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 2ecu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKEAFKEALA RFASGVTVVA ARLGEEERGM TATAFMSLSL EPPLVALAVS DATA SEQUENCE ERAKLLPVLE GAGAFTVSLL REGQEAVSEH FAGRPKEGIA LEEGRVKGAL DATA SEQUENCE AVLRCRLHAL YPGGDHRIVV GLVEEVELGE GGPPLVYFQR GYRRLVWPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.337 176.300 0.061 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 K N -0.702 119.742 120.400 0.074 0.000 3.088 2 K HA -0.212 4.108 4.320 0.000 0.000 0.273 2 K C 0.343 177.026 176.600 0.138 0.000 1.111 2 K CA 1.278 57.648 56.287 0.139 0.000 0.803 2 K CB -1.431 31.197 32.500 0.214 0.000 1.226 2 K HN 0.776 nan 8.250 nan 0.000 0.485 3 E N 0.366 120.613 120.200 0.079 0.000 2.058 3 E HA -0.117 4.233 4.350 0.000 0.000 0.194 3 E C 2.104 178.736 176.600 0.054 0.000 0.997 3 E CA 1.827 58.257 56.400 0.050 0.000 0.801 3 E CB -0.177 29.540 29.700 0.030 0.000 0.746 3 E HN 0.514 nan 8.360 nan 0.000 0.450 4 A N 0.207 123.072 122.820 0.075 0.000 1.902 4 A HA -0.165 4.155 4.320 0.000 0.000 0.217 4 A C 2.101 179.758 177.584 0.121 0.000 1.181 4 A CA 1.297 53.380 52.037 0.076 0.000 0.623 4 A CB -0.772 18.271 19.000 0.073 0.000 0.818 4 A HN 0.336 nan 8.150 nan 0.000 0.443 5 F N 0.995 120.942 119.950 -0.005 0.000 2.102 5 F HA -0.133 4.394 4.527 0.001 0.000 0.298 5 F C 2.038 177.836 175.800 -0.004 0.000 1.105 5 F CA 2.038 60.035 58.000 -0.006 0.000 1.239 5 F CB -0.356 38.639 39.000 -0.008 0.000 0.991 5 F HN 0.150 nan 8.300 nan 0.000 0.474 6 K N -0.294 120.025 120.400 -0.134 0.000 2.097 6 K HA -0.216 4.105 4.320 0.000 0.000 0.206 6 K C 2.004 178.500 176.600 -0.174 0.000 1.049 6 K CA 1.518 57.661 56.287 -0.240 0.000 0.933 6 K CB -0.278 32.165 32.500 -0.095 0.000 0.717 6 K HN 0.218 nan 8.250 nan 0.000 0.442 7 E N 1.287 121.431 120.200 -0.092 0.000 2.106 7 E HA -0.117 4.233 4.350 0.000 0.000 0.192 7 E C 1.754 178.304 176.600 -0.082 0.000 0.984 7 E CA 1.403 57.754 56.400 -0.082 0.000 0.806 7 E CB -0.136 29.538 29.700 -0.043 0.000 0.750 7 E HN 0.254 nan 8.360 nan 0.000 0.458 8 A N 0.601 123.387 122.820 -0.057 0.000 1.902 8 A HA -0.115 4.205 4.320 0.000 0.000 0.217 8 A C 2.303 179.863 177.584 -0.040 0.000 1.181 8 A CA 1.460 53.486 52.037 -0.019 0.000 0.623 8 A CB -0.743 18.279 19.000 0.036 0.000 0.818 8 A HN 0.350 nan 8.150 nan 0.000 0.443 9 L N -0.858 120.270 121.223 -0.159 0.000 2.141 9 L HA -0.150 4.191 4.340 0.000 0.000 0.209 9 L C 2.945 179.798 176.870 -0.029 0.000 1.094 9 L CA 0.879 55.640 54.840 -0.131 0.000 0.763 9 L CB -0.517 41.342 42.059 -0.334 0.000 0.908 9 L HN 0.431 nan 8.230 nan 0.000 0.437 10 A N 0.102 122.861 122.820 -0.103 0.000 2.121 10 A HA -0.128 4.192 4.320 0.000 0.000 0.218 10 A C 2.186 179.614 177.584 -0.261 0.000 1.154 10 A CA 1.024 52.965 52.037 -0.161 0.000 0.679 10 A CB -0.377 18.496 19.000 -0.212 0.000 0.795 10 A HN 0.368 nan 8.150 nan 0.000 0.458 11 R N -2.124 118.319 120.500 -0.096 0.000 2.334 11 R HA 0.175 4.515 4.340 0.000 0.000 0.220 11 R C -0.620 175.914 176.300 0.390 0.000 0.917 11 R CA -0.201 55.929 56.100 0.051 0.000 1.073 11 R CB 0.011 30.362 30.300 0.086 0.000 1.056 11 R HN 0.441 nan 8.270 nan 0.000 0.506 12 F N 1.653 121.707 119.950 0.173 0.000 2.334 12 F HA 0.449 4.976 4.527 0.000 0.000 0.367 12 F C -0.022 175.934 175.800 0.260 0.000 1.115 12 F CA -1.602 56.509 58.000 0.184 0.000 1.116 12 F CB 0.497 39.548 39.000 0.086 0.000 1.230 12 F HN -0.086 nan 8.300 nan 0.000 0.484 13 A N 4.366 127.022 122.820 -0.274 0.000 2.386 13 A HA 0.659 4.980 4.320 0.000 0.000 0.248 13 A C -0.210 177.103 177.584 -0.451 0.000 1.082 13 A CA 0.444 52.361 52.037 -0.199 0.000 0.789 13 A CB 0.166 18.957 19.000 -0.349 0.000 1.025 13 A HN 1.072 nan 8.150 nan 0.000 0.490 14 S N 0.245 115.877 115.700 -0.113 0.000 2.587 14 S HA 0.719 5.189 4.470 0.000 0.000 0.269 14 S C 0.072 174.711 174.600 0.065 0.000 1.154 14 S CA -0.241 57.941 58.200 -0.031 0.000 0.824 14 S CB 0.653 63.928 63.200 0.126 0.000 1.118 14 S HN 1.762 nan 8.310 nan 0.000 0.462 15 G N -0.155 108.691 108.800 0.076 0.000 2.588 15 G HA2 0.572 4.532 3.960 0.000 0.000 0.278 15 G HA3 0.572 4.532 3.960 0.000 0.000 0.278 15 G C -0.955 174.003 174.900 0.097 0.000 1.307 15 G CA -0.605 44.536 45.100 0.068 0.000 1.016 15 G HN 1.161 nan 8.290 nan 0.000 0.503 16 V N -0.080 119.875 119.914 0.068 0.000 2.588 16 V HA 0.659 4.779 4.120 0.000 0.000 0.304 16 V C 0.324 176.411 176.094 -0.011 0.000 1.042 16 V CA -0.374 61.965 62.300 0.066 0.000 0.877 16 V CB 1.519 33.426 31.823 0.139 0.000 0.996 16 V HN 1.187 nan 8.190 nan 0.000 0.425 17 T N 1.262 115.792 114.554 -0.040 0.000 2.926 17 T HA 0.833 5.183 4.350 0.000 0.000 0.289 17 T C -1.030 173.627 174.700 -0.072 0.000 1.054 17 T CA -0.792 61.239 62.100 -0.116 0.000 1.015 17 T CB 2.041 70.760 68.868 -0.248 0.000 1.167 17 T HN 0.348 nan 8.240 nan 0.000 0.526 18 V N 1.868 121.712 119.914 -0.117 0.000 2.483 18 V HA 0.520 4.640 4.120 0.000 0.000 0.297 18 V C -0.416 175.583 176.094 -0.159 0.000 1.027 18 V CA -0.756 61.447 62.300 -0.160 0.000 0.855 18 V CB 1.664 33.310 31.823 -0.295 0.000 0.995 18 V HN 0.912 nan 8.190 nan 0.000 0.424 19 V N 4.189 124.033 119.914 -0.116 0.000 2.427 19 V HA 0.906 5.027 4.120 0.000 0.000 0.286 19 V C 0.370 176.414 176.094 -0.083 0.000 1.034 19 V CA -0.195 62.075 62.300 -0.051 0.000 0.893 19 V CB 1.429 33.223 31.823 -0.048 0.000 0.982 19 V HN 1.017 nan 8.190 nan 0.000 0.452 20 A N 3.660 126.470 122.820 -0.017 0.000 2.556 20 A HA 1.053 5.373 4.320 0.000 0.000 0.294 20 A C -0.596 177.027 177.584 0.064 0.000 1.091 20 A CA -0.177 51.841 52.037 -0.030 0.000 0.704 20 A CB 2.118 21.055 19.000 -0.105 0.000 1.300 20 A HN 1.674 nan 8.150 nan 0.000 0.406 21 A N 0.761 123.609 122.820 0.047 0.000 2.612 21 A HA 0.870 5.190 4.320 0.000 0.000 0.293 21 A C -0.819 176.793 177.584 0.046 0.000 1.075 21 A CA -0.597 51.485 52.037 0.076 0.000 0.680 21 A CB 1.280 20.337 19.000 0.096 0.000 1.279 21 A HN 1.558 nan 8.150 nan 0.000 0.411 22 R N 0.198 120.726 120.500 0.046 0.000 2.686 22 R HA 0.874 5.215 4.340 0.000 0.000 0.283 22 R C -1.984 174.334 176.300 0.031 0.000 0.978 22 R CA -0.744 55.376 56.100 0.034 0.000 0.897 22 R CB 1.756 32.073 30.300 0.028 0.000 1.192 22 R HN 0.785 nan 8.270 nan 0.000 0.457 23 L N 2.030 123.268 121.223 0.025 0.000 2.516 23 L HA 0.558 4.899 4.340 0.000 0.000 0.267 23 L C 0.509 177.389 176.870 0.017 0.000 0.957 23 L CA 1.025 55.878 54.840 0.021 0.000 0.860 23 L CB 1.827 43.898 42.059 0.020 0.000 1.265 23 L HN 1.041 nan 8.230 nan 0.000 0.403 24 G N 3.948 112.757 108.800 0.015 0.000 2.629 24 G HA2 -0.315 3.645 3.960 0.000 0.000 0.313 24 G HA3 -0.315 3.645 3.960 0.000 0.000 0.313 24 G C 0.511 175.419 174.900 0.014 0.000 1.217 24 G CA 0.640 45.748 45.100 0.013 0.000 0.994 24 G HN 0.697 nan 8.290 nan 0.000 0.549 25 E N 1.456 121.665 120.200 0.014 0.000 2.463 25 E HA 0.234 4.585 4.350 0.000 0.000 0.193 25 E C 0.739 177.351 176.600 0.020 0.000 1.041 25 E CA 0.263 56.672 56.400 0.016 0.000 0.879 25 E CB 0.569 30.277 29.700 0.013 0.000 0.997 25 E HN 0.549 nan 8.360 nan 0.000 0.478 26 E N 1.896 122.109 120.200 0.021 0.000 2.179 26 E HA 0.216 4.566 4.350 0.000 0.000 0.275 26 E C -0.994 175.624 176.600 0.031 0.000 0.945 26 E CA -0.416 55.999 56.400 0.025 0.000 0.792 26 E CB 1.198 30.910 29.700 0.021 0.000 1.125 26 E HN -0.040 nan 8.360 nan 0.000 0.397 27 E N 4.015 124.240 120.200 0.040 0.000 2.290 27 E HA 0.384 4.734 4.350 0.000 0.000 0.274 27 E C -1.383 175.256 176.600 0.064 0.000 0.889 27 E CA -0.678 55.750 56.400 0.046 0.000 0.760 27 E CB 1.264 30.993 29.700 0.048 0.000 1.206 27 E HN 0.450 nan 8.360 nan 0.000 0.419 28 R N 1.973 122.506 120.500 0.056 0.000 2.744 28 R HA 0.638 4.978 4.340 0.000 0.000 0.279 28 R C -0.708 175.618 176.300 0.043 0.000 0.977 28 R CA -0.992 55.154 56.100 0.076 0.000 0.906 28 R CB 2.329 32.661 30.300 0.053 0.000 1.197 28 R HN 0.519 nan 8.270 nan 0.000 0.463 29 G N 1.435 110.290 108.800 0.092 0.000 2.482 29 G HA2 0.664 4.625 3.960 0.000 0.000 0.317 29 G HA3 0.664 4.625 3.960 0.000 0.000 0.317 29 G C -1.148 173.786 174.900 0.057 0.000 1.241 29 G CA -0.499 44.517 45.100 -0.140 0.000 0.967 29 G HN 0.418 nan 8.290 nan 0.000 0.482 30 M N 1.792 121.364 119.600 -0.046 0.000 2.277 30 M HA 0.357 4.837 4.480 0.000 0.000 0.282 30 M C -0.781 175.537 176.300 0.031 0.000 1.074 30 M CA -0.456 54.876 55.300 0.054 0.000 0.954 30 M CB 2.037 34.648 32.600 0.017 0.000 1.672 30 M HN 0.469 nan 8.290 nan 0.000 0.471 31 T N 3.374 117.989 114.554 0.101 0.000 2.901 31 T HA 0.626 4.977 4.350 0.000 0.000 0.301 31 T C -0.410 174.311 174.700 0.035 0.000 1.012 31 T CA -0.158 61.986 62.100 0.073 0.000 1.135 31 T CB 0.681 69.614 68.868 0.108 0.000 0.936 31 T HN 0.655 nan 8.240 nan 0.000 0.539 32 A N 2.064 124.899 122.820 0.024 0.000 2.459 32 A HA 0.613 4.933 4.320 0.000 0.000 0.296 32 A C 0.853 178.471 177.584 0.056 0.000 1.039 32 A CA -0.742 51.320 52.037 0.041 0.000 0.698 32 A CB 1.198 20.236 19.000 0.063 0.000 1.261 32 A HN 0.787 nan 8.150 nan 0.000 0.405 33 T N -0.806 113.785 114.554 0.062 0.000 3.014 33 T HA 0.370 4.720 4.350 0.000 0.000 0.250 33 T C 0.958 175.765 174.700 0.179 0.000 1.060 33 T CA 0.873 63.039 62.100 0.109 0.000 1.040 33 T CB 0.060 68.978 68.868 0.085 0.000 0.971 33 T HN 1.496 nan 8.240 nan 0.000 0.497 34 A N 1.627 124.532 122.820 0.143 0.000 2.915 34 A HA 0.591 4.911 4.320 0.000 0.000 0.292 34 A C -0.585 177.126 177.584 0.212 0.000 1.632 34 A CA -0.573 51.545 52.037 0.136 0.000 1.337 34 A CB -1.277 17.756 19.000 0.055 0.000 1.111 34 A HN 0.602 nan 8.150 nan 0.000 0.569 35 F N 2.722 122.718 119.950 0.076 0.000 2.591 35 F HA 0.760 5.287 4.527 0.001 0.000 0.309 35 F C -0.759 175.096 175.800 0.091 0.000 1.098 35 F CA -1.167 56.880 58.000 0.078 0.000 0.937 35 F CB 1.648 40.694 39.000 0.077 0.000 1.250 35 F HN 0.557 nan 8.300 nan 0.000 0.447 36 M N 3.389 122.455 119.600 -0.889 0.000 2.534 36 M HA 0.505 4.985 4.480 0.000 0.000 0.280 36 M C -1.429 174.449 176.300 -0.702 0.000 1.217 36 M CA -0.809 54.131 55.300 -0.601 0.000 0.893 36 M CB 1.886 34.362 32.600 -0.206 0.000 1.730 36 M HN 0.600 nan 8.290 nan 0.000 0.483 37 S N 1.171 116.642 115.700 -0.382 0.000 2.579 37 S HA 0.445 4.915 4.470 0.000 0.000 0.275 37 S C 0.023 174.532 174.600 -0.153 0.000 1.345 37 S CA -0.471 57.597 58.200 -0.221 0.000 1.031 37 S CB 1.755 64.913 63.200 -0.071 0.000 0.892 37 S HN 0.859 nan 8.310 nan 0.000 0.529 38 L N 1.275 122.435 121.223 -0.104 0.000 2.678 38 L HA 0.512 4.852 4.340 0.000 0.000 0.211 38 L C 0.416 177.263 176.870 -0.038 0.000 1.043 38 L CA 0.823 55.625 54.840 -0.064 0.000 0.881 38 L CB 0.365 42.396 42.059 -0.045 0.000 1.361 38 L HN 0.849 nan 8.230 nan 0.000 0.484 39 S N -1.674 114.003 115.700 -0.037 0.000 2.556 39 S HA 0.426 4.896 4.470 0.000 0.000 0.271 39 S C -0.103 174.480 174.600 -0.028 0.000 1.135 39 S CA -0.413 57.769 58.200 -0.030 0.000 0.858 39 S CB 1.398 64.578 63.200 -0.034 0.000 1.114 39 S HN 0.169 nan 8.310 nan 0.000 0.468 40 L N 2.362 123.573 121.223 -0.019 0.000 2.200 40 L HA 0.602 4.942 4.340 0.000 0.000 0.200 40 L C 0.260 177.118 176.870 -0.019 0.000 1.072 40 L CA 1.434 56.266 54.840 -0.014 0.000 0.787 40 L CB -0.096 41.959 42.059 -0.006 0.000 0.957 40 L HN 0.747 nan 8.230 nan 0.000 0.459 41 E N 1.127 121.316 120.200 -0.018 0.000 2.279 41 E HA 0.367 4.717 4.350 0.000 0.000 0.252 41 E C -2.503 174.085 176.600 -0.019 0.000 0.894 41 E CA -2.465 53.924 56.400 -0.018 0.000 0.785 41 E CB 0.779 30.474 29.700 -0.008 0.000 1.237 41 E HN 0.152 nan 8.360 nan 0.000 0.418 42 P HA 0.307 nan 4.420 nan 0.000 0.274 42 P C -2.556 174.698 177.300 -0.078 0.000 1.256 42 P CA -1.650 61.411 63.100 -0.064 0.000 0.795 42 P CB 0.272 31.909 31.700 -0.105 0.000 1.038 43 P HA 0.240 nan 4.420 nan 0.000 0.277 43 P C -0.733 176.518 177.300 -0.082 0.000 1.354 43 P CA 0.358 63.423 63.100 -0.057 0.000 0.891 43 P CB 0.251 31.928 31.700 -0.038 0.000 1.058 44 L N 4.116 125.294 121.223 -0.075 0.000 2.354 44 L HA 0.726 5.066 4.340 0.000 0.000 0.264 44 L C 0.439 177.289 176.870 -0.033 0.000 1.008 44 L CA -1.323 53.473 54.840 -0.072 0.000 0.819 44 L CB 2.349 44.347 42.059 -0.102 0.000 1.339 44 L HN 0.139 nan 8.230 nan 0.000 0.420 45 V N -1.205 118.713 119.914 0.006 0.000 2.962 45 V HA 1.015 5.135 4.120 0.000 0.000 0.313 45 V C -0.556 175.541 176.094 0.006 0.000 1.099 45 V CA -0.626 61.645 62.300 -0.048 0.000 0.971 45 V CB 1.725 33.583 31.823 0.057 0.000 1.028 45 V HN 0.886 nan 8.190 nan 0.000 0.430 46 A N 3.492 126.244 122.820 -0.114 0.000 2.401 46 A HA 1.042 5.362 4.320 0.000 0.000 0.310 46 A C -0.865 176.706 177.584 -0.022 0.000 1.075 46 A CA -0.713 51.317 52.037 -0.011 0.000 0.746 46 A CB 1.649 20.642 19.000 -0.012 0.000 1.277 46 A HN 1.993 nan 8.150 nan 0.000 0.425 47 L N -1.601 119.661 121.223 0.065 0.000 2.479 47 L HA 0.979 5.320 4.340 0.000 0.000 0.255 47 L C -0.319 176.594 176.870 0.070 0.000 1.026 47 L CA -0.898 54.000 54.840 0.096 0.000 0.842 47 L CB 1.933 44.089 42.059 0.162 0.000 1.444 47 L HN 0.939 nan 8.230 nan 0.000 0.409 48 A N 1.262 124.135 122.820 0.088 0.000 2.287 48 A HA 0.840 5.160 4.320 0.000 0.000 0.317 48 A C -0.818 176.894 177.584 0.213 0.000 1.220 48 A CA -0.626 51.487 52.037 0.125 0.000 0.835 48 A CB 1.235 20.262 19.000 0.045 0.000 1.180 48 A HN 0.567 nan 8.150 nan 0.000 0.500 49 V N 2.345 122.364 119.914 0.175 0.000 2.448 49 V HA 0.396 4.516 4.120 0.000 0.000 0.295 49 V C 0.859 176.899 176.094 -0.090 0.000 1.025 49 V CA -0.588 61.754 62.300 0.069 0.000 0.859 49 V CB 1.696 33.490 31.823 -0.048 0.000 0.988 49 V HN 1.003 nan 8.190 nan 0.000 0.431 50 S N 3.153 118.640 115.700 -0.355 0.000 2.558 50 S HA -0.002 4.468 4.470 0.000 0.000 0.293 50 S C 1.263 175.659 174.600 -0.339 0.000 1.292 50 S CA -0.153 57.592 58.200 -0.758 0.000 1.063 50 S CB 0.462 63.364 63.200 -0.497 0.000 0.831 50 S HN 0.769 nan 8.310 nan 0.000 0.499 51 E N 3.366 123.394 120.200 -0.286 0.000 2.401 51 E HA -0.069 4.281 4.350 0.000 0.000 0.199 51 E C 1.194 177.731 176.600 -0.106 0.000 1.023 51 E CA 0.729 57.048 56.400 -0.135 0.000 0.859 51 E CB 0.037 29.688 29.700 -0.082 0.000 0.780 51 E HN 0.473 nan 8.360 nan 0.000 0.523 52 R N -0.254 120.171 120.500 -0.124 0.000 2.432 52 R HA 0.240 4.580 4.340 0.000 0.000 0.260 52 R C -0.093 176.163 176.300 -0.074 0.000 0.935 52 R CA 0.044 56.095 56.100 -0.081 0.000 1.080 52 R CB 0.554 30.815 30.300 -0.066 0.000 1.155 52 R HN -0.045 nan 8.270 nan 0.000 0.531 53 A N 1.039 123.803 122.820 -0.092 0.000 2.477 53 A HA 0.146 4.467 4.320 0.000 0.000 0.246 53 A C 0.620 178.177 177.584 -0.045 0.000 1.078 53 A CA -0.170 51.828 52.037 -0.066 0.000 0.770 53 A CB 0.449 19.404 19.000 -0.075 0.000 1.011 53 A HN 0.032 nan 8.150 nan 0.000 0.494 54 K N 1.817 122.200 120.400 -0.027 0.000 2.283 54 K HA -0.127 4.193 4.320 0.000 0.000 0.202 54 K C 1.593 178.185 176.600 -0.014 0.000 1.048 54 K CA 0.921 57.198 56.287 -0.017 0.000 0.948 54 K CB -0.554 31.943 32.500 -0.005 0.000 0.742 54 K HN 0.702 nan 8.250 nan 0.000 0.458 55 L N 0.921 122.133 121.223 -0.018 0.000 2.093 55 L HA -0.093 4.248 4.340 0.000 0.000 0.208 55 L C 2.032 178.878 176.870 -0.039 0.000 1.085 55 L CA 1.108 55.934 54.840 -0.022 0.000 0.755 55 L CB -0.575 41.465 42.059 -0.031 0.000 0.904 55 L HN -0.011 nan 8.230 nan 0.000 0.435 56 L N 0.509 121.701 121.223 -0.053 0.000 1.997 56 L HA -0.147 4.193 4.340 0.000 0.000 0.216 56 L C -0.422 176.422 176.870 -0.043 0.000 1.074 56 L CA 2.382 57.185 54.840 -0.061 0.000 0.763 56 L CB -1.876 40.143 42.059 -0.066 0.000 0.890 56 L HN 0.205 nan 8.230 nan 0.000 0.434 57 P HA -0.107 nan 4.420 nan 0.000 0.218 57 P C 2.025 179.320 177.300 -0.009 0.000 1.149 57 P CA 1.210 64.299 63.100 -0.019 0.000 0.817 57 P CB 0.027 31.718 31.700 -0.015 0.000 0.785 58 V N -0.308 119.602 119.914 -0.006 0.000 2.307 58 V HA -0.205 3.915 4.120 0.000 0.000 0.245 58 V C 2.377 178.481 176.094 0.017 0.000 1.045 58 V CA 1.496 63.800 62.300 0.007 0.000 1.024 58 V CB -1.208 30.622 31.823 0.012 0.000 0.651 58 V HN 0.079 nan 8.190 nan 0.000 0.449 59 L N -0.162 121.063 121.223 0.004 0.000 2.046 59 L HA -0.188 4.152 4.340 0.000 0.000 0.208 59 L C 2.586 179.476 176.870 0.033 0.000 1.077 59 L CA 1.803 56.656 54.840 0.021 0.000 0.747 59 L CB -0.266 41.752 42.059 -0.068 0.000 0.896 59 L HN 0.366 nan 8.230 nan 0.000 0.432 60 E N -0.376 119.824 120.200 0.000 0.000 2.051 60 E HA -0.180 4.171 4.350 0.000 0.000 0.192 60 E C 2.040 178.648 176.600 0.013 0.000 0.991 60 E CA 1.068 57.468 56.400 0.001 0.000 0.799 60 E CB -0.408 29.282 29.700 -0.017 0.000 0.748 60 E HN 0.692 nan 8.360 nan 0.000 0.449 61 G N 0.871 109.679 108.800 0.012 0.000 2.422 61 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 61 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 61 G C 1.627 176.541 174.900 0.023 0.000 1.140 61 G CA 0.738 45.846 45.100 0.013 0.000 0.775 61 G HN 0.329 nan 8.290 nan 0.000 0.545 62 A N -0.084 122.758 122.820 0.036 0.000 1.970 62 A HA 0.401 4.722 4.320 0.000 0.000 0.216 62 A C 2.278 179.894 177.584 0.054 0.000 1.170 62 A CA 1.613 53.678 52.037 0.045 0.000 0.645 62 A CB -0.637 18.398 19.000 0.059 0.000 0.816 62 A HN 1.599 nan 8.150 nan 0.000 0.447 63 G N -2.366 106.477 108.800 0.072 0.000 2.153 63 G HA2 0.191 4.151 3.960 0.000 0.000 0.252 63 G HA3 0.191 4.151 3.960 0.000 0.000 0.252 63 G C 0.238 175.197 174.900 0.099 0.000 0.994 63 G CA 0.832 45.979 45.100 0.078 0.000 0.698 63 G HN 1.951 nan 8.290 nan 0.000 0.521 64 A N -1.228 121.677 122.820 0.141 0.000 2.608 64 A HA 1.058 5.378 4.320 0.000 0.000 0.292 64 A C -0.679 177.035 177.584 0.217 0.000 1.066 64 A CA -0.017 52.071 52.037 0.085 0.000 0.676 64 A CB 1.283 20.285 19.000 0.002 0.000 1.277 64 A HN 1.859 nan 8.150 nan 0.000 0.413 65 F N -1.458 118.497 119.950 0.008 0.000 2.817 65 F HA 0.845 5.372 4.527 0.000 0.000 0.317 65 F C -0.351 175.446 175.800 -0.005 0.000 1.168 65 F CA -0.180 57.819 58.000 -0.001 0.000 0.911 65 F CB 1.152 40.155 39.000 0.005 0.000 1.337 65 F HN 0.945 nan 8.300 nan 0.000 0.464 66 T N -0.689 113.981 114.554 0.195 0.000 2.924 66 T HA 0.830 5.180 4.350 0.000 0.000 0.291 66 T C -1.583 173.210 174.700 0.157 0.000 1.045 66 T CA -0.851 61.285 62.100 0.061 0.000 1.015 66 T CB 1.726 70.591 68.868 -0.004 0.000 1.103 66 T HN 0.884 nan 8.240 nan 0.000 0.496 67 V N 2.001 121.950 119.914 0.059 0.000 2.482 67 V HA 0.552 4.673 4.120 0.000 0.000 0.295 67 V C -0.326 175.701 176.094 -0.111 0.000 1.026 67 V CA -0.806 61.491 62.300 -0.004 0.000 0.856 67 V CB 1.787 33.620 31.823 0.017 0.000 1.001 67 V HN 1.090 nan 8.190 nan 0.000 0.424 68 S N 5.840 121.456 115.700 -0.140 0.000 2.437 68 S HA 0.650 5.120 4.470 0.000 0.000 0.305 68 S C -0.330 174.168 174.600 -0.170 0.000 1.109 68 S CA -0.549 57.568 58.200 -0.137 0.000 1.099 68 S CB 1.070 64.200 63.200 -0.117 0.000 1.004 68 S HN 0.548 nan 8.310 nan 0.000 0.475 69 L N 4.253 125.376 121.223 -0.167 0.000 2.261 69 L HA 0.383 4.723 4.340 0.000 0.000 0.289 69 L C -0.234 176.576 176.870 -0.100 0.000 1.059 69 L CA -0.492 54.249 54.840 -0.165 0.000 0.816 69 L CB 0.161 42.124 42.059 -0.161 0.000 1.191 69 L HN 0.417 nan 8.230 nan 0.000 0.431 70 L N 4.388 125.566 121.223 -0.074 0.000 2.426 70 L HA 0.319 4.659 4.340 0.000 0.000 0.271 70 L C 0.741 177.580 176.870 -0.053 0.000 1.169 70 L CA -0.274 54.538 54.840 -0.047 0.000 0.836 70 L CB 0.466 42.516 42.059 -0.015 0.000 1.112 70 L HN 0.712 nan 8.230 nan 0.000 0.465 71 R N 1.427 121.893 120.500 -0.057 0.000 2.607 71 R HA 0.367 4.707 4.340 0.000 0.000 0.261 71 R C -0.248 176.013 176.300 -0.065 0.000 1.051 71 R CA -0.891 55.165 56.100 -0.074 0.000 1.110 71 R CB 0.900 31.155 30.300 -0.075 0.000 1.158 71 R HN 0.562 nan 8.270 nan 0.000 0.543 72 E N -0.312 119.841 120.200 -0.079 0.000 2.452 72 E HA 0.075 4.425 4.350 0.000 0.000 0.261 72 E C 0.297 176.866 176.600 -0.051 0.000 0.987 72 E CA 1.393 57.757 56.400 -0.060 0.000 0.926 72 E CB 0.183 29.843 29.700 -0.067 0.000 0.934 72 E HN 0.844 nan 8.360 nan 0.000 0.452 73 G N 3.687 112.455 108.800 -0.053 0.000 2.194 73 G HA2 -0.294 3.666 3.960 0.000 0.000 0.236 73 G HA3 -0.294 3.666 3.960 0.000 0.000 0.236 73 G C 0.515 175.372 174.900 -0.072 0.000 0.987 73 G CA 0.340 45.407 45.100 -0.055 0.000 0.635 73 G HN 0.608 nan 8.290 nan 0.000 0.520 74 Q N 0.013 119.765 119.800 -0.080 0.000 2.217 74 Q HA 0.284 4.624 4.340 0.000 0.000 0.226 74 Q C 1.619 177.539 176.000 -0.134 0.000 0.875 74 Q CA 0.265 56.021 55.803 -0.078 0.000 0.974 74 Q CB 0.363 29.075 28.738 -0.043 0.000 1.079 74 Q HN 0.734 nan 8.270 nan 0.000 0.463 75 E N 1.199 121.256 120.200 -0.239 0.000 2.118 75 E HA -0.245 4.105 4.350 0.000 0.000 0.195 75 E C 1.721 178.152 176.600 -0.283 0.000 0.992 75 E CA 1.244 57.353 56.400 -0.485 0.000 0.804 75 E CB 0.106 29.451 29.700 -0.592 0.000 0.741 75 E HN 0.459 nan 8.360 nan 0.000 0.458 76 A N 0.379 123.109 122.820 -0.149 0.000 1.933 76 A HA -0.140 4.180 4.320 0.000 0.000 0.218 76 A C 2.366 179.936 177.584 -0.024 0.000 1.175 76 A CA 1.441 53.434 52.037 -0.073 0.000 0.628 76 A CB -0.532 18.430 19.000 -0.063 0.000 0.814 76 A HN 0.232 nan 8.150 nan 0.000 0.444 77 V N -0.557 119.354 119.914 -0.005 0.000 2.358 77 V HA -0.201 3.919 4.120 0.000 0.000 0.246 77 V C 2.803 179.022 176.094 0.208 0.000 1.047 77 V CA 2.244 64.608 62.300 0.107 0.000 1.035 77 V CB -0.806 31.096 31.823 0.131 0.000 0.658 77 V HN 0.675 nan 8.190 nan 0.000 0.452 78 S N -0.583 115.183 115.700 0.111 0.000 2.359 78 S HA -0.231 4.239 4.470 0.000 0.000 0.224 78 S C 2.050 176.750 174.600 0.166 0.000 1.035 78 S CA 1.684 59.978 58.200 0.157 0.000 1.018 78 S CB -0.283 63.003 63.200 0.143 0.000 0.876 78 S HN 0.618 nan 8.310 nan 0.000 0.448 79 E N 0.611 120.878 120.200 0.111 0.000 2.051 79 E HA -0.176 4.175 4.350 0.000 0.000 0.192 79 E C 1.988 178.613 176.600 0.042 0.000 0.991 79 E CA 1.177 57.638 56.400 0.101 0.000 0.799 79 E CB -0.835 28.910 29.700 0.074 0.000 0.748 79 E HN 0.724 nan 8.360 nan 0.000 0.449 80 H N -0.274 118.740 119.070 -0.094 0.000 2.290 80 H HA -0.135 4.421 4.556 0.000 0.000 0.298 80 H C 1.532 176.686 175.328 -0.290 0.000 1.087 80 H CA 1.438 57.334 56.048 -0.254 0.000 1.291 80 H CB -0.195 29.300 29.762 -0.444 0.000 1.369 80 H HN 0.093 nan 8.280 nan 0.000 0.492 81 F N 0.170 120.166 119.950 0.077 0.000 2.802 81 F HA 0.154 4.681 4.527 0.001 0.000 0.300 81 F C 2.246 178.030 175.800 -0.026 0.000 1.168 81 F CA 0.641 58.650 58.000 0.015 0.000 1.433 81 F CB -0.036 39.011 39.000 0.078 0.000 1.115 81 F HN 0.212 nan 8.300 nan 0.000 0.582 82 A N -0.691 122.177 122.820 0.081 0.000 2.348 82 A HA 0.545 4.866 4.320 0.000 0.000 0.224 82 A C 1.867 179.444 177.584 -0.013 0.000 1.227 82 A CA 0.641 52.703 52.037 0.043 0.000 0.885 82 A CB -0.482 18.545 19.000 0.045 0.000 0.933 82 A HN 0.484 nan 8.150 nan 0.000 0.506 83 G N -0.790 107.966 108.800 -0.074 0.000 2.168 83 G HA2 -0.164 3.796 3.960 0.000 0.000 0.197 83 G HA3 -0.164 3.796 3.960 0.000 0.000 0.197 83 G C 0.148 174.987 174.900 -0.103 0.000 0.997 83 G CA -0.128 44.916 45.100 -0.093 0.000 0.658 83 G HN 0.413 nan 8.290 nan 0.000 0.513 84 R N 1.070 121.506 120.500 -0.107 0.000 2.477 84 R HA 0.362 4.702 4.340 0.000 0.000 0.285 84 R C -2.768 173.471 176.300 -0.103 0.000 1.415 84 R CA -1.790 54.266 56.100 -0.073 0.000 1.446 84 R CB 1.362 31.654 30.300 -0.014 0.000 1.110 84 R HN 0.110 nan 8.270 nan 0.000 0.590 85 P HA -0.132 nan 4.420 nan 0.000 0.263 85 P C -0.702 176.643 177.300 0.075 0.000 1.168 85 P CA 0.670 63.710 63.100 -0.101 0.000 0.759 85 P CB 0.600 32.245 31.700 -0.091 0.000 0.782 86 K N 2.606 123.163 120.400 0.262 0.000 2.378 86 K HA 0.278 4.598 4.320 0.000 0.000 0.252 86 K C -0.148 176.451 176.600 -0.002 0.000 0.931 86 K CA -0.832 55.499 56.287 0.074 0.000 0.794 86 K CB 1.586 34.097 32.500 0.018 0.000 1.181 86 K HN 0.357 nan 8.250 nan 0.000 0.425 87 E N 0.367 120.552 120.200 -0.024 0.000 2.465 87 E HA 0.044 4.394 4.350 0.000 0.000 0.260 87 E C 1.026 177.574 176.600 -0.088 0.000 0.980 87 E CA 0.963 57.336 56.400 -0.044 0.000 0.927 87 E CB 0.270 29.952 29.700 -0.029 0.000 0.934 87 E HN 0.847 nan 8.360 nan 0.000 0.459 88 G N 3.129 111.871 108.800 -0.098 0.000 2.189 88 G HA2 -0.258 3.703 3.960 0.000 0.000 0.267 88 G HA3 -0.258 3.703 3.960 0.000 0.000 0.267 88 G C 0.380 175.175 174.900 -0.176 0.000 0.975 88 G CA -0.041 44.994 45.100 -0.109 0.000 0.644 88 G HN 0.444 nan 8.290 nan 0.000 0.537 89 I N 1.446 121.813 120.570 -0.338 0.000 2.416 89 I HA 0.657 4.827 4.170 0.000 0.000 0.288 89 I C 0.691 176.514 176.117 -0.490 0.000 1.051 89 I CA 0.176 61.183 61.300 -0.488 0.000 1.375 89 I CB 0.584 38.071 38.000 -0.855 0.000 1.407 89 I HN 0.673 nan 8.210 nan 0.000 0.516 90 A N 6.805 129.533 122.820 -0.154 0.000 2.608 90 A HA 0.685 5.005 4.320 0.000 0.000 0.292 90 A C -1.007 176.686 177.584 0.182 0.000 1.066 90 A CA -0.688 51.376 52.037 0.046 0.000 0.676 90 A CB 1.053 20.058 19.000 0.008 0.000 1.277 90 A HN 0.522 nan 8.150 nan 0.000 0.413 91 L N 0.740 122.103 121.223 0.234 0.000 2.436 91 L HA 0.488 4.829 4.340 0.000 0.000 0.265 91 L C 0.158 177.063 176.870 0.058 0.000 1.168 91 L CA 0.002 54.913 54.840 0.118 0.000 0.815 91 L CB 0.836 42.936 42.059 0.068 0.000 1.109 91 L HN 0.744 nan 8.230 nan 0.000 0.462 92 E N 2.030 122.245 120.200 0.026 0.000 2.246 92 E HA 0.203 4.553 4.350 0.000 0.000 0.266 92 E C -0.877 175.724 176.600 0.002 0.000 0.880 92 E CA -0.598 55.810 56.400 0.013 0.000 0.762 92 E CB 1.621 31.326 29.700 0.008 0.000 1.180 92 E HN 0.432 nan 8.360 nan 0.000 0.416 93 E N 1.145 121.346 120.200 0.002 0.000 2.586 93 E HA -0.256 4.094 4.350 0.000 0.000 0.259 93 E C 0.655 177.251 176.600 -0.008 0.000 1.107 93 E CA 1.208 57.606 56.400 -0.003 0.000 0.754 93 E CB -1.694 28.001 29.700 -0.008 0.000 1.335 93 E HN 1.130 nan 8.360 nan 0.000 0.411 94 G N -0.190 108.608 108.800 -0.004 0.000 2.155 94 G HA2 -0.393 3.567 3.960 0.000 0.000 0.257 94 G HA3 -0.393 3.567 3.960 0.000 0.000 0.257 94 G C 0.281 175.161 174.900 -0.034 0.000 0.983 94 G CA 1.587 46.681 45.100 -0.010 0.000 0.676 94 G HN 0.644 nan 8.290 nan 0.000 0.528 95 R N -2.222 118.253 120.500 -0.042 0.000 2.870 95 R HA 0.774 5.114 4.340 0.000 0.000 0.262 95 R C -0.781 175.479 176.300 -0.067 0.000 1.112 95 R CA -0.715 55.342 56.100 -0.071 0.000 0.976 95 R CB 0.500 30.766 30.300 -0.057 0.000 1.261 95 R HN 0.410 nan 8.270 nan 0.000 0.453 96 V N 1.606 121.473 119.914 -0.079 0.000 2.385 96 V HA 0.327 4.447 4.120 0.000 0.000 0.269 96 V C 0.200 176.279 176.094 -0.025 0.000 1.043 96 V CA -0.597 61.679 62.300 -0.041 0.000 0.906 96 V CB 0.885 32.679 31.823 -0.048 0.000 0.995 96 V HN 0.639 nan 8.190 nan 0.000 0.467 97 K N 3.578 123.972 120.400 -0.009 0.000 2.355 97 K HA 0.404 4.724 4.320 0.000 0.000 0.270 97 K C 1.181 177.773 176.600 -0.014 0.000 1.003 97 K CA 0.875 57.155 56.287 -0.012 0.000 0.957 97 K CB 0.513 33.009 32.500 -0.006 0.000 0.939 97 K HN 0.995 nan 8.250 nan 0.000 0.482 98 G N 1.389 110.178 108.800 -0.018 0.000 2.159 98 G HA2 -0.288 3.672 3.960 0.000 0.000 0.256 98 G HA3 -0.288 3.672 3.960 0.000 0.000 0.256 98 G C 0.121 175.005 174.900 -0.028 0.000 0.977 98 G CA 0.222 45.309 45.100 -0.020 0.000 0.652 98 G HN 0.904 nan 8.290 nan 0.000 0.531 99 A N -0.508 122.292 122.820 -0.034 0.000 2.313 99 A HA 0.768 5.088 4.320 0.000 0.000 0.261 99 A C 1.622 179.177 177.584 -0.049 0.000 1.090 99 A CA 0.297 52.307 52.037 -0.045 0.000 0.807 99 A CB 0.351 19.318 19.000 -0.056 0.000 1.055 99 A HN 0.680 nan 8.150 nan 0.000 0.492 100 L N -0.016 121.171 121.223 -0.060 0.000 2.131 100 L HA 0.065 4.405 4.340 0.000 0.000 0.210 100 L C 1.143 177.983 176.870 -0.050 0.000 1.092 100 L CA 1.592 56.396 54.840 -0.061 0.000 0.759 100 L CB -0.317 41.694 42.059 -0.080 0.000 0.903 100 L HN 0.871 nan 8.230 nan 0.000 0.435 101 A N -1.593 121.192 122.820 -0.058 0.000 2.597 101 A HA 0.627 4.947 4.320 0.000 0.000 0.292 101 A C -1.522 176.023 177.584 -0.064 0.000 1.057 101 A CA -0.478 51.529 52.037 -0.049 0.000 0.674 101 A CB 1.446 20.423 19.000 -0.039 0.000 1.278 101 A HN -0.236 nan 8.150 nan 0.000 0.416 102 V N 1.344 121.227 119.914 -0.051 0.000 2.638 102 V HA 0.542 4.662 4.120 0.000 0.000 0.306 102 V C -0.773 175.294 176.094 -0.045 0.000 1.052 102 V CA -0.352 61.913 62.300 -0.057 0.000 0.885 102 V CB 1.681 33.474 31.823 -0.050 0.000 0.999 102 V HN 0.735 nan 8.190 nan 0.000 0.424 103 L N 5.069 126.265 121.223 -0.045 0.000 2.298 103 L HA 0.614 4.954 4.340 0.000 0.000 0.284 103 L C 0.048 176.872 176.870 -0.078 0.000 1.013 103 L CA -0.562 54.257 54.840 -0.036 0.000 0.824 103 L CB 1.581 43.650 42.059 0.016 0.000 1.221 103 L HN 0.520 nan 8.230 nan 0.000 0.418 104 R N 2.505 122.947 120.500 -0.096 0.000 2.207 104 R HA 0.503 4.843 4.340 0.000 0.000 0.334 104 R C -1.065 175.107 176.300 -0.213 0.000 1.013 104 R CA -0.457 55.559 56.100 -0.140 0.000 0.858 104 R CB 1.202 31.447 30.300 -0.092 0.000 1.094 104 R HN 0.584 nan 8.270 nan 0.000 0.457 105 C N 2.052 121.107 119.300 -0.409 0.000 2.529 105 C HA 0.517 4.977 4.460 0.000 0.000 0.329 105 C C 0.363 175.073 174.990 -0.467 0.000 1.194 105 C CA -0.953 57.753 59.018 -0.521 0.000 1.779 105 C CB 1.592 28.770 27.740 -0.937 0.000 2.322 105 C HN 0.798 nan 8.230 nan 0.000 0.500 106 R N 1.284 121.630 120.500 -0.255 0.000 2.428 106 R HA 0.568 4.908 4.340 0.000 0.000 0.294 106 R C -0.778 175.506 176.300 -0.028 0.000 1.000 106 R CA -0.621 55.416 56.100 -0.106 0.000 0.960 106 R CB 0.662 30.947 30.300 -0.025 0.000 1.076 106 R HN 0.707 nan 8.270 nan 0.000 0.475 107 L N 4.311 125.591 121.223 0.095 0.000 2.456 107 L HA 0.096 4.436 4.340 0.000 0.000 0.277 107 L C 0.472 177.446 176.870 0.173 0.000 1.124 107 L CA 0.669 55.653 54.840 0.241 0.000 0.880 107 L CB 0.407 42.599 42.059 0.220 0.000 1.192 107 L HN 0.788 nan 8.230 nan 0.000 0.463 108 H N 4.502 123.625 119.070 0.089 0.000 2.370 108 H HA 0.588 5.144 4.556 0.000 0.000 0.304 108 H C 0.079 175.410 175.328 0.005 0.000 1.055 108 H CA 0.833 56.908 56.048 0.045 0.000 1.373 108 H CB 0.535 30.333 29.762 0.060 0.000 1.423 108 H HN 0.709 nan 8.280 nan 0.000 0.533 109 A N -0.377 122.436 122.820 -0.012 0.000 2.601 109 A HA 0.541 4.861 4.320 0.000 0.000 0.291 109 A C -1.899 175.489 177.584 -0.326 0.000 1.075 109 A CA -0.737 51.148 52.037 -0.253 0.000 0.671 109 A CB 0.751 19.569 19.000 -0.303 0.000 1.277 109 A HN 0.181 nan 8.150 nan 0.000 0.417 110 L N 0.330 121.209 121.223 -0.574 0.000 2.388 110 L HA 0.762 5.102 4.340 0.000 0.000 0.264 110 L C -1.567 174.864 176.870 -0.733 0.000 0.998 110 L CA -0.626 53.945 54.840 -0.447 0.000 0.817 110 L CB 2.233 44.164 42.059 -0.212 0.000 1.338 110 L HN 0.787 nan 8.230 nan 0.000 0.414 111 Y N 0.609 120.918 120.300 0.016 0.000 2.562 111 Y HA 0.474 5.025 4.550 0.000 0.000 0.345 111 Y C -2.439 173.469 175.900 0.014 0.000 1.045 111 Y CA -2.575 55.532 58.100 0.012 0.000 1.028 111 Y CB 1.510 39.978 38.460 0.015 0.000 1.297 111 Y HN 0.332 nan 8.280 nan 0.000 0.463 112 P HA 0.237 nan 4.420 nan 0.000 0.269 112 P C 0.174 177.538 177.300 0.106 0.000 1.209 112 P CA 0.238 63.399 63.100 0.102 0.000 0.776 112 P CB 0.618 32.365 31.700 0.078 0.000 0.876 113 G N 0.919 109.773 108.800 0.091 0.000 5.077 113 G HA2 0.471 4.431 3.960 0.000 0.000 0.230 113 G HA3 0.471 4.431 3.960 0.000 0.000 0.230 113 G C 0.532 175.489 174.900 0.096 0.000 0.924 113 G CA 0.326 45.483 45.100 0.093 0.000 0.770 113 G HN 0.851 nan 8.290 nan 0.000 0.512 114 G N 1.804 110.647 108.800 0.071 0.000 2.557 114 G HA2 -0.324 3.636 3.960 0.000 0.000 0.292 114 G HA3 -0.324 3.636 3.960 0.000 0.000 0.292 114 G C 0.921 175.872 174.900 0.085 0.000 1.162 114 G CA 1.039 46.179 45.100 0.067 0.000 0.964 114 G HN 0.946 nan 8.290 nan 0.000 0.541 115 D N 0.912 121.392 120.400 0.133 0.000 2.328 115 D HA 0.377 5.017 4.640 0.000 0.000 0.226 115 D C 0.807 177.171 176.300 0.107 0.000 1.066 115 D CA 0.824 54.895 54.000 0.119 0.000 0.861 115 D CB -0.015 40.865 40.800 0.133 0.000 0.912 115 D HN 0.677 nan 8.370 nan 0.000 0.521 116 H N -1.123 117.960 119.070 0.022 0.000 2.855 116 H HA 0.658 5.214 4.556 0.000 0.000 0.363 116 H C -0.962 174.376 175.328 0.017 0.000 1.185 116 H CA -1.022 55.037 56.048 0.017 0.000 1.174 116 H CB 1.381 31.158 29.762 0.024 0.000 1.857 116 H HN -0.171 nan 8.280 nan 0.000 0.565 117 R N 0.912 121.480 120.500 0.113 0.000 2.514 117 R HA 0.470 4.811 4.340 0.000 0.000 0.301 117 R C -1.212 175.140 176.300 0.086 0.000 0.962 117 R CA -0.466 55.675 56.100 0.068 0.000 0.882 117 R CB 0.515 30.817 30.300 0.003 0.000 1.143 117 R HN 0.596 nan 8.270 nan 0.000 0.452 118 I N 4.634 125.267 120.570 0.105 0.000 2.396 118 I HA 0.210 4.380 4.170 0.000 0.000 0.289 118 I C -0.465 175.701 176.117 0.082 0.000 1.056 118 I CA -0.635 60.740 61.300 0.125 0.000 1.365 118 I CB 1.315 39.444 38.000 0.214 0.000 1.407 118 I HN 0.244 nan 8.210 nan 0.000 0.509 119 V N 7.738 127.681 119.914 0.048 0.000 2.384 119 V HA 0.341 4.461 4.120 0.000 0.000 0.287 119 V C -0.018 176.137 176.094 0.103 0.000 1.020 119 V CA -0.649 61.652 62.300 0.001 0.000 0.850 119 V CB 1.854 33.584 31.823 -0.154 0.000 0.987 119 V HN 0.377 nan 8.190 nan 0.000 0.436 120 V N 3.994 124.006 119.914 0.164 0.000 2.417 120 V HA 0.783 4.904 4.120 0.000 0.000 0.291 120 V C 0.648 176.954 176.094 0.353 0.000 1.024 120 V CA -0.286 62.163 62.300 0.249 0.000 0.861 120 V CB 1.691 33.684 31.823 0.283 0.000 0.985 120 V HN 0.946 nan 8.190 nan 0.000 0.436 121 G N 3.564 112.585 108.800 0.369 0.000 2.416 121 G HA2 0.620 4.580 3.960 0.000 0.000 0.329 121 G HA3 0.620 4.580 3.960 0.000 0.000 0.329 121 G C -1.371 173.549 174.900 0.032 0.000 1.173 121 G CA -0.652 44.597 45.100 0.250 0.000 0.929 121 G HN 0.610 nan 8.290 nan 0.000 0.475 122 L N 3.291 124.488 121.223 -0.043 0.000 2.257 122 L HA 0.501 4.841 4.340 0.000 0.000 0.290 122 L C 0.021 176.825 176.870 -0.110 0.000 1.044 122 L CA -0.547 54.225 54.840 -0.114 0.000 0.810 122 L CB 1.423 43.427 42.059 -0.092 0.000 1.193 122 L HN 0.249 nan 8.230 nan 0.000 0.425 123 V N 6.407 126.268 119.914 -0.089 0.000 2.446 123 V HA 0.093 4.214 4.120 0.000 0.000 0.276 123 V C 0.963 177.016 176.094 -0.068 0.000 1.030 123 V CA 0.249 62.502 62.300 -0.078 0.000 1.033 123 V CB 0.291 32.092 31.823 -0.035 0.000 0.993 123 V HN 0.904 nan 8.190 nan 0.000 0.477 124 E N 2.911 123.065 120.200 -0.077 0.000 2.372 124 E HA 0.186 4.537 4.350 0.000 0.000 0.201 124 E C 0.110 176.683 176.600 -0.045 0.000 0.938 124 E CA 0.213 56.579 56.400 -0.056 0.000 0.944 124 E CB 0.827 30.491 29.700 -0.059 0.000 0.937 124 E HN 0.773 nan 8.360 nan 0.000 0.495 125 E N 0.483 120.652 120.200 -0.051 0.000 2.356 125 E HA 0.443 4.793 4.350 0.000 0.000 0.275 125 E C -1.489 175.090 176.600 -0.035 0.000 0.904 125 E CA -0.586 55.791 56.400 -0.039 0.000 0.757 125 E CB 3.308 32.984 29.700 -0.039 0.000 1.232 125 E HN -0.194 nan 8.360 nan 0.000 0.442 126 V N 1.700 121.600 119.914 -0.024 0.000 2.638 126 V HA 0.333 4.453 4.120 0.000 0.000 0.306 126 V C -0.699 175.384 176.094 -0.017 0.000 1.052 126 V CA -0.690 61.599 62.300 -0.018 0.000 0.885 126 V CB 1.887 33.706 31.823 -0.008 0.000 0.999 126 V HN 0.657 nan 8.190 nan 0.000 0.424 127 E N 4.444 124.631 120.200 -0.021 0.000 2.191 127 E HA 0.599 4.950 4.350 0.000 0.000 0.263 127 E C -1.634 174.955 176.600 -0.019 0.000 0.881 127 E CA -0.609 55.780 56.400 -0.019 0.000 0.757 127 E CB 1.529 31.214 29.700 -0.024 0.000 1.147 127 E HN 0.624 nan 8.360 nan 0.000 0.414 128 L N 4.010 125.225 121.223 -0.013 0.000 2.296 128 L HA 0.519 4.859 4.340 0.000 0.000 0.286 128 L C 0.816 177.678 176.870 -0.012 0.000 1.023 128 L CA -0.762 54.071 54.840 -0.011 0.000 0.812 128 L CB 1.603 43.660 42.059 -0.003 0.000 1.223 128 L HN 0.636 nan 8.230 nan 0.000 0.421 129 G N 2.216 111.005 108.800 -0.018 0.000 2.563 129 G HA2 0.274 4.235 3.960 0.000 0.000 0.283 129 G HA3 0.274 4.235 3.960 0.000 0.000 0.283 129 G C -0.352 174.543 174.900 -0.009 0.000 1.309 129 G CA -0.572 44.518 45.100 -0.017 0.000 1.022 129 G HN 0.633 nan 8.290 nan 0.000 0.501 130 E N -0.299 119.897 120.200 -0.006 0.000 2.373 130 E HA 0.320 4.670 4.350 0.000 0.000 0.267 130 E C 0.863 177.465 176.600 0.004 0.000 1.032 130 E CA -0.104 56.299 56.400 0.004 0.000 0.889 130 E CB 0.747 30.451 29.700 0.007 0.000 0.984 130 E HN 0.506 nan 8.360 nan 0.000 0.425 131 G N 1.426 110.240 108.800 0.023 0.000 2.559 131 G HA2 0.391 4.351 3.960 0.000 0.000 0.235 131 G HA3 0.391 4.351 3.960 0.000 0.000 0.235 131 G C 0.165 175.083 174.900 0.030 0.000 1.266 131 G CA 0.332 45.452 45.100 0.034 0.000 0.847 131 G HN 0.634 nan 8.290 nan 0.000 0.583 132 G N 1.364 110.147 108.800 -0.029 0.000 2.313 132 G HA2 0.544 4.504 3.960 0.000 0.000 0.296 132 G HA3 0.544 4.504 3.960 0.000 0.000 0.296 132 G C -3.197 171.456 174.900 -0.412 0.000 1.356 132 G CA -0.559 44.481 45.100 -0.100 0.000 0.833 132 G HN 0.681 nan 8.290 nan 0.000 0.552 133 P HA 0.389 nan 4.420 nan 0.000 0.274 133 P C -2.659 174.422 177.300 -0.364 0.000 1.231 133 P CA -0.946 61.727 63.100 -0.712 0.000 0.790 133 P CB 1.536 32.917 31.700 -0.532 0.000 0.951 134 P HA 0.290 nan 4.420 nan 0.000 0.285 134 P C -0.944 176.303 177.300 -0.088 0.000 1.285 134 P CA -0.728 62.270 63.100 -0.170 0.000 0.854 134 P CB 0.961 32.565 31.700 -0.159 0.000 1.180 135 L N 1.431 122.635 121.223 -0.033 0.000 2.305 135 L HA 0.378 4.718 4.340 0.000 0.000 0.281 135 L C -0.743 176.182 176.870 0.092 0.000 1.085 135 L CA -0.240 54.624 54.840 0.041 0.000 0.813 135 L CB 0.651 42.741 42.059 0.052 0.000 1.157 135 L HN 0.081 nan 8.230 nan 0.000 0.436 136 V N 5.109 125.109 119.914 0.144 0.000 2.769 136 V HA 0.428 4.548 4.120 0.000 0.000 0.312 136 V C -1.301 174.941 176.094 0.248 0.000 1.061 136 V CA -0.752 61.633 62.300 0.140 0.000 0.931 136 V CB 1.781 33.629 31.823 0.041 0.000 1.010 136 V HN 0.635 nan 8.190 nan 0.000 0.433 137 Y N 3.807 124.151 120.300 0.074 0.000 2.376 137 Y HA 0.773 5.323 4.550 0.000 0.000 0.340 137 Y C -1.127 174.839 175.900 0.109 0.000 0.965 137 Y CA -1.299 56.814 58.100 0.022 0.000 1.078 137 Y CB 1.803 40.235 38.460 -0.047 0.000 1.193 137 Y HN 0.604 nan 8.280 nan 0.000 0.452 138 F N 4.956 124.613 119.950 -0.487 0.000 2.654 138 F HA 0.281 4.808 4.527 0.000 0.000 0.314 138 F C -0.951 174.627 175.800 -0.371 0.000 1.116 138 F CA -0.861 56.960 58.000 -0.299 0.000 1.017 138 F CB 1.320 40.208 39.000 -0.186 0.000 1.285 138 F HN 0.504 nan 8.300 nan 0.000 0.448 139 Q N 5.629 124.835 119.800 -0.990 0.000 2.452 139 Q HA -0.242 4.098 4.340 0.000 0.000 0.318 139 Q C 0.174 175.880 176.000 -0.490 0.000 1.386 139 Q CA 1.397 56.743 55.803 -0.761 0.000 0.872 139 Q CB -0.963 27.293 28.738 -0.803 0.000 1.151 139 Q HN 0.942 nan 8.270 nan 0.000 0.417 140 R N -2.816 117.399 120.500 -0.475 0.000 3.416 140 R HA -0.194 4.146 4.340 0.000 0.000 0.263 140 R C 0.622 176.638 176.300 -0.473 0.000 1.053 140 R CA 0.981 56.875 56.100 -0.343 0.000 0.705 140 R CB -1.937 28.276 30.300 -0.145 0.000 1.124 140 R HN 0.619 nan 8.270 nan 0.000 0.444 141 G N -0.766 107.432 108.800 -1.004 0.000 2.632 141 G HA2 0.436 4.396 3.960 0.000 0.000 0.292 141 G HA3 0.436 4.396 3.960 0.000 0.000 0.292 141 G C -1.368 173.086 174.900 -0.744 0.000 1.465 141 G CA -0.968 43.745 45.100 -0.646 0.000 0.824 141 G HN 0.087 nan 8.290 nan 0.000 0.509 142 Y N 1.223 121.475 120.300 -0.080 0.000 2.359 142 Y HA 0.576 5.126 4.550 0.000 0.000 0.330 142 Y C 1.189 177.087 175.900 -0.004 0.000 1.143 142 Y CA -0.072 58.059 58.100 0.053 0.000 1.318 142 Y CB 0.844 39.383 38.460 0.132 0.000 1.234 142 Y HN 0.214 nan 8.280 nan 0.000 0.522 143 R N 2.286 122.881 120.500 0.158 0.000 2.912 143 R HA 0.647 4.987 4.340 0.000 0.000 0.262 143 R C -0.774 175.570 176.300 0.073 0.000 1.057 143 R CA -1.324 54.828 56.100 0.087 0.000 0.981 143 R CB 1.924 32.255 30.300 0.052 0.000 1.201 143 R HN 0.699 nan 8.270 nan 0.000 0.484 144 R N 0.146 120.669 120.500 0.039 0.000 2.807 144 R HA 0.562 4.903 4.340 0.000 0.000 0.276 144 R C -0.386 175.919 176.300 0.008 0.000 0.979 144 R CA -0.879 55.234 56.100 0.021 0.000 0.928 144 R CB 1.824 32.142 30.300 0.030 0.000 1.191 144 R HN 0.293 nan 8.270 nan 0.000 0.471 145 L N 1.505 122.731 121.223 0.005 0.000 2.379 145 L HA 0.377 4.718 4.340 0.000 0.000 0.269 145 L C -0.078 176.857 176.870 0.109 0.000 1.084 145 L CA -1.038 53.824 54.840 0.036 0.000 0.802 145 L CB 1.549 43.626 42.059 0.030 0.000 1.175 145 L HN 0.270 nan 8.230 nan 0.000 0.448 146 V N 2.327 122.308 119.914 0.111 0.000 2.439 146 V HA 0.115 4.235 4.120 0.000 0.000 0.271 146 V C -0.419 175.817 176.094 0.235 0.000 1.040 146 V CA 0.080 62.452 62.300 0.121 0.000 1.002 146 V CB 0.351 32.210 31.823 0.061 0.000 1.000 146 V HN 0.585 nan 8.190 nan 0.000 0.477 147 W N 8.204 129.496 121.300 -0.013 0.000 3.274 147 W HA 0.546 5.207 4.660 0.000 0.000 0.327 147 W C -2.476 174.038 176.519 -0.008 0.000 1.172 147 W CA -1.433 55.905 57.345 -0.011 0.000 1.217 147 W CB 2.238 31.692 29.460 -0.009 0.000 1.376 147 W HN 0.483 nan 8.180 nan 0.000 0.507 148 P HA 0.557 nan 4.420 nan 0.000 0.279 148 P C -0.887 176.134 177.300 -0.466 0.000 1.276 148 P CA -0.062 62.443 63.100 -0.992 0.000 0.801 148 P CB 2.060 33.223 31.700 -0.895 0.000 1.127 149 S N 0.000 115.411 115.700 -0.481 0.000 2.498 149 S HA 0.000 4.470 4.470 0.000 0.000 0.327 149 S CA 0.000 58.064 58.200 -0.227 0.000 1.107 149 S CB 0.000 63.142 63.200 -0.097 0.000 0.593 149 S HN 0.000 nan 8.310 nan 0.000 0.517