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 1qna_1_A DATA FIRST_RESID 17 DATA SEQUENCE HPSGIVPTLQ NIVSTVNLDC KLDLKAIALQ ARNAEYNPKR FAAVIMRIRE DATA SEQUENCE PKTTALIFAS GKMVCTGAKS EDFSKMAARK YARIVQKLGF PAKFKDFKIQ DATA SEQUENCE NIVGSCDVKF PIRLEGLAYS HAAFSSYEPE LFPGLIYRMK VPKIVLLIFV DATA SEQUENCE SGKIVITGAK MRDETYKAFE NIYPVLSEFR KI 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 17 H HA 0.000 nan 4.556 nan 0.000 0.296 17 H C 0.000 175.280 175.328 -0.079 0.000 0.993 17 H CA 0.000 55.998 56.048 -0.083 0.000 1.023 17 H CB 0.000 29.682 29.762 -0.133 0.000 1.292 18 P HA -0.155 nan 4.420 nan 0.000 0.221 18 P C 1.583 178.836 177.300 -0.079 0.000 1.145 18 P CA 1.332 64.411 63.100 -0.035 0.000 0.795 18 P CB 0.244 31.923 31.700 -0.035 0.000 0.775 19 S N -0.919 114.683 115.700 -0.163 0.000 2.423 19 S HA 0.085 4.554 4.470 -0.000 0.000 0.231 19 S C 1.880 176.331 174.600 -0.248 0.000 1.014 19 S CA 1.101 59.040 58.200 -0.435 0.000 0.965 19 S CB -1.440 61.311 63.200 -0.748 0.000 0.785 19 S HN 0.331 nan 8.310 nan 0.000 0.495 20 G N 0.676 109.423 108.800 -0.089 0.000 2.176 20 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.253 20 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.253 20 G C -0.035 174.826 174.900 -0.065 0.000 0.979 20 G CA 0.246 45.314 45.100 -0.052 0.000 0.641 20 G HN 0.593 nan 8.290 nan 0.000 0.530 21 I N 0.807 121.349 120.570 -0.047 0.000 2.433 21 I HA 0.538 4.708 4.170 -0.000 0.000 0.292 21 I C -0.082 175.925 176.117 -0.182 0.000 1.001 21 I CA -1.264 59.991 61.300 -0.075 0.000 1.119 21 I CB 2.255 40.264 38.000 0.016 0.000 1.289 21 I HN -0.124 nan 8.210 nan 0.000 0.438 22 V N 7.163 126.879 119.914 -0.331 0.000 2.357 22 V HA 0.329 4.449 4.120 -0.000 0.000 0.284 22 V C -2.208 173.712 176.094 -0.290 0.000 1.018 22 V CA -1.790 60.218 62.300 -0.487 0.000 0.841 22 V CB 1.249 32.682 31.823 -0.650 0.000 0.991 22 V HN 0.582 nan 8.190 nan 0.000 0.437 23 P HA 0.128 nan 4.420 nan 0.000 0.265 23 P C -0.071 177.224 177.300 -0.008 0.000 1.193 23 P CA 0.263 63.274 63.100 -0.147 0.000 0.765 23 P CB 0.289 31.966 31.700 -0.037 0.000 0.823 24 T N 4.190 118.718 114.554 -0.043 0.000 2.780 24 T HA 0.281 4.631 4.350 -0.000 0.000 0.294 24 T C 0.340 175.053 174.700 0.021 0.000 0.949 24 T CA -0.437 61.661 62.100 -0.003 0.000 1.074 24 T CB 0.036 68.890 68.868 -0.023 0.000 0.910 24 T HN 0.172 nan 8.240 nan 0.000 0.501 25 L N 3.970 125.221 121.223 0.048 0.000 2.410 25 L HA 0.182 4.522 4.340 -0.000 0.000 0.273 25 L C 1.393 178.291 176.870 0.047 0.000 1.144 25 L CA -0.277 54.591 54.840 0.046 0.000 0.863 25 L CB 0.592 42.687 42.059 0.059 0.000 1.140 25 L HN 0.643 nan 8.230 nan 0.000 0.463 26 Q N 1.856 121.679 119.800 0.038 0.000 2.391 26 Q HA 0.176 4.516 4.340 -0.000 0.000 0.243 26 Q C -0.130 175.895 176.000 0.042 0.000 0.874 26 Q CA 0.279 56.103 55.803 0.035 0.000 0.950 26 Q CB 0.764 29.515 28.738 0.023 0.000 1.103 26 Q HN 0.681 nan 8.270 nan 0.000 0.544 27 N N -0.132 118.596 118.700 0.046 0.000 2.446 27 N HA 0.309 5.048 4.740 -0.000 0.000 0.272 27 N C -1.924 173.619 175.510 0.056 0.000 1.127 27 N CA -0.287 52.793 53.050 0.051 0.000 0.896 27 N CB 1.397 39.906 38.487 0.037 0.000 1.658 27 N HN -0.201 nan 8.380 nan 0.000 0.483 28 I N 2.437 123.051 120.570 0.073 0.000 2.533 28 I HA 0.458 4.628 4.170 -0.000 0.000 0.290 28 I C -0.666 175.493 176.117 0.072 0.000 1.056 28 I CA -0.848 60.497 61.300 0.076 0.000 1.057 28 I CB 1.641 39.712 38.000 0.118 0.000 1.240 28 I HN 0.275 nan 8.210 nan 0.000 0.423 29 V N 5.114 125.052 119.914 0.041 0.000 2.448 29 V HA 0.635 4.755 4.120 -0.000 0.000 0.295 29 V C 0.118 176.206 176.094 -0.010 0.000 1.025 29 V CA -0.338 61.978 62.300 0.027 0.000 0.859 29 V CB 1.859 33.687 31.823 0.009 0.000 0.988 29 V HN 0.956 nan 8.190 nan 0.000 0.431 30 S N 2.787 118.481 115.700 -0.011 0.000 2.627 30 S HA 0.932 5.402 4.470 -0.000 0.000 0.283 30 S C -0.478 174.045 174.600 -0.128 0.000 1.127 30 S CA -0.521 57.590 58.200 -0.148 0.000 0.863 30 S CB 2.452 65.541 63.200 -0.185 0.000 1.121 30 S HN 0.907 nan 8.310 nan 0.000 0.479 31 T N -1.857 112.537 114.554 -0.267 0.000 2.906 31 T HA 0.823 5.172 4.350 -0.000 0.000 0.295 31 T C -0.915 173.650 174.700 -0.225 0.000 1.061 31 T CA -0.788 61.212 62.100 -0.165 0.000 1.000 31 T CB 1.324 70.107 68.868 -0.141 0.000 1.103 31 T HN 1.479 nan 8.240 nan 0.000 0.486 32 V N 1.150 120.986 119.914 -0.130 0.000 3.120 32 V HA 0.695 4.815 4.120 -0.000 0.000 0.303 32 V C -1.762 174.247 176.094 -0.142 0.000 1.238 32 V CA -0.947 61.229 62.300 -0.206 0.000 1.008 32 V CB 2.406 33.987 31.823 -0.403 0.000 1.064 32 V HN 1.099 nan 8.190 nan 0.000 0.434 33 N N 4.397 123.008 118.700 -0.150 0.000 2.501 33 N HA 0.400 5.140 4.740 -0.000 0.000 0.245 33 N C 0.640 176.123 175.510 -0.046 0.000 0.974 33 N CA -0.387 52.618 53.050 -0.075 0.000 0.941 33 N CB 1.176 39.627 38.487 -0.061 0.000 1.122 33 N HN 0.725 nan 8.380 nan 0.000 0.507 34 L N 1.547 122.769 121.223 -0.002 0.000 2.456 34 L HA -0.032 4.307 4.340 -0.000 0.000 0.224 34 L C 0.262 177.162 176.870 0.050 0.000 1.148 34 L CA 0.478 55.347 54.840 0.049 0.000 0.825 34 L CB -0.520 41.574 42.059 0.059 0.000 0.937 34 L HN 0.616 nan 8.230 nan 0.000 0.450 35 D N 0.047 120.461 120.400 0.025 0.000 2.705 35 D HA -0.198 4.442 4.640 -0.000 0.000 0.240 35 D C -0.562 175.763 176.300 0.041 0.000 1.137 35 D CA 0.801 54.817 54.000 0.027 0.000 0.677 35 D CB -0.840 39.979 40.800 0.032 0.000 1.049 35 D HN 0.516 nan 8.370 nan 0.000 0.427 36 C N -0.774 118.550 119.300 0.040 0.000 3.268 36 C HA 0.566 5.026 4.460 -0.000 0.000 0.374 36 C C -0.580 174.437 174.990 0.045 0.000 1.126 36 C CA -1.542 57.511 59.018 0.058 0.000 1.162 36 C CB 1.286 29.084 27.740 0.096 0.000 1.503 36 C HN 0.133 nan 8.230 nan 0.000 0.538 37 K N 2.009 122.442 120.400 0.056 0.000 2.382 37 K HA 0.597 4.917 4.320 -0.000 0.000 0.275 37 K C -0.433 176.190 176.600 0.038 0.000 1.009 37 K CA 0.126 56.437 56.287 0.040 0.000 0.970 37 K CB 0.397 32.928 32.500 0.052 0.000 0.934 37 K HN 0.775 nan 8.250 nan 0.000 0.479 38 L N 1.451 122.632 121.223 -0.070 0.000 2.362 38 L HA 0.248 4.588 4.340 -0.000 0.000 0.271 38 L C 0.009 176.773 176.870 -0.177 0.000 1.002 38 L CA -1.029 53.642 54.840 -0.282 0.000 0.818 38 L CB 1.844 43.634 42.059 -0.448 0.000 1.298 38 L HN 0.464 nan 8.230 nan 0.000 0.420 39 D N 2.654 122.974 120.400 -0.133 0.000 2.456 39 D HA 0.233 4.873 4.640 -0.000 0.000 0.219 39 D C 0.875 177.088 176.300 -0.146 0.000 1.126 39 D CA -0.153 53.852 54.000 0.008 0.000 0.890 39 D CB 1.046 41.989 40.800 0.239 0.000 1.025 39 D HN 0.422 nan 8.370 nan 0.000 0.511 40 L N 3.140 124.215 121.223 -0.247 0.000 2.046 40 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 40 L C 2.765 179.373 176.870 -0.437 0.000 1.077 40 L CA 1.553 56.094 54.840 -0.499 0.000 0.747 40 L CB -0.687 40.872 42.059 -0.834 0.000 0.896 40 L HN 0.420 nan 8.230 nan 0.000 0.432 41 K N 0.484 120.794 120.400 -0.152 0.000 2.097 41 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 41 K C 2.176 178.797 176.600 0.034 0.000 1.049 41 K CA 1.506 57.822 56.287 0.049 0.000 0.933 41 K CB -1.068 31.514 32.500 0.136 0.000 0.717 41 K HN 0.451 nan 8.250 nan 0.000 0.442 42 A N 0.679 123.524 122.820 0.042 0.000 1.897 42 A HA 0.117 4.437 4.320 -0.000 0.000 0.215 42 A C 2.413 180.050 177.584 0.089 0.000 1.181 42 A CA 1.320 53.414 52.037 0.096 0.000 0.620 42 A CB -0.194 18.918 19.000 0.187 0.000 0.821 42 A HN 0.475 nan 8.150 nan 0.000 0.443 43 I N -0.198 120.386 120.570 0.023 0.000 2.252 43 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 43 I C 2.943 179.047 176.117 -0.021 0.000 1.102 43 I CA 1.007 62.300 61.300 -0.011 0.000 1.385 43 I CB -0.335 37.562 38.000 -0.171 0.000 1.064 43 I HN 0.351 nan 8.210 nan 0.000 0.414 44 A N 0.862 123.647 122.820 -0.057 0.000 1.972 44 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 44 A C 2.265 179.876 177.584 0.044 0.000 1.169 44 A CA 1.437 53.475 52.037 0.002 0.000 0.635 44 A CB -0.646 18.391 19.000 0.062 0.000 0.810 44 A HN 0.403 nan 8.150 nan 0.000 0.446 45 L N -1.535 119.717 121.223 0.049 0.000 2.162 45 L HA -0.117 4.222 4.340 -0.000 0.000 0.205 45 L C 2.805 179.702 176.870 0.045 0.000 1.086 45 L CA 0.987 55.858 54.840 0.051 0.000 0.778 45 L CB -0.479 41.612 42.059 0.053 0.000 0.928 45 L HN 0.425 nan 8.230 nan 0.000 0.446 46 Q N 0.393 120.224 119.800 0.051 0.000 2.049 46 Q HA 0.051 4.390 4.340 -0.000 0.000 0.198 46 Q C 1.144 177.172 176.000 0.046 0.000 0.971 46 Q CA 0.748 56.582 55.803 0.051 0.000 0.833 46 Q CB -0.055 28.726 28.738 0.070 0.000 0.896 46 Q HN 0.477 nan 8.270 nan 0.000 0.434 47 A N 0.437 123.285 122.820 0.047 0.000 2.386 47 A HA 0.389 4.709 4.320 -0.000 0.000 0.246 47 A C 1.190 178.796 177.584 0.038 0.000 1.089 47 A CA 0.696 52.759 52.037 0.043 0.000 0.790 47 A CB 0.244 19.269 19.000 0.042 0.000 1.042 47 A HN 0.425 nan 8.150 nan 0.000 0.497 48 R N 0.363 120.885 120.500 0.036 0.000 2.191 48 R HA 0.075 4.415 4.340 -0.000 0.000 0.196 48 R C 0.969 177.290 176.300 0.035 0.000 0.991 48 R CA 1.066 57.185 56.100 0.031 0.000 1.075 48 R CB -1.287 29.027 30.300 0.024 0.000 1.040 48 R HN 0.999 nan 8.270 nan 0.000 0.526 49 N N 0.916 119.641 118.700 0.042 0.000 2.484 49 N HA 0.371 5.111 4.740 -0.000 0.000 0.245 49 N C -0.120 175.425 175.510 0.058 0.000 1.184 49 N CA 0.301 53.382 53.050 0.052 0.000 0.884 49 N CB 0.656 39.182 38.487 0.066 0.000 1.182 49 N HN 0.477 nan 8.380 nan 0.000 0.493 50 A N 1.419 124.267 122.820 0.046 0.000 2.374 50 A HA 0.489 4.809 4.320 -0.000 0.000 0.317 50 A C -0.720 176.894 177.584 0.051 0.000 1.094 50 A CA -0.788 51.273 52.037 0.040 0.000 0.765 50 A CB 1.319 20.333 19.000 0.023 0.000 1.268 50 A HN 0.539 nan 8.150 nan 0.000 0.438 51 E N 0.690 120.927 120.200 0.061 0.000 2.275 51 E HA 0.592 4.942 4.350 -0.000 0.000 0.270 51 E C -2.097 174.598 176.600 0.159 0.000 0.882 51 E CA -0.628 55.823 56.400 0.086 0.000 0.758 51 E CB 1.920 31.654 29.700 0.056 0.000 1.195 51 E HN 0.605 nan 8.360 nan 0.000 0.419 52 Y N 3.292 123.588 120.300 -0.008 0.000 2.361 52 Y HA 0.469 5.019 4.550 -0.000 0.000 0.328 52 Y C -1.885 174.015 175.900 0.000 0.000 1.044 52 Y CA -1.231 56.861 58.100 -0.013 0.000 1.085 52 Y CB 2.021 40.464 38.460 -0.029 0.000 1.194 52 Y HN 0.719 nan 8.280 nan 0.000 0.438 53 N N 8.583 127.093 118.700 -0.315 0.000 2.640 53 N HA 0.368 5.108 4.740 -0.000 0.000 0.262 53 N C -2.503 172.759 175.510 -0.413 0.000 1.174 53 N CA -2.290 50.537 53.050 -0.371 0.000 0.791 53 N CB 1.989 40.394 38.487 -0.135 0.000 1.279 53 N HN 0.358 nan 8.380 nan 0.000 0.535 54 P HA -0.146 nan 4.420 nan 0.000 0.221 54 P C 0.714 177.922 177.300 -0.153 0.000 1.145 54 P CA 0.896 63.772 63.100 -0.373 0.000 0.795 54 P CB 0.516 31.996 31.700 -0.367 0.000 0.775 55 K N -0.089 120.227 120.400 -0.142 0.000 2.211 55 K HA -0.086 4.234 4.320 -0.000 0.000 0.203 55 K C 2.272 178.862 176.600 -0.018 0.000 1.050 55 K CA 0.874 57.123 56.287 -0.064 0.000 0.945 55 K CB -0.278 32.187 32.500 -0.059 0.000 0.732 55 K HN 0.204 nan 8.250 nan 0.000 0.451 56 R N -1.464 119.031 120.500 -0.008 0.000 2.087 56 R HA 0.082 4.422 4.340 -0.000 0.000 0.216 56 R C -0.264 176.156 176.300 0.200 0.000 1.114 56 R CA 0.415 56.553 56.100 0.063 0.000 1.002 56 R CB 0.457 30.782 30.300 0.041 0.000 0.903 56 R HN -0.011 nan 8.270 nan 0.000 0.445 57 F N -1.784 118.149 119.950 -0.028 0.000 2.641 57 F HA 0.423 4.950 4.527 -0.000 0.000 0.308 57 F C -0.384 175.451 175.800 0.058 0.000 1.105 57 F CA -1.187 56.827 58.000 0.024 0.000 0.964 57 F CB 1.667 40.682 39.000 0.026 0.000 1.294 57 F HN -0.021 nan 8.300 nan 0.000 0.442 58 A N 2.935 125.412 122.820 -0.572 0.000 2.239 58 A HA 0.579 4.899 4.320 -0.000 0.000 0.209 58 A C 0.505 177.942 177.584 -0.245 0.000 1.171 58 A CA 0.956 52.824 52.037 -0.282 0.000 0.768 58 A CB -1.041 17.841 19.000 -0.197 0.000 0.790 58 A HN 0.961 nan 8.150 nan 0.000 0.478 59 A N -1.083 121.492 122.820 -0.409 0.000 2.356 59 A HA 0.633 4.952 4.320 -0.000 0.000 0.323 59 A C -0.442 177.080 177.584 -0.104 0.000 1.119 59 A CA -0.438 51.288 52.037 -0.517 0.000 0.790 59 A CB 1.176 19.532 19.000 -1.074 0.000 1.273 59 A HN 0.260 nan 8.150 nan 0.000 0.452 60 V N 2.290 122.029 119.914 -0.293 0.000 2.461 60 V HA 0.243 4.363 4.120 -0.000 0.000 0.275 60 V C -0.159 175.851 176.094 -0.140 0.000 1.047 60 V CA 0.139 62.331 62.300 -0.181 0.000 0.955 60 V CB 0.830 32.453 31.823 -0.332 0.000 0.988 60 V HN 0.625 nan 8.190 nan 0.000 0.471 61 I N 6.425 126.977 120.570 -0.030 0.000 2.331 61 I HA 0.499 4.669 4.170 -0.000 0.000 0.292 61 I C -0.022 176.079 176.117 -0.026 0.000 0.998 61 I CA 0.101 61.377 61.300 -0.039 0.000 1.267 61 I CB 1.244 39.249 38.000 0.008 0.000 1.386 61 I HN 0.535 nan 8.210 nan 0.000 0.476 62 M N 6.359 125.931 119.600 -0.046 0.000 2.501 62 M HA 0.572 5.052 4.480 -0.000 0.000 0.293 62 M C -1.475 174.909 176.300 0.139 0.000 1.192 62 M CA -0.513 54.817 55.300 0.050 0.000 0.886 62 M CB 2.502 35.149 32.600 0.078 0.000 1.710 62 M HN 0.532 nan 8.290 nan 0.000 0.457 63 R N 3.602 124.228 120.500 0.211 0.000 2.744 63 R HA 0.773 5.112 4.340 -0.000 0.000 0.279 63 R C -1.203 175.212 176.300 0.192 0.000 0.977 63 R CA -0.786 55.457 56.100 0.238 0.000 0.906 63 R CB 2.490 32.858 30.300 0.113 0.000 1.197 63 R HN 0.777 nan 8.270 nan 0.000 0.463 64 I N -2.190 118.461 120.570 0.135 0.000 2.892 64 I HA 0.491 4.661 4.170 -0.000 0.000 0.306 64 I C 0.708 176.813 176.117 -0.021 0.000 1.078 64 I CA -1.080 60.200 61.300 -0.034 0.000 1.032 64 I CB 2.592 40.441 38.000 -0.252 0.000 1.229 64 I HN 0.549 nan 8.210 nan 0.000 0.435 65 R N 0.752 121.225 120.500 -0.045 0.000 2.119 65 R HA 0.185 4.525 4.340 -0.000 0.000 0.222 65 R C -0.291 175.967 176.300 -0.071 0.000 1.088 65 R CA 0.939 57.013 56.100 -0.045 0.000 0.984 65 R CB 0.423 30.699 30.300 -0.040 0.000 0.884 65 R HN 0.672 nan 8.270 nan 0.000 0.447 66 E N 0.310 120.456 120.200 -0.091 0.000 2.294 66 E HA 0.286 4.636 4.350 -0.000 0.000 0.272 66 E C -2.641 173.889 176.600 -0.116 0.000 0.896 66 E CA -2.198 54.132 56.400 -0.117 0.000 0.802 66 E CB 2.117 31.756 29.700 -0.103 0.000 1.267 66 E HN 0.030 nan 8.360 nan 0.000 0.406 67 P HA 0.089 nan 4.420 nan 0.000 0.275 67 P C -0.227 177.006 177.300 -0.111 0.000 1.227 67 P CA -0.345 62.628 63.100 -0.212 0.000 0.781 67 P CB 0.714 32.292 31.700 -0.204 0.000 0.906 68 K N 2.675 123.004 120.400 -0.117 0.000 2.361 68 K HA 0.179 4.498 4.320 -0.000 0.000 0.283 68 K C -0.288 176.323 176.600 0.018 0.000 1.078 68 K CA 0.436 56.697 56.287 -0.043 0.000 1.041 68 K CB -0.579 31.891 32.500 -0.050 0.000 0.932 68 K HN 0.618 nan 8.250 nan 0.000 0.462 69 T N -0.076 114.530 114.554 0.087 0.000 2.787 69 T HA 0.408 4.758 4.350 -0.000 0.000 0.297 69 T C -0.686 174.138 174.700 0.206 0.000 1.221 69 T CA -0.921 61.275 62.100 0.161 0.000 1.006 69 T CB 1.892 70.921 68.868 0.269 0.000 1.328 69 T HN 0.262 nan 8.240 nan 0.000 0.509 70 T N 0.954 115.591 114.554 0.138 0.000 2.881 70 T HA 0.779 5.129 4.350 -0.000 0.000 0.290 70 T C -0.564 174.067 174.700 -0.115 0.000 1.000 70 T CA -0.572 61.557 62.100 0.049 0.000 0.978 70 T CB 1.351 70.228 68.868 0.016 0.000 0.997 70 T HN 1.092 nan 8.240 nan 0.000 0.443 71 A N 3.252 125.844 122.820 -0.379 0.000 2.340 71 A HA 0.900 5.220 4.320 -0.000 0.000 0.331 71 A C -0.916 176.488 177.584 -0.300 0.000 1.140 71 A CA -0.765 50.945 52.037 -0.545 0.000 0.801 71 A CB 0.763 18.959 19.000 -1.340 0.000 1.234 71 A HN 0.820 nan 8.150 nan 0.000 0.469 72 L N 2.663 123.766 121.223 -0.199 0.000 2.316 72 L HA 0.483 4.823 4.340 -0.000 0.000 0.280 72 L C -1.012 175.645 176.870 -0.354 0.000 1.006 72 L CA -0.072 54.631 54.840 -0.229 0.000 0.836 72 L CB 1.152 43.214 42.059 0.005 0.000 1.221 72 L HN 0.559 nan 8.230 nan 0.000 0.418 73 I N 3.174 123.447 120.570 -0.495 0.000 2.362 73 I HA 0.405 4.575 4.170 -0.000 0.000 0.289 73 I C -0.587 175.200 176.117 -0.549 0.000 0.994 73 I CA -0.292 60.788 61.300 -0.366 0.000 1.158 73 I CB 1.229 39.076 38.000 -0.255 0.000 1.315 73 I HN 0.320 nan 8.210 nan 0.000 0.451 74 F N 3.153 123.024 119.950 -0.131 0.000 2.483 74 F HA 0.491 5.017 4.527 -0.000 0.000 0.329 74 F C 1.367 177.075 175.800 -0.154 0.000 1.064 74 F CA -0.635 57.279 58.000 -0.144 0.000 0.986 74 F CB 1.376 40.301 39.000 -0.125 0.000 1.218 74 F HN 0.483 nan 8.300 nan 0.000 0.484 75 A N 0.407 123.248 122.820 0.035 0.000 2.024 75 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 75 A C 2.128 179.707 177.584 -0.009 0.000 1.164 75 A CA 2.051 54.070 52.037 -0.031 0.000 0.643 75 A CB -1.213 17.779 19.000 -0.013 0.000 0.806 75 A HN 0.765 nan 8.150 nan 0.000 0.451 76 S N -2.112 113.604 115.700 0.026 0.000 2.481 76 S HA 0.294 4.764 4.470 -0.000 0.000 0.231 76 S C 1.590 176.191 174.600 0.001 0.000 0.996 76 S CA 1.268 59.470 58.200 0.003 0.000 0.942 76 S CB -0.343 62.845 63.200 -0.021 0.000 0.768 76 S HN 1.907 nan 8.310 nan 0.000 0.520 77 G N 0.561 109.366 108.800 0.008 0.000 2.213 77 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.226 77 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.226 77 G C 0.021 174.934 174.900 0.022 0.000 0.992 77 G CA -0.031 45.068 45.100 -0.001 0.000 0.632 77 G HN 0.459 nan 8.290 nan 0.000 0.511 78 K N 0.340 120.763 120.400 0.039 0.000 2.258 78 K HA 0.654 4.974 4.320 -0.000 0.000 0.264 78 K C 0.256 176.953 176.600 0.162 0.000 1.007 78 K CA -0.037 56.270 56.287 0.033 0.000 0.941 78 K CB 1.311 33.771 32.500 -0.067 0.000 0.966 78 K HN 0.513 nan 8.250 nan 0.000 0.480 79 M N 1.177 120.846 119.600 0.115 0.000 2.421 79 M HA 0.281 4.761 4.480 -0.000 0.000 0.287 79 M C -1.724 174.645 176.300 0.116 0.000 1.183 79 M CA -0.813 54.578 55.300 0.151 0.000 0.916 79 M CB 2.065 34.705 32.600 0.066 0.000 1.701 79 M HN 0.195 nan 8.290 nan 0.000 0.470 80 V N 3.043 123.047 119.914 0.151 0.000 2.495 80 V HA 0.546 4.666 4.120 -0.000 0.000 0.298 80 V C -0.958 175.155 176.094 0.032 0.000 1.031 80 V CA -0.687 61.674 62.300 0.102 0.000 0.871 80 V CB 1.597 33.528 31.823 0.179 0.000 0.988 80 V HN 0.964 nan 8.190 nan 0.000 0.432 81 C N 5.270 124.602 119.300 0.053 0.000 2.345 81 C HA 0.896 5.356 4.460 -0.000 0.000 0.323 81 C C 0.367 175.408 174.990 0.085 0.000 1.276 81 C CA 0.076 59.135 59.018 0.069 0.000 1.543 81 C CB 0.426 28.291 27.740 0.208 0.000 2.211 81 C HN 1.096 nan 8.230 nan 0.000 0.493 82 T N 1.628 116.223 114.554 0.069 0.000 2.916 82 T HA 0.751 5.101 4.350 -0.000 0.000 0.292 82 T C 0.800 175.548 174.700 0.081 0.000 1.064 82 T CA 0.364 62.504 62.100 0.066 0.000 1.011 82 T CB 1.392 70.280 68.868 0.034 0.000 1.152 82 T HN 2.247 nan 8.240 nan 0.000 0.510 83 G N 0.351 109.193 108.800 0.069 0.000 2.241 83 G HA2 0.035 3.995 3.960 -0.000 0.000 0.244 83 G HA3 0.035 3.995 3.960 -0.000 0.000 0.244 83 G C 0.517 175.460 174.900 0.071 0.000 0.998 83 G CA 0.029 45.166 45.100 0.062 0.000 0.621 83 G HN 1.617 nan 8.290 nan 0.000 0.519 84 A N 0.073 122.959 122.820 0.109 0.000 2.466 84 A HA 0.604 4.924 4.320 -0.000 0.000 0.238 84 A C 1.349 179.019 177.584 0.143 0.000 1.074 84 A CA 0.975 53.093 52.037 0.135 0.000 0.774 84 A CB 0.357 19.490 19.000 0.221 0.000 1.015 84 A HN 0.160 nan 8.150 nan 0.000 0.498 85 K N 0.195 120.706 120.400 0.184 0.000 2.393 85 K HA 0.097 4.417 4.320 -0.000 0.000 0.193 85 K C 0.361 177.106 176.600 0.242 0.000 1.026 85 K CA 1.042 57.446 56.287 0.194 0.000 1.064 85 K CB -0.244 32.358 32.500 0.170 0.000 0.833 85 K HN 0.862 nan 8.250 nan 0.000 0.521 86 S N -1.330 114.550 115.700 0.299 0.000 2.615 86 S HA 0.339 4.808 4.470 -0.000 0.000 0.269 86 S C 0.375 175.066 174.600 0.153 0.000 1.161 86 S CA -0.775 57.524 58.200 0.164 0.000 0.817 86 S CB 1.492 64.718 63.200 0.043 0.000 1.131 86 S HN -0.114 nan 8.310 nan 0.000 0.467 87 E N 1.072 121.330 120.200 0.097 0.000 2.077 87 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 87 E C 0.964 177.645 176.600 0.136 0.000 0.989 87 E CA 1.783 58.270 56.400 0.146 0.000 0.800 87 E CB -0.215 29.555 29.700 0.116 0.000 0.746 87 E HN 0.639 nan 8.360 nan 0.000 0.452 88 D N -0.108 120.287 120.400 -0.008 0.000 2.097 88 D HA -0.143 4.497 4.640 -0.000 0.000 0.195 88 D C 1.669 177.949 176.300 -0.033 0.000 0.989 88 D CA 0.895 54.836 54.000 -0.097 0.000 0.827 88 D CB -0.301 40.345 40.800 -0.257 0.000 0.966 88 D HN 0.100 nan 8.370 nan 0.000 0.456 89 F N 1.038 121.016 119.950 0.047 0.000 2.161 89 F HA -0.131 4.396 4.527 -0.000 0.000 0.300 89 F C 2.779 178.628 175.800 0.082 0.000 1.089 89 F CA 0.605 58.632 58.000 0.045 0.000 1.282 89 F CB -1.033 37.996 39.000 0.047 0.000 1.010 89 F HN -0.106 nan 8.300 nan 0.000 0.485 90 S N -0.452 115.445 115.700 0.328 0.000 2.368 90 S HA -0.234 4.236 4.470 -0.000 0.000 0.225 90 S C 2.256 177.060 174.600 0.340 0.000 1.030 90 S CA 1.540 59.945 58.200 0.341 0.000 0.999 90 S CB -0.255 63.169 63.200 0.373 0.000 0.844 90 S HN 0.371 nan 8.310 nan 0.000 0.459 91 K N 0.008 120.507 120.400 0.164 0.000 2.057 91 K HA 0.003 4.323 4.320 -0.000 0.000 0.206 91 K C 2.228 178.751 176.600 -0.128 0.000 1.050 91 K CA 1.369 57.473 56.287 -0.306 0.000 0.935 91 K CB -0.185 31.925 32.500 -0.650 0.000 0.715 91 K HN 0.397 nan 8.250 nan 0.000 0.439 92 M N 0.059 119.642 119.600 -0.028 0.000 2.117 92 M HA -0.149 4.331 4.480 -0.000 0.000 0.262 92 M C 2.313 178.618 176.300 0.009 0.000 1.065 92 M CA 1.732 57.018 55.300 -0.023 0.000 1.114 92 M CB -0.225 32.418 32.600 0.071 0.000 1.361 92 M HN 0.260 nan 8.290 nan 0.000 0.408 93 A N 0.327 123.208 122.820 0.102 0.000 1.873 93 A HA -0.025 4.295 4.320 -0.000 0.000 0.215 93 A C 2.381 180.099 177.584 0.224 0.000 1.186 93 A CA 1.823 53.915 52.037 0.092 0.000 0.616 93 A CB -1.012 18.113 19.000 0.209 0.000 0.823 93 A HN 0.482 nan 8.150 nan 0.000 0.442 94 A N -0.154 122.902 122.820 0.393 0.000 1.908 94 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 94 A C 2.244 180.104 177.584 0.460 0.000 1.181 94 A CA 1.605 53.984 52.037 0.569 0.000 0.627 94 A CB -0.505 18.902 19.000 0.678 0.000 0.818 94 A HN 0.545 nan 8.150 nan 0.000 0.445 95 R N -0.369 120.185 120.500 0.091 0.000 2.120 95 R HA -0.098 4.241 4.340 -0.000 0.000 0.234 95 R C 2.128 178.380 176.300 -0.080 0.000 1.123 95 R CA 1.512 57.462 56.100 -0.251 0.000 0.975 95 R CB -0.251 29.722 30.300 -0.544 0.000 0.866 95 R HN 0.530 nan 8.270 nan 0.000 0.446 96 K N -0.377 119.975 120.400 -0.080 0.000 2.097 96 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 96 K C 1.885 178.419 176.600 -0.110 0.000 1.050 96 K CA 1.375 57.574 56.287 -0.146 0.000 0.938 96 K CB -0.119 32.227 32.500 -0.257 0.000 0.718 96 K HN 0.178 nan 8.250 nan 0.000 0.442 97 Y N 0.787 121.125 120.300 0.064 0.000 2.200 97 Y HA -0.157 4.393 4.550 -0.000 0.000 0.290 97 Y C 2.471 178.420 175.900 0.082 0.000 1.137 97 Y CA 1.057 59.199 58.100 0.070 0.000 1.163 97 Y CB -0.615 37.898 38.460 0.089 0.000 0.988 97 Y HN 0.067 nan 8.280 nan 0.000 0.518 98 A N 0.147 123.137 122.820 0.282 0.000 1.940 98 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 98 A C 2.333 180.001 177.584 0.140 0.000 1.176 98 A CA 1.860 54.037 52.037 0.234 0.000 0.631 98 A CB -0.667 18.531 19.000 0.330 0.000 0.814 98 A HN 0.423 nan 8.150 nan 0.000 0.446 99 R N -0.444 120.103 120.500 0.079 0.000 2.075 99 R HA -0.032 4.308 4.340 -0.000 0.000 0.232 99 R C 1.972 178.307 176.300 0.059 0.000 1.126 99 R CA 1.439 57.565 56.100 0.043 0.000 0.963 99 R CB -0.354 29.941 30.300 -0.008 0.000 0.858 99 R HN 0.569 nan 8.270 nan 0.000 0.435 100 I N 0.228 120.836 120.570 0.063 0.000 2.163 100 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 100 I C 2.249 178.430 176.117 0.107 0.000 1.085 100 I CA 1.190 62.533 61.300 0.072 0.000 1.347 100 I CB -0.198 37.850 38.000 0.080 0.000 1.044 100 I HN 0.038 nan 8.210 nan 0.000 0.408 101 V N 0.262 120.250 119.914 0.124 0.000 2.343 101 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 101 V C 2.414 178.652 176.094 0.239 0.000 1.051 101 V CA 1.824 64.211 62.300 0.145 0.000 1.036 101 V CB -0.686 31.178 31.823 0.068 0.000 0.654 101 V HN 0.467 nan 8.190 nan 0.000 0.451 102 Q N -0.127 119.776 119.800 0.172 0.000 2.061 102 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 102 Q C 2.271 178.340 176.000 0.116 0.000 0.984 102 Q CA 1.665 57.559 55.803 0.151 0.000 0.846 102 Q CB -0.232 28.566 28.738 0.100 0.000 0.902 102 Q HN 0.590 nan 8.270 nan 0.000 0.421 103 K N 0.063 120.518 120.400 0.091 0.000 2.360 103 K HA -0.123 4.197 4.320 -0.000 0.000 0.201 103 K C 1.172 177.812 176.600 0.065 0.000 1.046 103 K CA 0.484 56.807 56.287 0.059 0.000 0.945 103 K CB 0.096 32.622 32.500 0.044 0.000 0.750 103 K HN 0.067 nan 8.250 nan 0.000 0.464 104 L N -0.335 120.965 121.223 0.129 0.000 2.592 104 L HA 0.134 4.474 4.340 -0.000 0.000 0.227 104 L C 1.070 177.937 176.870 -0.006 0.000 1.127 104 L CA 0.907 55.833 54.840 0.144 0.000 0.884 104 L CB -0.018 42.224 42.059 0.307 0.000 1.065 104 L HN 0.416 nan 8.230 nan 0.000 0.457 105 G N -1.805 106.960 108.800 -0.058 0.000 2.144 105 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 105 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 105 G C 0.120 174.760 174.900 -0.434 0.000 0.988 105 G CA -0.370 44.569 45.100 -0.268 0.000 0.659 105 G HN 0.155 nan 8.290 nan 0.000 0.522 106 F N 1.030 120.988 119.950 0.015 0.000 2.450 106 F HA 0.549 5.076 4.527 -0.000 0.000 0.332 106 F C -1.422 174.393 175.800 0.025 0.000 1.093 106 F CA -2.491 55.519 58.000 0.018 0.000 1.003 106 F CB 1.796 40.807 39.000 0.018 0.000 1.151 106 F HN -0.146 nan 8.300 nan 0.000 0.474 107 P HA 0.135 nan 4.420 nan 0.000 0.225 107 P C -0.509 176.869 177.300 0.130 0.000 1.768 107 P CA 0.129 63.298 63.100 0.115 0.000 0.943 107 P CB -0.282 31.466 31.700 0.080 0.000 1.936 108 A N 2.686 125.598 122.820 0.155 0.000 2.462 108 A HA 0.330 4.650 4.320 -0.000 0.000 0.243 108 A C 0.709 178.374 177.584 0.136 0.000 1.076 108 A CA 0.126 52.248 52.037 0.142 0.000 0.773 108 A CB 0.555 19.647 19.000 0.153 0.000 1.010 108 A HN 0.157 nan 8.150 nan 0.000 0.493 109 K N 0.079 120.563 120.400 0.140 0.000 2.401 109 K HA 0.575 4.895 4.320 -0.000 0.000 0.255 109 K C -1.349 175.408 176.600 0.261 0.000 1.062 109 K CA -0.418 55.965 56.287 0.160 0.000 0.999 109 K CB 0.511 33.080 32.500 0.115 0.000 1.415 109 K HN 0.571 nan 8.250 nan 0.000 0.576 110 F N 1.411 121.397 119.950 0.060 0.000 2.708 110 F HA 0.260 4.787 4.527 -0.000 0.000 0.344 110 F C -0.388 175.465 175.800 0.088 0.000 1.447 110 F CA -0.518 57.529 58.000 0.078 0.000 1.140 110 F CB 0.649 39.682 39.000 0.056 0.000 1.657 110 F HN 0.158 nan 8.300 nan 0.000 0.598 111 K N 2.287 122.658 120.400 -0.048 0.000 2.172 111 K HA 0.216 4.536 4.320 -0.000 0.000 0.276 111 K C -0.202 176.343 176.600 -0.093 0.000 1.013 111 K CA -0.080 56.187 56.287 -0.033 0.000 0.913 111 K CB 0.671 33.167 32.500 -0.006 0.000 1.055 111 K HN 0.439 nan 8.250 nan 0.000 0.461 112 D N 2.814 123.195 120.400 -0.032 0.000 2.697 112 D HA -0.264 4.376 4.640 -0.000 0.000 0.235 112 D C -0.405 175.852 176.300 -0.071 0.000 1.167 112 D CA 0.831 54.810 54.000 -0.035 0.000 0.656 112 D CB -1.391 39.378 40.800 -0.052 0.000 1.025 112 D HN 0.415 nan 8.370 nan 0.000 0.419 113 F N 1.251 121.088 119.950 -0.189 0.000 2.578 113 F HA 0.208 4.735 4.527 -0.000 0.000 0.376 113 F C 0.656 176.418 175.800 -0.064 0.000 1.085 113 F CA 0.373 58.258 58.000 -0.192 0.000 1.260 113 F CB 0.542 39.476 39.000 -0.111 0.000 1.095 113 F HN -0.042 nan 8.300 nan 0.000 0.573 114 K N 7.255 127.119 120.400 -0.894 0.000 2.535 114 K HA 0.368 4.688 4.320 -0.000 0.000 0.251 114 K C -1.617 174.600 176.600 -0.638 0.000 0.942 114 K CA -0.862 55.076 56.287 -0.582 0.000 0.798 114 K CB 1.177 33.508 32.500 -0.281 0.000 1.267 114 K HN 0.486 nan 8.250 nan 0.000 0.434 115 I N 4.797 125.133 120.570 -0.391 0.000 2.452 115 I HA 0.030 4.200 4.170 -0.000 0.000 0.287 115 I C 1.121 177.148 176.117 -0.151 0.000 1.079 115 I CA 0.309 61.476 61.300 -0.221 0.000 1.387 115 I CB 1.250 39.209 38.000 -0.069 0.000 1.404 115 I HN 0.734 nan 8.210 nan 0.000 0.522 116 Q N 3.944 123.667 119.800 -0.127 0.000 2.373 116 Q HA 0.126 4.466 4.340 -0.000 0.000 0.210 116 Q C 0.182 176.153 176.000 -0.049 0.000 0.913 116 Q CA 0.536 56.287 55.803 -0.087 0.000 0.911 116 Q CB 0.389 29.076 28.738 -0.085 0.000 1.040 116 Q HN 0.676 nan 8.270 nan 0.000 0.521 117 N N -0.434 118.245 118.700 -0.034 0.000 2.516 117 N HA 0.354 5.094 4.740 -0.000 0.000 0.268 117 N C -1.930 173.577 175.510 -0.004 0.000 1.096 117 N CA -0.234 52.807 53.050 -0.016 0.000 0.954 117 N CB 1.387 39.869 38.487 -0.009 0.000 1.676 117 N HN -0.120 nan 8.380 nan 0.000 0.490 118 I N 2.047 122.614 120.570 -0.005 0.000 2.465 118 I HA 0.493 4.663 4.170 -0.000 0.000 0.291 118 I C -0.662 175.457 176.117 0.004 0.000 1.014 118 I CA -1.059 60.241 61.300 -0.001 0.000 1.093 118 I CB 2.072 40.057 38.000 -0.025 0.000 1.267 118 I HN 0.161 nan 8.210 nan 0.000 0.431 119 V N 4.664 124.587 119.914 0.015 0.000 2.495 119 V HA 0.829 4.949 4.120 -0.000 0.000 0.298 119 V C 0.311 176.417 176.094 0.021 0.000 1.031 119 V CA -0.360 61.954 62.300 0.023 0.000 0.871 119 V CB 1.577 33.418 31.823 0.030 0.000 0.988 119 V HN 0.927 nan 8.190 nan 0.000 0.432 120 G N 2.520 111.333 108.800 0.022 0.000 2.680 120 G HA2 0.829 4.789 3.960 -0.000 0.000 0.290 120 G HA3 0.829 4.789 3.960 -0.000 0.000 0.290 120 G C -0.891 174.016 174.900 0.011 0.000 1.355 120 G CA -0.286 44.822 45.100 0.013 0.000 0.903 120 G HN 0.991 nan 8.290 nan 0.000 0.474 121 S N -2.111 113.578 115.700 -0.018 0.000 2.579 121 S HA 0.802 5.272 4.470 -0.000 0.000 0.272 121 S C -0.311 174.224 174.600 -0.108 0.000 1.141 121 S CA -0.287 57.892 58.200 -0.034 0.000 0.843 121 S CB 1.135 64.329 63.200 -0.010 0.000 1.122 121 S HN 2.026 nan 8.310 nan 0.000 0.468 122 C N -0.315 118.899 119.300 -0.144 0.000 3.336 122 C HA 0.916 5.375 4.460 -0.000 0.000 0.339 122 C C -1.888 173.026 174.990 -0.126 0.000 1.468 122 C CA -0.667 58.223 59.018 -0.214 0.000 1.287 122 C CB 0.838 28.280 27.740 -0.496 0.000 1.682 122 C HN 0.977 nan 8.230 nan 0.000 0.451 123 D N 0.018 120.353 120.400 -0.109 0.000 2.575 123 D HA 0.435 5.075 4.640 -0.000 0.000 0.250 123 D C 0.662 176.947 176.300 -0.026 0.000 1.279 123 D CA -0.331 53.635 54.000 -0.057 0.000 0.925 123 D CB 2.019 42.790 40.800 -0.049 0.000 1.261 123 D HN 1.016 nan 8.370 nan 0.000 0.567 124 V N 1.440 121.322 119.914 -0.054 0.000 3.380 124 V HA 0.154 4.274 4.120 -0.000 0.000 0.268 124 V C 0.805 176.826 176.094 -0.122 0.000 1.168 124 V CA 0.489 62.753 62.300 -0.061 0.000 1.156 124 V CB -1.090 30.532 31.823 -0.335 0.000 0.785 124 V HN 0.761 nan 8.190 nan 0.000 0.487 125 K N 0.514 120.850 120.400 -0.107 0.000 3.129 125 K HA -0.191 4.129 4.320 -0.000 0.000 0.273 125 K C -0.404 176.278 176.600 0.137 0.000 1.123 125 K CA 1.168 57.468 56.287 0.021 0.000 0.800 125 K CB -2.033 30.522 32.500 0.092 0.000 1.238 125 K HN 0.934 nan 8.250 nan 0.000 0.492 126 F N -3.028 116.960 119.950 0.062 0.000 2.650 126 F HA 0.606 5.133 4.527 -0.000 0.000 0.310 126 F C -3.018 172.804 175.800 0.038 0.000 1.112 126 F CA -2.879 55.145 58.000 0.040 0.000 0.986 126 F CB 0.953 39.969 39.000 0.025 0.000 1.285 126 F HN -0.299 nan 8.300 nan 0.000 0.440 127 P HA 0.286 nan 4.420 nan 0.000 0.272 127 P C -0.803 176.635 177.300 0.230 0.000 1.223 127 P CA -0.078 63.121 63.100 0.164 0.000 0.784 127 P CB 1.534 33.309 31.700 0.125 0.000 0.923 128 I N 1.789 122.438 120.570 0.131 0.000 2.509 128 I HA 0.336 4.505 4.170 -0.000 0.000 0.293 128 I C 0.962 177.126 176.117 0.079 0.000 1.020 128 I CA -0.978 60.400 61.300 0.130 0.000 1.088 128 I CB 1.612 39.644 38.000 0.052 0.000 1.267 128 I HN 0.260 nan 8.210 nan 0.000 0.430 129 R N 5.312 125.881 120.500 0.115 0.000 2.608 129 R HA 0.326 4.666 4.340 -0.000 0.000 0.277 129 R C 1.086 177.369 176.300 -0.028 0.000 1.341 129 R CA -0.297 55.852 56.100 0.081 0.000 1.199 129 R CB 0.535 30.936 30.300 0.168 0.000 1.156 129 R HN 0.590 nan 8.270 nan 0.000 0.558 130 L N 1.102 122.225 121.223 -0.166 0.000 2.012 130 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 130 L C 2.413 179.026 176.870 -0.429 0.000 1.073 130 L CA 1.636 56.205 54.840 -0.451 0.000 0.748 130 L CB -0.352 41.156 42.059 -0.919 0.000 0.891 130 L HN 0.617 nan 8.230 nan 0.000 0.431 131 E N 0.278 120.364 120.200 -0.189 0.000 2.077 131 E HA -0.190 4.159 4.350 -0.000 0.000 0.193 131 E C 2.160 178.769 176.600 0.014 0.000 0.989 131 E CA 1.171 57.605 56.400 0.057 0.000 0.800 131 E CB -0.121 29.694 29.700 0.192 0.000 0.746 131 E HN 0.492 nan 8.360 nan 0.000 0.452 132 G N 1.415 110.199 108.800 -0.026 0.000 2.418 132 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 132 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 132 G C 1.556 176.169 174.900 -0.479 0.000 1.158 132 G CA 0.530 45.611 45.100 -0.033 0.000 0.771 132 G HN 0.278 nan 8.290 nan 0.000 0.545 133 L N 0.531 121.321 121.223 -0.722 0.000 2.017 133 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 133 L C 3.280 179.958 176.870 -0.320 0.000 1.073 133 L CA 1.545 55.800 54.840 -0.974 0.000 0.745 133 L CB -0.290 41.449 42.059 -0.533 0.000 0.894 133 L HN 0.287 nan 8.230 nan 0.000 0.432 134 A N -0.980 121.750 122.820 -0.152 0.000 1.908 134 A HA -0.332 3.988 4.320 -0.000 0.000 0.218 134 A C 2.142 179.773 177.584 0.080 0.000 1.181 134 A CA 1.950 53.997 52.037 0.018 0.000 0.627 134 A CB -1.183 17.863 19.000 0.076 0.000 0.818 134 A HN 0.615 nan 8.150 nan 0.000 0.445 135 Y N 1.719 121.998 120.300 -0.035 0.000 2.181 135 Y HA -0.232 4.318 4.550 -0.000 0.000 0.288 135 Y C 2.831 178.731 175.900 -0.000 0.000 1.146 135 Y CA 2.108 60.206 58.100 -0.003 0.000 1.164 135 Y CB -0.134 38.331 38.460 0.008 0.000 0.982 135 Y HN 0.440 nan 8.280 nan 0.000 0.515 136 S N -1.946 113.829 115.700 0.125 0.000 2.562 136 S HA -0.054 4.416 4.470 -0.000 0.000 0.221 136 S C 0.127 174.621 174.600 -0.177 0.000 0.975 136 S CA 0.721 58.950 58.200 0.049 0.000 0.918 136 S CB -0.445 62.870 63.200 0.192 0.000 0.772 136 S HN 0.566 nan 8.310 nan 0.000 0.531 137 H N 0.105 119.202 119.070 0.043 0.000 2.779 137 H HA 0.645 5.201 4.556 -0.000 0.000 0.230 137 H C 1.226 176.581 175.328 0.046 0.000 1.365 137 H CA -0.031 56.120 56.048 0.173 0.000 1.086 137 H CB 0.226 30.169 29.762 0.302 0.000 2.038 137 H HN 0.328 nan 8.280 nan 0.000 0.558 138 A N 0.895 123.699 122.820 -0.027 0.000 1.978 138 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 138 A C 2.377 179.860 177.584 -0.168 0.000 1.170 138 A CA 1.750 53.722 52.037 -0.108 0.000 0.636 138 A CB -0.555 18.327 19.000 -0.197 0.000 0.810 138 A HN 0.538 nan 8.150 nan 0.000 0.448 139 A N -2.027 120.616 122.820 -0.295 0.000 2.172 139 A HA 0.214 4.534 4.320 -0.000 0.000 0.216 139 A C 1.480 178.655 177.584 -0.682 0.000 1.154 139 A CA 1.208 52.922 52.037 -0.538 0.000 0.701 139 A CB -0.518 18.026 19.000 -0.760 0.000 0.789 139 A HN 0.533 nan 8.150 nan 0.000 0.465 140 F N -1.237 118.580 119.950 -0.221 0.000 2.789 140 F HA 0.244 4.770 4.527 -0.000 0.000 0.320 140 F C 0.751 176.269 175.800 -0.470 0.000 1.079 140 F CA -0.095 57.654 58.000 -0.420 0.000 1.205 140 F CB 0.183 38.706 39.000 -0.796 0.000 1.046 140 F HN -0.113 nan 8.300 nan 0.000 0.586 141 S N -0.069 115.559 115.700 -0.119 0.000 2.565 141 S HA 0.641 5.111 4.470 -0.000 0.000 0.290 141 S C -0.191 174.410 174.600 0.003 0.000 1.150 141 S CA -0.627 57.538 58.200 -0.058 0.000 1.058 141 S CB 1.670 64.884 63.200 0.024 0.000 1.032 141 S HN -0.009 nan 8.310 nan 0.000 0.510 142 S N 2.340 118.072 115.700 0.053 0.000 2.756 142 S HA 0.418 4.888 4.470 -0.000 0.000 0.303 142 S C -1.685 173.027 174.600 0.186 0.000 1.135 142 S CA -0.541 57.708 58.200 0.082 0.000 1.066 142 S CB 0.612 63.843 63.200 0.052 0.000 1.008 142 S HN 0.653 nan 8.310 nan 0.000 0.482 143 Y N 2.933 123.245 120.300 0.020 0.000 2.488 143 Y HA 0.439 4.989 4.550 -0.000 0.000 0.330 143 Y C -0.950 174.970 175.900 0.033 0.000 1.013 143 Y CA -1.045 57.071 58.100 0.026 0.000 1.304 143 Y CB 0.791 39.260 38.460 0.016 0.000 1.098 143 Y HN 0.492 nan 8.280 nan 0.000 0.498 144 E N 8.125 128.199 120.200 -0.209 0.000 2.593 144 E HA 0.237 4.587 4.350 -0.000 0.000 0.232 144 E C -2.210 174.218 176.600 -0.286 0.000 1.026 144 E CA -1.926 54.324 56.400 -0.249 0.000 0.772 144 E CB 1.330 30.987 29.700 -0.072 0.000 1.310 144 E HN 0.467 nan 8.360 nan 0.000 0.413 145 P HA -0.181 nan 4.420 nan 0.000 0.218 145 P C 0.759 177.985 177.300 -0.123 0.000 1.146 145 P CA 1.173 64.073 63.100 -0.333 0.000 0.813 145 P CB 0.580 32.042 31.700 -0.396 0.000 0.778 146 E N -0.847 119.289 120.200 -0.106 0.000 2.208 146 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 146 E C 1.962 178.566 176.600 0.006 0.000 0.988 146 E CA 0.478 56.854 56.400 -0.040 0.000 0.828 146 E CB -0.364 29.312 29.700 -0.040 0.000 0.763 146 E HN 0.182 nan 8.360 nan 0.000 0.478 147 L N -0.809 120.429 121.223 0.026 0.000 2.253 147 L HA 0.242 4.582 4.340 -0.000 0.000 0.205 147 L C -0.159 176.840 176.870 0.214 0.000 1.078 147 L CA 1.023 55.916 54.840 0.088 0.000 0.805 147 L CB 0.586 42.688 42.059 0.072 0.000 0.963 147 L HN -0.046 nan 8.230 nan 0.000 0.459 148 F N -1.110 118.847 119.950 0.011 0.000 2.622 148 F HA 0.424 4.951 4.527 -0.000 0.000 0.318 148 F C -2.329 173.526 175.800 0.092 0.000 1.135 148 F CA -1.869 56.170 58.000 0.065 0.000 1.015 148 F CB 1.094 40.136 39.000 0.071 0.000 1.275 148 F HN -0.225 nan 8.300 nan 0.000 0.457 149 P HA 0.075 nan 4.420 nan 0.000 0.222 149 P C 0.297 177.501 177.300 -0.160 0.000 1.147 149 P CA 1.027 64.003 63.100 -0.206 0.000 0.790 149 P CB 0.181 31.789 31.700 -0.154 0.000 0.780 150 G N -0.177 108.271 108.800 -0.587 0.000 2.400 150 G HA2 0.423 4.383 3.960 -0.000 0.000 0.301 150 G HA3 0.423 4.383 3.960 -0.000 0.000 0.301 150 G C -1.075 173.799 174.900 -0.043 0.000 1.154 150 G CA -0.571 44.135 45.100 -0.658 0.000 0.852 150 G HN 0.188 nan 8.290 nan 0.000 0.511 151 L N 2.631 123.755 121.223 -0.166 0.000 2.331 151 L HA 0.375 4.715 4.340 -0.000 0.000 0.278 151 L C -0.313 176.579 176.870 0.038 0.000 1.106 151 L CA -0.921 53.924 54.840 0.008 0.000 0.824 151 L CB 0.487 42.411 42.059 -0.226 0.000 1.142 151 L HN 0.215 nan 8.230 nan 0.000 0.443 152 I N 5.932 126.574 120.570 0.120 0.000 2.301 152 I HA 0.097 4.267 4.170 -0.000 0.000 0.292 152 I C -0.630 175.554 176.117 0.111 0.000 1.046 152 I CA -0.082 61.280 61.300 0.104 0.000 1.282 152 I CB 0.278 38.325 38.000 0.079 0.000 1.409 152 I HN 0.547 nan 8.210 nan 0.000 0.484 153 Y N 6.912 127.224 120.300 0.020 0.000 2.417 153 Y HA 0.396 4.945 4.550 -0.000 0.000 0.336 153 Y C 0.289 176.223 175.900 0.057 0.000 0.961 153 Y CA -0.703 57.416 58.100 0.032 0.000 1.215 153 Y CB 0.770 39.213 38.460 -0.029 0.000 1.120 153 Y HN 0.435 nan 8.280 nan 0.000 0.499 154 R N 6.758 127.244 120.500 -0.023 0.000 2.408 154 R HA 0.249 4.589 4.340 -0.000 0.000 0.308 154 R C -0.283 176.103 176.300 0.142 0.000 1.210 154 R CA -0.357 55.791 56.100 0.079 0.000 1.115 154 R CB 0.490 30.814 30.300 0.041 0.000 1.127 154 R HN 0.698 nan 8.270 nan 0.000 0.523 155 M N 2.746 122.493 119.600 0.246 0.000 2.228 155 M HA 0.042 4.522 4.480 -0.000 0.000 0.351 155 M C 0.478 176.878 176.300 0.166 0.000 1.233 155 M CA 0.583 56.020 55.300 0.227 0.000 1.129 155 M CB 0.757 33.482 32.600 0.209 0.000 1.604 155 M HN 0.399 nan 8.290 nan 0.000 0.457 156 K N 2.689 123.195 120.400 0.177 0.000 2.242 156 K HA 0.173 4.493 4.320 -0.000 0.000 0.200 156 K C -0.535 176.126 176.600 0.102 0.000 1.050 156 K CA 0.447 56.828 56.287 0.156 0.000 0.981 156 K CB 0.571 33.202 32.500 0.218 0.000 0.795 156 K HN 0.512 nan 8.250 nan 0.000 0.477 157 V N 3.988 123.952 119.914 0.084 0.000 2.445 157 V HA 0.202 4.322 4.120 -0.000 0.000 0.283 157 V C -2.476 173.645 176.094 0.045 0.000 1.014 157 V CA -1.809 60.527 62.300 0.059 0.000 0.852 157 V CB 1.515 33.371 31.823 0.055 0.000 1.021 157 V HN 0.062 nan 8.190 nan 0.000 0.435 158 P HA 0.196 nan 4.420 nan 0.000 0.276 158 P C -0.611 176.724 177.300 0.058 0.000 1.261 158 P CA -0.675 62.453 63.100 0.046 0.000 0.800 158 P CB 1.316 33.040 31.700 0.040 0.000 1.066 159 K N 1.787 122.218 120.400 0.052 0.000 2.167 159 K HA 0.233 4.553 4.320 -0.000 0.000 0.275 159 K C -0.584 176.050 176.600 0.057 0.000 1.103 159 K CA -0.018 56.305 56.287 0.059 0.000 0.963 159 K CB -0.542 31.985 32.500 0.044 0.000 1.243 159 K HN 0.325 nan 8.250 nan 0.000 0.407 160 I N 3.541 124.157 120.570 0.077 0.000 2.769 160 I HA 0.255 4.424 4.170 -0.000 0.000 0.298 160 I C -0.576 175.605 176.117 0.107 0.000 1.128 160 I CA -1.003 60.343 61.300 0.078 0.000 1.031 160 I CB 2.152 40.197 38.000 0.076 0.000 1.235 160 I HN 0.105 nan 8.210 nan 0.000 0.423 161 V N 5.904 125.875 119.914 0.095 0.000 2.398 161 V HA 0.472 4.591 4.120 -0.000 0.000 0.286 161 V C -0.322 175.844 176.094 0.121 0.000 1.026 161 V CA -0.555 61.812 62.300 0.112 0.000 0.868 161 V CB 1.794 33.662 31.823 0.076 0.000 0.982 161 V HN 0.382 nan 8.190 nan 0.000 0.443 162 L N 5.980 127.297 121.223 0.156 0.000 2.322 162 L HA 0.576 4.916 4.340 -0.000 0.000 0.281 162 L C -0.415 176.525 176.870 0.117 0.000 1.014 162 L CA -0.180 54.738 54.840 0.130 0.000 0.815 162 L CB 1.593 43.704 42.059 0.087 0.000 1.247 162 L HN 0.407 nan 8.230 nan 0.000 0.421 163 L N 4.827 126.115 121.223 0.109 0.000 2.276 163 L HA 0.531 4.871 4.340 -0.000 0.000 0.286 163 L C -0.580 176.206 176.870 -0.140 0.000 1.024 163 L CA -0.297 54.555 54.840 0.019 0.000 0.826 163 L CB 0.894 43.088 42.059 0.225 0.000 1.211 163 L HN 0.506 nan 8.230 nan 0.000 0.422 164 I N 3.320 123.705 120.570 -0.307 0.000 2.321 164 I HA 0.366 4.536 4.170 -0.000 0.000 0.291 164 I C -0.445 175.368 176.117 -0.505 0.000 0.998 164 I CA -0.251 60.896 61.300 -0.255 0.000 1.227 164 I CB 0.986 38.894 38.000 -0.152 0.000 1.368 164 I HN 0.326 nan 8.210 nan 0.000 0.466 165 F N 4.135 124.070 119.950 -0.025 0.000 2.483 165 F HA 0.274 4.801 4.527 -0.000 0.000 0.329 165 F C 1.359 177.126 175.800 -0.054 0.000 1.064 165 F CA -0.807 57.165 58.000 -0.047 0.000 0.986 165 F CB 1.181 40.154 39.000 -0.046 0.000 1.218 165 F HN 0.287 nan 8.300 nan 0.000 0.484 166 V N -1.339 118.651 119.914 0.127 0.000 2.469 166 V HA -0.225 3.894 4.120 -0.000 0.000 0.251 166 V C 1.825 177.963 176.094 0.073 0.000 1.064 166 V CA 1.966 64.308 62.300 0.070 0.000 1.066 166 V CB -1.505 30.361 31.823 0.072 0.000 0.667 166 V HN 0.841 nan 8.190 nan 0.000 0.461 167 S N 0.607 116.361 115.700 0.089 0.000 2.447 167 S HA 0.211 4.681 4.470 -0.000 0.000 0.233 167 S C 1.886 176.490 174.600 0.007 0.000 1.006 167 S CA 1.264 59.492 58.200 0.045 0.000 0.957 167 S CB -0.148 63.065 63.200 0.022 0.000 0.773 167 S HN 1.819 nan 8.310 nan 0.000 0.507 168 G N 0.646 109.445 108.800 -0.001 0.000 2.179 168 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.220 168 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.220 168 G C -0.080 174.791 174.900 -0.049 0.000 0.990 168 G CA -0.079 44.947 45.100 -0.122 0.000 0.646 168 G HN 0.547 nan 8.290 nan 0.000 0.517 169 K N 0.701 121.125 120.400 0.039 0.000 2.249 169 K HA 0.607 4.926 4.320 -0.000 0.000 0.280 169 K C -0.024 176.702 176.600 0.211 0.000 1.033 169 K CA -0.184 56.136 56.287 0.055 0.000 0.946 169 K CB 1.240 33.723 32.500 -0.028 0.000 1.005 169 K HN 0.176 nan 8.250 nan 0.000 0.469 170 I N 2.273 122.936 120.570 0.155 0.000 2.647 170 I HA 0.315 4.485 4.170 -0.000 0.000 0.295 170 I C -0.256 175.969 176.117 0.181 0.000 1.078 170 I CA -1.037 60.392 61.300 0.214 0.000 1.048 170 I CB 1.742 39.838 38.000 0.160 0.000 1.239 170 I HN 0.225 nan 8.210 nan 0.000 0.421 171 V N 6.217 126.282 119.914 0.251 0.000 2.555 171 V HA 0.549 4.669 4.120 -0.000 0.000 0.302 171 V C -0.128 176.054 176.094 0.145 0.000 1.038 171 V CA -0.505 61.908 62.300 0.188 0.000 0.887 171 V CB 2.457 34.435 31.823 0.259 0.000 0.991 171 V HN 0.471 nan 8.190 nan 0.000 0.434 172 I N 3.653 124.283 120.570 0.100 0.000 2.439 172 I HA 0.574 4.744 4.170 -0.000 0.000 0.285 172 I C -0.184 175.972 176.117 0.066 0.000 1.021 172 I CA -0.049 61.306 61.300 0.091 0.000 1.091 172 I CB 2.099 40.155 38.000 0.093 0.000 1.242 172 I HN 0.628 nan 8.210 nan 0.000 0.439 173 T N 3.070 117.662 114.554 0.065 0.000 2.883 173 T HA 0.693 5.043 4.350 -0.000 0.000 0.296 173 T C 0.447 175.169 174.700 0.036 0.000 1.117 173 T CA 0.354 62.480 62.100 0.044 0.000 1.006 173 T CB 1.772 70.666 68.868 0.044 0.000 1.191 173 T HN 0.964 nan 8.240 nan 0.000 0.508 174 G N 0.873 109.686 108.800 0.021 0.000 2.201 174 G HA2 0.097 4.056 3.960 -0.000 0.000 0.212 174 G HA3 0.097 4.056 3.960 -0.000 0.000 0.212 174 G C 0.327 175.231 174.900 0.006 0.000 0.994 174 G CA 0.120 45.229 45.100 0.015 0.000 0.644 174 G HN 1.249 nan 8.290 nan 0.000 0.508 175 A N 0.099 122.919 122.820 -0.000 0.000 2.388 175 A HA 0.732 5.052 4.320 -0.000 0.000 0.257 175 A C 1.019 178.589 177.584 -0.023 0.000 1.095 175 A CA 0.735 52.763 52.037 -0.015 0.000 0.791 175 A CB 0.501 19.480 19.000 -0.034 0.000 1.029 175 A HN 0.281 nan 8.150 nan 0.000 0.489 176 K N 0.605 120.990 120.400 -0.026 0.000 2.355 176 K HA 0.279 4.599 4.320 -0.000 0.000 0.198 176 K C -0.475 176.107 176.600 -0.030 0.000 1.039 176 K CA 0.527 56.795 56.287 -0.031 0.000 1.075 176 K CB 0.227 32.708 32.500 -0.031 0.000 0.870 176 K HN 0.756 nan 8.250 nan 0.000 0.540 177 M N 0.438 120.014 119.600 -0.039 0.000 2.378 177 M HA 0.242 4.722 4.480 -0.000 0.000 0.289 177 M C 0.562 176.798 176.300 -0.106 0.000 1.136 177 M CA -0.462 54.810 55.300 -0.048 0.000 0.917 177 M CB 2.178 34.761 32.600 -0.028 0.000 1.669 177 M HN -0.050 nan 8.290 nan 0.000 0.461 178 R N -0.183 120.223 120.500 -0.158 0.000 2.193 178 R HA -0.121 4.219 4.340 -0.000 0.000 0.229 178 R C 0.294 176.256 176.300 -0.564 0.000 1.110 178 R CA 1.713 57.582 56.100 -0.385 0.000 0.988 178 R CB -0.198 29.865 30.300 -0.394 0.000 0.871 178 R HN 0.523 nan 8.270 nan 0.000 0.458 179 D N 1.201 121.473 120.400 -0.213 0.000 2.219 179 D HA -0.118 4.522 4.640 -0.000 0.000 0.205 179 D C 1.478 177.768 176.300 -0.016 0.000 0.970 179 D CA 1.172 55.152 54.000 -0.033 0.000 0.851 179 D CB -0.032 40.797 40.800 0.048 0.000 0.943 179 D HN 0.526 nan 8.370 nan 0.000 0.488 180 E N -0.206 119.960 120.200 -0.056 0.000 2.072 180 E HA -0.083 4.266 4.350 -0.000 0.000 0.190 180 E C 1.956 178.556 176.600 0.000 0.000 0.982 180 E CA 1.076 57.470 56.400 -0.010 0.000 0.803 180 E CB 0.028 29.720 29.700 -0.014 0.000 0.755 180 E HN 0.151 nan 8.360 nan 0.000 0.453 181 T N 0.568 115.070 114.554 -0.088 0.000 2.708 181 T HA -0.163 4.186 4.350 -0.000 0.000 0.266 181 T C 1.465 176.248 174.700 0.138 0.000 1.037 181 T CA 1.233 63.307 62.100 -0.043 0.000 1.146 181 T CB -0.335 68.423 68.868 -0.184 0.000 0.865 181 T HN 0.169 nan 8.240 nan 0.000 0.435 182 Y N 1.433 121.819 120.300 0.143 0.000 2.200 182 Y HA 0.073 4.623 4.550 -0.000 0.000 0.290 182 Y C 2.498 178.508 175.900 0.182 0.000 1.137 182 Y CA 0.053 58.280 58.100 0.212 0.000 1.163 182 Y CB -0.609 37.971 38.460 0.200 0.000 0.988 182 Y HN 0.033 nan 8.280 nan 0.000 0.518 183 K N 0.570 121.125 120.400 0.257 0.000 2.057 183 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 183 K C 2.223 178.890 176.600 0.112 0.000 1.050 183 K CA 1.142 57.514 56.287 0.142 0.000 0.935 183 K CB -0.309 32.244 32.500 0.088 0.000 0.715 183 K HN 0.278 nan 8.250 nan 0.000 0.439 184 A N 0.592 123.486 122.820 0.123 0.000 1.902 184 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 184 A C 2.038 179.686 177.584 0.107 0.000 1.181 184 A CA 1.277 53.367 52.037 0.090 0.000 0.623 184 A CB -0.716 18.341 19.000 0.096 0.000 0.818 184 A HN 0.420 nan 8.150 nan 0.000 0.443 185 F N 0.989 120.979 119.950 0.067 0.000 2.113 185 F HA -0.103 4.424 4.527 -0.000 0.000 0.297 185 F C 2.172 178.025 175.800 0.088 0.000 1.103 185 F CA 1.933 59.979 58.000 0.076 0.000 1.248 185 F CB -0.156 38.916 39.000 0.121 0.000 0.999 185 F HN 0.207 nan 8.300 nan 0.000 0.475 186 E N 0.500 120.643 120.200 -0.095 0.000 2.110 186 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 186 E C 1.881 178.392 176.600 -0.148 0.000 0.988 186 E CA 1.044 57.335 56.400 -0.181 0.000 0.804 186 E CB -0.644 29.045 29.700 -0.019 0.000 0.745 186 E HN 0.453 nan 8.360 nan 0.000 0.458 187 N N 0.704 119.345 118.700 -0.098 0.000 2.188 187 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 187 N C 1.813 177.225 175.510 -0.162 0.000 1.018 187 N CA 0.557 53.549 53.050 -0.096 0.000 0.858 187 N CB -0.210 38.235 38.487 -0.070 0.000 0.989 187 N HN 0.129 nan 8.380 nan 0.000 0.426 188 I N -0.197 120.232 120.570 -0.234 0.000 2.716 188 I HA -0.101 4.069 4.170 -0.000 0.000 0.259 188 I C 1.794 177.759 176.117 -0.253 0.000 1.172 188 I CA 0.344 61.459 61.300 -0.307 0.000 1.478 188 I CB -0.288 37.507 38.000 -0.341 0.000 1.104 188 I HN 0.047 nan 8.210 nan 0.000 0.439 189 Y N 3.161 123.197 120.300 -0.442 0.000 2.069 189 Y HA -0.229 4.321 4.550 -0.000 0.000 0.278 189 Y C -0.631 175.197 175.900 -0.120 0.000 1.175 189 Y CA 2.500 60.385 58.100 -0.359 0.000 1.134 189 Y CB -1.784 36.368 38.460 -0.512 0.000 0.965 189 Y HN 0.213 nan 8.280 nan 0.000 0.498 190 P HA -0.129 nan 4.420 nan 0.000 0.222 190 P C 1.677 178.913 177.300 -0.106 0.000 1.147 190 P CA 1.753 64.788 63.100 -0.108 0.000 0.790 190 P CB -0.052 31.636 31.700 -0.019 0.000 0.780 191 V N 0.307 120.169 119.914 -0.087 0.000 2.379 191 V HA -0.172 3.947 4.120 -0.000 0.000 0.245 191 V C 2.800 178.933 176.094 0.066 0.000 1.044 191 V CA 1.298 63.604 62.300 0.010 0.000 1.036 191 V CB -1.163 30.584 31.823 -0.127 0.000 0.664 191 V HN 0.004 nan 8.190 nan 0.000 0.453 192 L N -0.032 121.159 121.223 -0.052 0.000 2.046 192 L HA -0.161 4.178 4.340 -0.000 0.000 0.208 192 L C 2.651 179.614 176.870 0.155 0.000 1.077 192 L CA 1.716 56.585 54.840 0.047 0.000 0.747 192 L CB -0.747 41.277 42.059 -0.058 0.000 0.896 192 L HN 0.311 nan 8.230 nan 0.000 0.432 193 S N -0.514 115.146 115.700 -0.067 0.000 2.368 193 S HA -0.241 4.229 4.470 -0.000 0.000 0.225 193 S C 1.882 176.332 174.600 -0.250 0.000 1.030 193 S CA 1.466 59.510 58.200 -0.260 0.000 0.999 193 S CB -0.223 62.758 63.200 -0.364 0.000 0.844 193 S HN 0.443 nan 8.310 nan 0.000 0.459 194 E N 0.002 120.069 120.200 -0.222 0.000 2.153 194 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 194 E C 0.198 176.406 176.600 -0.653 0.000 0.988 194 E CA 0.909 57.062 56.400 -0.412 0.000 0.811 194 E CB -0.027 29.414 29.700 -0.432 0.000 0.746 194 E HN 0.531 nan 8.360 nan 0.000 0.466 195 F N 0.698 120.638 119.950 -0.017 0.000 2.750 195 F HA 0.264 4.791 4.527 -0.000 0.000 0.297 195 F C 0.612 176.432 175.800 0.032 0.000 1.138 195 F CA -0.465 57.541 58.000 0.010 0.000 1.346 195 F CB 0.211 39.223 39.000 0.019 0.000 0.965 195 F HN -0.178 nan 8.300 nan 0.000 0.514 196 R N 2.042 122.561 120.500 0.032 0.000 2.522 196 R HA 0.047 4.387 4.340 -0.000 0.000 0.284 196 R C 0.190 176.519 176.300 0.048 0.000 1.032 196 R CA -0.155 55.972 56.100 0.045 0.000 1.049 196 R CB 0.432 30.539 30.300 -0.323 0.000 0.956 196 R HN 0.086 nan 8.270 nan 0.000 0.422 197 K N 6.001 126.470 120.400 0.115 0.000 2.310 197 K HA 0.115 4.434 4.320 -0.000 0.000 0.290 197 K C 0.019 176.646 176.600 0.045 0.000 1.077 197 K CA -0.593 55.742 56.287 0.080 0.000 0.922 197 K CB 0.454 33.011 32.500 0.096 0.000 1.057 197 K HN 0.447 nan 8.250 nan 0.000 0.479 198 I N 0.000 120.579 120.570 0.015 0.000 2.984 198 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 198 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 198 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 198 I HN 0.000 nan 8.210 nan 0.000 0.494