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 1d6n_1_B DATA FIRST_RESID 4 DATA SEQUENCE SPGVVISDDE PGYDLDLFCI PNHYAEDLER VFIPHGLIMD RTERLARDVM DATA SEQUENCE KEMGGHHIVA LCVLAGGYKF FADLLDYIKA LNRNSDRSIP MTVDFIRLGS 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 0.000 174.562 174.600 -0.063 0.000 1.055 4 S CA 0.000 58.161 58.200 -0.065 0.000 1.107 4 S CB 0.000 63.148 63.200 -0.086 0.000 0.593 5 P HA 0.546 nan 4.420 nan 0.000 0.295 5 P C 0.691 177.982 177.300 -0.015 0.000 1.300 5 P CA 0.063 63.144 63.100 -0.031 0.000 0.801 5 P CB -0.193 31.497 31.700 -0.016 0.000 1.420 6 G N -2.200 106.605 108.800 0.009 0.000 2.947 6 G HA2 0.362 4.322 3.960 -0.000 0.000 0.293 6 G HA3 0.362 4.322 3.960 -0.000 0.000 0.293 6 G C -1.106 173.842 174.900 0.080 0.000 1.243 6 G CA -0.575 44.549 45.100 0.040 0.000 0.802 6 G HN 0.349 nan 8.290 nan 0.000 0.560 7 V N 1.953 121.960 119.914 0.156 0.000 2.357 7 V HA 0.069 4.189 4.120 -0.000 0.000 0.239 7 V C 0.646 176.808 176.094 0.113 0.000 1.168 7 V CA -0.117 62.288 62.300 0.176 0.000 1.262 7 V CB -0.389 31.647 31.823 0.355 0.000 1.314 7 V HN 0.399 nan 8.190 nan 0.000 0.486 8 V N 6.826 126.780 119.914 0.066 0.000 2.583 8 V HA -0.041 4.079 4.120 -0.000 0.000 0.302 8 V C 0.375 176.493 176.094 0.040 0.000 1.033 8 V CA 0.895 63.221 62.300 0.044 0.000 1.194 8 V CB -0.258 31.580 31.823 0.025 0.000 0.879 8 V HN 0.595 nan 8.190 nan 0.000 0.482 9 I N 4.666 125.265 120.570 0.049 0.000 2.521 9 I HA 0.231 4.401 4.170 -0.000 0.000 0.277 9 I C 0.520 176.668 176.117 0.052 0.000 1.054 9 I CA -0.112 61.220 61.300 0.053 0.000 1.117 9 I CB 1.438 39.500 38.000 0.102 0.000 1.217 9 I HN 0.566 nan 8.210 nan 0.000 0.469 10 S N 3.063 118.778 115.700 0.026 0.000 2.563 10 S HA -0.038 4.431 4.470 -0.000 0.000 0.269 10 S C 1.024 175.646 174.600 0.037 0.000 1.364 10 S CA -0.209 58.004 58.200 0.021 0.000 1.010 10 S CB 0.424 63.626 63.200 0.002 0.000 0.877 10 S HN 0.539 nan 8.310 nan 0.000 0.549 11 D N 0.950 121.369 120.400 0.031 0.000 2.407 11 D HA -0.057 4.583 4.640 -0.000 0.000 0.234 11 D C 0.402 176.723 176.300 0.034 0.000 1.029 11 D CA 0.769 54.793 54.000 0.040 0.000 0.937 11 D CB -0.032 40.784 40.800 0.026 0.000 0.882 11 D HN 0.492 nan 8.370 nan 0.000 0.531 12 D N -0.062 120.346 120.400 0.013 0.000 2.457 12 D HA -0.071 4.569 4.640 -0.000 0.000 0.254 12 D C 0.584 176.847 176.300 -0.062 0.000 1.097 12 D CA -0.111 53.880 54.000 -0.015 0.000 0.870 12 D CB 0.293 41.080 40.800 -0.023 0.000 1.253 12 D HN 0.006 nan 8.370 nan 0.000 0.500 13 E N 4.278 124.427 120.200 -0.086 0.000 3.298 13 E HA -0.123 4.227 4.350 -0.000 0.000 0.224 13 E C -1.213 175.206 176.600 -0.301 0.000 1.033 13 E CA -0.432 55.848 56.400 -0.199 0.000 0.929 13 E CB 0.550 30.116 29.700 -0.224 0.000 0.920 13 E HN 0.108 nan 8.360 nan 0.000 0.564 14 P HA -0.213 nan 4.420 nan 0.000 0.218 14 P C 0.859 177.930 177.300 -0.382 0.000 1.147 14 P CA 1.691 64.637 63.100 -0.256 0.000 0.827 14 P CB 0.001 31.581 31.700 -0.201 0.000 0.778 15 G N -0.732 107.687 108.800 -0.634 0.000 2.484 15 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.225 15 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.225 15 G C -1.181 173.272 174.900 -0.745 0.000 1.250 15 G CA -0.303 44.323 45.100 -0.790 0.000 0.926 15 G HN 0.267 nan 8.290 nan 0.000 0.581 16 Y N -0.123 120.112 120.300 -0.108 0.000 2.625 16 Y HA 0.534 5.084 4.550 -0.000 0.000 0.338 16 Y C -0.050 175.863 175.900 0.022 0.000 1.123 16 Y CA -0.866 57.225 58.100 -0.015 0.000 1.046 16 Y CB 1.356 39.875 38.460 0.099 0.000 1.299 16 Y HN 0.576 nan 8.280 nan 0.000 0.464 17 D N 1.073 121.576 120.400 0.173 0.000 2.362 17 D HA 0.188 4.828 4.640 -0.000 0.000 0.242 17 D C 0.439 176.823 176.300 0.140 0.000 1.132 17 D CA 0.228 54.289 54.000 0.102 0.000 0.907 17 D CB 1.239 42.059 40.800 0.034 0.000 1.195 17 D HN 0.536 nan 8.370 nan 0.000 0.429 18 L N 1.398 122.711 121.223 0.149 0.000 2.682 18 L HA 0.052 4.392 4.340 -0.000 0.000 0.240 18 L C 0.562 177.520 176.870 0.147 0.000 1.178 18 L CA 0.390 55.352 54.840 0.204 0.000 0.970 18 L CB -0.089 42.093 42.059 0.205 0.000 1.179 18 L HN 0.158 nan 8.230 nan 0.000 0.435 19 D N -0.461 119.968 120.400 0.049 0.000 2.740 19 D HA 0.242 4.882 4.640 -0.000 0.000 0.301 19 D C 0.767 176.996 176.300 -0.118 0.000 1.408 19 D CA 0.133 54.135 54.000 0.002 0.000 0.808 19 D CB 0.529 41.337 40.800 0.013 0.000 1.128 19 D HN 0.113 nan 8.370 nan 0.000 0.465 20 L N -0.594 120.448 121.223 -0.301 0.000 3.016 20 L HA 0.421 4.761 4.340 -0.000 0.000 0.267 20 L C -0.330 175.952 176.870 -0.981 0.000 1.182 20 L CA 0.074 54.533 54.840 -0.634 0.000 0.997 20 L CB 0.277 41.826 42.059 -0.850 0.000 1.354 20 L HN -0.062 nan 8.230 nan 0.000 0.569 21 F N -2.953 116.988 119.950 -0.016 0.000 2.824 21 F HA 0.311 4.838 4.527 -0.000 0.000 0.330 21 F C 0.213 176.076 175.800 0.104 0.000 1.175 21 F CA -0.899 57.116 58.000 0.025 0.000 0.974 21 F CB 1.129 40.093 39.000 -0.061 0.000 1.430 21 F HN -0.470 nan 8.300 nan 0.000 0.507 22 C N 3.065 122.610 119.300 0.408 0.000 2.447 22 C HA 0.437 4.897 4.460 -0.000 0.000 0.402 22 C C 0.051 175.166 174.990 0.207 0.000 1.356 22 C CA -0.794 58.363 59.018 0.232 0.000 1.712 22 C CB -2.652 25.180 27.740 0.153 0.000 2.540 22 C HN 0.374 nan 8.230 nan 0.000 0.593 23 I N -0.195 120.530 120.570 0.258 0.000 2.754 23 I HA 0.394 4.564 4.170 -0.000 0.000 0.285 23 I C -2.570 173.663 176.117 0.193 0.000 1.166 23 I CA -2.256 59.176 61.300 0.220 0.000 1.417 23 I CB -0.698 37.463 38.000 0.268 0.000 1.382 23 I HN 0.041 nan 8.210 nan 0.000 0.588 24 P HA 0.314 nan 4.420 nan 0.000 0.286 24 P C 0.134 177.673 177.300 0.399 0.000 1.269 24 P CA -0.382 62.904 63.100 0.311 0.000 0.787 24 P CB 0.696 32.677 31.700 0.469 0.000 0.920 25 N N 1.990 120.839 118.700 0.249 0.000 2.064 25 N HA -0.248 4.492 4.740 -0.000 0.000 0.200 25 N C 1.271 176.957 175.510 0.294 0.000 1.028 25 N CA 1.750 54.925 53.050 0.208 0.000 0.880 25 N CB -0.916 37.633 38.487 0.103 0.000 1.062 25 N HN 0.731 nan 8.380 nan 0.000 0.454 26 H N -2.702 116.432 119.070 0.107 0.000 2.602 26 H HA -0.011 4.545 4.556 -0.000 0.000 0.285 26 H C -0.029 175.247 175.328 -0.086 0.000 1.093 26 H CA 0.199 56.257 56.048 0.015 0.000 1.201 26 H CB -0.414 29.337 29.762 -0.018 0.000 1.294 26 H HN 0.339 nan 8.280 nan 0.000 0.633 27 Y N -1.279 119.104 120.300 0.138 0.000 2.888 27 Y HA 0.376 4.926 4.550 -0.000 0.000 0.260 27 Y C 1.481 177.479 175.900 0.164 0.000 1.113 27 Y CA 0.031 58.168 58.100 0.062 0.000 1.237 27 Y CB 0.616 39.065 38.460 -0.018 0.000 1.307 27 Y HN 0.418 nan 8.280 nan 0.000 0.580 28 A N 0.023 123.004 122.820 0.268 0.000 1.850 28 A HA -0.069 4.251 4.320 -0.000 0.000 0.212 28 A C 1.900 179.591 177.584 0.178 0.000 1.208 28 A CA 1.545 53.710 52.037 0.213 0.000 0.609 28 A CB -0.246 18.853 19.000 0.164 0.000 0.860 28 A HN 0.424 nan 8.150 nan 0.000 0.448 29 E N 0.850 121.131 120.200 0.134 0.000 2.035 29 E HA -0.227 4.123 4.350 -0.000 0.000 0.204 29 E C 1.125 177.803 176.600 0.131 0.000 1.025 29 E CA 1.457 57.917 56.400 0.101 0.000 0.835 29 E CB -0.436 29.297 29.700 0.055 0.000 0.764 29 E HN 0.746 nan 8.360 nan 0.000 0.457 30 D N 0.276 120.777 120.400 0.169 0.000 2.420 30 D HA -0.116 4.523 4.640 -0.000 0.000 0.233 30 D C 0.420 176.902 176.300 0.303 0.000 1.017 30 D CA 0.660 54.808 54.000 0.246 0.000 0.951 30 D CB -0.078 40.962 40.800 0.401 0.000 0.877 30 D HN 0.144 nan 8.370 nan 0.000 0.528 31 L N 0.186 121.568 121.223 0.264 0.000 2.386 31 L HA 0.183 4.523 4.340 -0.000 0.000 0.271 31 L C 0.908 177.886 176.870 0.180 0.000 0.993 31 L CA -0.556 54.436 54.840 0.253 0.000 0.819 31 L CB 3.006 45.257 42.059 0.320 0.000 1.294 31 L HN -0.290 nan 8.230 nan 0.000 0.414 32 E N 2.184 122.480 120.200 0.160 0.000 2.134 32 E HA 0.240 4.590 4.350 -0.000 0.000 0.194 32 E C -0.413 176.270 176.600 0.140 0.000 0.937 32 E CA 0.818 57.296 56.400 0.131 0.000 0.874 32 E CB 0.683 30.449 29.700 0.110 0.000 0.853 32 E HN 0.433 nan 8.360 nan 0.000 0.471 33 R N -0.033 120.570 120.500 0.171 0.000 2.515 33 R HA 0.369 4.709 4.340 -0.000 0.000 0.278 33 R C -1.227 175.208 176.300 0.226 0.000 1.107 33 R CA -0.677 55.521 56.100 0.164 0.000 0.945 33 R CB 2.166 32.517 30.300 0.085 0.000 1.219 33 R HN -0.089 nan 8.270 nan 0.000 0.434 34 V N 3.424 123.482 119.914 0.241 0.000 2.928 34 V HA -0.047 4.073 4.120 -0.000 0.000 0.307 34 V C 0.450 176.677 176.094 0.222 0.000 1.105 34 V CA 1.179 63.633 62.300 0.258 0.000 1.223 34 V CB 0.134 32.116 31.823 0.266 0.000 0.930 34 V HN 0.689 nan 8.190 nan 0.000 0.499 35 F N 2.198 122.193 119.950 0.074 0.000 2.282 35 F HA 0.449 4.976 4.527 0.000 0.000 0.255 35 F C 0.610 176.403 175.800 -0.010 0.000 0.959 35 F CA 0.027 58.043 58.000 0.026 0.000 1.170 35 F CB 0.403 39.403 39.000 -0.001 0.000 1.376 35 F HN 0.237 nan 8.300 nan 0.000 0.709 36 I N 2.138 122.823 120.570 0.192 0.000 2.377 36 I HA 0.302 4.472 4.170 -0.000 0.000 0.282 36 I C -2.522 173.544 176.117 -0.084 0.000 1.091 36 I CA -2.721 58.561 61.300 -0.030 0.000 1.207 36 I CB 0.017 37.973 38.000 -0.073 0.000 1.429 36 I HN -0.125 nan 8.210 nan 0.000 0.491 37 P HA -0.164 nan 4.420 nan 0.000 0.263 37 P C 1.158 178.406 177.300 -0.086 0.000 1.162 37 P CA 0.574 63.438 63.100 -0.394 0.000 0.758 37 P CB 0.425 31.807 31.700 -0.531 0.000 0.773 38 H N 3.424 122.569 119.070 0.125 0.000 2.352 38 H HA -0.142 4.414 4.556 -0.000 0.000 0.299 38 H C 1.912 177.183 175.328 -0.095 0.000 1.097 38 H CA 2.484 58.495 56.048 -0.062 0.000 1.311 38 H CB -0.561 29.113 29.762 -0.146 0.000 1.377 38 H HN 0.549 nan 8.280 nan 0.000 0.504 39 G N 0.810 109.623 108.800 0.022 0.000 2.509 39 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.218 39 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.218 39 G C 2.007 176.862 174.900 -0.075 0.000 1.124 39 G CA 0.367 45.464 45.100 -0.005 0.000 0.776 39 G HN 0.428 nan 8.290 nan 0.000 0.547 40 L N -0.051 121.109 121.223 -0.105 0.000 2.023 40 L HA 0.085 4.425 4.340 -0.000 0.000 0.205 40 L C 2.784 179.672 176.870 0.029 0.000 1.073 40 L CA 0.871 55.661 54.840 -0.084 0.000 0.745 40 L CB -0.176 41.777 42.059 -0.177 0.000 0.900 40 L HN 0.187 nan 8.230 nan 0.000 0.435 41 I N -0.414 120.183 120.570 0.045 0.000 2.069 41 I HA -0.412 3.758 4.170 -0.000 0.000 0.237 41 I C 2.689 178.870 176.117 0.107 0.000 1.053 41 I CA 1.705 63.195 61.300 0.317 0.000 1.311 41 I CB -0.483 37.567 38.000 0.083 0.000 1.030 41 I HN 0.305 nan 8.210 nan 0.000 0.398 42 M N 0.206 119.741 119.600 -0.108 0.000 2.190 42 M HA -0.355 4.125 4.480 -0.000 0.000 0.252 42 M C 1.958 178.217 176.300 -0.068 0.000 1.076 42 M CA 2.091 57.371 55.300 -0.034 0.000 1.079 42 M CB -1.313 31.281 32.600 -0.009 0.000 1.303 42 M HN 0.358 nan 8.290 nan 0.000 0.412 43 D N -0.433 119.958 120.400 -0.015 0.000 2.149 43 D HA -0.180 4.460 4.640 -0.000 0.000 0.198 43 D C 1.971 178.241 176.300 -0.051 0.000 0.990 43 D CA 1.505 55.489 54.000 -0.026 0.000 0.839 43 D CB -0.324 40.488 40.800 0.020 0.000 0.948 43 D HN 0.304 nan 8.370 nan 0.000 0.460 44 R N 0.845 121.369 120.500 0.040 0.000 2.082 44 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 44 R C 2.241 178.468 176.300 -0.123 0.000 1.136 44 R CA 2.104 58.216 56.100 0.020 0.000 0.935 44 R CB -0.861 29.452 30.300 0.022 0.000 0.842 44 R HN 0.014 nan 8.270 nan 0.000 0.430 45 T N 0.465 114.906 114.554 -0.190 0.000 2.708 45 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 45 T C 1.513 175.867 174.700 -0.577 0.000 1.037 45 T CA 1.481 63.401 62.100 -0.300 0.000 1.146 45 T CB -0.378 68.332 68.868 -0.263 0.000 0.865 45 T HN 0.487 nan 8.240 nan 0.000 0.435 46 E N 0.398 120.111 120.200 -0.812 0.000 2.339 46 E HA -0.271 4.079 4.350 -0.000 0.000 0.201 46 E C 2.149 178.551 176.600 -0.330 0.000 1.015 46 E CA 1.104 57.018 56.400 -0.809 0.000 0.841 46 E CB 0.105 29.591 29.700 -0.357 0.000 0.754 46 E HN 0.232 nan 8.360 nan 0.000 0.508 47 R N -0.742 119.624 120.500 -0.224 0.000 2.243 47 R HA 0.088 4.428 4.340 -0.000 0.000 0.193 47 R C 1.924 178.176 176.300 -0.080 0.000 0.933 47 R CA 0.301 56.340 56.100 -0.102 0.000 1.105 47 R CB -0.805 29.467 30.300 -0.048 0.000 1.169 47 R HN 0.192 nan 8.270 nan 0.000 0.599 48 L N 1.025 122.192 121.223 -0.093 0.000 2.263 48 L HA 0.032 4.372 4.340 -0.000 0.000 0.216 48 L C 1.784 178.608 176.870 -0.078 0.000 1.111 48 L CA 2.071 56.883 54.840 -0.047 0.000 0.773 48 L CB -0.477 41.554 42.059 -0.046 0.000 0.906 48 L HN 0.370 nan 8.230 nan 0.000 0.439 49 A N -1.365 121.383 122.820 -0.121 0.000 2.067 49 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 49 A C 2.225 179.774 177.584 -0.059 0.000 1.156 49 A CA 0.546 52.519 52.037 -0.107 0.000 0.683 49 A CB -0.421 18.529 19.000 -0.082 0.000 0.808 49 A HN 0.372 nan 8.150 nan 0.000 0.455 50 R N -0.219 120.259 120.500 -0.038 0.000 2.547 50 R HA 0.065 4.405 4.340 -0.000 0.000 0.258 50 R C -0.388 175.924 176.300 0.020 0.000 1.115 50 R CA 0.422 56.519 56.100 -0.006 0.000 1.152 50 R CB -0.050 30.248 30.300 -0.002 0.000 1.221 50 R HN 0.466 nan 8.270 nan 0.000 0.539 51 D N -1.771 118.647 120.400 0.029 0.000 2.680 51 D HA -0.020 4.620 4.640 -0.000 0.000 0.295 51 D C 1.007 177.376 176.300 0.115 0.000 1.097 51 D CA 0.121 54.186 54.000 0.109 0.000 0.952 51 D CB 0.281 41.205 40.800 0.206 0.000 1.491 51 D HN -0.112 nan 8.370 nan 0.000 0.486 52 V N 1.487 121.380 119.914 -0.035 0.000 3.535 52 V HA 0.023 4.143 4.120 -0.000 0.000 0.276 52 V C 1.284 177.352 176.094 -0.043 0.000 1.227 52 V CA 1.092 63.293 62.300 -0.165 0.000 1.209 52 V CB -0.643 30.916 31.823 -0.439 0.000 0.969 52 V HN 0.242 nan 8.190 nan 0.000 0.469 53 M N -0.931 118.677 119.600 0.014 0.000 2.198 53 M HA 0.197 4.677 4.480 -0.000 0.000 0.326 53 M C 1.683 178.009 176.300 0.044 0.000 0.924 53 M CA 0.211 55.526 55.300 0.024 0.000 1.118 53 M CB 0.541 33.149 32.600 0.012 0.000 1.947 53 M HN 0.168 nan 8.290 nan 0.000 0.662 54 K N 0.958 121.394 120.400 0.059 0.000 2.418 54 K HA 0.052 4.372 4.320 -0.000 0.000 0.195 54 K C 1.002 177.643 176.600 0.068 0.000 1.035 54 K CA 1.364 57.685 56.287 0.058 0.000 1.003 54 K CB 0.283 32.817 32.500 0.057 0.000 0.793 54 K HN 0.496 nan 8.250 nan 0.000 0.494 55 E N -0.903 119.351 120.200 0.090 0.000 2.419 55 E HA 0.116 4.465 4.350 -0.000 0.000 0.197 55 E C 1.582 178.245 176.600 0.105 0.000 0.920 55 E CA 0.191 56.648 56.400 0.095 0.000 1.085 55 E CB -0.091 29.679 29.700 0.117 0.000 1.084 55 E HN 0.114 nan 8.360 nan 0.000 0.490 56 M N 1.742 121.405 119.600 0.105 0.000 2.630 56 M HA 0.038 4.518 4.480 -0.000 0.000 0.254 56 M C 1.981 178.344 176.300 0.104 0.000 1.092 56 M CA 0.685 56.047 55.300 0.103 0.000 1.087 56 M CB -0.154 32.490 32.600 0.073 0.000 1.453 56 M HN 0.251 nan 8.290 nan 0.000 0.509 57 G N 0.985 109.830 108.800 0.075 0.000 2.764 57 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 57 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 57 G C 1.132 176.056 174.900 0.041 0.000 1.259 57 G CA 1.000 46.131 45.100 0.052 0.000 0.793 57 G HN 0.570 nan 8.290 nan 0.000 0.633 58 G N 0.026 108.830 108.800 0.006 0.000 3.353 58 G HA2 0.423 4.383 3.960 -0.000 0.000 0.247 58 G HA3 0.423 4.383 3.960 -0.000 0.000 0.247 58 G C -0.328 174.394 174.900 -0.296 0.000 1.025 58 G CA -0.191 44.847 45.100 -0.103 0.000 1.863 58 G HN 0.506 nan 8.290 nan 0.000 0.635 59 H N -0.259 118.781 119.070 -0.049 0.000 3.085 59 H HA 0.102 4.659 4.556 0.000 0.000 0.356 59 H C -0.646 174.649 175.328 -0.055 0.000 1.178 59 H CA -0.798 55.157 56.048 -0.156 0.000 1.214 59 H CB 1.367 31.058 29.762 -0.118 0.000 1.881 59 H HN 0.302 nan 8.280 nan 0.000 0.538 60 H N 3.428 122.596 119.070 0.164 0.000 3.253 60 H HA 0.029 4.585 4.556 -0.000 0.000 0.250 60 H C 0.785 176.170 175.328 0.096 0.000 1.051 60 H CA 0.053 56.160 56.048 0.099 0.000 1.458 60 H CB -0.312 29.498 29.762 0.081 0.000 1.549 60 H HN 0.250 nan 8.280 nan 0.000 0.506 61 I N 3.292 123.964 120.570 0.170 0.000 2.612 61 I HA 0.135 4.304 4.170 -0.000 0.000 0.295 61 I C 0.741 176.915 176.117 0.096 0.000 1.011 61 I CA -0.794 60.571 61.300 0.109 0.000 1.326 61 I CB 1.507 39.554 38.000 0.078 0.000 1.427 61 I HN 0.194 nan 8.210 nan 0.000 0.537 62 V N 4.034 123.994 119.914 0.076 0.000 2.483 62 V HA 0.632 4.752 4.120 -0.000 0.000 0.297 62 V C 0.097 176.229 176.094 0.063 0.000 1.027 62 V CA -0.746 61.600 62.300 0.077 0.000 0.855 62 V CB 1.628 33.496 31.823 0.075 0.000 0.995 62 V HN 0.899 nan 8.190 nan 0.000 0.424 63 A N 5.382 128.248 122.820 0.078 0.000 2.305 63 A HA 0.923 5.243 4.320 -0.000 0.000 0.322 63 A C -1.072 176.534 177.584 0.037 0.000 1.187 63 A CA -0.429 51.644 52.037 0.059 0.000 0.825 63 A CB 1.131 20.195 19.000 0.108 0.000 1.164 63 A HN 0.862 nan 8.150 nan 0.000 0.498 64 L N 2.775 123.965 121.223 -0.055 0.000 2.436 64 L HA 0.643 4.983 4.340 -0.000 0.000 0.268 64 L C -0.782 175.900 176.870 -0.314 0.000 0.974 64 L CA -0.230 54.539 54.840 -0.119 0.000 0.826 64 L CB 1.695 43.736 42.059 -0.030 0.000 1.291 64 L HN 0.925 nan 8.230 nan 0.000 0.406 65 C N 5.143 124.111 119.300 -0.554 0.000 2.382 65 C HA 0.827 5.287 4.460 -0.000 0.000 0.327 65 C C -0.321 174.445 174.990 -0.373 0.000 1.250 65 C CA -0.561 58.018 59.018 -0.732 0.000 1.707 65 C CB 1.068 27.732 27.740 -1.793 0.000 2.272 65 C HN 0.646 nan 8.230 nan 0.000 0.506 66 V N 7.338 127.108 119.914 -0.240 0.000 2.461 66 V HA 0.305 4.425 4.120 -0.000 0.000 0.275 66 V C 0.473 176.509 176.094 -0.098 0.000 1.047 66 V CA 0.071 62.300 62.300 -0.119 0.000 0.955 66 V CB 0.895 32.675 31.823 -0.071 0.000 0.988 66 V HN 0.953 nan 8.190 nan 0.000 0.471 67 L N 4.397 125.592 121.223 -0.047 0.000 2.994 67 L HA 0.825 5.164 4.340 -0.000 0.000 0.198 67 L C 1.200 178.074 176.870 0.006 0.000 1.530 67 L CA 0.641 55.481 54.840 -0.000 0.000 1.565 67 L CB 0.801 42.886 42.059 0.043 0.000 2.470 67 L HN 0.804 nan 8.230 nan 0.000 0.564 68 A N -0.792 122.044 122.820 0.026 0.000 3.562 68 A HA 0.122 4.442 4.320 -0.000 0.000 0.232 68 A C 0.698 178.299 177.584 0.028 0.000 1.178 68 A CA 0.694 52.739 52.037 0.013 0.000 1.500 68 A CB -2.425 16.565 19.000 -0.017 0.000 1.009 68 A HN 2.019 nan 8.150 nan 0.000 0.862 69 G N -2.424 106.416 108.800 0.066 0.000 2.565 69 G HA2 0.514 4.474 3.960 -0.000 0.000 0.229 69 G HA3 0.514 4.474 3.960 -0.000 0.000 0.229 69 G C 0.864 175.810 174.900 0.077 0.000 1.242 69 G CA 0.865 46.033 45.100 0.113 0.000 1.055 69 G HN 2.223 nan 8.290 nan 0.000 0.604 70 G N -0.025 108.841 108.800 0.111 0.000 4.596 70 G HA2 0.474 4.434 3.960 -0.000 0.000 0.276 70 G HA3 0.474 4.434 3.960 -0.000 0.000 0.276 70 G C 0.974 175.921 174.900 0.079 0.000 1.013 70 G CA 0.853 45.970 45.100 0.028 0.000 0.778 70 G HN 1.070 nan 8.290 nan 0.000 0.389 71 Y N 1.662 122.007 120.300 0.074 0.000 2.030 71 Y HA -0.069 4.481 4.550 -0.000 0.000 0.274 71 Y C 2.415 178.353 175.900 0.064 0.000 1.153 71 Y CA 1.667 59.851 58.100 0.140 0.000 1.115 71 Y CB -0.731 37.782 38.460 0.087 0.000 0.969 71 Y HN 0.045 nan 8.280 nan 0.000 0.488 72 K N 0.663 120.493 120.400 -0.949 0.000 1.975 72 K HA -0.301 4.019 4.320 -0.000 0.000 0.230 72 K C 1.940 178.326 176.600 -0.356 0.000 1.044 72 K CA 2.275 58.150 56.287 -0.687 0.000 1.022 72 K CB -1.476 30.462 32.500 -0.937 0.000 0.739 72 K HN 0.422 nan 8.250 nan 0.000 0.446 73 F N 0.594 120.194 119.950 -0.584 0.000 2.214 73 F HA -0.267 4.260 4.527 -0.000 0.000 0.302 73 F C 1.885 177.647 175.800 -0.064 0.000 1.063 73 F CA 1.852 59.654 58.000 -0.330 0.000 1.319 73 F CB -0.513 38.291 39.000 -0.326 0.000 1.046 73 F HN 0.297 nan 8.300 nan 0.000 0.505 74 F N 0.930 120.665 119.950 -0.359 0.000 2.098 74 F HA 0.042 4.570 4.527 0.000 0.000 0.294 74 F C 2.197 177.801 175.800 -0.326 0.000 1.107 74 F CA 1.181 58.960 58.000 -0.368 0.000 1.234 74 F CB -1.484 37.387 39.000 -0.216 0.000 1.002 74 F HN 0.029 nan 8.300 nan 0.000 0.472 75 A N 1.119 123.607 122.820 -0.553 0.000 1.873 75 A HA -0.247 4.073 4.320 -0.000 0.000 0.211 75 A C 1.969 179.343 177.584 -0.351 0.000 1.218 75 A CA 2.107 53.799 52.037 -0.576 0.000 0.659 75 A CB -1.494 17.333 19.000 -0.289 0.000 0.853 75 A HN 0.482 nan 8.150 nan 0.000 0.466 76 D N -0.540 119.748 120.400 -0.187 0.000 2.978 76 D HA -0.293 4.347 4.640 -0.000 0.000 0.235 76 D C 1.676 177.978 176.300 0.004 0.000 1.081 76 D CA 1.992 55.953 54.000 -0.066 0.000 0.925 76 D CB -1.140 39.739 40.800 0.132 0.000 1.070 76 D HN 0.423 nan 8.370 nan 0.000 0.494 77 L N -0.202 120.969 121.223 -0.087 0.000 2.085 77 L HA -0.221 4.119 4.340 -0.000 0.000 0.218 77 L C 2.136 178.972 176.870 -0.057 0.000 1.080 77 L CA 1.677 56.456 54.840 -0.103 0.000 0.776 77 L CB -0.684 41.121 42.059 -0.422 0.000 0.891 77 L HN 0.116 nan 8.230 nan 0.000 0.437 78 L N -0.517 120.617 121.223 -0.148 0.000 2.056 78 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 78 L C 2.222 179.032 176.870 -0.101 0.000 1.078 78 L CA 1.756 56.518 54.840 -0.130 0.000 0.749 78 L CB -0.984 40.926 42.059 -0.249 0.000 0.901 78 L HN 0.346 nan 8.230 nan 0.000 0.433 79 D N -1.627 118.688 120.400 -0.142 0.000 2.218 79 D HA -0.197 4.442 4.640 -0.000 0.000 0.204 79 D C 1.571 177.792 176.300 -0.131 0.000 0.976 79 D CA 1.128 55.029 54.000 -0.164 0.000 0.853 79 D CB 0.006 40.659 40.800 -0.246 0.000 0.939 79 D HN 0.348 nan 8.370 nan 0.000 0.481 80 Y N 0.114 120.359 120.300 -0.091 0.000 2.502 80 Y HA 0.142 4.692 4.550 -0.000 0.000 0.295 80 Y C 1.977 177.839 175.900 -0.063 0.000 1.193 80 Y CA 0.159 58.218 58.100 -0.068 0.000 1.295 80 Y CB 0.100 38.515 38.460 -0.074 0.000 1.059 80 Y HN 0.010 nan 8.280 nan 0.000 0.514 81 I N -1.892 118.718 120.570 0.067 0.000 3.812 81 I HA -0.080 4.089 4.170 -0.000 0.000 0.292 81 I C 1.721 177.847 176.117 0.013 0.000 1.206 81 I CA 0.195 61.512 61.300 0.028 0.000 1.370 81 I CB 0.091 38.090 38.000 -0.002 0.000 1.328 81 I HN -0.118 nan 8.210 nan 0.000 0.453 82 K N 1.981 122.378 120.400 -0.006 0.000 2.052 82 K HA -0.231 4.089 4.320 -0.000 0.000 0.215 82 K C 2.194 178.791 176.600 -0.005 0.000 1.053 82 K CA 2.188 58.468 56.287 -0.012 0.000 0.934 82 K CB -0.435 32.045 32.500 -0.033 0.000 0.717 82 K HN 0.336 nan 8.250 nan 0.000 0.450 83 A N 1.142 123.959 122.820 -0.006 0.000 1.865 83 A HA -0.172 4.147 4.320 -0.000 0.000 0.217 83 A C 2.155 179.750 177.584 0.018 0.000 1.191 83 A CA 1.517 53.556 52.037 0.003 0.000 0.623 83 A CB -0.833 18.171 19.000 0.006 0.000 0.826 83 A HN 0.247 nan 8.150 nan 0.000 0.444 84 L N -0.107 121.134 121.223 0.031 0.000 2.450 84 L HA -0.227 4.113 4.340 -0.000 0.000 0.225 84 L C 1.933 178.815 176.870 0.020 0.000 1.145 84 L CA 1.059 55.917 54.840 0.029 0.000 0.801 84 L CB -0.461 41.617 42.059 0.031 0.000 0.924 84 L HN 0.442 nan 8.230 nan 0.000 0.447 85 N N -0.609 118.100 118.700 0.016 0.000 2.124 85 N HA -0.114 4.626 4.740 -0.000 0.000 0.188 85 N C 1.811 177.328 175.510 0.012 0.000 1.045 85 N CA 1.199 54.258 53.050 0.014 0.000 0.846 85 N CB -0.223 38.272 38.487 0.013 0.000 1.020 85 N HN 0.258 nan 8.380 nan 0.000 0.432 86 R N 0.822 121.327 120.500 0.008 0.000 2.075 86 R HA 0.027 4.367 4.340 -0.000 0.000 0.230 86 R C 0.613 176.918 176.300 0.008 0.000 1.140 86 R CA 1.331 57.435 56.100 0.006 0.000 0.928 86 R CB -1.110 29.192 30.300 0.002 0.000 0.834 86 R HN 0.149 nan 8.270 nan 0.000 0.429 87 N N 1.237 119.943 118.700 0.010 0.000 2.734 87 N HA 0.015 4.755 4.740 -0.000 0.000 0.201 87 N C -0.583 174.935 175.510 0.013 0.000 1.458 87 N CA 0.485 53.542 53.050 0.012 0.000 0.931 87 N CB 0.159 38.656 38.487 0.016 0.000 1.119 87 N HN 0.232 nan 8.380 nan 0.000 0.454 88 S N -1.552 114.156 115.700 0.012 0.000 2.611 88 S HA 0.070 4.540 4.470 -0.000 0.000 0.268 88 S C 0.413 175.019 174.600 0.011 0.000 1.156 88 S CA -0.763 57.444 58.200 0.012 0.000 0.817 88 S CB 1.706 64.915 63.200 0.014 0.000 1.122 88 S HN 0.104 nan 8.310 nan 0.000 0.466 89 D N 0.426 120.831 120.400 0.010 0.000 2.194 89 D HA -0.016 4.624 4.640 -0.000 0.000 0.204 89 D C 0.441 176.747 176.300 0.009 0.000 0.964 89 D CA 0.621 54.626 54.000 0.008 0.000 0.846 89 D CB 0.290 41.094 40.800 0.007 0.000 0.962 89 D HN 0.120 nan 8.370 nan 0.000 0.490 90 R N 1.596 122.102 120.500 0.011 0.000 2.248 90 R HA 0.156 4.496 4.340 -0.000 0.000 0.337 90 R C -0.447 175.863 176.300 0.016 0.000 1.085 90 R CA -0.076 56.030 56.100 0.011 0.000 0.934 90 R CB 0.468 30.775 30.300 0.012 0.000 1.034 90 R HN -0.031 nan 8.270 nan 0.000 0.465 91 S N 3.744 119.454 115.700 0.017 0.000 2.572 91 S HA 0.157 4.627 4.470 -0.000 0.000 0.267 91 S C 0.911 175.532 174.600 0.035 0.000 1.361 91 S CA 0.110 58.325 58.200 0.025 0.000 1.009 91 S CB 0.516 63.733 63.200 0.028 0.000 0.888 91 S HN 0.594 nan 8.310 nan 0.000 0.553 92 I N 1.007 121.600 120.570 0.039 0.000 2.831 92 I HA 0.219 4.389 4.170 -0.000 0.000 0.326 92 I C -2.809 173.340 176.117 0.054 0.000 1.449 92 I CA -1.389 59.940 61.300 0.048 0.000 0.809 92 I CB 0.835 38.855 38.000 0.033 0.000 2.112 92 I HN 0.288 nan 8.210 nan 0.000 0.584 93 P HA 0.228 nan 4.420 nan 0.000 0.264 93 P C -0.449 176.893 177.300 0.070 0.000 1.193 93 P CA 0.701 63.832 63.100 0.053 0.000 0.763 93 P CB 0.570 32.295 31.700 0.041 0.000 0.810 94 M N 0.981 120.613 119.600 0.054 0.000 2.622 94 M HA 0.443 4.923 4.480 -0.000 0.000 0.276 94 M C -0.480 175.859 176.300 0.065 0.000 1.265 94 M CA -0.575 54.766 55.300 0.068 0.000 0.850 94 M CB 2.830 35.469 32.600 0.066 0.000 1.720 94 M HN 0.110 nan 8.290 nan 0.000 0.465 95 T N 1.141 115.744 114.554 0.082 0.000 2.879 95 T HA 0.643 4.993 4.350 -0.000 0.000 0.290 95 T C -0.424 174.353 174.700 0.127 0.000 0.993 95 T CA -0.614 61.539 62.100 0.088 0.000 0.975 95 T CB 0.847 69.759 68.868 0.073 0.000 0.981 95 T HN 0.420 nan 8.240 nan 0.000 0.439 96 V N 4.093 124.112 119.914 0.175 0.000 3.893 96 V HA 0.463 4.583 4.120 -0.000 0.000 0.284 96 V C 0.370 176.639 176.094 0.293 0.000 1.040 96 V CA -0.111 62.368 62.300 0.299 0.000 1.050 96 V CB 0.324 32.444 31.823 0.494 0.000 1.209 96 V HN 1.032 nan 8.190 nan 0.000 0.457 97 D N -2.160 118.504 120.400 0.441 0.000 2.728 97 D HA 0.643 5.283 4.640 -0.000 0.000 0.249 97 D C -1.644 175.103 176.300 0.745 0.000 1.225 97 D CA -0.306 53.936 54.000 0.403 0.000 0.748 97 D CB 1.542 42.449 40.800 0.179 0.000 1.326 97 D HN 0.296 nan 8.370 nan 0.000 0.426 98 F N 0.913 120.847 119.950 -0.027 0.000 2.685 98 F HA 0.745 5.271 4.527 -0.000 0.000 0.315 98 F C -0.832 174.937 175.800 -0.052 0.000 1.126 98 F CA -1.085 56.875 58.000 -0.067 0.000 0.950 98 F CB 1.656 40.654 39.000 -0.002 0.000 1.360 98 F HN 0.323 nan 8.300 nan 0.000 0.469 99 I N 0.824 121.483 120.570 0.147 0.000 0.000 99 I HA 0.309 4.479 4.170 -0.000 0.000 0.000 99 I C -0.558 175.576 176.117 0.029 0.000 0.000 99 I CA -0.530 60.805 61.300 0.058 0.000 0.000 99 I CB 1.749 39.760 38.000 0.018 0.000 0.000 99 I HN 0.632 nan 8.210 nan 0.000 0.000 100 R N 5.672 126.188 120.500 0.026 0.000 2.048 100 R HA 0.164 4.504 4.340 -0.000 0.000 0.224 100 R C 1.408 177.708 176.300 0.000 0.000 1.163 100 R CA 2.228 58.338 56.100 0.016 0.000 0.956 100 R CB -0.386 29.926 30.300 0.020 0.000 0.849 100 R HN 0.771 nan 8.270 nan 0.000 0.435 101 L N 0.064 121.285 121.223 -0.003 0.000 4.491 101 L HA -0.236 4.104 4.340 -0.000 0.000 0.433 101 L C 0.528 177.397 176.870 -0.002 0.000 1.135 101 L CA 1.607 56.442 54.840 -0.008 0.000 0.971 101 L CB -1.809 40.240 42.059 -0.017 0.000 1.949 101 L HN 0.838 nan 8.230 nan 0.000 0.953 102 G N -0.509 108.292 108.800 0.001 0.000 2.566 102 G HA2 0.043 4.003 3.960 -0.000 0.000 0.308 102 G HA3 0.043 4.003 3.960 -0.000 0.000 0.308 102 G C 0.051 174.945 174.900 -0.010 0.000 1.317 102 G CA 1.040 46.142 45.100 0.002 0.000 0.930 102 G HN 2.382 nan 8.290 nan 0.000 0.547 103 S N -3.192 112.503 115.700 -0.007 0.000 2.756 103 S HA 0.357 4.827 4.470 -0.000 0.000 0.295 103 S C -0.442 174.136 174.600 -0.036 0.000 0.945 103 S CA 0.289 58.458 58.200 -0.053 0.000 0.838 103 S CB 0.187 63.292 63.200 -0.157 0.000 1.042 103 S HN 2.209 nan 8.310 nan 0.000 0.467 104 Y N -1.134 119.193 120.300 0.045 0.000 2.687 104 Y HA 0.413 4.963 4.550 -0.000 0.000 0.367 104 Y C 0.870 176.820 175.900 0.083 0.000 1.119 104 Y CA -1.411 56.722 58.100 0.056 0.000 1.459 104 Y CB -1.383 37.111 38.460 0.056 0.000 1.399 104 Y HN 0.697 nan 8.280 nan 0.000 0.481 105 C N 3.757 122.975 119.300 -0.136 0.000 2.695 105 C HA -0.167 4.293 4.460 -0.000 0.000 0.472 105 C C 0.593 175.624 174.990 0.069 0.000 1.257 105 C CA 0.462 59.422 59.018 -0.097 0.000 1.518 105 C CB -2.805 24.911 27.740 -0.040 0.000 2.665 105 C HN 0.713 nan 8.230 nan 0.000 0.614 106 N N 0.657 119.464 118.700 0.178 0.000 2.992 106 N HA 0.253 4.993 4.740 -0.000 0.000 0.338 106 N C 0.854 176.654 175.510 0.484 0.000 1.376 106 N CA -0.603 52.617 53.050 0.284 0.000 0.778 106 N CB 0.425 39.040 38.487 0.214 0.000 1.232 106 N HN 0.333 nan 8.380 nan 0.000 0.581 107 D N -0.283 120.304 120.400 0.311 0.000 2.422 107 D HA 0.091 4.731 4.640 -0.000 0.000 0.218 107 D C -0.052 176.088 176.300 -0.266 0.000 1.047 107 D CA 0.510 54.382 54.000 -0.215 0.000 0.885 107 D CB 0.705 41.325 40.800 -0.300 0.000 1.035 107 D HN 0.329 nan 8.370 nan 0.000 0.502 108 Q N 0.649 120.427 119.800 -0.037 0.000 2.584 108 Q HA 0.165 4.505 4.340 -0.000 0.000 0.218 108 Q C 0.439 176.424 176.000 -0.026 0.000 1.079 108 Q CA -0.082 55.687 55.803 -0.056 0.000 1.008 108 Q CB 0.758 29.480 28.738 -0.026 0.000 1.267 108 Q HN 0.045 nan 8.270 nan 0.000 0.586 109 S N -0.802 114.864 115.700 -0.057 0.000 2.600 109 S HA 0.393 4.863 4.470 -0.000 0.000 0.265 109 S C -0.345 174.154 174.600 -0.168 0.000 1.325 109 S CA -0.808 57.347 58.200 -0.075 0.000 1.002 109 S CB 0.935 64.099 63.200 -0.061 0.000 0.921 109 S HN 0.474 nan 8.310 nan 0.000 0.554 110 T N 0.806 115.217 114.554 -0.238 0.000 2.792 110 T HA 0.711 5.061 4.350 -0.000 0.000 0.280 110 T C 0.209 174.739 174.700 -0.284 0.000 0.990 110 T CA -0.316 61.510 62.100 -0.457 0.000 0.960 110 T CB 1.372 69.989 68.868 -0.418 0.000 0.939 110 T HN 1.124 nan 8.240 nan 0.000 0.439 111 G N 2.472 111.100 108.800 -0.288 0.000 4.494 111 G HA2 0.461 4.421 3.960 -0.000 0.000 0.238 111 G HA3 0.461 4.421 3.960 -0.000 0.000 0.238 111 G C -1.216 173.630 174.900 -0.091 0.000 3.102 111 G CA -0.609 44.405 45.100 -0.144 0.000 0.616 111 G HN 0.831 nan 8.290 nan 0.000 0.237 112 D N -0.233 120.126 120.400 -0.069 0.000 2.951 112 D HA 0.330 4.970 4.640 -0.000 0.000 0.262 112 D C -1.585 174.736 176.300 0.036 0.000 1.110 112 D CA -0.570 53.425 54.000 -0.009 0.000 0.724 112 D CB 0.895 41.700 40.800 0.008 0.000 1.516 112 D HN 0.112 nan 8.370 nan 0.000 0.447 113 I N 2.113 122.702 120.570 0.032 0.000 2.595 113 I HA 0.311 4.481 4.170 -0.000 0.000 0.275 113 I C -0.552 175.585 176.117 0.034 0.000 1.092 113 I CA -0.441 60.884 61.300 0.042 0.000 1.145 113 I CB 1.362 39.371 38.000 0.015 0.000 1.276 113 I HN 0.208 nan 8.210 nan 0.000 0.497 114 K N 4.196 124.626 120.400 0.051 0.000 2.268 114 K HA 0.558 4.878 4.320 -0.000 0.000 0.276 114 K C -0.381 176.235 176.600 0.027 0.000 1.080 114 K CA -0.593 55.716 56.287 0.036 0.000 0.910 114 K CB 1.521 34.048 32.500 0.045 0.000 1.163 114 K HN 0.208 nan 8.250 nan 0.000 0.465 115 V N 4.331 124.252 119.914 0.013 0.000 2.811 115 V HA 0.135 4.255 4.120 -0.000 0.000 0.302 115 V C 0.816 176.915 176.094 0.008 0.000 1.063 115 V CA -0.100 62.204 62.300 0.006 0.000 1.088 115 V CB 0.767 32.587 31.823 -0.005 0.000 0.982 115 V HN 0.720 nan 8.190 nan 0.000 0.485 116 I N 2.684 123.258 120.570 0.007 0.000 3.297 116 I HA 0.480 4.650 4.170 -0.000 0.000 0.321 116 I C 0.440 176.562 176.117 0.009 0.000 1.503 116 I CA 0.375 61.681 61.300 0.009 0.000 0.929 116 I CB 0.055 38.062 38.000 0.011 0.000 1.531 116 I HN 0.918 nan 8.210 nan 0.000 0.599 117 G N -0.046 108.758 108.800 0.007 0.000 2.340 117 G HA2 0.384 4.344 3.960 -0.000 0.000 0.527 117 G HA3 0.384 4.344 3.960 -0.000 0.000 0.527 117 G C 0.219 175.126 174.900 0.012 0.000 1.381 117 G CA 0.099 45.205 45.100 0.010 0.000 1.001 117 G HN 0.732 nan 8.290 nan 0.000 0.626 118 G N -0.444 108.367 108.800 0.018 0.000 2.324 118 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.292 118 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.292 118 G C 0.662 175.573 174.900 0.017 0.000 1.079 118 G CA 1.243 46.358 45.100 0.025 0.000 1.026 118 G HN 1.461 nan 8.290 nan 0.000 0.506 119 D N 0.164 120.573 120.400 0.015 0.000 2.349 119 D HA 0.009 4.649 4.640 -0.000 0.000 0.215 119 D C 0.436 176.761 176.300 0.041 0.000 1.016 119 D CA 0.313 54.317 54.000 0.008 0.000 0.870 119 D CB -0.022 40.781 40.800 0.005 0.000 0.917 119 D HN 0.574 nan 8.370 nan 0.000 0.524 120 D N 0.659 121.091 120.400 0.052 0.000 2.433 120 D HA 0.060 4.699 4.640 -0.000 0.000 0.274 120 D C 0.414 176.776 176.300 0.103 0.000 1.344 120 D CA 0.271 54.315 54.000 0.074 0.000 0.989 120 D CB 0.608 41.436 40.800 0.046 0.000 1.116 120 D HN 0.166 nan 8.370 nan 0.000 0.533 121 L N 1.277 122.611 121.223 0.185 0.000 3.888 121 L HA 0.029 4.369 4.340 -0.000 0.000 0.369 121 L C 1.709 178.803 176.870 0.374 0.000 1.200 121 L CA 0.097 55.082 54.840 0.241 0.000 1.268 121 L CB 0.203 42.372 42.059 0.182 0.000 1.573 121 L HN 0.180 nan 8.230 nan 0.000 0.632 122 S N -0.376 115.503 115.700 0.298 0.000 2.392 122 S HA -0.299 4.170 4.470 -0.000 0.000 0.232 122 S C 2.022 176.537 174.600 -0.140 0.000 1.041 122 S CA 2.384 60.514 58.200 -0.116 0.000 1.026 122 S CB -0.417 62.739 63.200 -0.074 0.000 0.845 122 S HN 0.644 nan 8.310 nan 0.000 0.465 123 T N 1.900 116.448 114.554 -0.010 0.000 2.643 123 T HA -0.103 4.247 4.350 -0.000 0.000 0.264 123 T C 1.679 176.388 174.700 0.016 0.000 1.045 123 T CA 1.306 63.404 62.100 -0.005 0.000 1.155 123 T CB -0.627 68.255 68.868 0.023 0.000 0.863 123 T HN 0.130 nan 8.240 nan 0.000 0.420 124 L N 1.635 122.898 121.223 0.067 0.000 2.325 124 L HA -0.152 4.188 4.340 -0.000 0.000 0.221 124 L C 1.581 178.488 176.870 0.061 0.000 1.091 124 L CA 1.655 56.545 54.840 0.084 0.000 0.813 124 L CB -1.932 40.208 42.059 0.134 0.000 0.893 124 L HN 0.386 nan 8.230 nan 0.000 0.446 125 T N 0.109 114.681 114.554 0.030 0.000 2.903 125 T HA 0.264 4.614 4.350 -0.000 0.000 0.299 125 T C 0.991 175.699 174.700 0.013 0.000 1.041 125 T CA 0.809 62.912 62.100 0.006 0.000 1.138 125 T CB -0.109 68.719 68.868 -0.066 0.000 1.040 125 T HN 0.771 nan 8.240 nan 0.000 0.524 126 G N 2.931 111.741 108.800 0.017 0.000 2.359 126 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.298 126 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.298 126 G C -0.146 174.771 174.900 0.029 0.000 1.030 126 G CA 0.572 45.683 45.100 0.018 0.000 1.149 126 G HN 0.784 nan 8.290 nan 0.000 0.512 127 K N -1.221 119.194 120.400 0.024 0.000 2.617 127 K HA 0.348 4.668 4.320 -0.000 0.000 0.293 127 K C -1.014 175.588 176.600 0.004 0.000 1.034 127 K CA -1.163 55.143 56.287 0.032 0.000 0.884 127 K CB 0.725 33.262 32.500 0.062 0.000 1.541 127 K HN 0.091 nan 8.250 nan 0.000 0.409 128 N N 0.680 119.381 118.700 0.002 0.000 2.420 128 N HA 0.337 5.076 4.740 -0.000 0.000 0.249 128 N C -1.329 174.196 175.510 0.025 0.000 1.033 128 N CA -0.477 52.563 53.050 -0.017 0.000 0.944 128 N CB 1.207 39.670 38.487 -0.039 0.000 1.113 128 N HN 0.149 nan 8.380 nan 0.000 0.502 129 V N 2.673 122.604 119.914 0.028 0.000 2.555 129 V HA 0.556 4.676 4.120 -0.000 0.000 0.302 129 V C -0.057 176.065 176.094 0.046 0.000 1.038 129 V CA -1.041 61.283 62.300 0.040 0.000 0.887 129 V CB 1.538 33.388 31.823 0.045 0.000 0.991 129 V HN 0.547 nan 8.190 nan 0.000 0.434 130 L N 2.645 123.891 121.223 0.038 0.000 2.381 130 L HA 0.862 5.202 4.340 -0.000 0.000 0.268 130 L C -1.146 175.738 176.870 0.025 0.000 0.997 130 L CA -0.620 54.246 54.840 0.045 0.000 0.818 130 L CB 1.850 43.909 42.059 -0.000 0.000 1.310 130 L HN 0.370 nan 8.230 nan 0.000 0.416 131 I N 2.400 122.999 120.570 0.048 0.000 3.062 131 I HA 0.726 4.896 4.170 -0.000 0.000 0.318 131 I C 0.030 176.159 176.117 0.022 0.000 1.026 131 I CA -0.692 60.619 61.300 0.017 0.000 1.096 131 I CB 1.963 39.987 38.000 0.040 0.000 1.348 131 I HN 0.455 nan 8.210 nan 0.000 0.543 132 V N 1.241 121.150 119.914 -0.008 0.000 3.087 132 V HA 0.598 4.718 4.120 -0.000 0.000 0.306 132 V C -0.908 175.224 176.094 0.063 0.000 1.187 132 V CA -0.643 61.696 62.300 0.064 0.000 0.999 132 V CB 2.366 34.184 31.823 -0.009 0.000 1.049 132 V HN 0.754 nan 8.190 nan 0.000 0.431 133 E N 1.086 121.385 120.200 0.166 0.000 2.431 133 E HA 0.158 4.508 4.350 -0.000 0.000 0.287 133 E C -0.534 175.972 176.600 -0.156 0.000 1.032 133 E CA -0.391 56.025 56.400 0.026 0.000 0.839 133 E CB 2.035 31.726 29.700 -0.015 0.000 1.218 133 E HN 0.918 nan 8.360 nan 0.000 0.424 134 D N 2.464 122.813 120.400 -0.085 0.000 2.708 134 D HA -0.241 4.399 4.640 -0.000 0.000 0.217 134 D C 1.026 177.038 176.300 -0.480 0.000 1.094 134 D CA 1.498 55.329 54.000 -0.281 0.000 0.941 134 D CB 0.141 40.817 40.800 -0.207 0.000 1.220 134 D HN 0.365 nan 8.370 nan 0.000 0.495 135 I N -0.982 119.419 120.570 -0.282 0.000 2.957 135 I HA 0.353 4.523 4.170 -0.000 0.000 0.310 135 I C -1.262 174.789 176.117 -0.109 0.000 1.063 135 I CA -1.009 60.171 61.300 -0.199 0.000 1.033 135 I CB 2.374 40.268 38.000 -0.176 0.000 1.230 135 I HN -0.011 nan 8.210 nan 0.000 0.447 136 I N 4.750 125.281 120.570 -0.064 0.000 2.595 136 I HA 0.189 4.359 4.170 -0.000 0.000 0.276 136 I C -0.242 175.891 176.117 0.028 0.000 1.109 136 I CA -0.281 61.025 61.300 0.010 0.000 1.084 136 I CB 0.607 38.628 38.000 0.034 0.000 1.206 136 I HN 0.612 nan 8.210 nan 0.000 0.486 137 D N 3.382 123.814 120.400 0.054 0.000 1.976 137 D HA -0.053 4.587 4.640 -0.000 0.000 0.285 137 D C 1.694 178.048 176.300 0.090 0.000 1.092 137 D CA 1.366 55.415 54.000 0.081 0.000 0.993 137 D CB 0.474 41.372 40.800 0.163 0.000 1.167 137 D HN 0.487 nan 8.370 nan 0.000 0.454 138 T N -2.166 112.445 114.554 0.097 0.000 3.309 138 T HA 0.092 4.442 4.350 -0.000 0.000 0.265 138 T C 1.437 176.185 174.700 0.079 0.000 1.194 138 T CA 1.021 63.161 62.100 0.066 0.000 1.037 138 T CB -1.337 67.547 68.868 0.027 0.000 0.917 138 T HN 0.649 nan 8.240 nan 0.000 0.558 139 G N 1.137 110.002 108.800 0.109 0.000 2.280 139 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.282 139 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.282 139 G C 0.681 175.600 174.900 0.033 0.000 1.000 139 G CA 1.113 46.283 45.100 0.118 0.000 0.751 139 G HN 0.674 nan 8.290 nan 0.000 0.515 140 K N -0.191 120.235 120.400 0.043 0.000 1.964 140 K HA -0.095 4.225 4.320 -0.000 0.000 0.218 140 K C 3.093 179.695 176.600 0.003 0.000 1.043 140 K CA 2.516 58.810 56.287 0.013 0.000 0.966 140 K CB -0.523 31.985 32.500 0.014 0.000 0.739 140 K HN 0.503 nan 8.250 nan 0.000 0.443 141 T N -0.420 114.162 114.554 0.047 0.000 2.720 141 T HA -0.250 4.100 4.350 -0.000 0.000 0.268 141 T C 1.881 176.573 174.700 -0.013 0.000 1.037 141 T CA 1.714 63.833 62.100 0.031 0.000 1.144 141 T CB -0.330 68.583 68.868 0.076 0.000 0.864 141 T HN 0.191 nan 8.240 nan 0.000 0.444 142 M N 1.654 121.246 119.600 -0.013 0.000 2.073 142 M HA -0.102 4.378 4.480 -0.000 0.000 0.258 142 M C 2.402 178.617 176.300 -0.141 0.000 1.070 142 M CA 1.697 56.967 55.300 -0.050 0.000 1.103 142 M CB -1.073 31.526 32.600 -0.003 0.000 1.321 142 M HN 0.388 nan 8.290 nan 0.000 0.405 143 Q N -0.950 118.727 119.800 -0.205 0.000 2.082 143 Q HA -0.240 4.100 4.340 -0.000 0.000 0.211 143 Q C 1.811 177.712 176.000 -0.164 0.000 1.002 143 Q CA 3.019 58.661 55.803 -0.268 0.000 0.868 143 Q CB -0.645 27.970 28.738 -0.206 0.000 0.931 143 Q HN 0.732 nan 8.270 nan 0.000 0.414 144 T N 1.229 115.721 114.554 -0.103 0.000 2.665 144 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 144 T C 1.756 176.406 174.700 -0.083 0.000 1.035 144 T CA 1.449 63.504 62.100 -0.076 0.000 1.151 144 T CB -0.592 68.248 68.868 -0.048 0.000 0.862 144 T HN 0.175 nan 8.240 nan 0.000 0.438 145 L N 0.803 121.978 121.223 -0.079 0.000 1.956 145 L HA -0.014 4.326 4.340 -0.000 0.000 0.216 145 L C 2.352 179.171 176.870 -0.086 0.000 1.073 145 L CA 1.664 56.459 54.840 -0.074 0.000 0.762 145 L CB -1.108 40.917 42.059 -0.057 0.000 0.889 145 L HN 0.193 nan 8.230 nan 0.000 0.433 146 L N -0.923 120.234 121.223 -0.109 0.000 2.079 146 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 146 L C 2.723 179.536 176.870 -0.095 0.000 1.081 146 L CA 2.018 56.796 54.840 -0.103 0.000 0.752 146 L CB -0.930 41.026 42.059 -0.172 0.000 0.896 146 L HN 0.555 nan 8.230 nan 0.000 0.433 147 S N -0.906 114.729 115.700 -0.109 0.000 2.343 147 S HA -0.182 4.288 4.470 -0.000 0.000 0.219 147 S C 2.020 176.573 174.600 -0.079 0.000 1.033 147 S CA 1.705 59.853 58.200 -0.087 0.000 1.014 147 S CB -0.382 62.767 63.200 -0.084 0.000 0.915 147 S HN 0.445 nan 8.310 nan 0.000 0.435 148 L N 1.303 122.473 121.223 -0.089 0.000 2.191 148 L HA 0.027 4.367 4.340 -0.000 0.000 0.212 148 L C 1.381 178.176 176.870 -0.125 0.000 1.103 148 L CA 0.558 55.331 54.840 -0.111 0.000 0.769 148 L CB -0.304 41.688 42.059 -0.113 0.000 0.908 148 L HN 0.181 nan 8.230 nan 0.000 0.438 149 V N 0.819 120.678 119.914 -0.092 0.000 3.226 149 V HA 0.050 4.170 4.120 -0.000 0.000 0.385 149 V C 0.180 176.246 176.094 -0.045 0.000 1.268 149 V CA 0.346 62.607 62.300 -0.066 0.000 1.443 149 V CB -1.265 30.534 31.823 -0.039 0.000 1.290 149 V HN 0.337 nan 8.190 nan 0.000 0.490 150 R N 0.870 121.338 120.500 -0.053 0.000 2.680 150 R HA 0.519 4.859 4.340 -0.000 0.000 0.278 150 R C 0.025 176.308 176.300 -0.027 0.000 1.582 150 R CA -0.149 55.934 56.100 -0.028 0.000 1.177 150 R CB 1.404 31.687 30.300 -0.029 0.000 1.232 150 R HN 0.303 nan 8.270 nan 0.000 0.528 151 Q N 0.410 120.209 119.800 -0.002 0.000 2.038 151 Q HA 0.139 4.479 4.340 -0.000 0.000 0.153 151 Q C 0.006 176.103 176.000 0.161 0.000 0.647 151 Q CA -0.110 55.712 55.803 0.031 0.000 0.898 151 Q CB 0.083 28.809 28.738 -0.020 0.000 1.111 151 Q HN 0.457 nan 8.270 nan 0.000 0.303 152 Y N 0.772 121.072 120.300 -0.000 0.000 2.928 152 Y HA 0.124 4.673 4.550 -0.000 0.000 0.246 152 Y C 0.243 176.144 175.900 0.002 0.000 0.770 152 Y CA 0.670 58.771 58.100 0.002 0.000 1.012 152 Y CB 0.128 38.590 38.460 0.003 0.000 1.093 152 Y HN 0.296 nan 8.280 nan 0.000 0.645 153 N N -0.161 118.657 118.700 0.197 0.000 6.361 153 N HA 0.115 4.855 4.740 -0.000 0.000 0.121 153 N C -3.272 172.276 175.510 0.064 0.000 0.988 153 N CA -0.603 52.503 53.050 0.094 0.000 1.162 153 N CB 1.238 39.759 38.487 0.058 0.000 1.433 153 N HN -0.048 nan 8.380 nan 0.000 1.190 154 P HA 0.424 nan 4.420 nan 0.000 0.294 154 P C -0.212 177.095 177.300 0.012 0.000 1.297 154 P CA -0.553 62.569 63.100 0.037 0.000 1.025 154 P CB 2.486 34.216 31.700 0.050 0.000 1.457 155 K N -0.012 120.383 120.400 -0.008 0.000 2.097 155 K HA 0.079 4.399 4.320 -0.000 0.000 0.205 155 K C 0.662 177.233 176.600 -0.048 0.000 1.050 155 K CA 1.558 57.817 56.287 -0.046 0.000 0.938 155 K CB -0.054 32.386 32.500 -0.100 0.000 0.718 155 K HN 0.423 nan 8.250 nan 0.000 0.442 156 M N -0.822 118.762 119.600 -0.027 0.000 2.682 156 M HA 0.262 4.742 4.480 -0.000 0.000 0.272 156 M C -1.629 174.684 176.300 0.022 0.000 1.232 156 M CA -0.997 54.298 55.300 -0.009 0.000 0.849 156 M CB 2.921 35.506 32.600 -0.025 0.000 1.695 156 M HN -0.337 nan 8.290 nan 0.000 0.481 157 V N 1.694 121.632 119.914 0.040 0.000 2.791 157 V HA 0.197 4.317 4.120 -0.000 0.000 0.258 157 V C -0.281 175.868 176.094 0.090 0.000 0.875 157 V CA -0.659 61.677 62.300 0.060 0.000 0.922 157 V CB 1.005 32.857 31.823 0.048 0.000 1.034 157 V HN 0.760 nan 8.190 nan 0.000 0.492 158 K N 1.446 121.925 120.400 0.131 0.000 3.045 158 K HA 0.522 4.842 4.320 -0.000 0.000 0.355 158 K C 0.225 176.950 176.600 0.209 0.000 1.033 158 K CA 0.412 56.820 56.287 0.202 0.000 1.253 158 K CB 0.279 33.031 32.500 0.418 0.000 1.198 158 K HN 0.378 nan 8.250 nan 0.000 0.487 159 V N -0.380 119.727 119.914 0.321 0.000 5.208 159 V HA 0.336 4.456 4.120 -0.000 0.000 0.255 159 V C -1.671 174.652 176.094 0.381 0.000 0.982 159 V CA -0.212 62.249 62.300 0.268 0.000 1.480 159 V CB 0.246 32.205 31.823 0.227 0.000 0.402 159 V HN 0.673 nan 8.190 nan 0.000 0.450 160 A N 3.475 126.520 122.820 0.375 0.000 2.340 160 A HA 0.950 5.270 4.320 -0.000 0.000 0.268 160 A C 0.248 177.967 177.584 0.225 0.000 1.100 160 A CA 0.557 52.801 52.037 0.344 0.000 0.803 160 A CB 1.541 20.514 19.000 -0.044 0.000 1.043 160 A HN 1.769 nan 8.150 nan 0.000 0.488 161 S N 0.437 116.243 115.700 0.176 0.000 2.558 161 S HA 0.394 4.864 4.470 -0.000 0.000 0.277 161 S C -0.005 174.448 174.600 -0.246 0.000 1.143 161 S CA -0.412 57.765 58.200 -0.038 0.000 0.865 161 S CB 0.964 64.128 63.200 -0.060 0.000 1.102 161 S HN 1.163 nan 8.310 nan 0.000 0.454 162 L N 3.938 124.681 121.223 -0.799 0.000 2.071 162 L HA 0.566 4.906 4.340 -0.000 0.000 0.201 162 L C -0.024 176.566 176.870 -0.467 0.000 1.076 162 L CA 1.585 55.952 54.840 -0.789 0.000 0.755 162 L CB -0.307 40.968 42.059 -1.308 0.000 0.915 162 L HN 0.714 nan 8.230 nan 0.000 0.445 163 L N 0.580 121.569 121.223 -0.391 0.000 2.272 163 L HA 0.421 4.761 4.340 -0.000 0.000 0.289 163 L C -0.712 176.073 176.870 -0.142 0.000 1.032 163 L CA -0.562 54.159 54.840 -0.199 0.000 0.810 163 L CB 1.625 43.587 42.059 -0.162 0.000 1.205 163 L HN -0.181 nan 8.230 nan 0.000 0.422 164 V N 3.421 123.283 119.914 -0.086 0.000 2.881 164 V HA 0.456 4.576 4.120 -0.000 0.000 0.316 164 V C -0.294 175.777 176.094 -0.038 0.000 1.070 164 V CA -0.759 61.505 62.300 -0.060 0.000 0.976 164 V CB 2.471 34.258 31.823 -0.061 0.000 1.038 164 V HN 0.635 nan 8.190 nan 0.000 0.446 165 K N 1.776 122.163 120.400 -0.022 0.000 2.397 165 K HA 0.462 4.782 4.320 -0.000 0.000 0.253 165 K C 0.120 176.720 176.600 0.001 0.000 0.932 165 K CA -0.650 55.630 56.287 -0.011 0.000 0.795 165 K CB 1.275 33.773 32.500 -0.003 0.000 1.159 165 K HN 0.530 nan 8.250 nan 0.000 0.424 166 R N 2.761 123.262 120.500 0.003 0.000 3.298 166 R HA 0.028 4.368 4.340 -0.000 0.000 0.249 166 R C -0.251 176.057 176.300 0.013 0.000 1.563 166 R CA 0.089 56.193 56.100 0.006 0.000 1.378 166 R CB -0.221 30.084 30.300 0.008 0.000 1.250 166 R HN 0.570 nan 8.270 nan 0.000 0.580 167 T N 0.815 115.379 114.554 0.018 0.000 2.888 167 T HA 0.108 4.457 4.350 -0.000 0.000 0.301 167 T C -1.228 173.484 174.700 0.019 0.000 1.001 167 T CA -1.631 60.484 62.100 0.024 0.000 1.147 167 T CB 1.215 70.105 68.868 0.036 0.000 0.931 167 T HN 0.221 nan 8.240 nan 0.000 0.541 168 P HA -0.066 nan 4.420 nan 0.000 0.222 168 P C 1.046 178.351 177.300 0.009 0.000 1.147 168 P CA 0.831 63.937 63.100 0.010 0.000 0.790 168 P CB 0.160 31.864 31.700 0.007 0.000 0.780 169 R N 0.219 120.725 120.500 0.009 0.000 2.193 169 R HA 0.004 4.344 4.340 -0.000 0.000 0.229 169 R C 1.553 177.862 176.300 0.014 0.000 1.110 169 R CA 0.376 56.478 56.100 0.004 0.000 0.988 169 R CB -0.845 29.453 30.300 -0.003 0.000 0.871 169 R HN 0.138 nan 8.270 nan 0.000 0.458 170 S N 0.545 116.260 115.700 0.025 0.000 2.563 170 S HA -0.023 4.447 4.470 -0.000 0.000 0.294 170 S C 1.242 175.865 174.600 0.037 0.000 1.279 170 S CA -0.476 57.748 58.200 0.041 0.000 1.069 170 S CB 0.824 64.049 63.200 0.040 0.000 0.828 170 S HN 0.071 nan 8.310 nan 0.000 0.497 171 V N 4.268 124.212 119.914 0.050 0.000 3.573 171 V HA 0.257 4.377 4.120 -0.000 0.000 0.270 171 V C 1.709 177.835 176.094 0.053 0.000 1.221 171 V CA 0.523 62.847 62.300 0.040 0.000 1.163 171 V CB -1.319 30.524 31.823 0.033 0.000 0.847 171 V HN 1.290 nan 8.190 nan 0.000 0.468 172 G N 0.005 108.845 108.800 0.067 0.000 2.215 172 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.198 172 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.198 172 G C -0.238 174.716 174.900 0.089 0.000 1.047 172 G CA -0.100 45.032 45.100 0.054 0.000 0.747 172 G HN 0.563 nan 8.290 nan 0.000 0.495 173 Y N 2.297 122.590 120.300 -0.012 0.000 2.535 173 Y HA 0.556 5.106 4.550 0.000 0.000 0.349 173 Y C 0.362 176.251 175.900 -0.019 0.000 0.992 173 Y CA -1.459 56.633 58.100 -0.015 0.000 1.248 173 Y CB 0.462 38.915 38.460 -0.011 0.000 1.124 173 Y HN 0.092 nan 8.280 nan 0.000 0.520 174 K N 8.514 128.637 120.400 -0.462 0.000 2.312 174 K HA 0.239 4.559 4.320 -0.000 0.000 0.287 174 K C -2.176 173.952 176.600 -0.787 0.000 1.062 174 K CA -1.438 54.553 56.287 -0.492 0.000 0.934 174 K CB 1.080 33.431 32.500 -0.247 0.000 1.027 174 K HN 0.498 nan 8.250 nan 0.000 0.478 175 P HA 0.046 nan 4.420 nan 0.000 0.298 175 P C -0.039 177.071 177.300 -0.316 0.000 1.404 175 P CA 0.324 63.127 63.100 -0.494 0.000 0.795 175 P CB 0.476 32.028 31.700 -0.246 0.000 1.842 176 D N -3.548 116.682 120.400 -0.284 0.000 2.601 176 D HA 0.157 4.797 4.640 -0.000 0.000 0.350 176 D C -0.850 174.835 176.300 -1.025 0.000 1.386 176 D CA 0.257 53.918 54.000 -0.565 0.000 0.929 176 D CB 0.558 41.020 40.800 -0.563 0.000 1.456 176 D HN 0.116 nan 8.370 nan 0.000 0.430 177 F N 1.391 121.308 119.950 -0.056 0.000 3.240 177 F HA 0.243 4.769 4.527 -0.000 0.000 0.370 177 F C -0.745 175.015 175.800 -0.068 0.000 1.271 177 F CA -0.771 57.204 58.000 -0.041 0.000 1.224 177 F CB 1.498 40.495 39.000 -0.005 0.000 1.624 177 F HN -0.364 nan 8.300 nan 0.000 0.658 178 V N 2.556 122.492 119.914 0.037 0.000 2.409 178 V HA 0.517 4.637 4.120 -0.000 0.000 0.290 178 V C 0.751 176.797 176.094 -0.080 0.000 1.017 178 V CA -0.357 61.917 62.300 -0.043 0.000 0.841 178 V CB 1.252 33.035 31.823 -0.066 0.000 1.003 178 V HN 0.871 nan 8.190 nan 0.000 0.426 179 G N 4.254 112.929 108.800 -0.208 0.000 2.637 179 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.215 179 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.215 179 G C 0.266 174.986 174.900 -0.301 0.000 1.289 179 G CA 0.684 45.518 45.100 -0.443 0.000 0.816 179 G HN 0.539 nan 8.290 nan 0.000 0.580 180 F N 1.252 121.189 119.950 -0.021 0.000 2.359 180 F HA 0.365 4.892 4.527 -0.000 0.000 0.369 180 F C 0.228 176.015 175.800 -0.022 0.000 1.084 180 F CA -0.910 57.085 58.000 -0.009 0.000 1.096 180 F CB 1.389 40.393 39.000 0.006 0.000 1.335 180 F HN 0.141 nan 8.300 nan 0.000 0.457 181 E N 5.573 125.859 120.200 0.143 0.000 2.414 181 E HA 0.282 4.631 4.350 -0.000 0.000 0.263 181 E C -0.546 176.104 176.600 0.083 0.000 1.000 181 E CA -0.077 56.364 56.400 0.068 0.000 0.914 181 E CB 0.869 30.592 29.700 0.039 0.000 0.948 181 E HN 0.743 nan 8.360 nan 0.000 0.444 182 I N 0.486 121.083 120.570 0.045 0.000 3.264 182 I HA 0.657 4.827 4.170 -0.000 0.000 0.315 182 I C -2.829 173.297 176.117 0.016 0.000 1.154 182 I CA -3.149 58.175 61.300 0.040 0.000 0.962 182 I CB 2.212 40.211 38.000 -0.002 0.000 1.265 182 I HN 0.300 nan 8.210 nan 0.000 0.463 183 P HA 0.220 nan 4.420 nan 0.000 0.280 183 P C -1.442 175.855 177.300 -0.005 0.000 1.272 183 P CA -0.144 62.967 63.100 0.019 0.000 0.819 183 P CB 0.458 32.190 31.700 0.053 0.000 1.122 184 D N 0.819 121.227 120.400 0.014 0.000 2.429 184 D HA 0.063 4.702 4.640 -0.000 0.000 0.253 184 D C -0.279 176.041 176.300 0.034 0.000 1.294 184 D CA 0.769 54.785 54.000 0.026 0.000 1.063 184 D CB -0.534 40.285 40.800 0.033 0.000 1.096 184 D HN 0.102 nan 8.370 nan 0.000 0.516 185 K N 1.696 122.107 120.400 0.018 0.000 2.367 185 K HA 0.445 4.765 4.320 -0.000 0.000 0.272 185 K C -1.321 175.340 176.600 0.102 0.000 1.046 185 K CA -0.990 55.318 56.287 0.034 0.000 0.895 185 K CB 1.123 33.585 32.500 -0.064 0.000 1.512 185 K HN 0.059 nan 8.250 nan 0.000 0.433 186 F N 1.992 121.848 119.950 -0.158 0.000 2.427 186 F HA 0.334 4.861 4.527 -0.000 0.000 0.348 186 F C -0.248 175.409 175.800 -0.237 0.000 1.125 186 F CA -0.676 57.218 58.000 -0.177 0.000 0.989 186 F CB 1.376 40.271 39.000 -0.175 0.000 1.165 186 F HN 0.208 nan 8.300 nan 0.000 0.442 187 V N 4.027 123.706 119.914 -0.392 0.000 3.177 187 V HA 0.985 5.105 4.120 -0.000 0.000 0.319 187 V C -0.708 175.191 176.094 -0.326 0.000 1.125 187 V CA -0.480 61.623 62.300 -0.327 0.000 1.029 187 V CB 1.490 33.118 31.823 -0.325 0.000 1.119 187 V HN 0.766 nan 8.190 nan 0.000 0.452 188 V N -2.802 116.991 119.914 -0.202 0.000 3.098 188 V HA 1.031 5.151 4.120 -0.000 0.000 0.310 188 V C 0.323 176.441 176.094 0.041 0.000 1.515 188 V CA -0.398 61.821 62.300 -0.136 0.000 1.020 188 V CB 0.609 32.231 31.823 -0.334 0.000 1.053 188 V HN 2.874 nan 8.190 nan 0.000 0.476 189 G N -0.580 108.316 108.800 0.159 0.000 2.915 189 G HA2 0.183 4.143 3.960 -0.000 0.000 0.686 189 G HA3 0.183 4.143 3.960 -0.000 0.000 0.686 189 G C -0.515 174.514 174.900 0.215 0.000 1.414 189 G CA 0.852 46.063 45.100 0.185 0.000 1.053 189 G HN 2.716 nan 8.290 nan 0.000 0.598 190 Y N -0.281 120.032 120.300 0.022 0.000 2.852 190 Y HA 0.056 4.606 4.550 0.000 0.000 0.103 190 Y C 1.237 177.111 175.900 -0.044 0.000 1.903 190 Y CA 1.721 59.824 58.100 0.004 0.000 1.090 190 Y CB -1.130 37.369 38.460 0.064 0.000 1.730 190 Y HN 2.645 nan 8.280 nan 0.000 0.315 191 A N 4.130 126.719 122.820 -0.385 0.000 2.550 191 A HA -0.109 4.211 4.320 -0.000 0.000 0.298 191 A C -0.390 177.065 177.584 -0.215 0.000 1.485 191 A CA 1.439 53.236 52.037 -0.401 0.000 0.780 191 A CB -1.271 17.380 19.000 -0.581 0.000 1.045 191 A HN 1.030 nan 8.150 nan 0.000 0.423 192 L N 1.398 122.563 121.223 -0.096 0.000 2.563 192 L HA 0.321 4.661 4.340 -0.000 0.000 0.259 192 L C -0.146 176.743 176.870 0.030 0.000 1.034 192 L CA -0.228 54.572 54.840 -0.066 0.000 0.899 192 L CB 1.217 43.222 42.059 -0.090 0.000 1.159 192 L HN 0.728 nan 8.230 nan 0.000 0.456 193 D N 1.728 122.171 120.400 0.071 0.000 2.277 193 D HA 0.218 4.857 4.640 -0.000 0.000 0.250 193 D C -1.270 175.187 176.300 0.262 0.000 1.032 193 D CA -0.258 53.856 54.000 0.191 0.000 0.947 193 D CB 2.710 43.604 40.800 0.158 0.000 1.159 193 D HN 0.276 nan 8.370 nan 0.000 0.460 194 Y N 2.429 122.863 120.300 0.224 0.000 2.594 194 Y HA 0.147 4.697 4.550 -0.000 0.000 0.338 194 Y C -0.129 175.951 175.900 0.301 0.000 1.019 194 Y CA -1.037 57.212 58.100 0.247 0.000 1.306 194 Y CB -0.253 38.358 38.460 0.251 0.000 1.094 194 Y HN 0.607 nan 8.280 nan 0.000 0.534 195 N N 3.667 122.382 118.700 0.025 0.000 2.650 195 N HA -0.294 4.446 4.740 -0.000 0.000 0.272 195 N C -0.137 175.363 175.510 -0.018 0.000 1.058 195 N CA 1.571 54.602 53.050 -0.032 0.000 0.765 195 N CB -1.171 37.236 38.487 -0.134 0.000 0.902 195 N HN 0.915 nan 8.380 nan 0.000 0.551 196 E N -2.248 117.913 120.200 -0.065 0.000 3.628 196 E HA -0.193 4.157 4.350 -0.000 0.000 0.309 196 E C -1.278 175.015 176.600 -0.511 0.000 0.839 196 E CA 1.616 57.857 56.400 -0.264 0.000 1.123 196 E CB -1.611 27.864 29.700 -0.374 0.000 1.568 196 E HN 0.834 nan 8.360 nan 0.000 0.440 197 Y N -1.246 119.083 120.300 0.048 0.000 2.545 197 Y HA 0.521 5.071 4.550 -0.000 0.000 0.348 197 Y C 0.382 176.489 175.900 0.345 0.000 1.002 197 Y CA -0.867 57.237 58.100 0.008 0.000 1.039 197 Y CB 1.153 39.403 38.460 -0.350 0.000 1.271 197 Y HN -0.037 nan 8.280 nan 0.000 0.467 198 F N -0.339 119.852 119.950 0.402 0.000 2.937 198 F HA -0.239 4.288 4.527 -0.000 0.000 0.290 198 F C 0.885 176.700 175.800 0.024 0.000 0.802 198 F CA 0.046 58.119 58.000 0.123 0.000 1.336 198 F CB -1.213 37.894 39.000 0.179 0.000 1.438 198 F HN 0.551 nan 8.300 nan 0.000 0.469 199 R N 0.099 120.668 120.500 0.115 0.000 2.290 199 R HA 0.093 4.433 4.340 -0.000 0.000 0.197 199 R C 0.668 177.007 176.300 0.065 0.000 0.913 199 R CA 1.008 57.179 56.100 0.119 0.000 1.040 199 R CB 0.075 30.460 30.300 0.140 0.000 0.992 199 R HN 0.336 nan 8.270 nan 0.000 0.500 200 D N 0.743 121.120 120.400 -0.039 0.000 2.462 200 D HA 0.041 4.681 4.640 -0.000 0.000 0.221 200 D C 0.082 176.270 176.300 -0.187 0.000 1.173 200 D CA -0.218 53.742 54.000 -0.066 0.000 0.831 200 D CB 0.215 41.013 40.800 -0.003 0.000 1.001 200 D HN 0.086 nan 8.370 nan 0.000 0.499 201 L N 1.122 122.213 121.223 -0.219 0.000 2.283 201 L HA 0.353 4.693 4.340 -0.000 0.000 0.281 201 L C 0.407 177.231 176.870 -0.077 0.000 1.033 201 L CA -0.382 54.329 54.840 -0.215 0.000 0.848 201 L CB 0.746 42.681 42.059 -0.206 0.000 1.226 201 L HN -0.302 nan 8.230 nan 0.000 0.429 202 N N 1.971 120.549 118.700 -0.202 0.000 2.494 202 N HA -0.039 4.700 4.740 -0.000 0.000 0.182 202 N C -0.365 175.102 175.510 -0.072 0.000 1.076 202 N CA 0.616 53.588 53.050 -0.130 0.000 0.908 202 N CB -0.167 38.107 38.487 -0.354 0.000 0.967 202 N HN 0.711 nan 8.380 nan 0.000 0.449 203 H N 0.154 119.239 119.070 0.024 0.000 2.741 203 H HA 0.248 4.804 4.556 -0.000 0.000 0.282 203 H C -0.077 175.287 175.328 0.060 0.000 1.122 203 H CA -0.728 55.312 56.048 -0.012 0.000 1.293 203 H CB 0.921 30.629 29.762 -0.089 0.000 1.415 203 H HN -0.223 nan 8.280 nan 0.000 0.472 204 V N 4.630 124.661 119.914 0.195 0.000 2.427 204 V HA -0.128 3.992 4.120 -0.000 0.000 0.240 204 V C 0.494 176.680 176.094 0.152 0.000 1.128 204 V CA 0.133 62.522 62.300 0.148 0.000 1.262 204 V CB -1.876 30.032 31.823 0.142 0.000 1.277 204 V HN 0.835 nan 8.190 nan 0.000 0.482 205 C N 3.625 123.016 119.300 0.153 0.000 2.345 205 C HA 0.612 5.072 4.460 -0.000 0.000 0.370 205 C C 0.592 175.623 174.990 0.067 0.000 1.209 205 C CA -0.912 58.227 59.018 0.201 0.000 2.133 205 C CB 1.546 29.429 27.740 0.238 0.000 2.293 205 C HN 0.490 nan 8.230 nan 0.000 0.544 206 V N 3.388 123.377 119.914 0.127 0.000 2.432 206 V HA 0.198 4.318 4.120 -0.000 0.000 0.271 206 V C 0.460 176.565 176.094 0.019 0.000 1.046 206 V CA 0.080 62.388 62.300 0.014 0.000 0.945 206 V CB 0.212 32.091 31.823 0.093 0.000 0.992 206 V HN 0.667 nan 8.190 nan 0.000 0.471 207 I N 2.502 123.022 120.570 -0.084 0.000 2.836 207 I HA 0.326 4.496 4.170 -0.000 0.000 0.285 207 I C 0.646 176.750 176.117 -0.021 0.000 1.174 207 I CA 0.403 61.637 61.300 -0.109 0.000 1.405 207 I CB 0.486 38.304 38.000 -0.303 0.000 1.385 207 I HN 0.523 nan 8.210 nan 0.000 0.594 208 S N 2.346 118.059 115.700 0.021 0.000 2.586 208 S HA 0.144 4.614 4.470 -0.000 0.000 0.274 208 S C 0.981 175.580 174.600 -0.002 0.000 1.281 208 S CA -0.534 57.683 58.200 0.029 0.000 1.035 208 S CB 0.906 64.141 63.200 0.057 0.000 0.962 208 S HN 0.757 nan 8.310 nan 0.000 0.512 209 E N 1.529 121.726 120.200 -0.006 0.000 2.339 209 E HA -0.172 4.178 4.350 -0.000 0.000 0.201 209 E C 1.656 178.247 176.600 -0.015 0.000 1.015 209 E CA 1.535 57.922 56.400 -0.021 0.000 0.841 209 E CB -0.061 29.630 29.700 -0.014 0.000 0.754 209 E HN 0.751 nan 8.360 nan 0.000 0.508 210 T N -1.290 113.263 114.554 -0.002 0.000 2.983 210 T HA 0.049 4.399 4.350 -0.000 0.000 0.250 210 T C 1.951 176.645 174.700 -0.010 0.000 1.037 210 T CA 0.942 63.039 62.100 -0.005 0.000 1.142 210 T CB -0.071 68.798 68.868 0.003 0.000 0.876 210 T HN 0.175 nan 8.240 nan 0.000 0.455 211 G N 1.814 110.624 108.800 0.018 0.000 2.480 211 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 211 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 211 G C 1.676 176.603 174.900 0.047 0.000 1.200 211 G CA 1.061 46.191 45.100 0.050 0.000 0.782 211 G HN 0.590 nan 8.290 nan 0.000 0.554 212 K N 0.807 121.225 120.400 0.030 0.000 2.077 212 K HA -0.193 4.127 4.320 -0.000 0.000 0.213 212 K C 2.718 179.418 176.600 0.168 0.000 1.051 212 K CA 1.355 57.698 56.287 0.093 0.000 0.929 212 K CB -0.396 32.075 32.500 -0.048 0.000 0.715 212 K HN 0.293 nan 8.250 nan 0.000 0.451 213 A N 1.387 124.228 122.820 0.035 0.000 2.225 213 A HA -0.183 4.136 4.320 -0.000 0.000 0.215 213 A C 1.971 179.503 177.584 -0.086 0.000 1.164 213 A CA 1.408 53.442 52.037 -0.006 0.000 0.710 213 A CB -0.348 18.638 19.000 -0.023 0.000 0.780 213 A HN 0.299 nan 8.150 nan 0.000 0.473 214 K N -1.437 118.831 120.400 -0.220 0.000 2.202 214 K HA 0.005 4.324 4.320 -0.000 0.000 0.201 214 K C -0.650 175.619 176.600 -0.552 0.000 1.051 214 K CA 0.471 56.460 56.287 -0.497 0.000 0.977 214 K CB 0.099 32.073 32.500 -0.877 0.000 0.792 214 K HN 0.441 nan 8.250 nan 0.000 0.469 215 Y N 1.645 121.996 120.300 0.084 0.000 2.944 215 Y HA 0.364 4.914 4.550 -0.000 0.000 0.335 215 Y C -0.489 175.439 175.900 0.047 0.000 1.075 215 Y CA -1.109 57.019 58.100 0.047 0.000 1.240 215 Y CB 0.821 39.324 38.460 0.073 0.000 1.167 215 Y HN -0.234 nan 8.280 nan 0.000 0.555 216 K N 2.583 123.044 120.400 0.101 0.000 2.376 216 K HA 0.909 5.229 4.320 -0.000 0.000 0.257 216 K C -1.248 175.374 176.600 0.037 0.000 0.939 216 K CA -0.257 56.072 56.287 0.070 0.000 0.809 216 K CB 1.595 34.138 32.500 0.072 0.000 1.121 216 K HN 0.635 nan 8.250 nan 0.000 0.425 217 A N 0.000 122.828 122.820 0.013 0.000 2.254 217 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 217 A CA 0.000 52.048 52.037 0.018 0.000 0.836 217 A CB 0.000 19.007 19.000 0.011 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486