 1.051 176.870 175.800 0.031 0.000 1.087 7 F CA -0.571 57.451 58.000 0.036 0.000 1.250 7 F CB 0.242 39.183 39.000 -0.098 0.000 1.110 7 F HN 0.324 nan 8.300 nan 0.000 0.570 8 Y N 5.268 125.536 120.300 -0.054 0.000 2.544 8 Y HA 0.159 4.708 4.550 -0.001 0.000 0.330 8 Y C 0.843 176.665 175.900 -0.130 0.000 1.136 8 Y CA -0.851 57.009 58.100 -0.400 0.000 1.417 8 Y CB 0.214 38.335 38.460 -0.565 0.000 1.229 8 Y HN 0.571 nan 8.280 nan 0.000 0.532 9 R N 4.090 124.114 120.500 -0.792 0.000 3.741 9 R HA -0.276 4.064 4.340 -0.000 0.000 0.292 9 R C -0.355 175.804 176.300 -0.234 0.000 1.176 9 R CA 1.170 56.956 56.100 -0.524 0.000 0.794 9 R CB -2.167 27.783 30.300 -0.584 0.000 1.213 9 R HN 1.042 nan 8.270 nan 0.000 0.494 10 D N -2.133 118.191 120.400 -0.127 0.000 2.945 10 D HA -0.239 4.400 4.640 -0.000 0.000 0.225 10 D C 1.058 177.211 176.300 -0.245 0.000 1.158 10 D CA 1.854 55.776 54.000 -0.130 0.000 0.805 10 D CB -0.404 40.312 40.800 -0.139 0.000 1.098 10 D HN 0.484 nan 8.370 nan 0.000 0.426 11 R N -0.640 119.791 120.500 -0.115 0.000 2.437 11 R HA 0.284 4.624 4.340 -0.000 0.000 0.184 11 R C -0.156 176.179 176.300 0.058 0.000 0.850 11 R CA 0.821 56.846 56.100 -0.124 0.000 1.073 11 R CB 1.155 31.422 30.300 -0.054 0.000 1.336 11 R HN 0.008 nan 8.270 nan 0.000 0.640 12 V N 0.071 120.145 119.914 0.267 0.000 2.709 12 V HA 0.452 4.571 4.120 -0.000 0.000 0.308 12 V C -1.199 175.051 176.094 0.259 0.000 1.062 12 V CA -1.105 61.373 62.300 0.296 0.000 0.901 12 V CB 1.762 33.702 31.823 0.194 0.000 1.003 12 V HN 0.301 nan 8.190 nan 0.000 0.425 13 C N 6.225 125.581 119.300 0.094 0.000 2.482 13 C HA 0.693 5.153 4.460 -0.000 0.000 0.317 13 C C -0.204 174.725 174.990 -0.102 0.000 1.197 13 C CA -0.606 58.313 59.018 -0.166 0.000 1.432 13 C CB 0.237 27.547 27.740 -0.716 0.000 2.062 13 C HN 0.900 nan 8.230 nan 0.000 0.471 14 L N 5.037 126.217 121.223 -0.072 0.000 2.464 14 L HA 0.412 4.752 4.340 -0.000 0.000 0.264 14 L C 0.347 177.116 176.870 -0.168 0.000 1.199 14 L CA 0.147 54.941 54.840 -0.076 0.000 0.818 14 L CB 0.381 42.398 42.059 -0.071 0.000 1.102 14 L HN 0.700 nan 8.230 nan 0.000 0.473 15 N N 1.306 119.882 118.700 -0.207 0.000 2.480 15 N HA 0.520 5.259 4.740 -0.000 0.000 0.289 15 N C -1.423 174.038 175.510 -0.083 0.000 1.073 15 N CA -0.270 52.605 53.050 -0.293 0.000 0.885 15 N CB 1.975 39.999 38.487 -0.771 0.000 1.421 15 N HN 0.417 nan 8.380 nan 0.000 0.503 16 V N 0.849 120.766 119.914 0.005 0.000 3.130 16 V HA 0.663 4.783 4.120 -0.000 0.000 0.310 16 V C -0.569 175.549 176.094 0.041 0.000 1.158 16 V CA -0.979 61.388 62.300 0.112 0.000 1.029 16 V CB 1.931 33.783 31.823 0.049 0.000 1.057 16 V HN 0.372 nan 8.190 nan 0.000 0.436 17 L N 2.412 123.633 121.223 -0.004 0.000 2.334 17 L HA 0.812 5.152 4.340 -0.000 0.000 0.277 17 L C 0.683 177.521 176.870 -0.053 0.000 1.075 17 L CA -0.412 54.361 54.840 -0.112 0.000 0.804 17 L CB 1.523 43.438 42.059 -0.241 0.000 1.174 17 L HN 0.999 nan 8.230 nan 0.000 0.438 18 A N 1.467 124.253 122.820 -0.057 0.000 2.309 18 A HA 0.539 4.858 4.320 -0.000 0.000 0.298 18 A C 0.928 178.522 177.584 0.017 0.000 1.165 18 A CA 0.002 52.048 52.037 0.016 0.000 0.821 18 A CB 1.003 20.054 19.000 0.086 0.000 1.102 18 A HN 0.931 nan 8.150 nan 0.000 0.500 19 G N 0.389 109.216 108.800 0.046 0.000 2.939 19 G HA2 0.387 4.347 3.960 -0.000 0.000 0.210 19 G HA3 0.387 4.347 3.960 -0.000 0.000 0.210 19 G C 0.456 175.408 174.900 0.087 0.000 1.160 19 G CA 0.943 46.068 45.100 0.041 0.000 0.770 19 G HN 1.682 nan 8.290 nan 0.000 0.543 20 S N -2.120 113.672 115.700 0.154 0.000 2.627 20 S HA 0.336 4.806 4.470 -0.000 0.000 0.268 20 S C 0.311 174.997 174.600 0.143 0.000 1.130 20 S CA -0.657 57.629 58.200 0.143 0.000 0.819 20 S CB 1.223 64.451 63.200 0.047 0.000 1.100 20 S HN -0.036 nan 8.310 nan 0.000 0.465 21 K N 0.294 120.623 120.400 -0.119 0.000 2.057 21 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 21 K C 0.965 177.502 176.600 -0.105 0.000 1.049 21 K CA 1.964 58.057 56.287 -0.323 0.000 0.931 21 K CB -0.375 31.838 32.500 -0.479 0.000 0.714 21 K HN 0.538 nan 8.250 nan 0.000 0.440 22 D N 0.358 120.722 120.400 -0.061 0.000 2.144 22 D HA -0.167 4.473 4.640 -0.000 0.000 0.199 22 D C 1.561 177.868 176.300 0.012 0.000 0.984 22 D CA 0.900 54.885 54.000 -0.024 0.000 0.834 22 D CB -0.365 40.423 40.800 -0.020 0.000 0.955 22 D HN 0.253 nan 8.370 nan 0.000 0.465 23 N N 0.234 118.954 118.700 0.034 0.000 2.166 23 N HA -0.166 4.574 4.740 -0.000 0.000 0.186 23 N C 1.761 177.316 175.510 0.075 0.000 1.019 23 N CA 1.052 54.133 53.050 0.051 0.000 0.856 23 N CB 0.107 38.628 38.487 0.056 0.000 0.993 23 N HN 0.049 nan 8.380 nan 0.000 0.426 24 A N 1.920 124.810 122.820 0.117 0.000 1.892 24 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 24 A C 2.242 179.886 177.584 0.100 0.000 1.188 24 A CA 1.285 53.404 52.037 0.138 0.000 0.631 24 A CB -0.764 18.384 19.000 0.246 0.000 0.822 24 A HN 0.366 nan 8.150 nan 0.000 0.447 25 R N -0.165 120.373 120.500 0.063 0.000 2.075 25 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 25 R C 1.952 178.311 176.300 0.097 0.000 1.126 25 R CA 1.687 57.830 56.100 0.071 0.000 0.963 25 R CB -0.302 30.015 30.300 0.027 0.000 0.858 25 R HN 0.702 nan 8.270 nan 0.000 0.435 26 E N 0.238 120.474 120.200 0.060 0.000 2.150 26 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 26 E C 2.083 178.709 176.600 0.044 0.000 0.985 26 E CA 1.165 57.591 56.400 0.043 0.000 0.814 26 E CB -0.081 29.634 29.700 0.024 0.000 0.752 26 E HN 0.413 nan 8.360 nan 0.000 0.466 27 I N 0.366 120.973 120.570 0.061 0.000 2.179 27 I HA -0.299 3.870 4.170 -0.000 0.000 0.242 27 I C 2.406 178.563 176.117 0.067 0.000 1.088 27 I CA 1.158 62.489 61.300 0.051 0.000 1.357 27 I CB -0.280 37.755 38.000 0.059 0.000 1.051 27 I HN 0.100 nan 8.210 nan 0.000 0.409 28 Y N 1.664 121.950 120.300 -0.023 0.000 2.165 28 Y HA -0.342 4.208 4.550 -0.001 0.000 0.286 28 Y C 2.315 178.188 175.900 -0.044 0.000 1.155 28 Y CA 2.073 60.151 58.100 -0.037 0.000 1.164 28 Y CB -0.342 38.101 38.460 -0.029 0.000 0.978 28 Y HN 0.246 nan 8.280 nan 0.000 0.513 29 D N -0.160 120.249 120.400 0.015 0.000 2.097 29 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 29 D C 2.197 178.444 176.300 -0.090 0.000 0.989 29 D CA 1.569 55.537 54.000 -0.053 0.000 0.827 29 D CB -0.435 40.371 40.800 0.011 0.000 0.966 29 D HN 0.400 nan 8.370 nan 0.000 0.456 30 A N 0.505 123.291 122.820 -0.057 0.000 1.933 30 A HA 0.062 4.382 4.320 -0.000 0.000 0.218 30 A C 2.243 179.776 177.584 -0.085 0.000 1.175 30 A CA 2.070 54.071 52.037 -0.059 0.000 0.628 30 A CB -0.679 18.297 19.000 -0.041 0.000 0.814 30 A HN 0.325 nan 8.150 nan 0.000 0.444 31 A N -1.142 121.611 122.820 -0.113 0.000 2.251 31 A HA 0.318 4.638 4.320 -0.000 0.000 0.209 31 A C 0.610 178.105 177.584 -0.149 0.000 1.187 31 A CA 0.711 52.679 52.037 -0.114 0.000 0.823 31 A CB -0.524 18.414 19.000 -0.105 0.000 0.846 31 A HN 0.573 nan 8.150 nan 0.000 0.486 32 E N -2.380 117.689 120.200 -0.219 0.000 2.440 32 E HA -0.279 4.071 4.350 -0.000 0.000 0.246 32 E C 0.939 177.195 176.600 -0.573 0.000 1.165 32 E CA 0.480 56.715 56.400 -0.276 0.000 0.726 32 E CB -2.029 27.621 29.700 -0.083 0.000 1.271 32 E HN 1.483 nan 8.360 nan 0.000 0.397 33 G N 0.058 108.378 108.800 -0.801 0.000 2.205 33 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.261 33 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.261 33 G C 0.135 174.688 174.900 -0.579 0.000 0.980 33 G CA 0.420 44.881 45.100 -1.065 0.000 0.632 33 G HN 0.509 nan 8.290 nan 0.000 0.533 34 H N -0.070 118.879 119.070 -0.202 0.000 2.768 34 H HA 0.566 5.121 4.556 -0.000 0.000 0.228 34 H C 0.079 175.329 175.328 -0.129 0.000 1.812 34 H CA 0.761 56.743 56.048 -0.109 0.000 1.273 34 H CB 0.017 29.764 29.762 -0.026 0.000 1.631 34 H HN 0.393 nan 8.280 nan 0.000 0.526 35 V N 1.429 121.312 119.914 -0.052 0.000 3.178 35 V HA 0.367 4.487 4.120 -0.000 0.000 0.302 35 V C -1.518 174.552 176.094 -0.040 0.000 1.262 35 V CA -0.876 61.391 62.300 -0.054 0.000 1.030 35 V CB 3.178 34.987 31.823 -0.024 0.000 1.074 35 V HN 0.284 nan 8.190 nan 0.000 0.438 36 L N 4.906 126.063 121.223 -0.109 0.000 2.333 36 L HA 0.639 4.979 4.340 -0.000 0.000 0.280 36 L C -0.746 176.080 176.870 -0.074 0.000 1.004 36 L CA -0.846 53.928 54.840 -0.109 0.000 0.820 36 L CB 1.972 43.878 42.059 -0.255 0.000 1.247 36 L HN 0.425 nan 8.230 nan 0.000 0.416 37 V N 2.527 122.427 119.914 -0.024 0.000 2.364 37 V HA 0.405 4.525 4.120 -0.000 0.000 0.272 37 V C 0.800 176.861 176.094 -0.055 0.000 1.036 37 V CA -0.519 61.770 62.300 -0.019 0.000 0.880 37 V CB 1.219 33.055 31.823 0.022 0.000 0.991 37 V HN 0.854 nan 8.190 nan 0.000 0.460 38 G N 4.103 112.861 108.800 -0.070 0.000 2.370 38 G HA2 0.514 4.474 3.960 -0.000 0.000 0.272 38 G HA3 0.514 4.474 3.960 -0.000 0.000 0.272 38 G C -0.735 174.061 174.900 -0.173 0.000 1.208 38 G CA -0.166 44.878 45.100 -0.093 0.000 0.856 38 G HN 0.563 nan 8.290 nan 0.000 0.500 39 V N 3.395 123.197 119.914 -0.187 0.000 2.638 39 V HA 0.415 4.535 4.120 -0.000 0.000 0.306 39 V C -0.049 175.982 176.094 -0.104 0.000 1.052 39 V CA -0.684 61.467 62.300 -0.248 0.000 0.885 39 V CB 1.778 33.325 31.823 -0.460 0.000 0.999 39 V HN 0.628 nan 8.190 nan 0.000 0.424 40 L N 2.798 123.987 121.223 -0.056 0.000 2.295 40 L HA 0.415 4.754 4.340 -0.000 0.000 0.285 40 L C 1.652 178.581 176.870 0.099 0.000 1.035 40 L CA -0.076 54.755 54.840 -0.016 0.000 0.806 40 L CB 1.711 43.728 42.059 -0.070 0.000 1.214 40 L HN 0.792 nan 8.230 nan 0.000 0.426 41 S N 2.478 118.230 115.700 0.087 0.000 2.374 41 S HA -0.237 4.233 4.470 -0.000 0.000 0.227 41 S C 1.792 176.483 174.600 0.150 0.000 1.037 41 S CA 1.801 60.084 58.200 0.138 0.000 1.024 41 S CB -0.037 63.197 63.200 0.057 0.000 0.861 41 S HN 0.701 nan 8.310 nan 0.000 0.456 42 K N 0.516 120.947 120.400 0.052 0.000 2.442 42 K HA 0.039 4.359 4.320 -0.000 0.000 0.198 42 K C 1.085 177.657 176.600 -0.046 0.000 1.042 42 K CA 1.006 57.298 56.287 0.009 0.000 0.958 42 K CB -0.115 32.377 32.500 -0.014 0.000 0.766 42 K HN 0.344 nan 8.250 nan 0.000 0.474 43 N N -0.008 118.623 118.700 -0.116 0.000 2.521 43 N HA -0.046 4.694 4.740 -0.000 0.000 0.188 43 N C -0.815 174.312 175.510 -0.638 0.000 1.146 43 N CA 0.653 53.486 53.050 -0.361 0.000 0.893 43 N CB 0.203 38.435 38.487 -0.425 0.000 0.975 43 N HN 0.143 nan 8.380 nan 0.000 0.451 44 Y N -0.514 119.779 120.300 -0.012 0.000 2.499 44 Y HA 0.345 4.894 4.550 -0.001 0.000 0.347 44 Y C -1.555 174.343 175.900 -0.004 0.000 0.987 44 Y CA -2.016 56.082 58.100 -0.004 0.000 1.044 44 Y CB 1.859 40.317 38.460 -0.003 0.000 1.245 44 Y HN -0.167 nan 8.280 nan 0.000 0.461 45 P HA -0.018 nan 4.420 nan 0.000 0.231 45 P C -0.671 176.674 177.300 0.074 0.000 1.168 45 P CA 1.176 64.320 63.100 0.073 0.000 0.779 45 P CB 0.926 32.656 31.700 0.051 0.000 0.844 46 D N -2.685 117.773 120.400 0.096 0.000 2.653 46 D HA 0.041 4.680 4.640 -0.000 0.000 0.258 46 D C 0.606 176.929 176.300 0.040 0.000 1.252 46 D CA -0.678 53.355 54.000 0.055 0.000 0.777 46 D CB 1.691 42.515 40.800 0.039 0.000 1.339 46 D HN -0.341 nan 8.370 nan 0.000 0.422 47 V N 1.094 121.015 119.914 0.012 0.000 2.295 47 V HA -0.236 3.883 4.120 -0.000 0.000 0.246 47 V C 2.762 178.832 176.094 -0.041 0.000 1.049 47 V CA 2.857 65.146 62.300 -0.017 0.000 1.024 47 V CB -1.027 30.787 31.823 -0.014 0.000 0.648 47 V HN 0.804 nan 8.190 nan 0.000 0.447 48 A N 0.772 123.579 122.820 -0.022 0.000 1.908 48 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 48 A C 2.549 180.107 177.584 -0.043 0.000 1.181 48 A CA 2.503 54.523 52.037 -0.029 0.000 0.627 48 A CB -0.821 18.173 19.000 -0.011 0.000 0.818 48 A HN 0.699 nan 8.150 nan 0.000 0.445 49 S N 0.271 115.960 115.700 -0.019 0.000 2.368 49 S HA 0.021 4.491 4.470 -0.000 0.000 0.225 49 S C 2.127 176.624 174.600 -0.173 0.000 1.030 49 S CA 1.336 59.531 58.200 -0.008 0.000 0.999 49 S CB -0.790 62.472 63.200 0.102 0.000 0.844 49 S HN 0.926 nan 8.310 nan 0.000 0.459 50 A N 1.607 124.244 122.820 -0.305 0.000 1.933 50 A HA 0.055 4.375 4.320 -0.000 0.000 0.218 50 A C 2.422 179.737 177.584 -0.448 0.000 1.175 50 A CA 1.617 53.197 52.037 -0.762 0.000 0.628 50 A CB -1.170 17.531 19.000 -0.499 0.000 0.814 50 A HN 0.434 nan 8.150 nan 0.000 0.444 51 V N -0.357 119.422 119.914 -0.225 0.000 2.287 51 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 51 V C 2.596 178.620 176.094 -0.116 0.000 1.053 51 V CA 2.082 64.297 62.300 -0.140 0.000 1.027 51 V CB -0.816 30.957 31.823 -0.084 0.000 0.646 51 V HN 0.384 nan 8.190 nan 0.000 0.447 52 V N -0.310 119.544 119.914 -0.100 0.000 2.287 52 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 52 V C 1.330 177.395 176.094 -0.047 0.000 1.053 52 V CA 1.841 64.106 62.300 -0.057 0.000 1.027 52 V CB -0.490 31.314 31.823 -0.032 0.000 0.646 52 V HN 0.587 nan 8.190 nan 0.000 0.447 56 D N -0.209 120.203 120.400 0.020 0.000 2.103 56 D HA -0.076 4.564 4.640 -0.000 0.000 0.199 56 D C 1.411 177.707 176.300 -0.008 0.000 0.978 56 D CA 1.470 55.463 54.000 -0.011 0.000 0.829 56 D CB 0.008 40.785 40.800 -0.037 0.000 0.981 56 D HN 0.281 nan 8.370 nan 0.000 0.464 57 Y N 0.761 121.038 120.300 -0.038 0.000 2.081 57 Y HA -0.236 4.314 4.550 -0.000 0.000 0.280 57 Y C 2.486 178.343 175.900 -0.071 0.000 1.163 57 Y CA 1.716 59.791 58.100 -0.042 0.000 1.135 57 Y CB -0.618 37.827 38.460 -0.025 0.000 0.970 57 Y HN 0.038 nan 8.280 nan 0.000 0.498 58 A N -0.185 122.698 122.820 0.105 0.000 1.908 58 A HA -0.288 4.031 4.320 -0.000 0.000 0.218 58 A C 2.166 179.723 177.584 -0.045 0.000 1.181 58 A CA 2.079 54.121 52.037 0.008 0.000 0.627 58 A CB -0.717 18.282 19.000 -0.000 0.000 0.818 58 A HN 0.463 nan 8.150 nan 0.000 0.445 59 K N -0.389 119.990 120.400 -0.035 0.000 2.147 59 K HA -0.013 4.307 4.320 -0.000 0.000 0.205 59 K C 1.644 178.194 176.600 -0.083 0.000 1.049 59 K CA 1.076 57.330 56.287 -0.055 0.000 0.936 59 K CB -0.287 32.188 32.500 -0.042 0.000 0.722 59 K HN 0.519 nan 8.250 nan 0.000 0.446 60 L N 0.874 122.044 121.223 -0.089 0.000 2.376 60 L HA -0.043 4.296 4.340 -0.000 0.000 0.219 60 L C 1.594 178.357 176.870 -0.179 0.000 1.133 60 L CA 0.659 55.434 54.840 -0.108 0.000 0.816 60 L CB -0.131 41.866 42.059 -0.103 0.000 0.933 60 L HN 0.306 nan 8.230 nan 0.000 0.449 61 I N -5.179 115.229 120.570 -0.269 0.000 3.426 61 I HA 0.305 4.475 4.170 -0.000 0.000 0.329 61 I C -0.726 174.990 176.117 -0.668 0.000 1.553 61 I CA -0.494 60.426 61.300 -0.633 0.000 1.019 61 I CB 0.357 38.011 38.000 -0.577 0.000 1.376 61 I HN -0.130 nan 8.210 nan 0.000 0.525 62 D N 2.563 122.762 120.400 -0.334 0.000 2.708 62 D HA -0.276 4.364 4.640 -0.000 0.000 0.236 62 D C 0.558 176.776 176.300 -0.138 0.000 1.146 62 D CA 1.582 55.471 54.000 -0.187 0.000 0.662 62 D CB -1.323 39.406 40.800 -0.118 0.000 1.059 62 D HN 0.861 nan 8.370 nan 0.000 0.428 63 N N -2.230 116.393 118.700 -0.129 0.000 2.925 63 N HA -0.248 4.491 4.740 -0.000 0.000 0.244 63 N C 0.275 175.753 175.510 -0.053 0.000 1.000 63 N CA 1.289 54.300 53.050 -0.066 0.000 0.895 63 N CB -1.017 37.455 38.487 -0.026 0.000 1.119 63 N HN 0.516 nan 8.380 nan 0.000 0.569 64 A N 0.094 122.851 122.820 -0.105 0.000 3.033 64 A HA 0.417 4.737 4.320 -0.000 0.000 0.250 64 A C 0.258 177.827 177.584 -0.026 0.000 1.633 64 A CA -0.114 51.902 52.037 -0.035 0.000 1.290 64 A CB -0.383 18.642 19.000 0.041 0.000 1.048 64 A HN 0.337 nan 8.150 nan 0.000 0.648 65 L N 0.360 121.576 121.223 -0.013 0.000 2.307 65 L HA 0.622 4.962 4.340 -0.000 0.000 0.282 65 L C 0.176 177.070 176.870 0.040 0.000 1.051 65 L CA 0.029 54.866 54.840 -0.004 0.000 0.804 65 L CB 1.854 43.907 42.059 -0.009 0.000 1.197 65 L HN 0.099 nan 8.230 nan 0.000 0.431 66 S N 4.120 119.845 115.700 0.042 0.000 2.498 66 S HA 0.563 5.033 4.470 -0.000 0.000 0.324 66 S C -0.788 173.862 174.600 0.083 0.000 1.071 66 S CA -0.681 57.611 58.200 0.154 0.000 1.113 66 S CB 0.625 63.931 63.200 0.177 0.000 0.976 66 S HN 0.476 nan 8.310 nan 0.000 0.462 67 V N 5.381 125.334 119.914 0.065 0.000 2.470 67 V HA 0.524 4.643 4.120 -0.000 0.000 0.276 67 V C 1.225 177.339 176.094 0.033 0.000 1.040 67 V CA 0.044 62.352 62.300 0.012 0.000 1.008 67 V CB 0.682 32.499 31.823 -0.010 0.000 0.990 67 V HN 0.920 nan 8.190 nan 0.000 0.477 68 G N 3.236 112.043 108.800 0.012 0.000 2.471 68 G HA2 0.573 4.532 3.960 -0.000 0.000 0.332 68 G HA3 0.573 4.532 3.960 -0.000 0.000 0.332 68 G C 0.354 175.255 174.900 0.001 0.000 1.176 68 G CA -0.748 44.362 45.100 0.016 0.000 0.949 68 G HN 0.587 nan 8.290 nan 0.000 0.488 69 L N 1.127 122.348 121.223 -0.003 0.000 2.013 69 L HA 0.395 4.734 4.340 -0.000 0.000 0.204 69 L C 1.469 178.328 176.870 -0.018 0.000 1.081 69 L CA 1.425 56.261 54.840 -0.007 0.000 0.751 69 L CB -0.648 41.405 42.059 -0.010 0.000 0.901 69 L HN 0.922 nan 8.230 nan 0.000 0.440 70 G N -1.912 106.863 108.800 -0.041 0.000 3.226 70 G HA2 0.328 4.288 3.960 -0.000 0.000 0.685 70 G HA3 0.328 4.288 3.960 -0.000 0.000 0.685 70 G C 0.240 175.116 174.900 -0.040 0.000 1.207 70 G CA -0.664 44.404 45.100 -0.054 0.000 0.877 70 G HN 0.969 nan 8.290 nan 0.000 0.585 71 A N 0.629 123.423 122.820 -0.044 0.000 2.847 71 A HA 0.347 4.667 4.320 -0.000 0.000 0.263 71 A C 2.666 180.251 177.584 0.003 0.000 1.391 71 A CA 1.848 53.877 52.037 -0.013 0.000 0.866 71 A CB -1.452 17.543 19.000 -0.007 0.000 1.057 71 A HN 3.214 nan 8.150 nan 0.000 0.673 72 G N -1.242 107.540 108.800 -0.030 0.000 2.187 72 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.261 72 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.261 72 G C -0.083 174.825 174.900 0.013 0.000 1.000 72 G CA 1.131 46.218 45.100 -0.021 0.000 0.718 72 G HN 1.692 nan 8.290 nan 0.000 0.519 73 D N 0.522 120.925 120.400 0.005 0.000 2.352 73 D HA 0.360 5.000 4.640 -0.000 0.000 0.245 73 D C -0.037 176.274 176.300 0.019 0.000 1.224 73 D CA -2.050 51.960 54.000 0.016 0.000 0.879 73 D CB 1.112 41.919 40.800 0.011 0.000 1.057 73 D HN 0.195 nan 8.370 nan 0.000 0.491 74 P HA -0.095 nan 4.420 nan 0.000 0.226 74 P C 0.398 177.716 177.300 0.030 0.000 1.153 74 P CA 0.677 63.798 63.100 0.035 0.000 0.777 74 P CB 0.252 31.980 31.700 0.048 0.000 0.794 75 N N -0.236 118.479 118.700 0.025 0.000 2.520 75 N HA -0.098 4.642 4.740 -0.000 0.000 0.185 75 N C 1.603 177.124 175.510 0.019 0.000 1.068 75 N CA 0.475 53.539 53.050 0.022 0.000 0.911 75 N CB -0.306 38.193 38.487 0.020 0.000 0.961 75 N HN 0.135 nan 8.380 nan 0.000 0.446 76 Q N -0.069 119.742 119.800 0.018 0.000 2.444 76 Q HA 0.068 4.407 4.340 -0.000 0.000 0.206 76 Q C 1.674 177.683 176.000 0.015 0.000 0.948 76 Q CA 0.200 56.013 55.803 0.017 0.000 0.946 76 Q CB 0.108 28.855 28.738 0.015 0.000 1.027 76 Q HN 0.313 nan 8.270 nan 0.000 0.513 77 S N 0.791 116.501 115.700 0.017 0.000 2.353 77 S HA -0.101 4.369 4.470 -0.000 0.000 0.222 77 S C 1.151 175.757 174.600 0.009 0.000 1.035 77 S CA 0.840 59.049 58.200 0.015 0.000 1.025 77 S CB -0.034 63.179 63.200 0.022 0.000 0.902 77 S HN 0.468 nan 8.310 nan 0.000 0.440 81 S N 0.240 115.933 115.700 -0.011 0.000 2.356 81 S HA -0.234 4.235 4.470 -0.000 0.000 0.223 81 S C 1.663 176.253 174.600 -0.016 0.000 1.032 81 S CA 2.338 60.529 58.200 -0.014 0.000 1.005 81 S CB -0.067 63.126 63.200 -0.012 0.000 0.867 81 S HN 0.688 nan 8.310 nan 0.000 0.449 82 E N 0.610 120.802 120.200 -0.014 0.000 2.072 82 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 82 E C 1.949 178.535 176.600 -0.024 0.000 0.985 82 E CA 0.910 57.301 56.400 -0.016 0.000 0.801 82 E CB -0.147 29.545 29.700 -0.012 0.000 0.750 82 E HN 0.459 nan 8.360 nan 0.000 0.452 83 I N 0.490 121.042 120.570 -0.030 0.000 2.163 83 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 83 I C 2.422 178.516 176.117 -0.039 0.000 1.085 83 I CA 1.033 62.305 61.300 -0.047 0.000 1.347 83 I CB -0.178 37.785 38.000 -0.061 0.000 1.044 83 I HN 0.051 nan 8.210 nan 0.000 0.408 84 S N 0.107 115.789 115.700 -0.030 0.000 2.399 84 S HA -0.201 4.269 4.470 -0.000 0.000 0.231 84 S C 2.002 176.590 174.600 -0.019 0.000 1.022 84 S CA 1.133 59.318 58.200 -0.024 0.000 0.983 84 S CB -0.374 62.813 63.200 -0.022 0.000 0.803 84 S HN 0.363 nan 8.310 nan 0.000 0.480 85 R N 1.248 121.737 120.500 -0.018 0.000 2.096 85 R HA -0.170 4.170 4.340 -0.000 0.000 0.240 85 R C 2.210 178.501 176.300 -0.015 0.000 1.139 85 R CA 1.814 57.906 56.100 -0.014 0.000 0.952 85 R CB -0.188 30.104 30.300 -0.014 0.000 0.854 85 R HN 0.439 nan 8.270 nan 0.000 0.436 86 Q N -0.896 118.892 119.800 -0.020 0.000 2.250 86 Q HA 0.005 4.345 4.340 -0.000 0.000 0.200 86 Q C 2.023 178.010 176.000 -0.022 0.000 0.941 86 Q CA 0.935 56.725 55.803 -0.021 0.000 0.872 86 Q CB 0.577 29.300 28.738 -0.026 0.000 0.965 86 Q HN 0.201 nan 8.270 nan 0.000 0.480 87 V N 0.346 120.244 119.914 -0.027 0.000 2.535 87 V HA -0.130 3.990 4.120 -0.000 0.000 0.246 87 V C 0.375 176.461 176.094 -0.013 0.000 1.045 87 V CA 0.619 62.903 62.300 -0.025 0.000 1.058 87 V CB -0.123 31.678 31.823 -0.036 0.000 0.689 87 V HN 0.420 nan 8.190 nan 0.000 0.461 88 Q N -0.687 119.108 119.800 -0.008 0.000 2.454 88 Q HA -0.154 4.186 4.340 -0.000 0.000 0.341 88 Q C -2.211 173.794 176.000 0.008 0.000 1.437 88 Q CA 0.669 56.473 55.803 0.002 0.000 0.935 88 Q CB -1.751 26.989 28.738 0.003 0.000 1.164 88 Q HN 0.487 nan 8.270 nan 0.000 0.373 89 P HA 0.055 nan 4.420 nan 0.000 0.282 89 P C 0.455 177.783 177.300 0.046 0.000 1.287 89 P CA -0.137 62.976 63.100 0.022 0.000 0.792 89 P CB 0.628 32.342 31.700 0.022 0.000 1.163 90 Q N -1.694 118.144 119.800 0.064 0.000 2.311 90 Q HA -0.040 4.299 4.340 -0.000 0.000 0.203 90 Q C 0.660 176.765 176.000 0.174 0.000 0.954 90 Q CA 1.095 56.957 55.803 0.098 0.000 0.885 90 Q CB 0.023 28.805 28.738 0.073 0.000 0.963 90 Q HN 0.513 nan 8.270 nan 0.000 0.471 91 H N -1.108 117.983 119.070 0.034 0.000 3.038 91 H HA 0.385 4.941 4.556 -0.001 0.000 0.362 91 H C -1.907 173.451 175.328 0.049 0.000 1.167 91 H CA -0.545 55.535 56.048 0.054 0.000 1.197 91 H CB 1.693 31.479 29.762 0.040 0.000 1.840 91 H HN -0.184 nan 8.280 nan 0.000 0.540 92 V N 4.818 124.470 119.914 -0.436 0.000 2.577 92 V HA 0.219 4.339 4.120 -0.000 0.000 0.303 92 V C -0.096 175.810 176.094 -0.313 0.000 1.042 92 V CA -1.031 61.124 62.300 -0.242 0.000 0.872 92 V CB 1.847 33.597 31.823 -0.121 0.000 0.998 92 V HN 0.696 nan 8.190 nan 0.000 0.423 93 N N 4.153 122.800 118.700 -0.087 0.000 2.444 93 N HA 0.409 5.149 4.740 -0.000 0.000 0.271 93 N C -0.790 174.720 175.510 -0.001 0.000 1.069 93 N CA -0.387 52.669 53.050 0.009 0.000 0.965 93 N CB 1.727 40.277 38.487 0.104 0.000 1.092 93 N HN 0.580 nan 8.380 nan 0.000 0.476 94 Q N 0.843 120.650 119.800 0.011 0.000 2.451 94 Q HA 0.384 4.723 4.340 -0.000 0.000 0.281 94 Q C -0.190 175.843 176.000 0.055 0.000 1.099 94 Q CA -0.826 54.990 55.803 0.021 0.000 0.806 94 Q CB 2.623 31.362 28.738 0.002 0.000 1.419 94 Q HN 0.451 nan 8.270 nan 0.000 0.427 95 V N -1.005 118.947 119.914 0.063 0.000 3.214 95 V HA 0.273 4.392 4.120 -0.000 0.000 0.306 95 V C 1.244 177.428 176.094 0.150 0.000 1.078 95 V CA -0.320 62.048 62.300 0.114 0.000 1.077 95 V CB 0.182 32.067 31.823 0.103 0.000 1.121 95 V HN 0.868 nan 8.190 nan 0.000 0.468 96 F N 2.226 122.207 119.950 0.050 0.000 2.154 96 F HA -0.175 4.353 4.527 0.001 0.000 0.301 96 F C 2.326 178.148 175.800 0.036 0.000 1.087 96 F CA 2.521 60.551 58.000 0.050 0.000 1.274 96 F CB -0.289 38.741 39.000 0.050 0.000 1.009 96 F HN 0.788 nan 8.300 nan 0.000 0.485 97 T N -2.973 111.673 114.554 0.154 0.000 3.148 97 T HA 0.240 4.589 4.350 -0.000 0.000 0.253 97 T C 1.661 176.353 174.700 -0.013 0.000 1.134 97 T CA 0.464 62.596 62.100 0.052 0.000 1.051 97 T CB -0.199 68.747 68.868 0.130 0.000 0.959 97 T HN 0.305 nan 8.240 nan 0.000 0.525 98 G N 0.267 109.054 108.800 -0.021 0.000 3.062 98 G HA2 0.254 4.214 3.960 -0.000 0.000 0.228 98 G HA3 0.254 4.214 3.960 -0.000 0.000 0.228 98 G C 1.199 176.071 174.900 -0.046 0.000 1.094 98 G CA 0.068 45.155 45.100 -0.023 0.000 0.782 98 G HN 0.396 nan 8.290 nan 0.000 0.541 99 V N 1.894 121.758 119.914 -0.082 0.000 2.261 99 V HA -0.177 3.942 4.120 -0.000 0.000 0.246 99 V C 3.265 179.316 176.094 -0.071 0.000 1.047 99 V CA 2.369 64.623 62.300 -0.077 0.000 1.015 99 V CB -0.783 30.973 31.823 -0.111 0.000 0.642 99 V HN 0.399 nan 8.190 nan 0.000 0.446 100 A N -0.466 122.297 122.820 -0.095 0.000 1.933 100 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 100 A C 2.382 179.938 177.584 -0.047 0.000 1.175 100 A CA 2.418 54.413 52.037 -0.071 0.000 0.628 100 A CB -0.955 17.995 19.000 -0.083 0.000 0.814 100 A HN 0.520 nan 8.150 nan 0.000 0.444 101 T N -0.068 114.460 114.554 -0.043 0.000 2.708 101 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 101 T C 2.272 176.958 174.700 -0.024 0.000 1.037 101 T CA 1.752 63.836 62.100 -0.028 0.000 1.146 101 T CB -0.328 68.527 68.868 -0.022 0.000 0.865 101 T HN 0.466 nan 8.240 nan 0.000 0.435 102 S N 0.728 116.412 115.700 -0.026 0.000 2.368 102 S HA -0.099 4.370 4.470 -0.000 0.000 0.225 102 S C 2.159 176.747 174.600 -0.020 0.000 1.030 102 S CA 1.158 59.344 58.200 -0.023 0.000 0.999 102 S CB -0.242 62.941 63.200 -0.028 0.000 0.844 102 S HN 0.293 nan 8.310 nan 0.000 0.459 103 R N 2.079 122.566 120.500 -0.023 0.000 2.081 103 R HA 0.035 4.374 4.340 -0.000 0.000 0.235 103 R C 2.125 178.418 176.300 -0.013 0.000 1.131 103 R CA 1.791 57.882 56.100 -0.016 0.000 0.960 103 R CB -1.023 29.266 30.300 -0.018 0.000 0.856 103 R HN 0.306 nan 8.270 nan 0.000 0.436 104 A N 0.442 123.252 122.820 -0.017 0.000 1.877 104 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 104 A C 2.258 179.835 177.584 -0.010 0.000 1.186 104 A CA 1.552 53.581 52.037 -0.013 0.000 0.620 104 A CB -0.590 18.401 19.000 -0.016 0.000 0.822 104 A HN 0.355 nan 8.150 nan 0.000 0.443 105 L N -0.817 120.399 121.223 -0.011 0.000 2.156 105 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 105 L C 2.472 179.338 176.870 -0.008 0.000 1.095 105 L CA 0.577 55.411 54.840 -0.010 0.000 0.770 105 L CB -0.578 41.474 42.059 -0.011 0.000 0.914 105 L HN 0.359 nan 8.230 nan 0.000 0.439 106 L N 0.099 121.318 121.223 -0.007 0.000 2.042 106 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 106 L C 1.800 178.671 176.870 0.001 0.000 1.076 106 L CA 1.398 56.236 54.840 -0.002 0.000 0.749 106 L CB -0.818 41.241 42.059 0.001 0.000 0.893 106 L HN 0.517 nan 8.230 nan 0.000 0.432 107 G N -0.673 108.127 108.800 0.000 0.000 2.184 107 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.264 107 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.264 107 G C 0.020 174.924 174.900 0.007 0.000 0.975 107 G CA 0.656 45.758 45.100 0.002 0.000 0.642 107 G HN 0.517 nan 8.290 nan 0.000 0.536 108 Q N -1.935 117.872 119.800 0.011 0.000 2.565 108 Q HA 0.710 5.050 4.340 -0.000 0.000 0.294 108 Q C 0.010 176.024 176.000 0.023 0.000 1.005 108 Q CA -0.961 54.853 55.803 0.018 0.000 0.771 108 Q CB 0.285 29.036 28.738 0.023 0.000 1.486 108 Q HN -0.045 nan 8.270 nan 0.000 0.422 109 N N -0.221 118.497 118.700 0.030 0.000 2.236 109 N HA 0.071 4.810 4.740 -0.000 0.000 0.196 109 N C 0.061 175.607 175.510 0.061 0.000 1.114 109 N CA 0.246 53.317 53.050 0.035 0.000 0.859 109 N CB 0.528 39.031 38.487 0.026 0.000 0.982 109 N HN 0.588 nan 8.380 nan 0.000 0.493 110 E N 0.199 120.442 120.200 0.072 0.000 2.051 110 E HA 0.063 4.413 4.350 -0.000 0.000 0.189 110 E C 0.163 176.841 176.600 0.130 0.000 0.979 110 E CA 0.706 57.169 56.400 0.106 0.000 0.803 110 E CB -0.300 29.454 29.700 0.091 0.000 0.761 110 E HN 0.059 nan 8.360 nan 0.000 0.451 111 T N 1.243 115.855 114.554 0.097 0.000 2.933 111 T HA 0.063 4.413 4.350 -0.000 0.000 0.306 111 T C -0.025 174.750 174.700 0.124 0.000 1.045 111 T CA -0.105 62.056 62.100 0.101 0.000 1.143 111 T CB 0.658 69.560 68.868 0.056 0.000 1.003 111 T HN -0.170 nan 8.240 nan 0.000 0.540 112 V N 4.992 125.014 119.914 0.180 0.000 2.455 112 V HA 0.222 4.342 4.120 -0.000 0.000 0.273 112 V C 0.250 176.355 176.094 0.018 0.000 1.045 112 V CA -0.368 62.065 62.300 0.222 0.000 0.976 112 V CB 1.118 33.215 31.823 0.457 0.000 0.993 112 V HN 0.660 nan 8.190 nan 0.000 0.475 113 V N 5.820 125.737 119.914 0.004 0.000 2.350 113 V HA 0.370 4.490 4.120 -0.000 0.000 0.285 113 V C 0.059 176.141 176.094 -0.019 0.000 1.014 113 V CA -0.974 61.284 62.300 -0.070 0.000 0.831 113 V CB 1.585 33.387 31.823 -0.034 0.000 1.000 113 V HN 1.052 nan 8.190 nan 0.000 0.433 114 N N 3.408 122.085 118.700 -0.039 0.000 2.434 114 N HA 0.665 5.405 4.740 -0.000 0.000 0.266 114 N C -0.115 175.449 175.510 0.090 0.000 1.223 114 N CA -0.312 52.788 53.050 0.082 0.000 0.972 114 N CB 1.570 40.163 38.487 0.177 0.000 1.207 114 N HN 0.676 nan 8.380 nan 0.000 0.525 115 G N -0.224 108.671 108.800 0.159 0.000 2.666 115 G HA2 0.471 4.431 3.960 -0.000 0.000 0.303 115 G HA3 0.471 4.431 3.960 -0.000 0.000 0.303 115 G C -1.208 173.831 174.900 0.232 0.000 1.412 115 G CA -0.793 44.414 45.100 0.177 0.000 0.979 115 G HN 0.653 nan 8.290 nan 0.000 0.507 116 L N 3.480 124.828 121.223 0.208 0.000 2.361 116 L HA 0.598 4.938 4.340 -0.000 0.000 0.278 116 L C 0.259 177.276 176.870 0.244 0.000 1.113 116 L CA -0.472 54.492 54.840 0.206 0.000 0.849 116 L CB 0.781 42.931 42.059 0.150 0.000 1.155 116 L HN 0.416 nan 8.230 nan 0.000 0.452 117 V N 1.166 121.230 119.914 0.250 0.000 3.040 117 V HA 0.767 4.887 4.120 -0.000 0.000 0.312 117 V C -0.436 175.783 176.094 0.208 0.000 1.115 117 V CA -0.463 61.963 62.300 0.209 0.000 0.998 117 V CB 2.179 34.134 31.823 0.219 0.000 1.042 117 V HN 0.714 nan 8.190 nan 0.000 0.433 118 S N 2.850 118.628 115.700 0.129 0.000 2.599 118 S HA 0.778 5.248 4.470 -0.000 0.000 0.294 118 S C -2.940 171.696 174.600 0.061 0.000 1.094 118 S CA -1.190 57.026 58.200 0.027 0.000 0.931 118 S CB 2.153 65.342 63.200 -0.019 0.000 1.093 118 S HN 0.873 nan 8.310 nan 0.000 0.488 119 P HA 0.180 nan 4.420 nan 0.000 0.270 119 P C 0.457 177.738 177.300 -0.032 0.000 1.223 119 P CA -0.060 63.067 63.100 0.045 0.000 0.785 119 P CB 0.308 31.950 31.700 -0.096 0.000 0.923 120 T N -4.056 110.488 114.554 -0.016 0.000 2.975 120 T HA 0.363 4.713 4.350 -0.000 0.000 0.261 120 T C 1.203 175.870 174.700 -0.055 0.000 0.984 120 T CA 0.559 62.638 62.100 -0.036 0.000 0.911 120 T CB -0.390 68.472 68.868 -0.010 0.000 1.127 120 T HN 0.610 nan 8.240 nan 0.000 0.514 121 G N 0.980 109.737 108.800 -0.072 0.000 2.175 121 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.244 121 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.244 121 G C 0.143 175.038 174.900 -0.009 0.000 0.982 121 G CA 0.138 45.202 45.100 -0.060 0.000 0.641 121 G HN 0.764 nan 8.290 nan 0.000 0.527 122 T N 2.809 117.364 114.554 0.003 0.000 2.892 122 T HA 0.546 4.896 4.350 -0.000 0.000 0.311 122 T C -2.582 172.133 174.700 0.025 0.000 1.033 122 T CA -0.849 61.259 62.100 0.013 0.000 0.991 122 T CB 2.484 71.355 68.868 0.005 0.000 0.981 122 T HN 0.065 nan 8.240 nan 0.000 0.457 123 P HA 0.387 nan 4.420 nan 0.000 0.264 123 P C 0.641 177.950 177.300 0.015 0.000 1.183 123 P CA 1.043 64.162 63.100 0.031 0.000 0.763 123 P CB 0.298 32.016 31.700 0.030 0.000 0.807 127 K N 2.013 122.412 120.400 -0.002 0.000 2.297 127 K HA 0.618 4.938 4.320 -0.000 0.000 0.286 127 K C 0.363 176.905 176.600 -0.097 0.000 1.053 127 K CA -0.173 56.082 56.287 -0.053 0.000 0.940 127 K CB 1.178 33.657 32.500 -0.035 0.000 1.019 127 K HN 0.932 nan 8.250 nan 0.000 0.475 128 I N 0.555 120.984 120.570 -0.236 0.000 4.154 128 I HA 0.115 4.285 4.170 -0.000 0.000 0.334 128 I C 0.201 176.037 176.117 -0.468 0.000 1.371 128 I CA -0.316 60.681 61.300 -0.505 0.000 1.110 128 I CB 0.553 37.953 38.000 -1.001 0.000 1.085 128 I HN 0.316 nan 8.210 nan 0.000 0.398 129 S N 0.696 116.265 115.700 -0.218 0.000 4.120 129 S HA 0.278 4.748 4.470 -0.000 0.000 0.196 129 S C 0.943 175.536 174.600 -0.013 0.000 1.447 129 S CA 0.123 58.264 58.200 -0.099 0.000 0.939 129 S CB -1.397 61.759 63.200 -0.074 0.000 1.496 129 S HN 0.553 nan 8.310 nan 0.000 0.460 130 T N -2.049 112.528 114.554 0.038 0.000 3.129 130 T HA 0.431 4.781 4.350 -0.000 0.000 0.267 130 T C 0.881 175.643 174.700 0.104 0.000 1.018 130 T CA -0.047 62.103 62.100 0.084 0.000 0.903 130 T CB 0.162 69.100 68.868 0.117 0.000 1.067 130 T HN 0.540 nan 8.240 nan 0.000 0.549 131 G N 1.938 110.803 108.800 0.108 0.000 2.543 131 G HA2 0.510 4.470 3.960 -0.000 0.000 0.290 131 G HA3 0.510 4.470 3.960 -0.000 0.000 0.290 131 G C -1.769 173.170 174.900 0.064 0.000 1.310 131 G CA -1.663 43.495 45.100 0.096 0.000 1.025 131 G HN -0.050 nan 8.290 nan 0.000 0.502 132 P HA -0.078 nan 4.420 nan 0.000 0.213 132 P C 1.961 179.282 177.300 0.035 0.000 1.170 132 P CA 1.204 64.328 63.100 0.040 0.000 0.902 132 P CB 0.111 31.831 31.700 0.034 0.000 0.789 133 L N -1.091 120.152 121.223 0.035 0.000 2.162 133 L HA -0.037 4.303 4.340 -0.000 0.000 0.205 133 L C 2.500 179.387 176.870 0.028 0.000 1.086 133 L CA 1.423 56.280 54.840 0.028 0.000 0.778 133 L CB -1.029 41.045 42.059 0.026 0.000 0.928 133 L HN 0.051 nan 8.230 nan 0.000 0.446 134 S N -1.307 114.415 115.700 0.037 0.000 2.423 134 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 134 S C 2.024 176.637 174.600 0.020 0.000 1.014 134 S CA 1.168 59.385 58.200 0.029 0.000 0.965 134 S CB -0.373 62.852 63.200 0.042 0.000 0.785 134 S HN 0.268 nan 8.310 nan 0.000 0.495 135 S N 1.495 117.213 115.700 0.029 0.000 2.442 135 S HA 0.054 4.524 4.470 -0.000 0.000 0.236 135 S C 1.799 176.410 174.600 0.018 0.000 1.007 135 S CA 1.055 59.270 58.200 0.026 0.000 0.965 135 S CB -0.637 62.586 63.200 0.037 0.000 0.773 135 S HN 0.799 nan 8.310 nan 0.000 0.504 136 G N 0.155 108.965 108.800 0.017 0.000 3.088 136 G HA2 0.522 4.482 3.960 -0.000 0.000 0.217 136 G HA3 0.522 4.482 3.960 -0.000 0.000 0.217 136 G C 0.275 175.179 174.900 0.008 0.000 1.159 136 G CA 0.360 45.467 45.100 0.012 0.000 0.760 136 G HN 0.565 nan 8.290 nan 0.000 0.550 137 A N 0.208 123.031 122.820 0.006 0.000 2.242 137 A HA 0.817 5.136 4.320 -0.000 0.000 0.304 137 A C 0.856 178.437 177.584 -0.005 0.000 1.100 137 A CA 0.103 52.141 52.037 0.001 0.000 0.860 137 A CB 0.302 19.303 19.000 0.001 0.000 1.168 137 A HN 0.983 nan 8.150 nan 0.000 0.503 138 A N 0.580 123.396 122.820 -0.007 0.000 2.555 138 A HA 0.325 4.644 4.320 -0.000 0.000 0.233 138 A C -0.171 177.401 177.584 -0.020 0.000 1.060 138 A CA -0.010 52.019 52.037 -0.012 0.000 0.759 138 A CB -0.378 18.615 19.000 -0.012 0.000 0.995 138 A HN 0.745 nan 8.150 nan 0.000 0.506 139 D N 0.921 121.306 120.400 -0.024 0.000 2.455 139 D HA 0.361 5.001 4.640 -0.000 0.000 0.241 139 D C 0.552 176.825 176.300 -0.045 0.000 1.138 139 D CA 1.291 55.270 54.000 -0.035 0.000 0.877 139 D CB 0.807 41.587 40.800 -0.034 0.000 1.187 139 D HN 0.669 nan 8.370 nan 0.000 0.451 140 G N 1.662 110.422 108.800 -0.067 0.000 2.415 140 G HA2 0.552 4.511 3.960 -0.000 0.000 0.317 140 G HA3 0.552 4.511 3.960 -0.000 0.000 0.317 140 G C -0.275 174.560 174.900 -0.109 0.000 1.152 140 G CA -0.472 44.575 45.100 -0.088 0.000 0.956 140 G HN 0.410 nan 8.290 nan 0.000 0.458 141 I N 2.683 123.204 120.570 -0.081 0.000 2.466 141 I HA 0.489 4.659 4.170 -0.000 0.000 0.289 141 I C -0.089 175.990 176.117 -0.064 0.000 1.026 141 I CA -1.058 60.200 61.300 -0.069 0.000 1.078 141 I CB 2.247 40.221 38.000 -0.044 0.000 1.249 141 I HN 0.396 nan 8.210 nan 0.000 0.429 142 V N 3.734 123.608 119.914 -0.066 0.000 3.102 142 V HA 0.735 4.854 4.120 -0.000 0.000 0.312 142 V C -2.889 173.181 176.094 -0.040 0.000 1.135 142 V CA -2.562 59.705 62.300 -0.056 0.000 1.022 142 V CB 1.773 33.554 31.823 -0.070 0.000 1.056 142 V HN 0.398 nan 8.190 nan 0.000 0.436 143 P HA 0.365 nan 4.420 nan 0.000 0.272 143 P C 0.955 178.231 177.300 -0.040 0.000 1.223 143 P CA -0.173 62.907 63.100 -0.034 0.000 0.784 143 P CB 0.693 32.369 31.700 -0.041 0.000 0.923 144 L N 1.581 122.789 121.223 -0.025 0.000 2.043 144 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 144 L C 2.389 179.212 176.870 -0.077 0.000 1.075 144 L CA 1.868 56.696 54.840 -0.019 0.000 0.752 144 L CB -0.779 41.284 42.059 0.007 0.000 0.891 144 L HN 0.551 nan 8.230 nan 0.000 0.432 145 E N -1.057 119.053 120.200 -0.151 0.000 2.118 145 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 145 E C 1.775 178.191 176.600 -0.305 0.000 0.992 145 E CA 1.884 58.028 56.400 -0.427 0.000 0.804 145 E CB -0.580 28.783 29.700 -0.562 0.000 0.741 145 E HN 0.434 nan 8.360 nan 0.000 0.458 146 T N 0.969 115.420 114.554 -0.173 0.000 2.896 146 T HA 0.054 4.404 4.350 -0.000 0.000 0.263 146 T C 2.104 176.760 174.700 -0.074 0.000 1.050 146 T CA 1.051 63.081 62.100 -0.117 0.000 1.140 146 T CB -0.199 68.624 68.868 -0.074 0.000 0.877 146 T HN 0.394 nan 8.240 nan 0.000 0.457 147 A N 1.430 124.223 122.820 -0.046 0.000 1.908 147 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 147 A C 2.284 179.851 177.584 -0.028 0.000 1.181 147 A CA 1.220 53.277 52.037 0.034 0.000 0.627 147 A CB -0.842 18.190 19.000 0.053 0.000 0.818 147 A HN 0.502 nan 8.150 nan 0.000 0.445 148 I N -0.379 120.092 120.570 -0.165 0.000 2.179 148 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 148 I C 2.970 178.778 176.117 -0.515 0.000 1.088 148 I CA 1.102 62.127 61.300 -0.458 0.000 1.357 148 I CB -0.308 37.459 38.000 -0.389 0.000 1.051 148 I HN 0.364 nan 8.210 nan 0.000 0.409 149 A N 0.759 123.389 122.820 -0.316 0.000 1.898 149 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 149 A C 2.290 179.768 177.584 -0.177 0.000 1.181 149 A CA 1.257 53.145 52.037 -0.247 0.000 0.620 149 A CB -0.798 18.092 19.000 -0.182 0.000 0.819 149 A HN 0.351 nan 8.150 nan 0.000 0.442 150 L N -0.668 120.497 121.223 -0.096 0.000 2.012 150 L HA -0.224 4.115 4.340 -0.000 0.000 0.210 150 L C 2.611 179.419 176.870 -0.103 0.000 1.073 150 L CA 1.398 56.225 54.840 -0.022 0.000 0.748 150 L CB -0.562 41.606 42.059 0.183 0.000 0.891 150 L HN 0.381 nan 8.230 nan 0.000 0.431 151 L N -0.599 120.557 121.223 -0.112 0.000 2.046 151 L HA -0.235 4.104 4.340 -0.000 0.000 0.208 151 L C 2.662 179.468 176.870 -0.107 0.000 1.077 151 L CA 1.391 56.165 54.840 -0.109 0.000 0.747 151 L CB -0.469 41.614 42.059 0.041 0.000 0.896 151 L HN 0.210 nan 8.230 nan 0.000 0.432 152 K N -0.310 119.942 120.400 -0.247 0.000 2.057 152 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 152 K C 0.619 177.165 176.600 -0.090 0.000 1.049 152 K CA 0.742 56.942 56.287 -0.145 0.000 0.931 152 K CB -0.224 32.142 32.500 -0.223 0.000 0.714 152 K HN 0.275 nan 8.250 nan 0.000 0.440 156 G N 0.200 109.030 108.800 0.050 0.000 2.507 156 G HA2 0.461 4.421 3.960 -0.000 0.000 0.271 156 G HA3 0.461 4.421 3.960 -0.000 0.000 0.271 156 G C 0.682 175.678 174.900 0.161 0.000 1.189 156 G CA 0.560 45.733 45.100 0.123 0.000 0.859 156 G HN 0.197 nan 8.290 nan 0.000 0.542 157 S N -0.813 114.883 115.700 -0.006 0.000 2.514 157 S HA 0.249 4.719 4.470 -0.000 0.000 0.223 157 S C 0.945 175.007 174.600 -0.897 0.000 1.046 157 S CA 0.487 58.496 58.200 -0.319 0.000 0.914 157 S CB 0.233 63.397 63.200 -0.059 0.000 0.807 157 S HN 1.084 nan 8.310 nan 0.000 0.497 158 S N 0.110 115.446 115.700 -0.606 0.000 2.588 158 S HA 0.628 5.098 4.470 -0.000 0.000 0.269 158 S C -1.200 173.399 174.600 -0.002 0.000 1.157 158 S CA -0.932 56.917 58.200 -0.586 0.000 0.824 158 S CB 0.778 64.001 63.200 0.038 0.000 1.126 158 S HN 0.164 nan 8.310 nan 0.000 0.464 159 I N 1.521 122.207 120.570 0.192 0.000 2.342 159 I HA 0.351 4.521 4.170 -0.000 0.000 0.291 159 I C 0.249 176.538 176.117 0.285 0.000 1.010 159 I CA -0.394 61.109 61.300 0.338 0.000 1.308 159 I CB 1.279 39.506 38.000 0.378 0.000 1.400 159 I HN 0.641 nan 8.210 nan 0.000 0.488 160 K N 6.970 127.527 120.400 0.263 0.000 2.264 160 K HA 0.177 4.497 4.320 -0.000 0.000 0.277 160 K C -1.254 175.520 176.600 0.290 0.000 1.067 160 K CA -0.507 55.908 56.287 0.213 0.000 0.900 160 K CB 0.583 33.142 32.500 0.097 0.000 1.124 160 K HN 0.422 nan 8.250 nan 0.000 0.469 161 Y N 6.314 126.720 120.300 0.178 0.000 2.454 161 Y HA 0.371 4.921 4.550 -0.001 0.000 0.345 161 Y C -1.770 174.252 175.900 0.203 0.000 0.970 161 Y CA -1.029 57.188 58.100 0.196 0.000 1.204 161 Y CB 0.322 38.924 38.460 0.237 0.000 1.122 161 Y HN 0.557 nan 8.280 nan 0.000 0.514 162 F N 9.354 129.127 119.950 -0.294 0.000 2.615 162 F HA 0.669 5.197 4.527 0.000 0.000 0.312 162 F C -2.902 172.741 175.800 -0.262 0.000 1.119 162 F CA -2.207 55.628 58.000 -0.275 0.000 0.979 162 F CB 1.978 40.900 39.000 -0.131 0.000 1.266 162 F HN 0.305 nan 8.300 nan 0.000 0.444 166 G N 0.635 109.374 108.800 -0.102 0.000 2.620 166 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.315 166 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.315 166 G C 0.849 175.685 174.900 -0.108 0.000 1.179 166 G CA 0.800 45.841 45.100 -0.099 0.000 0.971 166 G HN 1.013 nan 8.290 nan 0.000 0.544 167 L N 0.989 122.162 121.223 -0.084 0.000 3.014 167 L HA 0.329 4.669 4.340 -0.000 0.000 0.263 167 L C 2.125 178.938 176.870 -0.096 0.000 1.207 167 L CA 0.011 54.816 54.840 -0.058 0.000 1.017 167 L CB 0.456 42.498 42.059 -0.029 0.000 1.360 167 L HN 0.402 nan 8.230 nan 0.000 0.560 168 K N -0.294 119.984 120.400 -0.202 0.000 2.211 168 K HA 0.004 4.324 4.320 -0.000 0.000 0.203 168 K C 0.189 176.450 176.600 -0.565 0.000 1.050 168 K CA 0.823 56.860 56.287 -0.417 0.000 0.945 168 K CB 0.145 32.284 32.500 -0.601 0.000 0.732 168 K HN 0.370 nan 8.250 nan 0.000 0.451 169 H N -0.300 118.792 119.070 0.036 0.000 2.439 169 H HA 0.147 4.702 4.556 -0.001 0.000 0.230 169 H C 0.597 176.004 175.328 0.133 0.000 1.420 169 H CA -0.196 55.896 56.048 0.073 0.000 1.305 169 H CB 0.494 30.300 29.762 0.074 0.000 1.667 169 H HN 0.093 nan 8.280 nan 0.000 0.515 170 R N 1.224 121.823 120.500 0.164 0.000 2.073 170 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 170 R C 1.923 178.337 176.300 0.190 0.000 1.134 170 R CA 1.445 57.657 56.100 0.186 0.000 0.952 170 R CB 0.165 30.530 30.300 0.109 0.000 0.850 170 R HN 0.369 nan 8.270 nan 0.000 0.433 171 A N 1.109 124.013 122.820 0.140 0.000 1.908 171 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 171 A C 1.935 179.582 177.584 0.104 0.000 1.181 171 A CA 1.667 53.763 52.037 0.097 0.000 0.627 171 A CB -0.467 18.579 19.000 0.077 0.000 0.818 171 A HN 0.519 nan 8.150 nan 0.000 0.445 172 E N -1.532 118.766 120.200 0.163 0.000 2.077 172 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 172 E C 1.797 178.481 176.600 0.141 0.000 0.989 172 E CA 1.296 57.792 56.400 0.160 0.000 0.800 172 E CB -0.271 29.568 29.700 0.233 0.000 0.746 172 E HN 0.672 nan 8.360 nan 0.000 0.452 173 F N 2.311 122.309 119.950 0.079 0.000 2.146 173 F HA -0.133 4.393 4.527 -0.001 0.000 0.298 173 F C 1.927 177.690 175.800 -0.063 0.000 1.096 173 F CA 1.401 59.392 58.000 -0.014 0.000 1.275 173 F CB -0.091 38.990 39.000 0.134 0.000 1.008 173 F HN -0.067 nan 8.300 nan 0.000 0.480 174 E N 0.099 120.228 120.200 -0.118 0.000 2.085 174 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 174 E C 2.358 178.831 176.600 -0.213 0.000 0.994 174 E CA 1.151 57.423 56.400 -0.213 0.000 0.801 174 E CB -0.442 29.218 29.700 -0.065 0.000 0.743 174 E HN 0.485 nan 8.360 nan 0.000 0.453 175 A N 0.938 123.678 122.820 -0.134 0.000 1.930 175 A HA -0.113 4.206 4.320 -0.000 0.000 0.217 175 A C 2.504 179.995 177.584 -0.155 0.000 1.175 175 A CA 0.972 52.945 52.037 -0.107 0.000 0.627 175 A CB -0.511 18.458 19.000 -0.051 0.000 0.815 175 A HN 0.102 nan 8.150 nan 0.000 0.443 176 V N -0.077 119.683 119.914 -0.256 0.000 2.343 176 V HA -0.252 3.867 4.120 -0.000 0.000 0.247 176 V C 3.048 178.988 176.094 -0.257 0.000 1.051 176 V CA 1.949 64.073 62.300 -0.294 0.000 1.036 176 V CB -1.227 30.256 31.823 -0.567 0.000 0.654 176 V HN 0.606 nan 8.190 nan 0.000 0.451 177 A N -0.208 122.362 122.820 -0.416 0.000 1.902 177 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 177 A C 2.346 179.827 177.584 -0.171 0.000 1.181 177 A CA 2.152 53.990 52.037 -0.332 0.000 0.623 177 A CB -0.496 18.198 19.000 -0.510 0.000 0.818 177 A HN 0.531 nan 8.150 nan 0.000 0.443 178 K N -0.297 120.006 120.400 -0.162 0.000 2.063 178 K HA -0.115 4.204 4.320 -0.000 0.000 0.208 178 K C 2.106 178.667 176.600 -0.066 0.000 1.048 178 K CA 1.336 57.562 56.287 -0.101 0.000 0.928 178 K CB -0.317 32.129 32.500 -0.089 0.000 0.713 178 K HN 0.370 nan 8.250 nan 0.000 0.442 179 A N 0.579 123.384 122.820 -0.025 0.000 1.897 179 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 179 A C 2.402 180.059 177.584 0.123 0.000 1.181 179 A CA 1.420 53.509 52.037 0.086 0.000 0.620 179 A CB -0.882 18.189 19.000 0.118 0.000 0.821 179 A HN 0.553 nan 8.150 nan 0.000 0.443 180 C N -0.905 118.450 119.300 0.092 0.000 2.425 180 C HA 0.041 4.500 4.460 -0.000 0.000 0.277 180 C C 3.301 178.364 174.990 0.122 0.000 1.280 180 C CA 0.830 59.949 59.018 0.168 0.000 1.744 180 C CB -1.292 26.549 27.740 0.168 0.000 1.989 180 C HN 0.694 nan 8.230 nan 0.000 0.491 181 A N 0.403 123.243 122.820 0.033 0.000 1.898 181 A HA 0.105 4.424 4.320 -0.000 0.000 0.216 181 A C 2.351 179.904 177.584 -0.051 0.000 1.181 181 A CA 1.941 53.980 52.037 0.003 0.000 0.620 181 A CB -0.863 18.118 19.000 -0.032 0.000 0.819 181 A HN 0.563 nan 8.150 nan 0.000 0.442 182 A N -1.621 121.108 122.820 -0.151 0.000 2.015 182 A HA -0.098 4.221 4.320 -0.000 0.000 0.219 182 A C 1.576 178.882 177.584 -0.463 0.000 1.163 182 A CA 1.310 53.133 52.037 -0.357 0.000 0.646 182 A CB -0.516 18.152 19.000 -0.554 0.000 0.806 182 A HN 0.628 nan 8.150 nan 0.000 0.448 183 H N -1.350 117.731 119.070 0.019 0.000 2.475 183 H HA 0.180 4.735 4.556 -0.001 0.000 0.276 183 H C -0.523 174.830 175.328 0.040 0.000 1.126 183 H CA 0.092 56.143 56.048 0.005 0.000 1.023 183 H CB 0.038 29.782 29.762 -0.031 0.000 1.669 183 H HN 0.483 nan 8.280 nan 0.000 0.573 184 D N 0.528 121.002 120.400 0.125 0.000 2.737 184 D HA -0.239 4.401 4.640 -0.000 0.000 0.238 184 D C -1.112 175.316 176.300 0.215 0.000 1.157 184 D CA 0.548 54.629 54.000 0.134 0.000 0.694 184 D CB -1.431 39.417 40.800 0.081 0.000 1.021 184 D HN 0.204 nan 8.370 nan 0.000 0.420 185 F N 0.297 120.262 119.950 0.024 0.000 2.613 185 F HA 0.663 5.190 4.527 -0.000 0.000 0.314 185 F C -0.749 175.158 175.800 0.178 0.000 1.075 185 F CA -0.985 56.992 58.000 -0.038 0.000 0.945 185 F CB 0.989 39.990 39.000 0.002 0.000 1.310 185 F HN -0.108 nan 8.300 nan 0.000 0.467 186 W N 3.743 124.832 121.300 -0.351 0.000 2.415 186 W HA 0.657 5.317 4.660 -0.001 0.000 0.355 186 W C -1.054 175.394 176.519 -0.119 0.000 1.161 186 W CA -1.019 56.200 57.345 -0.209 0.000 1.315 186 W CB 0.915 30.243 29.460 -0.220 0.000 1.261 186 W HN 0.294 nan 8.180 nan 0.000 0.636 187 L N 1.329 122.711 121.223 0.265 0.000 2.431 187 L HA 0.418 4.758 4.340 -0.000 0.000 0.266 187 L C -0.682 176.358 176.870 0.282 0.000 0.978 187 L CA -0.662 54.326 54.840 0.248 0.000 0.822 187 L CB 1.817 44.003 42.059 0.211 0.000 1.310 187 L HN 0.445 nan 8.230 nan 0.000 0.409 188 E N 5.725 126.110 120.200 0.308 0.000 2.593 188 E HA 0.338 4.688 4.350 -0.000 0.000 0.232 188 E C -2.513 174.261 176.600 0.290 0.000 1.026 188 E CA -1.798 54.799 56.400 0.328 0.000 0.772 188 E CB 1.010 30.930 29.700 0.366 0.000 1.310 188 E HN 0.394 nan 8.360 nan 0.000 0.413 189 P HA 0.067 nan 4.420 nan 0.000 0.271 189 P C -0.794 176.572 177.300 0.111 0.000 1.220 189 P CA 0.073 63.322 63.100 0.247 0.000 0.768 189 P CB 0.901 32.704 31.700 0.171 0.000 0.848 190 T N 1.585 116.170 114.554 0.052 0.000 3.032 190 T HA 0.702 5.052 4.350 -0.000 0.000 0.312 190 T C -0.478 174.266 174.700 0.073 0.000 1.078 190 T CA -0.516 61.585 62.100 0.002 0.000 1.028 190 T CB 1.766 70.580 68.868 -0.090 0.000 1.091 190 T HN 0.628 nan 8.240 nan 0.000 0.457 191 G N 0.532 109.348 108.800 0.027 0.000 3.393 191 G HA2 0.437 4.397 3.960 -0.000 0.000 0.676 191 G HA3 0.437 4.397 3.960 -0.000 0.000 0.676 191 G C 0.626 175.496 174.900 -0.051 0.000 1.224 191 G CA 0.099 45.214 45.100 0.025 0.000 1.109 191 G HN 1.766 nan 8.290 nan 0.000 0.519 192 G N 0.381 109.172 108.800 -0.014 0.000 2.143 192 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.249 192 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.249 192 G C 0.619 175.507 174.900 -0.019 0.000 0.981 192 G CA 0.460 45.547 45.100 -0.023 0.000 0.665 192 G HN 1.555 nan 8.290 nan 0.000 0.528 193 I N 1.930 122.495 120.570 -0.009 0.000 2.496 193 I HA 0.446 4.616 4.170 -0.000 0.000 0.285 193 I C 0.463 176.607 176.117 0.045 0.000 1.080 193 I CA 0.035 61.351 61.300 0.027 0.000 1.404 193 I CB 0.753 38.792 38.000 0.065 0.000 1.403 193 I HN 0.403 nan 8.210 nan 0.000 0.539 194 D N 4.778 125.214 120.400 0.058 0.000 2.732 194 D HA 0.292 4.932 4.640 -0.000 0.000 0.292 194 D C 0.428 176.764 176.300 0.060 0.000 1.135 194 D CA -0.769 53.257 54.000 0.043 0.000 1.071 194 D CB 0.794 41.611 40.800 0.027 0.000 1.457 194 D HN 0.282 nan 8.370 nan 0.000 0.547 195 L N -0.687 120.552 121.223 0.027 0.000 2.191 195 L HA -0.054 4.286 4.340 -0.000 0.000 0.212 195 L C 1.557 178.462 176.870 0.060 0.000 1.103 195 L CA 1.307 56.162 54.840 0.025 0.000 0.769 195 L CB -0.370 41.685 42.059 -0.006 0.000 0.908 195 L HN 0.404 nan 8.230 nan 0.000 0.438 196 E N 0.049 120.278 120.200 0.048 0.000 2.299 196 E HA -0.101 4.248 4.350 -0.000 0.000 0.193 196 E C 1.411 178.041 176.600 0.051 0.000 0.998 196 E CA 0.687 57.112 56.400 0.043 0.000 0.851 196 E CB -0.052 29.662 29.700 0.024 0.000 0.795 196 E HN 0.573 nan 8.360 nan 0.000 0.492 197 N N -1.136 117.601 118.700 0.063 0.000 2.205 197 N HA -0.075 4.664 4.740 -0.000 0.000 0.201 197 N C 1.208 176.761 175.510 0.071 0.000 1.128 197 N CA -0.099 52.980 53.050 0.048 0.000 0.867 197 N CB -0.507 37.989 38.487 0.016 0.000 0.996 197 N HN 0.107 nan 8.380 nan 0.000 0.503 198 Y N 1.590 121.887 120.300 -0.006 0.000 2.128 198 Y HA -0.151 4.399 4.550 0.000 0.000 0.284 198 Y C 2.114 178.023 175.900 0.015 0.000 1.154 198 Y CA 1.949 60.049 58.100 -0.000 0.000 1.149 198 Y CB -0.402 38.056 38.460 -0.004 0.000 0.976 198 Y HN 0.088 nan 8.280 nan 0.000 0.505 199 S N -0.081 115.636 115.700 0.028 0.000 2.368 199 S HA -0.253 4.216 4.470 -0.000 0.000 0.225 199 S C 1.953 176.495 174.600 -0.096 0.000 1.030 199 S CA 1.505 59.665 58.200 -0.067 0.000 0.999 199 S CB -0.429 62.796 63.200 0.041 0.000 0.844 199 S HN 0.641 nan 8.310 nan 0.000 0.459 200 E N 0.737 120.914 120.200 -0.038 0.000 2.077 200 E HA -0.125 4.224 4.350 -0.000 0.000 0.193 200 E C 1.966 178.564 176.600 -0.002 0.000 0.989 200 E CA 1.036 57.428 56.400 -0.012 0.000 0.800 200 E CB -0.163 29.542 29.700 0.009 0.000 0.746 200 E HN 0.475 nan 8.360 nan 0.000 0.452 201 I N 0.556 121.104 120.570 -0.037 0.000 2.179 201 I HA -0.257 3.912 4.170 -0.000 0.000 0.242 201 I C 2.515 178.658 176.117 0.044 0.000 1.088 201 I CA 0.564 61.870 61.300 0.011 0.000 1.357 201 I CB -0.191 37.739 38.000 -0.116 0.000 1.051 201 I HN 0.246 nan 8.210 nan 0.000 0.409 202 L N 1.118 122.221 121.223 -0.201 0.000 2.046 202 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 202 L C 2.443 179.275 176.870 -0.063 0.000 1.077 202 L CA 1.888 56.608 54.840 -0.201 0.000 0.747 202 L CB -0.620 41.139 42.059 -0.501 0.000 0.896 202 L HN 0.086 nan 8.230 nan 0.000 0.432 203 K N -0.491 119.872 120.400 -0.061 0.000 2.147 203 K HA -0.154 4.165 4.320 -0.000 0.000 0.205 203 K C 2.086 178.687 176.600 0.001 0.000 1.049 203 K CA 1.505 57.778 56.287 -0.023 0.000 0.936 203 K CB -0.186 32.303 32.500 -0.019 0.000 0.722 203 K HN 0.402 nan 8.250 nan 0.000 0.446 204 I N 0.853 121.448 120.570 0.042 0.000 2.163 204 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 204 I C 2.406 178.486 176.117 -0.062 0.000 1.085 204 I CA 1.433 62.744 61.300 0.018 0.000 1.347 204 I CB -0.308 37.763 38.000 0.118 0.000 1.044 204 I HN 0.251 nan 8.210 nan 0.000 0.408 205 A N 0.498 123.305 122.820 -0.022 0.000 1.929 205 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 205 A C 2.268 179.831 177.584 -0.034 0.000 1.176 205 A CA 1.058 53.059 52.037 -0.060 0.000 0.628 205 A CB -0.654 18.374 19.000 0.048 0.000 0.816 205 A HN 0.352 nan 8.150 nan 0.000 0.444 206 L N -0.466 120.748 121.223 -0.016 0.000 2.027 206 L HA -0.182 4.158 4.340 -0.000 0.000 0.206 206 L C 2.069 178.924 176.870 -0.025 0.000 1.074 206 L CA 1.451 56.281 54.840 -0.017 0.000 0.745 206 L CB -0.652 41.400 42.059 -0.010 0.000 0.898 206 L HN 0.259 nan 8.230 nan 0.000 0.433 207 D N 0.278 120.662 120.400 -0.028 0.000 2.144 207 D HA -0.160 4.480 4.640 -0.000 0.000 0.199 207 D C 2.207 178.482 176.300 -0.041 0.000 0.984 207 D CA 1.459 55.441 54.000 -0.030 0.000 0.834 207 D CB -0.067 40.718 40.800 -0.026 0.000 0.955 207 D HN 0.309 nan 8.370 nan 0.000 0.465 208 A N -0.162 122.623 122.820 -0.059 0.000 2.070 208 A HA 0.197 4.517 4.320 -0.000 0.000 0.220 208 A C 1.842 179.395 177.584 -0.051 0.000 1.159 208 A CA 1.761 53.756 52.037 -0.070 0.000 0.656 208 A CB -0.388 18.546 19.000 -0.110 0.000 0.800 208 A HN 0.339 nan 8.150 nan 0.000 0.453 209 G N -1.846 106.931 108.800 -0.038 0.000 2.130 209 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.216 209 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.216 209 G C 0.048 174.942 174.900 -0.009 0.000 0.999 209 G CA -0.067 45.018 45.100 -0.025 0.000 0.686 209 G HN 0.839 nan 8.290 nan 0.000 0.515 210 V N 1.101 121.011 119.914 -0.007 0.000 2.599 210 V HA 0.232 4.352 4.120 -0.000 0.000 0.300 210 V C 1.797 177.899 176.094 0.014 0.000 1.034 210 V CA 1.086 63.405 62.300 0.031 0.000 1.115 210 V CB 1.313 33.156 31.823 0.034 0.000 0.934 210 V HN 0.399 nan 8.190 nan 0.000 0.485 211 S N 3.423 119.155 115.700 0.054 0.000 2.387 211 S HA 0.033 4.503 4.470 -0.000 0.000 0.226 211 S C 0.611 175.047 174.600 -0.273 0.000 1.026 211 S CA 1.042 59.222 58.200 -0.034 0.000 0.972 211 S CB -0.009 63.250 63.200 0.099 0.000 0.814 211 S HN 0.747 nan 8.310 nan 0.000 0.477 212 K N 0.281 120.416 120.400 -0.442 0.000 2.468 212 K HA 0.608 4.927 4.320 -0.000 0.000 0.252 212 K C -1.552 174.879 176.600 -0.283 0.000 0.932 212 K CA -0.295 55.524 56.287 -0.780 0.000 0.794 212 K CB 2.286 33.590 32.500 -1.992 0.000 1.241 212 K HN 0.023 nan 8.250 nan 0.000 0.428 213 I N 3.333 123.887 120.570 -0.027 0.000 2.533 213 I HA 0.412 4.581 4.170 -0.000 0.000 0.290 213 I C -0.692 175.570 176.117 0.241 0.000 1.056 213 I CA -0.681 60.701 61.300 0.137 0.000 1.057 213 I CB 1.996 40.064 38.000 0.113 0.000 1.240 213 I HN 0.446 nan 8.210 nan 0.000 0.423 214 I N 7.641 128.356 120.570 0.241 0.000 2.555 214 I HA 0.287 4.456 4.170 -0.000 0.000 0.275 214 I C -2.388 173.864 176.117 0.226 0.000 1.082 214 I CA -1.762 59.639 61.300 0.169 0.000 1.167 214 I CB 1.226 39.294 38.000 0.114 0.000 1.312 214 I HN 0.200 nan 8.210 nan 0.000 0.493 215 P HA 0.134 nan 4.420 nan 0.000 0.276 215 P C -0.968 176.429 177.300 0.162 0.000 1.230 215 P CA 0.052 63.294 63.100 0.237 0.000 0.776 215 P CB 0.604 32.490 31.700 0.310 0.000 0.888 216 H N 2.263 121.314 119.070 -0.032 0.000 2.476 216 H HA 0.519 5.075 4.556 -0.000 0.000 0.328 216 H C -0.212 174.943 175.328 -0.290 0.000 1.073 216 H CA -0.241 55.687 56.048 -0.199 0.000 1.229 216 H CB 0.495 30.000 29.762 -0.429 0.000 1.432 216 H HN 0.230 nan 8.280 nan 0.000 0.477 217 I N 4.527 125.047 120.570 -0.084 0.000 2.448 217 I HA 0.154 4.324 4.170 -0.000 0.000 0.281 217 I C -0.682 175.536 176.117 0.168 0.000 1.027 217 I CA -0.377 60.913 61.300 -0.015 0.000 1.111 217 I CB 0.402 38.402 38.000 -0.000 0.000 1.236 217 I HN 0.525 nan 8.210 nan 0.000 0.452 218 Y N 2.641 122.980 120.300 0.066 0.000 2.781 218 Y HA 0.073 4.623 4.550 -0.000 0.000 0.182 218 Y C 2.450 178.370 175.900 0.033 0.000 0.949 218 Y CA 0.298 58.426 58.100 0.047 0.000 1.525 218 Y CB -1.204 37.292 38.460 0.061 0.000 1.138 218 Y HN 0.514 nan 8.280 nan 0.000 0.454 219 S N 0.377 116.218 115.700 0.235 0.000 2.400 219 S HA -0.180 4.290 4.470 -0.000 0.000 0.232 219 S C 1.942 176.592 174.600 0.083 0.000 1.025 219 S CA 1.543 59.820 58.200 0.129 0.000 0.993 219 S CB -1.121 62.148 63.200 0.114 0.000 0.808 219 S HN 0.486 nan 8.310 nan 0.000 0.478 220 S N 2.510 118.255 115.700 0.076 0.000 2.447 220 S HA 0.031 4.501 4.470 -0.000 0.000 0.233 220 S C 1.652 176.271 174.600 0.032 0.000 1.006 220 S CA 0.749 58.976 58.200 0.044 0.000 0.957 220 S CB -0.985 62.236 63.200 0.035 0.000 0.773 220 S HN 0.926 nan 8.310 nan 0.000 0.507 221 I N -2.296 118.298 120.570 0.040 0.000 3.974 221 I HA 0.537 4.707 4.170 -0.000 0.000 0.334 221 I C -0.356 175.776 176.117 0.025 0.000 1.437 221 I CA -0.636 60.677 61.300 0.022 0.000 1.113 221 I CB 0.093 38.096 38.000 0.006 0.000 1.063 221 I HN 0.049 nan 8.210 nan 0.000 0.400 222 I N 2.524 123.115 120.570 0.035 0.000 2.336 222 I HA 0.222 4.392 4.170 -0.000 0.000 0.292 222 I C -0.259 175.869 176.117 0.018 0.000 0.991 222 I CA -0.400 60.915 61.300 0.026 0.000 1.227 222 I CB 1.123 39.142 38.000 0.031 0.000 1.366 222 I HN 0.073 nan 8.210 nan 0.000 0.466 223 D N 6.549 126.956 120.400 0.011 0.000 2.339 223 D HA 0.043 4.682 4.640 -0.000 0.000 0.256 223 D C 0.836 177.140 176.300 0.007 0.000 1.214 223 D CA 0.188 54.193 54.000 0.008 0.000 0.877 223 D CB 1.032 41.835 40.800 0.005 0.000 1.111 223 D HN 0.417 nan 8.370 nan 0.000 0.478 224 K N 2.647 123.052 120.400 0.008 0.000 2.211 224 K HA -0.073 4.247 4.320 -0.000 0.000 0.203 224 K C 1.805 178.407 176.600 0.003 0.000 1.050 224 K CA 0.971 57.262 56.287 0.007 0.000 0.945 224 K CB 0.136 32.641 32.500 0.008 0.000 0.732 224 K HN 0.457 nan 8.250 nan 0.000 0.451 225 A N 1.211 124.033 122.820 0.003 0.000 1.933 225 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 225 A C 2.124 179.708 177.584 0.000 0.000 1.175 225 A CA 2.164 54.202 52.037 0.001 0.000 0.628 225 A CB -0.337 18.664 19.000 0.001 0.000 0.814 225 A HN 0.372 nan 8.150 nan 0.000 0.444 226 S N -3.461 112.240 115.700 0.001 0.000 2.505 226 S HA 0.420 4.889 4.470 -0.000 0.000 0.216 226 S C 1.480 176.080 174.600 0.001 0.000 1.018 226 S CA 1.123 59.324 58.200 0.001 0.000 0.911 226 S CB 0.198 63.399 63.200 0.003 0.000 0.818 226 S HN 1.901 nan 8.310 nan 0.000 0.497 227 G N 1.645 110.446 108.800 0.000 0.000 2.179 227 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 227 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 227 G C -0.202 174.698 174.900 0.001 0.000 0.977 227 G CA 0.103 45.201 45.100 -0.002 0.000 0.641 227 G HN 0.537 nan 8.290 nan 0.000 0.533 228 N N 0.729 119.433 118.700 0.006 0.000 2.524 228 N HA 0.503 5.243 4.740 -0.000 0.000 0.283 228 N C 0.243 175.760 175.510 0.011 0.000 1.142 228 N CA 0.126 53.183 53.050 0.011 0.000 0.984 228 N CB 0.899 39.394 38.487 0.014 0.000 1.155 228 N HN 0.109 nan 8.380 nan 0.000 0.467 229 T N 1.319 115.881 114.554 0.014 0.000 2.851 229 T HA 0.097 4.446 4.350 -0.000 0.000 0.298 229 T C 0.707 175.412 174.700 0.008 0.000 0.977 229 T CA -0.201 61.907 62.100 0.014 0.000 1.126 229 T CB 0.341 69.219 68.868 0.018 0.000 0.916 229 T HN 0.236 nan 8.240 nan 0.000 0.529 230 R N 4.510 125.011 120.500 0.003 0.000 2.351 230 R HA 0.123 4.463 4.340 -0.000 0.000 0.318 230 R C -1.804 174.490 176.300 -0.011 0.000 1.055 230 R CA -1.577 54.521 56.100 -0.003 0.000 0.968 230 R CB 0.433 30.730 30.300 -0.006 0.000 0.974 230 R HN 0.352 nan 8.270 nan 0.000 0.439 231 P HA -0.179 nan 4.420 nan 0.000 0.215 231 P C 0.681 177.965 177.300 -0.026 0.000 1.153 231 P CA 1.620 64.711 63.100 -0.015 0.000 0.853 231 P CB 0.159 31.854 31.700 -0.009 0.000 0.788 232 A N -0.091 122.715 122.820 -0.023 0.000 1.940 232 A HA -0.233 4.086 4.320 -0.000 0.000 0.219 232 A C 1.910 179.470 177.584 -0.040 0.000 1.176 232 A CA 2.161 54.180 52.037 -0.029 0.000 0.631 232 A CB -1.373 17.614 19.000 -0.022 0.000 0.814 232 A HN 0.113 nan 8.150 nan 0.000 0.446 233 D N -0.417 119.959 120.400 -0.040 0.000 2.144 233 D HA -0.064 4.576 4.640 -0.000 0.000 0.200 233 D C 2.038 178.287 176.300 -0.085 0.000 0.978 233 D CA 1.216 55.182 54.000 -0.057 0.000 0.833 233 D CB -0.412 40.362 40.800 -0.044 0.000 0.961 233 D HN 0.236 nan 8.370 nan 0.000 0.470 234 V N 1.188 121.059 119.914 -0.072 0.000 2.295 234 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 234 V C 2.450 178.484 176.094 -0.100 0.000 1.049 234 V CA 1.519 63.766 62.300 -0.088 0.000 1.024 234 V CB -0.375 31.413 31.823 -0.059 0.000 0.648 234 V HN 0.151 nan 8.190 nan 0.000 0.447 235 R N -0.334 120.120 120.500 -0.078 0.000 2.091 235 R HA -0.237 4.103 4.340 -0.000 0.000 0.238 235 R C 2.413 178.659 176.300 -0.091 0.000 1.136 235 R CA 1.866 57.920 56.100 -0.077 0.000 0.959 235 R CB -0.365 29.902 30.300 -0.056 0.000 0.856 235 R HN 0.591 nan 8.270 nan 0.000 0.437 236 Q N 0.886 120.632 119.800 -0.090 0.000 2.084 236 Q HA -0.122 4.217 4.340 -0.000 0.000 0.202 236 Q C 2.165 178.081 176.000 -0.140 0.000 0.978 236 Q CA 1.164 56.911 55.803 -0.092 0.000 0.844 236 Q CB 0.016 28.709 28.738 -0.075 0.000 0.898 236 Q HN 0.320 nan 8.270 nan 0.000 0.426 237 L N 0.210 121.302 121.223 -0.219 0.000 2.046 237 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 237 L C 2.416 179.126 176.870 -0.267 0.000 1.077 237 L CA 0.605 55.205 54.840 -0.400 0.000 0.747 237 L CB -0.455 41.306 42.059 -0.496 0.000 0.896 237 L HN 0.327 nan 8.230 nan 0.000 0.432 238 L N -0.095 121.016 121.223 -0.186 0.000 2.017 238 L HA -0.113 4.226 4.340 -0.000 0.000 0.208 238 L C 1.494 178.258 176.870 -0.177 0.000 1.073 238 L CA 1.423 56.160 54.840 -0.171 0.000 0.745 238 L CB -0.376 41.598 42.059 -0.142 0.000 0.894 238 L HN 0.189 nan 8.230 nan 0.000 0.432 242 K N 1.338 121.602 120.400 -0.226 0.000 2.097 242 K HA -0.009 4.311 4.320 -0.000 0.000 0.206 242 K C 2.153 178.747 176.600 -0.010 0.000 1.049 242 K CA 1.063 57.218 56.287 -0.221 0.000 0.933 242 K CB -0.022 32.294 32.500 -0.307 0.000 0.717 242 K HN 0.207 nan 8.250 nan 0.000 0.442 243 Q N 0.487 120.281 119.800 -0.010 0.000 2.224 243 Q HA -0.044 4.296 4.340 -0.000 0.000 0.203 243 Q C 2.009 178.029 176.000 0.033 0.000 0.970 243 Q CA 1.121 56.935 55.803 0.017 0.000 0.865 243 Q CB 0.065 28.812 28.738 0.015 0.000 0.922 243 Q HN 0.377 nan 8.270 nan 0.000 0.445 244 L N -0.695 120.553 121.223 0.041 0.000 2.416 244 L HA 0.083 4.423 4.340 -0.000 0.000 0.216 244 L C 0.260 177.163 176.870 0.055 0.000 1.098 244 L CA 0.060 54.923 54.840 0.038 0.000 0.840 244 L CB 0.735 42.807 42.059 0.023 0.000 0.981 244 L HN -0.187 nan 8.230 nan 0.000 0.462 245 V N 0.918 120.893 119.914 0.101 0.000 2.293 245 V HA 0.316 4.436 4.120 -0.000 0.000 0.275 245 V C -0.189 175.991 176.094 0.143 0.000 1.021 245 V CA -0.474 61.904 62.300 0.129 0.000 0.815 245 V CB 1.182 33.143 31.823 0.230 0.000 1.025 245 V HN 0.148 nan 8.190 nan 0.000 0.448 246 K N 0.000 120.439 120.400 0.065 0.000 2.780 246 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 246 K CA 0.000 56.319 56.287 0.054 0.000 0.838 246 K CB 0.000 32.527 32.500 0.045 0.000 1.064 246 K HN 0.000 nan 8.250 nan 0.000 0.543