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 2r8x_1_O DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKGQS I 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.890 176.870 0.033 0.000 1.165 8 L CA 0.000 54.854 54.840 0.024 0.000 0.813 8 L CB 0.000 42.075 42.059 0.026 0.000 0.961 9 A N 1.483 124.321 122.820 0.031 0.000 2.401 9 A HA 0.683 5.002 4.320 -0.002 0.000 0.259 9 A C 0.702 178.310 177.584 0.041 0.000 1.103 9 A CA 0.647 52.707 52.037 0.038 0.000 0.789 9 A CB -0.065 18.951 19.000 0.027 0.000 1.035 9 A HN 2.015 nan 8.150 nan 0.000 0.491 10 T N -2.017 112.574 114.554 0.061 0.000 2.807 10 T HA 0.347 4.696 4.350 -0.002 0.000 0.277 10 T C 1.042 175.760 174.700 0.030 0.000 1.006 10 T CA 0.085 62.227 62.100 0.070 0.000 1.006 10 T CB 0.571 69.528 68.868 0.147 0.000 1.274 10 T HN 1.299 nan 8.240 nan 0.000 0.569 11 C N -0.872 118.405 119.300 -0.039 0.000 2.562 11 C HA 0.348 4.807 4.460 -0.002 0.000 0.266 11 C C 1.596 176.406 174.990 -0.299 0.000 1.382 11 C CA -0.410 58.488 59.018 -0.200 0.000 1.742 11 C CB -2.307 25.245 27.740 -0.314 0.000 1.812 11 C HN 0.771 nan 8.230 nan 0.000 0.559 12 Y N 1.901 122.230 120.300 0.049 0.000 2.449 12 Y HA 0.489 5.037 4.550 -0.002 0.000 0.254 12 Y C 1.536 177.476 175.900 0.067 0.000 1.140 12 Y CA 0.709 58.847 58.100 0.063 0.000 1.272 12 Y CB 0.057 38.574 38.460 0.096 0.000 1.114 12 Y HN 0.589 nan 8.280 nan 0.000 0.525 13 G N 0.001 108.907 108.800 0.178 0.000 2.357 13 G HA2 -0.011 3.948 3.960 -0.002 0.000 0.643 13 G HA3 -0.011 3.948 3.960 -0.002 0.000 0.643 13 G C -3.269 171.710 174.900 0.132 0.000 1.358 13 G CA -1.594 43.585 45.100 0.131 0.000 0.986 13 G HN -0.232 nan 8.290 nan 0.000 0.620 14 P HA 0.441 nan 4.420 nan 0.000 0.271 14 P C 0.297 177.667 177.300 0.117 0.000 1.216 14 P CA -0.161 62.992 63.100 0.087 0.000 0.771 14 P CB 1.289 33.027 31.700 0.064 0.000 0.864 15 V N 0.242 120.215 119.914 0.098 0.000 2.815 15 V HA 0.730 4.849 4.120 -0.002 0.000 0.314 15 V C 0.103 176.238 176.094 0.067 0.000 1.064 15 V CA -1.037 61.327 62.300 0.106 0.000 0.952 15 V CB 1.637 33.483 31.823 0.037 0.000 1.020 15 V HN 0.594 nan 8.190 nan 0.000 0.439 16 S N 2.578 118.324 115.700 0.077 0.000 2.584 16 S HA 0.511 4.980 4.470 -0.002 0.000 0.270 16 S C 1.364 175.983 174.600 0.033 0.000 1.346 16 S CA 0.097 58.329 58.200 0.054 0.000 1.018 16 S CB 1.181 64.418 63.200 0.063 0.000 0.899 16 S HN 1.981 nan 8.310 nan 0.000 0.542 17 A N 1.047 123.884 122.820 0.027 0.000 2.019 17 A HA -0.075 4.244 4.320 -0.002 0.000 0.219 17 A C 1.782 179.377 177.584 0.017 0.000 1.164 17 A CA 1.820 53.868 52.037 0.019 0.000 0.644 17 A CB -1.141 17.870 19.000 0.018 0.000 0.805 17 A HN 0.977 nan 8.150 nan 0.000 0.449 18 D N -0.577 119.838 120.400 0.025 0.000 2.097 18 D HA -0.104 4.535 4.640 -0.002 0.000 0.197 18 D C 1.805 178.120 176.300 0.024 0.000 0.984 18 D CA 1.449 55.465 54.000 0.027 0.000 0.826 18 D CB -0.080 40.741 40.800 0.036 0.000 0.973 18 D HN 0.119 nan 8.370 nan 0.000 0.460 19 V N 0.333 120.264 119.914 0.027 0.000 2.343 19 V HA -0.233 3.886 4.120 -0.002 0.000 0.247 19 V C 2.452 178.526 176.094 -0.034 0.000 1.051 19 V CA 1.749 64.053 62.300 0.006 0.000 1.036 19 V CB -0.470 31.360 31.823 0.012 0.000 0.654 19 V HN 0.279 nan 8.190 nan 0.000 0.451 20 M N 0.231 119.813 119.600 -0.029 0.000 2.175 20 M HA -0.036 4.443 4.480 -0.002 0.000 0.264 20 M C 2.030 178.320 176.300 -0.016 0.000 1.063 20 M CA 2.017 57.297 55.300 -0.033 0.000 1.119 20 M CB -0.547 32.042 32.600 -0.019 0.000 1.377 20 M HN 0.274 nan 8.290 nan 0.000 0.415 21 A N -0.343 122.475 122.820 -0.004 0.000 1.930 21 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 21 A C 2.128 179.714 177.584 0.004 0.000 1.175 21 A CA 1.751 53.789 52.037 0.002 0.000 0.627 21 A CB -0.567 18.438 19.000 0.008 0.000 0.815 21 A HN 0.546 nan 8.150 nan 0.000 0.443 22 K N -0.245 120.158 120.400 0.006 0.000 2.097 22 K HA -0.014 4.305 4.320 -0.002 0.000 0.205 22 K C 2.163 178.765 176.600 0.004 0.000 1.050 22 K CA 1.075 57.369 56.287 0.011 0.000 0.938 22 K CB -0.273 32.239 32.500 0.021 0.000 0.718 22 K HN 0.426 nan 8.250 nan 0.000 0.442 23 A N 1.320 124.133 122.820 -0.013 0.000 2.066 23 A HA -0.144 4.175 4.320 -0.002 0.000 0.218 23 A C 1.984 179.561 177.584 -0.011 0.000 1.157 23 A CA 1.056 53.080 52.037 -0.022 0.000 0.670 23 A CB -0.191 18.776 19.000 -0.055 0.000 0.804 23 A HN 0.185 nan 8.150 nan 0.000 0.453 24 E N 0.556 120.752 120.200 -0.007 0.000 2.204 24 E HA -0.128 4.221 4.350 -0.002 0.000 0.194 24 E C 0.744 177.345 176.600 0.002 0.000 0.989 24 E CA 1.070 57.469 56.400 -0.002 0.000 0.824 24 E CB -0.172 29.528 29.700 -0.001 0.000 0.756 24 E HN 0.791 nan 8.360 nan 0.000 0.477 25 N N -0.223 118.480 118.700 0.005 0.000 2.236 25 N HA 0.069 4.808 4.740 -0.002 0.000 0.196 25 N C -0.229 175.287 175.510 0.010 0.000 1.114 25 N CA -0.288 52.767 53.050 0.007 0.000 0.859 25 N CB 0.665 39.158 38.487 0.010 0.000 0.982 25 N HN -0.000 nan 8.380 nan 0.000 0.493 26 I N 1.511 122.087 120.570 0.010 0.000 2.517 26 I HA 0.048 4.217 4.170 -0.002 0.000 0.285 26 I C 1.147 177.270 176.117 0.011 0.000 1.106 26 I CA 0.532 61.841 61.300 0.015 0.000 1.402 26 I CB 0.777 38.787 38.000 0.016 0.000 1.399 26 I HN 0.182 nan 8.210 nan 0.000 0.535 27 R N 4.217 124.724 120.500 0.011 0.000 2.316 27 R HA 0.267 4.606 4.340 -0.002 0.000 0.201 27 R C -0.283 176.018 176.300 0.002 0.000 0.888 27 R CA -0.121 55.981 56.100 0.004 0.000 1.041 27 R CB 0.601 30.900 30.300 -0.001 0.000 1.115 27 R HN 0.395 nan 8.270 nan 0.000 0.559 28 L N 1.138 122.368 121.223 0.010 0.000 2.385 28 L HA 0.490 4.829 4.340 -0.002 0.000 0.273 28 L C -1.492 175.397 176.870 0.031 0.000 0.990 28 L CA -0.956 53.889 54.840 0.010 0.000 0.821 28 L CB 1.852 43.911 42.059 -0.000 0.000 1.279 28 L HN -0.144 nan 8.230 nan 0.000 0.412 29 L N 6.437 127.673 121.223 0.022 0.000 2.318 29 L HA 0.602 4.941 4.340 -0.002 0.000 0.277 29 L C -1.035 175.836 176.870 0.001 0.000 1.008 29 L CA -0.011 54.840 54.840 0.017 0.000 0.846 29 L CB 0.798 42.863 42.059 0.009 0.000 1.220 29 L HN 0.559 nan 8.230 nan 0.000 0.423 30 I N 5.818 126.380 120.570 -0.014 0.000 2.365 30 I HA 0.344 4.513 4.170 -0.002 0.000 0.291 30 I C -0.493 175.429 176.117 -0.327 0.000 1.004 30 I CA -0.374 60.870 61.300 -0.092 0.000 1.311 30 I CB 1.093 39.106 38.000 0.021 0.000 1.401 30 I HN 0.481 nan 8.210 nan 0.000 0.491 31 L N 4.963 126.034 121.223 -0.254 0.000 2.341 31 L HA 0.495 4.834 4.340 -0.002 0.000 0.267 31 L C -0.561 176.172 176.870 -0.228 0.000 1.009 31 L CA -0.766 53.919 54.840 -0.259 0.000 0.819 31 L CB 2.034 44.044 42.059 -0.081 0.000 1.323 31 L HN 0.478 nan 8.230 nan 0.000 0.425 32 D N -0.074 120.215 120.400 -0.185 0.000 2.253 32 D HA 0.367 5.006 4.640 -0.002 0.000 0.249 32 D C 0.375 176.695 176.300 0.033 0.000 1.049 32 D CA -0.422 53.562 54.000 -0.026 0.000 0.929 32 D CB 2.117 42.943 40.800 0.043 0.000 1.176 32 D HN 0.165 nan 8.370 nan 0.000 0.437 33 V N 1.161 121.118 119.914 0.072 0.000 2.326 33 V HA 0.002 4.121 4.120 -0.002 0.000 0.237 33 V C 0.343 176.463 176.094 0.044 0.000 1.044 33 V CA 0.825 63.185 62.300 0.100 0.000 1.035 33 V CB -0.355 31.551 31.823 0.138 0.000 0.675 33 V HN 0.596 nan 8.190 nan 0.000 0.470 34 D N 0.658 121.077 120.400 0.031 0.000 2.371 34 D HA 0.371 5.010 4.640 -0.002 0.000 0.256 34 D C 1.086 177.392 176.300 0.011 0.000 1.193 34 D CA 1.295 55.295 54.000 0.001 0.000 0.881 34 D CB 1.057 41.861 40.800 0.006 0.000 1.143 34 D HN 0.555 nan 8.370 nan 0.000 0.473 35 G N 1.234 110.032 108.800 -0.004 0.000 2.213 35 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.236 35 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.236 35 G C 0.859 175.769 174.900 0.017 0.000 0.991 35 G CA 0.284 45.389 45.100 0.009 0.000 0.629 35 G HN 0.472 nan 8.290 nan 0.000 0.517 36 V N 0.167 120.093 119.914 0.020 0.000 2.870 36 V HA 0.345 4.463 4.120 -0.002 0.000 0.232 36 V C 2.359 178.473 176.094 0.034 0.000 1.161 36 V CA 1.351 63.667 62.300 0.027 0.000 1.204 36 V CB -0.150 31.689 31.823 0.026 0.000 1.003 36 V HN 0.204 nan 8.190 nan 0.000 0.499 37 L N 1.188 122.441 121.223 0.051 0.000 2.554 37 L HA 0.174 4.513 4.340 -0.002 0.000 0.226 37 L C 0.905 177.766 176.870 -0.016 0.000 1.137 37 L CA 0.595 55.493 54.840 0.097 0.000 0.863 37 L CB -0.051 42.160 42.059 0.252 0.000 0.985 37 L HN 0.501 nan 8.230 nan 0.000 0.451 38 S N -2.745 112.911 115.700 -0.074 0.000 2.661 38 S HA 0.253 4.722 4.470 -0.002 0.000 0.285 38 S C 0.117 174.686 174.600 -0.050 0.000 1.138 38 S CA -0.532 57.594 58.200 -0.122 0.000 0.855 38 S CB 1.509 64.578 63.200 -0.219 0.000 1.136 38 S HN 0.152 nan 8.310 nan 0.000 0.484 39 D N -0.710 119.668 120.400 -0.038 0.000 2.363 39 D HA 0.241 4.880 4.640 -0.002 0.000 0.226 39 D C 1.384 177.669 176.300 -0.025 0.000 1.020 39 D CA 0.838 54.827 54.000 -0.018 0.000 0.892 39 D CB -0.543 40.254 40.800 -0.004 0.000 0.900 39 D HN 1.393 nan 8.370 nan 0.000 0.531 40 G N -0.271 108.506 108.800 -0.039 0.000 2.201 40 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.212 40 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.212 40 G C 0.030 174.892 174.900 -0.063 0.000 0.994 40 G CA -0.031 45.045 45.100 -0.039 0.000 0.644 40 G HN 0.359 nan 8.290 nan 0.000 0.508 41 L N 2.057 123.230 121.223 -0.083 0.000 2.380 41 L HA 0.495 4.834 4.340 -0.002 0.000 0.273 41 L C 0.323 177.102 176.870 -0.153 0.000 1.138 41 L CA -0.641 54.096 54.840 -0.171 0.000 0.832 41 L CB 0.833 42.733 42.059 -0.265 0.000 1.124 41 L HN -0.001 nan 8.230 nan 0.000 0.454 42 I N 3.483 123.933 120.570 -0.200 0.000 2.362 42 I HA 0.232 4.401 4.170 -0.002 0.000 0.289 42 I C -0.521 175.487 176.117 -0.182 0.000 0.994 42 I CA -0.529 60.711 61.300 -0.100 0.000 1.158 42 I CB 1.054 39.023 38.000 -0.051 0.000 1.315 42 I HN 0.371 nan 8.210 nan 0.000 0.451 43 Y N 6.407 126.697 120.300 -0.017 0.000 2.367 43 Y HA 0.489 5.038 4.550 -0.002 0.000 0.342 43 Y C 0.394 176.294 175.900 -0.001 0.000 0.979 43 Y CA -0.249 57.846 58.100 -0.009 0.000 1.161 43 Y CB 1.165 39.620 38.460 -0.009 0.000 1.155 43 Y HN 0.413 nan 8.280 nan 0.000 0.503 44 M N 2.812 122.472 119.600 0.100 0.000 2.383 44 M HA 0.610 5.089 4.480 -0.002 0.000 0.325 44 M C 0.343 176.682 176.300 0.065 0.000 1.092 44 M CA -0.544 54.796 55.300 0.067 0.000 0.961 44 M CB 2.112 34.729 32.600 0.028 0.000 1.672 44 M HN 0.797 nan 8.290 nan 0.000 0.438 45 G N 0.616 109.449 108.800 0.055 0.000 2.644 45 G HA2 0.333 4.292 3.960 -0.002 0.000 0.307 45 G HA3 0.333 4.292 3.960 -0.002 0.000 0.307 45 G C 0.158 175.077 174.900 0.031 0.000 1.250 45 G CA -0.587 44.540 45.100 0.045 0.000 0.996 45 G HN 0.709 nan 8.290 nan 0.000 0.489 46 N N -0.324 118.392 118.700 0.026 0.000 2.309 46 N HA -0.081 4.658 4.740 -0.002 0.000 0.182 46 N C 1.174 176.695 175.510 0.018 0.000 1.018 46 N CA 0.807 53.868 53.050 0.020 0.000 0.876 46 N CB 0.051 38.548 38.487 0.017 0.000 0.972 46 N HN 0.521 nan 8.380 nan 0.000 0.434 47 N N -0.501 118.211 118.700 0.019 0.000 2.295 47 N HA 0.231 4.970 4.740 -0.002 0.000 0.221 47 N C 0.534 176.056 175.510 0.019 0.000 1.129 47 N CA 0.278 53.338 53.050 0.017 0.000 0.836 47 N CB 0.737 39.233 38.487 0.015 0.000 1.040 47 N HN 0.141 nan 8.380 nan 0.000 0.494 48 G N 0.636 109.449 108.800 0.022 0.000 2.136 48 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.242 48 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.242 48 G C -0.426 174.492 174.900 0.029 0.000 0.989 48 G CA -0.300 44.814 45.100 0.024 0.000 0.682 48 G HN 0.363 nan 8.290 nan 0.000 0.522 49 E N 0.469 120.689 120.200 0.033 0.000 2.373 49 E HA 0.549 4.897 4.350 -0.002 0.000 0.267 49 E C 0.303 176.935 176.600 0.052 0.000 1.032 49 E CA -0.026 56.398 56.400 0.039 0.000 0.889 49 E CB 1.136 30.858 29.700 0.037 0.000 0.984 49 E HN 0.429 nan 8.360 nan 0.000 0.425 50 E N 2.696 122.930 120.200 0.058 0.000 2.224 50 E HA 0.388 4.737 4.350 -0.002 0.000 0.265 50 E C -1.373 175.279 176.600 0.087 0.000 0.878 50 E CA -0.544 55.903 56.400 0.077 0.000 0.759 50 E CB 0.885 30.625 29.700 0.066 0.000 1.164 50 E HN 0.392 nan 8.360 nan 0.000 0.414 51 L N 3.294 124.592 121.223 0.124 0.000 2.341 51 L HA 0.640 4.979 4.340 -0.002 0.000 0.267 51 L C -0.435 176.527 176.870 0.153 0.000 1.009 51 L CA -0.757 54.140 54.840 0.094 0.000 0.819 51 L CB 2.125 44.175 42.059 -0.014 0.000 1.323 51 L HN 0.381 nan 8.230 nan 0.000 0.425 52 K N 1.124 121.566 120.400 0.070 0.000 2.543 52 K HA 0.721 5.040 4.320 -0.002 0.000 0.255 52 K C -1.610 174.908 176.600 -0.136 0.000 0.934 52 K CA -0.601 55.681 56.287 -0.008 0.000 0.810 52 K CB 2.246 34.684 32.500 -0.104 0.000 1.315 52 K HN 0.658 nan 8.250 nan 0.000 0.433 53 A N 3.821 126.533 122.820 -0.181 0.000 2.301 53 A HA 0.667 4.986 4.320 -0.002 0.000 0.298 53 A C -1.142 176.242 177.584 -0.333 0.000 1.185 53 A CA -0.327 51.619 52.037 -0.151 0.000 0.830 53 A CB -0.050 18.919 19.000 -0.052 0.000 1.112 53 A HN 0.514 nan 8.150 nan 0.000 0.508 54 F N 0.743 120.711 119.950 0.030 0.000 2.507 54 F HA 0.412 4.939 4.527 -0.001 0.000 0.327 54 F C 0.555 176.374 175.800 0.031 0.000 1.068 54 F CA -0.506 57.513 58.000 0.032 0.000 0.965 54 F CB 2.103 41.119 39.000 0.028 0.000 1.192 54 F HN 0.676 nan 8.300 nan 0.000 0.476 55 N N 0.106 118.942 118.700 0.227 0.000 2.419 55 N HA 0.339 5.078 4.740 -0.002 0.000 0.277 55 N C 0.781 176.375 175.510 0.140 0.000 1.006 55 N CA -0.531 52.605 53.050 0.142 0.000 0.923 55 N CB 1.584 40.134 38.487 0.104 0.000 1.140 55 N HN 0.527 nan 8.380 nan 0.000 0.488 56 V N 1.868 121.848 119.914 0.109 0.000 2.594 56 V HA -0.151 3.968 4.120 -0.002 0.000 0.253 56 V C 2.142 178.308 176.094 0.121 0.000 1.069 56 V CA 1.326 63.688 62.300 0.103 0.000 1.082 56 V CB -0.636 31.234 31.823 0.078 0.000 0.680 56 V HN 0.696 nan 8.190 nan 0.000 0.469 57 R N 0.432 120.993 120.500 0.102 0.000 2.075 57 R HA -0.133 4.206 4.340 -0.002 0.000 0.232 57 R C 2.089 178.481 176.300 0.153 0.000 1.126 57 R CA 2.000 58.162 56.100 0.105 0.000 0.963 57 R CB -0.333 30.013 30.300 0.077 0.000 0.858 57 R HN 0.573 nan 8.270 nan 0.000 0.435 58 D N -0.876 119.605 120.400 0.134 0.000 2.178 58 D HA -0.070 4.569 4.640 -0.002 0.000 0.202 58 D C 1.687 178.060 176.300 0.123 0.000 0.974 58 D CA 1.381 55.458 54.000 0.128 0.000 0.841 58 D CB -0.358 40.517 40.800 0.125 0.000 0.953 58 D HN 0.470 nan 8.370 nan 0.000 0.478 59 G N -0.037 108.836 108.800 0.122 0.000 2.418 59 G HA2 -0.315 3.643 3.960 -0.002 0.000 0.217 59 G HA3 -0.315 3.643 3.960 -0.002 0.000 0.217 59 G C 1.599 176.560 174.900 0.100 0.000 1.158 59 G CA 0.535 45.686 45.100 0.085 0.000 0.771 59 G HN 0.286 nan 8.290 nan 0.000 0.545 60 Y N 1.934 122.251 120.300 0.028 0.000 2.165 60 Y HA -0.066 4.484 4.550 -0.001 0.000 0.286 60 Y C 2.750 178.667 175.900 0.029 0.000 1.155 60 Y CA 1.707 59.823 58.100 0.027 0.000 1.164 60 Y CB -0.397 38.083 38.460 0.033 0.000 0.978 60 Y HN 0.133 nan 8.280 nan 0.000 0.513 61 G N 0.125 109.053 108.800 0.213 0.000 2.404 61 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.215 61 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.215 61 G C 1.695 176.612 174.900 0.029 0.000 1.174 61 G CA 1.206 46.385 45.100 0.132 0.000 0.780 61 G HN 0.481 nan 8.290 nan 0.000 0.537 62 I N 0.205 120.790 120.570 0.024 0.000 2.226 62 I HA -0.144 4.025 4.170 -0.002 0.000 0.245 62 I C 2.957 179.051 176.117 -0.037 0.000 1.100 62 I CA 0.733 62.033 61.300 -0.001 0.000 1.374 62 I CB -0.098 37.905 38.000 0.004 0.000 1.057 62 I HN -0.012 nan 8.210 nan 0.000 0.413 63 R N 0.168 120.624 120.500 -0.075 0.000 2.081 63 R HA -0.119 4.220 4.340 -0.002 0.000 0.235 63 R C 2.359 178.576 176.300 -0.138 0.000 1.131 63 R CA 1.348 57.379 56.100 -0.115 0.000 0.960 63 R CB -1.369 28.834 30.300 -0.162 0.000 0.856 63 R HN 0.409 nan 8.270 nan 0.000 0.436 64 C N 0.150 119.342 119.300 -0.179 0.000 2.429 64 C HA -0.026 4.432 4.460 -0.002 0.000 0.277 64 C C 2.862 177.814 174.990 -0.063 0.000 1.262 64 C CA 0.752 59.684 59.018 -0.144 0.000 1.733 64 C CB -1.044 26.617 27.740 -0.132 0.000 2.010 64 C HN 0.547 nan 8.230 nan 0.000 0.483 65 A N 0.066 122.864 122.820 -0.038 0.000 1.897 65 A HA -0.033 4.286 4.320 -0.002 0.000 0.215 65 A C 2.084 179.659 177.584 -0.016 0.000 1.181 65 A CA 1.217 53.245 52.037 -0.015 0.000 0.620 65 A CB -0.587 18.413 19.000 -0.001 0.000 0.821 65 A HN 0.589 nan 8.150 nan 0.000 0.443 66 L N 0.127 121.337 121.223 -0.022 0.000 2.201 66 L HA -0.121 4.218 4.340 -0.002 0.000 0.212 66 L C 2.535 179.393 176.870 -0.020 0.000 1.105 66 L CA 1.653 56.484 54.840 -0.015 0.000 0.775 66 L CB -0.448 41.600 42.059 -0.017 0.000 0.913 66 L HN 0.649 nan 8.230 nan 0.000 0.440 67 T N -6.156 108.378 114.554 -0.034 0.000 3.107 67 T HA 0.078 4.427 4.350 -0.002 0.000 0.249 67 T C 1.092 175.777 174.700 -0.025 0.000 1.096 67 T CA 0.075 62.155 62.100 -0.033 0.000 1.012 67 T CB 0.214 69.052 68.868 -0.049 0.000 0.977 67 T HN 0.041 nan 8.240 nan 0.000 0.527 68 S N 1.746 117.434 115.700 -0.020 0.000 2.581 68 S HA 0.306 4.775 4.470 -0.002 0.000 0.245 68 S C -0.001 174.595 174.600 -0.006 0.000 1.115 68 S CA -0.417 57.776 58.200 -0.012 0.000 1.093 68 S CB -0.297 62.897 63.200 -0.010 0.000 0.853 68 S HN 0.566 nan 8.310 nan 0.000 0.479 69 D N 1.120 121.517 120.400 -0.005 0.000 2.945 69 D HA -0.174 4.465 4.640 -0.002 0.000 0.225 69 D C -0.637 175.663 176.300 0.001 0.000 1.158 69 D CA 0.741 54.740 54.000 -0.001 0.000 0.805 69 D CB -1.229 39.571 40.800 -0.001 0.000 1.098 69 D HN 0.518 nan 8.370 nan 0.000 0.426 70 I N 0.900 121.471 120.570 0.001 0.000 2.382 70 I HA 0.213 4.382 4.170 -0.002 0.000 0.286 70 I C 0.611 176.733 176.117 0.008 0.000 1.002 70 I CA -0.908 60.394 61.300 0.004 0.000 1.135 70 I CB 1.473 39.475 38.000 0.004 0.000 1.288 70 I HN -0.107 nan 8.210 nan 0.000 0.448 71 E N 5.056 125.260 120.200 0.008 0.000 2.373 71 E HA 0.261 4.610 4.350 -0.002 0.000 0.267 71 E C -0.795 175.817 176.600 0.020 0.000 1.032 71 E CA -0.112 56.298 56.400 0.017 0.000 0.889 71 E CB 2.129 31.821 29.700 -0.013 0.000 0.984 71 E HN 0.229 nan 8.360 nan 0.000 0.425 72 V N 2.202 122.142 119.914 0.044 0.000 2.409 72 V HA 0.582 4.701 4.120 -0.002 0.000 0.291 72 V C -0.016 176.123 176.094 0.075 0.000 1.020 72 V CA -0.607 61.718 62.300 0.041 0.000 0.848 72 V CB 1.445 33.284 31.823 0.027 0.000 0.990 72 V HN 0.738 nan 8.190 nan 0.000 0.430 73 A N 5.697 128.557 122.820 0.067 0.000 2.423 73 A HA 0.971 5.290 4.320 -0.002 0.000 0.304 73 A C -1.051 176.592 177.584 0.100 0.000 1.104 73 A CA -0.658 51.453 52.037 0.122 0.000 0.757 73 A CB 1.496 20.581 19.000 0.142 0.000 1.313 73 A HN 0.731 nan 8.150 nan 0.000 0.423 74 I N 1.267 121.926 120.570 0.149 0.000 2.499 74 I HA 0.392 4.561 4.170 -0.002 0.000 0.288 74 I C -1.230 175.022 176.117 0.225 0.000 1.048 74 I CA -0.148 61.227 61.300 0.125 0.000 1.062 74 I CB 1.848 39.903 38.000 0.092 0.000 1.238 74 I HN 0.477 nan 8.210 nan 0.000 0.426 75 I N 5.213 125.892 120.570 0.181 0.000 2.411 75 I HA 0.389 4.558 4.170 -0.002 0.000 0.284 75 I C -0.156 176.058 176.117 0.163 0.000 1.012 75 I CA -0.258 61.172 61.300 0.218 0.000 1.119 75 I CB 2.005 40.122 38.000 0.196 0.000 1.261 75 I HN 0.457 nan 8.210 nan 0.000 0.448 76 T N 2.771 117.419 114.554 0.156 0.000 2.916 76 T HA 0.511 4.860 4.350 -0.002 0.000 0.292 76 T C 0.969 175.733 174.700 0.107 0.000 1.055 76 T CA -0.196 61.977 62.100 0.123 0.000 1.009 76 T CB 1.836 70.771 68.868 0.112 0.000 1.118 76 T HN 0.690 nan 8.240 nan 0.000 0.497 77 G N 1.989 110.841 108.800 0.086 0.000 2.453 77 G HA2 0.113 4.072 3.960 -0.002 0.000 0.215 77 G HA3 0.113 4.072 3.960 -0.002 0.000 0.215 77 G C 0.700 175.636 174.900 0.061 0.000 1.147 77 G CA 0.134 45.275 45.100 0.068 0.000 0.802 77 G HN 0.632 nan 8.290 nan 0.000 0.535 78 R N -0.080 120.457 120.500 0.062 0.000 2.528 78 R HA 0.522 4.861 4.340 -0.002 0.000 0.271 78 R C -0.455 175.884 176.300 0.066 0.000 1.056 78 R CA -0.396 55.738 56.100 0.057 0.000 1.117 78 R CB 0.996 31.327 30.300 0.051 0.000 1.085 78 R HN 0.006 nan 8.270 nan 0.000 0.530 79 K N 0.982 121.416 120.400 0.058 0.000 2.413 79 K HA 0.578 4.897 4.320 -0.002 0.000 0.257 79 K C -1.849 174.783 176.600 0.054 0.000 0.946 79 K CA -0.408 55.914 56.287 0.058 0.000 0.823 79 K CB 1.754 34.285 32.500 0.051 0.000 1.109 79 K HN 0.706 nan 8.250 nan 0.000 0.427 80 A N 3.398 126.254 122.820 0.060 0.000 2.574 80 A HA 0.283 4.602 4.320 -0.002 0.000 0.297 80 A C -0.166 177.451 177.584 0.056 0.000 1.062 80 A CA -0.722 51.351 52.037 0.061 0.000 0.686 80 A CB 1.715 20.761 19.000 0.076 0.000 1.285 80 A HN 0.779 nan 8.150 nan 0.000 0.403 81 K N 1.067 121.494 120.400 0.045 0.000 2.211 81 K HA -0.109 4.210 4.320 -0.002 0.000 0.203 81 K C 1.636 178.259 176.600 0.038 0.000 1.050 81 K CA 2.343 58.649 56.287 0.033 0.000 0.945 81 K CB -0.639 31.876 32.500 0.025 0.000 0.732 81 K HN 0.833 nan 8.250 nan 0.000 0.451 82 L N -1.931 119.331 121.223 0.065 0.000 2.131 82 L HA -0.046 4.293 4.340 -0.002 0.000 0.210 82 L C 1.746 178.668 176.870 0.086 0.000 1.092 82 L CA 1.318 56.211 54.840 0.088 0.000 0.759 82 L CB -0.975 41.168 42.059 0.140 0.000 0.903 82 L HN -0.128 nan 8.230 nan 0.000 0.435 83 V N 0.361 120.340 119.914 0.108 0.000 2.515 83 V HA -0.176 3.942 4.120 -0.002 0.000 0.250 83 V C 2.610 178.699 176.094 -0.008 0.000 1.058 83 V CA 1.884 64.240 62.300 0.092 0.000 1.064 83 V CB -0.827 31.079 31.823 0.138 0.000 0.675 83 V HN 0.532 nan 8.190 nan 0.000 0.461 84 E N 0.199 120.397 120.200 -0.003 0.000 2.106 84 E HA -0.211 4.138 4.350 -0.002 0.000 0.192 84 E C 1.857 178.424 176.600 -0.054 0.000 0.984 84 E CA 1.385 57.766 56.400 -0.031 0.000 0.806 84 E CB -0.181 29.506 29.700 -0.021 0.000 0.750 84 E HN 0.601 nan 8.360 nan 0.000 0.458 85 D N 0.352 120.723 120.400 -0.049 0.000 2.183 85 D HA -0.119 4.520 4.640 -0.002 0.000 0.203 85 D C 1.954 178.183 176.300 -0.119 0.000 0.969 85 D CA 0.789 54.751 54.000 -0.063 0.000 0.842 85 D CB -0.075 40.704 40.800 -0.035 0.000 0.957 85 D HN -0.056 nan 8.370 nan 0.000 0.484 86 R N 0.455 120.837 120.500 -0.196 0.000 2.115 86 R HA 0.030 4.369 4.340 -0.002 0.000 0.226 86 R C 1.983 178.126 176.300 -0.262 0.000 1.100 86 R CA 0.814 56.695 56.100 -0.364 0.000 0.980 86 R CB -0.903 28.887 30.300 -0.850 0.000 0.875 86 R HN 0.122 nan 8.270 nan 0.000 0.445 87 C N -0.362 118.833 119.300 -0.175 0.000 2.440 87 C HA 0.148 4.607 4.460 -0.002 0.000 0.278 87 C C 2.668 177.600 174.990 -0.097 0.000 1.295 87 C CA 0.685 59.633 59.018 -0.116 0.000 1.738 87 C CB -0.994 26.698 27.740 -0.081 0.000 1.987 87 C HN 0.643 nan 8.230 nan 0.000 0.492 88 A N 0.433 123.197 122.820 -0.092 0.000 1.873 88 A HA -0.152 4.166 4.320 -0.002 0.000 0.215 88 A C 2.189 179.729 177.584 -0.074 0.000 1.186 88 A CA 2.399 54.391 52.037 -0.075 0.000 0.616 88 A CB -1.136 17.826 19.000 -0.065 0.000 0.823 88 A HN 0.542 nan 8.150 nan 0.000 0.442 89 T N 0.379 114.881 114.554 -0.087 0.000 2.803 89 T HA -0.068 4.281 4.350 -0.002 0.000 0.269 89 T C 1.490 176.146 174.700 -0.072 0.000 1.052 89 T CA 1.492 63.545 62.100 -0.078 0.000 1.136 89 T CB -0.271 68.542 68.868 -0.092 0.000 0.864 89 T HN 0.360 nan 8.240 nan 0.000 0.467 90 L N -0.196 120.976 121.223 -0.086 0.000 2.585 90 L HA 0.347 4.686 4.340 -0.002 0.000 0.226 90 L C 1.858 178.694 176.870 -0.057 0.000 1.113 90 L CA 0.232 55.030 54.840 -0.070 0.000 0.876 90 L CB -0.070 41.942 42.059 -0.078 0.000 1.072 90 L HN 0.455 nan 8.230 nan 0.000 0.468 91 G N 1.213 109.977 108.800 -0.059 0.000 2.136 91 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.242 91 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.242 91 G C 0.214 175.086 174.900 -0.046 0.000 0.989 91 G CA -0.255 44.815 45.100 -0.051 0.000 0.682 91 G HN 0.280 nan 8.290 nan 0.000 0.522 92 I N 1.874 122.416 120.570 -0.047 0.000 2.517 92 I HA 0.239 4.408 4.170 -0.002 0.000 0.285 92 I C 1.874 177.953 176.117 -0.063 0.000 1.106 92 I CA 0.782 62.064 61.300 -0.030 0.000 1.402 92 I CB 1.073 39.060 38.000 -0.021 0.000 1.399 92 I HN 0.292 nan 8.210 nan 0.000 0.535 93 T N 0.597 115.097 114.554 -0.090 0.000 3.015 93 T HA 0.094 4.443 4.350 -0.002 0.000 0.250 93 T C 0.542 175.045 174.700 -0.328 0.000 1.057 93 T CA 0.112 62.081 62.100 -0.219 0.000 1.066 93 T CB -0.183 68.509 68.868 -0.294 0.000 0.959 93 T HN 0.491 nan 8.240 nan 0.000 0.488 94 H N 1.189 120.216 119.070 -0.072 0.000 2.690 94 H HA 0.666 5.221 4.556 -0.002 0.000 0.289 94 H C -0.925 174.326 175.328 -0.128 0.000 1.089 94 H CA -0.716 55.269 56.048 -0.105 0.000 1.299 94 H CB 0.878 30.642 29.762 0.003 0.000 1.405 94 H HN 0.147 nan 8.280 nan 0.000 0.463 95 L N 4.211 125.299 121.223 -0.225 0.000 2.436 95 L HA 0.438 4.777 4.340 -0.002 0.000 0.268 95 L C -1.954 174.694 176.870 -0.371 0.000 0.974 95 L CA -0.753 53.987 54.840 -0.166 0.000 0.826 95 L CB 0.964 42.965 42.059 -0.097 0.000 1.291 95 L HN 0.473 nan 8.230 nan 0.000 0.406 96 Y N 3.329 123.669 120.300 0.068 0.000 2.346 96 Y HA 0.633 5.182 4.550 -0.002 0.000 0.332 96 Y C -0.205 175.732 175.900 0.062 0.000 0.985 96 Y CA -0.542 57.597 58.100 0.065 0.000 1.112 96 Y CB 1.925 40.433 38.460 0.079 0.000 1.170 96 Y HN 0.518 nan 8.280 nan 0.000 0.447 97 Q N 0.741 120.645 119.800 0.173 0.000 2.351 97 Q HA 0.564 4.903 4.340 -0.002 0.000 0.273 97 Q C 0.398 176.466 176.000 0.114 0.000 1.077 97 Q CA -0.632 55.246 55.803 0.126 0.000 0.843 97 Q CB 2.284 31.073 28.738 0.084 0.000 1.367 97 Q HN 0.997 nan 8.270 nan 0.000 0.449 98 G N 1.447 110.302 108.800 0.091 0.000 2.221 98 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.265 98 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.265 98 G C -0.215 174.730 174.900 0.074 0.000 1.041 98 G CA 0.380 45.524 45.100 0.073 0.000 0.807 98 G HN 0.391 nan 8.290 nan 0.000 0.502 99 Q N 0.159 120.010 119.800 0.085 0.000 2.431 99 Q HA 0.725 5.064 4.340 -0.002 0.000 0.249 99 Q C 1.230 177.263 176.000 0.055 0.000 1.025 99 Q CA 0.208 56.054 55.803 0.072 0.000 0.835 99 Q CB 0.983 29.773 28.738 0.087 0.000 1.207 99 Q HN 0.142 nan 8.270 nan 0.000 0.490 100 S N 2.654 118.377 115.700 0.038 0.000 2.356 100 S HA 0.018 4.487 4.470 -0.002 0.000 0.219 100 S C 0.575 175.184 174.600 0.015 0.000 1.036 100 S CA 0.380 58.596 58.200 0.027 0.000 0.965 100 S CB 0.047 63.259 63.200 0.020 0.000 0.864 100 S HN 0.616 nan 8.310 nan 0.000 0.471 101 N N 2.084 120.790 118.700 0.009 0.000 2.508 101 N HA 0.151 4.890 4.740 -0.002 0.000 0.253 101 N C 0.289 175.793 175.510 -0.009 0.000 1.145 101 N CA 0.095 53.142 53.050 -0.006 0.000 0.973 101 N CB 0.313 38.797 38.487 -0.005 0.000 1.305 101 N HN 0.203 nan 8.380 nan 0.000 0.506 102 K N 2.244 122.633 120.400 -0.017 0.000 2.486 102 K HA 0.073 4.392 4.320 -0.002 0.000 0.194 102 K C 1.207 177.799 176.600 -0.013 0.000 1.033 102 K CA 0.434 56.715 56.287 -0.010 0.000 1.004 102 K CB 0.328 32.835 32.500 0.011 0.000 0.798 102 K HN 0.473 nan 8.250 nan 0.000 0.495 103 L N 0.667 121.877 121.223 -0.023 0.000 2.291 103 L HA -0.091 4.248 4.340 -0.002 0.000 0.214 103 L C 1.950 178.851 176.870 0.051 0.000 1.120 103 L CA 0.750 55.613 54.840 0.039 0.000 0.799 103 L CB -0.267 41.789 42.059 -0.006 0.000 0.925 103 L HN 0.145 nan 8.230 nan 0.000 0.446 104 I N -0.230 120.336 120.570 -0.006 0.000 2.252 104 I HA -0.238 3.931 4.170 -0.002 0.000 0.245 104 I C 2.698 178.755 176.117 -0.100 0.000 1.102 104 I CA 1.242 62.523 61.300 -0.031 0.000 1.385 104 I CB -0.485 37.503 38.000 -0.019 0.000 1.064 104 I HN 0.173 nan 8.210 nan 0.000 0.414 105 A N 0.238 122.944 122.820 -0.190 0.000 2.016 105 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 105 A C 2.224 179.559 177.584 -0.414 0.000 1.162 105 A CA 0.822 52.521 52.037 -0.563 0.000 0.662 105 A CB -0.782 17.748 19.000 -0.782 0.000 0.812 105 A HN 0.470 nan 8.150 nan 0.000 0.450 106 F N 0.853 120.643 119.950 -0.265 0.000 2.163 106 F HA -0.117 4.409 4.527 -0.001 0.000 0.297 106 F C 2.436 178.166 175.800 -0.117 0.000 1.094 106 F CA 1.782 59.690 58.000 -0.153 0.000 1.290 106 F CB -0.036 38.901 39.000 -0.106 0.000 1.017 106 F HN 0.186 nan 8.300 nan 0.000 0.483 107 S N -0.214 115.374 115.700 -0.187 0.000 2.419 107 S HA -0.225 4.244 4.470 -0.002 0.000 0.233 107 S C 1.468 175.948 174.600 -0.200 0.000 1.016 107 S CA 1.529 59.589 58.200 -0.233 0.000 0.974 107 S CB -0.484 62.665 63.200 -0.085 0.000 0.786 107 S HN 0.531 nan 8.310 nan 0.000 0.492 108 D N 1.074 121.381 120.400 -0.156 0.000 2.149 108 D HA 0.017 4.655 4.640 -0.002 0.000 0.201 108 D C 1.784 178.063 176.300 -0.035 0.000 0.972 108 D CA 0.729 54.691 54.000 -0.062 0.000 0.835 108 D CB -0.071 40.728 40.800 -0.003 0.000 0.966 108 D HN 0.268 nan 8.370 nan 0.000 0.476 109 L N -0.137 121.027 121.223 -0.099 0.000 2.109 109 L HA -0.070 4.269 4.340 -0.002 0.000 0.207 109 L C 2.311 179.082 176.870 -0.164 0.000 1.086 109 L CA 0.526 55.319 54.840 -0.077 0.000 0.760 109 L CB -0.228 41.785 42.059 -0.076 0.000 0.910 109 L HN 0.164 nan 8.230 nan 0.000 0.437 110 L N -0.160 120.894 121.223 -0.281 0.000 2.141 110 L HA -0.168 4.170 4.340 -0.002 0.000 0.209 110 L C 3.050 179.829 176.870 -0.151 0.000 1.094 110 L CA 1.457 56.140 54.840 -0.262 0.000 0.763 110 L CB -1.025 40.803 42.059 -0.386 0.000 0.908 110 L HN 0.349 nan 8.230 nan 0.000 0.437 111 E N 0.783 120.911 120.200 -0.120 0.000 2.170 111 E HA -0.145 4.204 4.350 -0.002 0.000 0.191 111 E C 2.133 178.713 176.600 -0.032 0.000 0.981 111 E CA 0.843 57.204 56.400 -0.065 0.000 0.830 111 E CB -0.240 29.430 29.700 -0.051 0.000 0.775 111 E HN 0.478 nan 8.360 nan 0.000 0.470 112 K N -0.749 119.641 120.400 -0.016 0.000 2.116 112 K HA 0.206 4.525 4.320 -0.002 0.000 0.203 112 K C 1.903 178.511 176.600 0.013 0.000 1.052 112 K CA 1.006 57.308 56.287 0.025 0.000 0.952 112 K CB 0.111 32.664 32.500 0.089 0.000 0.729 112 K HN 0.285 nan 8.250 nan 0.000 0.446 113 L N 0.063 121.265 121.223 -0.034 0.000 2.640 113 L HA 0.258 4.597 4.340 -0.002 0.000 0.230 113 L C 0.291 177.135 176.870 -0.044 0.000 1.123 113 L CA -0.234 54.580 54.840 -0.044 0.000 0.900 113 L CB 0.361 42.355 42.059 -0.108 0.000 1.146 113 L HN 0.078 nan 8.230 nan 0.000 0.484 114 A N 1.184 123.975 122.820 -0.047 0.000 2.640 114 A HA -0.251 4.068 4.320 -0.002 0.000 0.300 114 A C -0.014 177.540 177.584 -0.049 0.000 1.499 114 A CA 0.778 52.788 52.037 -0.045 0.000 0.759 114 A CB -2.088 16.896 19.000 -0.027 0.000 1.048 114 A HN 0.439 nan 8.150 nan 0.000 0.450 115 I N -0.446 120.082 120.570 -0.071 0.000 2.493 115 I HA 0.682 4.851 4.170 -0.002 0.000 0.298 115 I C 0.566 176.643 176.117 -0.068 0.000 0.998 115 I CA -0.262 61.001 61.300 -0.062 0.000 1.137 115 I CB 1.726 39.686 38.000 -0.066 0.000 1.310 115 I HN 0.683 nan 8.210 nan 0.000 0.445 116 A N 8.520 131.317 122.820 -0.038 0.000 2.354 116 A HA 0.491 4.810 4.320 -0.002 0.000 0.269 116 A C -1.826 175.759 177.584 0.002 0.000 1.109 116 A CA -1.326 50.697 52.037 -0.024 0.000 0.800 116 A CB 0.009 19.003 19.000 -0.009 0.000 1.045 116 A HN 0.639 nan 8.150 nan 0.000 0.489 117 P HA -0.231 nan 4.420 nan 0.000 0.217 117 P C 0.982 178.341 177.300 0.100 0.000 1.148 117 P CA 1.622 64.795 63.100 0.121 0.000 0.828 117 P CB 0.090 31.878 31.700 0.148 0.000 0.783 118 E N -0.289 119.942 120.200 0.053 0.000 2.338 118 E HA -0.125 4.224 4.350 -0.002 0.000 0.197 118 E C 0.897 177.520 176.600 0.038 0.000 1.007 118 E CA 0.792 57.216 56.400 0.040 0.000 0.849 118 E CB -0.991 28.724 29.700 0.024 0.000 0.774 118 E HN 0.274 nan 8.360 nan 0.000 0.506 119 N N 0.992 119.714 118.700 0.037 0.000 2.322 119 N HA 0.093 4.832 4.740 -0.002 0.000 0.194 119 N C -0.349 175.187 175.510 0.044 0.000 1.126 119 N CA 0.090 53.158 53.050 0.030 0.000 0.845 119 N CB 1.130 39.625 38.487 0.014 0.000 0.976 119 N HN -0.003 nan 8.380 nan 0.000 0.475 120 V N 0.656 120.616 119.914 0.076 0.000 2.547 120 V HA 0.728 4.847 4.120 -0.002 0.000 0.299 120 V C 0.024 176.185 176.094 0.112 0.000 1.040 120 V CA -1.138 61.230 62.300 0.112 0.000 0.913 120 V CB 1.679 33.629 31.823 0.211 0.000 0.992 120 V HN 0.096 nan 8.190 nan 0.000 0.449 121 A N 3.729 126.613 122.820 0.107 0.000 2.350 121 A HA 0.818 5.137 4.320 -0.002 0.000 0.324 121 A C -1.566 176.106 177.584 0.147 0.000 1.118 121 A CA -0.537 51.566 52.037 0.109 0.000 0.783 121 A CB 1.125 20.166 19.000 0.068 0.000 1.236 121 A HN 0.859 nan 8.150 nan 0.000 0.457 122 Y N 1.777 122.094 120.300 0.028 0.000 2.361 122 Y HA 0.542 5.091 4.550 -0.002 0.000 0.337 122 Y C -0.989 174.938 175.900 0.045 0.000 0.965 122 Y CA -0.630 57.483 58.100 0.021 0.000 1.091 122 Y CB 2.045 40.480 38.460 -0.042 0.000 1.182 122 Y HN 0.488 nan 8.280 nan 0.000 0.450 123 V N 6.038 125.898 119.914 -0.090 0.000 2.357 123 V HA 0.770 4.889 4.120 -0.002 0.000 0.284 123 V C 0.233 176.363 176.094 0.061 0.000 1.018 123 V CA -0.203 62.121 62.300 0.040 0.000 0.841 123 V CB 0.855 32.674 31.823 -0.006 0.000 0.991 123 V HN 0.940 nan 8.190 nan 0.000 0.437 124 G N 2.453 111.403 108.800 0.249 0.000 2.816 124 G HA2 0.681 4.640 3.960 -0.002 0.000 0.288 124 G HA3 0.681 4.640 3.960 -0.002 0.000 0.288 124 G C -0.211 174.784 174.900 0.158 0.000 1.334 124 G CA 0.122 45.389 45.100 0.278 0.000 0.978 124 G HN 0.632 nan 8.290 nan 0.000 0.493 125 D N -1.963 118.520 120.400 0.138 0.000 2.266 125 D HA 0.091 4.730 4.640 -0.002 0.000 0.304 125 D C -0.671 175.687 176.300 0.097 0.000 1.080 125 D CA 0.084 54.141 54.000 0.095 0.000 0.850 125 D CB 0.986 41.827 40.800 0.068 0.000 1.515 125 D HN 0.252 nan 8.370 nan 0.000 0.531 126 D N 0.107 120.562 120.400 0.092 0.000 2.533 126 D HA 0.367 5.006 4.640 -0.002 0.000 0.247 126 D C 1.402 177.719 176.300 0.029 0.000 1.056 126 D CA -0.679 53.349 54.000 0.046 0.000 1.054 126 D CB 2.521 43.331 40.800 0.017 0.000 1.400 126 D HN -0.154 nan 8.370 nan 0.000 0.533 127 L N 1.044 122.233 121.223 -0.056 0.000 2.362 127 L HA -0.058 4.280 4.340 -0.002 0.000 0.219 127 L C 2.234 179.122 176.870 0.030 0.000 1.134 127 L CA 0.429 55.250 54.840 -0.033 0.000 0.807 127 L CB -0.191 41.793 42.059 -0.125 0.000 0.927 127 L HN 0.407 nan 8.230 nan 0.000 0.447 128 I N -0.093 120.486 120.570 0.015 0.000 2.614 128 I HA -0.237 3.932 4.170 -0.002 0.000 0.258 128 I C 1.778 177.905 176.117 0.016 0.000 1.189 128 I CA 1.451 62.763 61.300 0.018 0.000 1.462 128 I CB -0.236 37.775 38.000 0.018 0.000 1.092 128 I HN 0.204 nan 8.210 nan 0.000 0.442 129 D N -0.643 119.786 120.400 0.049 0.000 2.289 129 D HA -0.181 4.458 4.640 -0.002 0.000 0.207 129 D C 1.756 177.958 176.300 -0.164 0.000 0.966 129 D CA 0.485 54.475 54.000 -0.017 0.000 0.868 129 D CB -0.333 40.584 40.800 0.195 0.000 0.943 129 D HN 0.576 nan 8.370 nan 0.000 0.514 130 W N 2.192 123.373 121.300 -0.198 0.000 2.358 130 W HA -0.103 4.556 4.660 -0.001 0.000 0.303 130 W C -1.246 175.124 176.519 -0.248 0.000 1.208 130 W CA 0.788 58.013 57.345 -0.199 0.000 1.274 130 W CB -0.895 28.495 29.460 -0.117 0.000 1.138 130 W HN -0.001 nan 8.180 nan 0.000 0.515 131 P HA -0.202 nan 4.420 nan 0.000 0.218 131 P C 1.564 178.494 177.300 -0.616 0.000 1.146 131 P CA 1.945 64.765 63.100 -0.466 0.000 0.813 131 P CB -0.186 31.369 31.700 -0.242 0.000 0.778 132 V N -2.001 117.487 119.914 -0.710 0.000 2.599 132 V HA -0.059 4.060 4.120 -0.002 0.000 0.245 132 V C 2.271 177.781 176.094 -0.973 0.000 1.046 132 V CA 1.274 63.000 62.300 -0.957 0.000 1.065 132 V CB -1.071 30.129 31.823 -1.039 0.000 0.703 132 V HN 0.055 nan 8.190 nan 0.000 0.464 133 M N 0.035 119.093 119.600 -0.903 0.000 2.279 133 M HA -0.180 4.299 4.480 -0.002 0.000 0.264 133 M C 2.132 177.978 176.300 -0.757 0.000 1.062 133 M CA 1.612 56.541 55.300 -0.619 0.000 1.099 133 M CB -0.323 32.144 32.600 -0.222 0.000 1.394 133 M HN 0.364 nan 8.290 nan 0.000 0.426 134 E N 0.497 119.990 120.200 -1.179 0.000 2.274 134 E HA -0.139 4.210 4.350 -0.002 0.000 0.194 134 E C 1.374 177.661 176.600 -0.522 0.000 0.996 134 E CA 0.856 56.603 56.400 -1.089 0.000 0.840 134 E CB 0.291 29.270 29.700 -1.201 0.000 0.772 134 E HN 0.446 nan 8.360 nan 0.000 0.491 135 K N 0.024 120.141 120.400 -0.472 0.000 2.360 135 K HA 0.088 4.407 4.320 -0.002 0.000 0.196 135 K C 0.533 177.055 176.600 -0.130 0.000 1.049 135 K CA 0.094 56.225 56.287 -0.259 0.000 1.049 135 K CB 1.300 33.662 32.500 -0.229 0.000 0.881 135 K HN -0.001 nan 8.250 nan 0.000 0.542 136 V N -1.976 117.832 119.914 -0.176 0.000 3.214 136 V HA 0.362 4.481 4.120 -0.002 0.000 0.306 136 V C 1.335 177.430 176.094 0.002 0.000 1.078 136 V CA -0.194 62.090 62.300 -0.026 0.000 1.077 136 V CB 1.120 32.941 31.823 -0.003 0.000 1.121 136 V HN 0.159 nan 8.190 nan 0.000 0.468 137 G N 0.825 109.650 108.800 0.042 0.000 2.403 137 G HA2 0.040 3.998 3.960 -0.002 0.000 0.216 137 G HA3 0.040 3.998 3.960 -0.002 0.000 0.216 137 G C 0.371 175.298 174.900 0.045 0.000 1.154 137 G CA 0.866 45.988 45.100 0.038 0.000 0.784 137 G HN 0.732 nan 8.290 nan 0.000 0.538 138 L N 2.104 123.363 121.223 0.059 0.000 2.401 138 L HA 0.491 4.830 4.340 -0.002 0.000 0.263 138 L C 0.124 177.060 176.870 0.110 0.000 1.004 138 L CA -0.905 53.980 54.840 0.076 0.000 0.881 138 L CB 1.465 43.559 42.059 0.057 0.000 1.219 138 L HN 0.074 nan 8.230 nan 0.000 0.441 139 S N 3.380 119.154 115.700 0.124 0.000 2.523 139 S HA 0.766 5.235 4.470 -0.002 0.000 0.275 139 S C -0.230 174.494 174.600 0.207 0.000 1.281 139 S CA -0.623 57.678 58.200 0.169 0.000 1.050 139 S CB 1.353 64.663 63.200 0.184 0.000 0.937 139 S HN 0.345 nan 8.310 nan 0.000 0.492 140 V N 1.930 121.978 119.914 0.223 0.000 2.588 140 V HA 0.824 4.943 4.120 -0.002 0.000 0.304 140 V C 0.041 176.238 176.094 0.173 0.000 1.042 140 V CA -0.733 61.693 62.300 0.210 0.000 0.877 140 V CB 1.507 33.456 31.823 0.209 0.000 0.996 140 V HN 1.211 nan 8.190 nan 0.000 0.425 141 A N 3.698 126.579 122.820 0.102 0.000 2.355 141 A HA 0.872 5.191 4.320 -0.002 0.000 0.317 141 A C -0.270 177.314 177.584 0.000 0.000 1.094 141 A CA -0.624 51.450 52.037 0.063 0.000 0.764 141 A CB 1.665 20.690 19.000 0.040 0.000 1.230 141 A HN 1.407 nan 8.150 nan 0.000 0.448 142 V N 0.471 120.392 119.914 0.012 0.000 3.096 142 V HA 0.495 4.614 4.120 -0.002 0.000 0.306 142 V C 1.513 177.581 176.094 -0.042 0.000 1.088 142 V CA 0.338 62.628 62.300 -0.016 0.000 1.129 142 V CB 0.158 31.984 31.823 0.005 0.000 1.014 142 V HN 1.546 nan 8.190 nan 0.000 0.486 143 A N 2.338 125.124 122.820 -0.056 0.000 1.903 143 A HA -0.187 4.132 4.320 -0.002 0.000 0.219 143 A C 1.423 178.980 177.584 -0.045 0.000 1.191 143 A CA 2.091 54.092 52.037 -0.060 0.000 0.638 143 A CB -0.947 18.024 19.000 -0.048 0.000 0.823 143 A HN 1.212 nan 8.150 nan 0.000 0.451 144 D N -0.723 119.660 120.400 -0.028 0.000 2.615 144 D HA 0.515 5.154 4.640 -0.002 0.000 0.236 144 D C 0.268 176.562 176.300 -0.011 0.000 1.233 144 D CA 0.223 54.208 54.000 -0.025 0.000 0.829 144 D CB -0.662 40.126 40.800 -0.019 0.000 1.024 144 D HN 0.423 nan 8.370 nan 0.000 0.490 145 A N 0.508 123.325 122.820 -0.005 0.000 2.406 145 A HA 0.123 4.442 4.320 -0.002 0.000 0.243 145 A C 0.430 178.032 177.584 0.030 0.000 1.082 145 A CA -0.414 51.640 52.037 0.028 0.000 0.786 145 A CB 0.000 19.020 19.000 0.034 0.000 1.029 145 A HN 0.526 nan 8.150 nan 0.000 0.495 146 H N 2.009 121.067 119.070 -0.021 0.000 3.167 146 H HA -0.012 4.543 4.556 -0.002 0.000 0.306 146 H C -1.590 173.710 175.328 -0.047 0.000 0.965 146 H CA -0.623 55.407 56.048 -0.030 0.000 1.408 146 H CB 0.637 30.384 29.762 -0.025 0.000 1.406 146 H HN 0.267 nan 8.280 nan 0.000 0.576 147 P HA -0.177 nan 4.420 nan 0.000 0.218 147 P C 1.579 178.814 177.300 -0.108 0.000 1.146 147 P CA 1.140 64.101 63.100 -0.232 0.000 0.820 147 P CB 0.143 31.661 31.700 -0.302 0.000 0.778 148 L N -2.401 118.848 121.223 0.044 0.000 2.492 148 L HA -0.025 4.314 4.340 -0.002 0.000 0.223 148 L C 2.053 178.898 176.870 -0.043 0.000 1.132 148 L CA 0.374 55.252 54.840 0.063 0.000 0.850 148 L CB -0.340 41.821 42.059 0.169 0.000 0.966 148 L HN 0.020 nan 8.230 nan 0.000 0.454 149 L N -0.551 120.671 121.223 -0.002 0.000 2.298 149 L HA 0.041 4.380 4.340 -0.002 0.000 0.209 149 L C 2.164 178.963 176.870 -0.118 0.000 1.084 149 L CA 1.175 55.958 54.840 -0.096 0.000 0.816 149 L CB -0.005 42.059 42.059 0.008 0.000 0.967 149 L HN 0.030 nan 8.230 nan 0.000 0.460 150 I N 0.831 121.356 120.570 -0.075 0.000 2.113 150 I HA -0.269 3.900 4.170 -0.002 0.000 0.242 150 I C -0.445 175.613 176.117 -0.098 0.000 1.064 150 I CA 1.658 62.912 61.300 -0.077 0.000 1.320 150 I CB -1.444 36.511 38.000 -0.076 0.000 1.028 150 I HN 0.299 nan 8.210 nan 0.000 0.406 151 P HA -0.045 nan 4.420 nan 0.000 0.233 151 P C 1.204 178.414 177.300 -0.150 0.000 1.167 151 P CA 1.035 64.066 63.100 -0.116 0.000 0.770 151 P CB -0.038 31.594 31.700 -0.113 0.000 0.837 152 R N -0.374 119.970 120.500 -0.260 0.000 2.161 152 R HA 0.240 4.578 4.340 -0.002 0.000 0.213 152 R C 1.069 177.312 176.300 -0.095 0.000 1.055 152 R CA 0.192 56.033 56.100 -0.431 0.000 0.996 152 R CB -0.330 29.245 30.300 -1.209 0.000 0.901 152 R HN 0.117 nan 8.270 nan 0.000 0.456 153 A N 1.388 124.214 122.820 0.009 0.000 2.386 153 A HA 0.037 4.356 4.320 -0.002 0.000 0.248 153 A C 0.253 177.919 177.584 0.136 0.000 1.082 153 A CA -0.406 51.727 52.037 0.160 0.000 0.789 153 A CB 0.395 19.470 19.000 0.124 0.000 1.025 153 A HN 0.051 nan 8.150 nan 0.000 0.490 154 D N -0.910 119.596 120.400 0.177 0.000 2.144 154 D HA -0.048 4.590 4.640 -0.002 0.000 0.199 154 D C -0.178 176.244 176.300 0.204 0.000 0.984 154 D CA 2.047 56.145 54.000 0.163 0.000 0.834 154 D CB -0.012 40.880 40.800 0.153 0.000 0.955 154 D HN 0.546 nan 8.370 nan 0.000 0.465 155 Y N -0.074 120.259 120.300 0.054 0.000 2.457 155 Y HA 0.398 4.947 4.550 -0.002 0.000 0.343 155 Y C -1.391 174.527 175.900 0.029 0.000 0.994 155 Y CA -0.978 57.144 58.100 0.035 0.000 1.031 155 Y CB 1.640 40.118 38.460 0.030 0.000 1.246 155 Y HN -0.393 nan 8.280 nan 0.000 0.449 156 V N 5.381 124.876 119.914 -0.698 0.000 2.384 156 V HA 0.334 4.453 4.120 -0.002 0.000 0.287 156 V C 0.024 175.589 176.094 -0.881 0.000 1.020 156 V CA -0.590 61.375 62.300 -0.559 0.000 0.850 156 V CB 1.474 33.120 31.823 -0.294 0.000 0.987 156 V HN 0.900 nan 8.190 nan 0.000 0.436 157 T N 2.609 116.855 114.554 -0.514 0.000 2.900 157 T HA 0.246 4.595 4.350 -0.002 0.000 0.307 157 T C 0.954 175.532 174.700 -0.202 0.000 1.065 157 T CA -0.190 61.725 62.100 -0.308 0.000 1.105 157 T CB 1.085 69.892 68.868 -0.101 0.000 0.979 157 T HN 0.535 nan 8.240 nan 0.000 0.544 158 R N 0.724 121.155 120.500 -0.114 0.000 2.140 158 R HA 0.313 4.652 4.340 -0.002 0.000 0.213 158 R C 0.518 176.811 176.300 -0.011 0.000 1.059 158 R CA 0.400 56.479 56.100 -0.035 0.000 1.000 158 R CB -0.027 30.308 30.300 0.058 0.000 0.910 158 R HN 0.589 nan 8.270 nan 0.000 0.455 159 I N 1.164 121.718 120.570 -0.026 0.000 2.428 159 I HA 0.267 4.436 4.170 -0.002 0.000 0.289 159 I C 0.633 176.742 176.117 -0.014 0.000 1.019 159 I CA -1.263 60.038 61.300 0.001 0.000 1.351 159 I CB 0.789 38.799 38.000 0.016 0.000 1.412 159 I HN 0.077 nan 8.210 nan 0.000 0.513 160 A N 4.663 127.484 122.820 0.001 0.000 2.406 160 A HA 0.507 4.826 4.320 -0.002 0.000 0.243 160 A C 0.855 178.440 177.584 0.003 0.000 1.082 160 A CA -0.027 52.009 52.037 -0.003 0.000 0.786 160 A CB -0.138 18.863 19.000 0.001 0.000 1.029 160 A HN 0.910 nan 8.150 nan 0.000 0.495 161 G N -0.795 108.007 108.800 0.002 0.000 2.353 161 G HA2 0.495 4.454 3.960 -0.002 0.000 0.239 161 G HA3 0.495 4.454 3.960 -0.002 0.000 0.239 161 G C 1.215 176.120 174.900 0.009 0.000 1.295 161 G CA 0.551 45.656 45.100 0.008 0.000 0.884 161 G HN 2.337 nan 8.290 nan 0.000 0.537 162 G N 1.903 110.713 108.800 0.016 0.000 2.168 162 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.257 162 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.257 162 G C 1.184 176.102 174.900 0.029 0.000 0.997 162 G CA 0.625 45.735 45.100 0.017 0.000 0.708 162 G HN 0.715 nan 8.290 nan 0.000 0.520 163 R N -0.763 119.757 120.500 0.033 0.000 2.509 163 R HA 0.404 4.743 4.340 -0.002 0.000 0.297 163 R C 1.587 177.920 176.300 0.054 0.000 0.951 163 R CA 0.928 57.051 56.100 0.040 0.000 1.103 163 R CB 0.712 31.031 30.300 0.032 0.000 1.283 163 R HN 1.308 nan 8.270 nan 0.000 0.534 164 G N -0.045 108.788 108.800 0.055 0.000 2.240 164 G HA2 -0.134 3.825 3.960 -0.002 0.000 0.181 164 G HA3 -0.134 3.825 3.960 -0.002 0.000 0.181 164 G C 0.774 175.691 174.900 0.028 0.000 1.028 164 G CA 0.110 45.251 45.100 0.067 0.000 0.760 164 G HN 0.261 nan 8.290 nan 0.000 0.508 165 A N -0.090 122.738 122.820 0.012 0.000 1.897 165 A HA 0.335 4.654 4.320 -0.002 0.000 0.215 165 A C 2.488 180.066 177.584 -0.009 0.000 1.181 165 A CA 2.392 54.418 52.037 -0.019 0.000 0.620 165 A CB -0.344 18.654 19.000 -0.003 0.000 0.821 165 A HN 0.973 nan 8.150 nan 0.000 0.443 166 V N 0.217 120.146 119.914 0.025 0.000 2.358 166 V HA -0.223 3.896 4.120 -0.002 0.000 0.246 166 V C 2.642 178.760 176.094 0.040 0.000 1.047 166 V CA 2.255 64.576 62.300 0.035 0.000 1.035 166 V CB -0.849 31.007 31.823 0.055 0.000 0.658 166 V HN 0.650 nan 8.190 nan 0.000 0.452 167 R N 1.002 121.538 120.500 0.060 0.000 2.083 167 R HA -0.222 4.117 4.340 -0.002 0.000 0.237 167 R C 2.227 178.565 176.300 0.064 0.000 1.137 167 R CA 2.308 58.467 56.100 0.100 0.000 0.951 167 R CB -0.733 29.654 30.300 0.145 0.000 0.851 167 R HN 0.648 nan 8.270 nan 0.000 0.434 168 E N -0.631 119.519 120.200 -0.084 0.000 2.070 168 E HA -0.177 4.172 4.350 -0.002 0.000 0.197 168 E C 1.746 178.263 176.600 -0.139 0.000 1.004 168 E CA 1.912 58.084 56.400 -0.380 0.000 0.805 168 E CB 0.018 29.307 29.700 -0.685 0.000 0.744 168 E HN 0.250 nan 8.360 nan 0.000 0.451 169 V N 0.462 120.345 119.914 -0.051 0.000 2.343 169 V HA -0.324 3.795 4.120 -0.002 0.000 0.247 169 V C 2.580 178.673 176.094 -0.002 0.000 1.051 169 V CA 1.653 63.944 62.300 -0.015 0.000 1.036 169 V CB -0.569 31.268 31.823 0.023 0.000 0.654 169 V HN 0.536 nan 8.190 nan 0.000 0.451 170 C N 0.316 119.632 119.300 0.027 0.000 2.413 170 C HA -0.170 4.289 4.460 -0.002 0.000 0.276 170 C C 2.542 177.569 174.990 0.062 0.000 1.248 170 C CA 1.034 60.079 59.018 0.045 0.000 1.742 170 C CB -1.082 26.697 27.740 0.066 0.000 2.017 170 C HN 0.600 nan 8.230 nan 0.000 0.481 171 D N 0.391 120.853 120.400 0.102 0.000 2.144 171 D HA -0.087 4.552 4.640 -0.002 0.000 0.200 171 D C 1.898 178.253 176.300 0.091 0.000 0.978 171 D CA 0.780 54.864 54.000 0.141 0.000 0.833 171 D CB -0.493 40.475 40.800 0.280 0.000 0.961 171 D HN 0.352 nan 8.370 nan 0.000 0.470 172 L N 0.491 121.738 121.223 0.039 0.000 2.056 172 L HA -0.063 4.276 4.340 -0.002 0.000 0.207 172 L C 2.147 178.996 176.870 -0.036 0.000 1.078 172 L CA 1.226 56.046 54.840 -0.033 0.000 0.749 172 L CB -0.304 41.656 42.059 -0.166 0.000 0.901 172 L HN -0.017 nan 8.230 nan 0.000 0.433 173 L N -1.499 119.711 121.223 -0.022 0.000 2.093 173 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 173 L C 2.440 179.311 176.870 0.002 0.000 1.085 173 L CA 1.016 55.848 54.840 -0.013 0.000 0.755 173 L CB -0.547 41.509 42.059 -0.004 0.000 0.904 173 L HN 0.284 nan 8.230 nan 0.000 0.435 174 L N -0.641 120.592 121.223 0.017 0.000 2.056 174 L HA -0.216 4.123 4.340 -0.002 0.000 0.207 174 L C 2.544 179.427 176.870 0.021 0.000 1.078 174 L CA 0.779 55.632 54.840 0.023 0.000 0.749 174 L CB -0.407 41.675 42.059 0.038 0.000 0.901 174 L HN 0.221 nan 8.230 nan 0.000 0.433 175 L N 0.144 121.382 121.223 0.025 0.000 2.046 175 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 175 L C 2.586 179.462 176.870 0.009 0.000 1.077 175 L CA 1.958 56.811 54.840 0.021 0.000 0.747 175 L CB -0.591 41.485 42.059 0.029 0.000 0.896 175 L HN 0.146 nan 8.230 nan 0.000 0.432 176 A N -1.310 121.509 122.820 -0.001 0.000 1.969 176 A HA -0.197 4.121 4.320 -0.002 0.000 0.218 176 A C 2.110 179.693 177.584 -0.001 0.000 1.169 176 A CA 1.643 53.676 52.037 -0.006 0.000 0.635 176 A CB -0.444 18.545 19.000 -0.019 0.000 0.810 176 A HN 0.675 nan 8.150 nan 0.000 0.445 177 Q N -1.453 118.348 119.800 0.002 0.000 2.360 177 Q HA 0.298 4.637 4.340 -0.002 0.000 0.202 177 Q C 0.672 176.676 176.000 0.005 0.000 0.915 177 Q CA 0.214 56.019 55.803 0.003 0.000 0.943 177 Q CB 0.308 29.047 28.738 0.003 0.000 1.064 177 Q HN 0.812 nan 8.270 nan 0.000 0.511 178 G N 1.981 110.785 108.800 0.007 0.000 2.289 178 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.280 178 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.280 178 G C 0.270 175.176 174.900 0.011 0.000 1.089 178 G CA 0.504 45.609 45.100 0.009 0.000 0.939 178 G HN 0.334 nan 8.290 nan 0.000 0.499 179 K N -1.227 119.181 120.400 0.014 0.000 2.521 179 K HA 0.287 4.606 4.320 -0.002 0.000 0.213 179 K C 2.062 178.676 176.600 0.023 0.000 1.223 179 K CA 0.024 56.319 56.287 0.015 0.000 1.013 179 K CB 0.331 32.837 32.500 0.010 0.000 1.017 179 K HN 0.233 nan 8.250 nan 0.000 0.591 180 L N 2.110 123.351 121.223 0.030 0.000 2.012 180 L HA -0.205 4.134 4.340 -0.002 0.000 0.210 180 L C 1.155 178.055 176.870 0.049 0.000 1.073 180 L CA 2.159 57.027 54.840 0.046 0.000 0.748 180 L CB -0.147 41.940 42.059 0.047 0.000 0.891 180 L HN 0.084 nan 8.230 nan 0.000 0.431 181 D N -0.138 120.283 120.400 0.036 0.000 2.149 181 D HA -0.096 4.543 4.640 -0.002 0.000 0.201 181 D C 2.300 178.620 176.300 0.034 0.000 0.972 181 D CA 1.443 55.463 54.000 0.034 0.000 0.835 181 D CB -0.224 40.589 40.800 0.023 0.000 0.966 181 D HN 0.620 nan 8.370 nan 0.000 0.476 182 E N 0.937 121.153 120.200 0.026 0.000 2.274 182 E HA 0.228 4.577 4.350 -0.002 0.000 0.194 182 E C 1.182 177.793 176.600 0.019 0.000 0.996 182 E CA 0.708 57.120 56.400 0.020 0.000 0.840 182 E CB -0.606 29.101 29.700 0.012 0.000 0.772 182 E HN 0.378 nan 8.360 nan 0.000 0.491 183 A N 0.087 122.921 122.820 0.024 0.000 2.540 183 A HA 0.531 4.850 4.320 -0.002 0.000 0.239 183 A C 0.571 178.157 177.584 0.003 0.000 1.061 183 A CA 0.687 52.728 52.037 0.008 0.000 0.758 183 A CB -0.227 18.784 19.000 0.018 0.000 0.991 183 A HN 0.861 nan 8.150 nan 0.000 0.502 184 K N 1.501 121.870 120.400 -0.052 0.000 2.426 184 K HA 0.710 5.029 4.320 -0.002 0.000 0.254 184 K C -0.069 176.397 176.600 -0.223 0.000 0.936 184 K CA -0.065 56.176 56.287 -0.077 0.000 0.801 184 K CB 1.803 34.282 32.500 -0.035 0.000 1.139 184 K HN 2.086 nan 8.250 nan 0.000 0.424 185 G N 0.350 108.896 108.800 -0.423 0.000 2.766 185 G HA2 0.579 4.538 3.960 -0.002 0.000 0.288 185 G HA3 0.579 4.538 3.960 -0.002 0.000 0.288 185 G C -1.482 173.177 174.900 -0.402 0.000 1.408 185 G CA -0.533 44.166 45.100 -0.669 0.000 0.852 185 G HN 0.536 nan 8.290 nan 0.000 0.487 186 Q N -0.082 119.574 119.800 -0.240 0.000 2.333 186 Q HA 0.524 4.863 4.340 -0.002 0.000 0.268 186 Q C -0.058 176.050 176.000 0.179 0.000 1.007 186 Q CA -0.461 55.358 55.803 0.027 0.000 0.810 186 Q CB 2.033 30.769 28.738 -0.003 0.000 1.264 186 Q HN 0.423 nan 8.270 nan 0.000 0.452 187 S N 4.078 119.976 115.700 0.330 0.000 4.051 187 S HA 0.287 4.756 4.470 -0.002 0.000 0.215 187 S C -0.032 174.648 174.600 0.132 0.000 1.289 187 S CA -0.273 58.090 58.200 0.271 0.000 0.907 187 S CB -1.097 62.199 63.200 0.160 0.000 1.603 187 S HN 0.553 nan 8.310 nan 0.000 0.453 188 I N 0.000 120.633 120.570 0.106 0.000 2.984 188 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 188 I CA 0.000 61.333 61.300 0.056 0.000 1.566 188 I CB 0.000 38.016 38.000 0.026 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494