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 3k5r_1_A DATA FIRST_RESID 0 DATA SEQUENCE SGIVVSPILI PENQRQPFPR DVGKVVDSDR PEGSKFRLTG KGVDQDPKGT DATA SEQUENCE FRINENTGSV SVTRTLDRET IATYQLYVET TDASGKTLEG PVPLEVIVID DATA SEQUENCE QNDNRPIFRE GPYIGHVMEG SPTGTTVMRM TAFDADDPAT DNALLRYNIR DATA SEQUENCE QQTPDKPSPN MFYIDPEKGD IVTVVSPALL DRETLENPKY ELIIEAQDMA DATA SEQUENCE GLDVGLTGTA TATIVIDD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.626 174.600 0.044 0.000 1.055 0 S CA 0.000 58.227 58.200 0.046 0.000 1.107 0 S CB 0.000 63.233 63.200 0.054 0.000 0.593 1 G N 1.783 110.607 108.800 0.039 0.000 2.447 1 G HA2 0.451 4.411 3.960 0.000 0.000 0.269 1 G HA3 0.451 4.411 3.960 0.000 0.000 0.269 1 G C 0.186 175.126 174.900 0.066 0.000 1.455 1 G CA -0.669 44.458 45.100 0.045 0.000 1.061 1 G HN 0.665 nan 8.290 nan 0.000 0.545 2 I N -0.301 120.316 120.570 0.079 0.000 2.588 2 I HA 0.213 4.383 4.170 0.000 0.000 0.283 2 I C -0.214 175.940 176.117 0.061 0.000 1.119 2 I CA 0.020 61.385 61.300 0.109 0.000 1.419 2 I CB 1.318 39.398 38.000 0.133 0.000 1.394 2 I HN -0.094 nan 8.210 nan 0.000 0.562 3 V N 6.999 126.939 119.914 0.044 0.000 2.540 3 V HA 0.532 4.653 4.120 0.000 0.000 0.302 3 V C -0.099 175.977 176.094 -0.030 0.000 1.035 3 V CA -0.659 61.645 62.300 0.006 0.000 0.873 3 V CB 1.807 33.632 31.823 0.003 0.000 0.992 3 V HN 0.559 nan 8.190 nan 0.000 0.428 4 V N 1.610 121.501 119.914 -0.038 0.000 3.074 4 V HA 0.949 5.070 4.120 0.000 0.000 0.314 4 V C -0.329 175.726 176.094 -0.064 0.000 1.117 4 V CA -0.399 61.861 62.300 -0.067 0.000 1.014 4 V CB 2.364 34.147 31.823 -0.068 0.000 1.057 4 V HN 0.748 nan 8.190 nan 0.000 0.438 5 S N 1.728 117.380 115.700 -0.079 0.000 2.570 5 S HA 0.772 5.242 4.470 0.000 0.000 0.286 5 S C -2.886 171.676 174.600 -0.064 0.000 1.099 5 S CA -0.946 57.219 58.200 -0.059 0.000 0.913 5 S CB 1.946 65.110 63.200 -0.060 0.000 1.085 5 S HN 0.884 nan 8.310 nan 0.000 0.480 6 P HA 0.259 nan 4.420 nan 0.000 0.266 6 P C -1.038 176.235 177.300 -0.045 0.000 1.195 6 P CA 0.020 63.091 63.100 -0.048 0.000 0.768 6 P CB 0.232 31.920 31.700 -0.020 0.000 0.838 7 I N 3.221 123.748 120.570 -0.071 0.000 2.355 7 I HA 0.190 4.360 4.170 0.000 0.000 0.288 7 I C -0.512 175.586 176.117 -0.032 0.000 0.999 7 I CA -0.805 60.453 61.300 -0.069 0.000 1.163 7 I CB 0.942 38.859 38.000 -0.139 0.000 1.316 7 I HN 0.041 nan 8.210 nan 0.000 0.454 8 L N 8.160 129.391 121.223 0.014 0.000 2.272 8 L HA 0.510 4.850 4.340 0.000 0.000 0.289 8 L C -0.179 176.728 176.870 0.062 0.000 1.032 8 L CA -0.183 54.684 54.840 0.044 0.000 0.810 8 L CB 1.101 43.196 42.059 0.060 0.000 1.205 8 L HN 0.385 nan 8.230 nan 0.000 0.422 9 I N 5.329 125.948 120.570 0.082 0.000 2.389 9 I HA 0.361 4.531 4.170 0.000 0.000 0.288 9 I C -2.204 173.981 176.117 0.112 0.000 0.999 9 I CA -2.041 59.323 61.300 0.107 0.000 1.129 9 I CB 1.984 40.069 38.000 0.142 0.000 1.288 9 I HN 0.362 nan 8.210 nan 0.000 0.444 10 P HA 0.017 nan 4.420 nan 0.000 0.268 10 P C -0.508 176.853 177.300 0.102 0.000 1.204 10 P CA -0.180 62.977 63.100 0.094 0.000 0.768 10 P CB 0.377 32.126 31.700 0.081 0.000 0.842 11 E N 2.618 122.872 120.200 0.091 0.000 2.409 11 E HA 0.020 4.370 4.350 0.000 0.000 0.257 11 E C -0.325 176.324 176.600 0.082 0.000 1.150 11 E CA -0.546 55.907 56.400 0.088 0.000 0.942 11 E CB -0.305 29.439 29.700 0.074 0.000 0.979 11 E HN 0.416 nan 8.360 nan 0.000 0.447 12 N N 0.523 119.273 118.700 0.082 0.000 2.747 12 N HA -0.216 4.525 4.740 0.000 0.000 0.249 12 N C -0.813 174.766 175.510 0.115 0.000 1.107 12 N CA 0.296 53.396 53.050 0.084 0.000 0.707 12 N CB -0.959 37.563 38.487 0.057 0.000 1.054 12 N HN 0.591 nan 8.380 nan 0.000 0.555 13 Q N 0.656 120.559 119.800 0.172 0.000 2.361 13 Q HA 0.135 4.476 4.340 0.000 0.000 0.276 13 Q C 0.541 176.692 176.000 0.252 0.000 1.022 13 Q CA 0.502 56.429 55.803 0.208 0.000 0.898 13 Q CB 0.743 29.667 28.738 0.309 0.000 1.246 13 Q HN 0.237 nan 8.270 nan 0.000 0.410 14 R N 1.229 121.769 120.500 0.066 0.000 2.546 14 R HA 0.120 4.460 4.340 0.000 0.000 0.266 14 R C -0.231 175.939 176.300 -0.217 0.000 1.086 14 R CA -0.645 55.463 56.100 0.013 0.000 1.160 14 R CB 0.537 30.815 30.300 -0.037 0.000 1.138 14 R HN 0.485 nan 8.270 nan 0.000 0.567 15 Q N 1.591 121.327 119.800 -0.105 0.000 2.428 15 Q HA 0.073 4.413 4.340 0.000 0.000 0.276 15 Q C -2.060 173.757 176.000 -0.305 0.000 1.059 15 Q CA -0.331 55.336 55.803 -0.226 0.000 0.923 15 Q CB 0.381 29.111 28.738 -0.013 0.000 1.283 15 Q HN 0.294 nan 8.270 nan 0.000 0.447 16 P HA 0.381 nan 4.420 nan 0.000 0.283 16 P C -1.302 175.608 177.300 -0.651 0.000 1.278 16 P CA -0.327 62.578 63.100 -0.324 0.000 0.834 16 P CB 0.764 32.383 31.700 -0.136 0.000 1.150 17 F N -0.445 119.497 119.950 -0.013 0.000 2.598 17 F HA 0.488 5.015 4.527 0.000 0.000 0.327 17 F C -1.497 174.294 175.800 -0.015 0.000 1.057 17 F CA -1.695 56.295 58.000 -0.016 0.000 0.957 17 F CB 0.635 39.619 39.000 -0.027 0.000 1.278 17 F HN 0.220 nan 8.300 nan 0.000 0.484 18 P HA 0.353 nan 4.420 nan 0.000 0.274 18 P C -1.479 175.909 177.300 0.147 0.000 1.246 18 P CA -0.603 62.633 63.100 0.226 0.000 0.795 18 P CB 0.831 32.602 31.700 0.118 0.000 1.006 19 R N -0.037 120.583 120.500 0.199 0.000 2.750 19 R HA 0.466 4.806 4.340 0.000 0.000 0.281 19 R C -1.081 175.275 176.300 0.092 0.000 0.972 19 R CA -0.909 55.244 56.100 0.089 0.000 0.912 19 R CB 0.801 31.120 30.300 0.032 0.000 1.187 19 R HN 0.246 nan 8.270 nan 0.000 0.464 20 D N 1.883 122.312 120.400 0.049 0.000 2.424 20 D HA 0.083 4.724 4.640 0.000 0.000 0.244 20 D C 1.156 177.480 176.300 0.041 0.000 1.134 20 D CA -0.015 54.006 54.000 0.036 0.000 0.881 20 D CB 1.727 42.535 40.800 0.012 0.000 1.191 20 D HN 0.497 nan 8.370 nan 0.000 0.445 21 V N -0.248 119.686 119.914 0.034 0.000 3.497 21 V HA 0.590 4.710 4.120 0.000 0.000 0.272 21 V C 0.725 176.811 176.094 -0.013 0.000 1.474 21 V CA 0.573 62.890 62.300 0.030 0.000 1.025 21 V CB 0.377 32.234 31.823 0.057 0.000 0.820 21 V HN 0.597 nan 8.190 nan 0.000 0.437 22 G N 0.666 109.441 108.800 -0.042 0.000 2.427 22 G HA2 0.585 4.545 3.960 0.000 0.000 0.306 22 G HA3 0.585 4.545 3.960 0.000 0.000 0.306 22 G C -1.751 173.085 174.900 -0.107 0.000 1.280 22 G CA -0.250 44.802 45.100 -0.079 0.000 0.837 22 G HN 0.675 nan 8.290 nan 0.000 0.482 23 K N -1.429 118.885 120.400 -0.145 0.000 2.562 23 K HA 0.717 5.037 4.320 0.000 0.000 0.267 23 K C -1.794 174.671 176.600 -0.225 0.000 0.938 23 K CA -0.892 55.284 56.287 -0.184 0.000 0.840 23 K CB 2.212 34.617 32.500 -0.158 0.000 1.390 23 K HN 0.508 nan 8.250 nan 0.000 0.428 24 V N 2.108 121.822 119.914 -0.333 0.000 2.483 24 V HA 0.430 4.550 4.120 0.000 0.000 0.295 24 V C -0.516 175.382 176.094 -0.327 0.000 1.035 24 V CA -0.816 61.271 62.300 -0.355 0.000 0.896 24 V CB 1.709 33.210 31.823 -0.538 0.000 0.986 24 V HN 0.605 nan 8.190 nan 0.000 0.447 25 V N 3.020 122.857 119.914 -0.129 0.000 2.547 25 V HA 0.594 4.715 4.120 0.000 0.000 0.299 25 V C -0.622 175.567 176.094 0.157 0.000 1.040 25 V CA -0.328 61.977 62.300 0.007 0.000 0.913 25 V CB 1.921 33.741 31.823 -0.004 0.000 0.992 25 V HN 0.963 nan 8.190 nan 0.000 0.449 26 D N 1.605 122.171 120.400 0.277 0.000 2.445 26 D HA 0.148 4.789 4.640 0.000 0.000 0.236 26 D C 0.882 177.263 176.300 0.135 0.000 1.315 26 D CA 0.236 54.364 54.000 0.213 0.000 0.924 26 D CB 1.490 42.449 40.800 0.264 0.000 1.447 26 D HN 0.501 nan 8.370 nan 0.000 0.532 27 S N 1.800 117.553 115.700 0.088 0.000 2.406 27 S HA -0.149 4.322 4.470 0.000 0.000 0.228 27 S C 1.056 175.672 174.600 0.027 0.000 1.020 27 S CA 1.005 59.239 58.200 0.056 0.000 0.965 27 S CB 0.013 63.237 63.200 0.040 0.000 0.798 27 S HN 0.440 nan 8.310 nan 0.000 0.488 28 D N 0.545 120.957 120.400 0.021 0.000 2.427 28 D HA 0.089 4.729 4.640 0.000 0.000 0.224 28 D C 0.353 176.643 176.300 -0.016 0.000 1.157 28 D CA -0.533 53.468 54.000 0.002 0.000 0.828 28 D CB -0.712 40.092 40.800 0.006 0.000 0.974 28 D HN 0.266 nan 8.370 nan 0.000 0.498 29 R N 1.890 122.371 120.500 -0.031 0.000 2.481 29 R HA 0.029 4.369 4.340 0.000 0.000 0.291 29 R C -1.825 174.432 176.300 -0.073 0.000 0.934 29 R CA -0.579 55.471 56.100 -0.084 0.000 1.116 29 R CB 0.299 30.509 30.300 -0.150 0.000 0.895 29 R HN 0.179 nan 8.270 nan 0.000 0.410 30 P HA 0.015 nan 4.420 nan 0.000 0.274 30 P C -1.112 176.151 177.300 -0.062 0.000 1.237 30 P CA -0.377 62.689 63.100 -0.055 0.000 0.793 30 P CB 0.582 32.254 31.700 -0.047 0.000 0.977 31 E N 0.054 120.227 120.200 -0.045 0.000 2.413 31 E HA 0.310 4.660 4.350 0.000 0.000 0.263 31 E C 1.061 177.635 176.600 -0.045 0.000 1.015 31 E CA 0.293 56.668 56.400 -0.042 0.000 0.916 31 E CB -0.403 29.280 29.700 -0.028 0.000 0.947 31 E HN 0.800 nan 8.360 nan 0.000 0.440 32 G N 2.402 111.174 108.800 -0.046 0.000 2.358 32 G HA2 -0.340 3.620 3.960 0.000 0.000 0.224 32 G HA3 -0.340 3.620 3.960 0.000 0.000 0.224 32 G C 0.560 175.421 174.900 -0.064 0.000 1.073 32 G CA 0.049 45.122 45.100 -0.045 0.000 0.635 32 G HN 0.878 nan 8.290 nan 0.000 0.509 33 S N 1.573 117.218 115.700 -0.091 0.000 2.558 33 S HA 0.450 4.920 4.470 0.000 0.000 0.291 33 S C 0.355 174.845 174.600 -0.183 0.000 1.306 33 S CA 1.319 59.433 58.200 -0.144 0.000 1.056 33 S CB 0.159 63.248 63.200 -0.185 0.000 0.836 33 S HN 0.916 nan 8.310 nan 0.000 0.504 34 K N 2.148 122.424 120.400 -0.207 0.000 2.536 34 K HA 0.500 4.820 4.320 0.000 0.000 0.269 34 K C -1.552 174.911 176.600 -0.228 0.000 0.965 34 K CA -0.898 55.270 56.287 -0.198 0.000 0.860 34 K CB 0.687 33.154 32.500 -0.053 0.000 1.423 34 K HN 0.326 nan 8.250 nan 0.000 0.438 35 F N 1.065 121.021 119.950 0.009 0.000 2.384 35 F HA 0.418 4.945 4.527 0.000 0.000 0.338 35 F C 0.555 176.365 175.800 0.018 0.000 1.103 35 F CA -0.294 57.713 58.000 0.012 0.000 1.157 35 F CB 1.382 40.388 39.000 0.010 0.000 1.167 35 F HN 0.493 nan 8.300 nan 0.000 0.529 36 R N 3.181 123.819 120.500 0.231 0.000 2.513 36 R HA 0.689 5.029 4.340 0.000 0.000 0.301 36 R C -2.166 174.218 176.300 0.140 0.000 0.968 36 R CA -0.799 55.386 56.100 0.143 0.000 0.872 36 R CB 1.290 31.647 30.300 0.094 0.000 1.177 36 R HN 0.698 nan 8.270 nan 0.000 0.444 37 L N 3.647 124.938 121.223 0.113 0.000 2.346 37 L HA 0.700 5.040 4.340 0.000 0.000 0.276 37 L C -1.040 175.896 176.870 0.110 0.000 1.006 37 L CA 0.101 55.001 54.840 0.099 0.000 0.817 37 L CB 2.236 44.335 42.059 0.067 0.000 1.272 37 L HN 0.951 nan 8.230 nan 0.000 0.421 38 T N 0.854 115.493 114.554 0.141 0.000 2.816 38 T HA 0.979 5.329 4.350 0.000 0.000 0.299 38 T C -0.249 174.583 174.700 0.219 0.000 1.230 38 T CA -0.337 61.859 62.100 0.160 0.000 1.007 38 T CB 1.466 70.420 68.868 0.144 0.000 1.289 38 T HN 1.473 nan 8.240 nan 0.000 0.508 39 G N 0.942 109.869 108.800 0.212 0.000 2.353 39 G HA2 0.238 4.198 3.960 0.000 0.000 0.615 39 G HA3 0.238 4.198 3.960 0.000 0.000 0.615 39 G C -1.336 173.688 174.900 0.208 0.000 1.280 39 G CA -0.608 44.639 45.100 0.244 0.000 1.000 39 G HN 1.136 nan 8.290 nan 0.000 0.516 40 K N -0.076 120.459 120.400 0.225 0.000 2.436 40 K HA 0.464 4.785 4.320 0.000 0.000 0.282 40 K C 1.252 178.087 176.600 0.393 0.000 1.044 40 K CA 0.617 57.057 56.287 0.255 0.000 1.028 40 K CB 0.733 33.364 32.500 0.217 0.000 0.919 40 K HN 2.493 nan 8.250 nan 0.000 0.474 41 G N 1.243 110.220 108.800 0.295 0.000 2.194 41 G HA2 -0.254 3.706 3.960 0.000 0.000 0.236 41 G HA3 -0.254 3.706 3.960 0.000 0.000 0.236 41 G C 0.411 175.387 174.900 0.126 0.000 0.987 41 G CA 0.073 45.295 45.100 0.204 0.000 0.635 41 G HN 0.447 nan 8.290 nan 0.000 0.520 42 V N 0.965 120.977 119.914 0.163 0.000 3.949 42 V HA 0.258 4.378 4.120 0.000 0.000 0.195 42 V C 1.936 178.077 176.094 0.079 0.000 1.114 42 V CA 1.451 63.826 62.300 0.124 0.000 1.384 42 V CB -0.047 31.866 31.823 0.150 0.000 1.685 42 V HN 0.329 nan 8.190 nan 0.000 0.492 43 D N -0.311 120.141 120.400 0.088 0.000 2.349 43 D HA 0.050 4.690 4.640 0.000 0.000 0.214 43 D C 0.572 176.909 176.300 0.062 0.000 1.063 43 D CA 0.130 54.169 54.000 0.064 0.000 0.847 43 D CB 0.261 41.098 40.800 0.062 0.000 0.933 43 D HN 0.571 nan 8.370 nan 0.000 0.513 44 Q N 0.032 119.881 119.800 0.082 0.000 2.416 44 Q HA 0.348 4.688 4.340 0.000 0.000 0.279 44 Q C -1.068 174.980 176.000 0.080 0.000 1.101 44 Q CA -1.027 54.821 55.803 0.076 0.000 0.830 44 Q CB 1.371 30.162 28.738 0.088 0.000 1.402 44 Q HN -0.152 nan 8.270 nan 0.000 0.445 45 D N 3.258 123.697 120.400 0.065 0.000 2.450 45 D HA 0.073 4.714 4.640 0.000 0.000 0.247 45 D C -2.023 174.334 176.300 0.095 0.000 1.162 45 D CA -0.792 53.243 54.000 0.059 0.000 0.879 45 D CB 0.474 41.298 40.800 0.039 0.000 1.163 45 D HN 0.190 nan 8.370 nan 0.000 0.472 46 P HA 0.115 nan 4.420 nan 0.000 0.277 46 P C -0.433 176.867 177.300 0.000 0.000 1.354 46 P CA -0.389 62.738 63.100 0.046 0.000 0.891 46 P CB 0.330 32.059 31.700 0.049 0.000 1.058 47 K N 1.807 122.205 120.400 -0.003 0.000 2.489 47 K HA 0.243 4.564 4.320 0.000 0.000 0.278 47 K C 1.371 177.936 176.600 -0.057 0.000 1.000 47 K CA 0.863 57.144 56.287 -0.011 0.000 1.012 47 K CB -0.208 32.293 32.500 0.000 0.000 0.903 47 K HN 0.709 nan 8.250 nan 0.000 0.485 48 G N 2.242 111.008 108.800 -0.057 0.000 2.155 48 G HA2 -0.303 3.657 3.960 0.000 0.000 0.257 48 G HA3 -0.303 3.657 3.960 0.000 0.000 0.257 48 G C 0.878 175.659 174.900 -0.199 0.000 0.983 48 G CA 0.731 45.778 45.100 -0.089 0.000 0.676 48 G HN 0.668 nan 8.290 nan 0.000 0.528 49 T N -0.399 113.951 114.554 -0.340 0.000 2.777 49 T HA 0.202 4.552 4.350 0.000 0.000 0.266 49 T C 0.813 174.981 174.700 -0.887 0.000 1.040 49 T CA 1.438 63.111 62.100 -0.712 0.000 1.141 49 T CB -0.066 68.180 68.868 -1.037 0.000 0.868 49 T HN 0.421 nan 8.240 nan 0.000 0.444 50 F N 0.406 120.268 119.950 -0.147 0.000 2.561 50 F HA 0.656 5.183 4.527 0.000 0.000 0.321 50 F C 0.422 176.184 175.800 -0.065 0.000 1.065 50 F CA -1.407 56.521 58.000 -0.120 0.000 0.934 50 F CB 1.656 40.566 39.000 -0.151 0.000 1.215 50 F HN -0.376 nan 8.300 nan 0.000 0.471 51 R N 1.630 122.217 120.500 0.145 0.000 2.774 51 R HA 0.695 5.035 4.340 0.000 0.000 0.272 51 R C -1.756 174.580 176.300 0.061 0.000 1.000 51 R CA -1.022 55.126 56.100 0.079 0.000 0.906 51 R CB 3.207 33.536 30.300 0.047 0.000 1.227 51 R HN 0.744 nan 8.270 nan 0.000 0.468 52 I N 0.709 121.307 120.570 0.047 0.000 2.545 52 I HA 0.239 4.409 4.170 0.000 0.000 0.292 52 I C -0.743 175.400 176.117 0.044 0.000 1.040 52 I CA -0.910 60.402 61.300 0.019 0.000 1.068 52 I CB 2.224 40.222 38.000 -0.002 0.000 1.251 52 I HN 0.620 nan 8.210 nan 0.000 0.424 53 N N 4.893 123.613 118.700 0.033 0.000 2.438 53 N HA -0.030 4.710 4.740 0.000 0.000 0.267 53 N C 1.234 176.824 175.510 0.133 0.000 1.222 53 N CA -0.020 53.068 53.050 0.064 0.000 0.930 53 N CB 0.680 39.194 38.487 0.046 0.000 1.083 53 N HN 0.685 nan 8.380 nan 0.000 0.476 54 E N 2.161 122.446 120.200 0.143 0.000 2.268 54 E HA -0.273 4.077 4.350 0.000 0.000 0.195 54 E C 0.917 177.652 176.600 0.224 0.000 0.995 54 E CA 0.995 57.512 56.400 0.195 0.000 0.836 54 E CB -0.007 29.757 29.700 0.106 0.000 0.763 54 E HN 0.575 nan 8.360 nan 0.000 0.491 55 N N 0.582 119.383 118.700 0.170 0.000 2.305 55 N HA -0.083 4.657 4.740 0.000 0.000 0.179 55 N C 1.824 177.475 175.510 0.235 0.000 1.019 55 N CA 2.135 55.270 53.050 0.143 0.000 0.869 55 N CB 0.121 38.654 38.487 0.076 0.000 1.000 55 N HN 0.353 nan 8.380 nan 0.000 0.431 56 T N -4.517 110.167 114.554 0.215 0.000 3.015 56 T HA 0.299 4.649 4.350 0.000 0.000 0.250 56 T C 1.332 176.096 174.700 0.106 0.000 1.057 56 T CA 0.618 62.818 62.100 0.167 0.000 1.066 56 T CB 0.134 69.043 68.868 0.068 0.000 0.959 56 T HN 0.233 nan 8.240 nan 0.000 0.488 57 G N 1.256 110.052 108.800 -0.007 0.000 2.143 57 G HA2 -0.250 3.711 3.960 0.000 0.000 0.249 57 G HA3 -0.250 3.711 3.960 0.000 0.000 0.249 57 G C 0.142 174.839 174.900 -0.338 0.000 0.981 57 G CA 0.344 45.098 45.100 -0.577 0.000 0.665 57 G HN 0.998 nan 8.290 nan 0.000 0.528 58 S N -0.512 115.102 115.700 -0.144 0.000 2.531 58 S HA 0.525 4.996 4.470 0.000 0.000 0.279 58 S C 0.616 175.165 174.600 -0.086 0.000 1.305 58 S CA 0.023 58.161 58.200 -0.102 0.000 1.058 58 S CB 1.034 64.207 63.200 -0.045 0.000 0.899 58 S HN 0.909 nan 8.310 nan 0.000 0.493 59 V N 5.483 125.347 119.914 -0.084 0.000 2.427 59 V HA 0.598 4.718 4.120 0.000 0.000 0.286 59 V C 0.265 176.364 176.094 0.008 0.000 1.034 59 V CA -0.536 61.734 62.300 -0.050 0.000 0.893 59 V CB 1.382 33.147 31.823 -0.097 0.000 0.982 59 V HN 1.020 nan 8.190 nan 0.000 0.452 60 S N 3.723 119.458 115.700 0.059 0.000 2.599 60 S HA 0.813 5.284 4.470 0.000 0.000 0.294 60 S C -0.846 173.859 174.600 0.174 0.000 1.094 60 S CA -0.799 57.459 58.200 0.097 0.000 0.931 60 S CB 2.062 65.306 63.200 0.074 0.000 1.093 60 S HN 0.629 nan 8.310 nan 0.000 0.488 61 V N 1.567 121.588 119.914 0.179 0.000 2.581 61 V HA 0.672 4.792 4.120 0.000 0.000 0.303 61 V C 0.897 177.003 176.094 0.020 0.000 1.041 61 V CA 0.144 62.506 62.300 0.103 0.000 0.907 61 V CB 1.983 33.898 31.823 0.154 0.000 0.994 61 V HN 1.283 nan 8.190 nan 0.000 0.442 62 T N 3.109 117.542 114.554 -0.202 0.000 3.044 62 T HA 0.365 4.715 4.350 0.000 0.000 0.260 62 T C 0.384 174.808 174.700 -0.459 0.000 1.019 62 T CA -0.091 61.906 62.100 -0.171 0.000 0.921 62 T CB -0.097 68.679 68.868 -0.153 0.000 1.053 62 T HN 0.835 nan 8.240 nan 0.000 0.533 63 R N -0.874 119.133 120.500 -0.823 0.000 2.752 63 R HA 0.600 4.940 4.340 0.000 0.000 0.271 63 R C -1.076 174.462 176.300 -1.270 0.000 1.026 63 R CA -0.827 54.564 56.100 -1.183 0.000 0.901 63 R CB 0.474 30.434 30.300 -0.565 0.000 1.243 63 R HN -0.095 nan 8.270 nan 0.000 0.463 64 T N 1.074 115.041 114.554 -0.978 0.000 2.932 64 T HA 0.308 4.658 4.350 0.000 0.000 0.312 64 T C -0.143 174.456 174.700 -0.169 0.000 1.071 64 T CA -0.029 61.898 62.100 -0.289 0.000 1.128 64 T CB 0.132 68.998 68.868 -0.004 0.000 0.984 64 T HN 0.319 nan 8.240 nan 0.000 0.549 65 L N 3.436 124.637 121.223 -0.036 0.000 2.342 65 L HA 0.563 4.903 4.340 0.000 0.000 0.271 65 L C -0.487 176.415 176.870 0.053 0.000 1.008 65 L CA -1.049 53.802 54.840 0.019 0.000 0.818 65 L CB 1.984 44.095 42.059 0.086 0.000 1.296 65 L HN 0.563 nan 8.230 nan 0.000 0.427 66 D N 1.021 121.458 120.400 0.061 0.000 2.481 66 D HA 0.222 4.862 4.640 0.000 0.000 0.246 66 D C 0.612 176.950 176.300 0.064 0.000 1.109 66 D CA -0.492 53.540 54.000 0.052 0.000 0.845 66 D CB 1.771 42.590 40.800 0.031 0.000 1.160 66 D HN 0.412 nan 8.370 nan 0.000 0.534 67 R N 2.695 123.231 120.500 0.061 0.000 2.096 67 R HA -0.097 4.243 4.340 0.000 0.000 0.235 67 R C 0.948 177.264 176.300 0.026 0.000 1.127 67 R CA 1.091 57.224 56.100 0.055 0.000 0.968 67 R CB 0.267 30.598 30.300 0.052 0.000 0.861 67 R HN 0.470 nan 8.270 nan 0.000 0.440 68 E N -0.276 119.936 120.200 0.021 0.000 2.204 68 E HA -0.132 4.218 4.350 0.000 0.000 0.195 68 E C 1.683 178.283 176.600 0.000 0.000 0.990 68 E CA 1.417 57.822 56.400 0.009 0.000 0.821 68 E CB -0.118 29.587 29.700 0.010 0.000 0.750 68 E HN 0.386 nan 8.360 nan 0.000 0.477 69 T N 0.828 115.386 114.554 0.006 0.000 2.755 69 T HA 0.107 4.457 4.350 0.000 0.000 0.251 69 T C 1.121 175.803 174.700 -0.030 0.000 1.044 69 T CA 0.603 62.702 62.100 -0.002 0.000 1.154 69 T CB 0.196 69.072 68.868 0.014 0.000 0.866 69 T HN -0.018 nan 8.240 nan 0.000 0.416 70 I N 0.516 121.065 120.570 -0.035 0.000 2.478 70 I HA 0.460 4.630 4.170 0.000 0.000 0.287 70 I C 0.734 176.784 176.117 -0.113 0.000 1.042 70 I CA -0.722 60.482 61.300 -0.161 0.000 1.067 70 I CB 2.084 39.844 38.000 -0.400 0.000 1.233 70 I HN 0.120 nan 8.210 nan 0.000 0.431 71 A N 3.978 126.733 122.820 -0.108 0.000 1.970 71 A HA 0.129 4.449 4.320 0.000 0.000 0.216 71 A C 0.977 178.542 177.584 -0.032 0.000 1.170 71 A CA 1.428 53.443 52.037 -0.036 0.000 0.645 71 A CB -0.133 18.850 19.000 -0.027 0.000 0.816 71 A HN 0.695 nan 8.150 nan 0.000 0.447 72 T N -4.402 110.061 114.554 -0.151 0.000 2.896 72 T HA 0.655 5.005 4.350 0.000 0.000 0.297 72 T C -1.259 173.285 174.700 -0.261 0.000 1.108 72 T CA -0.629 61.424 62.100 -0.079 0.000 1.004 72 T CB 1.338 70.177 68.868 -0.049 0.000 1.159 72 T HN 0.109 nan 8.240 nan 0.000 0.499 73 Y N 0.197 120.491 120.300 -0.009 0.000 2.373 73 Y HA 0.596 5.146 4.550 0.000 0.000 0.336 73 Y C -0.086 175.755 175.900 -0.098 0.000 0.979 73 Y CA -0.996 57.101 58.100 -0.005 0.000 1.080 73 Y CB 2.344 40.844 38.460 0.067 0.000 1.190 73 Y HN 0.635 nan 8.280 nan 0.000 0.446 74 Q N 3.839 123.663 119.800 0.039 0.000 2.377 74 Q HA 0.479 4.820 4.340 0.000 0.000 0.249 74 Q C -1.504 174.374 176.000 -0.203 0.000 1.005 74 Q CA 0.090 55.819 55.803 -0.124 0.000 0.912 74 Q CB 0.245 28.921 28.738 -0.102 0.000 1.223 74 Q HN 0.707 nan 8.270 nan 0.000 0.459 75 L N 3.523 124.554 121.223 -0.320 0.000 2.365 75 L HA 0.585 4.925 4.340 0.000 0.000 0.267 75 L C -0.658 175.867 176.870 -0.574 0.000 1.033 75 L CA -1.189 53.493 54.840 -0.263 0.000 0.802 75 L CB 0.946 42.890 42.059 -0.191 0.000 1.267 75 L HN 0.595 nan 8.230 nan 0.000 0.457 76 Y N -0.468 119.837 120.300 0.008 0.000 2.524 76 Y HA 0.607 5.158 4.550 0.000 0.000 0.347 76 Y C -0.465 175.447 175.900 0.019 0.000 1.005 76 Y CA -0.779 57.328 58.100 0.013 0.000 1.025 76 Y CB 2.340 40.814 38.460 0.023 0.000 1.275 76 Y HN 0.148 nan 8.280 nan 0.000 0.460 77 V N 3.408 123.423 119.914 0.169 0.000 2.789 77 V HA 0.681 4.801 4.120 0.000 0.000 0.311 77 V C -1.288 174.904 176.094 0.163 0.000 1.073 77 V CA -0.336 62.047 62.300 0.138 0.000 0.921 77 V CB 1.839 33.700 31.823 0.063 0.000 1.009 77 V HN 0.916 nan 8.190 nan 0.000 0.426 78 E N 3.101 123.405 120.200 0.174 0.000 2.433 78 E HA 0.652 5.003 4.350 0.000 0.000 0.273 78 E C -1.274 175.417 176.600 0.152 0.000 0.950 78 E CA -0.814 55.672 56.400 0.142 0.000 0.796 78 E CB 2.276 32.029 29.700 0.087 0.000 1.330 78 E HN 0.645 nan 8.360 nan 0.000 0.455 79 T N -1.128 113.458 114.554 0.053 0.000 2.895 79 T HA 0.639 4.990 4.350 0.000 0.000 0.283 79 T C 0.057 174.730 174.700 -0.046 0.000 1.014 79 T CA -0.508 61.551 62.100 -0.069 0.000 1.037 79 T CB 1.449 70.204 68.868 -0.188 0.000 1.006 79 T HN 0.657 nan 8.240 nan 0.000 0.468 80 T N -0.747 113.767 114.554 -0.066 0.000 2.896 80 T HA 0.538 4.889 4.350 0.000 0.000 0.297 80 T C -0.590 174.076 174.700 -0.057 0.000 1.108 80 T CA -0.869 61.207 62.100 -0.041 0.000 1.004 80 T CB 1.276 70.134 68.868 -0.016 0.000 1.159 80 T HN 0.567 nan 8.240 nan 0.000 0.499 81 D N 0.310 120.686 120.400 -0.040 0.000 2.300 81 D HA 0.389 5.029 4.640 0.000 0.000 0.235 81 D C 1.653 177.934 176.300 -0.032 0.000 1.338 81 D CA 0.840 54.818 54.000 -0.036 0.000 0.903 81 D CB 0.185 40.971 40.800 -0.024 0.000 1.180 81 D HN 0.775 nan 8.370 nan 0.000 0.485 82 A N 0.131 122.934 122.820 -0.027 0.000 1.877 82 A HA -0.172 4.148 4.320 0.000 0.000 0.216 82 A C 2.130 179.707 177.584 -0.013 0.000 1.186 82 A CA 1.839 53.864 52.037 -0.020 0.000 0.620 82 A CB -0.808 18.181 19.000 -0.017 0.000 0.822 82 A HN 0.456 nan 8.150 nan 0.000 0.443 83 S N -1.222 114.470 115.700 -0.012 0.000 2.368 83 S HA 0.067 4.538 4.470 0.000 0.000 0.226 83 S C 1.653 176.249 174.600 -0.006 0.000 1.044 83 S CA 1.881 60.076 58.200 -0.008 0.000 1.062 83 S CB -0.543 62.651 63.200 -0.009 0.000 0.931 83 S HN 1.779 nan 8.310 nan 0.000 0.440 84 G N 0.531 109.326 108.800 -0.008 0.000 2.370 84 G HA2 -0.145 3.815 3.960 0.000 0.000 0.174 84 G HA3 -0.145 3.815 3.960 0.000 0.000 0.174 84 G C -0.078 174.819 174.900 -0.005 0.000 1.002 84 G CA -0.088 45.009 45.100 -0.004 0.000 0.730 84 G HN 0.541 nan 8.290 nan 0.000 0.497 85 K N 1.704 122.098 120.400 -0.009 0.000 2.350 85 K HA 0.457 4.777 4.320 0.000 0.000 0.279 85 K C 0.097 176.690 176.600 -0.012 0.000 1.027 85 K CA 0.151 56.432 56.287 -0.010 0.000 0.969 85 K CB 0.286 32.779 32.500 -0.011 0.000 0.954 85 K HN 0.017 nan 8.250 nan 0.000 0.474 86 T N 5.367 119.916 114.554 -0.008 0.000 2.851 86 T HA 0.144 4.494 4.350 0.000 0.000 0.298 86 T C 1.129 175.822 174.700 -0.010 0.000 0.977 86 T CA -0.346 61.750 62.100 -0.006 0.000 1.126 86 T CB 0.671 69.540 68.868 0.001 0.000 0.916 86 T HN 0.558 nan 8.240 nan 0.000 0.529 87 L N 1.433 122.647 121.223 -0.015 0.000 2.488 87 L HA 0.279 4.619 4.340 0.000 0.000 0.186 87 L C 1.020 177.885 176.870 -0.007 0.000 1.124 87 L CA 0.287 55.116 54.840 -0.019 0.000 0.838 87 L CB 0.092 42.127 42.059 -0.039 0.000 1.107 87 L HN 0.437 nan 8.230 nan 0.000 0.494 88 E N 2.077 122.276 120.200 -0.000 0.000 2.042 88 E HA 0.249 4.600 4.350 0.000 0.000 0.260 88 E C -0.060 176.561 176.600 0.036 0.000 0.975 88 E CA -0.199 56.213 56.400 0.020 0.000 0.799 88 E CB 1.053 30.773 29.700 0.032 0.000 1.131 88 E HN 0.234 nan 8.360 nan 0.000 0.423 89 G N 4.264 113.080 108.800 0.027 0.000 2.765 89 G HA2 -0.055 3.906 3.960 0.000 0.000 0.230 89 G HA3 -0.055 3.906 3.960 0.000 0.000 0.230 89 G C -2.187 172.743 174.900 0.050 0.000 1.238 89 G CA -0.661 44.455 45.100 0.028 0.000 0.854 89 G HN 0.230 nan 8.290 nan 0.000 0.579 90 P HA 0.267 nan 4.420 nan 0.000 0.268 90 P C -0.445 176.942 177.300 0.146 0.000 1.205 90 P CA -0.319 62.843 63.100 0.103 0.000 0.771 90 P CB 1.158 32.893 31.700 0.059 0.000 0.858 91 V N 5.870 125.890 119.914 0.177 0.000 2.540 91 V HA 0.375 4.495 4.120 0.000 0.000 0.302 91 V C -2.209 173.971 176.094 0.142 0.000 1.035 91 V CA -2.157 60.225 62.300 0.137 0.000 0.873 91 V CB 1.915 33.785 31.823 0.079 0.000 0.992 91 V HN 0.496 nan 8.190 nan 0.000 0.428 92 P HA 0.319 nan 4.420 nan 0.000 0.271 92 P C -0.948 176.257 177.300 -0.158 0.000 1.218 92 P CA -0.182 62.832 63.100 -0.143 0.000 0.780 92 P CB 0.744 32.387 31.700 -0.095 0.000 0.901 93 L N 1.474 122.538 121.223 -0.265 0.000 2.491 93 L HA 0.370 4.711 4.340 0.000 0.000 0.267 93 L C -0.549 176.184 176.870 -0.228 0.000 0.971 93 L CA -0.592 54.130 54.840 -0.198 0.000 0.857 93 L CB 1.512 43.464 42.059 -0.178 0.000 1.226 93 L HN 0.308 nan 8.230 nan 0.000 0.408 94 E N 3.114 123.213 120.200 -0.168 0.000 2.227 94 E HA 0.311 4.661 4.350 0.000 0.000 0.282 94 E C -1.090 175.427 176.600 -0.138 0.000 1.015 94 E CA -0.424 55.892 56.400 -0.140 0.000 0.823 94 E CB 2.176 31.823 29.700 -0.088 0.000 1.081 94 E HN 0.456 nan 8.360 nan 0.000 0.396 95 V N 5.821 125.647 119.914 -0.148 0.000 2.439 95 V HA 0.455 4.575 4.120 0.000 0.000 0.282 95 V C -0.837 175.283 176.094 0.044 0.000 1.039 95 V CA -0.374 61.846 62.300 -0.132 0.000 0.913 95 V CB 0.897 32.457 31.823 -0.439 0.000 0.983 95 V HN 0.539 nan 8.190 nan 0.000 0.460 96 I N 6.500 127.097 120.570 0.044 0.000 2.436 96 I HA 0.434 4.604 4.170 0.000 0.000 0.289 96 I C -0.198 175.984 176.117 0.108 0.000 1.010 96 I CA -0.405 60.939 61.300 0.074 0.000 1.098 96 I CB 2.083 40.106 38.000 0.038 0.000 1.266 96 I HN 0.427 nan 8.210 nan 0.000 0.434 97 V N 6.496 126.494 119.914 0.141 0.000 2.432 97 V HA 0.321 4.442 4.120 0.000 0.000 0.271 97 V C 0.336 176.488 176.094 0.096 0.000 1.046 97 V CA -0.527 61.860 62.300 0.145 0.000 0.945 97 V CB 0.737 32.672 31.823 0.186 0.000 0.992 97 V HN 0.369 nan 8.190 nan 0.000 0.471 98 I N 3.219 123.843 120.570 0.089 0.000 2.428 98 I HA 0.213 4.383 4.170 0.000 0.000 0.289 98 I C 0.475 176.631 176.117 0.066 0.000 1.019 98 I CA -0.289 61.055 61.300 0.073 0.000 1.351 98 I CB 0.992 39.039 38.000 0.078 0.000 1.412 98 I HN 0.691 nan 8.210 nan 0.000 0.513 99 D N 3.944 124.376 120.400 0.053 0.000 2.455 99 D HA -0.039 4.601 4.640 0.000 0.000 0.241 99 D C 1.371 177.698 176.300 0.044 0.000 1.138 99 D CA 0.117 54.144 54.000 0.045 0.000 0.877 99 D CB 0.834 41.656 40.800 0.035 0.000 1.187 99 D HN 0.590 nan 8.370 nan 0.000 0.451 100 Q N 2.634 122.458 119.800 0.040 0.000 2.368 100 Q HA -0.209 4.132 4.340 0.000 0.000 0.210 100 Q C 0.317 176.332 176.000 0.025 0.000 0.982 100 Q CA 1.087 56.910 55.803 0.034 0.000 0.884 100 Q CB -0.009 28.747 28.738 0.030 0.000 0.933 100 Q HN 0.365 nan 8.270 nan 0.000 0.460 101 N N 1.086 119.801 118.700 0.025 0.000 2.322 101 N HA 0.003 4.743 4.740 0.000 0.000 0.194 101 N C -0.916 174.610 175.510 0.027 0.000 1.126 101 N CA 0.300 53.362 53.050 0.020 0.000 0.845 101 N CB 0.369 38.866 38.487 0.017 0.000 0.976 101 N HN 0.312 nan 8.380 nan 0.000 0.475 102 D N 0.508 120.930 120.400 0.037 0.000 2.443 102 D HA 0.169 4.809 4.640 0.000 0.000 0.221 102 D C -0.054 176.286 176.300 0.066 0.000 1.097 102 D CA -0.308 53.721 54.000 0.048 0.000 0.865 102 D CB 0.169 40.999 40.800 0.050 0.000 1.034 102 D HN -0.177 nan 8.370 nan 0.000 0.511 103 N N 2.823 121.564 118.700 0.069 0.000 2.251 103 N HA 0.082 4.822 4.740 0.000 0.000 0.217 103 N C 0.058 175.683 175.510 0.192 0.000 1.124 103 N CA -0.167 52.941 53.050 0.096 0.000 0.843 103 N CB 0.289 38.802 38.487 0.043 0.000 1.024 103 N HN 0.311 nan 8.380 nan 0.000 0.501 104 R N 1.619 122.206 120.500 0.145 0.000 2.623 104 R HA 0.108 4.448 4.340 0.000 0.000 0.271 104 R C -2.115 174.250 176.300 0.108 0.000 1.043 104 R CA -0.994 55.172 56.100 0.110 0.000 1.083 104 R CB 0.009 30.339 30.300 0.050 0.000 0.974 104 R HN 0.053 nan 8.270 nan 0.000 0.436 105 P HA 0.024 nan 4.420 nan 0.000 0.268 105 P C -0.487 176.484 177.300 -0.548 0.000 1.205 105 P CA 0.592 63.151 63.100 -0.902 0.000 0.771 105 P CB 0.571 31.719 31.700 -0.920 0.000 0.858 106 I N 2.715 122.910 120.570 -0.625 0.000 2.466 106 I HA 0.279 4.449 4.170 0.000 0.000 0.289 106 I C -0.224 175.728 176.117 -0.275 0.000 1.026 106 I CA -0.870 60.301 61.300 -0.214 0.000 1.078 106 I CB 1.385 39.390 38.000 0.008 0.000 1.249 106 I HN 0.129 nan 8.210 nan 0.000 0.429 107 F N 5.587 125.525 119.950 -0.020 0.000 2.413 107 F HA 0.347 4.874 4.527 0.000 0.000 0.359 107 F C 1.448 177.342 175.800 0.156 0.000 1.122 107 F CA -0.244 57.808 58.000 0.087 0.000 1.160 107 F CB 0.541 39.596 39.000 0.091 0.000 1.146 107 F HN 0.364 nan 8.300 nan 0.000 0.514 108 R N 1.243 121.897 120.500 0.255 0.000 2.312 108 R HA 0.074 4.414 4.340 0.000 0.000 0.205 108 R C 0.438 176.775 176.300 0.060 0.000 0.904 108 R CA 0.310 56.496 56.100 0.143 0.000 1.052 108 R CB 0.282 30.642 30.300 0.099 0.000 1.014 108 R HN 0.493 nan 8.270 nan 0.000 0.503 109 E N 0.856 121.097 120.200 0.068 0.000 2.451 109 E HA 0.131 4.481 4.350 0.000 0.000 0.194 109 E C 0.648 176.840 176.600 -0.681 0.000 1.027 109 E CA -0.036 56.270 56.400 -0.156 0.000 0.914 109 E CB 0.829 30.537 29.700 0.013 0.000 1.054 109 E HN 0.248 nan 8.360 nan 0.000 0.461 110 G N 2.596 110.933 108.800 -0.772 0.000 2.580 110 G HA2 0.309 4.269 3.960 0.000 0.000 0.278 110 G HA3 0.309 4.269 3.960 0.000 0.000 0.278 110 G C -2.411 172.245 174.900 -0.406 0.000 1.212 110 G CA -1.122 43.432 45.100 -0.911 0.000 0.939 110 G HN -0.093 nan 8.290 nan 0.000 0.513 111 P HA 0.037 nan 4.420 nan 0.000 0.265 111 P C -1.284 175.824 177.300 -0.321 0.000 1.193 111 P CA 0.298 63.261 63.100 -0.229 0.000 0.765 111 P CB 0.273 31.904 31.700 -0.116 0.000 0.823 112 Y N 2.820 123.077 120.300 -0.072 0.000 2.367 112 Y HA 0.438 4.988 4.550 0.000 0.000 0.342 112 Y C 0.769 176.617 175.900 -0.087 0.000 0.979 112 Y CA -0.182 57.867 58.100 -0.085 0.000 1.161 112 Y CB 0.617 38.997 38.460 -0.132 0.000 1.155 112 Y HN 0.146 nan 8.280 nan 0.000 0.503 113 I N 3.309 123.920 120.570 0.069 0.000 2.468 113 I HA 0.556 4.727 4.170 0.000 0.000 0.285 113 I C 0.288 176.427 176.117 0.037 0.000 1.039 113 I CA -0.538 60.775 61.300 0.022 0.000 1.074 113 I CB 1.868 39.894 38.000 0.043 0.000 1.228 113 I HN 0.715 nan 8.210 nan 0.000 0.436 114 G N 4.399 113.165 108.800 -0.056 0.000 2.511 114 G HA2 0.676 4.636 3.960 0.000 0.000 0.318 114 G HA3 0.676 4.636 3.960 0.000 0.000 0.318 114 G C -1.198 173.607 174.900 -0.159 0.000 1.210 114 G CA -0.321 44.756 45.100 -0.038 0.000 0.969 114 G HN 0.576 nan 8.290 nan 0.000 0.484 115 H N -1.064 118.000 119.070 -0.010 0.000 2.865 115 H HA 0.559 5.115 4.556 0.000 0.000 0.362 115 H C -1.468 173.880 175.328 0.033 0.000 1.114 115 H CA -0.450 55.609 56.048 0.020 0.000 1.208 115 H CB 2.637 32.411 29.762 0.021 0.000 1.727 115 H HN 0.416 nan 8.280 nan 0.000 0.534 116 V N 4.339 124.349 119.914 0.161 0.000 2.686 116 V HA 0.238 4.359 4.120 0.000 0.000 0.306 116 V C -0.462 175.712 176.094 0.133 0.000 1.065 116 V CA -0.761 61.624 62.300 0.143 0.000 0.894 116 V CB 2.107 34.028 31.823 0.163 0.000 1.004 116 V HN 0.698 nan 8.190 nan 0.000 0.424 117 M N 5.891 125.553 119.600 0.103 0.000 2.245 117 M HA 0.325 4.805 4.480 0.000 0.000 0.344 117 M C 0.393 176.739 176.300 0.076 0.000 1.170 117 M CA 0.305 55.655 55.300 0.083 0.000 1.135 117 M CB 0.551 33.187 32.600 0.061 0.000 1.574 117 M HN 0.806 nan 8.290 nan 0.000 0.452 118 E N 3.152 123.393 120.200 0.069 0.000 2.415 118 E HA 0.349 4.699 4.350 0.000 0.000 0.262 118 E C 0.763 177.389 176.600 0.043 0.000 1.038 118 E CA 0.196 56.631 56.400 0.058 0.000 0.921 118 E CB -0.158 29.573 29.700 0.052 0.000 0.950 118 E HN 1.061 nan 8.360 nan 0.000 0.438 119 G N 2.200 111.020 108.800 0.033 0.000 2.162 119 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 119 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 119 G C 0.118 175.032 174.900 0.025 0.000 0.976 119 G CA 0.286 45.400 45.100 0.023 0.000 0.655 119 G HN 0.550 nan 8.290 nan 0.000 0.533 120 S N 2.028 117.749 115.700 0.034 0.000 2.560 120 S HA 0.426 4.896 4.470 0.000 0.000 0.284 120 S C -1.591 173.025 174.600 0.025 0.000 1.327 120 S CA -0.510 57.712 58.200 0.036 0.000 1.055 120 S CB 1.086 64.319 63.200 0.054 0.000 0.868 120 S HN 0.286 nan 8.310 nan 0.000 0.506 121 P HA 0.039 nan 4.420 nan 0.000 0.267 121 P C -0.208 177.101 177.300 0.016 0.000 1.201 121 P CA 0.011 63.120 63.100 0.016 0.000 0.775 121 P CB 0.067 31.778 31.700 0.018 0.000 0.854 122 T N 1.775 116.332 114.554 0.004 0.000 2.934 122 T HA 0.309 4.660 4.350 0.000 0.000 0.306 122 T C 1.361 176.072 174.700 0.019 0.000 1.042 122 T CA 1.423 63.524 62.100 0.001 0.000 1.145 122 T CB -0.362 68.498 68.868 -0.014 0.000 0.982 122 T HN 0.832 nan 8.240 nan 0.000 0.544 123 G N 2.655 111.477 108.800 0.037 0.000 2.141 123 G HA2 -0.257 3.704 3.960 0.000 0.000 0.242 123 G HA3 -0.257 3.704 3.960 0.000 0.000 0.242 123 G C 0.289 175.225 174.900 0.060 0.000 0.982 123 G CA -0.018 45.116 45.100 0.056 0.000 0.662 123 G HN 0.853 nan 8.290 nan 0.000 0.527 124 T N 2.335 116.926 114.554 0.062 0.000 2.853 124 T HA 0.438 4.788 4.350 0.000 0.000 0.298 124 T C 0.819 175.564 174.700 0.074 0.000 0.978 124 T CA 0.891 63.029 62.100 0.063 0.000 1.152 124 T CB 0.860 69.767 68.868 0.065 0.000 0.914 124 T HN 0.274 nan 8.240 nan 0.000 0.539 125 T N 3.939 118.526 114.554 0.054 0.000 2.814 125 T HA 0.165 4.515 4.350 0.000 0.000 0.297 125 T C 1.510 176.231 174.700 0.035 0.000 0.956 125 T CA -0.618 61.507 62.100 0.040 0.000 1.123 125 T CB 0.986 69.868 68.868 0.024 0.000 0.902 125 T HN 0.354 nan 8.240 nan 0.000 0.528 126 V N 3.584 123.508 119.914 0.017 0.000 2.436 126 V HA 0.244 4.364 4.120 0.000 0.000 0.240 126 V C 0.695 176.779 176.094 -0.018 0.000 1.040 126 V CA 1.020 63.317 62.300 -0.004 0.000 1.052 126 V CB -0.364 31.413 31.823 -0.077 0.000 0.707 126 V HN 0.914 nan 8.190 nan 0.000 0.469 127 M N -1.076 118.496 119.600 -0.047 0.000 3.012 127 M HA 0.522 5.002 4.480 0.000 0.000 0.272 127 M C -1.075 175.183 176.300 -0.070 0.000 1.187 127 M CA -0.840 54.438 55.300 -0.036 0.000 0.813 127 M CB 2.507 35.090 32.600 -0.029 0.000 1.626 127 M HN -0.030 nan 8.290 nan 0.000 0.507 128 R N 1.293 121.760 120.500 -0.056 0.000 2.599 128 R HA 0.863 5.203 4.340 0.000 0.000 0.295 128 R C -1.943 174.284 176.300 -0.121 0.000 0.963 128 R CA -0.514 55.523 56.100 -0.105 0.000 0.883 128 R CB 2.124 32.385 30.300 -0.066 0.000 1.171 128 R HN 0.944 nan 8.270 nan 0.000 0.450 129 M N 3.520 122.964 119.600 -0.260 0.000 2.259 129 M HA 0.328 4.808 4.480 0.000 0.000 0.304 129 M C -1.029 175.102 176.300 -0.282 0.000 1.019 129 M CA -0.718 54.397 55.300 -0.309 0.000 0.922 129 M CB 2.536 34.751 32.600 -0.642 0.000 1.600 129 M HN 0.813 nan 8.290 nan 0.000 0.433 130 T N -0.090 114.430 114.554 -0.057 0.000 2.903 130 T HA 0.898 5.248 4.350 0.000 0.000 0.299 130 T C -0.666 173.952 174.700 -0.135 0.000 1.093 130 T CA -0.934 61.064 62.100 -0.170 0.000 1.002 130 T CB 2.003 70.827 68.868 -0.074 0.000 1.127 130 T HN 0.705 nan 8.240 nan 0.000 0.488 131 A N 1.712 124.345 122.820 -0.311 0.000 2.282 131 A HA 0.918 5.238 4.320 0.000 0.000 0.319 131 A C -0.052 177.365 177.584 -0.280 0.000 1.121 131 A CA -0.924 50.693 52.037 -0.699 0.000 0.836 131 A CB -0.320 17.972 19.000 -1.180 0.000 1.146 131 A HN 1.114 nan 8.150 nan 0.000 0.494 132 F N -1.183 118.689 119.950 -0.131 0.000 2.183 132 F HA -0.305 4.222 4.527 0.000 0.000 0.318 132 F C 1.289 177.078 175.800 -0.019 0.000 0.129 132 F CA 0.825 58.791 58.000 -0.057 0.000 0.912 132 F CB -0.502 38.464 39.000 -0.057 0.000 4.135 132 F HN 0.772 nan 8.300 nan 0.000 0.137 133 D N 0.503 121.039 120.400 0.227 0.000 2.128 133 D HA 0.312 4.952 4.640 0.000 0.000 0.213 133 D C 0.310 176.669 176.300 0.097 0.000 0.983 133 D CA 1.959 56.028 54.000 0.114 0.000 0.889 133 D CB -0.322 40.515 40.800 0.061 0.000 1.018 133 D HN 1.347 nan 8.370 nan 0.000 0.448 134 A N -0.131 122.737 122.820 0.081 0.000 2.432 134 A HA -0.034 4.286 4.320 0.000 0.000 0.685 134 A C 0.366 177.972 177.584 0.036 0.000 0.141 134 A CA 0.799 52.872 52.037 0.060 0.000 0.039 134 A CB -1.321 17.720 19.000 0.068 0.000 3.967 134 A HN 0.518 nan 8.150 nan 0.000 0.547 135 D N -0.933 119.480 120.400 0.023 0.000 2.505 135 D HA -0.169 4.472 4.640 0.000 0.000 0.175 135 D C 0.098 176.399 176.300 0.003 0.000 0.932 135 D CA 1.931 55.938 54.000 0.012 0.000 1.006 135 D CB -1.224 39.584 40.800 0.013 0.000 1.060 135 D HN 1.249 nan 8.370 nan 0.000 0.471 136 D N 1.246 121.647 120.400 0.001 0.000 2.398 136 D HA 0.328 4.969 4.640 0.000 0.000 0.247 136 D C -2.356 173.928 176.300 -0.027 0.000 1.227 136 D CA -1.071 52.920 54.000 -0.015 0.000 0.980 136 D CB -0.520 40.268 40.800 -0.020 0.000 1.106 136 D HN -0.097 nan 8.370 nan 0.000 0.493 137 P HA 0.130 nan 4.420 nan 0.000 0.252 137 P C -0.506 176.756 177.300 -0.062 0.000 1.147 137 P CA 0.268 63.338 63.100 -0.049 0.000 0.779 137 P CB -0.198 31.468 31.700 -0.058 0.000 0.733 138 A N 3.999 126.791 122.820 -0.047 0.000 2.550 138 A HA -0.033 4.287 4.320 0.000 0.000 0.263 138 A C 1.792 179.343 177.584 -0.055 0.000 1.065 138 A CA 0.561 52.575 52.037 -0.037 0.000 0.786 138 A CB -0.609 18.378 19.000 -0.023 0.000 0.985 138 A HN 0.571 nan 8.150 nan 0.000 0.518 139 T N 2.095 116.626 114.554 -0.040 0.000 2.869 139 T HA -0.146 4.205 4.350 0.000 0.000 0.270 139 T C 1.335 176.051 174.700 0.027 0.000 1.082 139 T CA 1.832 63.929 62.100 -0.005 0.000 1.123 139 T CB -0.399 68.522 68.868 0.088 0.000 0.856 139 T HN 0.770 nan 8.240 nan 0.000 0.499 140 D N 1.492 121.900 120.400 0.013 0.000 2.191 140 D HA -0.130 4.510 4.640 0.000 0.000 0.195 140 D C 1.988 178.290 176.300 0.004 0.000 1.003 140 D CA 0.998 55.006 54.000 0.013 0.000 0.867 140 D CB -0.380 40.423 40.800 0.004 0.000 0.926 140 D HN 0.371 nan 8.370 nan 0.000 0.450 141 N N 0.535 119.228 118.700 -0.013 0.000 2.309 141 N HA -0.078 4.662 4.740 0.000 0.000 0.182 141 N C 1.664 177.168 175.510 -0.009 0.000 1.018 141 N CA 0.949 53.988 53.050 -0.019 0.000 0.876 141 N CB -0.212 38.252 38.487 -0.038 0.000 0.972 141 N HN 0.168 nan 8.380 nan 0.000 0.434 142 A N 0.510 123.335 122.820 0.007 0.000 2.066 142 A HA 0.057 4.377 4.320 0.000 0.000 0.218 142 A C 0.893 178.482 177.584 0.008 0.000 1.157 142 A CA -0.037 52.020 52.037 0.035 0.000 0.670 142 A CB -0.266 18.819 19.000 0.141 0.000 0.804 142 A HN 0.230 nan 8.150 nan 0.000 0.453 143 L N -0.753 120.469 121.223 -0.001 0.000 3.823 143 L HA -0.160 4.180 4.340 0.000 0.000 0.525 143 L C -0.251 176.575 176.870 -0.072 0.000 1.247 143 L CA 0.149 54.975 54.840 -0.023 0.000 0.776 143 L CB -1.539 40.509 42.059 -0.020 0.000 1.443 143 L HN 0.391 nan 8.230 nan 0.000 0.831 144 L N 2.834 123.992 121.223 -0.108 0.000 2.416 144 L HA 0.303 4.644 4.340 0.000 0.000 0.272 144 L C 0.893 177.513 176.870 -0.416 0.000 1.161 144 L CA -0.079 54.582 54.840 -0.297 0.000 0.845 144 L CB 0.371 42.181 42.059 -0.416 0.000 1.119 144 L HN 0.301 nan 8.230 nan 0.000 0.464 145 R N 2.735 122.948 120.500 -0.478 0.000 2.686 145 R HA 0.494 4.834 4.340 0.000 0.000 0.286 145 R C -1.371 174.641 176.300 -0.481 0.000 0.969 145 R CA -0.900 54.971 56.100 -0.381 0.000 0.898 145 R CB 1.928 32.139 30.300 -0.150 0.000 1.183 145 R HN 0.347 nan 8.270 nan 0.000 0.456 146 Y N 0.389 120.676 120.300 -0.022 0.000 2.468 146 Y HA 0.467 5.017 4.550 0.000 0.000 0.342 146 Y C 0.642 176.521 175.900 -0.036 0.000 1.021 146 Y CA -0.532 57.561 58.100 -0.012 0.000 1.079 146 Y CB 2.189 40.637 38.460 -0.020 0.000 1.226 146 Y HN 0.468 nan 8.280 nan 0.000 0.460 147 N N 1.728 120.505 118.700 0.129 0.000 2.367 147 N HA 0.412 5.152 4.740 0.000 0.000 0.278 147 N C -1.922 173.610 175.510 0.036 0.000 1.117 147 N CA -0.547 52.538 53.050 0.059 0.000 0.867 147 N CB 1.572 40.087 38.487 0.047 0.000 1.649 147 N HN 0.614 nan 8.380 nan 0.000 0.479 148 I N 3.474 124.058 120.570 0.023 0.000 2.322 148 I HA 0.186 4.356 4.170 0.000 0.000 0.292 148 I C 1.773 177.905 176.117 0.025 0.000 1.060 148 I CA -0.249 61.056 61.300 0.010 0.000 1.309 148 I CB 0.892 38.911 38.000 0.033 0.000 1.415 148 I HN 0.479 nan 8.210 nan 0.000 0.492 149 R N 3.675 124.181 120.500 0.009 0.000 2.093 149 R HA 0.051 4.391 4.340 0.000 0.000 0.224 149 R C 0.569 176.881 176.300 0.020 0.000 1.101 149 R CA 0.895 57.004 56.100 0.015 0.000 0.979 149 R CB 0.249 30.553 30.300 0.006 0.000 0.877 149 R HN 0.622 nan 8.270 nan 0.000 0.441 150 Q N -0.104 119.707 119.800 0.019 0.000 2.353 150 Q HA 0.160 4.501 4.340 0.000 0.000 0.275 150 Q C -1.906 174.124 176.000 0.050 0.000 1.029 150 Q CA -0.511 55.311 55.803 0.032 0.000 0.848 150 Q CB 2.396 31.149 28.738 0.024 0.000 1.390 150 Q HN -0.040 nan 8.270 nan 0.000 0.401 151 Q N 2.127 121.973 119.800 0.076 0.000 2.321 151 Q HA 0.550 4.890 4.340 0.000 0.000 0.270 151 Q C -1.662 174.428 176.000 0.150 0.000 1.032 151 Q CA -0.378 55.504 55.803 0.132 0.000 0.784 151 Q CB 2.205 31.024 28.738 0.135 0.000 1.264 151 Q HN 0.671 nan 8.270 nan 0.000 0.448 152 T N 5.684 120.343 114.554 0.176 0.000 2.848 152 T HA 0.517 4.867 4.350 0.000 0.000 0.285 152 T C -2.622 172.160 174.700 0.137 0.000 0.995 152 T CA -1.193 60.986 62.100 0.132 0.000 0.970 152 T CB 1.662 70.565 68.868 0.058 0.000 0.976 152 T HN 0.500 nan 8.240 nan 0.000 0.441 153 P HA 0.262 nan 4.420 nan 0.000 0.274 153 P C -0.286 177.135 177.300 0.201 0.000 1.256 153 P CA -0.351 62.800 63.100 0.085 0.000 0.795 153 P CB 0.719 32.419 31.700 0.000 0.000 1.038 154 D N -1.251 119.223 120.400 0.123 0.000 2.460 154 D HA 0.162 4.802 4.640 0.000 0.000 0.229 154 D C -0.173 176.183 176.300 0.092 0.000 1.170 154 D CA -0.024 54.039 54.000 0.105 0.000 0.827 154 D CB -0.298 40.537 40.800 0.059 0.000 0.973 154 D HN 0.207 nan 8.370 nan 0.000 0.496 155 K N 0.126 120.613 120.400 0.144 0.000 2.477 155 K HA 0.359 4.679 4.320 0.000 0.000 0.255 155 K C -2.154 174.552 176.600 0.176 0.000 0.952 155 K CA -1.773 54.577 56.287 0.105 0.000 0.826 155 K CB 2.957 35.498 32.500 0.068 0.000 1.331 155 K HN -0.290 nan 8.250 nan 0.000 0.437 156 P HA -0.032 nan 4.420 nan 0.000 0.235 156 P C -0.137 177.160 177.300 -0.005 0.000 1.177 156 P CA 0.492 63.612 63.100 0.033 0.000 0.785 156 P CB 0.563 32.276 31.700 0.022 0.000 0.885 157 S N 0.616 116.292 115.700 -0.039 0.000 2.503 157 S HA 0.468 4.938 4.470 0.000 0.000 0.301 157 S C -1.967 172.592 174.600 -0.068 0.000 1.087 157 S CA -2.087 56.072 58.200 -0.069 0.000 1.042 157 S CB 1.507 64.632 63.200 -0.124 0.000 1.043 157 S HN -0.178 nan 8.310 nan 0.000 0.489 158 P HA 0.012 nan 4.420 nan 0.000 0.226 158 P C -0.316 176.958 177.300 -0.043 0.000 1.153 158 P CA 0.739 63.827 63.100 -0.020 0.000 0.777 158 P CB -0.290 31.406 31.700 -0.007 0.000 0.794 159 N N -0.366 118.279 118.700 -0.091 0.000 2.752 159 N HA 0.126 4.866 4.740 0.000 0.000 0.260 159 N C 0.644 176.021 175.510 -0.222 0.000 1.562 159 N CA -0.481 52.511 53.050 -0.097 0.000 0.788 159 N CB 0.425 38.888 38.487 -0.041 0.000 1.192 159 N HN -0.191 nan 8.380 nan 0.000 0.503 160 M N 0.026 119.361 119.600 -0.441 0.000 2.279 160 M HA 0.117 4.597 4.480 0.000 0.000 0.264 160 M C -0.194 175.565 176.300 -0.902 0.000 1.062 160 M CA 1.171 55.968 55.300 -0.839 0.000 1.099 160 M CB -0.740 30.954 32.600 -1.511 0.000 1.394 160 M HN 0.269 nan 8.290 nan 0.000 0.426 161 F N -2.042 117.847 119.950 -0.102 0.000 2.664 161 F HA 0.541 5.069 4.527 0.000 0.000 0.329 161 F C -0.621 175.225 175.800 0.077 0.000 1.090 161 F CA -1.343 56.640 58.000 -0.029 0.000 0.978 161 F CB 1.269 40.228 39.000 -0.069 0.000 1.378 161 F HN -0.139 nan 8.300 nan 0.000 0.495 162 Y N 1.678 122.067 120.300 0.147 0.000 2.441 162 Y HA 0.588 5.138 4.550 0.000 0.000 0.334 162 Y C -1.779 174.154 175.900 0.055 0.000 1.061 162 Y CA -1.654 56.487 58.100 0.069 0.000 1.032 162 Y CB 1.395 39.878 38.460 0.038 0.000 1.266 162 Y HN 0.625 nan 8.280 nan 0.000 0.441 163 I N 5.577 125.881 120.570 -0.444 0.000 2.336 163 I HA 0.251 4.421 4.170 0.000 0.000 0.292 163 I C -0.393 175.256 176.117 -0.779 0.000 0.991 163 I CA -0.506 60.527 61.300 -0.446 0.000 1.227 163 I CB 0.694 38.560 38.000 -0.223 0.000 1.366 163 I HN 0.848 nan 8.210 nan 0.000 0.466 164 D N 9.047 129.132 120.400 -0.525 0.000 2.502 164 D HA 0.018 4.658 4.640 0.000 0.000 0.249 164 D C -1.717 174.504 176.300 -0.131 0.000 1.188 164 D CA -0.714 53.088 54.000 -0.331 0.000 0.890 164 D CB 1.136 41.867 40.800 -0.116 0.000 1.140 164 D HN 0.320 nan 8.370 nan 0.000 0.505 165 P HA -0.198 nan 4.420 nan 0.000 0.216 165 P C 0.842 178.231 177.300 0.150 0.000 1.153 165 P CA 1.041 64.174 63.100 0.055 0.000 0.858 165 P CB 0.197 31.929 31.700 0.053 0.000 0.789 166 E N -0.564 119.706 120.200 0.117 0.000 2.060 166 E HA -0.096 4.254 4.350 0.000 0.000 0.189 166 E C 1.607 178.329 176.600 0.204 0.000 0.974 166 E CA 0.890 57.370 56.400 0.135 0.000 0.808 166 E CB 0.005 29.751 29.700 0.077 0.000 0.768 166 E HN 0.123 nan 8.360 nan 0.000 0.453 167 K N -1.045 119.419 120.400 0.107 0.000 2.323 167 K HA 0.116 4.436 4.320 0.000 0.000 0.197 167 K C 1.007 177.545 176.600 -0.104 0.000 1.043 167 K CA 0.554 56.861 56.287 0.035 0.000 0.997 167 K CB 0.782 33.284 32.500 0.002 0.000 0.807 167 K HN 0.293 nan 8.250 nan 0.000 0.497 168 G N 2.396 111.082 108.800 -0.189 0.000 2.148 168 G HA2 -0.203 3.758 3.960 0.000 0.000 0.254 168 G HA3 -0.203 3.758 3.960 0.000 0.000 0.254 168 G C -0.542 174.177 174.900 -0.303 0.000 0.981 168 G CA 0.056 44.851 45.100 -0.508 0.000 0.670 168 G HN 0.243 nan 8.290 nan 0.000 0.528 169 D N 0.421 120.712 120.400 -0.182 0.000 2.371 169 D HA 0.360 5.001 4.640 0.000 0.000 0.256 169 D C 0.939 177.157 176.300 -0.137 0.000 1.193 169 D CA 0.255 54.179 54.000 -0.127 0.000 0.881 169 D CB 0.752 41.513 40.800 -0.065 0.000 1.143 169 D HN 0.343 nan 8.370 nan 0.000 0.473 170 I N 2.923 123.418 120.570 -0.126 0.000 2.342 170 I HA 0.153 4.323 4.170 0.000 0.000 0.291 170 I C 0.446 176.557 176.117 -0.009 0.000 1.010 170 I CA -0.709 60.526 61.300 -0.107 0.000 1.308 170 I CB 1.230 39.121 38.000 -0.182 0.000 1.400 170 I HN 0.077 nan 8.210 nan 0.000 0.488 171 V N 2.115 122.081 119.914 0.087 0.000 2.960 171 V HA 0.668 4.789 4.120 0.000 0.000 0.315 171 V C 0.144 176.396 176.094 0.265 0.000 1.087 171 V CA -0.669 61.723 62.300 0.153 0.000 0.982 171 V CB 1.684 33.594 31.823 0.145 0.000 1.039 171 V HN 0.772 nan 8.190 nan 0.000 0.437 172 T N 0.336 115.023 114.554 0.221 0.000 2.907 172 T HA 0.498 4.849 4.350 0.000 0.000 0.298 172 T C 0.605 175.330 174.700 0.042 0.000 1.017 172 T CA 0.217 62.395 62.100 0.129 0.000 1.118 172 T CB 1.233 70.138 68.868 0.063 0.000 0.948 172 T HN 1.854 nan 8.240 nan 0.000 0.531 173 V N 0.079 119.962 119.914 -0.052 0.000 3.346 173 V HA 0.393 4.513 4.120 0.000 0.000 0.309 173 V C 0.452 176.487 176.094 -0.100 0.000 1.457 173 V CA -0.219 62.046 62.300 -0.057 0.000 1.069 173 V CB -0.754 31.036 31.823 -0.055 0.000 0.944 173 V HN 0.901 nan 8.190 nan 0.000 0.449 174 V N -1.972 117.861 119.914 -0.134 0.000 2.966 174 V HA 0.764 4.885 4.120 0.000 0.000 0.317 174 V C 0.652 176.698 176.094 -0.080 0.000 1.070 174 V CA -0.013 62.212 62.300 -0.125 0.000 1.008 174 V CB 1.421 33.135 31.823 -0.182 0.000 1.070 174 V HN 0.401 nan 8.190 nan 0.000 0.457 175 S N 2.768 118.429 115.700 -0.064 0.000 2.563 175 S HA 0.205 4.675 4.470 0.000 0.000 0.284 175 S C -0.848 173.731 174.600 -0.034 0.000 1.331 175 S CA -0.024 58.151 58.200 -0.041 0.000 1.047 175 S CB 0.630 63.809 63.200 -0.035 0.000 0.859 175 S HN 0.838 nan 8.310 nan 0.000 0.514 176 P HA -0.091 nan 4.420 nan 0.000 0.219 176 P C 1.250 178.546 177.300 -0.007 0.000 1.146 176 P CA 1.693 64.788 63.100 -0.008 0.000 0.808 176 P CB -0.317 31.384 31.700 0.000 0.000 0.779 177 A N -0.548 122.266 122.820 -0.010 0.000 2.019 177 A HA -0.130 4.190 4.320 0.000 0.000 0.219 177 A C 2.141 179.720 177.584 -0.008 0.000 1.164 177 A CA 1.114 53.147 52.037 -0.007 0.000 0.644 177 A CB -1.427 17.568 19.000 -0.008 0.000 0.805 177 A HN 0.155 nan 8.150 nan 0.000 0.449 178 L N -1.105 120.106 121.223 -0.020 0.000 2.240 178 L HA 0.184 4.524 4.340 0.000 0.000 0.211 178 L C 0.381 177.243 176.870 -0.013 0.000 1.106 178 L CA 0.773 55.598 54.840 -0.024 0.000 0.793 178 L CB -0.291 41.737 42.059 -0.053 0.000 0.927 178 L HN 0.225 nan 8.230 nan 0.000 0.446 179 L N 1.430 122.646 121.223 -0.011 0.000 2.404 179 L HA 0.274 4.614 4.340 0.000 0.000 0.277 179 L C -0.681 176.210 176.870 0.035 0.000 1.184 179 L CA 0.314 55.164 54.840 0.017 0.000 1.013 179 L CB -0.764 41.304 42.059 0.016 0.000 1.318 179 L HN 0.106 nan 8.230 nan 0.000 0.435 180 D N 1.479 121.905 120.400 0.043 0.000 2.891 180 D HA 0.187 4.827 4.640 0.000 0.000 0.224 180 D C 0.973 177.301 176.300 0.046 0.000 1.321 180 D CA -0.478 53.545 54.000 0.039 0.000 0.929 180 D CB 1.325 42.141 40.800 0.026 0.000 1.551 180 D HN 0.229 nan 8.370 nan 0.000 0.574 181 R N 1.786 122.314 120.500 0.046 0.000 2.096 181 R HA -0.162 4.178 4.340 0.000 0.000 0.240 181 R C 1.438 177.755 176.300 0.029 0.000 1.139 181 R CA 1.618 57.743 56.100 0.041 0.000 0.952 181 R CB 0.145 30.467 30.300 0.037 0.000 0.854 181 R HN 0.540 nan 8.270 nan 0.000 0.436 182 E N -1.014 119.201 120.200 0.023 0.000 2.265 182 E HA -0.115 4.235 4.350 0.000 0.000 0.196 182 E C 1.061 177.670 176.600 0.015 0.000 0.996 182 E CA 1.151 57.560 56.400 0.016 0.000 0.832 182 E CB 0.255 29.964 29.700 0.014 0.000 0.756 182 E HN 0.240 nan 8.360 nan 0.000 0.491 183 T N -0.049 114.517 114.554 0.020 0.000 3.001 183 T HA 0.112 4.462 4.350 0.000 0.000 0.251 183 T C -0.169 174.547 174.700 0.025 0.000 1.040 183 T CA -0.331 61.780 62.100 0.018 0.000 0.985 183 T CB 0.358 69.235 68.868 0.016 0.000 1.011 183 T HN -0.111 nan 8.240 nan 0.000 0.509 184 L N 2.819 124.063 121.223 0.035 0.000 2.360 184 L HA 0.302 4.642 4.340 0.000 0.000 0.276 184 L C 1.469 178.344 176.870 0.009 0.000 1.121 184 L CA -0.043 54.824 54.840 0.045 0.000 0.845 184 L CB 1.188 43.291 42.059 0.073 0.000 1.143 184 L HN 0.066 nan 8.230 nan 0.000 0.452 185 E N 3.200 123.401 120.200 0.001 0.000 2.106 185 E HA -0.125 4.225 4.350 0.000 0.000 0.192 185 E C 0.258 176.826 176.600 -0.053 0.000 0.984 185 E CA 1.132 57.521 56.400 -0.019 0.000 0.806 185 E CB 0.183 29.876 29.700 -0.012 0.000 0.750 185 E HN 0.517 nan 8.360 nan 0.000 0.458 186 N N -0.531 118.106 118.700 -0.105 0.000 2.504 186 N HA 0.184 4.924 4.740 0.000 0.000 0.280 186 N C -2.471 172.878 175.510 -0.268 0.000 1.052 186 N CA -1.871 51.071 53.050 -0.181 0.000 0.887 186 N CB 1.978 40.326 38.487 -0.232 0.000 1.323 186 N HN -0.106 nan 8.380 nan 0.000 0.509 187 P HA 0.100 nan 4.420 nan 0.000 0.249 187 P C -0.572 176.661 177.300 -0.112 0.000 1.229 187 P CA 0.469 63.522 63.100 -0.079 0.000 0.788 187 P CB 0.413 32.112 31.700 -0.001 0.000 1.072 188 K N 0.291 120.547 120.400 -0.239 0.000 2.274 188 K HA 0.365 4.686 4.320 0.000 0.000 0.262 188 K C -0.849 175.540 176.600 -0.351 0.000 0.961 188 K CA -0.659 55.522 56.287 -0.178 0.000 0.833 188 K CB 1.167 33.597 32.500 -0.116 0.000 1.102 188 K HN -0.054 nan 8.250 nan 0.000 0.436 189 Y N 1.059 121.384 120.300 0.042 0.000 2.342 189 Y HA 0.171 4.721 4.550 0.000 0.000 0.334 189 Y C 0.339 176.239 175.900 0.000 0.000 1.067 189 Y CA -0.548 57.594 58.100 0.070 0.000 1.128 189 Y CB 1.592 40.191 38.460 0.233 0.000 1.200 189 Y HN 0.529 nan 8.280 nan 0.000 0.464 190 E N 4.102 124.372 120.200 0.117 0.000 2.156 190 E HA 0.492 4.842 4.350 0.000 0.000 0.279 190 E C -1.542 175.096 176.600 0.064 0.000 0.965 190 E CA -0.439 55.991 56.400 0.050 0.000 0.789 190 E CB 0.752 30.460 29.700 0.014 0.000 1.098 190 E HN 0.594 nan 8.360 nan 0.000 0.397 191 L N 5.219 126.442 121.223 -0.000 0.000 2.334 191 L HA 0.532 4.872 4.340 0.000 0.000 0.276 191 L C -0.209 176.620 176.870 -0.069 0.000 1.014 191 L CA -1.015 53.811 54.840 -0.024 0.000 0.815 191 L CB 1.671 43.682 42.059 -0.080 0.000 1.268 191 L HN 0.528 nan 8.230 nan 0.000 0.428 192 I N 3.875 124.410 120.570 -0.057 0.000 2.330 192 I HA 0.342 4.512 4.170 0.000 0.000 0.289 192 I C -0.404 175.646 176.117 -0.112 0.000 1.001 192 I CA -0.497 60.752 61.300 -0.085 0.000 1.193 192 I CB 1.591 39.566 38.000 -0.043 0.000 1.345 192 I HN 0.308 nan 8.210 nan 0.000 0.461 193 I N 5.805 126.246 120.570 -0.215 0.000 2.412 193 I HA 0.398 4.568 4.170 0.000 0.000 0.296 193 I C -0.016 176.022 176.117 -0.131 0.000 0.987 193 I CA -0.411 60.752 61.300 -0.229 0.000 1.180 193 I CB 1.682 39.395 38.000 -0.478 0.000 1.340 193 I HN 0.658 nan 8.210 nan 0.000 0.455 194 E N 3.678 123.911 120.200 0.054 0.000 2.238 194 E HA 0.746 5.097 4.350 0.000 0.000 0.267 194 E C -1.447 175.317 176.600 0.274 0.000 0.887 194 E CA -0.737 55.761 56.400 0.162 0.000 0.769 194 E CB 2.488 32.231 29.700 0.072 0.000 1.187 194 E HN 0.756 nan 8.360 nan 0.000 0.416 195 A N 3.745 126.711 122.820 0.244 0.000 2.342 195 A HA 0.479 4.799 4.320 0.000 0.000 0.323 195 A C -1.062 176.422 177.584 -0.166 0.000 1.125 195 A CA -0.573 51.408 52.037 -0.093 0.000 0.785 195 A CB 1.580 20.388 19.000 -0.321 0.000 1.221 195 A HN 0.610 nan 8.150 nan 0.000 0.463 196 Q N 1.485 121.146 119.800 -0.233 0.000 2.323 196 Q HA 0.361 4.702 4.340 0.000 0.000 0.271 196 Q C -1.554 174.353 176.000 -0.156 0.000 1.048 196 Q CA -0.743 54.973 55.803 -0.144 0.000 0.792 196 Q CB 1.478 30.163 28.738 -0.089 0.000 1.280 196 Q HN 0.725 nan 8.270 nan 0.000 0.441 197 D N 4.663 125.010 120.400 -0.088 0.000 2.389 197 D HA 0.006 4.646 4.640 0.000 0.000 0.263 197 D C 0.578 176.853 176.300 -0.042 0.000 1.255 197 D CA 0.399 54.375 54.000 -0.040 0.000 0.914 197 D CB 0.713 41.525 40.800 0.019 0.000 1.116 197 D HN 0.499 nan 8.370 nan 0.000 0.502 198 M N 1.286 120.856 119.600 -0.050 0.000 2.495 198 M HA 0.316 4.796 4.480 0.000 0.000 0.237 198 M C 0.440 176.728 176.300 -0.020 0.000 1.131 198 M CA -0.040 55.238 55.300 -0.036 0.000 1.032 198 M CB -0.842 31.733 32.600 -0.042 0.000 1.513 198 M HN 0.362 nan 8.290 nan 0.000 0.488 199 A N -1.335 121.477 122.820 -0.015 0.000 2.515 199 A HA 0.772 5.092 4.320 0.000 0.000 0.299 199 A C 0.101 177.681 177.584 -0.006 0.000 1.179 199 A CA -0.148 51.884 52.037 -0.009 0.000 0.656 199 A CB 0.126 19.120 19.000 -0.009 0.000 1.306 199 A HN 0.604 nan 8.150 nan 0.000 0.459 200 G N -1.816 106.979 108.800 -0.008 0.000 2.828 200 G HA2 0.013 3.973 3.960 0.000 0.000 0.463 200 G HA3 0.013 3.973 3.960 0.000 0.000 0.463 200 G C 0.509 175.403 174.900 -0.009 0.000 1.394 200 G CA -0.098 44.995 45.100 -0.011 0.000 0.862 200 G HN 1.441 nan 8.290 nan 0.000 0.540 201 L N -0.177 121.038 121.223 -0.013 0.000 2.265 201 L HA 0.033 4.373 4.340 0.000 0.000 0.215 201 L C 1.463 178.330 176.870 -0.004 0.000 1.117 201 L CA 1.487 56.320 54.840 -0.011 0.000 0.782 201 L CB -0.199 41.850 42.059 -0.016 0.000 0.914 201 L HN 0.495 nan 8.230 nan 0.000 0.441 202 D N -0.304 120.097 120.400 0.001 0.000 2.525 202 D HA 0.077 4.718 4.640 0.000 0.000 0.229 202 D C 0.276 176.586 176.300 0.017 0.000 1.202 202 D CA 0.032 54.041 54.000 0.015 0.000 0.828 202 D CB 0.618 41.437 40.800 0.032 0.000 1.008 202 D HN -0.076 nan 8.370 nan 0.000 0.493 203 V N 0.568 120.486 119.914 0.007 0.000 2.681 203 V HA 0.175 4.295 4.120 0.000 0.000 0.306 203 V C 1.503 177.598 176.094 0.001 0.000 1.077 203 V CA 2.009 64.310 62.300 0.001 0.000 1.224 203 V CB 0.354 32.175 31.823 -0.003 0.000 0.879 203 V HN 0.654 nan 8.190 nan 0.000 0.494 204 G N 4.398 113.196 108.800 -0.004 0.000 2.234 204 G HA2 -0.206 3.754 3.960 0.000 0.000 0.235 204 G HA3 -0.206 3.754 3.960 0.000 0.000 0.235 204 G C 0.146 175.044 174.900 -0.003 0.000 0.997 204 G CA 0.117 45.214 45.100 -0.005 0.000 0.623 204 G HN 0.920 nan 8.290 nan 0.000 0.514 205 L N 2.145 123.371 121.223 0.005 0.000 2.456 205 L HA 0.521 4.861 4.340 0.000 0.000 0.272 205 L C 1.139 178.002 176.870 -0.012 0.000 1.189 205 L CA 0.826 55.672 54.840 0.011 0.000 0.846 205 L CB 0.848 42.929 42.059 0.037 0.000 1.111 205 L HN 0.496 nan 8.230 nan 0.000 0.475 206 T N -0.422 114.126 114.554 -0.011 0.000 2.906 206 T HA 0.814 5.164 4.350 0.000 0.000 0.295 206 T C -0.310 174.382 174.700 -0.013 0.000 1.061 206 T CA -0.602 61.484 62.100 -0.023 0.000 1.000 206 T CB 2.237 71.103 68.868 -0.004 0.000 1.103 206 T HN 0.759 nan 8.240 nan 0.000 0.486 207 G N 0.509 109.306 108.800 -0.006 0.000 2.672 207 G HA2 0.762 4.722 3.960 0.000 0.000 0.292 207 G HA3 0.762 4.722 3.960 0.000 0.000 0.292 207 G C -0.836 174.181 174.900 0.195 0.000 1.375 207 G CA -0.619 44.511 45.100 0.050 0.000 0.890 207 G HN 1.217 nan 8.290 nan 0.000 0.476 208 T N -2.602 112.081 114.554 0.216 0.000 2.896 208 T HA 0.883 5.233 4.350 0.000 0.000 0.297 208 T C -0.416 174.325 174.700 0.069 0.000 1.108 208 T CA -0.270 61.919 62.100 0.148 0.000 1.004 208 T CB 1.955 70.845 68.868 0.038 0.000 1.159 208 T HN 1.940 nan 8.240 nan 0.000 0.499 209 A N 1.261 123.931 122.820 -0.250 0.000 2.566 209 A HA 0.926 5.246 4.320 0.000 0.000 0.292 209 A C 0.066 177.493 177.584 -0.262 0.000 1.112 209 A CA -0.786 51.097 52.037 -0.256 0.000 0.707 209 A CB 1.323 20.008 19.000 -0.525 0.000 1.302 209 A HN 1.426 nan 8.150 nan 0.000 0.409 210 T N -0.983 113.493 114.554 -0.129 0.000 2.928 210 T HA 0.830 5.180 4.350 0.000 0.000 0.284 210 T C -0.057 174.586 174.700 -0.095 0.000 1.008 210 T CA 0.043 62.077 62.100 -0.111 0.000 1.057 210 T CB 1.610 70.449 68.868 -0.048 0.000 1.018 210 T HN 2.068 nan 8.240 nan 0.000 0.493 211 A N 1.580 124.331 122.820 -0.114 0.000 2.498 211 A HA 0.848 5.169 4.320 0.000 0.000 0.298 211 A C 0.113 177.651 177.584 -0.077 0.000 1.075 211 A CA -0.913 51.074 52.037 -0.082 0.000 0.714 211 A CB 1.538 20.427 19.000 -0.186 0.000 1.299 211 A HN 1.282 nan 8.150 nan 0.000 0.407 212 T N -0.822 113.693 114.554 -0.064 0.000 2.888 212 T HA 0.778 5.128 4.350 0.000 0.000 0.284 212 T C -0.549 174.069 174.700 -0.137 0.000 1.017 212 T CA -0.450 61.604 62.100 -0.076 0.000 1.022 212 T CB 0.771 69.604 68.868 -0.059 0.000 1.013 212 T HN 0.493 nan 8.240 nan 0.000 0.465 213 I N 2.347 122.839 120.570 -0.129 0.000 2.478 213 I HA 0.440 4.610 4.170 0.000 0.000 0.287 213 I C -0.776 175.319 176.117 -0.036 0.000 1.042 213 I CA -1.302 59.890 61.300 -0.179 0.000 1.067 213 I CB 2.314 40.062 38.000 -0.420 0.000 1.233 213 I HN 0.424 nan 8.210 nan 0.000 0.431 214 V N 6.785 126.599 119.914 -0.166 0.000 2.472 214 V HA 0.381 4.501 4.120 0.000 0.000 0.290 214 V C -0.056 176.058 176.094 0.034 0.000 1.037 214 V CA -0.616 61.626 62.300 -0.096 0.000 0.908 214 V CB 1.938 33.603 31.823 -0.264 0.000 0.985 214 V HN 0.378 nan 8.190 nan 0.000 0.454 215 I N 4.662 125.308 120.570 0.125 0.000 2.312 215 I HA 0.348 4.518 4.170 0.000 0.000 0.291 215 I C 0.249 176.435 176.117 0.114 0.000 1.031 215 I CA 0.108 61.498 61.300 0.149 0.000 1.293 215 I CB 0.599 38.704 38.000 0.176 0.000 1.403 215 I HN 0.529 nan 8.210 nan 0.000 0.484 216 D N 5.075 125.551 120.400 0.126 0.000 2.272 216 D HA 0.299 4.939 4.640 0.000 0.000 0.247 216 D C -0.350 176.001 176.300 0.085 0.000 0.990 216 D CA -0.416 53.657 54.000 0.122 0.000 0.931 216 D CB 1.560 42.460 40.800 0.168 0.000 1.195 216 D HN 0.341 nan 8.370 nan 0.000 0.477 217 D N 0.000 120.440 120.400 0.067 0.000 6.856 217 D HA 0.000 4.640 4.640 0.000 0.000 0.175 217 D CA 0.000 54.028 54.000 0.047 0.000 0.868 217 D CB 0.000 40.823 40.800 0.038 0.000 0.688 217 D HN 0.000 nan 8.370 nan 0.000 0.683