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 3ggj_1_A DATA FIRST_RESID 4 DATA SEQUENCE SPGVVISDDE PGYDLDLFCI PNHYAEDLER VFIPHGLIMD RTERLARDVM DATA SEQUENCE KEMGGHHIVA LCVLKGGYKF FADLLDYIKA LNRNSDRSIP MTVDFIRLKS DATA SEQUENCE YCNDQSTGDI KVIGGDDLST LTGKNVLIVE DIIDTGKTMQ TLLSLVRQYN DATA SEQUENCE PKMVKVASLL VKRTPRSVGY KPDFVGFEIP DKFVVGYALD YNEYFRDLNH DATA SEQUENCE VCVISETGKA KYKA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.557 174.600 -0.073 0.000 1.055 4 S CA 0.000 58.161 58.200 -0.064 0.000 1.107 4 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 5 P HA 0.439 nan 4.420 nan 0.000 0.254 5 P C 0.818 178.079 177.300 -0.065 0.000 1.620 5 P CA 0.647 63.708 63.100 -0.066 0.000 1.050 5 P CB -0.167 31.499 31.700 -0.057 0.000 1.539 6 G N 0.173 108.926 108.800 -0.080 0.000 2.642 6 G HA2 -0.213 3.748 3.960 0.001 0.000 0.231 6 G HA3 -0.213 3.748 3.960 0.001 0.000 0.231 6 G C -0.652 174.174 174.900 -0.124 0.000 1.338 6 G CA -0.476 44.551 45.100 -0.122 0.000 0.883 6 G HN 0.107 nan 8.290 nan 0.000 0.570 7 V N 0.833 120.630 119.914 -0.194 0.000 2.403 7 V HA 0.323 4.444 4.120 0.001 0.000 0.265 7 V C 1.056 177.158 176.094 0.013 0.000 1.034 7 V CA -0.082 62.163 62.300 -0.092 0.000 1.036 7 V CB 0.779 32.544 31.823 -0.096 0.000 1.032 7 V HN 0.799 nan 8.190 nan 0.000 0.478 8 V N 7.650 127.556 119.914 -0.014 0.000 2.427 8 V HA 0.261 4.381 4.120 0.001 0.000 0.268 8 V C 0.270 176.339 176.094 -0.041 0.000 1.046 8 V CA -0.050 62.236 62.300 -0.023 0.000 0.970 8 V CB 0.654 32.453 31.823 -0.041 0.000 1.001 8 V HN 0.618 nan 8.190 nan 0.000 0.476 9 I N 4.291 124.817 120.570 -0.074 0.000 2.315 9 I HA 0.250 4.421 4.170 0.001 0.000 0.291 9 I C 0.826 176.811 176.117 -0.221 0.000 1.006 9 I CA 0.302 61.489 61.300 -0.189 0.000 1.265 9 I CB 1.298 39.105 38.000 -0.321 0.000 1.387 9 I HN 0.535 nan 8.210 nan 0.000 0.475 10 S N 4.065 119.643 115.700 -0.203 0.000 2.593 10 S HA 0.038 4.508 4.470 0.001 0.000 0.269 10 S C 0.926 175.425 174.600 -0.170 0.000 1.334 10 S CA -0.551 57.556 58.200 -0.154 0.000 1.015 10 S CB 0.768 63.897 63.200 -0.118 0.000 0.912 10 S HN 0.575 nan 8.310 nan 0.000 0.541 11 D N 1.156 121.492 120.400 -0.107 0.000 2.219 11 D HA -0.078 4.562 4.640 0.001 0.000 0.205 11 D C 1.180 177.439 176.300 -0.068 0.000 0.970 11 D CA 0.769 54.724 54.000 -0.075 0.000 0.851 11 D CB -0.105 40.670 40.800 -0.042 0.000 0.943 11 D HN 0.510 nan 8.370 nan 0.000 0.488 12 D N 0.975 121.332 120.400 -0.072 0.000 1.740 12 D HA -0.146 4.494 4.640 0.001 0.000 0.295 12 D C 0.534 176.797 176.300 -0.062 0.000 1.251 12 D CA 1.674 55.639 54.000 -0.058 0.000 1.068 12 D CB -0.131 40.633 40.800 -0.058 0.000 1.835 12 D HN 0.141 nan 8.370 nan 0.000 0.619 13 E N 0.061 120.215 120.200 -0.077 0.000 2.052 13 E HA 0.283 4.634 4.350 0.001 0.000 0.283 13 E C -1.834 174.685 176.600 -0.135 0.000 1.071 13 E CA -1.247 55.105 56.400 -0.081 0.000 0.851 13 E CB 0.145 29.800 29.700 -0.075 0.000 1.066 13 E HN 0.203 nan 8.360 nan 0.000 0.396 14 P HA -0.088 nan 4.420 nan 0.000 0.212 14 P C 1.141 178.258 177.300 -0.305 0.000 0.907 14 P CA 1.878 64.893 63.100 -0.141 0.000 0.993 14 P CB 0.192 31.954 31.700 0.103 0.000 0.646 15 G N -3.346 105.382 108.800 -0.120 0.000 3.088 15 G HA2 0.436 4.397 3.960 0.001 0.000 0.197 15 G HA3 0.436 4.397 3.960 0.001 0.000 0.197 15 G C -1.254 173.381 174.900 -0.441 0.000 1.611 15 G CA -0.079 44.849 45.100 -0.286 0.000 0.771 15 G HN 0.189 nan 8.290 nan 0.000 0.789 16 Y N 0.830 121.219 120.300 0.148 0.000 2.425 16 Y HA 0.436 4.987 4.550 0.001 0.000 0.344 16 Y C -0.372 175.619 175.900 0.153 0.000 0.969 16 Y CA -1.161 57.038 58.100 0.165 0.000 1.052 16 Y CB 1.743 40.360 38.460 0.262 0.000 1.215 16 Y HN 0.246 nan 8.280 nan 0.000 0.451 17 D N 2.365 122.932 120.400 0.278 0.000 2.472 17 D HA -0.004 4.637 4.640 0.001 0.000 0.237 17 D C 1.066 177.488 176.300 0.202 0.000 1.141 17 D CA 0.633 54.742 54.000 0.182 0.000 0.875 17 D CB 1.114 41.988 40.800 0.124 0.000 1.192 17 D HN 0.690 nan 8.370 nan 0.000 0.450 18 L N 2.457 123.770 121.223 0.150 0.000 2.083 18 L HA -0.191 4.149 4.340 0.001 0.000 0.209 18 L C 1.607 178.556 176.870 0.131 0.000 1.083 18 L CA 0.950 55.880 54.840 0.151 0.000 0.752 18 L CB -0.257 41.872 42.059 0.116 0.000 0.899 18 L HN 0.420 nan 8.230 nan 0.000 0.433 19 D N -0.062 120.387 120.400 0.082 0.000 2.363 19 D HA -0.074 4.567 4.640 0.001 0.000 0.220 19 D C 2.241 178.530 176.300 -0.018 0.000 0.994 19 D CA 0.624 54.647 54.000 0.039 0.000 0.890 19 D CB 0.021 40.834 40.800 0.021 0.000 0.906 19 D HN 0.369 nan 8.370 nan 0.000 0.530 20 L N -0.778 120.423 121.223 -0.037 0.000 2.156 20 L HA 0.009 4.350 4.340 0.001 0.000 0.208 20 L C 0.597 177.116 176.870 -0.584 0.000 1.095 20 L CA 0.766 55.436 54.840 -0.283 0.000 0.770 20 L CB -0.086 41.804 42.059 -0.282 0.000 0.914 20 L HN -0.108 nan 8.230 nan 0.000 0.439 21 F N -1.482 118.438 119.950 -0.050 0.000 2.557 21 F HA 0.490 5.018 4.527 0.002 0.000 0.336 21 F C 0.726 176.543 175.800 0.027 0.000 1.058 21 F CA -1.280 56.676 58.000 -0.073 0.000 0.988 21 F CB 0.390 39.238 39.000 -0.253 0.000 1.275 21 F HN -0.239 nan 8.300 nan 0.000 0.488 22 C N 3.280 122.761 119.300 0.302 0.000 2.373 22 C HA 0.763 5.224 4.460 0.001 0.000 0.354 22 C C 0.069 175.246 174.990 0.313 0.000 1.249 22 C CA -0.409 58.752 59.018 0.239 0.000 1.784 22 C CB -1.231 26.622 27.740 0.189 0.000 2.408 22 C HN 0.683 nan 8.230 nan 0.000 0.542 23 I N 3.878 124.574 120.570 0.210 0.000 2.647 23 I HA 0.745 4.915 4.170 0.001 0.000 0.295 23 I C -2.690 173.480 176.117 0.088 0.000 1.078 23 I CA -2.047 59.375 61.300 0.203 0.000 1.048 23 I CB 2.068 40.223 38.000 0.259 0.000 1.239 23 I HN 0.475 nan 8.210 nan 0.000 0.421 24 P HA 0.196 nan 4.420 nan 0.000 0.265 24 P C -0.009 177.123 177.300 -0.280 0.000 1.193 24 P CA -0.117 62.842 63.100 -0.236 0.000 0.765 24 P CB 0.444 31.847 31.700 -0.495 0.000 0.823 25 N N 1.639 120.170 118.700 -0.282 0.000 2.149 25 N HA -0.194 4.546 4.740 0.001 0.000 0.188 25 N C 1.386 176.808 175.510 -0.147 0.000 1.019 25 N CA 1.465 54.424 53.050 -0.152 0.000 0.857 25 N CB -0.734 37.698 38.487 -0.091 0.000 0.997 25 N HN 0.675 nan 8.380 nan 0.000 0.426 26 H N -1.953 117.017 119.070 -0.167 0.000 2.561 26 H HA 0.006 4.562 4.556 0.001 0.000 0.278 26 H C 0.455 175.677 175.328 -0.176 0.000 1.014 26 H CA 0.819 56.733 56.048 -0.224 0.000 1.211 26 H CB -0.583 28.990 29.762 -0.316 0.000 1.365 26 H HN 0.269 nan 8.280 nan 0.000 0.594 27 Y N -0.178 120.251 120.300 0.215 0.000 2.467 27 Y HA 0.546 5.097 4.550 0.001 0.000 0.250 27 Y C 2.263 178.283 175.900 0.200 0.000 1.155 27 Y CA -0.404 57.874 58.100 0.296 0.000 1.249 27 Y CB -0.122 38.573 38.460 0.391 0.000 1.146 27 Y HN 0.381 nan 8.280 nan 0.000 0.524 28 A N 0.342 123.293 122.820 0.218 0.000 2.054 28 A HA -0.292 4.029 4.320 0.001 0.000 0.223 28 A C 1.978 179.649 177.584 0.145 0.000 1.169 28 A CA 2.516 54.643 52.037 0.150 0.000 0.655 28 A CB -0.282 18.769 19.000 0.085 0.000 0.812 28 A HN 0.423 nan 8.150 nan 0.000 0.462 29 E N -1.276 119.023 120.200 0.165 0.000 2.490 29 E HA 0.045 4.396 4.350 0.001 0.000 0.209 29 E C 0.329 177.009 176.600 0.133 0.000 0.971 29 E CA 0.268 56.737 56.400 0.116 0.000 0.988 29 E CB 0.396 30.142 29.700 0.077 0.000 1.029 29 E HN 0.477 nan 8.360 nan 0.000 0.496 30 D N 0.015 120.561 120.400 0.244 0.000 2.363 30 D HA 0.147 4.787 4.640 0.001 0.000 0.214 30 D C 0.000 176.414 176.300 0.190 0.000 1.093 30 D CA 0.254 54.429 54.000 0.293 0.000 0.837 30 D CB 0.791 41.978 40.800 0.645 0.000 0.948 30 D HN 0.197 nan 8.370 nan 0.000 0.507 31 L N -0.386 120.905 121.223 0.112 0.000 2.350 31 L HA 0.404 4.744 4.340 0.001 0.000 0.260 31 L C 1.092 177.956 176.870 -0.011 0.000 1.015 31 L CA -0.831 54.008 54.840 -0.001 0.000 0.821 31 L CB 2.425 44.489 42.059 0.007 0.000 1.370 31 L HN -0.349 nan 8.230 nan 0.000 0.416 32 E N 0.202 120.363 120.200 -0.064 0.000 2.075 32 E HA 0.263 4.614 4.350 0.001 0.000 0.193 32 E C 0.009 176.597 176.600 -0.020 0.000 0.950 32 E CA 0.220 56.596 56.400 -0.041 0.000 0.859 32 E CB 0.641 30.303 29.700 -0.064 0.000 0.846 32 E HN 0.383 nan 8.360 nan 0.000 0.467 33 R N 0.501 120.957 120.500 -0.073 0.000 2.837 33 R HA 0.455 4.795 4.340 0.001 0.000 0.271 33 R C -1.142 175.130 176.300 -0.046 0.000 0.993 33 R CA -0.719 55.380 56.100 -0.002 0.000 0.931 33 R CB 2.318 32.668 30.300 0.085 0.000 1.206 33 R HN -0.042 nan 8.270 nan 0.000 0.474 34 V N 3.157 123.128 119.914 0.095 0.000 2.432 34 V HA 0.139 4.260 4.120 0.001 0.000 0.275 34 V C 0.622 176.889 176.094 0.288 0.000 1.043 34 V CA 0.036 62.392 62.300 0.094 0.000 0.925 34 V CB 0.710 32.569 31.823 0.060 0.000 0.985 34 V HN 0.642 nan 8.190 nan 0.000 0.466 35 F N 4.072 123.991 119.950 -0.051 0.000 2.220 35 F HA 0.360 4.887 4.527 0.000 0.000 0.290 35 F C 0.997 176.745 175.800 -0.087 0.000 1.080 35 F CA 0.581 58.523 58.000 -0.097 0.000 1.318 35 F CB 0.175 39.084 39.000 -0.153 0.000 1.063 35 F HN 0.291 nan 8.300 nan 0.000 0.498 36 I N 0.305 120.885 120.570 0.016 0.000 2.542 36 I HA 0.265 4.435 4.170 0.001 0.000 0.278 36 I C -2.710 173.263 176.117 -0.240 0.000 1.069 36 I CA -2.026 59.150 61.300 -0.206 0.000 1.100 36 I CB 1.613 39.289 38.000 -0.541 0.000 1.204 36 I HN -0.276 nan 8.210 nan 0.000 0.470 37 P HA -0.070 nan 4.420 nan 0.000 0.266 37 P C 0.705 177.970 177.300 -0.058 0.000 1.193 37 P CA 0.395 63.190 63.100 -0.508 0.000 0.770 37 P CB 0.572 31.688 31.700 -0.973 0.000 0.836 38 H N 2.538 121.763 119.070 0.258 0.000 2.319 38 H HA -0.186 4.370 4.556 0.000 0.000 0.297 38 H C 2.045 177.407 175.328 0.057 0.000 1.097 38 H CA 2.689 58.821 56.048 0.141 0.000 1.285 38 H CB -0.752 29.122 29.762 0.187 0.000 1.368 38 H HN 0.540 nan 8.280 nan 0.000 0.495 39 G N 0.551 109.405 108.800 0.091 0.000 2.432 39 G HA2 -0.233 3.727 3.960 0.001 0.000 0.219 39 G HA3 -0.233 3.727 3.960 0.001 0.000 0.219 39 G C 1.822 176.705 174.900 -0.027 0.000 1.135 39 G CA 0.726 45.847 45.100 0.036 0.000 0.767 39 G HN 0.470 nan 8.290 nan 0.000 0.550 40 L N -0.082 121.114 121.223 -0.045 0.000 2.093 40 L HA 0.039 4.379 4.340 0.001 0.000 0.208 40 L C 2.798 179.722 176.870 0.089 0.000 1.085 40 L CA 0.882 55.733 54.840 0.018 0.000 0.755 40 L CB -0.164 41.893 42.059 -0.003 0.000 0.904 40 L HN 0.238 nan 8.230 nan 0.000 0.435 41 I N -0.868 119.664 120.570 -0.064 0.000 2.226 41 I HA -0.335 3.835 4.170 0.001 0.000 0.245 41 I C 2.575 178.667 176.117 -0.042 0.000 1.100 41 I CA 0.971 62.230 61.300 -0.068 0.000 1.374 41 I CB -0.223 37.452 38.000 -0.541 0.000 1.057 41 I HN 0.254 nan 8.210 nan 0.000 0.413 42 M N 0.023 119.543 119.600 -0.133 0.000 2.080 42 M HA -0.230 4.250 4.480 0.001 0.000 0.260 42 M C 1.952 178.231 176.300 -0.036 0.000 1.068 42 M CA 1.847 57.168 55.300 0.034 0.000 1.109 42 M CB -1.360 31.275 32.600 0.059 0.000 1.342 42 M HN 0.192 nan 8.290 nan 0.000 0.405 43 D N -0.293 120.082 120.400 -0.042 0.000 2.104 43 D HA -0.165 4.475 4.640 0.001 0.000 0.194 43 D C 2.113 178.318 176.300 -0.158 0.000 0.994 43 D CA 1.240 55.184 54.000 -0.093 0.000 0.830 43 D CB -0.327 40.456 40.800 -0.028 0.000 0.959 43 D HN 0.148 nan 8.370 nan 0.000 0.452 44 R N 0.478 120.917 120.500 -0.103 0.000 2.081 44 R HA -0.058 4.282 4.340 0.001 0.000 0.235 44 R C 2.057 178.244 176.300 -0.188 0.000 1.131 44 R CA 1.666 57.649 56.100 -0.194 0.000 0.960 44 R CB -0.950 29.123 30.300 -0.378 0.000 0.856 44 R HN 0.066 nan 8.270 nan 0.000 0.436 45 T N 0.401 114.881 114.554 -0.123 0.000 2.867 45 T HA -0.125 4.225 4.350 0.001 0.000 0.268 45 T C 1.489 175.955 174.700 -0.391 0.000 1.057 45 T CA 1.441 63.495 62.100 -0.076 0.000 1.136 45 T CB -0.203 68.762 68.868 0.162 0.000 0.874 45 T HN 0.481 nan 8.240 nan 0.000 0.466 46 E N 0.712 120.414 120.200 -0.830 0.000 2.077 46 E HA -0.225 4.125 4.350 0.001 0.000 0.193 46 E C 2.393 178.731 176.600 -0.437 0.000 0.989 46 E CA 1.013 56.782 56.400 -1.051 0.000 0.800 46 E CB 0.021 29.134 29.700 -0.979 0.000 0.746 46 E HN 0.085 nan 8.360 nan 0.000 0.452 47 R N 0.782 121.100 120.500 -0.303 0.000 2.066 47 R HA -0.046 4.294 4.340 0.001 0.000 0.232 47 R C 2.340 178.550 176.300 -0.151 0.000 1.131 47 R CA 1.332 57.321 56.100 -0.185 0.000 0.955 47 R CB -0.845 29.364 30.300 -0.150 0.000 0.851 47 R HN 0.280 nan 8.270 nan 0.000 0.432 48 L N 0.030 121.165 121.223 -0.146 0.000 2.021 48 L HA -0.230 4.110 4.340 0.001 0.000 0.215 48 L C 2.462 179.210 176.870 -0.203 0.000 1.074 48 L CA 1.768 56.535 54.840 -0.121 0.000 0.760 48 L CB -0.864 41.169 42.059 -0.044 0.000 0.889 48 L HN 0.338 nan 8.230 nan 0.000 0.433 49 A N -0.496 122.209 122.820 -0.192 0.000 1.940 49 A HA -0.237 4.084 4.320 0.001 0.000 0.219 49 A C 2.456 179.946 177.584 -0.157 0.000 1.176 49 A CA 1.539 53.469 52.037 -0.178 0.000 0.631 49 A CB -0.539 18.402 19.000 -0.097 0.000 0.814 49 A HN 0.254 nan 8.150 nan 0.000 0.446 50 R N 0.100 120.521 120.500 -0.132 0.000 2.073 50 R HA -0.138 4.202 4.340 0.001 0.000 0.234 50 R C 1.421 177.672 176.300 -0.082 0.000 1.134 50 R CA 1.902 57.947 56.100 -0.091 0.000 0.952 50 R CB -0.789 29.464 30.300 -0.078 0.000 0.850 50 R HN 0.518 nan 8.270 nan 0.000 0.433 51 D N -0.025 120.324 120.400 -0.085 0.000 2.149 51 D HA -0.124 4.517 4.640 0.001 0.000 0.198 51 D C 1.970 178.217 176.300 -0.088 0.000 0.990 51 D CA 1.047 55.036 54.000 -0.019 0.000 0.839 51 D CB -0.084 40.760 40.800 0.074 0.000 0.948 51 D HN 0.065 nan 8.370 nan 0.000 0.460 52 V N 0.932 120.637 119.914 -0.347 0.000 2.343 52 V HA -0.221 3.899 4.120 0.001 0.000 0.247 52 V C 2.332 178.324 176.094 -0.170 0.000 1.051 52 V CA 1.146 63.169 62.300 -0.462 0.000 1.036 52 V CB -0.303 31.212 31.823 -0.514 0.000 0.654 52 V HN 0.178 nan 8.190 nan 0.000 0.451 53 M N -0.301 119.227 119.600 -0.119 0.000 2.319 53 M HA -0.071 4.409 4.480 0.001 0.000 0.265 53 M C 2.065 178.355 176.300 -0.016 0.000 1.068 53 M CA 1.359 56.625 55.300 -0.057 0.000 1.118 53 M CB -1.201 31.369 32.600 -0.050 0.000 1.395 53 M HN 0.330 nan 8.290 nan 0.000 0.435 54 K N 0.570 120.966 120.400 -0.006 0.000 2.026 54 K HA -0.147 4.174 4.320 0.001 0.000 0.208 54 K C 1.716 178.339 176.600 0.038 0.000 1.048 54 K CA 1.497 57.797 56.287 0.021 0.000 0.929 54 K CB 0.110 32.628 32.500 0.030 0.000 0.713 54 K HN 0.333 nan 8.250 nan 0.000 0.439 55 E N -0.977 119.263 120.200 0.067 0.000 2.385 55 E HA 0.029 4.379 4.350 0.001 0.000 0.194 55 E C 1.243 177.862 176.600 0.032 0.000 1.013 55 E CA 0.627 57.072 56.400 0.074 0.000 0.866 55 E CB 0.364 30.159 29.700 0.158 0.000 0.832 55 E HN 0.341 nan 8.360 nan 0.000 0.500 56 M N -0.739 118.874 119.600 0.022 0.000 2.260 56 M HA 0.193 4.673 4.480 0.001 0.000 0.326 56 M C 0.977 177.292 176.300 0.026 0.000 0.930 56 M CA -0.303 54.996 55.300 -0.003 0.000 1.051 56 M CB 1.370 33.972 32.600 0.004 0.000 1.748 56 M HN -0.074 nan 8.290 nan 0.000 0.606 57 G N 0.195 109.012 108.800 0.029 0.000 2.647 57 G HA2 0.322 4.282 3.960 0.001 0.000 0.234 57 G HA3 0.322 4.282 3.960 0.001 0.000 0.234 57 G C 1.045 176.009 174.900 0.106 0.000 1.252 57 G CA 0.520 45.646 45.100 0.043 0.000 0.846 57 G HN 0.562 nan 8.290 nan 0.000 0.589 58 G N 0.638 109.487 108.800 0.081 0.000 3.548 58 G HA2 -0.318 3.642 3.960 0.001 0.000 0.224 58 G HA3 -0.318 3.642 3.960 0.001 0.000 0.224 58 G C 0.735 175.691 174.900 0.093 0.000 1.351 58 G CA 0.989 46.139 45.100 0.083 0.000 0.905 58 G HN 1.049 nan 8.290 nan 0.000 0.561 59 H N 0.100 119.189 119.070 0.032 0.000 2.895 59 H HA 0.389 4.945 4.556 0.001 0.000 0.371 59 H C 1.402 176.776 175.328 0.077 0.000 1.219 59 H CA 0.850 56.932 56.048 0.056 0.000 1.431 59 H CB 0.333 30.127 29.762 0.052 0.000 1.414 59 H HN 0.505 nan 8.280 nan 0.000 0.617 60 H N 1.292 120.428 119.070 0.109 0.000 2.254 60 H HA -0.136 4.420 4.556 0.001 0.000 0.294 60 H C 0.240 175.597 175.328 0.049 0.000 1.071 60 H CA 1.716 57.796 56.048 0.053 0.000 1.228 60 H CB -0.286 29.500 29.762 0.040 0.000 1.358 60 H HN 0.604 nan 8.280 nan 0.000 0.495 61 I N -2.193 118.354 120.570 -0.037 0.000 8.706 61 I HA -0.209 3.962 4.170 0.001 0.000 0.126 61 I C -1.688 174.253 176.117 -0.292 0.000 1.859 61 I CA 0.394 61.617 61.300 -0.127 0.000 2.041 61 I CB -0.878 37.067 38.000 -0.090 0.000 3.877 61 I HN 0.057 nan 8.210 nan 0.000 0.170 62 V N 7.242 127.090 119.914 -0.110 0.000 2.357 62 V HA 0.822 4.942 4.120 0.001 0.000 0.284 62 V C 0.976 177.041 176.094 -0.049 0.000 1.018 62 V CA 0.057 62.305 62.300 -0.086 0.000 0.841 62 V CB 1.131 32.956 31.823 0.003 0.000 0.991 62 V HN 1.228 nan 8.190 nan 0.000 0.437 63 A N 5.999 128.788 122.820 -0.052 0.000 2.316 63 A HA 0.682 5.002 4.320 0.001 0.000 0.311 63 A C -0.694 176.929 177.584 0.064 0.000 1.339 63 A CA -0.224 51.837 52.037 0.039 0.000 0.960 63 A CB 0.154 19.157 19.000 0.006 0.000 1.152 63 A HN 0.784 nan 8.150 nan 0.000 0.547 64 L N 4.335 125.570 121.223 0.019 0.000 2.280 64 L HA 0.496 4.837 4.340 0.001 0.000 0.287 64 L C -0.254 176.466 176.870 -0.250 0.000 1.023 64 L CA -0.345 54.409 54.840 -0.142 0.000 0.819 64 L CB 1.092 43.104 42.059 -0.079 0.000 1.212 64 L HN 0.693 nan 8.230 nan 0.000 0.420 65 C N 6.280 125.158 119.300 -0.702 0.000 2.303 65 C HA 0.508 4.968 4.460 0.001 0.000 0.341 65 C C 0.333 175.158 174.990 -0.273 0.000 1.244 65 C CA -0.794 57.741 59.018 -0.805 0.000 1.765 65 C CB -0.244 26.441 27.740 -1.759 0.000 2.379 65 C HN 0.619 nan 8.230 nan 0.000 0.530 66 V N 8.675 128.534 119.914 -0.093 0.000 2.400 66 V HA 0.086 4.207 4.120 0.001 0.000 0.263 66 V C 0.493 176.607 176.094 0.033 0.000 1.026 66 V CA 0.470 62.768 62.300 -0.003 0.000 1.077 66 V CB 0.091 31.941 31.823 0.044 0.000 1.054 66 V HN 0.794 nan 8.190 nan 0.000 0.477 67 L N 6.033 127.276 121.223 0.035 0.000 2.297 67 L HA 0.361 4.701 4.340 0.001 0.000 0.277 67 L C 0.789 177.691 176.870 0.054 0.000 1.040 67 L CA -0.271 54.608 54.840 0.065 0.000 0.867 67 L CB 1.039 43.129 42.059 0.052 0.000 1.244 67 L HN 0.592 nan 8.230 nan 0.000 0.433 68 K N 1.973 122.414 120.400 0.068 0.000 2.139 68 K HA 0.224 4.544 4.320 0.001 0.000 0.217 68 K C 1.518 178.149 176.600 0.051 0.000 1.025 68 K CA 1.189 57.508 56.287 0.054 0.000 0.947 68 K CB -0.145 32.390 32.500 0.059 0.000 0.897 68 K HN 0.617 nan 8.250 nan 0.000 0.457 69 G N -1.017 107.820 108.800 0.061 0.000 2.724 69 G HA2 0.330 4.290 3.960 0.001 0.000 0.205 69 G HA3 0.330 4.290 3.960 0.001 0.000 0.205 69 G C 0.325 175.255 174.900 0.050 0.000 1.112 69 G CA 0.474 45.602 45.100 0.047 0.000 0.793 69 G HN 0.461 nan 8.290 nan 0.000 0.526 70 G N -1.311 107.534 108.800 0.074 0.000 2.687 70 G HA2 0.472 4.432 3.960 0.001 0.000 0.291 70 G HA3 0.472 4.432 3.960 0.001 0.000 0.291 70 G C -0.775 174.231 174.900 0.177 0.000 1.420 70 G CA -0.412 44.729 45.100 0.067 0.000 0.796 70 G HN 0.518 nan 8.290 nan 0.000 0.485 71 Y N -0.991 119.360 120.300 0.085 0.000 2.712 71 Y HA 0.476 5.027 4.550 0.001 0.000 0.250 71 Y C 1.544 177.562 175.900 0.196 0.000 1.101 71 Y CA -0.548 57.662 58.100 0.183 0.000 1.118 71 Y CB 0.377 38.987 38.460 0.250 0.000 1.203 71 Y HN 0.501 nan 8.280 nan 0.000 0.587 72 K N 0.940 121.247 120.400 -0.156 0.000 2.020 72 K HA -0.234 4.086 4.320 0.001 0.000 0.212 72 K C 1.641 178.249 176.600 0.014 0.000 1.050 72 K CA 2.467 58.615 56.287 -0.232 0.000 0.929 72 K CB -0.525 31.707 32.500 -0.448 0.000 0.714 72 K HN 0.420 nan 8.250 nan 0.000 0.443 73 F N 0.557 120.515 119.950 0.013 0.000 2.095 73 F HA -0.171 4.356 4.527 0.000 0.000 0.298 73 F C 1.842 177.834 175.800 0.320 0.000 1.104 73 F CA 1.559 59.741 58.000 0.304 0.000 1.232 73 F CB -0.753 38.480 39.000 0.388 0.000 0.987 73 F HN 0.159 nan 8.300 nan 0.000 0.475 74 F N 1.041 121.028 119.950 0.062 0.000 2.046 74 F HA -0.145 4.382 4.527 0.001 0.000 0.297 74 F C 2.458 178.256 175.800 -0.004 0.000 1.123 74 F CA 1.996 59.975 58.000 -0.034 0.000 1.199 74 F CB -1.219 37.891 39.000 0.183 0.000 0.972 74 F HN 0.025 nan 8.300 nan 0.000 0.474 75 A N 0.031 123.006 122.820 0.257 0.000 1.927 75 A HA -0.286 4.034 4.320 0.001 0.000 0.220 75 A C 1.961 179.507 177.584 -0.062 0.000 1.185 75 A CA 2.409 54.520 52.037 0.123 0.000 0.639 75 A CB -1.167 17.965 19.000 0.219 0.000 0.820 75 A HN 0.524 nan 8.150 nan 0.000 0.451 76 D N -0.625 119.760 120.400 -0.025 0.000 2.137 76 D HA -0.043 4.598 4.640 0.001 0.000 0.202 76 D C 1.929 178.193 176.300 -0.060 0.000 0.970 76 D CA 0.543 54.538 54.000 -0.009 0.000 0.837 76 D CB -0.355 40.578 40.800 0.220 0.000 0.981 76 D HN 0.380 nan 8.370 nan 0.000 0.475 77 L N 0.139 121.218 121.223 -0.240 0.000 2.046 77 L HA -0.161 4.179 4.340 0.001 0.000 0.208 77 L C 2.062 178.792 176.870 -0.235 0.000 1.077 77 L CA 0.904 55.581 54.840 -0.273 0.000 0.747 77 L CB -0.082 41.629 42.059 -0.581 0.000 0.896 77 L HN 0.065 nan 8.230 nan 0.000 0.432 78 L N -0.488 120.507 121.223 -0.379 0.000 2.217 78 L HA -0.189 4.151 4.340 0.001 0.000 0.211 78 L C 1.927 178.663 176.870 -0.223 0.000 1.107 78 L CA 1.055 55.675 54.840 -0.367 0.000 0.783 78 L CB -0.428 41.286 42.059 -0.575 0.000 0.919 78 L HN 0.200 nan 8.230 nan 0.000 0.442 79 D N -1.553 118.723 120.400 -0.206 0.000 2.117 79 D HA -0.188 4.453 4.640 0.001 0.000 0.198 79 D C 2.016 178.202 176.300 -0.191 0.000 0.982 79 D CA 1.325 55.199 54.000 -0.210 0.000 0.828 79 D CB -0.141 40.498 40.800 -0.267 0.000 0.967 79 D HN 0.245 nan 8.370 nan 0.000 0.464 80 Y N 0.634 120.873 120.300 -0.101 0.000 2.242 80 Y HA -0.017 4.533 4.550 0.000 0.000 0.291 80 Y C 2.304 178.143 175.900 -0.102 0.000 1.137 80 Y CA 0.442 58.489 58.100 -0.088 0.000 1.181 80 Y CB -0.384 38.023 38.460 -0.088 0.000 0.989 80 Y HN -0.004 nan 8.280 nan 0.000 0.527 81 I N -0.068 120.509 120.570 0.012 0.000 2.163 81 I HA -0.324 3.846 4.170 0.001 0.000 0.240 81 I C 2.179 178.262 176.117 -0.056 0.000 1.081 81 I CA 1.475 62.741 61.300 -0.056 0.000 1.353 81 I CB -0.387 37.536 38.000 -0.128 0.000 1.054 81 I HN 0.126 nan 8.210 nan 0.000 0.407 82 K N 0.868 121.223 120.400 -0.075 0.000 2.160 82 K HA -0.198 4.123 4.320 0.001 0.000 0.206 82 K C 2.152 178.729 176.600 -0.038 0.000 1.047 82 K CA 1.560 57.809 56.287 -0.063 0.000 0.930 82 K CB -0.270 32.184 32.500 -0.077 0.000 0.720 82 K HN 0.352 nan 8.250 nan 0.000 0.450 83 A N 1.045 123.850 122.820 -0.024 0.000 1.969 83 A HA -0.077 4.244 4.320 0.001 0.000 0.218 83 A C 2.025 179.614 177.584 0.008 0.000 1.169 83 A CA 1.021 53.057 52.037 -0.002 0.000 0.635 83 A CB -0.384 18.632 19.000 0.026 0.000 0.810 83 A HN 0.156 nan 8.150 nan 0.000 0.445 84 L N -0.592 120.635 121.223 0.007 0.000 2.156 84 L HA -0.134 4.206 4.340 0.001 0.000 0.208 84 L C 1.929 178.794 176.870 -0.009 0.000 1.095 84 L CA 1.246 56.086 54.840 -0.001 0.000 0.770 84 L CB -0.501 41.552 42.059 -0.011 0.000 0.914 84 L HN 0.513 nan 8.230 nan 0.000 0.439 85 N N -0.311 118.379 118.700 -0.017 0.000 2.457 85 N HA -0.082 4.659 4.740 0.001 0.000 0.180 85 N C 1.678 177.181 175.510 -0.012 0.000 1.050 85 N CA 0.008 53.047 53.050 -0.017 0.000 0.906 85 N CB 0.085 38.556 38.487 -0.027 0.000 0.968 85 N HN 0.189 nan 8.380 nan 0.000 0.445 86 R N 1.000 121.494 120.500 -0.011 0.000 2.211 86 R HA -0.034 4.307 4.340 0.001 0.000 0.240 86 R C 1.036 177.333 176.300 -0.004 0.000 1.144 86 R CA 1.052 57.147 56.100 -0.007 0.000 0.992 86 R CB 0.038 30.334 30.300 -0.006 0.000 0.869 86 R HN 0.309 nan 8.270 nan 0.000 0.462 87 N N -0.319 118.379 118.700 -0.003 0.000 2.405 87 N HA -0.039 4.701 4.740 0.001 0.000 0.175 87 N C 0.076 175.585 175.510 -0.000 0.000 1.051 87 N CA 0.539 53.588 53.050 -0.001 0.000 0.899 87 N CB 0.211 38.698 38.487 0.001 0.000 1.000 87 N HN 0.104 nan 8.380 nan 0.000 0.451 88 S N 1.028 116.727 115.700 -0.001 0.000 2.552 88 S HA 0.029 4.499 4.470 0.001 0.000 0.289 88 S C 0.600 175.201 174.600 0.001 0.000 1.304 88 S CA -0.324 57.877 58.200 0.001 0.000 1.063 88 S CB 0.952 64.152 63.200 0.001 0.000 0.848 88 S HN 0.014 nan 8.310 nan 0.000 0.499 89 D N 1.796 122.197 120.400 0.001 0.000 2.123 89 D HA -0.035 4.605 4.640 0.001 0.000 0.196 89 D C 0.839 177.139 176.300 0.000 0.000 0.992 89 D CA 1.422 55.422 54.000 0.001 0.000 0.833 89 D CB 0.023 40.824 40.800 0.001 0.000 0.954 89 D HN 0.558 nan 8.370 nan 0.000 0.455 90 R N 0.256 120.756 120.500 0.000 0.000 2.474 90 R HA 0.439 4.779 4.340 0.001 0.000 0.295 90 R C -0.422 175.880 176.300 0.002 0.000 0.980 90 R CA -0.454 55.647 56.100 0.000 0.000 0.934 90 R CB 1.674 31.974 30.300 -0.001 0.000 1.101 90 R HN 0.027 nan 8.270 nan 0.000 0.469 91 S N 3.464 119.165 115.700 0.003 0.000 2.505 91 S HA 0.285 4.755 4.470 0.001 0.000 0.276 91 S C 0.318 174.925 174.600 0.012 0.000 1.274 91 S CA -0.672 57.531 58.200 0.005 0.000 1.053 91 S CB 0.682 63.885 63.200 0.004 0.000 0.919 91 S HN 0.332 nan 8.310 nan 0.000 0.490 92 I N 4.457 125.035 120.570 0.013 0.000 2.312 92 I HA 0.312 4.482 4.170 0.001 0.000 0.290 92 I C -1.942 174.198 176.117 0.039 0.000 1.008 92 I CA -2.679 58.638 61.300 0.029 0.000 1.226 92 I CB 0.260 38.272 38.000 0.020 0.000 1.371 92 I HN 0.464 nan 8.210 nan 0.000 0.468 93 P HA 0.249 nan 4.420 nan 0.000 0.268 93 P C -0.391 176.940 177.300 0.052 0.000 1.204 93 P CA -0.120 63.053 63.100 0.122 0.000 0.768 93 P CB 0.619 32.445 31.700 0.210 0.000 0.842 94 M N 1.926 121.503 119.600 -0.038 0.000 2.190 94 M HA 0.434 4.914 4.480 0.001 0.000 0.312 94 M C 0.055 176.267 176.300 -0.147 0.000 0.990 94 M CA -0.479 54.709 55.300 -0.187 0.000 0.927 94 M CB 0.909 33.429 32.600 -0.134 0.000 1.571 94 M HN 0.296 nan 8.290 nan 0.000 0.427 95 T N 2.999 117.391 114.554 -0.270 0.000 2.744 95 T HA 0.621 4.971 4.350 0.001 0.000 0.291 95 T C -0.272 174.374 174.700 -0.090 0.000 0.957 95 T CA -0.308 61.747 62.100 -0.076 0.000 1.002 95 T CB 0.509 69.427 68.868 0.084 0.000 0.919 95 T HN 0.696 nan 8.240 nan 0.000 0.468 96 V N 5.136 125.014 119.914 -0.060 0.000 2.370 96 V HA 0.456 4.576 4.120 0.001 0.000 0.279 96 V C 0.045 176.042 176.094 -0.161 0.000 1.029 96 V CA -0.581 61.668 62.300 -0.084 0.000 0.870 96 V CB 1.488 33.277 31.823 -0.057 0.000 0.984 96 V HN 0.825 nan 8.190 nan 0.000 0.451 97 D N 2.655 122.885 120.400 -0.284 0.000 2.531 97 D HA 0.605 5.245 4.640 0.001 0.000 0.244 97 D C -1.507 174.376 176.300 -0.694 0.000 1.090 97 D CA -0.269 53.532 54.000 -0.331 0.000 0.989 97 D CB 2.632 43.359 40.800 -0.121 0.000 1.433 97 D HN 0.252 nan 8.370 nan 0.000 0.492 98 F N 0.696 120.541 119.950 -0.176 0.000 2.551 98 F HA 0.528 5.055 4.527 0.000 0.000 0.316 98 F C -0.001 175.701 175.800 -0.164 0.000 1.089 98 F CA -0.916 56.937 58.000 -0.245 0.000 0.915 98 F CB 2.002 40.846 39.000 -0.260 0.000 1.186 98 F HN 0.076 nan 8.300 nan 0.000 0.456 99 I N 3.213 123.794 120.570 0.017 0.000 2.411 99 I HA 0.412 4.582 4.170 0.001 0.000 0.284 99 I C -0.696 175.427 176.117 0.010 0.000 1.012 99 I CA -0.557 60.743 61.300 0.001 0.000 1.119 99 I CB 0.700 38.683 38.000 -0.029 0.000 1.261 99 I HN 0.621 nan 8.210 nan 0.000 0.448 100 R N 7.879 128.383 120.500 0.008 0.000 2.254 100 R HA 0.581 4.921 4.340 0.001 0.000 0.318 100 R C -1.617 174.685 176.300 0.003 0.000 1.031 100 R CA -0.406 55.694 56.100 0.001 0.000 0.905 100 R CB 0.722 31.010 30.300 -0.019 0.000 1.050 100 R HN 0.643 nan 8.270 nan 0.000 0.456 101 L N 4.109 125.338 121.223 0.010 0.000 2.333 101 L HA 0.465 4.805 4.340 0.001 0.000 0.280 101 L C -0.337 176.541 176.870 0.014 0.000 1.004 101 L CA -1.113 53.735 54.840 0.013 0.000 0.820 101 L CB 1.682 43.752 42.059 0.019 0.000 1.247 101 L HN 0.428 nan 8.230 nan 0.000 0.416 102 K N 1.937 122.344 120.400 0.011 0.000 2.143 102 K HA 0.410 4.730 4.320 0.001 0.000 0.272 102 K C -0.347 176.262 176.600 0.016 0.000 1.001 102 K CA -0.316 55.977 56.287 0.011 0.000 0.915 102 K CB 1.327 33.830 32.500 0.006 0.000 1.047 102 K HN 0.600 nan 8.250 nan 0.000 0.458 103 S N 0.847 116.558 115.700 0.018 0.000 2.537 103 S HA 0.684 5.154 4.470 0.001 0.000 0.275 103 S C -0.275 174.337 174.600 0.019 0.000 1.272 103 S CA -0.566 57.648 58.200 0.023 0.000 1.050 103 S CB 0.418 63.636 63.200 0.030 0.000 0.961 103 S HN 0.587 nan 8.310 nan 0.000 0.496 104 Y N -3.220 117.093 120.300 0.022 0.000 2.609 104 Y HA 0.571 5.122 4.550 0.001 0.000 0.342 104 Y C 1.187 177.099 175.900 0.021 0.000 1.058 104 Y CA -1.903 56.208 58.100 0.018 0.000 1.055 104 Y CB 0.035 38.505 38.460 0.016 0.000 1.292 104 Y HN 1.826 nan 8.280 nan 0.000 0.476 105 C N 2.165 121.476 119.300 0.018 0.000 4.092 105 C HA -0.240 4.220 4.460 0.001 0.000 0.297 105 C C 1.389 176.393 174.990 0.023 0.000 1.475 105 C CA 2.002 61.031 59.018 0.019 0.000 2.043 105 C CB -2.853 24.898 27.740 0.019 0.000 1.289 105 C HN 1.736 nan 8.230 nan 0.000 0.755 106 N N -1.203 117.511 118.700 0.024 0.000 3.013 106 N HA -0.218 4.522 4.740 0.001 0.000 0.183 106 N C 0.413 175.950 175.510 0.045 0.000 0.363 106 N CA 2.413 55.481 53.050 0.031 0.000 1.873 106 N CB -0.787 37.717 38.487 0.028 0.000 1.363 106 N HN 1.065 nan 8.380 nan 0.000 0.392 107 D N -1.180 119.249 120.400 0.049 0.000 3.048 107 D HA 0.262 4.903 4.640 0.001 0.000 0.290 107 D C 0.648 176.980 176.300 0.055 0.000 1.667 107 D CA 1.007 55.043 54.000 0.061 0.000 0.835 107 D CB -0.430 40.424 40.800 0.090 0.000 1.438 107 D HN 0.514 nan 8.370 nan 0.000 0.463 108 Q N -0.557 119.268 119.800 0.042 0.000 2.424 108 Q HA 0.290 4.630 4.340 0.001 0.000 0.204 108 Q C 0.716 176.736 176.000 0.033 0.000 0.933 108 Q CA 0.696 56.521 55.803 0.037 0.000 0.929 108 Q CB 0.161 28.916 28.738 0.029 0.000 1.037 108 Q HN 0.111 nan 8.270 nan 0.000 0.511 109 S N 0.011 115.731 115.700 0.032 0.000 2.386 109 S HA 0.230 4.701 4.470 0.001 0.000 0.152 109 S C 0.397 175.014 174.600 0.029 0.000 1.511 109 S CA 0.047 58.264 58.200 0.028 0.000 1.246 109 S CB 0.836 64.049 63.200 0.022 0.000 1.338 109 S HN 0.521 nan 8.310 nan 0.000 0.409 110 T N 0.040 114.614 114.554 0.034 0.000 3.088 110 T HA 0.038 4.389 4.350 0.001 0.000 0.259 110 T C 2.055 176.770 174.700 0.024 0.000 1.122 110 T CA 0.818 62.938 62.100 0.034 0.000 1.095 110 T CB -0.104 68.790 68.868 0.044 0.000 0.930 110 T HN 0.621 nan 8.240 nan 0.000 0.508 111 G N 1.862 110.674 108.800 0.020 0.000 2.470 111 G HA2 -0.085 3.876 3.960 0.001 0.000 0.220 111 G HA3 -0.085 3.876 3.960 0.001 0.000 0.220 111 G C -0.031 174.874 174.900 0.008 0.000 1.121 111 G CA 0.102 45.208 45.100 0.010 0.000 0.766 111 G HN 0.468 nan 8.290 nan 0.000 0.553 112 D N 0.903 121.311 120.400 0.013 0.000 2.374 112 D HA 0.345 4.986 4.640 0.001 0.000 0.240 112 D C 0.700 177.008 176.300 0.014 0.000 1.229 112 D CA -0.191 53.817 54.000 0.013 0.000 0.895 112 D CB 0.814 41.622 40.800 0.014 0.000 1.046 112 D HN 0.448 nan 8.370 nan 0.000 0.498 113 I N -1.371 119.206 120.570 0.012 0.000 2.532 113 I HA 0.366 4.536 4.170 0.001 0.000 0.292 113 I C -0.162 175.963 176.117 0.014 0.000 1.014 113 I CA -0.643 60.665 61.300 0.013 0.000 1.340 113 I CB 1.039 39.045 38.000 0.010 0.000 1.422 113 I HN -0.033 nan 8.210 nan 0.000 0.528 114 K N 5.518 125.927 120.400 0.014 0.000 2.530 114 K HA 0.446 4.766 4.320 0.001 0.000 0.230 114 K C -1.168 175.439 176.600 0.011 0.000 1.002 114 K CA -0.638 55.656 56.287 0.013 0.000 1.014 114 K CB 1.883 34.389 32.500 0.011 0.000 1.286 114 K HN 0.488 nan 8.250 nan 0.000 0.480 115 V N 4.677 124.598 119.914 0.012 0.000 2.555 115 V HA 0.116 4.236 4.120 0.001 0.000 0.286 115 V C 1.203 177.300 176.094 0.004 0.000 1.044 115 V CA 0.309 62.614 62.300 0.008 0.000 1.026 115 V CB 0.734 32.562 31.823 0.009 0.000 0.981 115 V HN 0.678 nan 8.190 nan 0.000 0.480 116 I N 3.100 123.670 120.570 -0.001 0.000 3.345 116 I HA 0.251 4.421 4.170 0.001 0.000 0.258 116 I C 1.854 177.965 176.117 -0.010 0.000 1.134 116 I CA 0.610 61.908 61.300 -0.005 0.000 1.457 116 I CB -0.157 37.838 38.000 -0.008 0.000 1.425 116 I HN 0.729 nan 8.210 nan 0.000 0.461 117 G N 1.421 110.213 108.800 -0.013 0.000 2.985 117 G HA2 0.373 4.333 3.960 0.001 0.000 0.282 117 G HA3 0.373 4.333 3.960 0.001 0.000 0.282 117 G C 0.371 175.264 174.900 -0.012 0.000 0.791 117 G CA -0.049 45.042 45.100 -0.015 0.000 1.934 117 G HN 0.437 nan 8.290 nan 0.000 0.563 118 G N 2.268 111.057 108.800 -0.017 0.000 4.912 118 G HA2 0.328 4.289 3.960 0.001 0.000 0.307 118 G HA3 0.328 4.289 3.960 0.001 0.000 0.307 118 G C 0.143 175.017 174.900 -0.043 0.000 1.381 118 G CA -0.605 44.475 45.100 -0.034 0.000 1.057 118 G HN 0.596 nan 8.290 nan 0.000 0.593 119 D N -0.278 120.102 120.400 -0.033 0.000 2.390 119 D HA -0.058 4.583 4.640 0.001 0.000 0.236 119 D C -0.069 176.196 176.300 -0.058 0.000 1.189 119 D CA -0.296 53.685 54.000 -0.031 0.000 0.887 119 D CB 0.662 41.454 40.800 -0.014 0.000 1.198 119 D HN -0.000 nan 8.370 nan 0.000 0.444 120 D N 0.039 120.413 120.400 -0.044 0.000 6.610 120 D HA -0.144 4.496 4.640 0.001 0.000 0.176 120 D C 1.376 177.597 176.300 -0.131 0.000 1.245 120 D CA 0.771 54.737 54.000 -0.057 0.000 0.811 120 D CB -0.910 39.874 40.800 -0.027 0.000 1.423 120 D HN 0.517 nan 8.370 nan 0.000 0.787 121 L N 1.680 122.753 121.223 -0.249 0.000 2.353 121 L HA -0.159 4.181 4.340 0.001 0.000 0.220 121 L C 2.377 178.903 176.870 -0.575 0.000 1.133 121 L CA 2.019 56.542 54.840 -0.528 0.000 0.798 121 L CB -1.117 nan 42.059 nan 0.000 0.922 121 L HN 0.528 nan 8.230 nan 0.000 0.445 122 S N -1.185 114.361 115.700 -0.257 0.000 2.660 122 S HA -0.095 4.375 4.470 0.001 0.000 0.223 122 S C 1.868 176.475 174.600 0.012 0.000 0.963 122 S CA 1.163 59.374 58.200 0.019 0.000 0.932 122 S CB -1.193 62.103 63.200 0.159 0.000 0.775 122 S HN 0.893 nan 8.310 nan 0.000 0.531 123 T N 0.218 114.748 114.554 -0.041 0.000 2.896 123 T HA 0.077 4.427 4.350 0.001 0.000 0.263 123 T C 1.582 176.289 174.700 0.012 0.000 1.050 123 T CA 0.545 62.641 62.100 -0.007 0.000 1.140 123 T CB -0.657 68.204 68.868 -0.012 0.000 0.877 123 T HN 0.279 nan 8.240 nan 0.000 0.457 124 L N 2.077 123.291 121.223 -0.016 0.000 2.129 124 L HA -0.002 4.338 4.340 0.001 0.000 0.212 124 L C 1.463 178.372 176.870 0.064 0.000 1.087 124 L CA 1.156 56.006 54.840 0.017 0.000 0.757 124 L CB -1.712 40.337 42.059 -0.017 0.000 0.896 124 L HN 0.315 nan 8.230 nan 0.000 0.434 125 T N 0.269 114.874 114.554 0.085 0.000 2.905 125 T HA 0.270 4.620 4.350 0.001 0.000 0.299 125 T C 1.283 176.026 174.700 0.072 0.000 1.024 125 T CA 0.670 62.830 62.100 0.099 0.000 1.151 125 T CB 0.118 69.052 68.868 0.111 0.000 0.987 125 T HN 0.612 nan 8.240 nan 0.000 0.535 126 G N 2.286 111.127 108.800 0.069 0.000 2.212 126 G HA2 -0.248 3.712 3.960 0.001 0.000 0.267 126 G HA3 -0.248 3.712 3.960 0.001 0.000 0.267 126 G C 0.149 175.093 174.900 0.073 0.000 1.002 126 G CA 0.270 45.407 45.100 0.062 0.000 0.729 126 G HN 0.584 nan 8.290 nan 0.000 0.517 127 K N -0.262 120.188 120.400 0.083 0.000 2.340 127 K HA 0.313 4.634 4.320 0.001 0.000 0.244 127 K C -0.049 176.612 176.600 0.101 0.000 0.973 127 K CA -0.955 55.398 56.287 0.110 0.000 0.828 127 K CB 1.089 33.666 32.500 0.129 0.000 1.226 127 K HN 0.251 nan 8.250 nan 0.000 0.437 128 N N 0.556 119.327 118.700 0.117 0.000 2.402 128 N HA 0.148 4.888 4.740 0.001 0.000 0.252 128 N C -0.770 174.775 175.510 0.058 0.000 1.118 128 N CA -0.302 52.794 53.050 0.078 0.000 0.945 128 N CB 0.766 39.298 38.487 0.075 0.000 1.147 128 N HN 0.063 nan 8.380 nan 0.000 0.495 129 V N 3.224 123.172 119.914 0.055 0.000 2.370 129 V HA 0.255 4.376 4.120 0.001 0.000 0.279 129 V C -0.144 175.988 176.094 0.063 0.000 1.029 129 V CA -0.796 61.532 62.300 0.047 0.000 0.870 129 V CB 1.138 32.989 31.823 0.047 0.000 0.984 129 V HN 0.448 nan 8.190 nan 0.000 0.451 130 L N 7.264 128.519 121.223 0.053 0.000 2.265 130 L HA 0.582 4.923 4.340 0.001 0.000 0.289 130 L C -0.385 176.545 176.870 0.101 0.000 1.033 130 L CA 0.237 55.129 54.840 0.086 0.000 0.814 130 L CB 0.736 42.818 42.059 0.037 0.000 1.203 130 L HN 0.524 nan 8.230 nan 0.000 0.423 131 I N 5.975 126.623 120.570 0.131 0.000 2.315 131 I HA 0.330 4.500 4.170 0.001 0.000 0.291 131 I C -0.598 175.632 176.117 0.187 0.000 1.006 131 I CA -0.670 60.704 61.300 0.123 0.000 1.265 131 I CB 1.480 39.541 38.000 0.102 0.000 1.387 131 I HN 0.300 nan 8.210 nan 0.000 0.475 132 V N 5.831 125.864 119.914 0.199 0.000 2.417 132 V HA 0.439 4.560 4.120 0.001 0.000 0.291 132 V C -0.238 176.037 176.094 0.302 0.000 1.024 132 V CA -0.538 61.952 62.300 0.318 0.000 0.861 132 V CB 1.653 33.759 31.823 0.471 0.000 0.985 132 V HN 0.679 nan 8.190 nan 0.000 0.436 133 E N 2.318 122.738 120.200 0.365 0.000 2.369 133 E HA 0.460 4.810 4.350 0.001 0.000 0.270 133 E C -0.112 176.650 176.600 0.270 0.000 0.909 133 E CA -0.500 56.063 56.400 0.273 0.000 0.775 133 E CB 2.129 31.943 29.700 0.190 0.000 1.270 133 E HN 0.679 nan 8.360 nan 0.000 0.445 134 D N 2.505 123.004 120.400 0.166 0.000 2.338 134 D HA 0.133 4.773 4.640 0.001 0.000 0.224 134 D C 0.567 176.833 176.300 -0.058 0.000 0.967 134 D CA 0.342 54.352 54.000 0.018 0.000 0.896 134 D CB 0.434 41.302 40.800 0.114 0.000 1.028 134 D HN 0.326 nan 8.370 nan 0.000 0.493 135 I N -0.413 120.161 120.570 0.007 0.000 2.686 135 I HA 0.446 4.616 4.170 0.001 0.000 0.295 135 I C -1.670 174.469 176.117 0.037 0.000 1.114 135 I CA -1.168 60.130 61.300 -0.004 0.000 1.038 135 I CB 2.401 40.378 38.000 -0.037 0.000 1.238 135 I HN -0.178 nan 8.210 nan 0.000 0.420 136 I N 6.630 127.227 120.570 0.046 0.000 2.465 136 I HA 0.346 4.516 4.170 0.001 0.000 0.291 136 I C -0.474 175.677 176.117 0.057 0.000 1.014 136 I CA -0.211 61.135 61.300 0.077 0.000 1.093 136 I CB 1.871 39.946 38.000 0.126 0.000 1.267 136 I HN 0.646 nan 8.210 nan 0.000 0.431 137 D N 1.972 122.409 120.400 0.061 0.000 2.931 137 D HA -0.022 4.618 4.640 0.001 0.000 0.241 137 D C 1.806 178.144 176.300 0.065 0.000 1.494 137 D CA 1.128 55.160 54.000 0.053 0.000 1.260 137 D CB 0.130 40.961 40.800 0.051 0.000 0.953 137 D HN 0.524 nan 8.370 nan 0.000 0.240 138 T N -2.558 112.036 114.554 0.067 0.000 2.995 138 T HA 0.212 4.562 4.350 0.001 0.000 0.269 138 T C 1.703 176.451 174.700 0.081 0.000 1.091 138 T CA 1.467 63.606 62.100 0.066 0.000 1.128 138 T CB -0.209 68.694 68.868 0.058 0.000 0.891 138 T HN 0.583 nan 8.240 nan 0.000 0.492 139 G N 1.294 110.151 108.800 0.096 0.000 2.176 139 G HA2 -0.300 3.660 3.960 0.001 0.000 0.253 139 G HA3 -0.300 3.660 3.960 0.001 0.000 0.253 139 G C 0.896 175.835 174.900 0.065 0.000 0.979 139 G CA 0.489 45.671 45.100 0.137 0.000 0.641 139 G HN 0.563 nan 8.290 nan 0.000 0.530 140 K N -0.139 120.287 120.400 0.043 0.000 2.097 140 K HA 0.004 4.324 4.320 0.001 0.000 0.205 140 K C 2.590 179.184 176.600 -0.009 0.000 1.050 140 K CA 1.549 57.845 56.287 0.014 0.000 0.938 140 K CB -0.275 32.239 32.500 0.024 0.000 0.718 140 K HN 0.379 nan 8.250 nan 0.000 0.442 141 T N 1.504 116.059 114.554 0.003 0.000 2.652 141 T HA -0.195 4.156 4.350 0.001 0.000 0.267 141 T C 1.792 176.464 174.700 -0.046 0.000 1.039 141 T CA 1.551 63.648 62.100 -0.005 0.000 1.153 141 T CB -0.159 68.720 68.868 0.018 0.000 0.863 141 T HN 0.113 nan 8.240 nan 0.000 0.428 142 M N 1.671 121.224 119.600 -0.079 0.000 2.099 142 M HA -0.096 4.384 4.480 0.001 0.000 0.262 142 M C 2.417 178.528 176.300 -0.314 0.000 1.067 142 M CA 1.631 56.819 55.300 -0.187 0.000 1.124 142 M CB -0.661 31.801 32.600 -0.231 0.000 1.353 142 M HN 0.387 nan 8.290 nan 0.000 0.410 143 Q N -1.407 118.190 119.800 -0.337 0.000 2.170 143 Q HA -0.165 4.175 4.340 0.001 0.000 0.203 143 Q C 1.538 177.451 176.000 -0.145 0.000 0.976 143 Q CA 2.154 57.780 55.803 -0.294 0.000 0.858 143 Q CB -0.830 27.810 28.738 -0.163 0.000 0.907 143 Q HN 0.632 nan 8.270 nan 0.000 0.433 144 T N -1.614 112.884 114.554 -0.094 0.000 3.054 144 T HA 0.046 4.396 4.350 0.001 0.000 0.259 144 T C 1.792 176.469 174.700 -0.039 0.000 1.092 144 T CA 0.147 62.218 62.100 -0.048 0.000 1.121 144 T CB 0.000 68.854 68.868 -0.023 0.000 0.912 144 T HN 0.285 nan 8.240 nan 0.000 0.489 145 L N 0.141 121.331 121.223 -0.056 0.000 2.109 145 L HA 0.105 4.446 4.340 0.001 0.000 0.207 145 L C 2.308 179.159 176.870 -0.031 0.000 1.086 145 L CA 1.152 55.972 54.840 -0.033 0.000 0.760 145 L CB -0.859 41.179 42.059 -0.035 0.000 0.910 145 L HN 0.280 nan 8.230 nan 0.000 0.437 146 L N 0.003 121.180 121.223 -0.076 0.000 2.042 146 L HA -0.201 4.139 4.340 0.001 0.000 0.210 146 L C 2.767 179.629 176.870 -0.015 0.000 1.076 146 L CA 1.657 56.462 54.840 -0.057 0.000 0.749 146 L CB -1.198 40.788 42.059 -0.121 0.000 0.893 146 L HN 0.206 nan 8.230 nan 0.000 0.432 147 S N -0.799 114.889 115.700 -0.020 0.000 2.382 147 S HA -0.159 4.311 4.470 0.001 0.000 0.228 147 S C 1.970 176.585 174.600 0.025 0.000 1.027 147 S CA 0.947 59.147 58.200 -0.001 0.000 0.991 147 S CB -0.289 62.906 63.200 -0.008 0.000 0.823 147 S HN 0.384 nan 8.310 nan 0.000 0.469 148 L N 1.355 122.603 121.223 0.042 0.000 2.005 148 L HA -0.067 4.273 4.340 0.001 0.000 0.207 148 L C 2.233 179.209 176.870 0.177 0.000 1.072 148 L CA 1.299 56.197 54.840 0.097 0.000 0.744 148 L CB -0.431 41.681 42.059 0.088 0.000 0.895 148 L HN 0.193 nan 8.230 nan 0.000 0.433 149 V N 0.162 120.151 119.914 0.125 0.000 2.343 149 V HA -0.285 3.835 4.120 0.001 0.000 0.247 149 V C 2.584 178.773 176.094 0.160 0.000 1.051 149 V CA 1.758 64.141 62.300 0.139 0.000 1.036 149 V CB -0.680 31.181 31.823 0.063 0.000 0.654 149 V HN 0.459 nan 8.190 nan 0.000 0.451 150 R N -0.444 120.114 120.500 0.097 0.000 2.148 150 R HA -0.132 4.209 4.340 0.001 0.000 0.227 150 R C 2.266 178.599 176.300 0.054 0.000 1.103 150 R CA 1.012 57.154 56.100 0.070 0.000 0.983 150 R CB -0.236 30.087 30.300 0.038 0.000 0.874 150 R HN 0.620 nan 8.270 nan 0.000 0.451 151 Q N -0.669 119.152 119.800 0.035 0.000 2.364 151 Q HA -0.128 4.212 4.340 0.001 0.000 0.207 151 Q C 0.488 176.378 176.000 -0.183 0.000 0.970 151 Q CA 1.057 56.808 55.803 -0.087 0.000 0.888 151 Q CB 0.159 28.803 28.738 -0.157 0.000 0.951 151 Q HN 0.451 nan 8.270 nan 0.000 0.469 152 Y N 0.371 120.676 120.300 0.008 0.000 2.470 152 Y HA 0.112 4.662 4.550 0.001 0.000 0.284 152 Y C -0.262 175.647 175.900 0.014 0.000 1.188 152 Y CA -0.543 57.563 58.100 0.011 0.000 1.269 152 Y CB -0.257 38.211 38.460 0.012 0.000 1.094 152 Y HN 0.051 nan 8.280 nan 0.000 0.518 153 N N 1.113 119.876 118.700 0.105 0.000 2.664 153 N HA -0.188 4.553 4.740 0.001 0.000 0.296 153 N C -2.912 172.649 175.510 0.085 0.000 1.153 153 N CA -0.312 52.782 53.050 0.073 0.000 0.765 153 N CB -0.236 38.275 38.487 0.040 0.000 0.962 153 N HN 0.164 nan 8.380 nan 0.000 0.564 154 P HA 0.062 nan 4.420 nan 0.000 0.277 154 P C 0.511 177.848 177.300 0.062 0.000 1.271 154 P CA -0.486 62.659 63.100 0.076 0.000 0.795 154 P CB 0.760 32.503 31.700 0.073 0.000 1.101 155 K N -0.255 120.182 120.400 0.062 0.000 2.296 155 K HA 0.132 4.452 4.320 0.001 0.000 0.200 155 K C 0.413 177.037 176.600 0.040 0.000 1.048 155 K CA 0.843 57.163 56.287 0.054 0.000 0.966 155 K CB 0.099 32.640 32.500 0.068 0.000 0.754 155 K HN 0.403 nan 8.250 nan 0.000 0.466 156 M N 0.495 120.121 119.600 0.043 0.000 2.447 156 M HA 0.113 4.594 4.480 0.001 0.000 0.292 156 M C -2.208 174.122 176.300 0.050 0.000 1.083 156 M CA -0.582 54.739 55.300 0.035 0.000 0.907 156 M CB 1.672 34.279 32.600 0.013 0.000 1.829 156 M HN -0.265 nan 8.290 nan 0.000 0.518 157 V N 3.615 123.562 119.914 0.056 0.000 2.448 157 V HA 0.626 4.746 4.120 0.001 0.000 0.295 157 V C -0.636 175.514 176.094 0.093 0.000 1.025 157 V CA -0.670 61.675 62.300 0.074 0.000 0.859 157 V CB 1.855 33.720 31.823 0.070 0.000 0.988 157 V HN 0.813 nan 8.190 nan 0.000 0.431 158 K N 2.577 123.057 120.400 0.133 0.000 2.259 158 K HA 0.821 5.142 4.320 0.001 0.000 0.249 158 K C -1.140 175.604 176.600 0.240 0.000 0.942 158 K CA -0.518 55.882 56.287 0.188 0.000 0.816 158 K CB 2.435 35.124 32.500 0.315 0.000 1.155 158 K HN 0.491 nan 8.250 nan 0.000 0.428 159 V N 1.416 121.485 119.914 0.258 0.000 2.628 159 V HA 0.813 4.933 4.120 0.001 0.000 0.306 159 V C -0.869 175.467 176.094 0.403 0.000 1.045 159 V CA -0.951 61.529 62.300 0.300 0.000 0.905 159 V CB 1.699 33.714 31.823 0.320 0.000 0.997 159 V HN 0.856 nan 8.190 nan 0.000 0.436 160 A N 2.706 125.763 122.820 0.395 0.000 2.343 160 A HA 0.827 5.147 4.320 0.001 0.000 0.308 160 A C -0.492 177.323 177.584 0.385 0.000 1.092 160 A CA -0.490 51.808 52.037 0.435 0.000 0.751 160 A CB 1.829 21.048 19.000 0.365 0.000 1.203 160 A HN 0.774 nan 8.150 nan 0.000 0.452 161 S N 2.408 118.287 115.700 0.299 0.000 2.532 161 S HA 0.444 4.914 4.470 0.001 0.000 0.299 161 S C 0.863 175.459 174.600 -0.006 0.000 1.105 161 S CA -0.679 57.623 58.200 0.170 0.000 1.018 161 S CB 1.008 64.284 63.200 0.127 0.000 1.021 161 S HN 0.793 nan 8.310 nan 0.000 0.483 162 L N 4.206 125.169 121.223 -0.433 0.000 1.989 162 L HA 0.137 4.478 4.340 0.001 0.000 0.211 162 L C -0.395 176.415 176.870 -0.101 0.000 1.071 162 L CA 1.550 56.015 54.840 -0.624 0.000 0.749 162 L CB -0.060 41.325 42.059 -1.123 0.000 0.890 162 L HN 0.624 nan 8.230 nan 0.000 0.431 163 L N -0.369 120.808 121.223 -0.078 0.000 2.381 163 L HA 0.433 4.774 4.340 0.001 0.000 0.274 163 L C -0.952 175.930 176.870 0.020 0.000 0.988 163 L CA -0.553 54.298 54.840 0.018 0.000 0.824 163 L CB 2.053 44.102 42.059 -0.015 0.000 1.263 163 L HN -0.325 nan 8.230 nan 0.000 0.410 164 V N 2.680 122.616 119.914 0.036 0.000 2.409 164 V HA 0.331 4.451 4.120 0.001 0.000 0.291 164 V C -0.022 176.087 176.094 0.024 0.000 1.020 164 V CA -0.739 61.577 62.300 0.026 0.000 0.848 164 V CB 1.913 33.742 31.823 0.009 0.000 0.990 164 V HN 0.611 nan 8.190 nan 0.000 0.430 165 K N 3.720 124.135 120.400 0.024 0.000 2.234 165 K HA 0.370 4.690 4.320 0.001 0.000 0.282 165 K C 0.372 176.985 176.600 0.022 0.000 1.039 165 K CA -0.499 55.803 56.287 0.026 0.000 0.928 165 K CB 0.625 33.141 32.500 0.027 0.000 1.039 165 K HN 0.672 nan 8.250 nan 0.000 0.470 166 R N 3.194 123.704 120.500 0.016 0.000 2.419 166 R HA 0.146 4.487 4.340 0.001 0.000 0.305 166 R C -1.278 175.032 176.300 0.017 0.000 1.242 166 R CA -0.102 56.003 56.100 0.008 0.000 1.105 166 R CB 0.080 30.377 30.300 -0.006 0.000 1.116 166 R HN 0.520 nan 8.270 nan 0.000 0.523 167 T N 4.241 118.809 114.554 0.022 0.000 2.861 167 T HA 0.290 4.640 4.350 0.001 0.000 0.287 167 T C -2.076 172.639 174.700 0.025 0.000 1.003 167 T CA -1.662 60.456 62.100 0.029 0.000 0.977 167 T CB 1.999 70.891 68.868 0.039 0.000 0.996 167 T HN 0.274 nan 8.240 nan 0.000 0.448 168 P HA 0.010 nan 4.420 nan 0.000 0.221 168 P C 1.150 178.466 177.300 0.026 0.000 1.145 168 P CA 0.682 63.794 63.100 0.021 0.000 0.795 168 P CB 0.177 31.889 31.700 0.020 0.000 0.775 169 R N -0.859 119.660 120.500 0.033 0.000 2.323 169 R HA 0.101 4.442 4.340 0.001 0.000 0.198 169 R C 0.978 177.303 176.300 0.041 0.000 0.988 169 R CA 0.047 56.170 56.100 0.037 0.000 1.041 169 R CB -0.322 30.005 30.300 0.044 0.000 0.926 169 R HN 0.097 nan 8.270 nan 0.000 0.476 170 S N 0.483 116.207 115.700 0.040 0.000 2.549 170 S HA 0.039 4.510 4.470 0.001 0.000 0.283 170 S C 1.211 175.839 174.600 0.047 0.000 1.320 170 S CA -0.603 57.625 58.200 0.046 0.000 1.058 170 S CB 1.127 64.350 63.200 0.038 0.000 0.882 170 S HN 0.183 nan 8.310 nan 0.000 0.498 171 V N 2.720 122.671 119.914 0.061 0.000 3.577 171 V HA 0.498 4.619 4.120 0.001 0.000 0.294 171 V C 1.460 177.596 176.094 0.071 0.000 1.317 171 V CA 0.499 62.836 62.300 0.060 0.000 1.169 171 V CB -0.925 30.934 31.823 0.061 0.000 1.011 171 V HN 1.368 nan 8.190 nan 0.000 0.426 172 G N -0.198 108.641 108.800 0.065 0.000 2.217 172 G HA2 -0.366 3.594 3.960 0.001 0.000 0.246 172 G HA3 -0.366 3.594 3.960 0.001 0.000 0.246 172 G C 0.014 174.944 174.900 0.050 0.000 0.990 172 G CA 0.209 45.335 45.100 0.043 0.000 0.627 172 G HN 0.971 nan 8.290 nan 0.000 0.522 173 Y N 2.904 123.207 120.300 0.005 0.000 2.729 173 Y HA 0.462 5.012 4.550 0.001 0.000 0.331 173 Y C 0.540 176.441 175.900 0.002 0.000 1.208 173 Y CA 0.367 58.470 58.100 0.004 0.000 1.521 173 Y CB 0.391 38.858 38.460 0.012 0.000 1.233 173 Y HN 0.164 nan 8.280 nan 0.000 0.539 174 K N 9.289 129.139 120.400 -0.916 0.000 2.274 174 K HA 0.351 4.671 4.320 0.001 0.000 0.262 174 K C -2.446 173.528 176.600 -1.044 0.000 0.961 174 K CA -1.988 53.842 56.287 -0.762 0.000 0.833 174 K CB 1.364 33.645 32.500 -0.364 0.000 1.102 174 K HN 0.499 nan 8.250 nan 0.000 0.436 175 P HA -0.003 nan 4.420 nan 0.000 0.271 175 P C -0.318 176.840 177.300 -0.235 0.000 1.233 175 P CA -0.066 62.879 63.100 -0.258 0.000 0.789 175 P CB 0.828 32.532 31.700 0.006 0.000 0.951 176 D N -0.496 119.782 120.400 -0.203 0.000 2.234 176 D HA 0.012 4.653 4.640 0.001 0.000 0.205 176 D C 0.023 175.880 176.300 -0.738 0.000 0.962 176 D CA 1.506 55.197 54.000 -0.516 0.000 0.855 176 D CB 0.038 40.437 40.800 -0.668 0.000 0.951 176 D HN 0.320 nan 8.370 nan 0.000 0.500 177 F N 0.504 120.458 119.950 0.007 0.000 2.562 177 F HA 0.292 4.819 4.527 0.001 0.000 0.319 177 F C -0.366 175.443 175.800 0.015 0.000 1.154 177 F CA -1.066 56.940 58.000 0.010 0.000 0.931 177 F CB 1.918 40.943 39.000 0.042 0.000 1.198 177 F HN -0.414 nan 8.300 nan 0.000 0.444 178 V N 2.022 122.006 119.914 0.117 0.000 2.448 178 V HA 0.557 4.678 4.120 0.001 0.000 0.295 178 V C 0.671 176.748 176.094 -0.028 0.000 1.025 178 V CA -0.546 61.778 62.300 0.040 0.000 0.859 178 V CB 1.139 32.950 31.823 -0.021 0.000 0.988 178 V HN 0.947 nan 8.190 nan 0.000 0.431 179 G N 3.483 112.255 108.800 -0.047 0.000 2.464 179 G HA2 0.045 4.005 3.960 0.001 0.000 0.214 179 G HA3 0.045 4.005 3.960 0.001 0.000 0.214 179 G C 0.013 174.556 174.900 -0.595 0.000 1.218 179 G CA 0.946 45.886 45.100 -0.267 0.000 0.794 179 G HN 0.482 nan 8.290 nan 0.000 0.542 180 F N -0.737 119.178 119.950 -0.060 0.000 2.581 180 F HA 0.451 4.978 4.527 0.000 0.000 0.311 180 F C -0.402 175.361 175.800 -0.061 0.000 1.113 180 F CA -1.116 56.846 58.000 -0.064 0.000 0.935 180 F CB 2.350 41.306 39.000 -0.073 0.000 1.232 180 F HN -0.002 nan 8.300 nan 0.000 0.445 181 E N 4.529 124.792 120.200 0.105 0.000 2.109 181 E HA 0.593 4.943 4.350 0.001 0.000 0.278 181 E C -1.110 175.499 176.600 0.016 0.000 0.954 181 E CA -0.491 55.933 56.400 0.040 0.000 0.779 181 E CB 1.036 30.733 29.700 -0.004 0.000 1.093 181 E HN 0.665 nan 8.360 nan 0.000 0.401 182 I N 1.218 121.793 120.570 0.009 0.000 2.797 182 I HA 0.662 4.832 4.170 0.001 0.000 0.307 182 I C -2.638 173.469 176.117 -0.017 0.000 1.033 182 I CA -3.134 58.148 61.300 -0.031 0.000 1.071 182 I CB 1.803 39.831 38.000 0.046 0.000 1.255 182 I HN 0.268 nan 8.210 nan 0.000 0.445 183 P HA 0.029 nan 4.420 nan 0.000 0.271 183 P C -0.884 176.474 177.300 0.096 0.000 1.233 183 P CA 0.026 63.137 63.100 0.019 0.000 0.789 183 P CB 0.342 32.049 31.700 0.011 0.000 0.951 184 D N 1.759 122.203 120.400 0.073 0.000 2.600 184 D HA 0.090 4.730 4.640 0.001 0.000 0.226 184 D C -0.494 175.865 176.300 0.099 0.000 1.119 184 D CA 0.373 54.418 54.000 0.076 0.000 1.051 184 D CB -0.866 39.968 40.800 0.055 0.000 1.106 184 D HN 0.145 nan 8.370 nan 0.000 0.491 185 K N 1.000 121.473 120.400 0.122 0.000 2.477 185 K HA 0.312 4.632 4.320 0.001 0.000 0.255 185 K C -0.891 175.757 176.600 0.080 0.000 0.952 185 K CA -1.034 55.319 56.287 0.109 0.000 0.826 185 K CB 1.818 34.384 32.500 0.110 0.000 1.331 185 K HN 0.040 nan 8.250 nan 0.000 0.437 186 F N 3.471 123.384 119.950 -0.062 0.000 2.438 186 F HA 0.222 4.750 4.527 0.001 0.000 0.360 186 F C -0.074 175.625 175.800 -0.170 0.000 1.118 186 F CA -0.480 57.472 58.000 -0.080 0.000 1.164 186 F CB 0.491 39.454 39.000 -0.063 0.000 1.131 186 F HN 0.188 nan 8.300 nan 0.000 0.527 187 V N 5.631 125.258 119.914 -0.478 0.000 2.732 187 V HA 0.895 5.016 4.120 0.001 0.000 0.310 187 V C -0.650 175.191 176.094 -0.422 0.000 1.053 187 V CA -0.532 61.528 62.300 -0.400 0.000 0.957 187 V CB 1.232 32.865 31.823 -0.316 0.000 1.018 187 V HN 0.710 nan 8.190 nan 0.000 0.452 188 V N -0.638 119.061 119.914 -0.359 0.000 3.160 188 V HA 1.124 5.244 4.120 0.001 0.000 0.310 188 V C 0.247 176.195 176.094 -0.243 0.000 1.181 188 V CA -0.155 61.955 62.300 -0.316 0.000 1.047 188 V CB 0.910 32.372 31.823 -0.603 0.000 1.068 188 V HN 2.667 nan 8.190 nan 0.000 0.441 189 G N -0.222 108.516 108.800 -0.102 0.000 2.541 189 G HA2 0.267 4.227 3.960 0.001 0.000 0.686 189 G HA3 0.267 4.227 3.960 0.001 0.000 0.686 189 G C -0.457 174.518 174.900 0.125 0.000 1.286 189 G CA 0.430 45.531 45.100 0.001 0.000 0.894 189 G HN 2.531 nan 8.290 nan 0.000 0.575 190 Y N -1.458 118.851 120.300 0.015 0.000 2.698 190 Y HA -0.345 4.205 4.550 0.001 0.000 0.481 190 Y C 2.533 178.475 175.900 0.069 0.000 1.043 190 Y CA 5.249 63.389 58.100 0.067 0.000 3.048 190 Y CB -1.565 36.941 38.460 0.077 0.000 1.026 190 Y HN 2.230 nan 8.280 nan 0.000 0.592 191 A N -0.108 122.696 122.820 -0.027 0.000 2.192 191 A HA 0.432 4.753 4.320 0.001 0.000 0.208 191 A C 0.270 177.858 177.584 0.006 0.000 1.220 191 A CA 0.302 52.269 52.037 -0.117 0.000 0.900 191 A CB 0.053 19.040 19.000 -0.023 0.000 0.937 191 A HN 0.267 nan 8.150 nan 0.000 0.487 192 L N 3.094 124.341 121.223 0.041 0.000 2.261 192 L HA 0.247 4.588 4.340 0.001 0.000 0.289 192 L C -0.383 176.537 176.870 0.084 0.000 1.059 192 L CA -0.694 54.167 54.840 0.035 0.000 0.816 192 L CB 0.655 42.696 42.059 -0.031 0.000 1.191 192 L HN 0.458 nan 8.230 nan 0.000 0.431 193 D N 2.511 122.985 120.400 0.124 0.000 2.387 193 D HA 0.102 4.743 4.640 0.001 0.000 0.251 193 D C -1.173 175.338 176.300 0.352 0.000 1.141 193 D CA -0.390 53.736 54.000 0.208 0.000 0.987 193 D CB 2.065 42.935 40.800 0.116 0.000 1.116 193 D HN 0.357 nan 8.370 nan 0.000 0.491 194 Y N 0.570 121.066 120.300 0.325 0.000 2.349 194 Y HA 0.175 4.726 4.550 0.001 0.000 0.324 194 Y C -0.293 175.798 175.900 0.318 0.000 1.005 194 Y CA -0.849 57.475 58.100 0.374 0.000 1.240 194 Y CB 0.228 39.023 38.460 0.557 0.000 1.117 194 Y HN 0.458 nan 8.280 nan 0.000 0.463 195 N N 4.822 123.461 118.700 -0.102 0.000 2.714 195 N HA -0.307 4.434 4.740 0.001 0.000 0.252 195 N C 0.532 176.062 175.510 0.034 0.000 1.014 195 N CA 1.717 54.733 53.050 -0.055 0.000 0.735 195 N CB -1.197 37.227 38.487 -0.106 0.000 0.924 195 N HN 1.164 nan 8.380 nan 0.000 0.540 196 E N -3.376 116.812 120.200 -0.020 0.000 3.628 196 E HA -0.275 4.075 4.350 0.001 0.000 0.309 196 E C -0.591 175.828 176.600 -0.302 0.000 0.839 196 E CA 1.887 58.195 56.400 -0.154 0.000 1.123 196 E CB -2.401 27.160 29.700 -0.232 0.000 1.568 196 E HN 0.685 nan 8.360 nan 0.000 0.440 197 Y N -1.640 118.597 120.300 -0.105 0.000 2.567 197 Y HA 0.610 5.160 4.550 0.000 0.000 0.333 197 Y C 1.322 177.100 175.900 -0.203 0.000 1.106 197 Y CA -0.661 57.231 58.100 -0.346 0.000 1.157 197 Y CB 1.033 38.969 38.460 -0.874 0.000 1.277 197 Y HN 0.345 nan 8.280 nan 0.000 0.490 198 F N -1.269 118.655 119.950 -0.042 0.000 2.840 198 F HA -0.299 4.229 4.527 0.000 0.000 0.310 198 F C 1.501 177.270 175.800 -0.052 0.000 0.688 198 F CA 0.354 58.212 58.000 -0.237 0.000 1.286 198 F CB -1.405 37.424 39.000 -0.284 0.000 1.612 198 F HN 0.450 nan 8.300 nan 0.000 0.335 199 R N 1.761 122.325 120.500 0.106 0.000 2.096 199 R HA -0.108 4.232 4.340 0.001 0.000 0.235 199 R C 1.929 178.268 176.300 0.065 0.000 1.127 199 R CA 2.015 58.145 56.100 0.050 0.000 0.968 199 R CB -0.383 29.910 30.300 -0.013 0.000 0.861 199 R HN 0.586 nan 8.270 nan 0.000 0.440 200 D N -0.640 119.844 120.400 0.140 0.000 2.340 200 D HA -0.078 4.562 4.640 0.001 0.000 0.220 200 D C -0.041 176.367 176.300 0.180 0.000 1.039 200 D CA -0.104 53.986 54.000 0.150 0.000 0.866 200 D CB -0.076 40.842 40.800 0.196 0.000 0.913 200 D HN 0.107 nan 8.370 nan 0.000 0.523 201 L N 1.611 122.952 121.223 0.196 0.000 2.278 201 L HA 0.233 4.574 4.340 0.001 0.000 0.287 201 L C 0.799 177.674 176.870 0.008 0.000 1.072 201 L CA -0.199 54.715 54.840 0.124 0.000 0.819 201 L CB 0.945 43.074 42.059 0.118 0.000 1.176 201 L HN -0.328 nan 8.230 nan 0.000 0.435 202 N N 1.875 120.475 118.700 -0.167 0.000 2.270 202 N HA -0.030 4.711 4.740 0.001 0.000 0.181 202 N C -0.354 175.153 175.510 -0.006 0.000 1.016 202 N CA 0.774 53.721 53.050 -0.172 0.000 0.870 202 N CB -0.120 38.097 38.487 -0.450 0.000 0.979 202 N HN 0.746 nan 8.380 nan 0.000 0.431 203 H N -1.589 117.555 119.070 0.123 0.000 2.525 203 H HA 0.397 4.953 4.556 0.000 0.000 0.340 203 H C -0.392 174.927 175.328 -0.016 0.000 1.168 203 H CA -1.089 54.976 56.048 0.027 0.000 1.247 203 H CB 1.557 31.291 29.762 -0.047 0.000 1.568 203 H HN -0.303 nan 8.280 nan 0.000 0.536 204 V N 1.502 121.442 119.914 0.043 0.000 2.405 204 V HA 0.289 4.409 4.120 0.001 0.000 0.264 204 V C 0.516 176.542 176.094 -0.113 0.000 1.048 204 V CA -0.002 62.260 62.300 -0.064 0.000 0.966 204 V CB -0.522 31.227 31.823 -0.122 0.000 1.015 204 V HN 0.914 nan 8.190 nan 0.000 0.477 205 C N 5.277 124.454 119.300 -0.205 0.000 2.634 205 C HA 0.828 5.288 4.460 0.001 0.000 0.313 205 C C 0.096 174.815 174.990 -0.452 0.000 1.198 205 C CA -0.682 58.157 59.018 -0.297 0.000 1.605 205 C CB 1.411 29.045 27.740 -0.176 0.000 2.196 205 C HN 0.531 nan 8.230 nan 0.000 0.486 206 V N 4.398 123.962 119.914 -0.584 0.000 2.585 206 V HA 0.156 4.276 4.120 0.001 0.000 0.296 206 V C 0.628 176.532 176.094 -0.317 0.000 1.035 206 V CA 0.343 62.350 62.300 -0.488 0.000 1.084 206 V CB 1.045 32.558 31.823 -0.517 0.000 0.953 206 V HN 0.799 nan 8.190 nan 0.000 0.483 207 I N 5.446 125.860 120.570 -0.259 0.000 2.533 207 I HA 0.183 4.354 4.170 0.001 0.000 0.284 207 I C 1.039 177.062 176.117 -0.156 0.000 1.109 207 I CA 0.229 61.373 61.300 -0.260 0.000 1.412 207 I CB 0.918 38.755 38.000 -0.273 0.000 1.396 207 I HN 0.906 nan 8.210 nan 0.000 0.543 208 S N 5.912 121.552 115.700 -0.101 0.000 2.624 208 S HA 0.205 4.675 4.470 0.001 0.000 0.263 208 S C 0.881 175.438 174.600 -0.071 0.000 1.287 208 S CA -0.516 57.648 58.200 -0.060 0.000 0.990 208 S CB 1.430 64.621 63.200 -0.015 0.000 0.950 208 S HN 0.699 nan 8.310 nan 0.000 0.561 209 E N 0.695 120.860 120.200 -0.059 0.000 2.152 209 E HA -0.080 4.271 4.350 0.001 0.000 0.192 209 E C 2.229 178.791 176.600 -0.063 0.000 0.983 209 E CA 1.642 58.003 56.400 -0.064 0.000 0.818 209 E CB -0.773 28.899 29.700 -0.047 0.000 0.758 209 E HN 0.939 nan 8.360 nan 0.000 0.467 210 T N -1.681 112.841 114.554 -0.052 0.000 2.951 210 T HA -0.024 4.326 4.350 0.001 0.000 0.268 210 T C 1.949 176.578 174.700 -0.119 0.000 1.073 210 T CA 1.401 63.459 62.100 -0.070 0.000 1.134 210 T CB -0.149 68.690 68.868 -0.049 0.000 0.884 210 T HN 0.124 nan 8.240 nan 0.000 0.479 211 G N 0.808 109.565 108.800 -0.070 0.000 2.408 211 G HA2 -0.039 3.922 3.960 0.001 0.000 0.215 211 G HA3 -0.039 3.922 3.960 0.001 0.000 0.215 211 G C 1.604 176.469 174.900 -0.058 0.000 1.156 211 G CA 0.598 45.668 45.100 -0.050 0.000 0.793 211 G HN 0.555 nan 8.290 nan 0.000 0.535 212 K N 0.381 120.717 120.400 -0.107 0.000 2.152 212 K HA -0.013 4.307 4.320 0.001 0.000 0.206 212 K C 2.589 179.199 176.600 0.018 0.000 1.048 212 K CA 1.302 57.498 56.287 -0.153 0.000 0.933 212 K CB -0.152 32.241 32.500 -0.179 0.000 0.721 212 K HN 0.267 nan 8.250 nan 0.000 0.447 213 A N 0.697 123.486 122.820 -0.051 0.000 1.911 213 A HA -0.051 4.269 4.320 0.001 0.000 0.212 213 A C 1.895 179.417 177.584 -0.104 0.000 1.189 213 A CA 0.885 52.894 52.037 -0.047 0.000 0.639 213 A CB -0.272 18.692 19.000 -0.060 0.000 0.839 213 A HN 0.249 nan 8.150 nan 0.000 0.449 214 K N -1.559 118.682 120.400 -0.266 0.000 2.147 214 K HA -0.169 4.151 4.320 0.001 0.000 0.205 214 K C 0.826 177.144 176.600 -0.470 0.000 1.049 214 K CA 1.640 57.651 56.287 -0.461 0.000 0.936 214 K CB -0.194 31.834 32.500 -0.788 0.000 0.722 214 K HN 0.550 nan 8.250 nan 0.000 0.446 215 Y N 1.025 121.284 120.300 -0.069 0.000 2.467 215 Y HA 0.129 4.679 4.550 0.000 0.000 0.250 215 Y C 0.289 176.252 175.900 0.105 0.000 1.155 215 Y CA -0.675 57.338 58.100 -0.145 0.000 1.249 215 Y CB -0.009 38.324 38.460 -0.213 0.000 1.146 215 Y HN -0.079 nan 8.280 nan 0.000 0.524 216 K N 2.166 122.726 120.400 0.266 0.000 2.440 216 K HA 0.210 4.530 4.320 0.001 0.000 0.270 216 K C 0.307 176.936 176.600 0.049 0.000 0.980 216 K CA 0.534 56.900 56.287 0.132 0.000 0.953 216 K CB 0.793 33.362 32.500 0.116 0.000 0.925 216 K HN 0.111 nan 8.250 nan 0.000 0.497 217 A N 0.000 122.808 122.820 -0.020 0.000 2.254 217 A HA 0.000 4.320 4.320 0.001 0.000 0.244 217 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 217 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486