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 1kn1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQDAITSVIN SSDVQGKYLD SSAIEKLKGY FQTGELRVRA ATTIAANAAN DATA SEQUENCE IIKEAVAKSL LYXSDITRPG GNXXMYTTRR YAACIRDLDY YLRYATYAML DATA SEQUENCE AGDPSILDER VLNGLKETYN SLGVPIGATI QAIQAMKEVT SGLVGPDAGK DATA SEQUENCE XXXXXXXXXX EMGLYFDYIC SGLS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.265 176.300 -0.058 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 2 Q N 2.281 122.041 119.800 -0.066 0.000 2.359 2 Q HA 0.707 5.047 4.340 0.001 0.000 0.274 2 Q C -1.225 174.706 176.000 -0.115 0.000 1.074 2 Q CA -0.871 54.879 55.803 -0.089 0.000 0.810 2 Q CB 2.810 31.500 28.738 -0.079 0.000 1.342 2 Q HN 0.585 nan 8.270 nan 0.000 0.427 3 D N 1.563 121.869 120.400 -0.156 0.000 2.506 3 D HA 0.323 4.964 4.640 0.001 0.000 0.272 3 D C 0.781 176.930 176.300 -0.251 0.000 1.214 3 D CA -0.126 53.746 54.000 -0.214 0.000 1.067 3 D CB 0.644 41.282 40.800 -0.270 0.000 1.117 3 D HN 0.592 nan 8.370 nan 0.000 0.578 4 A N -0.097 122.513 122.820 -0.350 0.000 1.940 4 A HA -0.134 4.187 4.320 0.001 0.000 0.219 4 A C 2.395 179.788 177.584 -0.318 0.000 1.176 4 A CA 1.383 53.234 52.037 -0.310 0.000 0.631 4 A CB -0.949 17.848 19.000 -0.337 0.000 0.814 4 A HN 0.606 nan 8.150 nan 0.000 0.446 5 I N 0.041 120.349 120.570 -0.437 0.000 2.163 5 I HA -0.227 3.944 4.170 0.001 0.000 0.240 5 I C 2.777 178.779 176.117 -0.191 0.000 1.081 5 I CA 1.897 63.004 61.300 -0.321 0.000 1.353 5 I CB -0.548 37.242 38.000 -0.352 0.000 1.054 5 I HN 0.503 nan 8.210 nan 0.000 0.407 6 T N -2.689 111.762 114.554 -0.172 0.000 2.995 6 T HA -0.104 4.247 4.350 0.001 0.000 0.269 6 T C 1.949 176.590 174.700 -0.099 0.000 1.091 6 T CA 1.123 63.154 62.100 -0.115 0.000 1.128 6 T CB -0.274 68.532 68.868 -0.104 0.000 0.891 6 T HN 0.191 nan 8.240 nan 0.000 0.492 7 S N 0.613 116.246 115.700 -0.111 0.000 2.370 7 S HA -0.096 4.374 4.470 0.001 0.000 0.226 7 S C 2.010 176.570 174.600 -0.067 0.000 1.033 7 S CA 1.244 59.394 58.200 -0.083 0.000 1.011 7 S CB -0.591 62.556 63.200 -0.088 0.000 0.852 7 S HN 0.438 nan 8.310 nan 0.000 0.457 8 V N 1.861 121.730 119.914 -0.075 0.000 2.323 8 V HA -0.089 4.032 4.120 0.001 0.000 0.244 8 V C 2.212 178.281 176.094 -0.043 0.000 1.041 8 V CA 1.638 63.907 62.300 -0.052 0.000 1.025 8 V CB -0.586 31.205 31.823 -0.053 0.000 0.656 8 V HN 0.492 nan 8.190 nan 0.000 0.451 9 I N 0.761 121.300 120.570 -0.052 0.000 2.194 9 I HA -0.314 3.857 4.170 0.001 0.000 0.246 9 I C 2.174 178.262 176.117 -0.048 0.000 1.093 9 I CA 2.178 63.450 61.300 -0.048 0.000 1.355 9 I CB -0.526 37.442 38.000 -0.053 0.000 1.046 9 I HN 0.454 nan 8.210 nan 0.000 0.413 10 N N -0.028 118.644 118.700 -0.048 0.000 2.207 10 N HA -0.111 4.629 4.740 0.001 0.000 0.182 10 N C 1.848 177.337 175.510 -0.035 0.000 1.020 10 N CA 1.238 54.263 53.050 -0.042 0.000 0.858 10 N CB -0.038 38.424 38.487 -0.041 0.000 0.991 10 N HN 0.114 nan 8.380 nan 0.000 0.427 11 S N 0.208 115.890 115.700 -0.031 0.000 2.420 11 S HA -0.117 4.353 4.470 0.001 0.000 0.237 11 S C 1.939 176.528 174.600 -0.019 0.000 1.023 11 S CA 0.992 59.178 58.200 -0.022 0.000 0.991 11 S CB -0.223 62.964 63.200 -0.020 0.000 0.792 11 S HN 0.284 nan 8.310 nan 0.000 0.488 12 S N 1.311 116.997 115.700 -0.023 0.000 2.357 12 S HA -0.097 4.373 4.470 0.001 0.000 0.221 12 S C 1.692 176.273 174.600 -0.032 0.000 1.031 12 S CA 1.173 59.360 58.200 -0.022 0.000 0.982 12 S CB -0.474 62.710 63.200 -0.027 0.000 0.853 12 S HN 0.599 nan 8.310 nan 0.000 0.458 13 D N 1.358 121.731 120.400 -0.044 0.000 2.178 13 D HA -0.107 4.534 4.640 0.001 0.000 0.201 13 D C 1.766 178.045 176.300 -0.035 0.000 0.980 13 D CA 1.192 55.162 54.000 -0.050 0.000 0.842 13 D CB -0.061 40.706 40.800 -0.054 0.000 0.948 13 D HN 0.312 nan 8.370 nan 0.000 0.472 14 V N -2.013 117.886 119.914 -0.026 0.000 3.444 14 V HA -0.033 4.087 4.120 0.001 0.000 0.271 14 V C 1.343 177.430 176.094 -0.012 0.000 1.188 14 V CA 1.029 63.318 62.300 -0.019 0.000 1.168 14 V CB -0.579 31.234 31.823 -0.016 0.000 0.810 14 V HN 0.200 nan 8.190 nan 0.000 0.500 15 Q N 0.605 120.398 119.800 -0.012 0.000 2.246 15 Q HA 0.365 4.705 4.340 0.001 0.000 0.222 15 Q C 1.564 177.565 176.000 0.001 0.000 0.851 15 Q CA 0.382 56.184 55.803 -0.002 0.000 0.945 15 Q CB 1.063 29.803 28.738 0.003 0.000 1.122 15 Q HN 0.807 nan 8.270 nan 0.000 0.508 16 G N 2.410 111.203 108.800 -0.013 0.000 2.198 16 G HA2 -0.293 3.667 3.960 0.001 0.000 0.260 16 G HA3 -0.293 3.667 3.960 0.001 0.000 0.260 16 G C -0.246 174.654 174.900 -0.001 0.000 1.025 16 G CA 0.404 45.493 45.100 -0.019 0.000 0.769 16 G HN 0.130 nan 8.290 nan 0.000 0.507 17 K N -0.409 119.992 120.400 0.001 0.000 2.185 17 K HA 0.494 4.815 4.320 0.001 0.000 0.269 17 K C 0.177 176.791 176.600 0.024 0.000 0.987 17 K CA -0.886 55.433 56.287 0.054 0.000 0.865 17 K CB 1.127 33.659 32.500 0.054 0.000 1.090 17 K HN 0.168 nan 8.250 nan 0.000 0.450 18 Y N 1.309 121.611 120.300 0.003 0.000 2.546 18 Y HA -0.072 4.479 4.550 0.002 0.000 0.351 18 Y C 0.808 176.712 175.900 0.007 0.000 1.266 18 Y CA 0.120 58.223 58.100 0.005 0.000 1.487 18 Y CB 0.306 38.769 38.460 0.006 0.000 1.365 18 Y HN 0.333 nan 8.280 nan 0.000 0.642 19 L N 4.024 125.345 121.223 0.164 0.000 2.385 19 L HA 0.115 4.456 4.340 0.001 0.000 0.281 19 L C 0.177 177.107 176.870 0.100 0.000 1.106 19 L CA -0.463 54.435 54.840 0.097 0.000 0.856 19 L CB -0.283 41.823 42.059 0.078 0.000 1.186 19 L HN 0.641 nan 8.230 nan 0.000 0.453 20 D N 1.407 121.853 120.400 0.075 0.000 2.423 20 D HA 0.099 4.740 4.640 0.001 0.000 0.255 20 D C 0.829 177.157 176.300 0.046 0.000 1.174 20 D CA -0.623 53.411 54.000 0.057 0.000 1.008 20 D CB 0.948 41.777 40.800 0.048 0.000 1.101 20 D HN 0.309 nan 8.370 nan 0.000 0.516 21 S N -0.216 115.507 115.700 0.037 0.000 2.383 21 S HA -0.153 4.317 4.470 0.001 0.000 0.229 21 S C 1.995 176.616 174.600 0.034 0.000 1.030 21 S CA 1.329 59.549 58.200 0.034 0.000 1.002 21 S CB -0.311 62.905 63.200 0.026 0.000 0.829 21 S HN 0.529 nan 8.310 nan 0.000 0.467 22 S N 1.598 117.316 115.700 0.030 0.000 2.382 22 S HA 0.014 4.484 4.470 0.001 0.000 0.228 22 S C 2.205 176.822 174.600 0.029 0.000 1.027 22 S CA 0.919 59.135 58.200 0.027 0.000 0.991 22 S CB -0.390 62.823 63.200 0.022 0.000 0.823 22 S HN 0.635 nan 8.310 nan 0.000 0.469 23 A N 1.626 124.465 122.820 0.032 0.000 1.898 23 A HA 0.085 4.406 4.320 0.001 0.000 0.214 23 A C 1.951 179.561 177.584 0.043 0.000 1.183 23 A CA 0.698 52.753 52.037 0.030 0.000 0.622 23 A CB -0.447 18.572 19.000 0.031 0.000 0.824 23 A HN 0.389 nan 8.150 nan 0.000 0.444 24 I N 0.264 120.868 120.570 0.056 0.000 2.361 24 I HA -0.219 3.952 4.170 0.001 0.000 0.251 24 I C 2.277 178.442 176.117 0.080 0.000 1.133 24 I CA 1.490 62.836 61.300 0.077 0.000 1.413 24 I CB -1.409 36.632 38.000 0.069 0.000 1.073 24 I HN 0.481 nan 8.210 nan 0.000 0.424 25 E N 1.101 121.336 120.200 0.059 0.000 2.031 25 E HA -0.220 4.130 4.350 0.001 0.000 0.193 25 E C 2.187 178.821 176.600 0.057 0.000 0.994 25 E CA 1.317 57.750 56.400 0.055 0.000 0.800 25 E CB 0.029 29.753 29.700 0.039 0.000 0.752 25 E HN 0.428 nan 8.360 nan 0.000 0.447 26 K N 0.184 120.609 120.400 0.042 0.000 2.147 26 K HA -0.173 4.148 4.320 0.001 0.000 0.205 26 K C 2.087 178.708 176.600 0.033 0.000 1.049 26 K CA 0.680 56.986 56.287 0.032 0.000 0.936 26 K CB -0.072 32.435 32.500 0.012 0.000 0.722 26 K HN 0.034 nan 8.250 nan 0.000 0.446 27 L N 1.688 122.936 121.223 0.041 0.000 2.005 27 L HA -0.133 4.208 4.340 0.001 0.000 0.207 27 L C 2.140 179.092 176.870 0.137 0.000 1.072 27 L CA 1.770 56.627 54.840 0.030 0.000 0.744 27 L CB -0.395 41.726 42.059 0.104 0.000 0.895 27 L HN 0.010 nan 8.230 nan 0.000 0.433 28 K N -1.119 119.421 120.400 0.233 0.000 2.097 28 K HA -0.133 4.187 4.320 0.001 0.000 0.206 28 K C 1.954 178.668 176.600 0.190 0.000 1.049 28 K CA 1.121 57.583 56.287 0.291 0.000 0.933 28 K CB -0.505 32.099 32.500 0.173 0.000 0.717 28 K HN 0.482 nan 8.250 nan 0.000 0.442 29 G N -0.065 108.802 108.800 0.111 0.000 2.450 29 G HA2 -0.298 3.662 3.960 0.001 0.000 0.220 29 G HA3 -0.298 3.662 3.960 0.001 0.000 0.220 29 G C 1.322 176.253 174.900 0.051 0.000 1.130 29 G CA 0.897 46.039 45.100 0.070 0.000 0.760 29 G HN 0.373 nan 8.290 nan 0.000 0.557 30 Y N 0.521 120.781 120.300 -0.066 0.000 2.176 30 Y HA 0.089 4.640 4.550 0.001 0.000 0.291 30 Y C 2.351 178.211 175.900 -0.065 0.000 1.122 30 Y CA 1.006 59.028 58.100 -0.128 0.000 1.128 30 Y CB -0.320 37.966 38.460 -0.290 0.000 1.005 30 Y HN 0.125 nan 8.280 nan 0.000 0.509 31 F N 1.097 121.050 119.950 0.005 0.000 2.250 31 F HA -0.245 4.283 4.527 0.001 0.000 0.301 31 F C 2.444 178.173 175.800 -0.119 0.000 1.077 31 F CA 1.734 59.700 58.000 -0.057 0.000 1.348 31 F CB -0.833 38.194 39.000 0.045 0.000 1.040 31 F HN 0.210 nan 8.300 nan 0.000 0.509 32 Q N -0.655 119.198 119.800 0.089 0.000 2.049 32 Q HA -0.139 4.201 4.340 0.001 0.000 0.198 32 Q C 2.235 178.203 176.000 -0.053 0.000 0.971 32 Q CA 2.010 57.825 55.803 0.021 0.000 0.833 32 Q CB -0.351 28.406 28.738 0.033 0.000 0.896 32 Q HN 0.478 nan 8.270 nan 0.000 0.434 33 T N -2.759 111.720 114.554 -0.125 0.000 3.118 33 T HA 0.054 4.405 4.350 0.001 0.000 0.260 33 T C 1.699 176.257 174.700 -0.237 0.000 1.139 33 T CA 0.564 62.573 62.100 -0.151 0.000 1.085 33 T CB -0.124 68.665 68.868 -0.133 0.000 0.934 33 T HN 0.307 nan 8.240 nan 0.000 0.518 34 G N 1.754 110.354 108.800 -0.334 0.000 2.491 34 G HA2 -0.218 3.743 3.960 0.001 0.000 0.218 34 G HA3 -0.218 3.743 3.960 0.001 0.000 0.218 34 G C 1.521 176.343 174.900 -0.130 0.000 1.180 34 G CA 0.650 45.552 45.100 -0.330 0.000 0.774 34 G HN 0.548 nan 8.290 nan 0.000 0.562 35 E N -0.196 119.963 120.200 -0.067 0.000 2.204 35 E HA -0.031 4.320 4.350 0.001 0.000 0.194 35 E C 2.458 179.042 176.600 -0.027 0.000 0.989 35 E CA 0.315 56.696 56.400 -0.031 0.000 0.824 35 E CB -0.092 29.598 29.700 -0.016 0.000 0.756 35 E HN 0.455 nan 8.360 nan 0.000 0.477 36 L N 0.892 122.092 121.223 -0.039 0.000 2.012 36 L HA -0.243 4.098 4.340 0.001 0.000 0.210 36 L C 2.464 179.323 176.870 -0.018 0.000 1.073 36 L CA 1.540 56.365 54.840 -0.025 0.000 0.748 36 L CB -0.032 42.007 42.059 -0.032 0.000 0.891 36 L HN -0.014 nan 8.230 nan 0.000 0.431 37 R N -1.074 119.404 120.500 -0.038 0.000 2.062 37 R HA -0.129 4.211 4.340 0.001 0.000 0.231 37 R C 2.145 178.445 176.300 0.001 0.000 1.136 37 R CA 1.567 57.658 56.100 -0.016 0.000 0.948 37 R CB -0.665 29.615 30.300 -0.033 0.000 0.845 37 R HN 0.253 nan 8.270 nan 0.000 0.430 38 V N 1.261 121.174 119.914 -0.000 0.000 2.392 38 V HA -0.287 3.834 4.120 0.001 0.000 0.249 38 V C 2.534 178.637 176.094 0.014 0.000 1.059 38 V CA 1.754 64.062 62.300 0.013 0.000 1.051 38 V CB -0.576 31.255 31.823 0.013 0.000 0.658 38 V HN 0.322 nan 8.190 nan 0.000 0.455 39 R N 0.001 120.507 120.500 0.010 0.000 2.062 39 R HA -0.116 4.225 4.340 0.001 0.000 0.231 39 R C 2.365 178.676 176.300 0.019 0.000 1.136 39 R CA 1.664 57.772 56.100 0.013 0.000 0.948 39 R CB -0.547 29.759 30.300 0.010 0.000 0.845 39 R HN 0.479 nan 8.270 nan 0.000 0.430 40 A N 0.716 123.548 122.820 0.021 0.000 1.978 40 A HA -0.134 4.187 4.320 0.001 0.000 0.220 40 A C 2.278 179.879 177.584 0.029 0.000 1.170 40 A CA 1.795 53.850 52.037 0.029 0.000 0.636 40 A CB -0.533 18.488 19.000 0.034 0.000 0.810 40 A HN 0.532 nan 8.150 nan 0.000 0.448 41 A N -0.987 121.846 122.820 0.023 0.000 1.898 41 A HA -0.039 4.282 4.320 0.001 0.000 0.216 41 A C 2.301 179.898 177.584 0.022 0.000 1.181 41 A CA 2.158 54.207 52.037 0.021 0.000 0.620 41 A CB -1.086 17.929 19.000 0.025 0.000 0.819 41 A HN 0.439 nan 8.150 nan 0.000 0.442 42 T N -0.367 114.201 114.554 0.023 0.000 2.777 42 T HA -0.100 4.251 4.350 0.001 0.000 0.266 42 T C 1.982 176.697 174.700 0.024 0.000 1.040 42 T CA 1.818 63.931 62.100 0.022 0.000 1.141 42 T CB -0.607 68.273 68.868 0.020 0.000 0.868 42 T HN 0.489 nan 8.240 nan 0.000 0.444 43 T N 2.103 116.673 114.554 0.027 0.000 2.803 43 T HA 0.009 4.359 4.350 0.001 0.000 0.269 43 T C 1.926 176.648 174.700 0.037 0.000 1.052 43 T CA 0.901 63.020 62.100 0.031 0.000 1.136 43 T CB -0.401 68.487 68.868 0.033 0.000 0.864 43 T HN 0.326 nan 8.240 nan 0.000 0.467 44 I N 1.056 121.649 120.570 0.039 0.000 2.162 44 I HA -0.087 4.083 4.170 0.001 0.000 0.238 44 I C 2.936 179.072 176.117 0.032 0.000 1.076 44 I CA 0.936 62.264 61.300 0.045 0.000 1.353 44 I CB -0.560 37.467 38.000 0.045 0.000 1.063 44 I HN 0.150 nan 8.210 nan 0.000 0.408 45 A N 0.951 123.783 122.820 0.020 0.000 1.940 45 A HA -0.313 4.008 4.320 0.001 0.000 0.221 45 A C 2.479 180.076 177.584 0.021 0.000 1.190 45 A CA 2.423 54.469 52.037 0.016 0.000 0.647 45 A CB -1.004 18.006 19.000 0.016 0.000 0.821 45 A HN 0.489 nan 8.150 nan 0.000 0.457 46 A N -0.885 121.949 122.820 0.023 0.000 1.930 46 A HA -0.091 4.230 4.320 0.001 0.000 0.217 46 A C 1.636 179.235 177.584 0.025 0.000 1.175 46 A CA 1.412 53.462 52.037 0.022 0.000 0.627 46 A CB -0.287 18.726 19.000 0.022 0.000 0.815 46 A HN 0.551 nan 8.150 nan 0.000 0.443 47 N N -0.572 118.146 118.700 0.030 0.000 2.273 47 N HA 0.328 5.069 4.740 0.001 0.000 0.231 47 N C 1.232 176.765 175.510 0.039 0.000 1.134 47 N CA 0.683 53.753 53.050 0.034 0.000 0.856 47 N CB 0.608 39.117 38.487 0.038 0.000 1.068 47 N HN 0.430 nan 8.380 nan 0.000 0.510 48 A N 1.278 124.119 122.820 0.035 0.000 1.841 48 A HA -0.025 4.296 4.320 0.001 0.000 0.214 48 A C 2.330 179.936 177.584 0.037 0.000 1.195 48 A CA 1.793 53.853 52.037 0.039 0.000 0.611 48 A CB -0.714 18.303 19.000 0.028 0.000 0.835 48 A HN 0.273 nan 8.150 nan 0.000 0.443 49 A N 0.141 122.978 122.820 0.030 0.000 1.986 49 A HA -0.262 4.059 4.320 0.001 0.000 0.220 49 A C 1.986 179.590 177.584 0.033 0.000 1.171 49 A CA 2.353 54.407 52.037 0.029 0.000 0.640 49 A CB -0.735 18.280 19.000 0.025 0.000 0.811 49 A HN 0.643 nan 8.150 nan 0.000 0.451 50 N N 0.205 118.925 118.700 0.033 0.000 2.173 50 N HA -0.038 4.703 4.740 0.001 0.000 0.184 50 N C 1.492 177.022 175.510 0.034 0.000 1.025 50 N CA 1.605 54.675 53.050 0.033 0.000 0.852 50 N CB -0.467 38.038 38.487 0.029 0.000 0.998 50 N HN 0.455 nan 8.380 nan 0.000 0.427 51 I N 0.563 121.157 120.570 0.039 0.000 2.248 51 I HA -0.268 3.902 4.170 0.001 0.000 0.248 51 I C 2.095 178.230 176.117 0.031 0.000 1.107 51 I CA 0.985 62.309 61.300 0.039 0.000 1.373 51 I CB -0.178 37.859 38.000 0.061 0.000 1.055 51 I HN 0.193 nan 8.210 nan 0.000 0.418 52 I N 0.323 120.916 120.570 0.038 0.000 2.233 52 I HA -0.277 3.893 4.170 0.001 0.000 0.243 52 I C 2.629 178.764 176.117 0.031 0.000 1.093 52 I CA 1.201 62.522 61.300 0.033 0.000 1.380 52 I CB -0.326 37.696 38.000 0.036 0.000 1.067 52 I HN 0.168 nan 8.210 nan 0.000 0.413 53 K N 1.265 121.689 120.400 0.041 0.000 2.063 53 K HA -0.235 4.086 4.320 0.001 0.000 0.208 53 K C 1.913 178.541 176.600 0.046 0.000 1.048 53 K CA 1.767 58.085 56.287 0.052 0.000 0.928 53 K CB -0.025 32.505 32.500 0.050 0.000 0.713 53 K HN 0.325 nan 8.250 nan 0.000 0.442 54 E N -0.343 119.877 120.200 0.034 0.000 2.106 54 E HA -0.142 4.209 4.350 0.001 0.000 0.192 54 E C 1.916 178.527 176.600 0.018 0.000 0.984 54 E CA 0.880 57.297 56.400 0.028 0.000 0.806 54 E CB -0.028 29.684 29.700 0.020 0.000 0.750 54 E HN 0.450 nan 8.360 nan 0.000 0.458 55 A N 0.783 123.608 122.820 0.008 0.000 1.968 55 A HA -0.081 4.240 4.320 0.001 0.000 0.217 55 A C 2.415 179.997 177.584 -0.003 0.000 1.169 55 A CA 0.743 52.774 52.037 -0.009 0.000 0.638 55 A CB -0.318 18.670 19.000 -0.020 0.000 0.812 55 A HN 0.090 nan 8.150 nan 0.000 0.446 56 V N -0.202 119.715 119.914 0.005 0.000 2.379 56 V HA -0.187 3.934 4.120 0.001 0.000 0.245 56 V C 3.040 179.153 176.094 0.031 0.000 1.044 56 V CA 1.728 64.027 62.300 -0.002 0.000 1.036 56 V CB -1.048 30.771 31.823 -0.008 0.000 0.664 56 V HN 0.590 nan 8.190 nan 0.000 0.453 57 A N -0.293 122.560 122.820 0.055 0.000 1.902 57 A HA -0.239 4.082 4.320 0.001 0.000 0.217 57 A C 2.303 179.931 177.584 0.074 0.000 1.181 57 A CA 1.938 54.026 52.037 0.086 0.000 0.623 57 A CB -0.405 18.644 19.000 0.083 0.000 0.818 57 A HN 0.513 nan 8.150 nan 0.000 0.443 58 K N -0.290 120.135 120.400 0.041 0.000 2.155 58 K HA -0.081 4.240 4.320 0.001 0.000 0.203 58 K C 2.259 178.873 176.600 0.023 0.000 1.052 58 K CA 1.609 57.913 56.287 0.028 0.000 0.948 58 K CB -0.068 32.437 32.500 0.007 0.000 0.728 58 K HN 0.696 nan 8.250 nan 0.000 0.448 59 S N -0.327 115.381 115.700 0.015 0.000 2.641 59 S HA 0.115 4.585 4.470 0.001 0.000 0.239 59 S C 1.891 176.497 174.600 0.010 0.000 1.081 59 S CA -0.253 57.951 58.200 0.006 0.000 0.904 59 S CB -0.135 63.056 63.200 -0.014 0.000 0.803 59 S HN 0.067 nan 8.310 nan 0.000 0.510 60 L N 1.088 122.313 121.223 0.004 0.000 2.221 60 L HA 0.391 4.732 4.340 0.001 0.000 0.202 60 L C 0.858 177.736 176.870 0.014 0.000 1.074 60 L CA 0.133 54.967 54.840 -0.010 0.000 0.795 60 L CB -0.384 41.640 42.059 -0.059 0.000 0.960 60 L HN 0.200 nan 8.230 nan 0.000 0.458 61 L N -0.498 120.748 121.223 0.038 0.000 2.479 61 L HA 0.003 4.344 4.340 0.001 0.000 0.270 61 L C 0.118 177.071 176.870 0.138 0.000 1.236 61 L CA -0.092 54.761 54.840 0.023 0.000 0.823 61 L CB -0.252 41.830 42.059 0.038 0.000 1.098 61 L HN 0.055 nan 8.230 nan 0.000 0.500 65 D N 0.539 120.951 120.400 0.021 0.000 2.178 65 D HA -0.043 4.597 4.640 0.001 0.000 0.201 65 D C 1.860 178.160 176.300 0.001 0.000 0.980 65 D CA 1.406 55.408 54.000 0.003 0.000 0.842 65 D CB -0.196 40.602 40.800 -0.004 0.000 0.948 65 D HN 0.476 nan 8.370 nan 0.000 0.472 66 I N 1.319 121.893 120.570 0.007 0.000 2.454 66 I HA -0.158 4.013 4.170 0.001 0.000 0.254 66 I C 2.389 178.531 176.117 0.041 0.000 1.156 66 I CA 1.167 62.472 61.300 0.009 0.000 1.433 66 I CB -1.689 36.306 38.000 -0.010 0.000 1.082 66 I HN 0.018 nan 8.210 nan 0.000 0.432 67 T N -2.342 112.242 114.554 0.050 0.000 3.060 67 T HA 0.176 4.527 4.350 0.001 0.000 0.249 67 T C 1.125 175.902 174.700 0.129 0.000 1.079 67 T CA -0.191 61.968 62.100 0.098 0.000 1.013 67 T CB 0.352 69.248 68.868 0.048 0.000 0.975 67 T HN 0.141 nan 8.240 nan 0.000 0.518 68 R N 1.912 122.435 120.500 0.038 0.000 2.532 68 R HA 0.433 4.773 4.340 0.001 0.000 0.272 68 R C -2.704 173.427 176.300 -0.281 0.000 1.032 68 R CA -2.515 53.550 56.100 -0.058 0.000 1.089 68 R CB 0.374 30.641 30.300 -0.055 0.000 1.098 68 R HN 0.115 nan 8.270 nan 0.000 0.526 69 P HA -0.069 nan 4.420 nan 0.000 0.261 69 P C 0.376 177.399 177.300 -0.461 0.000 1.173 69 P CA 0.916 63.356 63.100 -1.099 0.000 0.760 69 P CB 0.404 31.593 31.700 -0.850 0.000 0.783 70 G N 1.604 110.200 108.800 -0.338 0.000 2.175 70 G HA2 -0.130 3.830 3.960 0.001 0.000 0.244 70 G HA3 -0.130 3.830 3.960 0.001 0.000 0.244 70 G C 0.469 175.348 174.900 -0.035 0.000 0.982 70 G CA -0.205 44.833 45.100 -0.104 0.000 0.641 70 G HN 0.904 nan 8.290 nan 0.000 0.527 71 G N -0.510 108.282 108.800 -0.013 0.000 2.425 71 G HA2 0.538 4.499 3.960 0.001 0.000 0.302 71 G HA3 0.538 4.499 3.960 0.001 0.000 0.302 71 G C 0.125 175.068 174.900 0.071 0.000 1.159 71 G CA 0.190 45.306 45.100 0.026 0.000 0.865 71 G HN 0.455 nan 8.290 nan 0.000 0.515 76 Y N 3.295 123.606 120.300 0.018 0.000 2.411 76 Y HA 0.471 5.022 4.550 0.002 0.000 0.333 76 Y C 0.514 176.429 175.900 0.025 0.000 1.186 76 Y CA 1.863 59.978 58.100 0.025 0.000 1.381 76 Y CB 0.527 38.991 38.460 0.008 0.000 1.273 76 Y HN 0.425 nan 8.280 nan 0.000 0.546 77 T N 0.245 114.413 114.554 -0.642 0.000 0.541 77 T HA -0.177 4.174 4.350 0.001 0.000 0.774 77 T C 0.502 175.070 174.700 -0.219 0.000 0.992 77 T CA -0.094 61.686 62.100 -0.534 0.000 4.077 77 T CB -1.883 66.794 68.868 -0.317 0.000 2.303 77 T HN 1.194 nan 8.240 nan 0.000 0.398 78 T N -0.611 113.837 114.554 -0.178 0.000 2.821 78 T HA -0.110 4.240 4.350 0.001 0.000 0.267 78 T C 1.861 176.547 174.700 -0.022 0.000 1.046 78 T CA 1.465 63.512 62.100 -0.089 0.000 1.139 78 T CB -0.306 68.499 68.868 -0.105 0.000 0.871 78 T HN 0.896 nan 8.240 nan 0.000 0.454 79 R N 1.031 121.505 120.500 -0.043 0.000 2.091 79 R HA -0.039 4.302 4.340 0.001 0.000 0.238 79 R C 2.697 178.995 176.300 -0.004 0.000 1.136 79 R CA 1.405 57.492 56.100 -0.021 0.000 0.959 79 R CB -0.103 30.178 30.300 -0.032 0.000 0.856 79 R HN 0.389 nan 8.270 nan 0.000 0.437 80 R N -1.565 118.931 120.500 -0.007 0.000 2.161 80 R HA -0.078 4.263 4.340 0.001 0.000 0.213 80 R C 1.915 178.225 176.300 0.016 0.000 1.055 80 R CA 0.897 56.996 56.100 -0.001 0.000 0.996 80 R CB -0.179 30.119 30.300 -0.003 0.000 0.901 80 R HN 0.269 nan 8.270 nan 0.000 0.456 81 Y N 0.893 121.153 120.300 -0.067 0.000 2.184 81 Y HA -0.099 4.451 4.550 0.001 0.000 0.290 81 Y C 2.194 178.059 175.900 -0.058 0.000 1.129 81 Y CA 1.403 59.467 58.100 -0.059 0.000 1.144 81 Y CB -0.271 38.148 38.460 -0.069 0.000 0.995 81 Y HN 0.017 nan 8.280 nan 0.000 0.513 82 A N 0.103 123.037 122.820 0.191 0.000 2.015 82 A HA -0.037 4.283 4.320 0.001 0.000 0.219 82 A C 2.281 179.859 177.584 -0.011 0.000 1.163 82 A CA 1.558 53.657 52.037 0.102 0.000 0.646 82 A CB -1.259 17.773 19.000 0.053 0.000 0.806 82 A HN 0.559 nan 8.150 nan 0.000 0.448 83 A N -1.557 121.245 122.820 -0.029 0.000 2.016 83 A HA -0.053 4.268 4.320 0.001 0.000 0.217 83 A C 2.236 179.768 177.584 -0.087 0.000 1.162 83 A CA 1.278 53.280 52.037 -0.057 0.000 0.662 83 A CB -1.079 17.906 19.000 -0.025 0.000 0.812 83 A HN 0.700 nan 8.150 nan 0.000 0.450 84 C N 0.275 119.512 119.300 -0.106 0.000 2.500 84 C HA 0.027 4.487 4.460 0.001 0.000 0.279 84 C C 2.537 177.437 174.990 -0.149 0.000 1.288 84 C CA 0.854 59.793 59.018 -0.131 0.000 1.710 84 C CB -1.303 26.320 27.740 -0.194 0.000 2.052 84 C HN 0.674 nan 8.230 nan 0.000 0.488 85 I N -0.554 119.905 120.570 -0.186 0.000 3.001 85 I HA 0.002 4.173 4.170 0.001 0.000 0.268 85 I C 2.568 178.599 176.117 -0.144 0.000 1.267 85 I CA 1.054 62.273 61.300 -0.135 0.000 1.472 85 I CB -0.766 37.181 38.000 -0.089 0.000 1.089 85 I HN 0.268 nan 8.210 nan 0.000 0.468 86 R N 1.656 122.028 120.500 -0.213 0.000 2.057 86 R HA -0.127 4.214 4.340 0.001 0.000 0.229 86 R C 1.709 177.659 176.300 -0.584 0.000 1.136 86 R CA 2.058 57.917 56.100 -0.401 0.000 0.952 86 R CB -0.245 29.820 30.300 -0.392 0.000 0.848 86 R HN 0.339 nan 8.270 nan 0.000 0.430 87 D N 0.857 121.029 120.400 -0.381 0.000 2.116 87 D HA -0.186 4.455 4.640 0.001 0.000 0.193 87 D C 1.846 177.978 176.300 -0.280 0.000 0.998 87 D CA 0.894 54.707 54.000 -0.313 0.000 0.836 87 D CB -0.219 40.553 40.800 -0.047 0.000 0.951 87 D HN 0.083 nan 8.370 nan 0.000 0.449 88 L N 0.728 121.930 121.223 -0.035 0.000 2.079 88 L HA -0.170 4.171 4.340 0.001 0.000 0.210 88 L C 1.863 178.784 176.870 0.086 0.000 1.081 88 L CA 1.574 56.493 54.840 0.132 0.000 0.752 88 L CB -0.956 41.149 42.059 0.078 0.000 0.896 88 L HN 0.029 nan 8.230 nan 0.000 0.433 89 D N -2.221 118.158 120.400 -0.035 0.000 2.117 89 D HA -0.237 4.404 4.640 0.001 0.000 0.198 89 D C 2.068 178.434 176.300 0.111 0.000 0.982 89 D CA 1.056 55.056 54.000 0.001 0.000 0.828 89 D CB 0.068 40.816 40.800 -0.087 0.000 0.967 89 D HN 0.223 nan 8.370 nan 0.000 0.464 90 Y N -0.251 120.009 120.300 -0.067 0.000 2.114 90 Y HA -0.185 4.365 4.550 0.000 0.000 0.284 90 Y C 2.217 178.142 175.900 0.042 0.000 1.143 90 Y CA 0.802 58.884 58.100 -0.031 0.000 1.135 90 Y CB -1.339 36.983 38.460 -0.230 0.000 0.980 90 Y HN 0.133 nan 8.280 nan 0.000 0.499 91 Y N -0.722 119.759 120.300 0.302 0.000 2.114 91 Y HA -0.239 4.313 4.550 0.003 0.000 0.282 91 Y C 2.505 178.543 175.900 0.230 0.000 1.165 91 Y CA 1.144 59.389 58.100 0.241 0.000 1.148 91 Y CB -1.293 37.301 38.460 0.222 0.000 0.972 91 Y HN 0.112 nan 8.280 nan 0.000 0.504 92 L N 0.105 121.543 121.223 0.358 0.000 2.072 92 L HA -0.084 4.257 4.340 0.001 0.000 0.205 92 L C 2.516 179.411 176.870 0.042 0.000 1.079 92 L CA 1.611 56.602 54.840 0.250 0.000 0.752 92 L CB -0.617 41.575 42.059 0.222 0.000 0.906 92 L HN 0.055 nan 8.230 nan 0.000 0.436 93 R N -2.116 118.363 120.500 -0.036 0.000 2.092 93 R HA -0.189 4.152 4.340 0.001 0.000 0.231 93 R C 2.178 178.035 176.300 -0.740 0.000 1.119 93 R CA 1.714 57.594 56.100 -0.366 0.000 0.970 93 R CB -0.352 29.755 30.300 -0.322 0.000 0.864 93 R HN 0.405 nan 8.270 nan 0.000 0.440 94 Y N -0.600 119.483 120.300 -0.362 0.000 2.395 94 Y HA 0.047 4.597 4.550 -0.001 0.000 0.293 94 Y C 2.166 177.997 175.900 -0.115 0.000 1.123 94 Y CA 0.993 58.967 58.100 -0.212 0.000 1.227 94 Y CB 0.090 38.553 38.460 0.005 0.000 1.012 94 Y HN 0.205 nan 8.280 nan 0.000 0.552 95 A N -0.906 121.923 122.820 0.013 0.000 1.930 95 A HA -0.107 4.214 4.320 0.001 0.000 0.215 95 A C 2.211 179.668 177.584 -0.212 0.000 1.176 95 A CA 1.870 53.838 52.037 -0.115 0.000 0.632 95 A CB -0.971 17.826 19.000 -0.337 0.000 0.819 95 A HN 0.329 nan 8.150 nan 0.000 0.445 96 T N -0.778 113.657 114.554 -0.199 0.000 2.788 96 T HA -0.136 4.215 4.350 0.001 0.000 0.268 96 T C 1.717 176.368 174.700 -0.082 0.000 1.044 96 T CA 1.554 63.563 62.100 -0.151 0.000 1.139 96 T CB -0.413 68.368 68.868 -0.146 0.000 0.867 96 T HN 0.493 nan 8.240 nan 0.000 0.454 97 Y N 1.483 121.687 120.300 -0.159 0.000 2.145 97 Y HA 0.073 4.623 4.550 0.000 0.000 0.286 97 Y C 2.742 178.507 175.900 -0.225 0.000 1.145 97 Y CA 0.075 58.071 58.100 -0.173 0.000 1.148 97 Y CB -1.276 37.074 38.460 -0.184 0.000 0.981 97 Y HN 0.215 nan 8.280 nan 0.000 0.507 98 A N -0.765 121.968 122.820 -0.146 0.000 2.066 98 A HA -0.121 4.200 4.320 0.001 0.000 0.218 98 A C 2.326 179.393 177.584 -0.861 0.000 1.157 98 A CA 1.283 53.036 52.037 -0.473 0.000 0.670 98 A CB -0.562 18.093 19.000 -0.576 0.000 0.804 98 A HN 0.398 nan 8.150 nan 0.000 0.453 99 M N -1.093 118.109 119.600 -0.664 0.000 2.287 99 M HA 0.050 4.530 4.480 0.001 0.000 0.266 99 M C 1.808 178.048 176.300 -0.100 0.000 1.079 99 M CA 1.242 56.313 55.300 -0.382 0.000 1.146 99 M CB -0.375 32.140 32.600 -0.142 0.000 1.374 99 M HN 0.357 nan 8.290 nan 0.000 0.435 100 L N 1.215 122.401 121.223 -0.061 0.000 2.141 100 L HA -0.002 4.338 4.340 0.001 0.000 0.209 100 L C 2.409 179.326 176.870 0.078 0.000 1.094 100 L CA 1.977 56.836 54.840 0.031 0.000 0.763 100 L CB -0.955 41.126 42.059 0.038 0.000 0.908 100 L HN 0.339 nan 8.230 nan 0.000 0.437 101 A N -1.502 121.302 122.820 -0.028 0.000 2.021 101 A HA 0.333 4.654 4.320 0.001 0.000 0.216 101 A C 1.860 179.406 177.584 -0.064 0.000 1.163 101 A CA 0.900 52.889 52.037 -0.079 0.000 0.676 101 A CB -0.625 18.291 19.000 -0.140 0.000 0.818 101 A HN 0.707 nan 8.150 nan 0.000 0.453 102 G N -1.265 107.541 108.800 0.010 0.000 2.157 102 G HA2 -0.211 3.749 3.960 0.001 0.000 0.248 102 G HA3 -0.211 3.749 3.960 0.001 0.000 0.248 102 G C -0.152 174.788 174.900 0.067 0.000 0.979 102 G CA 0.598 45.765 45.100 0.112 0.000 0.650 102 G HN 0.835 nan 8.290 nan 0.000 0.529 103 D N -1.170 119.206 120.400 -0.041 0.000 2.837 103 D HA 0.560 5.201 4.640 0.001 0.000 0.220 103 D C -1.904 174.368 176.300 -0.047 0.000 1.236 103 D CA -1.213 52.779 54.000 -0.014 0.000 0.838 103 D CB 2.019 42.774 40.800 -0.074 0.000 1.647 103 D HN -0.109 nan 8.370 nan 0.000 0.486 104 P HA 0.039 nan 4.420 nan 0.000 0.253 104 P C 0.639 177.870 177.300 -0.115 0.000 1.260 104 P CA 0.153 63.159 63.100 -0.157 0.000 0.800 104 P CB 0.186 31.521 31.700 -0.608 0.000 1.162 105 S N -0.352 115.314 115.700 -0.057 0.000 2.436 105 S HA -0.098 4.373 4.470 0.001 0.000 0.228 105 S C 1.855 176.475 174.600 0.033 0.000 1.014 105 S CA 0.247 58.445 58.200 -0.003 0.000 0.950 105 S CB -1.236 61.952 63.200 -0.019 0.000 0.784 105 S HN 0.044 nan 8.310 nan 0.000 0.504 106 I N 1.411 122.005 120.570 0.039 0.000 2.454 106 I HA 0.006 4.176 4.170 0.001 0.000 0.254 106 I C 1.878 178.078 176.117 0.138 0.000 1.156 106 I CA 1.169 62.530 61.300 0.101 0.000 1.433 106 I CB -0.223 37.861 38.000 0.138 0.000 1.082 106 I HN 0.314 nan 8.210 nan 0.000 0.432 107 L N -0.500 120.813 121.223 0.150 0.000 2.209 107 L HA -0.051 4.290 4.340 0.001 0.000 0.207 107 L C 1.996 178.964 176.870 0.164 0.000 1.094 107 L CA 1.157 56.101 54.840 0.172 0.000 0.790 107 L CB -0.553 41.701 42.059 0.324 0.000 0.932 107 L HN 0.175 nan 8.230 nan 0.000 0.447 108 D N -0.175 120.354 120.400 0.215 0.000 2.183 108 D HA -0.158 4.483 4.640 0.001 0.000 0.203 108 D C 2.119 178.452 176.300 0.054 0.000 0.969 108 D CA 0.845 54.941 54.000 0.160 0.000 0.842 108 D CB 0.361 41.277 40.800 0.193 0.000 0.957 108 D HN 0.225 nan 8.370 nan 0.000 0.484 109 E N -0.354 119.872 120.200 0.042 0.000 2.016 109 E HA -0.006 4.344 4.350 0.001 0.000 0.190 109 E C 1.821 178.403 176.600 -0.029 0.000 0.985 109 E CA 0.631 57.036 56.400 0.009 0.000 0.802 109 E CB 0.198 29.908 29.700 0.017 0.000 0.762 109 E HN 0.064 nan 8.360 nan 0.000 0.448 110 R N -0.505 119.962 120.500 -0.055 0.000 2.397 110 R HA 0.122 4.462 4.340 0.001 0.000 0.241 110 R C 1.446 177.561 176.300 -0.307 0.000 0.914 110 R CA -0.108 55.919 56.100 -0.121 0.000 1.071 110 R CB 0.930 31.226 30.300 -0.007 0.000 1.116 110 R HN 0.004 nan 8.270 nan 0.000 0.524 111 V N -0.312 119.422 119.914 -0.299 0.000 2.870 111 V HA 0.022 4.143 4.120 0.001 0.000 0.232 111 V C 1.582 177.590 176.094 -0.142 0.000 1.161 111 V CA 0.463 62.572 62.300 -0.317 0.000 1.204 111 V CB 0.004 31.652 31.823 -0.292 0.000 1.003 111 V HN 0.136 nan 8.190 nan 0.000 0.499 112 L N 1.069 122.244 121.223 -0.080 0.000 2.552 112 L HA 0.100 4.441 4.340 0.001 0.000 0.227 112 L C 1.019 177.841 176.870 -0.081 0.000 1.146 112 L CA 0.221 55.014 54.840 -0.078 0.000 0.858 112 L CB -0.520 41.492 42.059 -0.078 0.000 0.969 112 L HN 0.357 nan 8.230 nan 0.000 0.451 113 N N 1.847 120.505 118.700 -0.071 0.000 2.383 113 N HA 0.016 4.757 4.740 0.001 0.000 0.295 113 N C 1.059 176.530 175.510 -0.065 0.000 1.281 113 N CA 0.953 53.969 53.050 -0.057 0.000 1.048 113 N CB -0.296 38.161 38.487 -0.050 0.000 1.455 113 N HN 0.327 nan 8.380 nan 0.000 0.488 114 G N 2.461 111.223 108.800 -0.062 0.000 2.176 114 G HA2 -0.306 3.655 3.960 0.001 0.000 0.252 114 G HA3 -0.306 3.655 3.960 0.001 0.000 0.252 114 G C 0.717 175.567 174.900 -0.083 0.000 1.024 114 G CA 0.383 45.448 45.100 -0.058 0.000 0.755 114 G HN 0.573 nan 8.290 nan 0.000 0.507 115 L N 0.292 121.436 121.223 -0.133 0.000 2.109 115 L HA 0.264 4.605 4.340 0.001 0.000 0.207 115 L C 2.554 179.281 176.870 -0.239 0.000 1.086 115 L CA 2.866 57.557 54.840 -0.248 0.000 0.760 115 L CB -0.347 41.521 42.059 -0.318 0.000 0.910 115 L HN 0.344 nan 8.230 nan 0.000 0.437 116 K N -0.595 119.733 120.400 -0.119 0.000 2.147 116 K HA -0.210 4.110 4.320 0.001 0.000 0.205 116 K C 2.022 178.647 176.600 0.042 0.000 1.049 116 K CA 1.538 57.817 56.287 -0.013 0.000 0.936 116 K CB -0.007 32.484 32.500 -0.015 0.000 0.722 116 K HN 0.464 nan 8.250 nan 0.000 0.446 117 E N -0.562 119.642 120.200 0.007 0.000 2.047 117 E HA -0.134 4.217 4.350 0.001 0.000 0.191 117 E C 1.740 178.371 176.600 0.052 0.000 0.987 117 E CA 1.674 58.088 56.400 0.024 0.000 0.799 117 E CB 0.114 29.816 29.700 0.002 0.000 0.752 117 E HN 0.313 nan 8.360 nan 0.000 0.449 118 T N 0.284 114.864 114.554 0.042 0.000 2.788 118 T HA -0.160 4.190 4.350 0.001 0.000 0.268 118 T C 1.500 176.343 174.700 0.238 0.000 1.044 118 T CA 0.995 63.151 62.100 0.093 0.000 1.139 118 T CB -0.281 68.613 68.868 0.043 0.000 0.867 118 T HN 0.188 nan 8.240 nan 0.000 0.454 119 Y N 1.846 122.161 120.300 0.024 0.000 2.220 119 Y HA 0.041 4.592 4.550 0.001 0.000 0.291 119 Y C 2.271 178.180 175.900 0.016 0.000 1.129 119 Y CA 0.107 58.222 58.100 0.025 0.000 1.161 119 Y CB -0.992 37.487 38.460 0.031 0.000 0.997 119 Y HN 0.267 nan 8.280 nan 0.000 0.522 120 N N -0.809 117.994 118.700 0.170 0.000 2.381 120 N HA -0.114 4.627 4.740 0.001 0.000 0.182 120 N C 1.860 177.408 175.510 0.063 0.000 1.025 120 N CA 1.089 54.191 53.050 0.086 0.000 0.888 120 N CB -0.013 38.513 38.487 0.065 0.000 0.965 120 N HN 0.069 nan 8.380 nan 0.000 0.438 121 S N 0.426 116.171 115.700 0.075 0.000 2.336 121 S HA 0.055 4.526 4.470 0.001 0.000 0.216 121 S C 1.748 176.377 174.600 0.049 0.000 1.032 121 S CA 0.686 58.919 58.200 0.055 0.000 0.973 121 S CB -0.196 63.038 63.200 0.056 0.000 0.888 121 S HN 0.198 nan 8.310 nan 0.000 0.455 122 L N 1.010 122.272 121.223 0.064 0.000 2.362 122 L HA 0.153 4.493 4.340 0.001 0.000 0.219 122 L C 1.562 178.442 176.870 0.016 0.000 1.134 122 L CA 0.652 55.519 54.840 0.044 0.000 0.807 122 L CB -0.673 41.420 42.059 0.057 0.000 0.927 122 L HN 0.542 nan 8.230 nan 0.000 0.447 123 G N 0.018 108.824 108.800 0.010 0.000 2.165 123 G HA2 -0.212 3.749 3.960 0.001 0.000 0.226 123 G HA3 -0.212 3.749 3.960 0.001 0.000 0.226 123 G C 0.003 174.867 174.900 -0.061 0.000 1.035 123 G CA -0.144 44.948 45.100 -0.014 0.000 0.744 123 G HN 0.061 nan 8.290 nan 0.000 0.501 124 V N 2.352 122.193 119.914 -0.122 0.000 2.488 124 V HA 0.395 4.515 4.120 0.001 0.000 0.277 124 V C -1.042 174.897 176.094 -0.257 0.000 1.046 124 V CA -1.083 61.052 62.300 -0.275 0.000 0.986 124 V CB 1.303 32.762 31.823 -0.608 0.000 0.989 124 V HN 0.326 nan 8.190 nan 0.000 0.475 125 P HA 0.247 nan 4.420 nan 0.000 0.275 125 P C 0.807 178.034 177.300 -0.121 0.000 1.276 125 P CA 0.015 63.045 63.100 -0.117 0.000 0.782 125 P CB 0.901 32.553 31.700 -0.080 0.000 0.851 126 I N 2.617 123.154 120.570 -0.054 0.000 2.315 126 I HA -0.147 4.024 4.170 0.001 0.000 0.248 126 I C 2.547 178.665 176.117 0.001 0.000 1.117 126 I CA 1.725 63.037 61.300 0.021 0.000 1.404 126 I CB -0.728 37.323 38.000 0.084 0.000 1.071 126 I HN 0.399 nan 8.210 nan 0.000 0.419 127 G N 0.579 109.371 108.800 -0.013 0.000 2.418 127 G HA2 -0.227 3.734 3.960 0.001 0.000 0.217 127 G HA3 -0.227 3.734 3.960 0.001 0.000 0.217 127 G C 1.790 176.675 174.900 -0.025 0.000 1.158 127 G CA 0.778 45.867 45.100 -0.017 0.000 0.771 127 G HN 0.490 nan 8.290 nan 0.000 0.545 128 A N -0.132 122.668 122.820 -0.033 0.000 2.119 128 A HA 0.165 4.486 4.320 0.001 0.000 0.217 128 A C 2.422 179.985 177.584 -0.035 0.000 1.153 128 A CA 2.066 54.082 52.037 -0.035 0.000 0.692 128 A CB -0.349 18.626 19.000 -0.042 0.000 0.799 128 A HN 0.292 nan 8.150 nan 0.000 0.458 129 T N -0.028 114.508 114.554 -0.031 0.000 2.814 129 T HA 0.048 4.399 4.350 0.001 0.000 0.254 129 T C 1.786 176.465 174.700 -0.036 0.000 1.037 129 T CA 1.134 63.229 62.100 -0.009 0.000 1.143 129 T CB -0.310 68.585 68.868 0.046 0.000 0.866 129 T HN 0.374 nan 8.240 nan 0.000 0.431 130 I N 1.381 121.927 120.570 -0.040 0.000 2.264 130 I HA -0.211 3.959 4.170 0.001 0.000 0.248 130 I C 2.857 178.942 176.117 -0.054 0.000 1.111 130 I CA 1.028 62.294 61.300 -0.057 0.000 1.382 130 I CB -0.296 37.679 38.000 -0.041 0.000 1.060 130 I HN 0.172 nan 8.210 nan 0.000 0.418 131 Q N 0.445 120.220 119.800 -0.041 0.000 2.096 131 Q HA -0.183 4.158 4.340 0.001 0.000 0.204 131 Q C 2.456 178.427 176.000 -0.048 0.000 0.982 131 Q CA 2.004 57.783 55.803 -0.040 0.000 0.850 131 Q CB -0.475 28.245 28.738 -0.030 0.000 0.901 131 Q HN 0.590 nan 8.270 nan 0.000 0.422 132 A N 0.066 122.861 122.820 -0.043 0.000 1.968 132 A HA -0.080 4.240 4.320 0.001 0.000 0.217 132 A C 2.124 179.671 177.584 -0.062 0.000 1.169 132 A CA 0.807 52.819 52.037 -0.040 0.000 0.638 132 A CB -0.429 18.559 19.000 -0.018 0.000 0.812 132 A HN 0.303 nan 8.150 nan 0.000 0.446 133 I N -0.678 119.843 120.570 -0.082 0.000 2.406 133 I HA -0.177 3.994 4.170 0.001 0.000 0.249 133 I C 2.418 178.406 176.117 -0.215 0.000 1.122 133 I CA 0.689 61.913 61.300 -0.125 0.000 1.431 133 I CB -0.125 37.804 38.000 -0.119 0.000 1.087 133 I HN 0.261 nan 8.210 nan 0.000 0.424 134 Q N 0.555 120.267 119.800 -0.147 0.000 2.170 134 Q HA -0.135 4.206 4.340 0.001 0.000 0.203 134 Q C 2.391 178.290 176.000 -0.168 0.000 0.976 134 Q CA 1.719 57.435 55.803 -0.145 0.000 0.858 134 Q CB -0.438 28.251 28.738 -0.081 0.000 0.907 134 Q HN 0.557 nan 8.270 nan 0.000 0.433 135 A N 0.377 123.114 122.820 -0.139 0.000 1.929 135 A HA -0.064 4.257 4.320 0.001 0.000 0.216 135 A C 2.113 179.598 177.584 -0.164 0.000 1.176 135 A CA 0.984 52.951 52.037 -0.117 0.000 0.628 135 A CB -0.417 18.540 19.000 -0.071 0.000 0.816 135 A HN 0.295 nan 8.150 nan 0.000 0.444 136 M N -0.666 118.798 119.600 -0.227 0.000 2.213 136 M HA -0.142 4.339 4.480 0.001 0.000 0.263 136 M C 2.143 178.079 176.300 -0.606 0.000 1.062 136 M CA 1.763 56.883 55.300 -0.300 0.000 1.105 136 M CB -0.113 32.341 32.600 -0.243 0.000 1.385 136 M HN 0.484 nan 8.290 nan 0.000 0.417 137 K N 0.109 120.023 120.400 -0.810 0.000 2.002 137 K HA -0.221 4.100 4.320 0.001 0.000 0.209 137 K C 1.868 178.311 176.600 -0.262 0.000 1.048 137 K CA 1.669 57.486 56.287 -0.785 0.000 0.930 137 K CB -0.179 32.045 32.500 -0.460 0.000 0.714 137 K HN 0.357 nan 8.250 nan 0.000 0.438 138 E N 0.079 120.178 120.200 -0.169 0.000 2.058 138 E HA -0.170 4.180 4.350 0.001 0.000 0.194 138 E C 1.936 178.509 176.600 -0.044 0.000 0.997 138 E CA 1.403 57.759 56.400 -0.074 0.000 0.801 138 E CB 0.143 29.806 29.700 -0.062 0.000 0.746 138 E HN 0.144 nan 8.360 nan 0.000 0.450 139 V N 0.697 120.577 119.914 -0.057 0.000 2.358 139 V HA -0.237 3.884 4.120 0.001 0.000 0.246 139 V C 2.353 178.456 176.094 0.016 0.000 1.047 139 V CA 2.124 64.414 62.300 -0.017 0.000 1.035 139 V CB -0.714 31.098 31.823 -0.019 0.000 0.658 139 V HN 0.359 nan 8.190 nan 0.000 0.452 140 T N -0.295 114.278 114.554 0.031 0.000 2.708 140 T HA -0.192 4.159 4.350 0.001 0.000 0.266 140 T C 2.104 176.873 174.700 0.115 0.000 1.037 140 T CA 1.863 64.034 62.100 0.119 0.000 1.146 140 T CB -0.365 68.672 68.868 0.282 0.000 0.865 140 T HN 0.467 nan 8.240 nan 0.000 0.435 141 S N 0.969 116.734 115.700 0.108 0.000 2.400 141 S HA -0.015 4.456 4.470 0.001 0.000 0.232 141 S C 1.885 176.519 174.600 0.057 0.000 1.025 141 S CA 1.015 59.269 58.200 0.090 0.000 0.993 141 S CB -0.515 62.733 63.200 0.080 0.000 0.808 141 S HN 0.650 nan 8.310 nan 0.000 0.478 142 G N -0.116 108.709 108.800 0.041 0.000 3.530 142 G HA2 0.497 4.457 3.960 0.001 0.000 0.269 142 G HA3 0.497 4.457 3.960 0.001 0.000 0.269 142 G C 0.409 175.329 174.900 0.033 0.000 1.314 142 G CA -0.076 45.043 45.100 0.030 0.000 1.441 142 G HN 0.442 nan 8.290 nan 0.000 0.595 143 L N -1.057 120.191 121.223 0.042 0.000 3.160 143 L HA 0.045 4.385 4.340 0.001 0.000 0.335 143 L C 1.956 178.853 176.870 0.045 0.000 1.008 143 L CA 0.280 55.145 54.840 0.042 0.000 1.459 143 L CB 0.293 42.380 42.059 0.046 0.000 2.451 143 L HN 0.127 nan 8.230 nan 0.000 0.588 144 V N -2.456 117.491 119.914 0.055 0.000 3.354 144 V HA 0.643 4.764 4.120 0.001 0.000 0.258 144 V C 0.997 177.117 176.094 0.043 0.000 1.159 144 V CA 0.579 62.910 62.300 0.052 0.000 1.125 144 V CB -0.504 31.359 31.823 0.067 0.000 0.774 144 V HN 0.446 nan 8.190 nan 0.000 0.464 145 G N 0.801 109.627 108.800 0.042 0.000 2.756 145 G HA2 -0.118 3.843 3.960 0.001 0.000 0.678 145 G HA3 -0.118 3.843 3.960 0.001 0.000 0.678 145 G C -1.589 173.333 174.900 0.037 0.000 1.349 145 G CA -0.195 44.925 45.100 0.034 0.000 0.847 145 G HN 0.323 nan 8.290 nan 0.000 0.548 146 P HA 0.067 nan 4.420 nan 0.000 0.219 146 P C 1.200 178.518 177.300 0.030 0.000 1.150 146 P CA 1.644 64.762 63.100 0.029 0.000 0.814 146 P CB 0.091 31.804 31.700 0.022 0.000 0.787 147 D N -0.015 120.400 120.400 0.026 0.000 2.123 147 D HA -0.058 4.583 4.640 0.001 0.000 0.200 147 D C 1.903 178.221 176.300 0.030 0.000 0.976 147 D CA 1.379 55.393 54.000 0.023 0.000 0.831 147 D CB -0.331 40.478 40.800 0.016 0.000 0.974 147 D HN 0.117 nan 8.370 nan 0.000 0.469 148 A N 1.128 123.969 122.820 0.036 0.000 2.067 148 A HA 0.104 4.425 4.320 0.001 0.000 0.217 148 A C 2.297 179.921 177.584 0.067 0.000 1.156 148 A CA 1.481 53.546 52.037 0.047 0.000 0.683 148 A CB -0.582 18.444 19.000 0.044 0.000 0.808 148 A HN 0.287 nan 8.150 nan 0.000 0.455 149 G N -0.170 108.670 108.800 0.067 0.000 2.408 149 G HA2 0.023 3.984 3.960 0.001 0.000 0.215 149 G HA3 0.023 3.984 3.960 0.001 0.000 0.215 149 G C 1.037 175.983 174.900 0.077 0.000 1.156 149 G CA 0.832 45.983 45.100 0.086 0.000 0.793 149 G HN 0.511 nan 8.290 nan 0.000 0.535 162 M N 1.226 120.899 119.600 0.122 0.000 2.106 162 M HA 0.089 4.569 4.480 0.001 0.000 0.259 162 M C 1.851 178.205 176.300 0.089 0.000 1.068 162 M CA 2.689 58.065 55.300 0.125 0.000 1.100 162 M CB -0.835 31.840 32.600 0.125 0.000 1.351 162 M HN 0.310 nan 8.290 nan 0.000 0.404 163 G N -0.054 108.848 108.800 0.169 0.000 2.440 163 G HA2 -0.215 3.746 3.960 0.001 0.000 0.218 163 G HA3 -0.215 3.746 3.960 0.001 0.000 0.218 163 G C 1.364 176.318 174.900 0.091 0.000 1.154 163 G CA 1.010 46.250 45.100 0.233 0.000 0.767 163 G HN 0.429 nan 8.290 nan 0.000 0.552 164 L N -0.257 120.904 121.223 -0.105 0.000 2.051 164 L HA -0.099 4.241 4.340 0.001 0.000 0.214 164 L C 2.614 179.306 176.870 -0.297 0.000 1.076 164 L CA 1.235 55.905 54.840 -0.284 0.000 0.758 164 L CB -1.107 40.604 42.059 -0.580 0.000 0.890 164 L HN 0.334 nan 8.230 nan 0.000 0.433 165 Y N -2.752 117.557 120.300 0.015 0.000 2.337 165 Y HA -0.092 4.460 4.550 0.002 0.000 0.293 165 Y C 2.270 178.199 175.900 0.048 0.000 1.123 165 Y CA 0.415 58.514 58.100 -0.002 0.000 1.201 165 Y CB -0.680 37.703 38.460 -0.128 0.000 1.011 165 Y HN 0.017 nan 8.280 nan 0.000 0.545 166 F N 0.420 120.476 119.950 0.177 0.000 2.186 166 F HA -0.155 4.373 4.527 0.001 0.000 0.299 166 F C 1.944 177.781 175.800 0.061 0.000 1.090 166 F CA 1.133 59.197 58.000 0.107 0.000 1.307 166 F CB -0.582 38.460 39.000 0.071 0.000 1.019 166 F HN 0.030 nan 8.300 nan 0.000 0.489 167 D N -1.442 119.099 120.400 0.234 0.000 2.183 167 D HA -0.195 4.446 4.640 0.001 0.000 0.203 167 D C 2.051 178.421 176.300 0.118 0.000 0.969 167 D CA 0.928 55.006 54.000 0.130 0.000 0.842 167 D CB -0.566 40.284 40.800 0.083 0.000 0.957 167 D HN 0.253 nan 8.370 nan 0.000 0.484 168 Y N 1.432 121.748 120.300 0.027 0.000 2.181 168 Y HA -0.125 4.425 4.550 0.000 0.000 0.288 168 Y C 2.174 178.096 175.900 0.037 0.000 1.146 168 Y CA 1.040 59.156 58.100 0.027 0.000 1.164 168 Y CB -0.344 38.151 38.460 0.058 0.000 0.982 168 Y HN -0.097 nan 8.280 nan 0.000 0.515 169 I N -1.289 119.344 120.570 0.104 0.000 2.163 169 I HA -0.419 3.752 4.170 0.001 0.000 0.243 169 I C 2.480 178.533 176.117 -0.107 0.000 1.085 169 I CA 1.439 62.725 61.300 -0.024 0.000 1.347 169 I CB -0.723 37.291 38.000 0.022 0.000 1.044 169 I HN 0.284 nan 8.210 nan 0.000 0.408 170 C N 0.630 119.895 119.300 -0.057 0.000 2.413 170 C HA -0.155 4.306 4.460 0.001 0.000 0.276 170 C C 3.209 178.149 174.990 -0.084 0.000 1.248 170 C CA 1.503 60.480 59.018 -0.068 0.000 1.742 170 C CB -1.217 26.505 27.740 -0.030 0.000 2.017 170 C HN 0.640 nan 8.230 nan 0.000 0.481 171 S N 0.667 116.306 115.700 -0.102 0.000 2.481 171 S HA 0.013 4.484 4.470 0.001 0.000 0.231 171 S C 1.762 176.263 174.600 -0.164 0.000 0.996 171 S CA 1.265 59.395 58.200 -0.117 0.000 0.942 171 S CB -0.527 62.609 63.200 -0.107 0.000 0.768 171 S HN 0.661 nan 8.310 nan 0.000 0.520 172 G N 0.723 109.385 108.800 -0.230 0.000 2.777 172 G HA2 0.307 4.268 3.960 0.001 0.000 0.211 172 G HA3 0.307 4.268 3.960 0.001 0.000 0.211 172 G C 1.176 175.995 174.900 -0.135 0.000 1.149 172 G CA -0.020 44.947 45.100 -0.221 0.000 0.785 172 G HN 0.494 nan 8.290 nan 0.000 0.536 173 L N 0.916 122.075 121.223 -0.106 0.000 2.408 173 L HA 0.196 4.536 4.340 0.001 0.000 0.215 173 L C 1.673 178.526 176.870 -0.028 0.000 1.081 173 L CA 0.145 54.952 54.840 -0.055 0.000 0.840 173 L CB 0.092 42.126 42.059 -0.043 0.000 1.002 173 L HN 0.212 nan 8.230 nan 0.000 0.468 174 S N 0.000 115.675 115.700 -0.042 0.000 2.498 174 S HA 0.000 4.471 4.470 0.001 0.000 0.327 174 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 174 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517