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 2c63_1_A DATA FIRST_RESID 3 DATA SEQUENCE DREQLLQRAR LAEQAERYDD MASAMKAVTE LNEPLSNEDR NLLSVAYKNV DATA SEQUENCE VGARRSSWRV ISSIEQKTMA DGNEKKLEKV KAYREKIEKE LETVCNDVLS DATA SEQUENCE LLDKFLIKNC NDFQYESKVF YLKMKGDYYR YLAEVASGEK KNSVVEASEA DATA SEQUENCE AYKEAFEISK EQMQPTHPIR LGLALNFSVF YYEIQNAPEQ ACLLAKQAFD DATA SEQUENCE DAIAELDTLN EDSYKDSTLI MQLLRDNLTL WTS 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.288 176.300 -0.020 0.000 2.045 3 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 3 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 4 R N 1.725 122.213 120.500 -0.019 0.000 2.100 4 R HA 0.005 4.405 4.340 0.099 0.000 0.220 4 R C 1.876 178.167 176.300 -0.016 0.000 1.091 4 R CA 1.906 57.994 56.100 -0.021 0.000 0.986 4 R CB -0.108 30.179 30.300 -0.020 0.000 0.888 4 R HN 0.601 nan 8.270 nan 0.000 0.444 5 E N 1.140 121.332 120.200 -0.013 0.000 2.051 5 E HA -0.250 4.159 4.350 0.099 0.000 0.192 5 E C 1.826 178.419 176.600 -0.012 0.000 0.991 5 E CA 1.601 57.995 56.400 -0.011 0.000 0.799 5 E CB -0.647 29.048 29.700 -0.009 0.000 0.748 5 E HN 0.601 nan 8.360 nan 0.000 0.449 6 Q N -0.443 119.349 119.800 -0.013 0.000 2.030 6 Q HA -0.035 4.364 4.340 0.099 0.000 0.204 6 Q C 2.562 178.552 176.000 -0.016 0.000 0.986 6 Q CA 1.623 57.418 55.803 -0.014 0.000 0.843 6 Q CB -0.265 28.465 28.738 -0.014 0.000 0.904 6 Q HN 0.563 nan 8.270 nan 0.000 0.420 7 L N 0.170 121.382 121.223 -0.018 0.000 2.131 7 L HA -0.195 4.204 4.340 0.099 0.000 0.210 7 L C 2.193 179.053 176.870 -0.017 0.000 1.092 7 L CA 0.791 55.618 54.840 -0.020 0.000 0.759 7 L CB -0.248 41.796 42.059 -0.025 0.000 0.903 7 L HN 0.260 nan 8.230 nan 0.000 0.435 8 L N -1.307 119.908 121.223 -0.014 0.000 2.162 8 L HA -0.157 4.242 4.340 0.099 0.000 0.205 8 L C 2.912 179.777 176.870 -0.008 0.000 1.086 8 L CA 0.748 55.583 54.840 -0.009 0.000 0.778 8 L CB -0.424 41.631 42.059 -0.007 0.000 0.928 8 L HN 0.218 nan 8.230 nan 0.000 0.446 9 Q N 0.671 120.464 119.800 -0.011 0.000 2.061 9 Q HA -0.299 4.100 4.340 0.099 0.000 0.204 9 Q C 2.311 178.302 176.000 -0.016 0.000 0.984 9 Q CA 2.290 58.086 55.803 -0.012 0.000 0.846 9 Q CB -0.389 28.342 28.738 -0.012 0.000 0.902 9 Q HN 0.546 nan 8.270 nan 0.000 0.421 10 R N 0.480 120.968 120.500 -0.019 0.000 2.091 10 R HA -0.005 4.394 4.340 0.099 0.000 0.238 10 R C 2.257 178.540 176.300 -0.029 0.000 1.136 10 R CA 2.375 58.459 56.100 -0.025 0.000 0.959 10 R CB -1.202 29.083 30.300 -0.025 0.000 0.856 10 R HN 0.461 nan 8.270 nan 0.000 0.437 11 A N 0.760 123.568 122.820 -0.021 0.000 1.933 11 A HA -0.102 4.277 4.320 0.099 0.000 0.218 11 A C 2.201 179.777 177.584 -0.013 0.000 1.175 11 A CA 1.517 53.544 52.037 -0.016 0.000 0.628 11 A CB -0.455 18.545 19.000 -0.001 0.000 0.814 11 A HN 0.436 nan 8.150 nan 0.000 0.444 12 R N -0.579 119.916 120.500 -0.009 0.000 2.096 12 R HA -0.030 4.370 4.340 0.099 0.000 0.235 12 R C 1.986 178.273 176.300 -0.022 0.000 1.127 12 R CA 1.406 57.502 56.100 -0.006 0.000 0.968 12 R CB -0.473 29.825 30.300 -0.003 0.000 0.861 12 R HN 0.496 nan 8.270 nan 0.000 0.440 13 L N -0.073 121.131 121.223 -0.031 0.000 2.095 13 L HA -0.033 4.366 4.340 0.099 0.000 0.204 13 L C 2.706 179.534 176.870 -0.069 0.000 1.080 13 L CA 0.897 55.712 54.840 -0.042 0.000 0.759 13 L CB -0.576 41.461 42.059 -0.036 0.000 0.914 13 L HN 0.201 nan 8.230 nan 0.000 0.439 14 A N 0.014 122.787 122.820 -0.079 0.000 1.940 14 A HA -0.288 4.091 4.320 0.099 0.000 0.219 14 A C 2.234 179.695 177.584 -0.204 0.000 1.176 14 A CA 2.054 54.015 52.037 -0.127 0.000 0.631 14 A CB -0.564 18.373 19.000 -0.105 0.000 0.814 14 A HN 0.495 nan 8.150 nan 0.000 0.446 15 E N -0.798 119.323 120.200 -0.133 0.000 2.058 15 E HA -0.258 4.151 4.350 0.099 0.000 0.194 15 E C 2.115 178.634 176.600 -0.134 0.000 0.997 15 E CA 1.379 57.705 56.400 -0.122 0.000 0.801 15 E CB -0.134 29.578 29.700 0.020 0.000 0.746 15 E HN 0.563 nan 8.360 nan 0.000 0.450 16 Q N -0.255 119.496 119.800 -0.082 0.000 2.124 16 Q HA -0.111 4.288 4.340 0.099 0.000 0.202 16 Q C 1.909 177.856 176.000 -0.089 0.000 0.977 16 Q CA 1.457 57.225 55.803 -0.058 0.000 0.850 16 Q CB -0.290 28.426 28.738 -0.037 0.000 0.901 16 Q HN 0.363 nan 8.270 nan 0.000 0.429 17 A N 0.390 123.132 122.820 -0.129 0.000 2.238 17 A HA -0.015 4.364 4.320 0.099 0.000 0.208 17 A C 0.280 177.739 177.584 -0.209 0.000 1.177 17 A CA 0.274 52.230 52.037 -0.135 0.000 0.804 17 A CB -0.150 18.780 19.000 -0.116 0.000 0.823 17 A HN 0.444 nan 8.150 nan 0.000 0.482 18 E N -0.999 118.980 120.200 -0.369 0.000 2.440 18 E HA -0.221 4.188 4.350 0.099 0.000 0.246 18 E C -0.416 175.799 176.600 -0.642 0.000 1.165 18 E CA 0.450 56.439 56.400 -0.685 0.000 0.726 18 E CB -1.297 28.271 29.700 -0.219 0.000 1.271 18 E HN 0.680 nan 8.360 nan 0.000 0.397 19 R N 0.596 120.789 120.500 -0.512 0.000 2.825 19 R HA 0.171 4.570 4.340 0.099 0.000 0.261 19 R C 0.220 176.341 176.300 -0.298 0.000 1.341 19 R CA -0.231 55.693 56.100 -0.293 0.000 1.353 19 R CB 0.163 30.362 30.300 -0.169 0.000 1.191 19 R HN 0.180 nan 8.270 nan 0.000 0.590 20 Y N 0.276 120.553 120.300 -0.038 0.000 2.457 20 Y HA -0.111 4.499 4.550 0.100 0.000 0.292 20 Y C 1.594 177.433 175.900 -0.102 0.000 1.125 20 Y CA 0.778 58.842 58.100 -0.061 0.000 1.254 20 Y CB 0.189 38.623 38.460 -0.044 0.000 1.012 20 Y HN 0.408 nan 8.280 nan 0.000 0.555 21 D N 0.031 120.453 120.400 0.035 0.000 2.149 21 D HA -0.153 4.546 4.640 0.099 0.000 0.201 21 D C 1.286 177.550 176.300 -0.059 0.000 0.972 21 D CA 1.318 55.302 54.000 -0.027 0.000 0.835 21 D CB -0.140 40.656 40.800 -0.006 0.000 0.966 21 D HN 0.337 nan 8.370 nan 0.000 0.476 22 D N 0.450 120.817 120.400 -0.054 0.000 2.117 22 D HA -0.104 4.595 4.640 0.099 0.000 0.197 22 D C 2.031 178.290 176.300 -0.068 0.000 0.987 22 D CA 0.474 54.438 54.000 -0.060 0.000 0.829 22 D CB -0.187 40.574 40.800 -0.066 0.000 0.961 22 D HN 0.127 nan 8.370 nan 0.000 0.460 23 M N -0.006 119.552 119.600 -0.071 0.000 2.086 23 M HA -0.158 4.381 4.480 0.099 0.000 0.261 23 M C 1.977 178.216 176.300 -0.102 0.000 1.067 23 M CA 1.611 56.878 55.300 -0.056 0.000 1.116 23 M CB 0.064 32.665 32.600 0.001 0.000 1.348 23 M HN 0.034 nan 8.290 nan 0.000 0.407 24 A N -0.464 122.230 122.820 -0.210 0.000 1.930 24 A HA -0.166 4.214 4.320 0.099 0.000 0.217 24 A C 2.188 179.625 177.584 -0.245 0.000 1.175 24 A CA 2.074 53.814 52.037 -0.496 0.000 0.627 24 A CB -1.038 17.422 19.000 -0.900 0.000 0.815 24 A HN 0.674 nan 8.150 nan 0.000 0.443 25 S N 0.135 115.754 115.700 -0.136 0.000 2.383 25 S HA 0.039 4.568 4.470 0.099 0.000 0.227 25 S C 2.104 176.685 174.600 -0.031 0.000 1.026 25 S CA 1.429 59.599 58.200 -0.051 0.000 0.981 25 S CB -0.514 62.664 63.200 -0.037 0.000 0.818 25 S HN 0.857 nan 8.310 nan 0.000 0.472 26 A N 1.818 124.613 122.820 -0.041 0.000 1.898 26 A HA 0.117 4.497 4.320 0.099 0.000 0.216 26 A C 2.320 179.893 177.584 -0.018 0.000 1.181 26 A CA 1.623 53.643 52.037 -0.029 0.000 0.620 26 A CB -0.577 18.405 19.000 -0.030 0.000 0.819 26 A HN 0.551 nan 8.150 nan 0.000 0.442 27 M N -0.330 119.268 119.600 -0.005 0.000 2.349 27 M HA -0.010 4.529 4.480 0.099 0.000 0.266 27 M C 1.968 178.295 176.300 0.046 0.000 1.076 27 M CA 1.511 56.829 55.300 0.031 0.000 1.126 27 M CB -1.081 31.564 32.600 0.075 0.000 1.392 27 M HN 0.605 nan 8.290 nan 0.000 0.440 28 K N 0.575 121.021 120.400 0.077 0.000 2.057 28 K HA -0.092 4.287 4.320 0.099 0.000 0.207 28 K C 1.926 178.490 176.600 -0.060 0.000 1.049 28 K CA 1.565 57.889 56.287 0.061 0.000 0.931 28 K CB 0.020 32.596 32.500 0.126 0.000 0.714 28 K HN 0.187 nan 8.250 nan 0.000 0.440 29 A N 0.750 123.540 122.820 -0.050 0.000 1.898 29 A HA -0.073 4.307 4.320 0.099 0.000 0.216 29 A C 2.248 179.764 177.584 -0.114 0.000 1.181 29 A CA 1.425 53.414 52.037 -0.080 0.000 0.620 29 A CB -0.612 18.360 19.000 -0.047 0.000 0.819 29 A HN 0.172 nan 8.150 nan 0.000 0.442 30 V N -0.046 119.817 119.914 -0.085 0.000 2.287 30 V HA -0.251 3.929 4.120 0.099 0.000 0.248 30 V C 2.764 178.769 176.094 -0.148 0.000 1.053 30 V CA 2.556 64.805 62.300 -0.086 0.000 1.027 30 V CB -1.201 30.595 31.823 -0.044 0.000 0.646 30 V HN 0.621 nan 8.190 nan 0.000 0.447 31 T N -0.596 113.847 114.554 -0.185 0.000 2.788 31 T HA -0.206 4.203 4.350 0.099 0.000 0.268 31 T C 1.660 175.955 174.700 -0.675 0.000 1.044 31 T CA 1.494 63.406 62.100 -0.313 0.000 1.139 31 T CB -0.258 68.456 68.868 -0.257 0.000 0.867 31 T HN 0.583 nan 8.240 nan 0.000 0.454 32 E N 0.462 120.268 120.200 -0.657 0.000 2.482 32 E HA 0.110 4.519 4.350 0.099 0.000 0.196 32 E C 1.744 178.089 176.600 -0.425 0.000 1.047 32 E CA 0.090 55.985 56.400 -0.842 0.000 0.869 32 E CB -0.181 29.273 29.700 -0.411 0.000 0.836 32 E HN 0.463 nan 8.360 nan 0.000 0.520 33 L N 0.343 121.399 121.223 -0.278 0.000 2.362 33 L HA -0.074 4.325 4.340 0.099 0.000 0.219 33 L C 0.789 177.611 176.870 -0.080 0.000 1.134 33 L CA 0.309 55.070 54.840 -0.132 0.000 0.807 33 L CB -0.316 41.687 42.059 -0.093 0.000 0.927 33 L HN 0.223 nan 8.230 nan 0.000 0.447 34 N N 0.118 118.746 118.700 -0.119 0.000 2.829 34 N HA -0.188 4.611 4.740 0.099 0.000 0.250 34 N C -0.224 175.306 175.510 0.033 0.000 1.090 34 N CA 0.657 53.739 53.050 0.053 0.000 0.781 34 N CB -0.765 37.820 38.487 0.164 0.000 1.124 34 N HN 0.478 nan 8.380 nan 0.000 0.559 35 E N 0.080 120.273 120.200 -0.012 0.000 2.221 35 E HA 0.495 4.905 4.350 0.099 0.000 0.268 35 E C -2.140 174.464 176.600 0.006 0.000 0.933 35 E CA -1.849 54.553 56.400 0.003 0.000 0.809 35 E CB 0.937 30.634 29.700 -0.005 0.000 1.190 35 E HN 0.130 nan 8.360 nan 0.000 0.406 36 P HA 0.013 nan 4.420 nan 0.000 0.269 36 P C -0.843 176.481 177.300 0.040 0.000 1.217 36 P CA 0.224 63.352 63.100 0.046 0.000 0.783 36 P CB 0.522 32.251 31.700 0.048 0.000 0.898 37 L N 1.018 122.286 121.223 0.075 0.000 2.307 37 L HA 0.290 4.690 4.340 0.099 0.000 0.284 37 L C 1.273 178.154 176.870 0.018 0.000 1.023 37 L CA -0.711 54.161 54.840 0.053 0.000 0.810 37 L CB 1.513 43.632 42.059 0.100 0.000 1.231 37 L HN 0.484 nan 8.230 nan 0.000 0.423 38 S N 1.465 117.160 115.700 -0.008 0.000 2.626 38 S HA 0.140 4.670 4.470 0.099 0.000 0.257 38 S C 0.879 175.434 174.600 -0.076 0.000 1.288 38 S CA -0.539 57.643 58.200 -0.030 0.000 0.980 38 S CB 0.706 63.894 63.200 -0.019 0.000 0.975 38 S HN 0.613 nan 8.310 nan 0.000 0.577 39 N N 1.578 120.228 118.700 -0.084 0.000 2.084 39 N HA -0.047 4.752 4.740 0.099 0.000 0.190 39 N C 2.297 177.743 175.510 -0.107 0.000 1.030 39 N CA 1.802 54.773 53.050 -0.131 0.000 0.849 39 N CB -1.499 36.939 38.487 -0.081 0.000 1.012 39 N HN 0.904 nan 8.380 nan 0.000 0.423 40 E N 1.827 121.997 120.200 -0.051 0.000 2.070 40 E HA -0.218 4.192 4.350 0.099 0.000 0.197 40 E C 1.593 178.183 176.600 -0.018 0.000 1.004 40 E CA 1.814 58.200 56.400 -0.024 0.000 0.805 40 E CB -0.922 28.772 29.700 -0.009 0.000 0.744 40 E HN 0.378 nan 8.360 nan 0.000 0.451 41 D N -0.449 119.939 120.400 -0.020 0.000 2.123 41 D HA -0.127 4.572 4.640 0.099 0.000 0.196 41 D C 2.056 178.366 176.300 0.016 0.000 0.992 41 D CA 1.389 55.390 54.000 0.002 0.000 0.833 41 D CB -0.387 40.415 40.800 0.004 0.000 0.954 41 D HN 0.425 nan 8.370 nan 0.000 0.455 42 R N 0.414 120.885 120.500 -0.048 0.000 2.081 42 R HA -0.072 4.328 4.340 0.099 0.000 0.235 42 R C 1.871 178.169 176.300 -0.003 0.000 1.131 42 R CA 1.088 57.127 56.100 -0.101 0.000 0.960 42 R CB 0.079 30.067 30.300 -0.520 0.000 0.856 42 R HN 0.129 nan 8.270 nan 0.000 0.436 43 N N 0.432 119.117 118.700 -0.024 0.000 2.216 43 N HA -0.119 4.680 4.740 0.099 0.000 0.183 43 N C 1.896 177.496 175.510 0.150 0.000 1.017 43 N CA 0.896 54.019 53.050 0.121 0.000 0.861 43 N CB -0.046 38.490 38.487 0.082 0.000 0.986 43 N HN 0.236 nan 8.380 nan 0.000 0.428 44 L N 0.671 121.956 121.223 0.103 0.000 2.012 44 L HA -0.192 4.208 4.340 0.099 0.000 0.210 44 L C 2.400 179.359 176.870 0.148 0.000 1.073 44 L CA 0.861 55.766 54.840 0.108 0.000 0.748 44 L CB -0.445 41.655 42.059 0.070 0.000 0.891 44 L HN 0.138 nan 8.230 nan 0.000 0.431 45 L N -0.837 120.492 121.223 0.177 0.000 2.046 45 L HA -0.220 4.180 4.340 0.099 0.000 0.208 45 L C 2.732 179.809 176.870 0.345 0.000 1.077 45 L CA 2.027 57.023 54.840 0.259 0.000 0.747 45 L CB -0.499 41.712 42.059 0.254 0.000 0.896 45 L HN 0.179 nan 8.230 nan 0.000 0.432 46 S N -1.612 114.295 115.700 0.344 0.000 2.368 46 S HA -0.128 4.402 4.470 0.099 0.000 0.224 46 S C 1.944 176.716 174.600 0.287 0.000 1.029 46 S CA 1.357 59.780 58.200 0.371 0.000 0.988 46 S CB -0.349 63.128 63.200 0.462 0.000 0.838 46 S HN 0.300 nan 8.310 nan 0.000 0.462 47 V N 2.242 122.287 119.914 0.218 0.000 2.295 47 V HA -0.121 4.058 4.120 0.099 0.000 0.246 47 V C 2.899 179.053 176.094 0.099 0.000 1.049 47 V CA 1.767 64.150 62.300 0.139 0.000 1.024 47 V CB -1.421 30.486 31.823 0.141 0.000 0.648 47 V HN 0.610 nan 8.190 nan 0.000 0.447 48 A N -0.911 121.990 122.820 0.136 0.000 1.873 48 A HA -0.275 4.104 4.320 0.099 0.000 0.218 48 A C 2.083 179.654 177.584 -0.022 0.000 1.193 48 A CA 2.321 54.394 52.037 0.060 0.000 0.629 48 A CB -0.878 18.084 19.000 -0.064 0.000 0.826 48 A HN 0.576 nan 8.150 nan 0.000 0.447 49 Y N -0.365 120.004 120.300 0.114 0.000 2.337 49 Y HA -0.062 4.550 4.550 0.102 0.000 0.293 49 Y C 2.360 178.381 175.900 0.201 0.000 1.123 49 Y CA 1.604 59.786 58.100 0.136 0.000 1.201 49 Y CB -0.149 38.356 38.460 0.076 0.000 1.011 49 Y HN 0.405 nan 8.280 nan 0.000 0.545 50 K N 0.361 120.943 120.400 0.305 0.000 2.097 50 K HA -0.173 4.206 4.320 0.099 0.000 0.206 50 K C 1.698 178.281 176.600 -0.029 0.000 1.049 50 K CA 1.757 58.135 56.287 0.152 0.000 0.933 50 K CB -0.102 32.457 32.500 0.098 0.000 0.717 50 K HN 0.225 nan 8.250 nan 0.000 0.442 51 N N -0.048 118.564 118.700 -0.148 0.000 2.207 51 N HA -0.100 4.699 4.740 0.099 0.000 0.182 51 N C 1.788 177.209 175.510 -0.149 0.000 1.020 51 N CA 1.265 54.112 53.050 -0.338 0.000 0.858 51 N CB 0.027 37.900 38.487 -1.023 0.000 0.991 51 N HN 0.012 nan 8.380 nan 0.000 0.427 52 V N 1.152 121.042 119.914 -0.041 0.000 2.233 52 V HA -0.160 4.019 4.120 0.099 0.000 0.247 52 V C 2.413 178.538 176.094 0.051 0.000 1.050 52 V CA 1.342 63.661 62.300 0.031 0.000 1.010 52 V CB -0.602 31.237 31.823 0.026 0.000 0.637 52 V HN 0.084 nan 8.190 nan 0.000 0.444 53 V N 0.657 120.631 119.914 0.101 0.000 2.427 53 V HA -0.110 4.069 4.120 0.099 0.000 0.248 53 V C 2.453 178.487 176.094 -0.100 0.000 1.051 53 V CA 2.168 64.497 62.300 0.047 0.000 1.048 53 V CB -0.606 31.308 31.823 0.151 0.000 0.666 53 V HN 0.595 nan 8.190 nan 0.000 0.456 54 G N -0.677 108.042 108.800 -0.135 0.000 2.442 54 G HA2 -0.253 3.767 3.960 0.099 0.000 0.219 54 G HA3 -0.253 3.767 3.960 0.099 0.000 0.219 54 G C 1.768 176.618 174.900 -0.083 0.000 1.141 54 G CA 1.064 46.067 45.100 -0.161 0.000 0.763 54 G HN 0.701 nan 8.290 nan 0.000 0.554 55 A N 0.678 123.470 122.820 -0.047 0.000 1.883 55 A HA -0.042 4.338 4.320 0.099 0.000 0.217 55 A C 2.485 180.075 177.584 0.011 0.000 1.186 55 A CA 2.036 54.069 52.037 -0.007 0.000 0.624 55 A CB -0.372 18.637 19.000 0.016 0.000 0.822 55 A HN 0.241 nan 8.150 nan 0.000 0.444 56 R N -0.252 120.253 120.500 0.008 0.000 2.081 56 R HA -0.013 4.386 4.340 0.099 0.000 0.235 56 R C 2.285 178.620 176.300 0.058 0.000 1.131 56 R CA 1.646 57.763 56.100 0.028 0.000 0.960 56 R CB -0.585 29.726 30.300 0.018 0.000 0.856 56 R HN 0.633 nan 8.270 nan 0.000 0.436 57 R N -0.850 119.648 120.500 -0.004 0.000 2.075 57 R HA -0.037 4.362 4.340 0.099 0.000 0.232 57 R C 2.370 178.735 176.300 0.108 0.000 1.126 57 R CA 1.598 57.706 56.100 0.012 0.000 0.963 57 R CB -0.465 29.751 30.300 -0.141 0.000 0.858 57 R HN 0.159 nan 8.270 nan 0.000 0.435 58 S N 0.178 115.909 115.700 0.050 0.000 2.356 58 S HA -0.126 4.403 4.470 0.099 0.000 0.223 58 S C 1.937 176.586 174.600 0.081 0.000 1.032 58 S CA 1.695 59.931 58.200 0.059 0.000 1.005 58 S CB -0.090 63.125 63.200 0.025 0.000 0.867 58 S HN 0.256 nan 8.310 nan 0.000 0.449 59 S N 0.037 115.785 115.700 0.079 0.000 2.368 59 S HA -0.121 4.408 4.470 0.099 0.000 0.225 59 S C 1.227 175.874 174.600 0.079 0.000 1.030 59 S CA 1.313 59.552 58.200 0.066 0.000 0.999 59 S CB -0.640 62.584 63.200 0.040 0.000 0.844 59 S HN 0.805 nan 8.310 nan 0.000 0.459 60 W N 2.606 123.879 121.300 -0.045 0.000 2.338 60 W HA -0.102 4.620 4.660 0.104 0.000 0.304 60 W C 2.330 178.840 176.519 -0.014 0.000 1.212 60 W CA 1.259 58.581 57.345 -0.039 0.000 1.264 60 W CB -0.142 29.296 29.460 -0.037 0.000 1.142 60 W HN 0.133 nan 8.180 nan 0.000 0.512 61 R N -0.679 119.920 120.500 0.165 0.000 2.062 61 R HA -0.134 4.266 4.340 0.099 0.000 0.229 61 R C 2.060 178.292 176.300 -0.112 0.000 1.128 61 R CA 1.791 57.907 56.100 0.027 0.000 0.960 61 R CB -1.035 29.357 30.300 0.154 0.000 0.855 61 R HN 0.119 nan 8.270 nan 0.000 0.432 62 V N 1.523 121.408 119.914 -0.048 0.000 2.287 62 V HA -0.254 3.925 4.120 0.099 0.000 0.248 62 V C 2.216 178.256 176.094 -0.089 0.000 1.053 62 V CA 1.551 63.823 62.300 -0.047 0.000 1.027 62 V CB -0.340 31.482 31.823 -0.001 0.000 0.646 62 V HN 0.278 nan 8.190 nan 0.000 0.447 63 I N -0.306 120.189 120.570 -0.126 0.000 2.439 63 I HA -0.100 4.129 4.170 0.099 0.000 0.251 63 I C 2.522 178.495 176.117 -0.241 0.000 1.139 63 I CA 1.213 62.440 61.300 -0.122 0.000 1.438 63 I CB -1.317 36.648 38.000 -0.057 0.000 1.085 63 I HN 0.263 nan 8.210 nan 0.000 0.427 64 S N 0.583 116.011 115.700 -0.453 0.000 2.382 64 S HA -0.171 4.358 4.470 0.099 0.000 0.228 64 S C 2.234 176.677 174.600 -0.262 0.000 1.027 64 S CA 1.730 59.627 58.200 -0.505 0.000 0.991 64 S CB -0.195 62.447 63.200 -0.929 0.000 0.823 64 S HN 0.528 nan 8.310 nan 0.000 0.469 65 S N 1.207 116.792 115.700 -0.192 0.000 2.383 65 S HA -0.012 4.517 4.470 0.099 0.000 0.227 65 S C 1.780 176.333 174.600 -0.078 0.000 1.026 65 S CA 0.832 58.969 58.200 -0.104 0.000 0.981 65 S CB -0.413 62.746 63.200 -0.069 0.000 0.818 65 S HN 0.480 nan 8.310 nan 0.000 0.472 66 I N 1.367 121.891 120.570 -0.077 0.000 2.179 66 I HA -0.136 4.093 4.170 0.099 0.000 0.242 66 I C 2.758 178.844 176.117 -0.053 0.000 1.088 66 I CA 1.709 62.978 61.300 -0.051 0.000 1.357 66 I CB -0.470 37.509 38.000 -0.036 0.000 1.051 66 I HN 0.440 nan 8.210 nan 0.000 0.409 67 E N 0.453 120.609 120.200 -0.073 0.000 2.118 67 E HA -0.269 4.141 4.350 0.099 0.000 0.195 67 E C 2.302 178.870 176.600 -0.053 0.000 0.992 67 E CA 1.602 57.964 56.400 -0.063 0.000 0.804 67 E CB 0.134 29.781 29.700 -0.088 0.000 0.741 67 E HN 0.420 nan 8.360 nan 0.000 0.458 68 Q N -0.759 119.003 119.800 -0.063 0.000 2.046 68 Q HA -0.161 4.239 4.340 0.099 0.000 0.200 68 Q C 2.540 178.522 176.000 -0.030 0.000 0.975 68 Q CA 2.101 57.878 55.803 -0.044 0.000 0.836 68 Q CB -0.788 27.922 28.738 -0.046 0.000 0.896 68 Q HN 0.611 nan 8.270 nan 0.000 0.428 69 K N 0.601 120.982 120.400 -0.031 0.000 2.147 69 K HA -0.129 4.250 4.320 0.099 0.000 0.205 69 K C 2.182 178.770 176.600 -0.019 0.000 1.049 69 K CA 1.916 58.189 56.287 -0.022 0.000 0.936 69 K CB -1.454 31.032 32.500 -0.022 0.000 0.722 69 K HN 0.571 nan 8.250 nan 0.000 0.446 70 T N 0.004 114.545 114.554 -0.022 0.000 2.904 70 T HA 0.007 4.416 4.350 0.099 0.000 0.267 70 T C 2.590 177.281 174.700 -0.014 0.000 1.059 70 T CA 2.097 64.187 62.100 -0.017 0.000 1.137 70 T CB -0.415 68.442 68.868 -0.018 0.000 0.879 70 T HN 0.606 nan 8.240 nan 0.000 0.467 71 M N 1.428 121.019 119.600 -0.015 0.000 2.086 71 M HA 0.326 4.865 4.480 0.099 0.000 0.261 71 M C 2.785 179.079 176.300 -0.009 0.000 1.067 71 M CA 2.289 57.582 55.300 -0.011 0.000 1.116 71 M CB -1.981 30.612 32.600 -0.012 0.000 1.348 71 M HN 0.505 nan 8.290 nan 0.000 0.407 72 A N 0.815 123.629 122.820 -0.010 0.000 1.929 72 A HA 0.105 4.485 4.320 0.099 0.000 0.216 72 A C 2.068 179.648 177.584 -0.007 0.000 1.176 72 A CA 2.192 54.224 52.037 -0.008 0.000 0.628 72 A CB -1.846 17.149 19.000 -0.009 0.000 0.816 72 A HN 0.872 nan 8.150 nan 0.000 0.444 73 D N -1.853 118.542 120.400 -0.009 0.000 2.182 73 D HA 0.194 4.893 4.640 0.099 0.000 0.201 73 D C 1.909 178.205 176.300 -0.007 0.000 0.986 73 D CA 1.948 55.944 54.000 -0.008 0.000 0.847 73 D CB -0.903 39.891 40.800 -0.009 0.000 0.942 73 D HN 1.682 nan 8.370 nan 0.000 0.467 74 G N -0.257 108.539 108.800 -0.007 0.000 2.136 74 G HA2 -0.226 3.793 3.960 0.099 0.000 0.242 74 G HA3 -0.226 3.793 3.960 0.099 0.000 0.242 74 G C 0.255 175.152 174.900 -0.005 0.000 0.989 74 G CA 0.426 45.523 45.100 -0.005 0.000 0.682 74 G HN 0.765 nan 8.290 nan 0.000 0.522 75 N N 0.914 119.610 118.700 -0.006 0.000 2.448 75 N HA 0.263 5.062 4.740 0.099 0.000 0.250 75 N C 1.174 176.681 175.510 -0.005 0.000 1.136 75 N CA 0.215 53.262 53.050 -0.006 0.000 0.953 75 N CB 0.471 38.953 38.487 -0.009 0.000 1.251 75 N HN 0.565 nan 8.380 nan 0.000 0.502 76 E N 2.675 122.873 120.200 -0.004 0.000 2.152 76 E HA -0.186 4.223 4.350 0.099 0.000 0.192 76 E C 1.707 178.306 176.600 -0.001 0.000 0.983 76 E CA 1.252 57.651 56.400 -0.002 0.000 0.818 76 E CB 0.260 29.959 29.700 -0.000 0.000 0.758 76 E HN 0.646 nan 8.360 nan 0.000 0.467 77 K N 1.560 121.959 120.400 -0.003 0.000 2.057 77 K HA -0.142 4.237 4.320 0.099 0.000 0.206 77 K C 1.811 178.408 176.600 -0.005 0.000 1.050 77 K CA 1.593 57.878 56.287 -0.003 0.000 0.935 77 K CB -0.472 32.025 32.500 -0.005 0.000 0.715 77 K HN 0.037 nan 8.250 nan 0.000 0.439 78 K N -0.329 120.067 120.400 -0.008 0.000 2.076 78 K HA 0.013 4.392 4.320 0.099 0.000 0.204 78 K C 2.170 178.766 176.600 -0.007 0.000 1.051 78 K CA 1.021 57.302 56.287 -0.011 0.000 0.949 78 K CB -0.158 32.333 32.500 -0.015 0.000 0.726 78 K HN 0.184 nan 8.250 nan 0.000 0.443 79 L N 2.302 123.522 121.223 -0.005 0.000 2.127 79 L HA -0.192 4.207 4.340 0.099 0.000 0.211 79 L C 2.384 179.257 176.870 0.005 0.000 1.089 79 L CA 2.623 57.462 54.840 -0.003 0.000 0.757 79 L CB -0.848 41.209 42.059 -0.004 0.000 0.899 79 L HN 0.365 nan 8.230 nan 0.000 0.434 80 E N -0.575 119.629 120.200 0.006 0.000 2.077 80 E HA -0.237 4.172 4.350 0.099 0.000 0.193 80 E C 2.301 178.913 176.600 0.020 0.000 0.989 80 E CA 1.868 58.276 56.400 0.013 0.000 0.800 80 E CB -0.835 28.871 29.700 0.010 0.000 0.746 80 E HN 0.525 nan 8.360 nan 0.000 0.452 81 K N -0.453 119.955 120.400 0.013 0.000 2.116 81 K HA 0.051 4.431 4.320 0.099 0.000 0.203 81 K C 2.521 179.144 176.600 0.037 0.000 1.052 81 K CA 0.951 57.247 56.287 0.015 0.000 0.952 81 K CB -0.415 32.079 32.500 -0.010 0.000 0.729 81 K HN 0.447 nan 8.250 nan 0.000 0.446 82 V N 1.496 121.427 119.914 0.028 0.000 2.358 82 V HA -0.226 3.953 4.120 0.099 0.000 0.246 82 V C 2.484 178.613 176.094 0.058 0.000 1.047 82 V CA 2.144 64.473 62.300 0.048 0.000 1.035 82 V CB -0.572 31.257 31.823 0.010 0.000 0.658 82 V HN 0.437 nan 8.190 nan 0.000 0.452 83 K N 1.111 121.531 120.400 0.033 0.000 2.020 83 K HA -0.238 4.141 4.320 0.099 0.000 0.212 83 K C 2.171 178.807 176.600 0.060 0.000 1.050 83 K CA 2.027 58.333 56.287 0.033 0.000 0.929 83 K CB -0.607 31.910 32.500 0.027 0.000 0.714 83 K HN 0.372 nan 8.250 nan 0.000 0.443 84 A N -0.036 122.828 122.820 0.074 0.000 1.917 84 A HA -0.221 4.158 4.320 0.099 0.000 0.219 84 A C 2.196 179.865 177.584 0.141 0.000 1.182 84 A CA 1.777 53.869 52.037 0.093 0.000 0.633 84 A CB -1.048 18.002 19.000 0.084 0.000 0.819 84 A HN 0.624 nan 8.150 nan 0.000 0.448 85 Y N 0.029 120.335 120.300 0.010 0.000 2.220 85 Y HA -0.103 4.507 4.550 0.100 0.000 0.291 85 Y C 2.551 178.466 175.900 0.024 0.000 1.129 85 Y CA 1.691 59.799 58.100 0.014 0.000 1.161 85 Y CB -0.306 38.153 38.460 -0.001 0.000 0.997 85 Y HN 0.264 nan 8.280 nan 0.000 0.522 86 R N 0.947 121.459 120.500 0.020 0.000 2.081 86 R HA -0.180 4.220 4.340 0.099 0.000 0.235 86 R C 1.864 178.191 176.300 0.045 0.000 1.131 86 R CA 2.070 58.133 56.100 -0.062 0.000 0.960 86 R CB -0.300 29.934 30.300 -0.110 0.000 0.856 86 R HN 0.513 nan 8.270 nan 0.000 0.436 87 E N 0.241 120.480 120.200 0.065 0.000 2.106 87 E HA -0.189 4.220 4.350 0.099 0.000 0.192 87 E C 2.035 178.667 176.600 0.054 0.000 0.984 87 E CA 1.038 57.491 56.400 0.087 0.000 0.806 87 E CB -0.055 29.691 29.700 0.077 0.000 0.750 87 E HN 0.293 nan 8.360 nan 0.000 0.458 88 K N 1.215 121.624 120.400 0.015 0.000 2.009 88 K HA -0.200 4.179 4.320 0.099 0.000 0.210 88 K C 2.087 178.657 176.600 -0.049 0.000 1.049 88 K CA 1.413 57.692 56.287 -0.013 0.000 0.929 88 K CB -0.159 32.333 32.500 -0.013 0.000 0.714 88 K HN 0.041 nan 8.250 nan 0.000 0.440 89 I N 1.296 121.792 120.570 -0.123 0.000 2.163 89 I HA -0.287 3.942 4.170 0.099 0.000 0.243 89 I C 2.375 178.533 176.117 0.068 0.000 1.085 89 I CA 1.527 62.794 61.300 -0.055 0.000 1.347 89 I CB -0.340 37.608 38.000 -0.087 0.000 1.044 89 I HN 0.305 nan 8.210 nan 0.000 0.408 90 E N 0.796 121.088 120.200 0.154 0.000 2.070 90 E HA -0.323 4.086 4.350 0.099 0.000 0.197 90 E C 2.211 178.829 176.600 0.031 0.000 1.004 90 E CA 1.595 58.053 56.400 0.097 0.000 0.805 90 E CB -0.163 29.627 29.700 0.149 0.000 0.744 90 E HN 0.376 nan 8.360 nan 0.000 0.451 91 K N 0.866 121.289 120.400 0.038 0.000 2.097 91 K HA -0.204 4.176 4.320 0.099 0.000 0.206 91 K C 1.964 178.576 176.600 0.020 0.000 1.049 91 K CA 1.374 57.676 56.287 0.026 0.000 0.933 91 K CB 0.074 32.592 32.500 0.029 0.000 0.717 91 K HN 0.107 nan 8.250 nan 0.000 0.442 92 E N 0.687 120.898 120.200 0.019 0.000 2.058 92 E HA -0.232 4.178 4.350 0.099 0.000 0.194 92 E C 2.118 178.734 176.600 0.027 0.000 0.997 92 E CA 1.320 57.733 56.400 0.022 0.000 0.801 92 E CB -0.147 29.562 29.700 0.014 0.000 0.746 92 E HN 0.299 nan 8.360 nan 0.000 0.450 93 L N 1.318 122.550 121.223 0.016 0.000 2.012 93 L HA -0.231 4.168 4.340 0.099 0.000 0.210 93 L C 2.154 179.033 176.870 0.016 0.000 1.073 93 L CA 1.582 56.427 54.840 0.008 0.000 0.748 93 L CB -0.087 41.942 42.059 -0.051 0.000 0.891 93 L HN 0.109 nan 8.230 nan 0.000 0.431 94 E N -1.113 119.085 120.200 -0.002 0.000 2.153 94 E HA -0.194 4.215 4.350 0.099 0.000 0.194 94 E C 1.950 178.552 176.600 0.004 0.000 0.988 94 E CA 1.651 58.050 56.400 -0.002 0.000 0.811 94 E CB -0.070 29.626 29.700 -0.007 0.000 0.746 94 E HN 0.537 nan 8.360 nan 0.000 0.466 95 T N 0.624 115.187 114.554 0.015 0.000 2.812 95 T HA -0.088 4.321 4.350 0.099 0.000 0.264 95 T C 2.097 176.811 174.700 0.024 0.000 1.042 95 T CA 0.742 62.851 62.100 0.015 0.000 1.140 95 T CB -0.052 68.831 68.868 0.024 0.000 0.870 95 T HN -0.026 nan 8.240 nan 0.000 0.445 96 V N 1.010 120.959 119.914 0.058 0.000 2.295 96 V HA -0.206 3.974 4.120 0.099 0.000 0.246 96 V C 2.817 178.926 176.094 0.026 0.000 1.049 96 V CA 1.447 63.810 62.300 0.105 0.000 1.024 96 V CB -0.779 31.150 31.823 0.177 0.000 0.648 96 V HN 0.593 nan 8.190 nan 0.000 0.447 97 C N 0.468 119.804 119.300 0.059 0.000 2.429 97 C HA -0.128 4.392 4.460 0.099 0.000 0.277 97 C C 2.635 177.528 174.990 -0.161 0.000 1.262 97 C CA 0.981 60.019 59.018 0.033 0.000 1.733 97 C CB -1.433 26.364 27.740 0.096 0.000 2.010 97 C HN 0.630 nan 8.230 nan 0.000 0.483 98 N N 1.038 119.664 118.700 -0.125 0.000 2.331 98 N HA -0.084 4.715 4.740 0.099 0.000 0.180 98 N C 1.114 176.526 175.510 -0.163 0.000 1.019 98 N CA 1.102 54.060 53.050 -0.153 0.000 0.881 98 N CB -0.452 37.983 38.487 -0.087 0.000 0.972 98 N HN 0.540 nan 8.380 nan 0.000 0.435 99 D N 0.660 120.974 120.400 -0.143 0.000 2.097 99 D HA -0.073 4.626 4.640 0.099 0.000 0.195 99 D C 2.127 178.239 176.300 -0.313 0.000 0.989 99 D CA 0.569 54.480 54.000 -0.148 0.000 0.827 99 D CB -0.304 40.469 40.800 -0.046 0.000 0.966 99 D HN -0.050 nan 8.370 nan 0.000 0.456 100 V N 0.903 120.493 119.914 -0.540 0.000 2.287 100 V HA -0.219 3.960 4.120 0.099 0.000 0.248 100 V C 2.606 178.389 176.094 -0.519 0.000 1.053 100 V CA 1.235 63.059 62.300 -0.794 0.000 1.027 100 V CB -0.481 30.561 31.823 -1.301 0.000 0.646 100 V HN 0.218 nan 8.190 nan 0.000 0.447 101 L N 0.008 120.967 121.223 -0.440 0.000 2.131 101 L HA -0.164 4.236 4.340 0.099 0.000 0.210 101 L C 2.668 179.396 176.870 -0.236 0.000 1.092 101 L CA 1.749 56.376 54.840 -0.354 0.000 0.759 101 L CB -0.571 41.216 42.059 -0.453 0.000 0.903 101 L HN 0.442 nan 8.230 nan 0.000 0.435 102 S N 0.066 115.648 115.700 -0.197 0.000 2.371 102 S HA -0.092 4.438 4.470 0.099 0.000 0.224 102 S C 2.019 176.569 174.600 -0.082 0.000 1.029 102 S CA 0.681 58.803 58.200 -0.129 0.000 0.978 102 S CB -0.123 63.024 63.200 -0.089 0.000 0.833 102 S HN 0.310 nan 8.310 nan 0.000 0.466 103 L N 1.030 122.215 121.223 -0.065 0.000 1.990 103 L HA -0.162 4.237 4.340 0.099 0.000 0.213 103 L C 2.592 179.446 176.870 -0.027 0.000 1.072 103 L CA 1.581 56.453 54.840 0.053 0.000 0.755 103 L CB -0.829 41.173 42.059 -0.094 0.000 0.889 103 L HN 0.356 nan 8.230 nan 0.000 0.432 104 L N -0.547 120.578 121.223 -0.164 0.000 2.012 104 L HA -0.282 4.118 4.340 0.099 0.000 0.210 104 L C 2.479 179.254 176.870 -0.158 0.000 1.073 104 L CA 1.681 56.403 54.840 -0.195 0.000 0.748 104 L CB -0.652 41.300 42.059 -0.178 0.000 0.891 104 L HN 0.400 nan 8.230 nan 0.000 0.431 105 D N -0.101 120.214 120.400 -0.143 0.000 2.149 105 D HA -0.195 4.505 4.640 0.099 0.000 0.201 105 D C 2.134 178.320 176.300 -0.189 0.000 0.972 105 D CA 1.066 54.986 54.000 -0.135 0.000 0.835 105 D CB 0.347 41.080 40.800 -0.113 0.000 0.966 105 D HN 0.236 nan 8.370 nan 0.000 0.476 106 K N -1.441 118.798 120.400 -0.268 0.000 2.284 106 K HA -0.004 4.376 4.320 0.099 0.000 0.198 106 K C 1.268 177.436 176.600 -0.720 0.000 1.048 106 K CA 0.455 56.427 56.287 -0.525 0.000 0.987 106 K CB 0.318 32.405 32.500 -0.688 0.000 0.800 106 K HN 0.066 nan 8.250 nan 0.000 0.486 107 F N -0.552 119.318 119.950 -0.134 0.000 2.423 107 F HA 0.155 4.741 4.527 0.097 0.000 0.269 107 F C 1.732 177.418 175.800 -0.190 0.000 0.880 107 F CA -0.448 57.469 58.000 -0.138 0.000 1.134 107 F CB -0.150 38.770 39.000 -0.133 0.000 1.143 107 F HN -0.220 nan 8.300 nan 0.000 0.802 108 L N 0.507 121.670 121.223 -0.100 0.000 2.005 108 L HA -0.150 4.249 4.340 0.099 0.000 0.207 108 L C 2.238 178.913 176.870 -0.326 0.000 1.072 108 L CA 1.571 56.140 54.840 -0.451 0.000 0.744 108 L CB -0.603 40.819 42.059 -1.063 0.000 0.895 108 L HN 0.166 nan 8.230 nan 0.000 0.433 109 I N -0.387 120.052 120.570 -0.218 0.000 2.252 109 I HA -0.276 3.953 4.170 0.099 0.000 0.245 109 I C 2.690 178.784 176.117 -0.038 0.000 1.102 109 I CA 1.114 62.390 61.300 -0.040 0.000 1.385 109 I CB -0.348 37.636 38.000 -0.027 0.000 1.064 109 I HN 0.249 nan 8.210 nan 0.000 0.414 110 K N 1.205 121.560 120.400 -0.075 0.000 2.059 110 K HA -0.234 4.145 4.320 0.099 0.000 0.212 110 K C 1.524 178.098 176.600 -0.045 0.000 1.050 110 K CA 1.990 58.233 56.287 -0.073 0.000 0.927 110 K CB -0.070 32.360 32.500 -0.116 0.000 0.714 110 K HN 0.264 nan 8.250 nan 0.000 0.447 111 N N 0.092 118.777 118.700 -0.023 0.000 2.461 111 N HA -0.001 4.798 4.740 0.099 0.000 0.188 111 N C -0.321 175.196 175.510 0.013 0.000 1.134 111 N CA 0.204 53.255 53.050 0.002 0.000 0.878 111 N CB -0.356 38.149 38.487 0.030 0.000 0.972 111 N HN 0.136 nan 8.380 nan 0.000 0.456 112 C N 2.431 121.741 119.300 0.016 0.000 2.648 112 C HA 0.134 4.653 4.460 0.099 0.000 0.415 112 C C 0.910 175.865 174.990 -0.059 0.000 1.366 112 C CA -1.037 57.990 59.018 0.015 0.000 1.756 112 C CB -1.110 26.657 27.740 0.046 0.000 2.549 112 C HN 0.334 nan 8.230 nan 0.000 0.597 113 N N 2.237 120.894 118.700 -0.072 0.000 2.344 113 N HA -0.002 4.797 4.740 0.099 0.000 0.236 113 N C 0.848 176.139 175.510 -0.365 0.000 1.279 113 N CA 0.156 53.119 53.050 -0.145 0.000 0.882 113 N CB 0.361 38.834 38.487 -0.024 0.000 1.110 113 N HN 0.552 nan 8.380 nan 0.000 0.436 114 D N 0.217 120.232 120.400 -0.642 0.000 2.403 114 D HA -0.098 4.601 4.640 0.099 0.000 0.227 114 D C 0.517 176.036 176.300 -1.302 0.000 0.995 114 D CA 0.996 54.436 54.000 -0.933 0.000 0.928 114 D CB -0.114 40.076 40.800 -1.016 0.000 0.887 114 D HN 0.505 nan 8.370 nan 0.000 0.529 115 F N -0.704 118.934 119.950 -0.519 0.000 2.817 115 F HA 0.213 4.803 4.527 0.105 0.000 0.333 115 F C 0.938 176.275 175.800 -0.772 0.000 1.085 115 F CA -0.457 57.067 58.000 -0.794 0.000 1.170 115 F CB 0.312 39.160 39.000 -0.254 0.000 1.066 115 F HN -0.303 nan 8.300 nan 0.000 0.564 116 Q N 0.816 120.387 119.800 -0.382 0.000 3.181 116 Q HA 0.103 4.502 4.340 0.099 0.000 0.293 116 Q C 0.160 176.071 176.000 -0.148 0.000 1.406 116 Q CA -0.202 55.500 55.803 -0.169 0.000 1.026 116 Q CB -0.131 28.574 28.738 -0.054 0.000 1.630 116 Q HN 0.474 nan 8.270 nan 0.000 0.553 117 Y N 0.073 120.399 120.300 0.042 0.000 2.242 117 Y HA -0.228 4.375 4.550 0.088 0.000 0.291 117 Y C 2.178 178.072 175.900 -0.009 0.000 1.137 117 Y CA 1.097 59.206 58.100 0.016 0.000 1.181 117 Y CB 0.094 38.565 38.460 0.020 0.000 0.989 117 Y HN 0.462 nan 8.280 nan 0.000 0.527 118 E N 0.012 120.288 120.200 0.127 0.000 2.031 118 E HA -0.196 4.213 4.350 0.099 0.000 0.193 118 E C 2.334 178.924 176.600 -0.016 0.000 0.994 118 E CA 1.572 57.990 56.400 0.029 0.000 0.800 118 E CB -0.116 29.602 29.700 0.030 0.000 0.752 118 E HN 0.318 nan 8.360 nan 0.000 0.447 119 S N 0.430 116.088 115.700 -0.069 0.000 2.368 119 S HA -0.241 4.289 4.470 0.099 0.000 0.226 119 S C 1.844 176.365 174.600 -0.131 0.000 1.044 119 S CA 1.587 59.657 58.200 -0.215 0.000 1.062 119 S CB -0.241 62.924 63.200 -0.059 0.000 0.931 119 S HN 0.205 nan 8.310 nan 0.000 0.440 120 K N 0.510 120.937 120.400 0.044 0.000 2.026 120 K HA -0.072 4.308 4.320 0.099 0.000 0.208 120 K C 2.015 178.677 176.600 0.104 0.000 1.048 120 K CA 1.313 57.671 56.287 0.118 0.000 0.929 120 K CB -0.294 32.256 32.500 0.083 0.000 0.713 120 K HN 0.153 nan 8.250 nan 0.000 0.439 121 V N 0.917 120.880 119.914 0.082 0.000 2.332 121 V HA -0.259 3.921 4.120 0.099 0.000 0.248 121 V C 1.987 178.116 176.094 0.058 0.000 1.055 121 V CA 1.892 64.236 62.300 0.073 0.000 1.038 121 V CB -0.551 31.310 31.823 0.063 0.000 0.651 121 V HN 0.300 nan 8.190 nan 0.000 0.450 122 F N -0.091 119.788 119.950 -0.117 0.000 2.102 122 F HA -0.200 4.388 4.527 0.102 0.000 0.298 122 F C 2.264 178.026 175.800 -0.064 0.000 1.105 122 F CA 1.751 59.660 58.000 -0.153 0.000 1.239 122 F CB -0.304 38.492 39.000 -0.340 0.000 0.991 122 F HN 0.158 nan 8.300 nan 0.000 0.474 123 Y N 0.122 120.558 120.300 0.228 0.000 2.263 123 Y HA -0.072 4.533 4.550 0.091 0.000 0.292 123 Y C 2.277 178.166 175.900 -0.018 0.000 1.130 123 Y CA 0.968 59.137 58.100 0.115 0.000 1.179 123 Y CB -1.095 37.434 38.460 0.114 0.000 0.998 123 Y HN 0.047 nan 8.280 nan 0.000 0.532 124 L N -0.073 121.219 121.223 0.116 0.000 2.217 124 L HA -0.160 4.239 4.340 0.099 0.000 0.211 124 L C 2.489 179.288 176.870 -0.117 0.000 1.107 124 L CA 1.185 56.019 54.840 -0.011 0.000 0.783 124 L CB -0.400 41.652 42.059 -0.011 0.000 0.919 124 L HN 0.121 nan 8.230 nan 0.000 0.442 125 K N 0.548 120.896 120.400 -0.087 0.000 2.026 125 K HA -0.233 4.147 4.320 0.099 0.000 0.208 125 K C 2.235 178.729 176.600 -0.177 0.000 1.048 125 K CA 1.569 57.792 56.287 -0.108 0.000 0.929 125 K CB -0.082 32.356 32.500 -0.104 0.000 0.713 125 K HN 0.145 nan 8.250 nan 0.000 0.439 126 M N 1.102 120.620 119.600 -0.136 0.000 2.108 126 M HA -0.222 4.317 4.480 0.099 0.000 0.261 126 M C 2.244 178.520 176.300 -0.041 0.000 1.066 126 M CA 1.756 57.034 55.300 -0.037 0.000 1.107 126 M CB -0.103 32.530 32.600 0.054 0.000 1.356 126 M HN 0.084 nan 8.290 nan 0.000 0.406 127 K N -0.482 119.851 120.400 -0.112 0.000 2.063 127 K HA -0.166 4.213 4.320 0.099 0.000 0.208 127 K C 1.823 178.268 176.600 -0.258 0.000 1.048 127 K CA 1.730 57.930 56.287 -0.145 0.000 0.928 127 K CB -0.526 31.924 32.500 -0.084 0.000 0.713 127 K HN 0.509 nan 8.250 nan 0.000 0.442 128 G N 0.996 109.434 108.800 -0.603 0.000 2.440 128 G HA2 -0.266 3.753 3.960 0.099 0.000 0.218 128 G HA3 -0.266 3.753 3.960 0.099 0.000 0.218 128 G C 1.032 175.375 174.900 -0.929 0.000 1.154 128 G CA 1.181 45.505 45.100 -1.294 0.000 0.767 128 G HN 0.348 nan 8.290 nan 0.000 0.552 129 D N -0.133 119.898 120.400 -0.616 0.000 2.097 129 D HA -0.084 4.615 4.640 0.099 0.000 0.195 129 D C 2.101 177.680 176.300 -1.200 0.000 0.989 129 D CA 0.940 54.511 54.000 -0.715 0.000 0.827 129 D CB -0.282 40.178 40.800 -0.566 0.000 0.966 129 D HN 0.454 nan 8.370 nan 0.000 0.456 130 Y N -0.751 119.157 120.300 -0.654 0.000 2.365 130 Y HA -0.074 4.532 4.550 0.093 0.000 0.293 130 Y C 2.080 177.757 175.900 -0.372 0.000 1.119 130 Y CA 0.410 58.215 58.100 -0.492 0.000 1.203 130 Y CB -0.373 37.897 38.460 -0.316 0.000 1.026 130 Y HN -0.018 nan 8.280 nan 0.000 0.549 131 Y N 0.134 120.314 120.300 -0.201 0.000 2.274 131 Y HA -0.230 4.378 4.550 0.096 0.000 0.290 131 Y C 2.624 178.439 175.900 -0.142 0.000 1.145 131 Y CA 1.468 59.468 58.100 -0.167 0.000 1.203 131 Y CB -0.430 37.904 38.460 -0.210 0.000 0.984 131 Y HN 0.026 nan 8.280 nan 0.000 0.533 132 R N -0.905 119.546 120.500 -0.083 0.000 2.092 132 R HA -0.182 4.217 4.340 0.099 0.000 0.231 132 R C 1.670 177.995 176.300 0.043 0.000 1.119 132 R CA 1.547 57.659 56.100 0.020 0.000 0.970 132 R CB -0.445 29.889 30.300 0.057 0.000 0.864 132 R HN 0.243 nan 8.270 nan 0.000 0.440 133 Y N 0.776 121.037 120.300 -0.064 0.000 2.242 133 Y HA -0.091 4.525 4.550 0.110 0.000 0.291 133 Y C 2.077 177.904 175.900 -0.121 0.000 1.137 133 Y CA 0.486 58.512 58.100 -0.124 0.000 1.181 133 Y CB -0.654 37.690 38.460 -0.194 0.000 0.989 133 Y HN 0.032 nan 8.280 nan 0.000 0.527 134 L N -0.581 120.682 121.223 0.068 0.000 2.046 134 L HA -0.220 4.179 4.340 0.099 0.000 0.208 134 L C 2.599 179.466 176.870 -0.004 0.000 1.077 134 L CA 1.233 56.084 54.840 0.018 0.000 0.747 134 L CB -0.761 41.335 42.059 0.061 0.000 0.896 134 L HN 0.224 nan 8.230 nan 0.000 0.432 135 A N -0.346 122.500 122.820 0.043 0.000 2.015 135 A HA -0.197 4.182 4.320 0.099 0.000 0.219 135 A C 2.075 179.644 177.584 -0.025 0.000 1.163 135 A CA 1.333 53.392 52.037 0.037 0.000 0.646 135 A CB -0.365 18.696 19.000 0.102 0.000 0.806 135 A HN 0.453 nan 8.150 nan 0.000 0.448 136 E N -0.507 119.656 120.200 -0.063 0.000 2.204 136 E HA -0.112 4.297 4.350 0.099 0.000 0.195 136 E C 1.642 178.023 176.600 -0.365 0.000 0.990 136 E CA 1.481 57.789 56.400 -0.154 0.000 0.821 136 E CB -0.095 29.509 29.700 -0.160 0.000 0.750 136 E HN 0.683 nan 8.360 nan 0.000 0.477 137 V N -3.332 116.334 119.914 -0.413 0.000 3.556 137 V HA 0.450 4.629 4.120 0.099 0.000 0.287 137 V C 0.649 176.669 176.094 -0.123 0.000 1.422 137 V CA -0.099 61.908 62.300 -0.488 0.000 1.038 137 V CB 0.274 31.601 31.823 -0.827 0.000 0.850 137 V HN 0.050 nan 8.190 nan 0.000 0.437 138 A N 1.515 124.293 122.820 -0.069 0.000 2.332 138 A HA 0.779 5.158 4.320 0.099 0.000 0.258 138 A C 0.454 178.053 177.584 0.025 0.000 1.087 138 A CA 0.491 52.525 52.037 -0.005 0.000 0.802 138 A CB 0.355 19.360 19.000 0.008 0.000 1.042 138 A HN 0.927 nan 8.150 nan 0.000 0.489 139 S N -0.510 115.210 115.700 0.034 0.000 2.570 139 S HA 0.795 5.324 4.470 0.099 0.000 0.286 139 S C 0.630 175.247 174.600 0.028 0.000 1.099 139 S CA -0.208 58.014 58.200 0.038 0.000 0.913 139 S CB 1.177 64.407 63.200 0.050 0.000 1.085 139 S HN 2.527 nan 8.310 nan 0.000 0.480 140 G N 1.608 110.423 108.800 0.024 0.000 2.622 140 G HA2 -0.324 3.696 3.960 0.099 0.000 0.307 140 G HA3 -0.324 3.696 3.960 0.099 0.000 0.307 140 G C 0.935 175.844 174.900 0.014 0.000 1.226 140 G CA 1.459 46.570 45.100 0.018 0.000 0.997 140 G HN 1.428 nan 8.290 nan 0.000 0.551 141 E N -0.503 119.705 120.200 0.013 0.000 2.152 141 E HA -0.011 4.398 4.350 0.099 0.000 0.192 141 E C 2.563 179.168 176.600 0.010 0.000 0.983 141 E CA 2.484 58.889 56.400 0.009 0.000 0.818 141 E CB -0.525 29.179 29.700 0.007 0.000 0.758 141 E HN 1.178 nan 8.360 nan 0.000 0.467 142 K N 0.365 120.774 120.400 0.015 0.000 2.147 142 K HA -0.109 4.271 4.320 0.099 0.000 0.205 142 K C 2.326 178.939 176.600 0.022 0.000 1.049 142 K CA 1.723 58.021 56.287 0.019 0.000 0.936 142 K CB -0.377 32.138 32.500 0.024 0.000 0.722 142 K HN 0.564 nan 8.250 nan 0.000 0.446 143 K N 0.033 120.446 120.400 0.020 0.000 2.057 143 K HA -0.113 4.266 4.320 0.099 0.000 0.206 143 K C 2.001 178.613 176.600 0.019 0.000 1.050 143 K CA 1.776 58.076 56.287 0.022 0.000 0.935 143 K CB -0.244 32.268 32.500 0.019 0.000 0.715 143 K HN 0.253 nan 8.250 nan 0.000 0.439 144 N N 0.542 119.249 118.700 0.012 0.000 2.104 144 N HA -0.134 4.666 4.740 0.099 0.000 0.190 144 N C 1.835 177.341 175.510 -0.007 0.000 1.024 144 N CA 1.530 54.585 53.050 0.009 0.000 0.853 144 N CB -0.436 38.054 38.487 0.005 0.000 1.008 144 N HN 0.114 nan 8.380 nan 0.000 0.424 145 S N 0.490 116.178 115.700 -0.019 0.000 2.348 145 S HA -0.095 4.434 4.470 0.099 0.000 0.221 145 S C 2.266 176.800 174.600 -0.110 0.000 1.033 145 S CA 1.431 59.597 58.200 -0.056 0.000 1.010 145 S CB -0.422 62.755 63.200 -0.039 0.000 0.891 145 S HN 0.392 nan 8.310 nan 0.000 0.442 146 V N 0.076 119.957 119.914 -0.054 0.000 2.548 146 V HA -0.018 4.161 4.120 0.099 0.000 0.249 146 V C 1.983 178.047 176.094 -0.049 0.000 1.055 146 V CA 1.192 63.457 62.300 -0.058 0.000 1.065 146 V CB -1.031 30.883 31.823 0.152 0.000 0.681 146 V HN 0.313 nan 8.190 nan 0.000 0.462 147 V N 1.054 120.988 119.914 0.034 0.000 2.343 147 V HA -0.242 3.937 4.120 0.099 0.000 0.247 147 V C 2.767 178.922 176.094 0.102 0.000 1.051 147 V CA 2.609 64.998 62.300 0.149 0.000 1.036 147 V CB -0.795 31.107 31.823 0.132 0.000 0.654 147 V HN 0.612 nan 8.190 nan 0.000 0.451 148 E N 0.227 120.422 120.200 -0.008 0.000 2.072 148 E HA -0.132 4.277 4.350 0.099 0.000 0.191 148 E C 2.330 178.815 176.600 -0.192 0.000 0.985 148 E CA 1.214 57.584 56.400 -0.050 0.000 0.801 148 E CB -0.392 29.277 29.700 -0.053 0.000 0.750 148 E HN 0.589 nan 8.360 nan 0.000 0.452 149 A N 0.846 123.450 122.820 -0.361 0.000 1.883 149 A HA -0.246 4.133 4.320 0.099 0.000 0.217 149 A C 2.291 179.532 177.584 -0.572 0.000 1.186 149 A CA 1.902 53.546 52.037 -0.655 0.000 0.624 149 A CB -0.803 17.331 19.000 -1.444 0.000 0.822 149 A HN 0.225 nan 8.150 nan 0.000 0.444 150 S N -0.898 114.532 115.700 -0.450 0.000 2.370 150 S HA -0.227 4.303 4.470 0.099 0.000 0.226 150 S C 2.059 176.241 174.600 -0.698 0.000 1.033 150 S CA 1.817 59.718 58.200 -0.497 0.000 1.011 150 S CB -0.311 62.705 63.200 -0.306 0.000 0.852 150 S HN 0.687 nan 8.310 nan 0.000 0.457 151 E N 0.116 119.996 120.200 -0.533 0.000 2.072 151 E HA -0.048 4.361 4.350 0.099 0.000 0.191 151 E C 2.135 178.587 176.600 -0.247 0.000 0.985 151 E CA 0.896 57.039 56.400 -0.429 0.000 0.801 151 E CB -0.361 29.334 29.700 -0.008 0.000 0.750 151 E HN 0.579 nan 8.360 nan 0.000 0.452 152 A N 1.092 123.790 122.820 -0.204 0.000 1.902 152 A HA -0.122 4.257 4.320 0.099 0.000 0.217 152 A C 2.347 179.818 177.584 -0.187 0.000 1.181 152 A CA 1.822 53.773 52.037 -0.142 0.000 0.623 152 A CB -0.702 18.217 19.000 -0.134 0.000 0.818 152 A HN 0.407 nan 8.150 nan 0.000 0.443 153 A N -1.532 121.111 122.820 -0.294 0.000 1.897 153 A HA 0.018 4.398 4.320 0.099 0.000 0.215 153 A C 2.069 179.440 177.584 -0.356 0.000 1.181 153 A CA 1.405 53.265 52.037 -0.294 0.000 0.620 153 A CB -0.760 18.044 19.000 -0.326 0.000 0.821 153 A HN 0.509 nan 8.150 nan 0.000 0.443 154 Y N 0.244 120.192 120.300 -0.586 0.000 2.165 154 Y HA -0.193 4.386 4.550 0.047 0.000 0.286 154 Y C 2.405 177.805 175.900 -0.834 0.000 1.155 154 Y CA 1.606 59.108 58.100 -0.996 0.000 1.164 154 Y CB -0.444 36.872 38.460 -1.907 0.000 0.978 154 Y HN 0.351 nan 8.280 nan 0.000 0.513 155 K N 0.341 120.546 120.400 -0.325 0.000 2.026 155 K HA -0.235 4.144 4.320 0.099 0.000 0.208 155 K C 2.187 178.860 176.600 0.121 0.000 1.048 155 K CA 1.727 58.084 56.287 0.117 0.000 0.929 155 K CB -0.190 32.427 32.500 0.195 0.000 0.713 155 K HN 0.350 nan 8.250 nan 0.000 0.439 156 E N -0.183 120.032 120.200 0.024 0.000 2.077 156 E HA -0.207 4.202 4.350 0.099 0.000 0.193 156 E C 1.795 178.435 176.600 0.067 0.000 0.989 156 E CA 1.079 57.502 56.400 0.040 0.000 0.800 156 E CB -0.130 29.571 29.700 0.001 0.000 0.746 156 E HN 0.429 nan 8.360 nan 0.000 0.452 157 A N 0.556 123.401 122.820 0.041 0.000 1.908 157 A HA -0.196 4.184 4.320 0.099 0.000 0.218 157 A C 1.979 179.681 177.584 0.197 0.000 1.181 157 A CA 1.306 53.392 52.037 0.082 0.000 0.627 157 A CB -0.782 18.238 19.000 0.033 0.000 0.818 157 A HN 0.460 nan 8.150 nan 0.000 0.445 158 F N 0.690 120.663 119.950 0.037 0.000 2.259 158 F HA 0.007 4.540 4.527 0.011 0.000 0.298 158 F C 2.155 178.013 175.800 0.097 0.000 1.088 158 F CA 1.318 59.387 58.000 0.114 0.000 1.358 158 F CB -0.412 38.752 39.000 0.273 0.000 1.040 158 F HN 0.384 nan 8.300 nan 0.000 0.505 159 E N 0.125 120.405 120.200 0.134 0.000 2.072 159 E HA -0.197 4.213 4.350 0.099 0.000 0.191 159 E C 2.368 178.958 176.600 -0.016 0.000 0.985 159 E CA 1.596 58.003 56.400 0.011 0.000 0.801 159 E CB -0.230 29.501 29.700 0.052 0.000 0.750 159 E HN 0.385 nan 8.360 nan 0.000 0.452 160 I N 1.300 121.889 120.570 0.033 0.000 2.208 160 I HA -0.288 3.942 4.170 0.099 0.000 0.245 160 I C 2.709 178.815 176.117 -0.019 0.000 1.097 160 I CA 1.326 62.641 61.300 0.026 0.000 1.363 160 I CB -0.398 37.661 38.000 0.098 0.000 1.051 160 I HN 0.137 nan 8.210 nan 0.000 0.413 161 S N 0.840 116.545 115.700 0.009 0.000 2.402 161 S HA -0.162 4.367 4.470 0.099 0.000 0.229 161 S C 1.950 176.498 174.600 -0.086 0.000 1.021 161 S CA 0.849 59.042 58.200 -0.012 0.000 0.974 161 S CB -0.302 62.954 63.200 0.094 0.000 0.800 161 S HN 0.404 nan 8.310 nan 0.000 0.484 162 K N 0.915 121.216 120.400 -0.164 0.000 2.155 162 K HA 0.035 4.414 4.320 0.099 0.000 0.203 162 K C 2.220 178.742 176.600 -0.130 0.000 1.052 162 K CA 1.330 57.504 56.287 -0.188 0.000 0.948 162 K CB -0.113 32.215 32.500 -0.287 0.000 0.728 162 K HN 0.572 nan 8.250 nan 0.000 0.448 163 E N 0.310 120.436 120.200 -0.125 0.000 2.152 163 E HA -0.119 4.290 4.350 0.099 0.000 0.192 163 E C 1.526 178.015 176.600 -0.184 0.000 0.983 163 E CA 0.799 57.116 56.400 -0.138 0.000 0.818 163 E CB 0.299 29.915 29.700 -0.140 0.000 0.758 163 E HN 0.197 nan 8.360 nan 0.000 0.467 164 Q N -1.240 118.442 119.800 -0.196 0.000 2.157 164 Q HA 0.281 4.680 4.340 0.099 0.000 0.235 164 Q C 0.098 176.028 176.000 -0.116 0.000 0.803 164 Q CA 0.206 55.861 55.803 -0.246 0.000 0.967 164 Q CB 1.341 29.797 28.738 -0.470 0.000 1.150 164 Q HN 0.211 nan 8.270 nan 0.000 0.482 165 M N 0.842 120.397 119.600 -0.075 0.000 2.530 165 M HA 0.336 4.875 4.480 0.099 0.000 0.307 165 M C -0.514 175.803 176.300 0.028 0.000 1.161 165 M CA -0.506 54.782 55.300 -0.019 0.000 0.903 165 M CB 2.607 35.155 32.600 -0.087 0.000 1.711 165 M HN -0.167 nan 8.290 nan 0.000 0.451 166 Q N 2.161 122.018 119.800 0.095 0.000 2.392 166 Q HA 0.102 4.502 4.340 0.099 0.000 0.262 166 Q C -1.594 174.464 176.000 0.096 0.000 1.003 166 Q CA -1.282 54.568 55.803 0.079 0.000 0.888 166 Q CB 0.531 29.317 28.738 0.081 0.000 1.260 166 Q HN 0.300 nan 8.270 nan 0.000 0.435 167 P HA -0.154 nan 4.420 nan 0.000 0.222 167 P C 0.781 178.127 177.300 0.076 0.000 1.147 167 P CA 1.283 64.420 63.100 0.062 0.000 0.790 167 P CB 0.085 31.800 31.700 0.025 0.000 0.780 168 T N -5.892 108.700 114.554 0.065 0.000 3.129 168 T HA -0.046 4.364 4.350 0.099 0.000 0.251 168 T C 0.899 175.651 174.700 0.087 0.000 1.117 168 T CA -0.071 62.059 62.100 0.051 0.000 1.034 168 T CB -0.982 67.897 68.868 0.018 0.000 0.968 168 T HN 0.116 nan 8.240 nan 0.000 0.526 169 H N 3.277 122.376 119.070 0.048 0.000 3.004 169 H HA 0.119 4.739 4.556 0.107 0.000 0.316 169 H C -1.752 173.619 175.328 0.072 0.000 1.014 169 H CA -1.780 54.305 56.048 0.061 0.000 1.454 169 H CB 1.481 31.283 29.762 0.066 0.000 1.472 169 H HN 0.034 nan 8.280 nan 0.000 0.571 170 P HA -0.159 nan 4.420 nan 0.000 0.216 170 P C 1.615 179.068 177.300 0.254 0.000 1.150 170 P CA 1.288 64.493 63.100 0.174 0.000 0.843 170 P CB 0.251 32.007 31.700 0.094 0.000 0.787 171 I N -1.029 119.795 120.570 0.424 0.000 2.286 171 I HA -0.180 4.050 4.170 0.099 0.000 0.245 171 I C 2.755 178.970 176.117 0.164 0.000 1.104 171 I CA 1.112 62.564 61.300 0.253 0.000 1.397 171 I CB -0.399 37.737 38.000 0.226 0.000 1.072 171 I HN -0.139 nan 8.210 nan 0.000 0.417 172 R N 1.523 122.127 120.500 0.174 0.000 2.081 172 R HA -0.145 4.255 4.340 0.099 0.000 0.235 172 R C 2.302 178.737 176.300 0.225 0.000 1.131 172 R CA 1.372 57.593 56.100 0.201 0.000 0.960 172 R CB -0.209 30.200 30.300 0.181 0.000 0.856 172 R HN 0.293 nan 8.270 nan 0.000 0.436 173 L N -0.211 121.125 121.223 0.189 0.000 2.046 173 L HA -0.072 4.328 4.340 0.099 0.000 0.208 173 L C 2.571 179.499 176.870 0.096 0.000 1.077 173 L CA 1.501 56.428 54.840 0.146 0.000 0.747 173 L CB -0.634 41.495 42.059 0.117 0.000 0.896 173 L HN 0.481 nan 8.230 nan 0.000 0.432 174 G N -0.293 108.559 108.800 0.085 0.000 2.421 174 G HA2 -0.226 3.793 3.960 0.099 0.000 0.217 174 G HA3 -0.226 3.793 3.960 0.099 0.000 0.217 174 G C 1.550 176.452 174.900 0.004 0.000 1.143 174 G CA 0.481 45.606 45.100 0.043 0.000 0.784 174 G HN 0.208 nan 8.290 nan 0.000 0.541 175 L N 1.605 122.833 121.223 0.009 0.000 1.994 175 L HA 0.112 4.511 4.340 0.099 0.000 0.208 175 L C 3.010 179.781 176.870 -0.164 0.000 1.071 175 L CA 2.368 57.178 54.840 -0.051 0.000 0.745 175 L CB -0.919 41.156 42.059 0.028 0.000 0.892 175 L HN 0.209 nan 8.230 nan 0.000 0.431 176 A N -0.455 122.281 122.820 -0.139 0.000 1.892 176 A HA -0.255 4.124 4.320 0.099 0.000 0.218 176 A C 2.310 179.835 177.584 -0.098 0.000 1.188 176 A CA 2.196 54.093 52.037 -0.233 0.000 0.631 176 A CB -1.203 17.803 19.000 0.010 0.000 0.822 176 A HN 0.556 nan 8.150 nan 0.000 0.447 177 L N 0.280 121.484 121.223 -0.030 0.000 1.989 177 L HA -0.221 4.178 4.340 0.099 0.000 0.211 177 L C 1.887 178.752 176.870 -0.008 0.000 1.071 177 L CA 2.612 57.448 54.840 -0.007 0.000 0.749 177 L CB -0.656 41.403 42.059 -0.000 0.000 0.890 177 L HN 0.372 nan 8.230 nan 0.000 0.431 178 N N -1.233 117.428 118.700 -0.066 0.000 2.270 178 N HA -0.166 4.633 4.740 0.099 0.000 0.181 178 N C 1.692 177.023 175.510 -0.299 0.000 1.016 178 N CA 0.967 53.957 53.050 -0.100 0.000 0.870 178 N CB -0.494 37.951 38.487 -0.070 0.000 0.979 178 N HN 0.313 nan 8.380 nan 0.000 0.431 179 F N 2.142 121.649 119.950 -0.739 0.000 2.134 179 F HA -0.137 4.460 4.527 0.117 0.000 0.299 179 F C 2.447 178.071 175.800 -0.293 0.000 1.097 179 F CA 1.167 58.640 58.000 -0.879 0.000 1.264 179 F CB -0.931 37.565 39.000 -0.841 0.000 1.001 179 F HN 0.073 nan 8.300 nan 0.000 0.479 180 S N -0.433 115.298 115.700 0.051 0.000 2.368 180 S HA -0.136 4.394 4.470 0.099 0.000 0.224 180 S C 2.231 177.038 174.600 0.346 0.000 1.029 180 S CA 1.332 59.678 58.200 0.243 0.000 0.988 180 S CB -1.213 62.186 63.200 0.331 0.000 0.838 180 S HN 0.138 nan 8.310 nan 0.000 0.462 181 V N 1.670 121.798 119.914 0.356 0.000 2.332 181 V HA -0.149 4.030 4.120 0.099 0.000 0.248 181 V C 2.160 178.376 176.094 0.203 0.000 1.055 181 V CA 2.201 64.714 62.300 0.355 0.000 1.038 181 V CB -1.144 30.843 31.823 0.274 0.000 0.651 181 V HN 0.599 nan 8.190 nan 0.000 0.450 182 F N 0.061 120.012 119.950 0.001 0.000 2.126 182 F HA -0.245 4.366 4.527 0.140 0.000 0.299 182 F C 2.227 177.984 175.800 -0.072 0.000 1.096 182 F CA 1.798 59.772 58.000 -0.043 0.000 1.255 182 F CB -0.446 38.497 39.000 -0.096 0.000 0.997 182 F HN 0.167 nan 8.300 nan 0.000 0.479 183 Y N -0.910 119.386 120.300 -0.007 0.000 2.163 183 Y HA -0.210 4.390 4.550 0.083 0.000 0.288 183 Y C 2.428 178.155 175.900 -0.287 0.000 1.136 183 Y CA 1.804 59.790 58.100 -0.189 0.000 1.147 183 Y CB -1.519 36.896 38.460 -0.076 0.000 0.987 183 Y HN 0.252 nan 8.280 nan 0.000 0.509 184 Y N 1.212 121.355 120.300 -0.261 0.000 2.089 184 Y HA -0.258 4.349 4.550 0.095 0.000 0.282 184 Y C 2.246 177.939 175.900 -0.344 0.000 1.139 184 Y CA 2.321 60.117 58.100 -0.506 0.000 1.123 184 Y CB -0.170 37.640 38.460 -1.083 0.000 0.980 184 Y HN 0.334 nan 8.280 nan 0.000 0.493 185 E N -1.380 118.794 120.200 -0.044 0.000 2.340 185 E HA -0.015 4.395 4.350 0.099 0.000 0.194 185 E C 1.683 178.192 176.600 -0.152 0.000 0.996 185 E CA 0.670 57.037 56.400 -0.054 0.000 0.869 185 E CB 0.065 29.832 29.700 0.112 0.000 0.835 185 E HN 0.346 nan 8.360 nan 0.000 0.493 186 I N 1.164 121.563 120.570 -0.286 0.000 2.628 186 I HA -0.042 4.187 4.170 0.099 0.000 0.255 186 I C 1.956 177.836 176.117 -0.395 0.000 1.119 186 I CA 0.813 61.894 61.300 -0.365 0.000 1.448 186 I CB -0.570 37.117 38.000 -0.522 0.000 1.133 186 I HN 0.110 nan 8.210 nan 0.000 0.438 187 Q N 0.445 119.956 119.800 -0.481 0.000 2.392 187 Q HA 0.027 4.427 4.340 0.099 0.000 0.203 187 Q C 0.143 176.011 176.000 -0.221 0.000 0.917 187 Q CA -0.111 55.518 55.803 -0.291 0.000 0.939 187 Q CB -0.374 28.265 28.738 -0.165 0.000 1.063 187 Q HN 0.434 nan 8.270 nan 0.000 0.516 188 N N 0.729 119.254 118.700 -0.291 0.000 2.705 188 N HA -0.214 4.585 4.740 0.099 0.000 0.255 188 N C -1.178 174.147 175.510 -0.309 0.000 1.008 188 N CA 0.829 53.673 53.050 -0.343 0.000 0.742 188 N CB -0.929 37.409 38.487 -0.249 0.000 0.906 188 N HN 0.272 nan 8.380 nan 0.000 0.541 189 A N 0.563 123.203 122.820 -0.300 0.000 3.105 189 A HA 0.475 4.855 4.320 0.099 0.000 0.336 189 A C -1.054 176.381 177.584 -0.248 0.000 1.042 189 A CA -0.763 51.141 52.037 -0.222 0.000 0.851 189 A CB 0.892 19.808 19.000 -0.140 0.000 1.068 189 A HN 0.273 nan 8.150 nan 0.000 0.477 190 P HA -0.139 nan 4.420 nan 0.000 0.217 190 P C 1.190 178.453 177.300 -0.061 0.000 1.150 190 P CA 1.394 64.361 63.100 -0.223 0.000 0.832 190 P CB 0.305 31.876 31.700 -0.215 0.000 0.787 191 E N 0.072 120.227 120.200 -0.075 0.000 2.072 191 E HA -0.200 4.209 4.350 0.099 0.000 0.191 191 E C 2.343 178.902 176.600 -0.069 0.000 0.985 191 E CA 1.200 57.573 56.400 -0.044 0.000 0.801 191 E CB -1.031 28.635 29.700 -0.056 0.000 0.750 191 E HN 0.513 nan 8.360 nan 0.000 0.452 192 Q N -0.241 119.469 119.800 -0.151 0.000 2.079 192 Q HA -0.088 4.311 4.340 0.099 0.000 0.200 192 Q C 2.323 178.201 176.000 -0.204 0.000 0.974 192 Q CA 1.283 56.926 55.803 -0.267 0.000 0.840 192 Q CB -0.305 28.141 28.738 -0.487 0.000 0.898 192 Q HN 0.406 nan 8.270 nan 0.000 0.430 193 A N 0.228 123.001 122.820 -0.079 0.000 1.858 193 A HA -0.222 4.157 4.320 0.099 0.000 0.216 193 A C 2.366 180.091 177.584 0.235 0.000 1.190 193 A CA 1.538 53.636 52.037 0.103 0.000 0.617 193 A CB -1.208 17.761 19.000 -0.051 0.000 0.827 193 A HN 0.631 nan 8.150 nan 0.000 0.443 194 C N -0.991 118.442 119.300 0.222 0.000 2.413 194 C HA -0.071 4.448 4.460 0.099 0.000 0.276 194 C C 2.635 177.711 174.990 0.143 0.000 1.248 194 C CA 1.031 60.208 59.018 0.265 0.000 1.742 194 C CB -1.495 26.371 27.740 0.210 0.000 2.017 194 C HN 0.641 nan 8.230 nan 0.000 0.481 195 L N 0.409 121.674 121.223 0.070 0.000 2.012 195 L HA -0.161 4.238 4.340 0.099 0.000 0.210 195 L C 2.564 179.472 176.870 0.063 0.000 1.073 195 L CA 1.318 56.183 54.840 0.043 0.000 0.748 195 L CB -0.592 41.463 42.059 -0.008 0.000 0.891 195 L HN 0.382 nan 8.230 nan 0.000 0.431 196 L N -0.074 121.179 121.223 0.050 0.000 2.056 196 L HA -0.079 4.320 4.340 0.099 0.000 0.207 196 L C 2.546 179.491 176.870 0.124 0.000 1.078 196 L CA 2.162 57.048 54.840 0.076 0.000 0.749 196 L CB -1.409 40.634 42.059 -0.027 0.000 0.901 196 L HN 0.121 nan 8.230 nan 0.000 0.433 197 A N 0.160 123.060 122.820 0.133 0.000 1.883 197 A HA -0.284 4.096 4.320 0.099 0.000 0.217 197 A C 2.496 180.160 177.584 0.134 0.000 1.186 197 A CA 2.190 54.304 52.037 0.128 0.000 0.624 197 A CB -0.709 18.365 19.000 0.124 0.000 0.822 197 A HN 0.579 nan 8.150 nan 0.000 0.444 198 K N -1.068 119.401 120.400 0.115 0.000 2.026 198 K HA -0.254 4.125 4.320 0.099 0.000 0.208 198 K C 2.322 179.022 176.600 0.166 0.000 1.048 198 K CA 1.820 58.175 56.287 0.114 0.000 0.929 198 K CB -0.187 32.357 32.500 0.073 0.000 0.713 198 K HN 0.394 nan 8.250 nan 0.000 0.439 199 Q N 0.443 120.329 119.800 0.144 0.000 2.096 199 Q HA -0.121 4.279 4.340 0.099 0.000 0.204 199 Q C 1.747 177.850 176.000 0.172 0.000 0.982 199 Q CA 2.083 57.972 55.803 0.143 0.000 0.850 199 Q CB -0.397 28.421 28.738 0.133 0.000 0.901 199 Q HN 0.436 nan 8.270 nan 0.000 0.422 200 A N -0.500 122.449 122.820 0.216 0.000 1.858 200 A HA -0.171 4.208 4.320 0.099 0.000 0.216 200 A C 2.036 179.726 177.584 0.177 0.000 1.190 200 A CA 1.455 53.626 52.037 0.224 0.000 0.617 200 A CB -1.115 18.036 19.000 0.252 0.000 0.827 200 A HN 0.565 nan 8.150 nan 0.000 0.443 201 F N 1.078 121.067 119.950 0.065 0.000 2.126 201 F HA -0.223 4.362 4.527 0.096 0.000 0.299 201 F C 1.795 177.618 175.800 0.039 0.000 1.096 201 F CA 2.223 60.247 58.000 0.040 0.000 1.255 201 F CB -0.109 38.901 39.000 0.017 0.000 0.997 201 F HN 0.235 nan 8.300 nan 0.000 0.479 202 D N 0.297 120.844 120.400 0.244 0.000 2.117 202 D HA -0.157 4.542 4.640 0.099 0.000 0.198 202 D C 1.872 178.188 176.300 0.026 0.000 0.982 202 D CA 1.486 55.571 54.000 0.141 0.000 0.828 202 D CB -0.520 40.372 40.800 0.154 0.000 0.967 202 D HN 0.332 nan 8.370 nan 0.000 0.464 203 D N 0.382 120.804 120.400 0.037 0.000 2.144 203 D HA -0.069 4.630 4.640 0.099 0.000 0.200 203 D C 1.972 178.256 176.300 -0.027 0.000 0.978 203 D CA 1.020 55.026 54.000 0.011 0.000 0.833 203 D CB -0.233 40.585 40.800 0.030 0.000 0.961 203 D HN 0.132 nan 8.370 nan 0.000 0.470 204 A N 1.132 123.915 122.820 -0.063 0.000 1.877 204 A HA -0.136 4.243 4.320 0.099 0.000 0.216 204 A C 2.225 179.718 177.584 -0.152 0.000 1.186 204 A CA 0.728 52.703 52.037 -0.104 0.000 0.620 204 A CB -0.532 18.380 19.000 -0.148 0.000 0.822 204 A HN 0.118 nan 8.150 nan 0.000 0.443 205 I N 0.004 120.428 120.570 -0.244 0.000 2.286 205 I HA -0.228 4.001 4.170 0.099 0.000 0.248 205 I C 2.843 178.904 176.117 -0.094 0.000 1.115 205 I CA 1.430 62.603 61.300 -0.212 0.000 1.392 205 I CB -1.196 36.650 38.000 -0.257 0.000 1.065 205 I HN 0.379 nan 8.210 nan 0.000 0.418 206 A N -0.223 122.560 122.820 -0.061 0.000 2.076 206 A HA -0.152 4.227 4.320 0.099 0.000 0.220 206 A C 1.472 179.039 177.584 -0.029 0.000 1.160 206 A CA 1.283 53.302 52.037 -0.029 0.000 0.653 206 A CB -0.324 18.668 19.000 -0.013 0.000 0.801 206 A HN 0.521 nan 8.150 nan 0.000 0.455 207 E N -0.764 119.414 120.200 -0.038 0.000 3.575 207 E HA 0.276 4.685 4.350 0.099 0.000 0.201 207 E C 0.283 176.865 176.600 -0.030 0.000 0.999 207 E CA -0.199 56.185 56.400 -0.027 0.000 1.315 207 E CB 0.335 30.025 29.700 -0.017 0.000 1.146 207 E HN 0.496 nan 8.360 nan 0.000 0.453 208 L N 0.866 122.065 121.223 -0.039 0.000 2.191 208 L HA -0.210 4.189 4.340 0.099 0.000 0.212 208 L C 1.838 178.692 176.870 -0.027 0.000 1.103 208 L CA 1.548 56.366 54.840 -0.037 0.000 0.769 208 L CB -0.435 41.599 42.059 -0.041 0.000 0.908 208 L HN 0.244 nan 8.230 nan 0.000 0.438 209 D N -1.523 118.863 120.400 -0.025 0.000 2.311 209 D HA -0.211 4.488 4.640 0.099 0.000 0.212 209 D C 1.698 177.987 176.300 -0.018 0.000 0.972 209 D CA 1.414 55.400 54.000 -0.023 0.000 0.887 209 D CB -0.549 40.239 40.800 -0.019 0.000 0.915 209 D HN 0.361 nan 8.370 nan 0.000 0.497 210 T N -2.385 112.162 114.554 -0.012 0.000 3.107 210 T HA 0.178 4.587 4.350 0.099 0.000 0.249 210 T C 0.737 175.436 174.700 -0.002 0.000 1.096 210 T CA -0.555 61.543 62.100 -0.004 0.000 1.012 210 T CB -0.569 68.302 68.868 0.007 0.000 0.977 210 T HN 0.092 nan 8.240 nan 0.000 0.527 211 L N 2.941 124.162 121.223 -0.004 0.000 2.453 211 L HA 0.310 4.709 4.340 0.099 0.000 0.272 211 L C 0.247 177.119 176.870 0.004 0.000 1.182 211 L CA -0.449 54.400 54.840 0.015 0.000 0.858 211 L CB 0.197 42.275 42.059 0.032 0.000 1.120 211 L HN 0.294 nan 8.230 nan 0.000 0.474 212 N N 2.087 120.805 118.700 0.030 0.000 2.443 212 N HA 0.079 4.878 4.740 0.099 0.000 0.293 212 N C 0.585 176.152 175.510 0.094 0.000 1.159 212 N CA -0.621 52.445 53.050 0.026 0.000 0.904 212 N CB 1.637 40.130 38.487 0.010 0.000 1.214 212 N HN 0.603 nan 8.380 nan 0.000 0.513 213 E N 0.689 120.923 120.200 0.057 0.000 2.130 213 E HA -0.256 4.153 4.350 0.099 0.000 0.196 213 E C 0.019 176.769 176.600 0.251 0.000 0.998 213 E CA 2.017 58.488 56.400 0.117 0.000 0.806 213 E CB 0.091 29.818 29.700 0.044 0.000 0.738 213 E HN 0.616 nan 8.360 nan 0.000 0.459 214 D N -0.738 119.740 120.400 0.129 0.000 2.354 214 D HA -0.055 4.645 4.640 0.099 0.000 0.209 214 D C 1.337 177.659 176.300 0.036 0.000 1.015 214 D CA 0.771 54.818 54.000 0.078 0.000 0.867 214 D CB 0.345 41.166 40.800 0.036 0.000 0.933 214 D HN 0.163 nan 8.370 nan 0.000 0.520 215 S N -0.940 114.789 115.700 0.048 0.000 2.780 215 S HA 0.070 4.600 4.470 0.099 0.000 0.248 215 S C 1.375 175.977 174.600 0.004 0.000 1.036 215 S CA -0.668 57.522 58.200 -0.017 0.000 1.061 215 S CB -0.981 62.173 63.200 -0.076 0.000 1.037 215 S HN 0.345 nan 8.310 nan 0.000 0.584 216 Y N 2.523 122.803 120.300 -0.033 0.000 2.224 216 Y HA 0.182 4.791 4.550 0.098 0.000 0.289 216 Y C 1.817 177.708 175.900 -0.016 0.000 1.146 216 Y CA 1.101 59.185 58.100 -0.027 0.000 1.182 216 Y CB -0.726 37.720 38.460 -0.023 0.000 0.983 216 Y HN 0.100 nan 8.280 nan 0.000 0.524 217 K N 0.429 120.447 120.400 -0.637 0.000 2.026 217 K HA -0.154 4.225 4.320 0.099 0.000 0.208 217 K C 1.668 178.160 176.600 -0.181 0.000 1.048 217 K CA 1.634 57.654 56.287 -0.444 0.000 0.929 217 K CB -0.284 31.907 32.500 -0.514 0.000 0.713 217 K HN 0.358 nan 8.250 nan 0.000 0.439 218 D N 0.554 120.871 120.400 -0.137 0.000 2.117 218 D HA -0.089 4.610 4.640 0.099 0.000 0.197 218 D C 2.035 178.323 176.300 -0.020 0.000 0.987 218 D CA 1.056 55.023 54.000 -0.055 0.000 0.829 218 D CB -0.158 40.625 40.800 -0.029 0.000 0.961 218 D HN 0.018 nan 8.370 nan 0.000 0.460 219 S N 0.264 115.955 115.700 -0.015 0.000 2.359 219 S HA -0.169 4.360 4.470 0.099 0.000 0.224 219 S C 2.255 176.862 174.600 0.011 0.000 1.035 219 S CA 2.051 60.258 58.200 0.011 0.000 1.018 219 S CB -0.599 62.613 63.200 0.020 0.000 0.876 219 S HN 0.531 nan 8.310 nan 0.000 0.448 220 T N 1.051 115.609 114.554 0.007 0.000 2.867 220 T HA 0.075 4.485 4.350 0.099 0.000 0.268 220 T C 1.781 176.493 174.700 0.020 0.000 1.057 220 T CA 0.874 62.985 62.100 0.018 0.000 1.136 220 T CB -0.626 68.262 68.868 0.034 0.000 0.874 220 T HN 0.280 nan 8.240 nan 0.000 0.466 221 L N 0.419 121.642 121.223 -0.000 0.000 1.989 221 L HA 0.004 4.403 4.340 0.099 0.000 0.211 221 L C 2.511 179.392 176.870 0.018 0.000 1.071 221 L CA 1.707 56.548 54.840 0.002 0.000 0.749 221 L CB -0.320 41.731 42.059 -0.013 0.000 0.890 221 L HN 0.260 nan 8.230 nan 0.000 0.431 222 I N -0.941 119.644 120.570 0.025 0.000 2.353 222 I HA -0.285 3.945 4.170 0.099 0.000 0.248 222 I C 2.498 178.653 176.117 0.063 0.000 1.119 222 I CA 1.089 62.410 61.300 0.036 0.000 1.417 222 I CB -0.229 37.798 38.000 0.045 0.000 1.078 222 I HN 0.292 nan 8.210 nan 0.000 0.421 223 M N 0.082 119.728 119.600 0.076 0.000 2.106 223 M HA -0.291 4.248 4.480 0.099 0.000 0.259 223 M C 2.418 178.855 176.300 0.229 0.000 1.068 223 M CA 1.923 57.316 55.300 0.156 0.000 1.100 223 M CB -0.449 32.177 32.600 0.043 0.000 1.351 223 M HN 0.162 nan 8.290 nan 0.000 0.404 224 Q N 0.800 120.678 119.800 0.130 0.000 2.119 224 Q HA -0.061 4.338 4.340 0.099 0.000 0.201 224 Q C 1.734 177.734 176.000 0.000 0.000 0.972 224 Q CA 1.536 57.385 55.803 0.077 0.000 0.847 224 Q CB -0.366 28.398 28.738 0.042 0.000 0.903 224 Q HN 0.565 nan 8.270 nan 0.000 0.433 225 L N -0.495 120.723 121.223 -0.009 0.000 2.083 225 L HA -0.173 4.227 4.340 0.099 0.000 0.209 225 L C 2.249 179.049 176.870 -0.115 0.000 1.083 225 L CA 0.828 55.630 54.840 -0.063 0.000 0.752 225 L CB -0.495 41.538 42.059 -0.043 0.000 0.899 225 L HN 0.260 nan 8.230 nan 0.000 0.433 226 L N -0.356 120.837 121.223 -0.051 0.000 2.017 226 L HA -0.223 4.176 4.340 0.099 0.000 0.208 226 L C 2.850 179.605 176.870 -0.192 0.000 1.073 226 L CA 1.261 56.051 54.840 -0.083 0.000 0.745 226 L CB -0.432 41.677 42.059 0.083 0.000 0.894 226 L HN 0.214 nan 8.230 nan 0.000 0.432 227 R N 0.417 120.820 120.500 -0.162 0.000 2.083 227 R HA -0.202 4.197 4.340 0.099 0.000 0.237 227 R C 1.897 178.030 176.300 -0.278 0.000 1.137 227 R CA 1.945 57.863 56.100 -0.303 0.000 0.951 227 R CB -0.465 29.659 30.300 -0.293 0.000 0.851 227 R HN 0.283 nan 8.270 nan 0.000 0.434 228 D N -0.005 120.257 120.400 -0.230 0.000 2.133 228 D HA -0.161 4.539 4.640 0.099 0.000 0.195 228 D C 1.433 177.502 176.300 -0.385 0.000 0.997 228 D CA 1.273 55.127 54.000 -0.243 0.000 0.840 228 D CB -0.385 40.305 40.800 -0.184 0.000 0.947 228 D HN 0.293 nan 8.370 nan 0.000 0.452 229 N N 0.187 118.550 118.700 -0.561 0.000 2.142 229 N HA -0.044 4.755 4.740 0.099 0.000 0.186 229 N C 2.056 176.871 175.510 -1.158 0.000 1.023 229 N CA 0.313 52.702 53.050 -1.101 0.000 0.852 229 N CB -0.398 37.255 38.487 -1.388 0.000 0.998 229 N HN 0.213 nan 8.380 nan 0.000 0.424 230 L N 0.579 121.416 121.223 -0.643 0.000 2.093 230 L HA -0.133 4.267 4.340 0.099 0.000 0.208 230 L C 2.394 179.146 176.870 -0.196 0.000 1.085 230 L CA 1.432 56.088 54.840 -0.306 0.000 0.755 230 L CB -0.741 41.187 42.059 -0.217 0.000 0.904 230 L HN 0.338 nan 8.230 nan 0.000 0.435 231 T N -2.220 112.193 114.554 -0.235 0.000 2.812 231 T HA -0.185 4.225 4.350 0.099 0.000 0.264 231 T C 1.830 176.469 174.700 -0.102 0.000 1.042 231 T CA 0.950 62.964 62.100 -0.142 0.000 1.140 231 T CB -0.488 68.296 68.868 -0.140 0.000 0.870 231 T HN 0.143 nan 8.240 nan 0.000 0.445 232 L N -0.157 120.962 121.223 -0.173 0.000 2.017 232 L HA 0.054 4.454 4.340 0.099 0.000 0.208 232 L C 2.342 179.271 176.870 0.097 0.000 1.073 232 L CA 1.710 56.501 54.840 -0.083 0.000 0.745 232 L CB -0.989 40.964 42.059 -0.177 0.000 0.894 232 L HN 0.309 nan 8.230 nan 0.000 0.432 233 W N 0.051 121.269 121.300 -0.137 0.000 2.381 233 W HA -0.086 4.630 4.660 0.092 0.000 0.301 233 W C 2.833 179.353 176.519 0.002 0.000 1.205 233 W CA 1.976 59.264 57.345 -0.095 0.000 1.285 233 W CB -1.967 27.394 29.460 -0.165 0.000 1.133 233 W HN 0.395 nan 8.180 nan 0.000 0.521 234 T N -1.086 113.588 114.554 0.200 0.000 2.737 234 T HA -0.116 4.293 4.350 0.099 0.000 0.265 234 T C 1.545 176.296 174.700 0.085 0.000 1.038 234 T CA 1.248 63.418 62.100 0.117 0.000 1.144 234 T CB -1.022 67.881 68.868 0.058 0.000 0.866 234 T HN 0.044 nan 8.240 nan 0.000 0.434 235 S N 0.000 115.739 115.700 0.065 0.000 2.498 235 S HA 0.000 4.529 4.470 0.099 0.000 0.327 235 S CA 0.000 58.230 58.200 0.050 0.000 1.107 235 S CB 0.000 63.215 63.200 0.026 0.000 0.593 235 S HN 0.000 nan 8.310 nan 0.000 0.517