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 1w4r_1_G DATA FIRST_RESID 18 DATA SEQUENCE RGQIQVILGP MFSGKSTELM RRVRRFQIAQ YKCLVIKYAK DTRXXXXXXX DATA SEQUENCE XXXXXXXALP ACLLRDVAQE ALGVAVIGID EGQFFPDIVE FCEAMANAGK DATA SEQUENCE TVIVAALDGT FQRKPFGAIL NLVPLAESVV KLTAVCMECF REAAYTKRLG DATA SEQUENCE TEKEVEVIGG ADKYHSVCRL CYFK 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.279 176.300 -0.036 0.000 0.893 18 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 18 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 19 G N 0.761 109.531 108.800 -0.049 0.000 2.537 19 G HA2 0.529 4.489 3.960 0.000 0.000 0.273 19 G HA3 0.529 4.489 3.960 0.000 0.000 0.273 19 G C -0.902 173.958 174.900 -0.066 0.000 1.189 19 G CA 0.256 45.311 45.100 -0.075 0.000 0.881 19 G HN 0.601 nan 8.290 nan 0.000 0.535 20 Q N -1.216 118.536 119.800 -0.080 0.000 2.633 20 Q HA 0.574 4.914 4.340 0.000 0.000 0.289 20 Q C -1.740 174.222 176.000 -0.065 0.000 0.940 20 Q CA -0.942 54.826 55.803 -0.059 0.000 0.785 20 Q CB 1.454 30.167 28.738 -0.041 0.000 1.467 20 Q HN 0.431 nan 8.270 nan 0.000 0.401 21 I N 1.338 121.883 120.570 -0.043 0.000 2.433 21 I HA 0.351 4.521 4.170 0.000 0.000 0.292 21 I C -0.765 175.342 176.117 -0.018 0.000 1.001 21 I CA -0.707 60.573 61.300 -0.033 0.000 1.119 21 I CB 2.070 40.055 38.000 -0.025 0.000 1.289 21 I HN 0.522 nan 8.210 nan 0.000 0.438 22 Q N 5.217 125.010 119.800 -0.011 0.000 2.333 22 Q HA 0.659 4.999 4.340 0.000 0.000 0.267 22 Q C -1.284 174.716 176.000 0.000 0.000 1.012 22 Q CA -0.861 54.942 55.803 0.001 0.000 0.824 22 Q CB 3.315 32.062 28.738 0.015 0.000 1.290 22 Q HN 0.394 nan 8.270 nan 0.000 0.449 23 V N 3.669 123.582 119.914 -0.002 0.000 2.495 23 V HA 0.489 4.609 4.120 0.000 0.000 0.298 23 V C -0.456 175.633 176.094 -0.009 0.000 1.031 23 V CA -0.645 61.652 62.300 -0.006 0.000 0.871 23 V CB 1.572 33.389 31.823 -0.010 0.000 0.988 23 V HN 0.667 nan 8.190 nan 0.000 0.432 24 I N 5.993 126.556 120.570 -0.013 0.000 2.405 24 I HA 0.421 4.591 4.170 0.000 0.000 0.280 24 I C -0.342 175.756 176.117 -0.031 0.000 1.027 24 I CA -0.037 61.253 61.300 -0.016 0.000 1.161 24 I CB 0.962 38.957 38.000 -0.009 0.000 1.300 24 I HN 0.370 nan 8.210 nan 0.000 0.463 25 L N 5.158 126.361 121.223 -0.033 0.000 2.400 25 L HA 0.968 5.308 4.340 0.000 0.000 0.264 25 L C 0.617 177.459 176.870 -0.047 0.000 1.061 25 L CA -0.574 54.240 54.840 -0.044 0.000 0.799 25 L CB 1.695 43.733 42.059 -0.035 0.000 1.240 25 L HN 0.716 nan 8.230 nan 0.000 0.461 26 G N 0.195 108.961 108.800 -0.057 0.000 2.321 26 G HA2 0.282 4.242 3.960 0.000 0.000 0.298 26 G HA3 0.282 4.242 3.960 0.000 0.000 0.298 26 G C -3.265 171.595 174.900 -0.067 0.000 1.385 26 G CA -0.648 44.415 45.100 -0.060 0.000 0.856 26 G HN 0.316 nan 8.290 nan 0.000 0.584 27 P HA 0.345 nan 4.420 nan 0.000 0.279 27 P C 0.387 177.617 177.300 -0.116 0.000 1.282 27 P CA -0.435 62.631 63.100 -0.057 0.000 0.788 27 P CB 0.615 32.301 31.700 -0.022 0.000 1.139 28 M N -0.668 118.805 119.600 -0.212 0.000 2.252 28 M HA 0.032 4.512 4.480 0.000 0.000 0.321 28 M C 0.174 176.270 176.300 -0.339 0.000 1.070 28 M CA 0.925 55.910 55.300 -0.526 0.000 1.143 28 M CB -0.825 31.180 32.600 -0.991 0.000 1.498 28 M HN 0.331 nan 8.290 nan 0.000 0.445 29 F N -1.076 118.883 119.950 0.014 0.000 2.884 29 F HA -0.262 4.265 4.527 0.000 0.000 0.294 29 F C 1.430 177.236 175.800 0.010 0.000 0.723 29 F CA 0.862 58.874 58.000 0.020 0.000 1.294 29 F CB -2.804 36.215 39.000 0.032 0.000 1.551 29 F HN 0.700 nan 8.300 nan 0.000 0.363 30 S N -1.029 114.723 115.700 0.087 0.000 2.556 30 S HA 0.516 4.986 4.470 0.000 0.000 0.216 30 S C 1.624 176.247 174.600 0.038 0.000 0.970 30 S CA 0.484 58.716 58.200 0.054 0.000 0.912 30 S CB 0.755 63.960 63.200 0.009 0.000 0.790 30 S HN 1.812 nan 8.310 nan 0.000 0.504 31 G N 2.118 110.944 108.800 0.043 0.000 2.182 31 G HA2 -0.293 3.667 3.960 0.000 0.000 0.248 31 G HA3 -0.293 3.667 3.960 0.000 0.000 0.248 31 G C 0.631 175.540 174.900 0.014 0.000 1.042 31 G CA 0.460 45.581 45.100 0.034 0.000 0.775 31 G HN 0.531 nan 8.290 nan 0.000 0.501 32 K N 0.473 120.870 120.400 -0.004 0.000 2.063 32 K HA -0.132 4.188 4.320 0.000 0.000 0.208 32 K C 2.852 179.451 176.600 -0.000 0.000 1.048 32 K CA 1.933 58.213 56.287 -0.012 0.000 0.928 32 K CB -0.257 32.221 32.500 -0.037 0.000 0.713 32 K HN 0.694 nan 8.250 nan 0.000 0.442 33 S N 0.176 115.880 115.700 0.005 0.000 2.453 33 S HA -0.064 4.406 4.470 0.000 0.000 0.231 33 S C 1.975 176.589 174.600 0.025 0.000 1.005 33 S CA 1.205 59.416 58.200 0.018 0.000 0.949 33 S CB -0.301 62.914 63.200 0.024 0.000 0.774 33 S HN 0.130 nan 8.310 nan 0.000 0.510 34 T N 2.140 116.709 114.554 0.024 0.000 2.737 34 T HA -0.031 4.319 4.350 0.000 0.000 0.265 34 T C 1.784 176.497 174.700 0.022 0.000 1.038 34 T CA 1.680 63.795 62.100 0.026 0.000 1.144 34 T CB -0.424 68.460 68.868 0.027 0.000 0.866 34 T HN 0.571 nan 8.240 nan 0.000 0.434 35 E N 1.199 121.410 120.200 0.018 0.000 2.077 35 E HA -0.094 4.256 4.350 0.000 0.000 0.193 35 E C 2.013 178.627 176.600 0.023 0.000 0.989 35 E CA 0.743 57.152 56.400 0.016 0.000 0.800 35 E CB -0.617 29.089 29.700 0.010 0.000 0.746 35 E HN 0.347 nan 8.360 nan 0.000 0.452 36 L N -0.179 121.058 121.223 0.024 0.000 2.012 36 L HA -0.176 4.164 4.340 0.000 0.000 0.210 36 L C 2.103 178.999 176.870 0.044 0.000 1.073 36 L CA 1.988 56.848 54.840 0.033 0.000 0.748 36 L CB -0.524 41.553 42.059 0.029 0.000 0.891 36 L HN 0.211 nan 8.230 nan 0.000 0.431 37 M N -0.792 118.831 119.600 0.039 0.000 2.175 37 M HA -0.142 4.338 4.480 0.000 0.000 0.264 37 M C 2.424 178.749 176.300 0.042 0.000 1.063 37 M CA 1.393 56.718 55.300 0.043 0.000 1.119 37 M CB -1.319 31.304 32.600 0.037 0.000 1.377 37 M HN 0.356 nan 8.290 nan 0.000 0.415 38 R N 0.282 120.800 120.500 0.031 0.000 2.083 38 R HA -0.155 4.185 4.340 0.000 0.000 0.237 38 R C 2.297 178.609 176.300 0.020 0.000 1.137 38 R CA 1.680 57.791 56.100 0.019 0.000 0.951 38 R CB -0.016 30.289 30.300 0.009 0.000 0.851 38 R HN 0.328 nan 8.270 nan 0.000 0.434 39 R N -0.392 120.132 120.500 0.040 0.000 2.075 39 R HA -0.069 4.271 4.340 0.000 0.000 0.232 39 R C 2.330 178.728 176.300 0.165 0.000 1.126 39 R CA 1.445 57.585 56.100 0.066 0.000 0.963 39 R CB -0.304 30.056 30.300 0.101 0.000 0.858 39 R HN 0.113 nan 8.270 nan 0.000 0.435 40 V N 1.165 121.174 119.914 0.159 0.000 2.295 40 V HA -0.249 3.871 4.120 0.000 0.000 0.246 40 V C 2.309 178.513 176.094 0.184 0.000 1.049 40 V CA 1.724 64.143 62.300 0.199 0.000 1.024 40 V CB -0.498 31.390 31.823 0.109 0.000 0.648 40 V HN 0.297 nan 8.190 nan 0.000 0.447 41 R N -0.401 120.159 120.500 0.101 0.000 2.152 41 R HA -0.111 4.229 4.340 0.000 0.000 0.232 41 R C 2.502 178.830 176.300 0.046 0.000 1.117 41 R CA 1.139 57.282 56.100 0.073 0.000 0.981 41 R CB -0.293 30.033 30.300 0.043 0.000 0.870 41 R HN 0.511 nan 8.270 nan 0.000 0.451 42 R N -0.508 119.982 120.500 -0.016 0.000 2.096 42 R HA -0.105 4.235 4.340 0.000 0.000 0.235 42 R C 1.854 178.058 176.300 -0.159 0.000 1.127 42 R CA 1.368 57.386 56.100 -0.137 0.000 0.968 42 R CB -0.196 29.940 30.300 -0.272 0.000 0.861 42 R HN 0.169 nan 8.270 nan 0.000 0.440 43 F N 0.657 120.620 119.950 0.022 0.000 2.206 43 F HA -0.101 4.426 4.527 0.000 0.000 0.298 43 F C 2.731 178.640 175.800 0.182 0.000 1.090 43 F CA 1.074 59.114 58.000 0.066 0.000 1.323 43 F CB -0.416 38.509 39.000 -0.125 0.000 1.028 43 F HN 0.027 nan 8.300 nan 0.000 0.492 44 Q N 0.317 120.287 119.800 0.284 0.000 2.124 44 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 44 Q C 2.160 178.245 176.000 0.141 0.000 0.977 44 Q CA 1.562 57.483 55.803 0.197 0.000 0.850 44 Q CB -0.324 28.494 28.738 0.132 0.000 0.901 44 Q HN 0.434 nan 8.270 nan 0.000 0.429 45 I N 0.170 120.803 120.570 0.106 0.000 2.676 45 I HA -0.075 4.095 4.170 0.000 0.000 0.259 45 I C 1.367 177.525 176.117 0.068 0.000 1.194 45 I CA 0.937 62.275 61.300 0.065 0.000 1.473 45 I CB -0.020 38.001 38.000 0.034 0.000 1.096 45 I HN 0.203 nan 8.210 nan 0.000 0.443 46 A N -0.305 122.585 122.820 0.117 0.000 2.370 46 A HA 0.148 4.468 4.320 0.000 0.000 0.238 46 A C 0.909 178.530 177.584 0.060 0.000 1.289 46 A CA 0.014 52.117 52.037 0.111 0.000 0.885 46 A CB -0.379 18.728 19.000 0.178 0.000 0.961 46 A HN 0.543 nan 8.150 nan 0.000 0.499 47 Q N -2.661 117.180 119.800 0.068 0.000 2.465 47 Q HA -0.224 4.116 4.340 0.000 0.000 0.248 47 Q C -1.038 174.952 176.000 -0.016 0.000 0.819 47 Q CA 0.882 56.689 55.803 0.006 0.000 1.219 47 Q CB -2.547 26.158 28.738 -0.055 0.000 1.472 47 Q HN 0.752 nan 8.270 nan 0.000 0.630 48 Y N 1.429 121.780 120.300 0.084 0.000 2.411 48 Y HA 0.152 4.702 4.550 -0.000 0.000 0.333 48 Y C 1.333 177.260 175.900 0.045 0.000 1.186 48 Y CA 0.327 58.470 58.100 0.072 0.000 1.381 48 Y CB 0.640 39.169 38.460 0.116 0.000 1.273 48 Y HN -0.156 nan 8.280 nan 0.000 0.546 49 K N 2.953 123.460 120.400 0.179 0.000 2.322 49 K HA 0.341 4.661 4.320 0.000 0.000 0.283 49 K C -1.016 175.640 176.600 0.092 0.000 1.042 49 K CA -0.200 56.150 56.287 0.105 0.000 0.958 49 K CB 0.394 32.932 32.500 0.063 0.000 0.984 49 K HN 0.584 nan 8.250 nan 0.000 0.473 50 C N 3.178 122.520 119.300 0.070 0.000 2.707 50 C HA 0.617 5.077 4.460 0.000 0.000 0.313 50 C C -0.898 174.112 174.990 0.033 0.000 1.209 50 C CA -1.024 58.020 59.018 0.043 0.000 1.635 50 C CB 1.025 28.802 27.740 0.063 0.000 2.206 50 C HN 0.715 nan 8.230 nan 0.000 0.485 51 L N 2.435 123.671 121.223 0.021 0.000 2.436 51 L HA 0.853 5.193 4.340 0.000 0.000 0.268 51 L C -1.055 175.828 176.870 0.023 0.000 0.974 51 L CA -0.141 54.714 54.840 0.025 0.000 0.826 51 L CB 1.817 43.893 42.059 0.028 0.000 1.291 51 L HN 0.533 nan 8.230 nan 0.000 0.406 52 V N 5.983 125.912 119.914 0.024 0.000 2.495 52 V HA 0.558 4.678 4.120 0.000 0.000 0.298 52 V C -0.100 176.004 176.094 0.017 0.000 1.031 52 V CA -0.423 61.891 62.300 0.023 0.000 0.871 52 V CB 1.728 33.571 31.823 0.032 0.000 0.988 52 V HN 0.631 nan 8.190 nan 0.000 0.432 53 I N 5.281 125.852 120.570 0.002 0.000 2.441 53 I HA 0.555 4.725 4.170 0.000 0.000 0.295 53 I C -0.093 176.071 176.117 0.079 0.000 0.994 53 I CA -0.519 60.776 61.300 -0.008 0.000 1.144 53 I CB 1.774 39.683 38.000 -0.152 0.000 1.314 53 I HN 0.686 nan 8.210 nan 0.000 0.445 54 K N 4.870 125.360 120.400 0.150 0.000 2.340 54 K HA 0.423 4.743 4.320 0.000 0.000 0.244 54 K C -1.222 175.600 176.600 0.370 0.000 0.973 54 K CA -0.883 55.546 56.287 0.236 0.000 0.828 54 K CB 1.811 34.389 32.500 0.129 0.000 1.226 54 K HN 0.370 nan 8.250 nan 0.000 0.437 55 Y N 1.650 122.054 120.300 0.172 0.000 2.496 55 Y HA 0.210 4.760 4.550 -0.000 0.000 0.334 55 Y C 1.019 176.869 175.900 -0.083 0.000 1.080 55 Y CA -0.016 58.039 58.100 -0.075 0.000 1.355 55 Y CB 0.944 39.228 38.460 -0.293 0.000 1.193 55 Y HN 0.859 nan 8.280 nan 0.000 0.523 56 A N 5.160 127.680 122.820 -0.500 0.000 2.015 56 A HA -0.089 4.231 4.320 0.000 0.000 0.219 56 A C 1.838 179.099 177.584 -0.539 0.000 1.163 56 A CA 1.140 52.945 52.037 -0.386 0.000 0.646 56 A CB -0.224 18.630 19.000 -0.244 0.000 0.806 56 A HN 0.662 nan 8.150 nan 0.000 0.448 57 K N 0.543 120.319 120.400 -1.040 0.000 2.487 57 K HA 0.040 4.360 4.320 0.000 0.000 0.192 57 K C -0.165 176.159 176.600 -0.460 0.000 1.027 57 K CA 0.248 56.101 56.287 -0.724 0.000 1.054 57 K CB 0.039 32.076 32.500 -0.773 0.000 0.824 57 K HN 0.361 nan 8.250 nan 0.000 0.510 58 D N -0.498 119.674 120.400 -0.380 0.000 2.443 58 D HA 0.100 4.740 4.640 0.000 0.000 0.221 58 D C 0.066 176.314 176.300 -0.088 0.000 1.097 58 D CA 0.069 53.986 54.000 -0.137 0.000 0.865 58 D CB 1.232 42.033 40.800 0.001 0.000 1.034 58 D HN -0.057 nan 8.370 nan 0.000 0.511 59 T N 2.605 117.119 114.554 -0.068 0.000 2.978 59 T HA 0.020 4.370 4.350 0.000 0.000 0.262 59 T C 1.185 175.879 174.700 -0.010 0.000 1.063 59 T CA 0.125 62.198 62.100 -0.045 0.000 1.140 59 T CB 0.126 68.968 68.868 -0.044 0.000 0.886 59 T HN 0.334 nan 8.240 nan 0.000 0.470 76 L N 3.912 125.150 121.223 0.024 0.000 2.315 76 L HA 0.574 4.914 4.340 0.000 0.000 0.283 76 L C -2.233 174.656 176.870 0.031 0.000 1.089 76 L CA -1.386 53.466 54.840 0.019 0.000 0.833 76 L CB 0.513 42.579 42.059 0.011 0.000 1.170 76 L HN 0.449 nan 8.230 nan 0.000 0.442 77 P HA 0.489 nan 4.420 nan 0.000 0.279 77 P C -1.431 175.901 177.300 0.054 0.000 1.239 77 P CA -0.390 62.731 63.100 0.035 0.000 0.789 77 P CB 1.371 33.064 31.700 -0.012 0.000 0.933 78 A N 1.592 124.491 122.820 0.132 0.000 2.606 78 A HA 0.500 4.820 4.320 0.000 0.000 0.293 78 A C 0.339 178.099 177.584 0.294 0.000 1.082 78 A CA -0.385 51.760 52.037 0.181 0.000 0.685 78 A CB 0.554 19.645 19.000 0.151 0.000 1.284 78 A HN 0.507 nan 8.150 nan 0.000 0.408 79 C N -0.230 119.208 119.300 0.230 0.000 2.820 79 C HA 0.516 4.976 4.460 0.000 0.000 0.323 79 C C 0.243 175.456 174.990 0.371 0.000 1.279 79 C CA 0.298 59.453 59.018 0.228 0.000 1.790 79 C CB -0.949 26.838 27.740 0.080 0.000 2.328 79 C HN 0.588 nan 8.230 nan 0.000 0.579 80 L N 0.253 121.669 121.223 0.322 0.000 2.436 80 L HA 0.357 4.697 4.340 0.000 0.000 0.268 80 L C 0.445 177.353 176.870 0.065 0.000 0.974 80 L CA -0.437 54.556 54.840 0.255 0.000 0.826 80 L CB 1.754 43.893 42.059 0.132 0.000 1.291 80 L HN 0.100 nan 8.230 nan 0.000 0.406 81 L N 1.645 122.776 121.223 -0.154 0.000 2.191 81 L HA -0.165 4.175 4.340 0.000 0.000 0.212 81 L C 2.510 179.244 176.870 -0.227 0.000 1.103 81 L CA 1.242 55.746 54.840 -0.561 0.000 0.769 81 L CB -0.464 40.919 42.059 -1.127 0.000 0.908 81 L HN 0.740 nan 8.230 nan 0.000 0.438 82 R N -0.249 120.236 120.500 -0.025 0.000 2.159 82 R HA -0.180 4.160 4.340 0.000 0.000 0.237 82 R C 1.356 177.682 176.300 0.044 0.000 1.131 82 R CA 1.744 57.883 56.100 0.065 0.000 0.982 82 R CB -0.772 29.571 30.300 0.072 0.000 0.868 82 R HN 0.216 nan 8.270 nan 0.000 0.453 83 D N 0.357 120.766 120.400 0.015 0.000 2.312 83 D HA -0.066 4.574 4.640 0.000 0.000 0.211 83 D C 1.417 177.725 176.300 0.012 0.000 0.964 83 D CA 1.521 55.532 54.000 0.019 0.000 0.877 83 D CB 0.404 41.219 40.800 0.025 0.000 0.924 83 D HN 0.386 nan 8.370 nan 0.000 0.515 84 V N -3.282 116.626 119.914 -0.010 0.000 3.380 84 V HA 0.513 4.633 4.120 0.000 0.000 0.307 84 V C 1.808 177.956 176.094 0.090 0.000 1.434 84 V CA 0.276 62.580 62.300 0.007 0.000 1.075 84 V CB 0.231 32.022 31.823 -0.053 0.000 0.954 84 V HN -0.019 nan 8.190 nan 0.000 0.444 85 A N 0.455 123.366 122.820 0.151 0.000 1.933 85 A HA -0.212 4.108 4.320 0.000 0.000 0.218 85 A C 2.184 179.842 177.584 0.124 0.000 1.175 85 A CA 2.193 54.392 52.037 0.270 0.000 0.628 85 A CB -0.425 18.729 19.000 0.257 0.000 0.814 85 A HN 0.598 nan 8.150 nan 0.000 0.444 86 Q N -0.787 119.057 119.800 0.073 0.000 2.084 86 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 86 Q C 2.024 178.045 176.000 0.035 0.000 0.978 86 Q CA 1.447 57.274 55.803 0.040 0.000 0.844 86 Q CB -0.075 28.681 28.738 0.029 0.000 0.898 86 Q HN 0.647 nan 8.270 nan 0.000 0.426 87 E N -0.441 119.785 120.200 0.043 0.000 2.153 87 E HA -0.172 4.178 4.350 0.000 0.000 0.194 87 E C 1.731 178.357 176.600 0.043 0.000 0.988 87 E CA 1.031 57.452 56.400 0.036 0.000 0.811 87 E CB -0.015 29.705 29.700 0.033 0.000 0.746 87 E HN 0.433 nan 8.360 nan 0.000 0.466 88 A N 0.790 123.654 122.820 0.074 0.000 1.968 88 A HA -0.069 4.251 4.320 0.000 0.000 0.217 88 A C 2.229 179.816 177.584 0.006 0.000 1.169 88 A CA 0.544 52.626 52.037 0.076 0.000 0.638 88 A CB -0.468 18.659 19.000 0.212 0.000 0.812 88 A HN 0.171 nan 8.150 nan 0.000 0.446 89 L N -0.657 120.563 121.223 -0.006 0.000 2.265 89 L HA -0.111 4.229 4.340 0.000 0.000 0.215 89 L C 2.408 179.268 176.870 -0.018 0.000 1.117 89 L CA 0.846 55.667 54.840 -0.031 0.000 0.782 89 L CB -0.350 41.693 42.059 -0.027 0.000 0.914 89 L HN 0.498 nan 8.230 nan 0.000 0.441 90 G N -0.581 108.218 108.800 -0.002 0.000 2.985 90 G HA2 0.188 4.148 3.960 0.000 0.000 0.209 90 G HA3 0.188 4.148 3.960 0.000 0.000 0.209 90 G C 0.440 175.344 174.900 0.006 0.000 1.165 90 G CA 0.561 45.663 45.100 0.003 0.000 0.776 90 G HN 0.198 nan 8.290 nan 0.000 0.541 91 V N -4.020 115.896 119.914 0.003 0.000 3.113 91 V HA 0.877 4.997 4.120 0.000 0.000 0.316 91 V C 0.854 176.945 176.094 -0.005 0.000 1.125 91 V CA -0.230 62.075 62.300 0.009 0.000 1.026 91 V CB 1.485 33.316 31.823 0.012 0.000 1.080 91 V HN 0.062 nan 8.190 nan 0.000 0.444 92 A N 1.179 124.008 122.820 0.014 0.000 2.044 92 A HA 0.612 4.932 4.320 0.000 0.000 0.213 92 A C 0.702 178.191 177.584 -0.158 0.000 1.169 92 A CA 0.774 52.805 52.037 -0.011 0.000 0.724 92 A CB 0.005 19.104 19.000 0.164 0.000 0.840 92 A HN 1.084 nan 8.150 nan 0.000 0.463 93 V N 0.903 120.718 119.914 -0.165 0.000 2.577 93 V HA 0.461 4.581 4.120 0.000 0.000 0.303 93 V C -1.133 174.885 176.094 -0.127 0.000 1.042 93 V CA -0.333 61.803 62.300 -0.272 0.000 0.872 93 V CB 1.547 33.111 31.823 -0.431 0.000 0.998 93 V HN 0.319 nan 8.190 nan 0.000 0.423 94 I N 3.652 124.159 120.570 -0.105 0.000 2.418 94 I HA 0.666 4.836 4.170 0.000 0.000 0.287 94 I C 0.683 176.794 176.117 -0.009 0.000 1.008 94 I CA -0.282 61.007 61.300 -0.019 0.000 1.104 94 I CB 1.993 40.018 38.000 0.041 0.000 1.264 94 I HN 0.711 nan 8.210 nan 0.000 0.438 95 G N 6.850 115.654 108.800 0.006 0.000 2.356 95 G HA2 0.774 4.734 3.960 0.000 0.000 0.322 95 G HA3 0.774 4.734 3.960 0.000 0.000 0.322 95 G C -0.737 174.169 174.900 0.010 0.000 1.125 95 G CA -0.414 44.695 45.100 0.014 0.000 0.885 95 G HN 0.499 nan 8.290 nan 0.000 0.467 96 I N 1.517 122.092 120.570 0.008 0.000 2.418 96 I HA 0.224 4.394 4.170 0.000 0.000 0.287 96 I C -1.016 175.131 176.117 0.051 0.000 1.008 96 I CA -0.710 60.587 61.300 -0.005 0.000 1.104 96 I CB 2.250 40.206 38.000 -0.075 0.000 1.264 96 I HN 0.385 nan 8.210 nan 0.000 0.438 97 D N 5.466 125.928 120.400 0.103 0.000 2.163 97 D HA 0.261 4.901 4.640 0.000 0.000 0.248 97 D C -0.234 176.168 176.300 0.170 0.000 1.035 97 D CA 0.162 54.225 54.000 0.106 0.000 0.872 97 D CB 0.920 41.776 40.800 0.092 0.000 1.183 97 D HN 0.559 nan 8.370 nan 0.000 0.445 98 E N 1.668 121.906 120.200 0.064 0.000 2.320 98 E HA -0.207 4.143 4.350 0.000 0.000 0.234 98 E C 1.006 177.573 176.600 -0.054 0.000 1.183 98 E CA 0.362 56.750 56.400 -0.021 0.000 0.713 98 E CB -1.499 28.278 29.700 0.129 0.000 1.226 98 E HN 0.696 nan 8.360 nan 0.000 0.382 99 G N 1.700 110.495 108.800 -0.009 0.000 2.485 99 G HA2 -0.376 3.584 3.960 0.000 0.000 0.221 99 G HA3 -0.376 3.584 3.960 0.000 0.000 0.221 99 G C 1.495 176.336 174.900 -0.098 0.000 1.115 99 G CA 1.087 46.237 45.100 0.083 0.000 0.751 99 G HN 0.507 nan 8.290 nan 0.000 0.567 100 Q N -0.238 119.301 119.800 -0.436 0.000 2.234 100 Q HA -0.120 4.220 4.340 0.000 0.000 0.206 100 Q C 1.763 177.349 176.000 -0.690 0.000 0.980 100 Q CA 1.092 56.491 55.803 -0.674 0.000 0.869 100 Q CB -0.663 27.243 28.738 -1.386 0.000 0.912 100 Q HN 0.471 nan 8.270 nan 0.000 0.436 101 F N -0.074 119.479 119.950 -0.661 0.000 2.789 101 F HA 0.248 4.775 4.527 -0.000 0.000 0.300 101 F C 0.228 175.551 175.800 -0.796 0.000 1.132 101 F CA -0.467 56.974 58.000 -0.931 0.000 1.404 101 F CB 0.085 37.939 39.000 -1.910 0.000 1.114 101 F HN -0.133 nan 8.300 nan 0.000 0.584 102 F N 2.191 122.047 119.950 -0.156 0.000 2.371 102 F HA 0.317 4.844 4.527 -0.000 0.000 0.363 102 F C -1.340 174.440 175.800 -0.034 0.000 1.122 102 F CA -2.803 55.157 58.000 -0.067 0.000 1.129 102 F CB 0.462 39.412 39.000 -0.083 0.000 1.173 102 F HN -0.210 nan 8.300 nan 0.000 0.489 103 P HA -0.140 nan 4.420 nan 0.000 0.222 103 P C 0.378 177.743 177.300 0.109 0.000 1.147 103 P CA 1.175 64.340 63.100 0.108 0.000 0.790 103 P CB 0.090 31.847 31.700 0.095 0.000 0.780 104 D N -1.255 119.224 120.400 0.131 0.000 2.491 104 D HA 0.024 4.665 4.640 0.000 0.000 0.228 104 D C 1.442 177.806 176.300 0.105 0.000 1.183 104 D CA -0.708 53.355 54.000 0.105 0.000 0.827 104 D CB -0.901 39.958 40.800 0.098 0.000 0.989 104 D HN 0.036 nan 8.370 nan 0.000 0.494 105 I N 0.280 120.913 120.570 0.105 0.000 2.208 105 I HA -0.279 3.891 4.170 0.000 0.000 0.245 105 I C 1.794 177.976 176.117 0.109 0.000 1.097 105 I CA 1.233 62.585 61.300 0.088 0.000 1.363 105 I CB 0.120 38.170 38.000 0.084 0.000 1.051 105 I HN -0.036 nan 8.210 nan 0.000 0.413 106 V N 0.845 120.808 119.914 0.082 0.000 2.270 106 V HA -0.275 3.845 4.120 0.000 0.000 0.245 106 V C 2.512 178.645 176.094 0.064 0.000 1.043 106 V CA 2.210 64.546 62.300 0.061 0.000 1.014 106 V CB -0.942 30.906 31.823 0.042 0.000 0.645 106 V HN 0.571 nan 8.190 nan 0.000 0.447 107 E N -0.203 120.042 120.200 0.075 0.000 2.085 107 E HA -0.286 4.064 4.350 0.000 0.000 0.194 107 E C 2.175 178.821 176.600 0.077 0.000 0.994 107 E CA 1.882 58.321 56.400 0.064 0.000 0.801 107 E CB -0.225 29.517 29.700 0.070 0.000 0.743 107 E HN 0.568 nan 8.360 nan 0.000 0.453 108 F N 1.076 121.007 119.950 -0.033 0.000 2.113 108 F HA -0.183 4.344 4.527 -0.000 0.000 0.297 108 F C 2.418 178.182 175.800 -0.059 0.000 1.103 108 F CA 1.670 59.638 58.000 -0.054 0.000 1.248 108 F CB -0.525 38.424 39.000 -0.085 0.000 0.999 108 F HN 0.135 nan 8.300 nan 0.000 0.475 109 C N 0.312 119.668 119.300 0.093 0.000 2.429 109 C HA -0.140 4.320 4.460 0.000 0.000 0.277 109 C C 2.662 177.583 174.990 -0.114 0.000 1.262 109 C CA 1.370 60.371 59.018 -0.027 0.000 1.733 109 C CB -1.098 26.678 27.740 0.059 0.000 2.010 109 C HN 0.596 nan 8.230 nan 0.000 0.483 110 E N 1.441 121.601 120.200 -0.067 0.000 2.072 110 E HA -0.095 4.255 4.350 0.000 0.000 0.191 110 E C 2.120 178.653 176.600 -0.112 0.000 0.985 110 E CA 1.644 58.002 56.400 -0.071 0.000 0.801 110 E CB -0.337 29.342 29.700 -0.034 0.000 0.750 110 E HN 0.509 nan 8.360 nan 0.000 0.452 111 A N 0.454 123.187 122.820 -0.145 0.000 1.902 111 A HA -0.178 4.142 4.320 0.000 0.000 0.217 111 A C 2.161 179.607 177.584 -0.230 0.000 1.181 111 A CA 1.907 53.843 52.037 -0.168 0.000 0.623 111 A CB -0.468 18.432 19.000 -0.166 0.000 0.818 111 A HN 0.279 nan 8.150 nan 0.000 0.443 112 M N -0.485 118.895 119.600 -0.366 0.000 2.132 112 M HA -0.060 4.420 4.480 0.000 0.000 0.263 112 M C 2.501 178.668 176.300 -0.221 0.000 1.065 112 M CA 1.594 56.674 55.300 -0.367 0.000 1.122 112 M CB -1.521 30.729 32.600 -0.583 0.000 1.365 112 M HN 0.480 nan 8.290 nan 0.000 0.411 113 A N 0.716 123.427 122.820 -0.181 0.000 1.930 113 A HA -0.130 4.190 4.320 0.000 0.000 0.217 113 A C 1.915 179.439 177.584 -0.099 0.000 1.175 113 A CA 1.469 53.431 52.037 -0.125 0.000 0.627 113 A CB -0.674 18.269 19.000 -0.096 0.000 0.815 113 A HN 0.472 nan 8.150 nan 0.000 0.443 114 N N 0.407 119.049 118.700 -0.096 0.000 2.459 114 N HA -0.002 4.738 4.740 0.000 0.000 0.181 114 N C 1.317 176.784 175.510 -0.073 0.000 1.046 114 N CA 1.096 54.103 53.050 -0.073 0.000 0.904 114 N CB -0.316 38.133 38.487 -0.064 0.000 0.964 114 N HN 0.469 nan 8.380 nan 0.000 0.444 115 A N -0.349 122.415 122.820 -0.094 0.000 2.307 115 A HA 0.474 4.794 4.320 0.000 0.000 0.218 115 A C 1.442 178.981 177.584 -0.074 0.000 1.228 115 A CA 0.557 52.545 52.037 -0.083 0.000 0.857 115 A CB -0.262 18.678 19.000 -0.100 0.000 0.897 115 A HN 0.269 nan 8.150 nan 0.000 0.495 116 G N -0.899 107.856 108.800 -0.075 0.000 2.176 116 G HA2 -0.216 3.744 3.960 0.000 0.000 0.232 116 G HA3 -0.216 3.744 3.960 0.000 0.000 0.232 116 G C 0.152 175.001 174.900 -0.085 0.000 0.986 116 G CA 0.352 45.413 45.100 -0.064 0.000 0.643 116 G HN 0.482 nan 8.290 nan 0.000 0.522 117 K N 1.122 121.452 120.400 -0.115 0.000 2.154 117 K HA 0.629 4.949 4.320 0.000 0.000 0.264 117 K C 0.416 176.911 176.600 -0.176 0.000 1.008 117 K CA 0.084 56.283 56.287 -0.147 0.000 0.937 117 K CB 0.891 33.295 32.500 -0.160 0.000 1.002 117 K HN 0.057 nan 8.250 nan 0.000 0.469 118 T N 1.844 116.248 114.554 -0.251 0.000 2.728 118 T HA 0.319 4.669 4.350 0.000 0.000 0.296 118 T C -0.633 173.933 174.700 -0.223 0.000 0.940 118 T CA -0.612 61.319 62.100 -0.281 0.000 1.013 118 T CB 0.335 68.890 68.868 -0.522 0.000 0.912 118 T HN 0.121 nan 8.240 nan 0.000 0.484 119 V N 5.973 125.803 119.914 -0.139 0.000 2.417 119 V HA 0.518 4.638 4.120 0.000 0.000 0.291 119 V C -0.097 175.969 176.094 -0.046 0.000 1.024 119 V CA -0.815 61.439 62.300 -0.078 0.000 0.861 119 V CB 1.349 33.140 31.823 -0.053 0.000 0.985 119 V HN 0.778 nan 8.190 nan 0.000 0.436 120 I N 5.040 125.595 120.570 -0.024 0.000 2.436 120 I HA 0.557 4.727 4.170 0.000 0.000 0.289 120 I C -0.813 175.310 176.117 0.009 0.000 1.010 120 I CA -0.814 60.485 61.300 -0.001 0.000 1.098 120 I CB 2.106 40.116 38.000 0.016 0.000 1.266 120 I HN 0.268 nan 8.210 nan 0.000 0.434 121 V N 5.243 125.162 119.914 0.008 0.000 2.444 121 V HA 0.630 4.750 4.120 0.000 0.000 0.294 121 V C 0.213 176.305 176.094 -0.004 0.000 1.022 121 V CA -0.604 61.700 62.300 0.006 0.000 0.850 121 V CB 1.620 33.447 31.823 0.006 0.000 0.992 121 V HN 0.825 nan 8.190 nan 0.000 0.426 122 A N 3.989 126.807 122.820 -0.003 0.000 2.290 122 A HA 0.977 5.297 4.320 0.000 0.000 0.310 122 A C 0.096 177.646 177.584 -0.056 0.000 1.202 122 A CA 0.107 52.130 52.037 -0.023 0.000 0.837 122 A CB 1.045 20.039 19.000 -0.011 0.000 1.139 122 A HN 1.668 nan 8.150 nan 0.000 0.509 123 A N 2.049 124.812 122.820 -0.094 0.000 2.605 123 A HA 0.594 4.914 4.320 0.000 0.000 0.294 123 A C -0.895 176.579 177.584 -0.184 0.000 1.062 123 A CA -0.636 51.295 52.037 -0.176 0.000 0.682 123 A CB 0.465 19.360 19.000 -0.175 0.000 1.278 123 A HN 0.827 nan 8.150 nan 0.000 0.410 124 L N 1.995 123.049 121.223 -0.282 0.000 2.453 124 L HA 0.151 4.491 4.340 0.000 0.000 0.272 124 L C 1.237 178.044 176.870 -0.105 0.000 1.182 124 L CA -0.295 54.432 54.840 -0.187 0.000 0.858 124 L CB 0.576 42.520 42.059 -0.193 0.000 1.120 124 L HN 0.976 nan 8.230 nan 0.000 0.474 125 D N 1.039 121.422 120.400 -0.027 0.000 2.213 125 D HA 0.008 4.648 4.640 0.000 0.000 0.205 125 D C 0.694 177.037 176.300 0.071 0.000 0.961 125 D CA 0.483 54.488 54.000 0.009 0.000 0.853 125 D CB 0.231 41.032 40.800 0.001 0.000 0.967 125 D HN 0.508 nan 8.370 nan 0.000 0.496 126 G N 0.118 108.979 108.800 0.102 0.000 2.571 126 G HA2 0.484 4.444 3.960 0.000 0.000 0.304 126 G HA3 0.484 4.444 3.960 0.000 0.000 0.304 126 G C -0.063 174.907 174.900 0.118 0.000 1.314 126 G CA -0.280 44.868 45.100 0.081 0.000 0.975 126 G HN 0.183 nan 8.290 nan 0.000 0.485 127 T N -1.163 113.331 114.554 -0.099 0.000 2.729 127 T HA 0.276 4.626 4.350 0.000 0.000 0.298 127 T C 1.538 176.227 174.700 -0.018 0.000 1.013 127 T CA 0.232 62.189 62.100 -0.238 0.000 0.957 127 T CB 0.395 68.956 68.868 -0.513 0.000 1.130 127 T HN 0.975 nan 8.240 nan 0.000 0.526 128 F N -0.137 119.820 119.950 0.012 0.000 2.373 128 F HA 0.051 4.578 4.527 -0.000 0.000 0.300 128 F C 1.962 177.856 175.800 0.157 0.000 1.080 128 F CA 0.657 58.748 58.000 0.152 0.000 1.417 128 F CB -1.120 38.006 39.000 0.210 0.000 1.070 128 F HN 0.517 nan 8.300 nan 0.000 0.546 129 Q N 0.416 119.783 119.800 -0.722 0.000 2.280 129 Q HA 0.210 4.550 4.340 0.000 0.000 0.201 129 Q C -0.042 175.799 176.000 -0.264 0.000 0.890 129 Q CA -0.197 55.308 55.803 -0.497 0.000 0.947 129 Q CB 0.060 28.390 28.738 -0.681 0.000 1.081 129 Q HN 0.426 nan 8.270 nan 0.000 0.502 130 R N 0.873 121.228 120.500 -0.241 0.000 3.416 130 R HA -0.179 4.161 4.340 0.000 0.000 0.263 130 R C -0.827 175.366 176.300 -0.179 0.000 1.053 130 R CA 0.759 56.713 56.100 -0.244 0.000 0.705 130 R CB -1.554 28.463 30.300 -0.473 0.000 1.124 130 R HN 0.153 nan 8.270 nan 0.000 0.444 131 K N 0.157 120.449 120.400 -0.180 0.000 2.221 131 K HA 0.423 4.743 4.320 0.000 0.000 0.243 131 K C -2.474 174.065 176.600 -0.102 0.000 0.968 131 K CA -2.344 53.859 56.287 -0.141 0.000 0.846 131 K CB 1.398 33.793 32.500 -0.174 0.000 1.141 131 K HN -0.252 nan 8.250 nan 0.000 0.434 132 P HA -0.094 nan 4.420 nan 0.000 0.262 132 P C -0.925 176.383 177.300 0.013 0.000 1.182 132 P CA 0.225 63.321 63.100 -0.007 0.000 0.761 132 P CB 0.183 31.880 31.700 -0.005 0.000 0.795 133 F N 4.578 124.472 119.950 -0.094 0.000 2.368 133 F HA 0.453 4.980 4.527 -0.000 0.000 0.362 133 F C 1.275 176.997 175.800 -0.129 0.000 1.137 133 F CA 0.395 58.317 58.000 -0.130 0.000 1.161 133 F CB -0.654 38.229 39.000 -0.195 0.000 1.265 133 F HN 0.662 nan 8.300 nan 0.000 0.530 134 G N 4.135 113.078 108.800 0.239 0.000 2.574 134 G HA2 -0.225 3.735 3.960 0.000 0.000 0.286 134 G HA3 -0.225 3.735 3.960 0.000 0.000 0.286 134 G C 0.673 175.615 174.900 0.070 0.000 1.212 134 G CA 0.208 45.393 45.100 0.141 0.000 0.979 134 G HN 1.331 nan 8.290 nan 0.000 0.557 135 A N -1.024 121.823 122.820 0.046 0.000 2.345 135 A HA 0.575 4.895 4.320 0.000 0.000 0.225 135 A C 2.126 179.722 177.584 0.020 0.000 1.243 135 A CA 1.297 53.354 52.037 0.033 0.000 0.875 135 A CB -0.089 18.935 19.000 0.039 0.000 0.929 135 A HN 1.361 nan 8.150 nan 0.000 0.502 136 I N -0.129 120.446 120.570 0.007 0.000 2.264 136 I HA -0.225 3.945 4.170 0.000 0.000 0.248 136 I C 1.927 178.042 176.117 -0.003 0.000 1.111 136 I CA 1.517 62.809 61.300 -0.013 0.000 1.382 136 I CB -0.055 37.911 38.000 -0.057 0.000 1.060 136 I HN 0.389 nan 8.210 nan 0.000 0.418 137 L N 0.229 121.455 121.223 0.005 0.000 2.376 137 L HA -0.104 4.236 4.340 0.000 0.000 0.219 137 L C 1.814 178.687 176.870 0.004 0.000 1.133 137 L CA 0.438 55.279 54.840 0.003 0.000 0.816 137 L CB -0.879 41.183 42.059 0.005 0.000 0.933 137 L HN 0.290 nan 8.230 nan 0.000 0.449 138 N N 0.469 119.174 118.700 0.008 0.000 2.443 138 N HA -0.126 4.614 4.740 0.000 0.000 0.184 138 N C 1.809 177.324 175.510 0.008 0.000 1.037 138 N CA 1.016 54.072 53.050 0.009 0.000 0.896 138 N CB -0.068 38.427 38.487 0.014 0.000 0.959 138 N HN 0.416 nan 8.380 nan 0.000 0.442 139 L N 0.074 121.302 121.223 0.007 0.000 2.217 139 L HA -0.051 4.289 4.340 0.000 0.000 0.211 139 L C 2.088 178.958 176.870 0.000 0.000 1.107 139 L CA 0.345 55.188 54.840 0.005 0.000 0.783 139 L CB -0.215 41.847 42.059 0.005 0.000 0.919 139 L HN -0.055 nan 8.230 nan 0.000 0.442 140 V N 0.643 120.556 119.914 -0.001 0.000 2.287 140 V HA -0.174 3.946 4.120 0.000 0.000 0.248 140 V C -0.199 175.893 176.094 -0.002 0.000 1.053 140 V CA 1.959 64.258 62.300 -0.002 0.000 1.027 140 V CB -1.586 30.236 31.823 -0.002 0.000 0.646 140 V HN 0.377 nan 8.190 nan 0.000 0.447 141 P HA -0.056 nan 4.420 nan 0.000 0.225 141 P C 1.475 178.773 177.300 -0.004 0.000 1.148 141 P CA 1.167 64.266 63.100 -0.002 0.000 0.779 141 P CB -0.063 31.636 31.700 -0.001 0.000 0.780 142 L N -2.318 118.903 121.223 -0.004 0.000 2.529 142 L HA 0.224 4.564 4.340 0.000 0.000 0.223 142 L C 1.110 177.974 176.870 -0.010 0.000 1.113 142 L CA -0.285 54.551 54.840 -0.008 0.000 0.861 142 L CB -0.330 41.725 42.059 -0.007 0.000 1.012 142 L HN -0.139 nan 8.230 nan 0.000 0.461 143 A N -0.191 122.624 122.820 -0.008 0.000 2.306 143 A HA 0.357 4.677 4.320 0.000 0.000 0.314 143 A C 0.646 178.225 177.584 -0.008 0.000 1.164 143 A CA -0.436 51.596 52.037 -0.009 0.000 0.822 143 A CB 0.984 19.980 19.000 -0.007 0.000 1.130 143 A HN 0.118 nan 8.150 nan 0.000 0.496 144 E N 0.519 120.714 120.200 -0.009 0.000 2.152 144 E HA 0.012 4.362 4.350 0.000 0.000 0.192 144 E C 0.519 177.118 176.600 -0.001 0.000 0.983 144 E CA 1.481 57.878 56.400 -0.005 0.000 0.818 144 E CB 0.225 29.922 29.700 -0.006 0.000 0.758 144 E HN 0.509 nan 8.360 nan 0.000 0.467 145 S N -0.344 115.355 115.700 -0.001 0.000 2.575 145 S HA 0.552 5.022 4.470 0.000 0.000 0.278 145 S C -1.474 173.126 174.600 -0.001 0.000 1.139 145 S CA -0.825 57.376 58.200 0.002 0.000 0.954 145 S CB 1.172 64.376 63.200 0.007 0.000 1.054 145 S HN -0.118 nan 8.310 nan 0.000 0.483 146 V N 4.933 124.846 119.914 -0.002 0.000 2.623 146 V HA 0.720 4.840 4.120 0.000 0.000 0.304 146 V C -0.354 175.737 176.094 -0.006 0.000 1.054 146 V CA -0.608 61.689 62.300 -0.005 0.000 0.882 146 V CB 1.611 33.431 31.823 -0.006 0.000 1.002 146 V HN 0.957 nan 8.190 nan 0.000 0.424 147 V N 1.802 121.711 119.914 -0.008 0.000 2.962 147 V HA 0.773 4.893 4.120 0.000 0.000 0.313 147 V C -0.799 175.285 176.094 -0.017 0.000 1.099 147 V CA -0.995 61.298 62.300 -0.010 0.000 0.971 147 V CB 2.132 33.950 31.823 -0.008 0.000 1.028 147 V HN 0.849 nan 8.190 nan 0.000 0.430 148 K N 3.319 123.707 120.400 -0.020 0.000 2.450 148 K HA 0.650 4.970 4.320 0.000 0.000 0.257 148 K C -1.033 175.547 176.600 -0.034 0.000 0.953 148 K CA -0.717 55.552 56.287 -0.030 0.000 0.844 148 K CB 1.435 33.914 32.500 -0.034 0.000 1.103 148 K HN 0.865 nan 8.250 nan 0.000 0.429 149 L N 2.624 123.827 121.223 -0.034 0.000 2.439 149 L HA 0.364 4.704 4.340 0.000 0.000 0.261 149 L C 0.708 177.553 176.870 -0.042 0.000 1.153 149 L CA -0.547 54.276 54.840 -0.029 0.000 0.808 149 L CB 1.236 43.283 42.059 -0.019 0.000 1.126 149 L HN 0.744 nan 8.230 nan 0.000 0.460 150 T N -1.300 113.235 114.554 -0.031 0.000 2.940 150 T HA 0.798 5.148 4.350 0.000 0.000 0.288 150 T C -0.292 174.407 174.700 -0.003 0.000 1.033 150 T CA -0.728 61.349 62.100 -0.038 0.000 1.033 150 T CB 2.124 70.970 68.868 -0.038 0.000 1.079 150 T HN 0.700 nan 8.240 nan 0.000 0.496 151 A N 1.267 124.093 122.820 0.010 0.000 2.373 151 A HA 0.839 5.159 4.320 0.000 0.000 0.291 151 A C -0.420 177.195 177.584 0.053 0.000 1.171 151 A CA -0.898 51.175 52.037 0.061 0.000 0.922 151 A CB 0.961 20.036 19.000 0.124 0.000 1.400 151 A HN 0.830 nan 8.150 nan 0.000 0.474 152 V N -0.003 119.955 119.914 0.074 0.000 2.427 152 V HA 0.269 4.389 4.120 0.000 0.000 0.286 152 V C 0.339 176.469 176.094 0.060 0.000 1.034 152 V CA -0.690 61.655 62.300 0.075 0.000 0.893 152 V CB 1.015 32.897 31.823 0.097 0.000 0.982 152 V HN 0.950 nan 8.190 nan 0.000 0.452 153 C N 6.500 125.819 119.300 0.031 0.000 2.648 153 C HA 0.191 4.651 4.460 0.000 0.000 0.415 153 C C 1.712 176.606 174.990 -0.161 0.000 1.366 153 C CA -0.107 58.893 59.018 -0.030 0.000 1.756 153 C CB -0.819 26.890 27.740 -0.051 0.000 2.549 153 C HN 0.968 nan 8.230 nan 0.000 0.597 154 M N 3.373 122.874 119.600 -0.165 0.000 2.618 154 M HA 0.042 4.522 4.480 0.000 0.000 0.240 154 M C 1.598 177.643 176.300 -0.424 0.000 1.123 154 M CA 1.178 56.307 55.300 -0.284 0.000 1.060 154 M CB -0.059 32.264 32.600 -0.462 0.000 1.535 154 M HN 0.790 nan 8.290 nan 0.000 0.507 155 E N -1.179 118.755 120.200 -0.443 0.000 2.421 155 E HA 0.001 4.351 4.350 0.000 0.000 0.209 155 E C 1.504 177.732 176.600 -0.621 0.000 0.871 155 E CA 0.457 56.629 56.400 -0.380 0.000 1.064 155 E CB 0.711 30.361 29.700 -0.082 0.000 1.075 155 E HN 0.656 nan 8.360 nan 0.000 0.513 156 C N -1.510 117.367 119.300 -0.705 0.000 3.882 156 C HA 0.376 4.836 4.460 0.000 0.000 0.340 156 C C 0.350 175.125 174.990 -0.358 0.000 1.563 156 C CA -0.574 58.150 59.018 -0.491 0.000 1.870 156 C CB -0.744 26.913 27.740 -0.139 0.000 2.795 156 C HN 0.421 nan 8.230 nan 0.000 0.692 157 F N 0.689 120.653 119.950 0.023 0.000 2.914 157 F HA -0.173 4.354 4.527 0.000 0.000 0.304 157 F C 0.908 176.718 175.800 0.017 0.000 0.712 157 F CA 1.068 59.075 58.000 0.011 0.000 1.211 157 F CB -2.380 36.622 39.000 0.002 0.000 1.515 157 F HN 0.419 nan 8.300 nan 0.000 0.350 158 R N 0.691 121.245 120.500 0.090 0.000 2.668 158 R HA 0.400 4.740 4.340 0.000 0.000 0.268 158 R C 0.686 177.018 176.300 0.054 0.000 1.232 158 R CA -0.768 55.375 56.100 0.073 0.000 1.166 158 R CB 0.340 30.672 30.300 0.054 0.000 1.179 158 R HN 0.260 nan 8.270 nan 0.000 0.606 159 E N -0.099 120.123 120.200 0.037 0.000 2.373 159 E HA 0.217 4.567 4.350 0.000 0.000 0.267 159 E C -0.943 175.653 176.600 -0.006 0.000 1.032 159 E CA -0.177 56.233 56.400 0.015 0.000 0.889 159 E CB 1.179 30.879 29.700 0.001 0.000 0.984 159 E HN 0.477 nan 8.360 nan 0.000 0.425 160 A N 1.624 124.429 122.820 -0.025 0.000 2.343 160 A HA 0.604 4.924 4.320 0.000 0.000 0.316 160 A C 0.045 177.519 177.584 -0.182 0.000 1.104 160 A CA -0.280 51.722 52.037 -0.058 0.000 0.768 160 A CB 1.579 20.594 19.000 0.024 0.000 1.213 160 A HN 0.640 nan 8.150 nan 0.000 0.456 161 A N 1.495 124.034 122.820 -0.468 0.000 2.469 161 A HA 0.600 4.920 4.320 0.000 0.000 0.245 161 A C -0.172 176.962 177.584 -0.749 0.000 1.221 161 A CA 0.388 52.009 52.037 -0.694 0.000 0.946 161 A CB 0.177 18.582 19.000 -0.993 0.000 1.049 161 A HN 0.731 nan 8.150 nan 0.000 0.529 162 Y N -1.400 118.908 120.300 0.013 0.000 2.633 162 Y HA 0.668 5.218 4.550 0.000 0.000 0.339 162 Y C 0.056 176.020 175.900 0.107 0.000 1.045 162 Y CA -1.389 56.711 58.100 -0.000 0.000 1.098 162 Y CB 1.142 39.528 38.460 -0.122 0.000 1.296 162 Y HN -0.129 nan 8.280 nan 0.000 0.494 163 T N 1.266 116.013 114.554 0.322 0.000 2.812 163 T HA 0.382 4.732 4.350 0.000 0.000 0.282 163 T C -0.970 174.005 174.700 0.459 0.000 0.990 163 T CA -1.029 61.270 62.100 0.331 0.000 0.960 163 T CB 1.113 70.095 68.868 0.190 0.000 0.948 163 T HN 0.456 nan 8.240 nan 0.000 0.438 164 K N 2.518 123.180 120.400 0.437 0.000 2.185 164 K HA 0.449 4.769 4.320 0.000 0.000 0.269 164 K C 0.015 176.800 176.600 0.308 0.000 0.987 164 K CA -0.882 55.587 56.287 0.303 0.000 0.865 164 K CB 1.112 33.678 32.500 0.110 0.000 1.090 164 K HN 0.476 nan 8.250 nan 0.000 0.450 165 R N 4.984 125.630 120.500 0.242 0.000 2.340 165 R HA 0.136 4.476 4.340 0.000 0.000 0.300 165 R C 0.489 176.687 176.300 -0.169 0.000 1.069 165 R CA -0.168 55.898 56.100 -0.056 0.000 0.984 165 R CB 0.485 30.657 30.300 -0.214 0.000 1.003 165 R HN 0.798 nan 8.270 nan 0.000 0.459 166 L N 3.088 124.151 121.223 -0.267 0.000 2.162 166 L HA 0.171 4.511 4.340 0.000 0.000 0.205 166 L C 1.516 178.262 176.870 -0.208 0.000 1.086 166 L CA 0.758 55.450 54.840 -0.246 0.000 0.778 166 L CB -0.398 41.503 42.059 -0.263 0.000 0.928 166 L HN 0.789 nan 8.230 nan 0.000 0.446 167 G N -0.436 108.222 108.800 -0.237 0.000 2.510 167 G HA2 0.267 4.227 3.960 0.000 0.000 0.280 167 G HA3 0.267 4.227 3.960 0.000 0.000 0.280 167 G C 0.740 175.535 174.900 -0.175 0.000 1.386 167 G CA 0.482 45.469 45.100 -0.189 0.000 1.047 167 G HN 0.190 nan 8.290 nan 0.000 0.527 168 T N -2.174 112.295 114.554 -0.142 0.000 3.054 168 T HA 0.236 4.586 4.350 0.000 0.000 0.255 168 T C 0.351 174.979 174.700 -0.119 0.000 1.035 168 T CA -0.133 61.903 62.100 -0.107 0.000 0.941 168 T CB 0.078 68.905 68.868 -0.068 0.000 1.026 168 T HN 0.408 nan 8.240 nan 0.000 0.533 169 E N 1.777 121.876 120.200 -0.170 0.000 2.534 169 E HA 0.106 4.456 4.350 0.000 0.000 0.264 169 E C 1.033 177.518 176.600 -0.191 0.000 0.981 169 E CA 0.110 56.410 56.400 -0.167 0.000 0.948 169 E CB 0.564 30.146 29.700 -0.196 0.000 0.934 169 E HN 0.058 nan 8.360 nan 0.000 0.459 170 K N 1.902 122.256 120.400 -0.077 0.000 2.367 170 K HA 0.007 4.327 4.320 0.000 0.000 0.195 170 K C 0.069 176.731 176.600 0.104 0.000 1.060 170 K CA 0.229 56.541 56.287 0.041 0.000 1.022 170 K CB 0.386 32.922 32.500 0.061 0.000 0.894 170 K HN 0.623 nan 8.250 nan 0.000 0.540 171 E N 1.104 121.318 120.200 0.023 0.000 2.373 171 E HA 0.056 4.406 4.350 0.000 0.000 0.263 171 E C 1.144 177.813 176.600 0.115 0.000 1.073 171 E CA -0.172 56.272 56.400 0.074 0.000 0.894 171 E CB 1.275 31.003 29.700 0.046 0.000 1.008 171 E HN -0.336 nan 8.360 nan 0.000 0.420 172 V N 1.157 121.173 119.914 0.171 0.000 2.237 172 V HA -0.216 3.904 4.120 0.000 0.000 0.245 172 V C 1.382 177.599 176.094 0.205 0.000 1.046 172 V CA 2.043 64.457 62.300 0.189 0.000 1.007 172 V CB -0.609 31.223 31.823 0.016 0.000 0.638 172 V HN 0.796 nan 8.190 nan 0.000 0.445 173 E N 0.748 121.092 120.200 0.240 0.000 2.003 173 E HA 0.312 4.662 4.350 0.000 0.000 0.279 173 E C -1.402 175.313 176.600 0.192 0.000 1.132 173 E CA -0.105 56.495 56.400 0.333 0.000 0.888 173 E CB 0.618 30.500 29.700 0.303 0.000 1.056 173 E HN 0.255 nan 8.360 nan 0.000 0.399 174 V N 6.876 126.930 119.914 0.234 0.000 2.419 174 V HA 0.214 4.334 4.120 0.000 0.000 0.287 174 V C -0.146 176.104 176.094 0.260 0.000 1.017 174 V CA -0.927 61.469 62.300 0.159 0.000 0.844 174 V CB 1.056 32.910 31.823 0.052 0.000 1.011 174 V HN 0.657 nan 8.190 nan 0.000 0.429 175 I N 3.943 124.606 120.570 0.155 0.000 2.588 175 I HA 0.683 4.853 4.170 0.000 0.000 0.283 175 I C 0.950 177.185 176.117 0.198 0.000 1.119 175 I CA 0.824 62.214 61.300 0.150 0.000 1.419 175 I CB 0.636 38.653 38.000 0.029 0.000 1.394 175 I HN 0.822 nan 8.210 nan 0.000 0.562 176 G N 3.446 112.403 108.800 0.261 0.000 2.325 176 G HA2 0.507 4.467 3.960 0.000 0.000 0.297 176 G HA3 0.507 4.467 3.960 0.000 0.000 0.297 176 G C -0.615 174.495 174.900 0.349 0.000 1.448 176 G CA -0.182 45.084 45.100 0.277 0.000 0.838 176 G HN 0.873 nan 8.290 nan 0.000 0.579 177 G N -0.928 108.071 108.800 0.332 0.000 3.194 177 G HA2 0.675 4.635 3.960 0.000 0.000 0.160 177 G HA3 0.675 4.635 3.960 0.000 0.000 0.160 177 G C 1.518 176.771 174.900 0.588 0.000 1.267 177 G CA 0.773 46.137 45.100 0.440 0.000 0.962 177 G HN 1.699 nan 8.290 nan 0.000 0.612 178 A N 0.313 123.414 122.820 0.468 0.000 2.121 178 A HA 0.012 4.332 4.320 0.000 0.000 0.218 178 A C 1.874 179.590 177.584 0.220 0.000 1.154 178 A CA 2.149 54.328 52.037 0.236 0.000 0.679 178 A CB -0.563 18.345 19.000 -0.154 0.000 0.795 178 A HN 0.595 nan 8.150 nan 0.000 0.458 179 D N -0.209 120.299 120.400 0.180 0.000 2.269 179 D HA -0.130 4.510 4.640 0.000 0.000 0.208 179 D C 1.398 177.740 176.300 0.070 0.000 0.963 179 D CA 1.188 55.256 54.000 0.113 0.000 0.864 179 D CB -0.206 40.640 40.800 0.076 0.000 0.936 179 D HN 0.493 nan 8.370 nan 0.000 0.505 180 K N -1.531 118.925 120.400 0.092 0.000 2.391 180 K HA 0.136 4.456 4.320 0.000 0.000 0.197 180 K C -0.390 176.015 176.600 -0.324 0.000 1.087 180 K CA 0.009 56.204 56.287 -0.153 0.000 1.012 180 K CB 1.085 33.449 32.500 -0.227 0.000 0.925 180 K HN 0.098 nan 8.250 nan 0.000 0.547 181 Y N -0.346 120.100 120.300 0.243 0.000 2.534 181 Y HA 0.340 4.890 4.550 -0.000 0.000 0.345 181 Y C -0.460 175.787 175.900 0.579 0.000 1.031 181 Y CA -0.974 57.319 58.100 0.322 0.000 1.022 181 Y CB 1.700 40.351 38.460 0.318 0.000 1.292 181 Y HN -0.084 nan 8.280 nan 0.000 0.459 182 H N 0.282 119.617 119.070 0.442 0.000 2.495 182 H HA 0.439 4.995 4.556 0.000 0.000 0.348 182 H C -0.722 174.858 175.328 0.420 0.000 1.113 182 H CA -1.144 55.105 56.048 0.336 0.000 1.195 182 H CB 1.893 31.740 29.762 0.143 0.000 1.521 182 H HN 0.696 nan 8.280 nan 0.000 0.509 183 S N 2.285 118.315 115.700 0.550 0.000 2.533 183 S HA 0.331 4.801 4.470 0.000 0.000 0.282 183 S C 0.320 175.065 174.600 0.242 0.000 1.304 183 S CA -0.733 57.698 58.200 0.385 0.000 1.063 183 S CB 0.535 63.959 63.200 0.372 0.000 0.881 183 S HN 0.450 nan 8.310 nan 0.000 0.493 184 V N -0.472 119.584 119.914 0.237 0.000 3.114 184 V HA 0.769 4.889 4.120 0.000 0.000 0.308 184 V C 0.433 176.652 176.094 0.209 0.000 1.168 184 V CA -1.284 61.140 62.300 0.206 0.000 1.015 184 V CB 0.589 32.568 31.823 0.260 0.000 1.050 184 V HN 1.288 nan 8.190 nan 0.000 0.433 185 C N 2.041 121.446 119.300 0.174 0.000 2.480 185 C HA 0.596 5.056 4.460 0.000 0.000 0.344 185 C C 1.988 177.198 174.990 0.367 0.000 1.380 185 C CA 0.113 59.253 59.018 0.203 0.000 2.386 185 C CB 0.735 28.547 27.740 0.121 0.000 2.210 185 C HN 1.229 nan 8.230 nan 0.000 0.640 186 R N -0.281 120.468 120.500 0.415 0.000 2.073 186 R HA -0.066 4.274 4.340 0.000 0.000 0.234 186 R C 2.086 178.586 176.300 0.333 0.000 1.134 186 R CA 1.797 58.114 56.100 0.361 0.000 0.952 186 R CB -0.456 30.048 30.300 0.340 0.000 0.850 186 R HN 0.870 nan 8.270 nan 0.000 0.433 187 L N 0.045 121.421 121.223 0.256 0.000 2.012 187 L HA -0.265 4.075 4.340 0.000 0.000 0.210 187 L C 2.710 179.697 176.870 0.195 0.000 1.073 187 L CA 1.377 56.349 54.840 0.219 0.000 0.748 187 L CB -0.424 41.718 42.059 0.138 0.000 0.891 187 L HN 0.430 nan 8.230 nan 0.000 0.431 188 C N -1.660 117.732 119.300 0.154 0.000 2.446 188 C HA -0.173 4.287 4.460 0.000 0.000 0.279 188 C C 2.671 177.712 174.990 0.085 0.000 1.366 188 C CA -0.040 59.038 59.018 0.101 0.000 1.763 188 C CB -0.882 26.898 27.740 0.068 0.000 1.929 188 C HN 0.505 nan 8.230 nan 0.000 0.509 189 Y N 0.454 120.737 120.300 -0.027 0.000 2.165 189 Y HA -0.168 4.382 4.550 -0.000 0.000 0.286 189 Y C 1.796 177.507 175.900 -0.316 0.000 1.155 189 Y CA 1.760 59.732 58.100 -0.212 0.000 1.164 189 Y CB -0.334 37.870 38.460 -0.427 0.000 0.978 189 Y HN 0.312 nan 8.280 nan 0.000 0.513 190 F N 1.046 121.064 119.950 0.113 0.000 2.797 190 F HA 0.159 4.686 4.527 -0.000 0.000 0.302 190 F C 0.644 176.434 175.800 -0.017 0.000 1.130 190 F CA 0.838 58.861 58.000 0.040 0.000 1.387 190 F CB -0.398 38.656 39.000 0.090 0.000 1.107 190 F HN 0.019 nan 8.300 nan 0.000 0.577 191 K N 0.000 120.456 120.400 0.094 0.000 2.780 191 K HA 0.000 4.320 4.320 0.000 0.000 0.191 191 K CA 0.000 56.306 56.287 0.031 0.000 0.838 191 K CB 0.000 32.504 32.500 0.007 0.000 1.064 191 K HN 0.000 nan 8.250 nan 0.000 0.543