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 1g5c_1_D DATA FIRST_RESID 2 DATA SEQUENCE IIKDILRENQ DXXXXXXXXX XXSPKLCIIT CMDSRLIDLL ERALGIGRGD DATA SEQUENCE AKVIKNAGNI VDDGVIRSAA VAIYALGDNE IIIVGHTDCG MARLDEDLIV DATA SEQUENCE SRMRELGVEE EVIENFSIDV LNPVGDEEEN VIEGVKRLKS SPLIPESIGV DATA SEQUENCE HGLIIDINTG RLKPLYLDE 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.087 176.117 -0.049 0.000 1.063 2 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 2 I CB 0.000 38.004 38.000 0.007 0.000 1.214 3 I N 2.797 123.309 120.570 -0.097 0.000 2.113 3 I HA -0.315 3.857 4.170 0.003 0.000 0.242 3 I C 2.258 178.280 176.117 -0.159 0.000 1.064 3 I CA 2.292 63.475 61.300 -0.195 0.000 1.320 3 I CB -0.254 37.404 38.000 -0.570 0.000 1.028 3 I HN 0.121 nan 8.210 nan 0.000 0.406 4 K N 0.112 120.423 120.400 -0.148 0.000 2.211 4 K HA -0.136 4.186 4.320 0.003 0.000 0.203 4 K C 1.700 178.260 176.600 -0.067 0.000 1.050 4 K CA 1.448 57.672 56.287 -0.104 0.000 0.945 4 K CB -0.289 32.157 32.500 -0.090 0.000 0.732 4 K HN 0.500 nan 8.250 nan 0.000 0.451 5 D N 0.807 121.174 120.400 -0.055 0.000 2.224 5 D HA -0.073 4.569 4.640 0.003 0.000 0.205 5 D C 1.866 178.146 176.300 -0.033 0.000 0.965 5 D CA 0.920 54.898 54.000 -0.036 0.000 0.852 5 D CB 0.083 40.867 40.800 -0.027 0.000 0.947 5 D HN 0.218 nan 8.370 nan 0.000 0.494 6 I N 0.736 121.282 120.570 -0.040 0.000 2.333 6 I HA -0.168 4.003 4.170 0.003 0.000 0.246 6 I C 2.435 178.532 176.117 -0.033 0.000 1.106 6 I CA 0.492 61.773 61.300 -0.032 0.000 1.411 6 I CB -0.039 37.942 38.000 -0.031 0.000 1.082 6 I HN -0.078 nan 8.210 nan 0.000 0.420 7 L N 0.355 121.550 121.223 -0.048 0.000 2.083 7 L HA -0.205 4.137 4.340 0.003 0.000 0.209 7 L C 2.758 179.609 176.870 -0.032 0.000 1.083 7 L CA 1.304 56.118 54.840 -0.043 0.000 0.752 7 L CB -0.554 41.469 42.059 -0.060 0.000 0.899 7 L HN 0.262 nan 8.230 nan 0.000 0.433 8 R N 0.417 120.897 120.500 -0.033 0.000 2.075 8 R HA -0.172 4.170 4.340 0.003 0.000 0.226 8 R C 2.194 178.482 176.300 -0.019 0.000 1.114 8 R CA 1.351 57.436 56.100 -0.025 0.000 0.972 8 R CB -0.058 30.227 30.300 -0.025 0.000 0.869 8 R HN 0.316 nan 8.270 nan 0.000 0.437 9 E N 0.336 120.524 120.200 -0.019 0.000 2.153 9 E HA -0.221 4.131 4.350 0.003 0.000 0.194 9 E C 1.679 178.272 176.600 -0.011 0.000 0.988 9 E CA 1.165 57.557 56.400 -0.014 0.000 0.811 9 E CB -0.109 29.583 29.700 -0.013 0.000 0.746 9 E HN 0.369 nan 8.360 nan 0.000 0.466 10 N N -0.164 118.529 118.700 -0.012 0.000 2.409 10 N HA -0.131 4.611 4.740 0.003 0.000 0.179 10 N C 1.540 177.045 175.510 -0.008 0.000 1.032 10 N CA 0.651 53.696 53.050 -0.009 0.000 0.898 10 N CB 0.218 38.700 38.487 -0.008 0.000 0.971 10 N HN 0.325 nan 8.380 nan 0.000 0.441 11 Q N 0.281 120.075 119.800 -0.010 0.000 1.937 11 Q HA -0.053 4.288 4.340 0.003 0.000 0.198 11 Q C 0.405 176.400 176.000 -0.008 0.000 0.977 11 Q CA 0.852 56.650 55.803 -0.009 0.000 0.836 11 Q CB -0.186 28.545 28.738 -0.012 0.000 0.899 11 Q HN 0.297 nan 8.270 nan 0.000 0.437 25 P HA 0.358 nan 4.420 nan 0.000 0.271 25 P C -0.061 177.240 177.300 0.000 0.000 1.218 25 P CA 0.010 63.111 63.100 0.002 0.000 0.780 25 P CB 0.467 32.169 31.700 0.004 0.000 0.901 26 K N 1.155 121.555 120.400 0.001 0.000 2.367 26 K HA 0.204 4.526 4.320 0.003 0.000 0.194 26 K C 0.569 177.170 176.600 0.001 0.000 1.027 26 K CA 0.176 56.462 56.287 -0.002 0.000 1.075 26 K CB 0.212 32.712 32.500 -0.000 0.000 0.845 26 K HN 0.428 nan 8.250 nan 0.000 0.529 27 L N 0.731 121.959 121.223 0.008 0.000 2.322 27 L HA 0.286 4.628 4.340 0.003 0.000 0.279 27 L C -0.925 175.952 176.870 0.013 0.000 1.036 27 L CA -0.614 54.236 54.840 0.017 0.000 0.807 27 L CB 1.661 43.733 42.059 0.023 0.000 1.226 27 L HN 0.038 nan 8.230 nan 0.000 0.433 28 C N 6.079 125.388 119.300 0.016 0.000 2.396 28 C HA 0.584 5.046 4.460 0.003 0.000 0.321 28 C C -0.281 174.724 174.990 0.024 0.000 1.233 28 C CA -0.694 58.332 59.018 0.014 0.000 1.440 28 C CB 0.370 28.112 27.740 0.004 0.000 2.110 28 C HN 0.705 nan 8.230 nan 0.000 0.473 29 I N 6.417 127.002 120.570 0.025 0.000 2.412 29 I HA 0.500 4.672 4.170 0.003 0.000 0.296 29 I C -0.318 175.817 176.117 0.029 0.000 0.987 29 I CA -0.431 60.888 61.300 0.031 0.000 1.180 29 I CB 1.567 39.584 38.000 0.028 0.000 1.340 29 I HN 0.515 nan 8.210 nan 0.000 0.455 30 I N 5.238 125.829 120.570 0.034 0.000 2.382 30 I HA 0.424 4.595 4.170 0.003 0.000 0.286 30 I C -0.015 176.127 176.117 0.041 0.000 1.002 30 I CA -0.015 61.304 61.300 0.032 0.000 1.135 30 I CB 1.930 39.947 38.000 0.029 0.000 1.288 30 I HN 0.567 nan 8.210 nan 0.000 0.448 31 T N 4.348 118.927 114.554 0.042 0.000 2.647 31 T HA 0.353 4.704 4.350 0.003 0.000 0.295 31 T C -1.171 173.567 174.700 0.064 0.000 1.126 31 T CA -0.287 61.847 62.100 0.057 0.000 1.040 31 T CB 1.579 70.476 68.868 0.048 0.000 1.472 31 T HN 0.610 nan 8.240 nan 0.000 0.500 32 C N 2.258 121.613 119.300 0.091 0.000 2.382 32 C HA 0.593 5.054 4.460 0.003 0.000 0.363 32 C C 2.351 177.364 174.990 0.038 0.000 1.213 32 C CA -0.452 58.625 59.018 0.098 0.000 2.363 32 C CB -0.319 27.560 27.740 0.232 0.000 2.397 32 C HN 0.949 nan 8.230 nan 0.000 0.573 33 M N 1.702 121.328 119.600 0.042 0.000 2.659 33 M HA 0.119 4.601 4.480 0.003 0.000 0.243 33 M C 0.582 176.881 176.300 -0.002 0.000 1.111 33 M CA 0.698 56.010 55.300 0.020 0.000 1.070 33 M CB -0.552 32.066 32.600 0.030 0.000 1.525 33 M HN 0.614 nan 8.290 nan 0.000 0.517 34 D N 2.715 123.104 120.400 -0.018 0.000 2.586 34 D HA -0.075 4.567 4.640 0.003 0.000 0.234 34 D C 0.998 177.247 176.300 -0.084 0.000 1.132 34 D CA 0.792 54.752 54.000 -0.066 0.000 0.860 34 D CB 1.078 41.743 40.800 -0.224 0.000 1.159 34 D HN 0.528 nan 8.370 nan 0.000 0.490 35 S N 4.206 119.877 115.700 -0.048 0.000 2.442 35 S HA -0.178 4.294 4.470 0.003 0.000 0.236 35 S C 1.588 176.155 174.600 -0.056 0.000 1.007 35 S CA 0.647 58.823 58.200 -0.040 0.000 0.965 35 S CB -0.005 63.182 63.200 -0.021 0.000 0.773 35 S HN 0.551 nan 8.310 nan 0.000 0.504 36 R N 0.469 120.921 120.500 -0.081 0.000 2.316 36 R HA 0.284 4.625 4.340 0.003 0.000 0.202 36 R C 1.676 177.918 176.300 -0.097 0.000 1.029 36 R CA 0.608 56.661 56.100 -0.079 0.000 1.018 36 R CB -0.401 29.853 30.300 -0.076 0.000 0.888 36 R HN 0.441 nan 8.270 nan 0.000 0.471 37 L N 0.512 121.659 121.223 -0.126 0.000 2.418 37 L HA 0.103 4.445 4.340 0.003 0.000 0.218 37 L C 0.769 177.604 176.870 -0.058 0.000 1.125 37 L CA 0.049 54.825 54.840 -0.107 0.000 0.835 37 L CB 0.025 42.004 42.059 -0.133 0.000 0.953 37 L HN 0.100 nan 8.230 nan 0.000 0.454 38 I N 1.299 121.840 120.570 -0.048 0.000 2.683 38 I HA -0.156 4.015 4.170 0.003 0.000 0.286 38 I C 0.818 176.921 176.117 -0.024 0.000 1.175 38 I CA 0.394 61.677 61.300 -0.029 0.000 1.429 38 I CB 0.362 38.348 38.000 -0.023 0.000 1.371 38 I HN 0.301 nan 8.210 nan 0.000 0.569 39 D N 2.545 122.935 120.400 -0.017 0.000 3.177 39 D HA -0.284 4.358 4.640 0.003 0.000 0.179 39 D C 1.251 177.543 176.300 -0.013 0.000 1.613 39 D CA 1.953 55.946 54.000 -0.013 0.000 2.105 39 D CB -0.703 40.090 40.800 -0.011 0.000 1.351 39 D HN 0.564 nan 8.370 nan 0.000 0.417 40 L N 0.741 121.953 121.223 -0.018 0.000 2.046 40 L HA -0.006 4.335 4.340 0.003 0.000 0.208 40 L C 2.329 179.191 176.870 -0.013 0.000 1.077 40 L CA 1.798 56.629 54.840 -0.016 0.000 0.747 40 L CB -0.525 41.520 42.059 -0.023 0.000 0.896 40 L HN 0.271 nan 8.230 nan 0.000 0.432 41 L N -0.210 121.002 121.223 -0.017 0.000 2.017 41 L HA -0.178 4.164 4.340 0.003 0.000 0.208 41 L C 2.392 179.259 176.870 -0.005 0.000 1.073 41 L CA 1.732 56.566 54.840 -0.010 0.000 0.745 41 L CB -0.817 41.234 42.059 -0.013 0.000 0.894 41 L HN 0.314 nan 8.230 nan 0.000 0.432 42 E N -0.594 119.602 120.200 -0.006 0.000 2.058 42 E HA -0.193 4.159 4.350 0.003 0.000 0.194 42 E C 2.293 178.892 176.600 -0.003 0.000 0.997 42 E CA 1.232 57.630 56.400 -0.003 0.000 0.801 42 E CB -0.221 29.477 29.700 -0.004 0.000 0.746 42 E HN 0.270 nan 8.360 nan 0.000 0.450 43 R N 0.052 120.549 120.500 -0.004 0.000 2.075 43 R HA 0.074 4.416 4.340 0.003 0.000 0.232 43 R C 2.201 178.499 176.300 -0.003 0.000 1.126 43 R CA 1.234 57.332 56.100 -0.004 0.000 0.963 43 R CB -0.907 29.391 30.300 -0.004 0.000 0.858 43 R HN 0.239 nan 8.270 nan 0.000 0.435 44 A N 0.868 123.687 122.820 -0.002 0.000 1.972 44 A HA -0.063 4.259 4.320 0.003 0.000 0.219 44 A C 2.218 179.802 177.584 -0.001 0.000 1.169 44 A CA 1.082 53.118 52.037 -0.001 0.000 0.635 44 A CB -0.347 18.654 19.000 0.002 0.000 0.810 44 A HN 0.200 nan 8.150 nan 0.000 0.446 45 L N -1.808 119.415 121.223 -0.000 0.000 2.477 45 L HA 0.222 4.564 4.340 0.003 0.000 0.220 45 L C 1.536 178.405 176.870 -0.003 0.000 1.106 45 L CA 0.520 55.360 54.840 -0.000 0.000 0.851 45 L CB -0.116 41.946 42.059 0.004 0.000 0.994 45 L HN 0.563 nan 8.230 nan 0.000 0.462 46 G N 1.629 110.427 108.800 -0.003 0.000 2.212 46 G HA2 -0.265 3.697 3.960 0.003 0.000 0.255 46 G HA3 -0.265 3.697 3.960 0.003 0.000 0.255 46 G C -0.141 174.758 174.900 -0.002 0.000 1.062 46 G CA -0.133 44.965 45.100 -0.003 0.000 0.815 46 G HN 0.280 nan 8.290 nan 0.000 0.497 47 I N 0.615 121.184 120.570 -0.000 0.000 2.418 47 I HA 0.640 4.812 4.170 0.003 0.000 0.287 47 I C 0.960 177.077 176.117 0.001 0.000 1.008 47 I CA -0.269 61.032 61.300 0.001 0.000 1.104 47 I CB 1.750 39.752 38.000 0.004 0.000 1.264 47 I HN 0.205 nan 8.210 nan 0.000 0.438 48 G N 4.598 113.398 108.800 0.001 0.000 3.107 48 G HA2 0.457 4.419 3.960 0.003 0.000 0.232 48 G HA3 0.457 4.419 3.960 0.003 0.000 0.232 48 G C -0.674 174.227 174.900 0.001 0.000 1.339 48 G CA -0.917 44.184 45.100 0.000 0.000 1.033 48 G HN 0.558 nan 8.290 nan 0.000 0.567 49 R N -0.389 120.112 120.500 0.001 0.000 2.504 49 R HA 0.351 4.693 4.340 0.003 0.000 0.291 49 R C 1.289 177.591 176.300 0.002 0.000 0.974 49 R CA 1.630 57.731 56.100 0.002 0.000 1.077 49 R CB -0.254 30.047 30.300 0.001 0.000 0.926 49 R HN 1.431 nan 8.270 nan 0.000 0.407 50 G N 3.512 112.313 108.800 0.003 0.000 2.176 50 G HA2 -0.242 3.719 3.960 0.003 0.000 0.253 50 G HA3 -0.242 3.719 3.960 0.003 0.000 0.253 50 G C 0.276 175.178 174.900 0.003 0.000 0.979 50 G CA 0.306 45.408 45.100 0.003 0.000 0.641 50 G HN 0.733 nan 8.290 nan 0.000 0.530 51 D N 0.640 121.043 120.400 0.004 0.000 2.350 51 D HA 0.514 5.156 4.640 0.003 0.000 0.213 51 D C 1.186 177.489 176.300 0.006 0.000 1.031 51 D CA 1.454 55.456 54.000 0.004 0.000 0.861 51 D CB 0.561 41.363 40.800 0.003 0.000 0.926 51 D HN 1.281 nan 8.370 nan 0.000 0.520 52 A N -0.134 122.690 122.820 0.007 0.000 2.569 52 A HA 0.443 4.765 4.320 0.003 0.000 0.292 52 A C -1.395 176.194 177.584 0.009 0.000 1.032 52 A CA -0.875 51.167 52.037 0.009 0.000 0.669 52 A CB 0.943 19.951 19.000 0.012 0.000 1.290 52 A HN -0.157 nan 8.150 nan 0.000 0.422 53 K N 0.071 120.476 120.400 0.009 0.000 2.174 53 K HA 0.625 4.947 4.320 0.003 0.000 0.275 53 K C -0.777 175.830 176.600 0.012 0.000 1.015 53 K CA -0.109 56.184 56.287 0.010 0.000 0.933 53 K CB 1.476 33.981 32.500 0.008 0.000 1.025 53 K HN 0.515 nan 8.250 nan 0.000 0.463 54 V N 4.668 124.589 119.914 0.012 0.000 2.443 54 V HA 0.435 4.557 4.120 0.003 0.000 0.293 54 V C -0.438 175.665 176.094 0.015 0.000 1.021 54 V CA -0.751 61.557 62.300 0.014 0.000 0.848 54 V CB 1.213 33.042 31.823 0.011 0.000 0.998 54 V HN 0.603 nan 8.190 nan 0.000 0.424 55 I N 4.955 125.535 120.570 0.018 0.000 2.354 55 I HA 0.534 4.706 4.170 0.003 0.000 0.292 55 I C -0.096 176.035 176.117 0.022 0.000 0.989 55 I CA -0.433 60.879 61.300 0.019 0.000 1.188 55 I CB 1.547 39.559 38.000 0.020 0.000 1.342 55 I HN 0.482 nan 8.210 nan 0.000 0.457 56 K N 5.486 125.899 120.400 0.022 0.000 2.482 56 K HA 0.497 4.819 4.320 0.003 0.000 0.251 56 K C -1.272 175.345 176.600 0.028 0.000 0.936 56 K CA -0.892 55.410 56.287 0.025 0.000 0.791 56 K CB 2.228 34.740 32.500 0.020 0.000 1.213 56 K HN 0.701 nan 8.250 nan 0.000 0.428 57 N N -0.359 118.363 118.700 0.035 0.000 3.039 57 N HA 0.340 5.081 4.740 0.003 0.000 0.257 57 N C -1.473 174.065 175.510 0.047 0.000 1.497 57 N CA -0.965 52.108 53.050 0.038 0.000 0.861 57 N CB 0.706 39.213 38.487 0.034 0.000 1.479 57 N HN 0.401 nan 8.380 nan 0.000 0.547 58 A N -0.647 122.202 122.820 0.048 0.000 2.496 58 A HA 0.507 4.829 4.320 0.003 0.000 0.278 58 A C 1.411 179.023 177.584 0.045 0.000 1.137 58 A CA 0.549 52.618 52.037 0.054 0.000 0.805 58 A CB -1.885 17.148 19.000 0.055 0.000 1.077 58 A HN 1.914 nan 8.150 nan 0.000 0.513 59 G N 2.949 111.787 108.800 0.063 0.000 2.136 59 G HA2 -0.287 3.674 3.960 0.003 0.000 0.242 59 G HA3 -0.287 3.674 3.960 0.003 0.000 0.242 59 G C 0.270 175.192 174.900 0.036 0.000 0.989 59 G CA 0.481 45.606 45.100 0.042 0.000 0.682 59 G HN 2.256 nan 8.290 nan 0.000 0.522 60 N N -1.292 117.440 118.700 0.054 0.000 2.707 60 N HA -0.240 4.501 4.740 0.003 0.000 0.253 60 N C 0.169 175.693 175.510 0.023 0.000 0.998 60 N CA 1.444 54.520 53.050 0.044 0.000 0.751 60 N CB -1.712 36.812 38.487 0.060 0.000 0.920 60 N HN 0.711 nan 8.380 nan 0.000 0.539 61 I N 0.579 121.159 120.570 0.017 0.000 2.395 61 I HA 0.139 4.310 4.170 0.003 0.000 0.289 61 I C 0.733 176.853 176.117 0.006 0.000 1.023 61 I CA -0.932 60.371 61.300 0.005 0.000 1.350 61 I CB 1.532 39.531 38.000 -0.001 0.000 1.409 61 I HN -0.090 nan 8.210 nan 0.000 0.507 62 V N 6.581 126.495 119.914 0.001 0.000 2.389 62 V HA 0.116 4.238 4.120 0.003 0.000 0.264 62 V C -0.054 176.040 176.094 -0.000 0.000 1.049 62 V CA -0.222 62.079 62.300 0.001 0.000 0.932 62 V CB 0.450 32.271 31.823 -0.004 0.000 1.011 62 V HN 0.793 nan 8.190 nan 0.000 0.475 63 D N 2.534 122.937 120.400 0.005 0.000 2.654 63 D HA 0.275 4.917 4.640 0.003 0.000 0.255 63 D C 0.541 176.846 176.300 0.008 0.000 1.101 63 D CA -0.816 53.187 54.000 0.005 0.000 1.116 63 D CB 0.701 41.506 40.800 0.007 0.000 1.348 63 D HN 0.173 nan 8.370 nan 0.000 0.609 64 D N -0.294 120.112 120.400 0.009 0.000 2.149 64 D HA -0.081 4.561 4.640 0.003 0.000 0.198 64 D C 1.983 178.293 176.300 0.016 0.000 0.990 64 D CA 1.886 55.892 54.000 0.012 0.000 0.839 64 D CB -0.560 40.246 40.800 0.010 0.000 0.948 64 D HN 0.658 nan 8.370 nan 0.000 0.460 65 G N 0.773 109.583 108.800 0.016 0.000 2.418 65 G HA2 -0.194 3.767 3.960 0.003 0.000 0.217 65 G HA3 -0.194 3.767 3.960 0.003 0.000 0.217 65 G C 1.911 176.824 174.900 0.020 0.000 1.158 65 G CA 0.646 45.758 45.100 0.019 0.000 0.771 65 G HN 0.232 nan 8.290 nan 0.000 0.545 66 V N 1.193 121.118 119.914 0.019 0.000 2.343 66 V HA -0.150 3.972 4.120 0.003 0.000 0.247 66 V C 2.797 178.903 176.094 0.020 0.000 1.051 66 V CA 1.520 63.831 62.300 0.019 0.000 1.036 66 V CB -0.361 31.471 31.823 0.016 0.000 0.654 66 V HN 0.395 nan 8.190 nan 0.000 0.451 67 I N -0.485 120.097 120.570 0.020 0.000 2.226 67 I HA -0.253 3.919 4.170 0.003 0.000 0.245 67 I C 2.742 178.881 176.117 0.037 0.000 1.100 67 I CA 1.577 62.892 61.300 0.025 0.000 1.374 67 I CB -0.433 37.580 38.000 0.021 0.000 1.057 67 I HN 0.248 nan 8.210 nan 0.000 0.413 68 R N 0.070 120.591 120.500 0.034 0.000 2.092 68 R HA -0.092 4.250 4.340 0.003 0.000 0.231 68 R C 2.495 178.822 176.300 0.046 0.000 1.119 68 R CA 1.449 57.574 56.100 0.042 0.000 0.970 68 R CB -0.331 29.987 30.300 0.029 0.000 0.864 68 R HN 0.250 nan 8.270 nan 0.000 0.440 69 S N 0.694 116.415 115.700 0.035 0.000 2.368 69 S HA -0.085 4.386 4.470 0.003 0.000 0.224 69 S C 2.047 176.667 174.600 0.033 0.000 1.029 69 S CA 1.146 59.365 58.200 0.032 0.000 0.988 69 S CB -0.053 63.162 63.200 0.025 0.000 0.838 69 S HN 0.465 nan 8.310 nan 0.000 0.462 70 A N 1.559 124.396 122.820 0.029 0.000 1.898 70 A HA 0.134 4.455 4.320 0.003 0.000 0.216 70 A C 2.340 179.940 177.584 0.025 0.000 1.181 70 A CA 1.644 53.691 52.037 0.017 0.000 0.620 70 A CB -1.068 17.937 19.000 0.009 0.000 0.819 70 A HN 0.502 nan 8.150 nan 0.000 0.442 71 A N -0.433 122.429 122.820 0.071 0.000 1.908 71 A HA -0.049 4.273 4.320 0.003 0.000 0.218 71 A C 2.239 179.946 177.584 0.205 0.000 1.181 71 A CA 1.922 54.061 52.037 0.169 0.000 0.627 71 A CB -0.998 18.131 19.000 0.216 0.000 0.818 71 A HN 0.401 nan 8.150 nan 0.000 0.445 72 V N -0.156 119.835 119.914 0.129 0.000 2.295 72 V HA -0.267 3.855 4.120 0.003 0.000 0.246 72 V C 3.074 179.211 176.094 0.071 0.000 1.049 72 V CA 2.010 64.375 62.300 0.108 0.000 1.024 72 V CB -1.325 30.536 31.823 0.064 0.000 0.648 72 V HN 0.630 nan 8.190 nan 0.000 0.447 73 A N -0.294 122.546 122.820 0.034 0.000 1.940 73 A HA -0.199 4.123 4.320 0.003 0.000 0.219 73 A C 2.178 179.745 177.584 -0.029 0.000 1.176 73 A CA 2.105 54.145 52.037 0.005 0.000 0.631 73 A CB -0.521 18.477 19.000 -0.003 0.000 0.814 73 A HN 0.531 nan 8.150 nan 0.000 0.446 74 I N -2.352 118.171 120.570 -0.079 0.000 2.141 74 I HA -0.219 3.952 4.170 0.003 0.000 0.236 74 I C 2.215 178.190 176.117 -0.236 0.000 1.071 74 I CA 1.374 62.542 61.300 -0.220 0.000 1.345 74 I CB -0.457 37.294 38.000 -0.415 0.000 1.066 74 I HN 0.399 nan 8.210 nan 0.000 0.406 75 Y N 0.246 120.547 120.300 0.003 0.000 2.571 75 Y HA 0.018 4.568 4.550 0.001 0.000 0.294 75 Y C 2.165 178.067 175.900 0.003 0.000 1.141 75 Y CA 0.677 58.779 58.100 0.003 0.000 1.308 75 Y CB -0.150 38.311 38.460 0.002 0.000 1.002 75 Y HN 0.154 nan 8.280 nan 0.000 0.551 76 A N -1.299 121.593 122.820 0.120 0.000 2.211 76 A HA 0.325 4.647 4.320 0.003 0.000 0.208 76 A C 1.054 178.662 177.584 0.040 0.000 1.250 76 A CA 0.052 52.135 52.037 0.077 0.000 0.935 76 A CB 0.045 19.087 19.000 0.070 0.000 0.982 76 A HN 0.332 nan 8.150 nan 0.000 0.490 77 L N -0.370 120.866 121.223 0.022 0.000 3.168 77 L HA 0.353 4.695 4.340 0.003 0.000 0.277 77 L C 1.036 177.903 176.870 -0.005 0.000 1.245 77 L CA 0.160 55.005 54.840 0.009 0.000 1.035 77 L CB 0.315 42.379 42.059 0.008 0.000 1.399 77 L HN 0.423 nan 8.230 nan 0.000 0.580 78 G N 1.203 109.994 108.800 -0.014 0.000 2.372 78 G HA2 -0.302 3.660 3.960 0.003 0.000 0.297 78 G HA3 -0.302 3.660 3.960 0.003 0.000 0.297 78 G C -0.386 174.493 174.900 -0.034 0.000 1.005 78 G CA 0.278 45.363 45.100 -0.025 0.000 1.173 78 G HN 0.480 nan 8.290 nan 0.000 0.511 79 D N -0.437 119.928 120.400 -0.057 0.000 2.232 79 D HA 0.531 5.173 4.640 0.003 0.000 0.242 79 D C 1.196 177.454 176.300 -0.071 0.000 1.093 79 D CA -0.319 53.648 54.000 -0.054 0.000 0.845 79 D CB 0.583 41.348 40.800 -0.059 0.000 1.124 79 D HN 0.313 nan 8.370 nan 0.000 0.467 80 N N 2.039 120.712 118.700 -0.045 0.000 2.143 80 N HA 0.089 4.831 4.740 0.003 0.000 0.222 80 N C -0.650 174.843 175.510 -0.030 0.000 1.264 80 N CA -0.386 52.637 53.050 -0.046 0.000 0.897 80 N CB 0.576 39.045 38.487 -0.030 0.000 1.092 80 N HN 0.368 nan 8.380 nan 0.000 0.516 81 E N 0.518 120.708 120.200 -0.016 0.000 2.304 81 E HA 0.454 4.806 4.350 0.003 0.000 0.277 81 E C -1.549 175.055 176.600 0.007 0.000 0.898 81 E CA -0.634 55.769 56.400 0.005 0.000 0.764 81 E CB 1.682 31.422 29.700 0.067 0.000 1.216 81 E HN 0.130 nan 8.360 nan 0.000 0.419 82 I N 5.351 125.910 120.570 -0.018 0.000 2.465 82 I HA 0.452 4.623 4.170 0.003 0.000 0.291 82 I C -0.550 175.592 176.117 0.042 0.000 1.014 82 I CA -0.861 60.440 61.300 0.002 0.000 1.093 82 I CB 1.772 39.757 38.000 -0.025 0.000 1.267 82 I HN 0.466 nan 8.210 nan 0.000 0.431 83 I N 6.776 127.395 120.570 0.080 0.000 2.439 83 I HA 0.410 4.582 4.170 0.003 0.000 0.285 83 I C -0.387 175.779 176.117 0.083 0.000 1.021 83 I CA -0.491 60.883 61.300 0.123 0.000 1.091 83 I CB 1.940 40.020 38.000 0.134 0.000 1.242 83 I HN 0.364 nan 8.210 nan 0.000 0.439 84 I N 6.800 127.420 120.570 0.084 0.000 2.352 84 I HA 0.243 4.414 4.170 0.003 0.000 0.290 84 I C -0.356 175.804 176.117 0.071 0.000 1.036 84 I CA -0.602 60.736 61.300 0.064 0.000 1.336 84 I CB 1.310 39.340 38.000 0.051 0.000 1.407 84 I HN 0.207 nan 8.210 nan 0.000 0.497 85 V N 6.436 126.390 119.914 0.066 0.000 2.326 85 V HA 0.456 4.577 4.120 0.003 0.000 0.281 85 V C 0.721 176.868 176.094 0.088 0.000 1.015 85 V CA -0.492 61.850 62.300 0.071 0.000 0.823 85 V CB 0.955 32.816 31.823 0.063 0.000 1.009 85 V HN 0.909 nan 8.190 nan 0.000 0.436 86 G N 3.161 112.007 108.800 0.077 0.000 2.535 86 G HA2 0.681 4.643 3.960 0.003 0.000 0.303 86 G HA3 0.681 4.643 3.960 0.003 0.000 0.303 86 G C -0.710 174.266 174.900 0.127 0.000 1.237 86 G CA -0.388 44.755 45.100 0.072 0.000 0.986 86 G HN 1.041 nan 8.290 nan 0.000 0.494 87 H N -3.186 115.892 119.070 0.013 0.000 3.046 87 H HA 0.619 5.177 4.556 0.003 0.000 0.361 87 H C 0.002 175.336 175.328 0.009 0.000 1.235 87 H CA -0.458 55.597 56.048 0.011 0.000 1.146 87 H CB 0.714 30.483 29.762 0.010 0.000 1.859 87 H HN 0.675 nan 8.280 nan 0.000 0.548 88 T N -0.844 113.738 114.554 0.047 0.000 2.856 88 T HA 0.164 4.516 4.350 0.003 0.000 0.306 88 T C 0.285 175.004 174.700 0.032 0.000 1.062 88 T CA 0.305 62.404 62.100 -0.003 0.000 1.083 88 T CB 0.330 69.222 68.868 0.039 0.000 0.984 88 T HN 1.012 nan 8.240 nan 0.000 0.542 89 D N -0.593 119.797 120.400 -0.016 0.000 2.723 89 D HA -0.194 4.447 4.640 0.003 0.000 0.236 89 D C -0.127 176.194 176.300 0.035 0.000 1.138 89 D CA 0.410 54.423 54.000 0.022 0.000 0.676 89 D CB -1.488 39.354 40.800 0.071 0.000 1.069 89 D HN 0.908 nan 8.370 nan 0.000 0.430 90 C N 0.109 119.311 119.300 -0.164 0.000 2.514 90 C HA 0.688 5.149 4.460 0.003 0.000 0.392 90 C C 2.406 177.384 174.990 -0.021 0.000 1.294 90 C CA 0.225 59.130 59.018 -0.188 0.000 1.957 90 C CB -0.096 27.343 27.740 -0.502 0.000 2.541 90 C HN 0.572 nan 8.230 nan 0.000 0.569 91 G N 5.416 114.254 108.800 0.064 0.000 2.469 91 G HA2 -0.205 3.757 3.960 0.003 0.000 0.220 91 G HA3 -0.205 3.757 3.960 0.003 0.000 0.220 91 G C 1.336 176.245 174.900 0.015 0.000 1.136 91 G CA 0.794 45.921 45.100 0.044 0.000 0.759 91 G HN 0.752 nan 8.290 nan 0.000 0.562 92 M N 1.037 120.641 119.600 0.006 0.000 2.358 92 M HA 0.078 4.560 4.480 0.003 0.000 0.264 92 M C 2.709 178.992 176.300 -0.029 0.000 1.064 92 M CA 0.842 56.135 55.300 -0.012 0.000 1.093 92 M CB -0.956 31.636 32.600 -0.014 0.000 1.401 92 M HN 0.317 nan 8.290 nan 0.000 0.440 93 A N 0.706 123.502 122.820 -0.039 0.000 2.218 93 A HA -0.009 4.313 4.320 0.003 0.000 0.209 93 A C 1.444 179.012 177.584 -0.027 0.000 1.168 93 A CA 0.253 52.266 52.037 -0.040 0.000 0.804 93 A CB -0.233 18.733 19.000 -0.057 0.000 0.834 93 A HN 0.619 nan 8.150 nan 0.000 0.482 94 R N -0.363 120.127 120.500 -0.016 0.000 2.688 94 R HA 0.460 4.801 4.340 0.003 0.000 0.396 94 R C -1.106 175.194 176.300 -0.001 0.000 1.081 94 R CA -0.471 55.625 56.100 -0.008 0.000 1.093 94 R CB -0.656 29.643 30.300 -0.002 0.000 1.338 94 R HN 0.202 nan 8.270 nan 0.000 0.613 95 L N 1.625 122.846 121.223 -0.005 0.000 2.490 95 L HA 0.060 4.402 4.340 0.003 0.000 0.274 95 L C 0.390 177.262 176.870 0.004 0.000 1.201 95 L CA 0.263 55.104 54.840 0.001 0.000 0.869 95 L CB 0.455 42.507 42.059 -0.012 0.000 1.123 95 L HN 0.277 nan 8.230 nan 0.000 0.484 96 D N 3.408 123.817 120.400 0.015 0.000 2.518 96 D HA 0.073 4.714 4.640 0.003 0.000 0.230 96 D C 0.994 177.307 176.300 0.021 0.000 1.138 96 D CA -0.178 53.831 54.000 0.016 0.000 0.964 96 D CB 0.567 41.378 40.800 0.019 0.000 1.011 96 D HN 0.540 nan 8.370 nan 0.000 0.517 97 E N 1.305 121.514 120.200 0.014 0.000 2.086 97 E HA -0.237 4.115 4.350 0.003 0.000 0.205 97 E C 1.024 177.641 176.600 0.029 0.000 1.027 97 E CA 1.358 57.770 56.400 0.019 0.000 0.830 97 E CB 0.222 29.925 29.700 0.005 0.000 0.751 97 E HN 0.533 nan 8.360 nan 0.000 0.456 98 D N 0.717 121.130 120.400 0.021 0.000 2.104 98 D HA -0.168 4.474 4.640 0.003 0.000 0.194 98 D C 2.214 178.530 176.300 0.026 0.000 0.994 98 D CA 0.990 55.004 54.000 0.022 0.000 0.830 98 D CB -0.261 40.548 40.800 0.015 0.000 0.959 98 D HN 0.182 nan 8.370 nan 0.000 0.452 99 L N 0.645 121.884 121.223 0.026 0.000 2.046 99 L HA -0.147 4.195 4.340 0.003 0.000 0.208 99 L C 2.678 179.571 176.870 0.037 0.000 1.077 99 L CA 0.690 55.546 54.840 0.027 0.000 0.747 99 L CB -0.349 41.724 42.059 0.025 0.000 0.896 99 L HN 0.015 nan 8.230 nan 0.000 0.432 100 I N -0.748 119.853 120.570 0.051 0.000 2.127 100 I HA -0.295 3.876 4.170 0.003 0.000 0.241 100 I C 2.480 178.644 176.117 0.079 0.000 1.075 100 I CA 1.276 62.623 61.300 0.079 0.000 1.334 100 I CB -0.371 37.698 38.000 0.115 0.000 1.040 100 I HN 0.021 nan 8.210 nan 0.000 0.405 101 V N 0.228 120.186 119.914 0.073 0.000 2.392 101 V HA -0.282 3.840 4.120 0.003 0.000 0.249 101 V C 2.525 178.642 176.094 0.039 0.000 1.059 101 V CA 2.124 64.463 62.300 0.064 0.000 1.051 101 V CB -0.632 31.223 31.823 0.053 0.000 0.658 101 V HN 0.383 nan 8.190 nan 0.000 0.455 102 S N -0.550 115.169 115.700 0.031 0.000 2.348 102 S HA -0.183 4.288 4.470 0.003 0.000 0.221 102 S C 2.161 176.771 174.600 0.015 0.000 1.033 102 S CA 1.216 59.428 58.200 0.020 0.000 1.010 102 S CB -0.344 62.867 63.200 0.018 0.000 0.891 102 S HN 0.438 nan 8.310 nan 0.000 0.442 103 R N 0.851 121.362 120.500 0.018 0.000 2.096 103 R HA -0.039 4.303 4.340 0.003 0.000 0.240 103 R C 2.335 178.634 176.300 -0.002 0.000 1.139 103 R CA 1.384 57.490 56.100 0.009 0.000 0.952 103 R CB -0.802 29.506 30.300 0.014 0.000 0.854 103 R HN 0.483 nan 8.270 nan 0.000 0.436 104 M N -0.604 118.996 119.600 0.000 0.000 2.065 104 M HA -0.199 4.283 4.480 0.003 0.000 0.259 104 M C 2.406 178.697 176.300 -0.016 0.000 1.069 104 M CA 1.740 57.028 55.300 -0.020 0.000 1.110 104 M CB -0.397 32.196 32.600 -0.012 0.000 1.328 104 M HN -0.021 nan 8.290 nan 0.000 0.405 105 R N 0.618 121.117 120.500 -0.001 0.000 2.073 105 R HA -0.179 4.163 4.340 0.003 0.000 0.234 105 R C 1.999 178.297 176.300 -0.004 0.000 1.134 105 R CA 1.891 57.990 56.100 -0.001 0.000 0.952 105 R CB -0.330 29.973 30.300 0.006 0.000 0.850 105 R HN 0.419 nan 8.270 nan 0.000 0.433 106 E N -0.072 120.126 120.200 -0.003 0.000 2.209 106 E HA -0.187 4.165 4.350 0.003 0.000 0.196 106 E C 1.144 177.739 176.600 -0.009 0.000 0.993 106 E CA 1.141 57.538 56.400 -0.004 0.000 0.819 106 E CB -0.011 29.689 29.700 -0.001 0.000 0.745 106 E HN 0.408 nan 8.360 nan 0.000 0.477 107 L N -0.749 120.465 121.223 -0.014 0.000 2.611 107 L HA 0.226 4.568 4.340 0.003 0.000 0.229 107 L C 1.312 178.169 176.870 -0.022 0.000 1.137 107 L CA 0.360 55.188 54.840 -0.020 0.000 0.901 107 L CB 0.340 42.382 42.059 -0.028 0.000 1.098 107 L HN 0.408 nan 8.230 nan 0.000 0.456 108 G N 0.130 108.919 108.800 -0.018 0.000 2.159 108 G HA2 -0.252 3.710 3.960 0.003 0.000 0.256 108 G HA3 -0.252 3.710 3.960 0.003 0.000 0.256 108 G C 0.285 175.172 174.900 -0.022 0.000 0.977 108 G CA 0.037 45.126 45.100 -0.017 0.000 0.652 108 G HN 0.103 nan 8.290 nan 0.000 0.531 109 V N 1.212 121.109 119.914 -0.029 0.000 2.529 109 V HA 0.307 4.429 4.120 0.003 0.000 0.292 109 V C 1.012 177.094 176.094 -0.021 0.000 1.028 109 V CA -0.122 62.156 62.300 -0.037 0.000 1.074 109 V CB 0.870 32.657 31.823 -0.060 0.000 0.958 109 V HN 0.431 nan 8.190 nan 0.000 0.481 110 E N 3.877 124.067 120.200 -0.018 0.000 2.437 110 E HA 0.004 4.356 4.350 0.003 0.000 0.263 110 E C 1.184 177.784 176.600 0.000 0.000 1.030 110 E CA 0.000 56.396 56.400 -0.007 0.000 0.934 110 E CB 0.300 29.996 29.700 -0.006 0.000 0.943 110 E HN 0.538 nan 8.360 nan 0.000 0.444 111 E N 2.063 122.266 120.200 0.006 0.000 2.097 111 E HA -0.272 4.080 4.350 0.003 0.000 0.196 111 E C 1.664 178.277 176.600 0.021 0.000 1.000 111 E CA 1.301 57.709 56.400 0.014 0.000 0.804 111 E CB 0.028 29.735 29.700 0.012 0.000 0.740 111 E HN 0.661 nan 8.360 nan 0.000 0.454 112 E N 0.478 120.689 120.200 0.017 0.000 2.077 112 E HA -0.145 4.206 4.350 0.003 0.000 0.193 112 E C 2.167 178.786 176.600 0.033 0.000 0.989 112 E CA 1.179 57.593 56.400 0.022 0.000 0.800 112 E CB 0.180 29.889 29.700 0.016 0.000 0.746 112 E HN 0.007 nan 8.360 nan 0.000 0.452 113 V N 1.362 121.291 119.914 0.024 0.000 2.332 113 V HA -0.291 3.830 4.120 0.003 0.000 0.248 113 V C 2.355 178.487 176.094 0.064 0.000 1.055 113 V CA 1.775 64.091 62.300 0.028 0.000 1.038 113 V CB -0.446 31.370 31.823 -0.012 0.000 0.651 113 V HN 0.352 nan 8.190 nan 0.000 0.450 114 I N -0.144 120.458 120.570 0.053 0.000 2.163 114 I HA -0.263 3.908 4.170 0.003 0.000 0.243 114 I C 2.568 178.761 176.117 0.127 0.000 1.085 114 I CA 1.764 63.121 61.300 0.095 0.000 1.347 114 I CB -0.503 37.532 38.000 0.059 0.000 1.044 114 I HN 0.399 nan 8.210 nan 0.000 0.408 115 E N 0.830 121.078 120.200 0.079 0.000 2.051 115 E HA -0.208 4.144 4.350 0.003 0.000 0.192 115 E C 1.948 178.591 176.600 0.072 0.000 0.991 115 E CA 1.180 57.618 56.400 0.063 0.000 0.799 115 E CB -0.210 29.514 29.700 0.040 0.000 0.748 115 E HN 0.492 nan 8.360 nan 0.000 0.449 116 N N 0.238 118.988 118.700 0.084 0.000 2.166 116 N HA -0.141 4.600 4.740 0.003 0.000 0.186 116 N C 1.715 177.301 175.510 0.127 0.000 1.019 116 N CA 0.777 53.878 53.050 0.084 0.000 0.856 116 N CB -0.189 38.345 38.487 0.078 0.000 0.993 116 N HN 0.086 nan 8.380 nan 0.000 0.426 117 F N 2.284 122.235 119.950 0.001 0.000 2.146 117 F HA -0.079 4.450 4.527 0.003 0.000 0.298 117 F C 2.455 178.256 175.800 0.001 0.000 1.096 117 F CA 0.919 58.919 58.000 0.001 0.000 1.275 117 F CB -0.422 38.579 39.000 0.002 0.000 1.008 117 F HN -0.098 nan 8.300 nan 0.000 0.480 118 S N 1.141 116.858 115.700 0.028 0.000 2.359 118 S HA -0.239 4.233 4.470 0.003 0.000 0.223 118 S C 2.206 176.729 174.600 -0.128 0.000 1.039 118 S CA 1.962 60.117 58.200 -0.076 0.000 1.042 118 S CB -0.722 62.485 63.200 0.011 0.000 0.915 118 S HN 0.419 nan 8.310 nan 0.000 0.439 119 I N 1.304 121.833 120.570 -0.068 0.000 2.394 119 I HA -0.164 4.008 4.170 0.003 0.000 0.251 119 I C 1.621 177.683 176.117 -0.090 0.000 1.136 119 I CA 1.262 62.523 61.300 -0.064 0.000 1.425 119 I CB -0.456 37.528 38.000 -0.027 0.000 1.079 119 I HN 0.202 nan 8.210 nan 0.000 0.425 120 D N -0.332 120.003 120.400 -0.109 0.000 2.289 120 D HA -0.050 4.592 4.640 0.003 0.000 0.207 120 D C 1.827 178.011 176.300 -0.193 0.000 0.966 120 D CA 0.821 54.755 54.000 -0.110 0.000 0.868 120 D CB 0.515 41.288 40.800 -0.045 0.000 0.943 120 D HN 0.117 nan 8.370 nan 0.000 0.514 121 V N -0.663 119.028 119.914 -0.371 0.000 3.229 121 V HA 0.064 4.185 4.120 0.003 0.000 0.239 121 V C 0.938 176.817 176.094 -0.358 0.000 1.390 121 V CA 0.083 62.125 62.300 -0.429 0.000 1.231 121 V CB 0.427 31.788 31.823 -0.770 0.000 1.025 121 V HN 0.007 nan 8.190 nan 0.000 0.461 122 L N 1.899 122.887 121.223 -0.391 0.000 2.693 122 L HA 0.223 4.565 4.340 0.003 0.000 0.242 122 L C 0.784 177.577 176.870 -0.128 0.000 1.157 122 L CA 1.042 55.749 54.840 -0.221 0.000 0.929 122 L CB -0.945 41.008 42.059 -0.176 0.000 1.103 122 L HN 0.326 nan 8.230 nan 0.000 0.430 123 N N -0.812 117.814 118.700 -0.123 0.000 2.497 123 N HA 0.241 4.983 4.740 0.003 0.000 0.284 123 N C -2.162 173.307 175.510 -0.067 0.000 1.459 123 N CA -0.831 52.172 53.050 -0.079 0.000 0.899 123 N CB 0.177 38.622 38.487 -0.070 0.000 1.316 123 N HN 0.100 nan 8.380 nan 0.000 0.500 124 P HA -0.016 nan 4.420 nan 0.000 0.266 124 P C -0.271 177.003 177.300 -0.044 0.000 1.186 124 P CA 0.220 63.286 63.100 -0.055 0.000 0.767 124 P CB 0.915 32.584 31.700 -0.052 0.000 0.820 125 V N 1.963 121.854 119.914 -0.039 0.000 2.540 125 V HA 0.770 4.891 4.120 0.003 0.000 0.302 125 V C 0.415 176.491 176.094 -0.031 0.000 1.035 125 V CA 0.240 62.521 62.300 -0.033 0.000 0.873 125 V CB 0.975 32.780 31.823 -0.030 0.000 0.992 125 V HN 1.043 nan 8.190 nan 0.000 0.428 126 G N 3.878 112.661 108.800 -0.028 0.000 2.730 126 G HA2 -0.000 3.962 3.960 0.003 0.000 0.686 126 G HA3 -0.000 3.962 3.960 0.003 0.000 0.686 126 G C -0.842 174.039 174.900 -0.032 0.000 1.343 126 G CA -0.135 44.948 45.100 -0.028 0.000 0.826 126 G HN 1.070 nan 8.290 nan 0.000 0.582 127 D N -0.388 119.993 120.400 -0.031 0.000 2.506 127 D HA 0.497 5.139 4.640 0.003 0.000 0.272 127 D C 1.338 177.610 176.300 -0.046 0.000 1.214 127 D CA -0.042 53.935 54.000 -0.038 0.000 1.067 127 D CB 0.284 41.064 40.800 -0.032 0.000 1.117 127 D HN 0.485 nan 8.370 nan 0.000 0.578 128 E N -0.244 119.918 120.200 -0.063 0.000 2.097 128 E HA -0.212 4.140 4.350 0.003 0.000 0.196 128 E C 1.777 178.350 176.600 -0.046 0.000 1.000 128 E CA 1.891 58.244 56.400 -0.078 0.000 0.804 128 E CB -0.094 29.534 29.700 -0.121 0.000 0.740 128 E HN 0.568 nan 8.360 nan 0.000 0.454 129 E N 0.530 120.712 120.200 -0.029 0.000 2.046 129 E HA -0.164 4.188 4.350 0.003 0.000 0.190 129 E C 2.073 178.667 176.600 -0.010 0.000 0.982 129 E CA 0.960 57.354 56.400 -0.011 0.000 0.800 129 E CB -0.130 29.568 29.700 -0.003 0.000 0.756 129 E HN 0.366 nan 8.360 nan 0.000 0.449 130 E N 1.020 121.209 120.200 -0.017 0.000 2.118 130 E HA -0.219 4.133 4.350 0.003 0.000 0.195 130 E C 1.952 178.538 176.600 -0.024 0.000 0.992 130 E CA 1.142 57.530 56.400 -0.019 0.000 0.804 130 E CB -0.186 29.501 29.700 -0.021 0.000 0.741 130 E HN 0.123 nan 8.360 nan 0.000 0.458 131 N N 0.618 119.302 118.700 -0.026 0.000 2.120 131 N HA -0.154 4.588 4.740 0.003 0.000 0.188 131 N C 1.712 177.210 175.510 -0.020 0.000 1.024 131 N CA 1.037 54.072 53.050 -0.027 0.000 0.852 131 N CB -0.016 38.452 38.487 -0.032 0.000 1.003 131 N HN -0.062 nan 8.380 nan 0.000 0.424 132 V N 0.939 120.846 119.914 -0.012 0.000 2.237 132 V HA -0.220 3.902 4.120 0.003 0.000 0.245 132 V C 2.274 178.362 176.094 -0.009 0.000 1.046 132 V CA 1.291 63.593 62.300 0.002 0.000 1.007 132 V CB -0.535 31.301 31.823 0.021 0.000 0.638 132 V HN 0.353 nan 8.190 nan 0.000 0.445 133 I N 0.222 120.782 120.570 -0.017 0.000 2.151 133 I HA -0.257 3.915 4.170 0.003 0.000 0.243 133 I C 2.610 178.682 176.117 -0.074 0.000 1.080 133 I CA 2.094 63.363 61.300 -0.051 0.000 1.339 133 I CB -1.284 36.691 38.000 -0.042 0.000 1.039 133 I HN 0.448 nan 8.210 nan 0.000 0.409 134 E N 1.188 121.357 120.200 -0.052 0.000 2.085 134 E HA -0.173 4.179 4.350 0.003 0.000 0.194 134 E C 2.262 178.831 176.600 -0.051 0.000 0.994 134 E CA 1.732 58.102 56.400 -0.051 0.000 0.801 134 E CB -0.660 29.018 29.700 -0.037 0.000 0.743 134 E HN 0.449 nan 8.360 nan 0.000 0.453 135 G N -0.108 108.669 108.800 -0.039 0.000 2.418 135 G HA2 -0.216 3.746 3.960 0.003 0.000 0.217 135 G HA3 -0.216 3.746 3.960 0.003 0.000 0.217 135 G C 1.748 176.621 174.900 -0.045 0.000 1.158 135 G CA 0.973 46.055 45.100 -0.031 0.000 0.771 135 G HN 0.259 nan 8.290 nan 0.000 0.545 136 V N 0.883 120.758 119.914 -0.066 0.000 2.287 136 V HA -0.209 3.913 4.120 0.003 0.000 0.248 136 V C 2.820 178.834 176.094 -0.134 0.000 1.053 136 V CA 2.344 64.581 62.300 -0.104 0.000 1.027 136 V CB -0.451 31.263 31.823 -0.182 0.000 0.646 136 V HN 0.372 nan 8.190 nan 0.000 0.447 137 K N -0.323 119.990 120.400 -0.144 0.000 2.097 137 K HA -0.172 4.150 4.320 0.003 0.000 0.206 137 K C 2.362 178.916 176.600 -0.075 0.000 1.049 137 K CA 1.434 57.648 56.287 -0.123 0.000 0.933 137 K CB -0.268 32.167 32.500 -0.109 0.000 0.717 137 K HN 0.403 nan 8.250 nan 0.000 0.442 138 R N 0.694 121.160 120.500 -0.058 0.000 2.096 138 R HA -0.059 4.283 4.340 0.003 0.000 0.235 138 R C 2.370 178.652 176.300 -0.030 0.000 1.127 138 R CA 1.045 57.123 56.100 -0.037 0.000 0.968 138 R CB -0.301 29.982 30.300 -0.027 0.000 0.861 138 R HN 0.158 nan 8.270 nan 0.000 0.440 139 L N 0.697 121.899 121.223 -0.034 0.000 2.005 139 L HA -0.161 4.181 4.340 0.003 0.000 0.207 139 L C 2.412 179.265 176.870 -0.028 0.000 1.072 139 L CA 1.374 56.199 54.840 -0.026 0.000 0.744 139 L CB -0.347 41.696 42.059 -0.028 0.000 0.895 139 L HN 0.107 nan 8.230 nan 0.000 0.433 140 K N -0.051 120.321 120.400 -0.046 0.000 2.113 140 K HA -0.176 4.146 4.320 0.003 0.000 0.208 140 K C 2.046 178.629 176.600 -0.028 0.000 1.047 140 K CA 1.882 58.144 56.287 -0.042 0.000 0.928 140 K CB -0.224 32.236 32.500 -0.067 0.000 0.716 140 K HN 0.389 nan 8.250 nan 0.000 0.446 141 S N -0.041 115.641 115.700 -0.030 0.000 2.593 141 S HA 0.027 4.498 4.470 0.003 0.000 0.217 141 S C 0.677 175.272 174.600 -0.008 0.000 0.966 141 S CA -0.459 57.729 58.200 -0.019 0.000 0.914 141 S CB 0.270 63.455 63.200 -0.025 0.000 0.776 141 S HN 0.065 nan 8.310 nan 0.000 0.523 142 S N 2.284 117.982 115.700 -0.003 0.000 2.545 142 S HA 0.381 4.853 4.470 0.003 0.000 0.275 142 S C -1.700 172.914 174.600 0.022 0.000 1.299 142 S CA -1.363 56.842 58.200 0.009 0.000 1.048 142 S CB 0.877 64.085 63.200 0.013 0.000 0.938 142 S HN 0.085 nan 8.310 nan 0.000 0.496 143 P HA -0.019 nan 4.420 nan 0.000 0.218 143 P C 1.003 178.341 177.300 0.062 0.000 1.148 143 P CA 1.003 64.122 63.100 0.032 0.000 0.822 143 P CB 0.084 31.795 31.700 0.018 0.000 0.784 144 L N -1.697 119.571 121.223 0.075 0.000 2.478 144 L HA 0.010 4.352 4.340 0.003 0.000 0.223 144 L C 0.571 177.565 176.870 0.206 0.000 1.140 144 L CA 0.249 55.178 54.840 0.148 0.000 0.842 144 L CB -0.227 41.906 42.059 0.123 0.000 0.953 144 L HN -0.048 nan 8.230 nan 0.000 0.452 145 I N 0.678 121.307 120.570 0.100 0.000 2.328 145 I HA 0.319 4.491 4.170 0.003 0.000 0.287 145 I C -2.181 173.952 176.117 0.026 0.000 1.012 145 I CA -2.809 58.514 61.300 0.039 0.000 1.195 145 I CB 0.562 38.565 38.000 0.005 0.000 1.350 145 I HN -0.277 nan 8.210 nan 0.000 0.464 146 P HA 0.062 nan 4.420 nan 0.000 0.265 146 P C 0.805 178.097 177.300 -0.012 0.000 1.193 146 P CA -0.080 63.021 63.100 0.001 0.000 0.765 146 P CB 0.805 32.477 31.700 -0.046 0.000 0.823 147 E N 1.225 121.427 120.200 0.003 0.000 2.267 147 E HA -0.145 4.207 4.350 0.003 0.000 0.197 147 E C 1.538 178.134 176.600 -0.007 0.000 0.998 147 E CA 1.563 57.962 56.400 -0.000 0.000 0.830 147 E CB -0.578 29.127 29.700 0.008 0.000 0.751 147 E HN 0.546 nan 8.360 nan 0.000 0.491 148 S N 0.201 115.893 115.700 -0.013 0.000 2.522 148 S HA -0.004 4.468 4.470 0.003 0.000 0.227 148 S C 1.084 175.665 174.600 -0.031 0.000 0.986 148 S CA -0.142 58.048 58.200 -0.017 0.000 0.929 148 S CB -0.025 63.166 63.200 -0.016 0.000 0.769 148 S HN -0.017 nan 8.310 nan 0.000 0.529 149 I N 3.335 123.877 120.570 -0.047 0.000 2.533 149 I HA 0.280 4.452 4.170 0.003 0.000 0.284 149 I C 1.134 177.208 176.117 -0.073 0.000 1.109 149 I CA -0.255 61.006 61.300 -0.065 0.000 1.412 149 I CB -0.081 37.871 38.000 -0.081 0.000 1.396 149 I HN 0.228 nan 8.210 nan 0.000 0.543 150 G N 6.294 115.040 108.800 -0.090 0.000 2.364 150 G HA2 0.431 4.393 3.960 0.003 0.000 0.267 150 G HA3 0.431 4.393 3.960 0.003 0.000 0.267 150 G C -0.447 174.251 174.900 -0.336 0.000 1.233 150 G CA -0.223 44.764 45.100 -0.188 0.000 0.885 150 G HN 0.403 nan 8.290 nan 0.000 0.490 151 V N 5.141 124.836 119.914 -0.364 0.000 2.349 151 V HA 0.319 4.441 4.120 0.003 0.000 0.284 151 V C -0.499 175.461 176.094 -0.222 0.000 1.014 151 V CA -0.950 61.196 62.300 -0.256 0.000 0.826 151 V CB 0.701 32.477 31.823 -0.078 0.000 1.009 151 V HN 0.743 nan 8.190 nan 0.000 0.431 152 H N 2.439 121.592 119.070 0.137 0.000 2.544 152 H HA 0.779 5.337 4.556 0.003 0.000 0.342 152 H C 0.277 175.698 175.328 0.155 0.000 1.185 152 H CA -0.580 55.564 56.048 0.159 0.000 1.264 152 H CB 2.480 32.274 29.762 0.053 0.000 1.607 152 H HN 0.748 nan 8.280 nan 0.000 0.550 153 G N 0.978 109.964 108.800 0.310 0.000 2.707 153 G HA2 0.550 4.511 3.960 0.003 0.000 0.299 153 G HA3 0.550 4.511 3.960 0.003 0.000 0.299 153 G C -1.084 173.900 174.900 0.141 0.000 1.442 153 G CA -0.485 44.730 45.100 0.191 0.000 1.009 153 G HN 0.369 nan 8.290 nan 0.000 0.515 154 L N 1.619 122.901 121.223 0.098 0.000 2.327 154 L HA 0.701 5.043 4.340 0.003 0.000 0.258 154 L C -0.843 176.062 176.870 0.058 0.000 1.024 154 L CA -1.179 53.702 54.840 0.068 0.000 0.825 154 L CB 2.843 44.935 42.059 0.054 0.000 1.386 154 L HN 0.499 nan 8.230 nan 0.000 0.417 155 I N 1.623 122.222 120.570 0.048 0.000 2.534 155 I HA 0.486 4.658 4.170 0.003 0.000 0.288 155 I C -1.376 174.772 176.117 0.050 0.000 1.077 155 I CA -0.443 60.886 61.300 0.048 0.000 1.051 155 I CB 2.136 40.154 38.000 0.030 0.000 1.234 155 I HN 0.556 nan 8.210 nan 0.000 0.425 156 I N 6.690 127.303 120.570 0.073 0.000 2.498 156 I HA 0.328 4.500 4.170 0.003 0.000 0.301 156 I C -0.424 175.739 176.117 0.076 0.000 0.984 156 I CA -0.512 60.827 61.300 0.064 0.000 1.204 156 I CB 1.358 39.394 38.000 0.060 0.000 1.362 156 I HN 0.578 nan 8.210 nan 0.000 0.471 157 D N 6.346 126.777 120.400 0.052 0.000 2.339 157 D HA -0.003 4.638 4.640 0.003 0.000 0.256 157 D C 0.939 177.272 176.300 0.055 0.000 1.214 157 D CA -0.104 53.927 54.000 0.051 0.000 0.877 157 D CB 1.201 42.020 40.800 0.032 0.000 1.111 157 D HN 0.557 nan 8.370 nan 0.000 0.478 158 I N 4.670 125.291 120.570 0.084 0.000 2.657 158 I HA -0.216 3.955 4.170 0.003 0.000 0.261 158 I C 1.346 177.477 176.117 0.023 0.000 1.212 158 I CA 1.062 62.398 61.300 0.060 0.000 1.453 158 I CB -0.117 37.959 38.000 0.127 0.000 1.092 158 I HN 0.381 nan 8.210 nan 0.000 0.452 159 N N -1.245 117.471 118.700 0.027 0.000 2.463 159 N HA 0.047 4.789 4.740 0.003 0.000 0.183 159 N C 1.707 177.223 175.510 0.010 0.000 1.064 159 N CA 1.390 54.449 53.050 0.015 0.000 0.879 159 N CB 0.104 38.602 38.487 0.017 0.000 1.148 159 N HN 0.480 nan 8.380 nan 0.000 0.451 160 T N -3.527 111.034 114.554 0.013 0.000 2.990 160 T HA 0.310 4.662 4.350 0.003 0.000 0.249 160 T C 1.402 176.106 174.700 0.008 0.000 1.039 160 T CA 0.906 63.011 62.100 0.009 0.000 1.036 160 T CB 0.642 69.516 68.868 0.010 0.000 0.994 160 T HN 0.203 nan 8.240 nan 0.000 0.489 161 G N 1.822 110.629 108.800 0.011 0.000 2.176 161 G HA2 -0.273 3.689 3.960 0.003 0.000 0.253 161 G HA3 -0.273 3.689 3.960 0.003 0.000 0.253 161 G C 0.126 175.033 174.900 0.011 0.000 0.979 161 G CA 0.079 45.184 45.100 0.009 0.000 0.641 161 G HN 0.839 nan 8.290 nan 0.000 0.530 162 R N 0.457 120.964 120.500 0.013 0.000 2.401 162 R HA 0.529 4.871 4.340 0.003 0.000 0.299 162 R C 0.381 176.690 176.300 0.015 0.000 1.064 162 R CA -0.327 55.780 56.100 0.011 0.000 1.000 162 R CB 0.075 30.381 30.300 0.010 0.000 0.973 162 R HN 0.282 nan 8.270 nan 0.000 0.438 163 L N 4.298 125.527 121.223 0.011 0.000 2.357 163 L HA 0.393 4.734 4.340 0.003 0.000 0.273 163 L C 0.085 176.962 176.870 0.011 0.000 1.080 163 L CA -0.335 54.513 54.840 0.013 0.000 0.803 163 L CB 1.320 43.383 42.059 0.007 0.000 1.174 163 L HN 0.578 nan 8.230 nan 0.000 0.443 164 K N 4.976 125.386 120.400 0.016 0.000 2.579 164 K HA 0.427 4.749 4.320 0.003 0.000 0.250 164 K C -2.654 173.958 176.600 0.019 0.000 0.952 164 K CA -1.669 54.627 56.287 0.014 0.000 0.857 164 K CB 2.059 34.570 32.500 0.017 0.000 1.123 164 K HN 0.185 nan 8.250 nan 0.000 0.433 165 P HA 0.055 nan 4.420 nan 0.000 0.271 165 P C -0.089 177.235 177.300 0.040 0.000 1.216 165 P CA -0.194 62.916 63.100 0.017 0.000 0.776 165 P CB 1.180 32.872 31.700 -0.012 0.000 0.881 166 L N 1.747 123.015 121.223 0.076 0.000 2.685 166 L HA 0.294 4.636 4.340 0.003 0.000 0.235 166 L C 0.193 177.177 176.870 0.189 0.000 1.070 166 L CA 0.275 55.177 54.840 0.104 0.000 0.888 166 L CB 0.232 42.349 42.059 0.096 0.000 1.203 166 L HN 0.382 nan 8.230 nan 0.000 0.499 167 Y N 0.745 121.070 120.300 0.042 0.000 2.299 167 Y HA 0.468 5.020 4.550 0.002 0.000 0.318 167 Y C -1.786 174.180 175.900 0.111 0.000 1.205 167 Y CA -0.958 57.176 58.100 0.057 0.000 1.106 167 Y CB 0.896 39.383 38.460 0.045 0.000 1.246 167 Y HN -0.201 nan 8.280 nan 0.000 0.415 168 L N 5.659 126.557 121.223 -0.542 0.000 2.307 168 L HA 0.470 4.812 4.340 0.003 0.000 0.284 168 L C -0.626 175.903 176.870 -0.567 0.000 1.023 168 L CA -0.753 53.895 54.840 -0.320 0.000 0.810 168 L CB 1.435 43.355 42.059 -0.231 0.000 1.231 168 L HN 0.617 nan 8.230 nan 0.000 0.423 169 D N 2.075 122.472 120.400 -0.004 0.000 2.229 169 D HA 0.152 4.794 4.640 0.003 0.000 0.249 169 D C -0.048 176.282 176.300 0.051 0.000 1.027 169 D CA -0.405 53.551 54.000 -0.072 0.000 0.923 169 D CB 1.168 41.926 40.800 -0.070 0.000 1.174 169 D HN 0.521 nan 8.370 nan 0.000 0.443 170 E N 0.000 120.209 120.200 0.014 0.000 2.725 170 E HA 0.000 4.352 4.350 0.003 0.000 0.291 170 E CA 0.000 56.413 56.400 0.021 0.000 0.976 170 E CB 0.000 29.716 29.700 0.027 0.000 0.812 170 E HN 0.000 nan 8.360 nan 0.000 0.440