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 2ecr_1_A 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 0.000 176.336 176.300 0.060 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 0.034 0.000 1.302 2 K N -0.519 119.924 120.400 0.072 0.000 3.016 2 K HA -0.214 4.106 4.320 0.000 0.000 0.262 2 K C 0.572 177.251 176.600 0.132 0.000 1.043 2 K CA 1.149 57.516 56.287 0.132 0.000 0.761 2 K CB -1.401 31.225 32.500 0.210 0.000 1.230 2 K HN 0.748 nan 8.250 nan 0.000 0.485 3 E N 0.294 120.540 120.200 0.076 0.000 2.058 3 E HA -0.116 4.234 4.350 0.000 0.000 0.194 3 E C 2.097 178.729 176.600 0.053 0.000 0.997 3 E CA 1.789 58.219 56.400 0.049 0.000 0.801 3 E CB -0.156 29.562 29.700 0.029 0.000 0.746 3 E HN 0.521 nan 8.360 nan 0.000 0.450 4 A N 0.174 123.039 122.820 0.075 0.000 1.898 4 A HA -0.159 4.161 4.320 0.000 0.000 0.216 4 A C 2.098 179.756 177.584 0.123 0.000 1.181 4 A CA 1.264 53.347 52.037 0.077 0.000 0.620 4 A CB -0.761 18.284 19.000 0.074 0.000 0.819 4 A HN 0.333 nan 8.150 nan 0.000 0.442 5 F N 0.973 120.919 119.950 -0.006 0.000 2.134 5 F HA -0.116 4.411 4.527 0.001 0.000 0.299 5 F C 2.036 177.832 175.800 -0.006 0.000 1.097 5 F CA 1.965 59.960 58.000 -0.007 0.000 1.264 5 F CB -0.319 38.675 39.000 -0.009 0.000 1.001 5 F HN 0.148 nan 8.300 nan 0.000 0.479 6 K N -0.301 120.032 120.400 -0.111 0.000 2.097 6 K HA -0.215 4.106 4.320 0.000 0.000 0.206 6 K C 1.994 178.492 176.600 -0.169 0.000 1.049 6 K CA 1.514 57.673 56.287 -0.214 0.000 0.933 6 K CB -0.265 32.189 32.500 -0.076 0.000 0.717 6 K HN 0.198 nan 8.250 nan 0.000 0.442 7 E N 1.228 121.373 120.200 -0.092 0.000 2.106 7 E HA -0.100 4.251 4.350 0.000 0.000 0.192 7 E C 1.735 178.283 176.600 -0.088 0.000 0.984 7 E CA 1.333 57.682 56.400 -0.084 0.000 0.806 7 E CB -0.113 29.561 29.700 -0.044 0.000 0.750 7 E HN 0.256 nan 8.360 nan 0.000 0.458 8 A N 0.546 123.326 122.820 -0.068 0.000 1.902 8 A HA -0.102 4.218 4.320 0.000 0.000 0.217 8 A C 2.283 179.829 177.584 -0.063 0.000 1.181 8 A CA 1.380 53.399 52.037 -0.031 0.000 0.623 8 A CB -0.706 18.311 19.000 0.029 0.000 0.818 8 A HN 0.344 nan 8.150 nan 0.000 0.443 9 L N -0.850 120.256 121.223 -0.195 0.000 2.141 9 L HA -0.139 4.201 4.340 0.000 0.000 0.209 9 L C 2.881 179.722 176.870 -0.049 0.000 1.094 9 L CA 0.867 55.609 54.840 -0.164 0.000 0.763 9 L CB -0.472 41.371 42.059 -0.360 0.000 0.908 9 L HN 0.427 nan 8.230 nan 0.000 0.437 10 A N -0.041 122.710 122.820 -0.116 0.000 2.172 10 A HA -0.097 4.223 4.320 0.000 0.000 0.216 10 A C 2.105 179.516 177.584 -0.288 0.000 1.154 10 A CA 0.872 52.804 52.037 -0.175 0.000 0.701 10 A CB -0.364 18.506 19.000 -0.217 0.000 0.789 10 A HN 0.367 nan 8.150 nan 0.000 0.465 11 R N -2.038 118.399 120.500 -0.106 0.000 2.359 11 R HA 0.203 4.543 4.340 0.000 0.000 0.231 11 R C -0.730 175.802 176.300 0.385 0.000 0.913 11 R CA -0.229 55.890 56.100 0.031 0.000 1.075 11 R CB 0.106 30.450 30.300 0.074 0.000 1.087 11 R HN 0.423 nan 8.270 nan 0.000 0.515 12 F N 1.715 121.765 119.950 0.167 0.000 2.332 12 F HA 0.462 4.989 4.527 0.000 0.000 0.368 12 F C -0.023 175.936 175.800 0.264 0.000 1.110 12 F CA -1.616 56.495 58.000 0.185 0.000 1.087 12 F CB 0.536 39.587 39.000 0.084 0.000 1.235 12 F HN -0.073 nan 8.300 nan 0.000 0.470 13 A N 4.340 127.011 122.820 -0.249 0.000 2.407 13 A HA 0.635 4.955 4.320 0.000 0.000 0.248 13 A C -0.189 177.132 177.584 -0.440 0.000 1.082 13 A CA 0.459 52.382 52.037 -0.190 0.000 0.785 13 A CB 0.115 18.901 19.000 -0.357 0.000 1.020 13 A HN 1.065 nan 8.150 nan 0.000 0.489 14 S N 0.394 116.028 115.700 -0.110 0.000 2.588 14 S HA 0.725 5.195 4.470 0.000 0.000 0.269 14 S C 0.075 174.710 174.600 0.058 0.000 1.157 14 S CA -0.231 57.949 58.200 -0.032 0.000 0.824 14 S CB 0.725 63.999 63.200 0.123 0.000 1.126 14 S HN 1.741 nan 8.310 nan 0.000 0.464 15 G N -0.092 108.747 108.800 0.065 0.000 2.588 15 G HA2 0.576 4.537 3.960 0.000 0.000 0.278 15 G HA3 0.576 4.537 3.960 0.000 0.000 0.278 15 G C -0.983 173.967 174.900 0.083 0.000 1.307 15 G CA -0.631 44.503 45.100 0.056 0.000 1.016 15 G HN 1.156 nan 8.290 nan 0.000 0.503 16 V N -0.055 119.892 119.914 0.056 0.000 2.638 16 V HA 0.649 4.769 4.120 0.000 0.000 0.306 16 V C 0.306 176.390 176.094 -0.017 0.000 1.052 16 V CA -0.374 61.958 62.300 0.054 0.000 0.885 16 V CB 1.543 33.444 31.823 0.129 0.000 0.999 16 V HN 1.190 nan 8.190 nan 0.000 0.424 17 T N 1.286 115.814 114.554 -0.044 0.000 2.926 17 T HA 0.834 5.185 4.350 0.000 0.000 0.289 17 T C -1.024 173.637 174.700 -0.065 0.000 1.054 17 T CA -0.811 61.222 62.100 -0.111 0.000 1.015 17 T CB 2.049 70.776 68.868 -0.236 0.000 1.167 17 T HN 0.343 nan 8.240 nan 0.000 0.526 18 V N 1.874 121.725 119.914 -0.103 0.000 2.443 18 V HA 0.495 4.615 4.120 0.000 0.000 0.293 18 V C -0.392 175.614 176.094 -0.147 0.000 1.021 18 V CA -0.763 61.453 62.300 -0.141 0.000 0.848 18 V CB 1.648 33.321 31.823 -0.251 0.000 0.998 18 V HN 0.915 nan 8.190 nan 0.000 0.424 19 V N 4.214 124.062 119.914 -0.110 0.000 2.439 19 V HA 0.891 5.011 4.120 0.000 0.000 0.282 19 V C 0.407 176.447 176.094 -0.090 0.000 1.039 19 V CA -0.177 62.090 62.300 -0.055 0.000 0.913 19 V CB 1.428 33.212 31.823 -0.064 0.000 0.983 19 V HN 1.005 nan 8.190 nan 0.000 0.460 20 A N 3.670 126.476 122.820 -0.022 0.000 2.498 20 A HA 1.038 5.358 4.320 0.000 0.000 0.298 20 A C -0.572 177.048 177.584 0.060 0.000 1.075 20 A CA -0.183 51.832 52.037 -0.037 0.000 0.714 20 A CB 2.081 21.013 19.000 -0.113 0.000 1.299 20 A HN 1.616 nan 8.150 nan 0.000 0.407 21 A N 0.785 123.630 122.820 0.042 0.000 2.606 21 A HA 0.874 5.194 4.320 0.000 0.000 0.293 21 A C -0.763 176.847 177.584 0.044 0.000 1.082 21 A CA -0.563 51.518 52.037 0.074 0.000 0.685 21 A CB 1.400 20.456 19.000 0.094 0.000 1.284 21 A HN 1.105 nan 8.150 nan 0.000 0.408 22 R N 0.827 121.354 120.500 0.045 0.000 2.575 22 R HA 0.671 5.011 4.340 0.000 0.000 0.293 22 R C -2.365 173.954 176.300 0.031 0.000 0.983 22 R CA -0.650 55.470 56.100 0.033 0.000 0.887 22 R CB 1.520 31.836 30.300 0.027 0.000 1.184 22 R HN 0.742 nan 8.270 nan 0.000 0.445 23 L N 5.365 126.604 121.223 0.026 0.000 2.415 23 L HA 0.540 4.880 4.340 0.000 0.000 0.268 23 L C 0.350 177.231 176.870 0.017 0.000 0.984 23 L CA 0.971 55.824 54.840 0.021 0.000 0.853 23 L CB 1.438 43.508 42.059 0.020 0.000 1.215 23 L HN 0.970 nan 8.230 nan 0.000 0.419 24 G N 4.085 112.894 108.800 0.015 0.000 2.561 24 G HA2 -0.314 3.646 3.960 0.000 0.000 0.289 24 G HA3 -0.314 3.646 3.960 0.000 0.000 0.289 24 G C 0.530 175.438 174.900 0.014 0.000 1.169 24 G CA 0.536 45.644 45.100 0.013 0.000 0.980 24 G HN 0.649 nan 8.290 nan 0.000 0.550 25 E N 1.448 121.656 120.200 0.014 0.000 2.479 25 E HA 0.216 4.566 4.350 0.000 0.000 0.193 25 E C 0.772 177.384 176.600 0.020 0.000 1.049 25 E CA 0.372 56.782 56.400 0.016 0.000 0.870 25 E CB 0.498 30.206 29.700 0.014 0.000 0.944 25 E HN 0.543 nan 8.360 nan 0.000 0.492 26 E N 2.160 122.373 120.200 0.020 0.000 2.134 26 E HA 0.146 4.497 4.350 0.000 0.000 0.278 26 E C -1.018 175.599 176.600 0.029 0.000 0.959 26 E CA -0.300 56.114 56.400 0.024 0.000 0.783 26 E CB 0.930 30.641 29.700 0.020 0.000 1.095 26 E HN -0.022 nan 8.360 nan 0.000 0.399 27 E N 4.474 124.697 120.200 0.038 0.000 2.210 27 E HA 0.362 4.712 4.350 0.000 0.000 0.266 27 E C -1.089 175.546 176.600 0.058 0.000 0.883 27 E CA -0.884 55.542 56.400 0.043 0.000 0.761 27 E CB 0.956 30.683 29.700 0.045 0.000 1.156 27 E HN 0.382 nan 8.360 nan 0.000 0.412 28 R N 2.118 122.647 120.500 0.049 0.000 2.744 28 R HA 0.583 4.923 4.340 0.000 0.000 0.279 28 R C -0.566 175.752 176.300 0.029 0.000 0.977 28 R CA -0.927 55.212 56.100 0.064 0.000 0.906 28 R CB 2.100 32.425 30.300 0.042 0.000 1.197 28 R HN 0.628 nan 8.270 nan 0.000 0.463 29 G N 1.090 109.932 108.800 0.070 0.000 2.482 29 G HA2 0.688 4.648 3.960 0.000 0.000 0.317 29 G HA3 0.688 4.648 3.960 0.000 0.000 0.317 29 G C -1.027 173.895 174.900 0.037 0.000 1.241 29 G CA -0.493 44.512 45.100 -0.157 0.000 0.967 29 G HN 0.407 nan 8.290 nan 0.000 0.482 30 M N 1.841 121.407 119.600 -0.057 0.000 2.277 30 M HA 0.355 4.835 4.480 0.000 0.000 0.282 30 M C -0.827 175.490 176.300 0.030 0.000 1.074 30 M CA -0.445 54.885 55.300 0.050 0.000 0.954 30 M CB 1.979 34.586 32.600 0.011 0.000 1.672 30 M HN 0.471 nan 8.290 nan 0.000 0.471 31 T N 3.387 118.003 114.554 0.103 0.000 2.901 31 T HA 0.618 4.968 4.350 0.000 0.000 0.301 31 T C -0.372 174.346 174.700 0.031 0.000 1.012 31 T CA -0.112 62.032 62.100 0.073 0.000 1.135 31 T CB 0.686 69.617 68.868 0.106 0.000 0.936 31 T HN 0.656 nan 8.240 nan 0.000 0.539 32 A N 2.010 124.842 122.820 0.020 0.000 2.459 32 A HA 0.616 4.936 4.320 0.000 0.000 0.296 32 A C 0.851 178.464 177.584 0.047 0.000 1.039 32 A CA -0.701 51.358 52.037 0.037 0.000 0.698 32 A CB 1.227 20.263 19.000 0.059 0.000 1.261 32 A HN 0.799 nan 8.150 nan 0.000 0.405 33 T N -0.937 113.647 114.554 0.050 0.000 3.014 33 T HA 0.382 4.732 4.350 0.000 0.000 0.250 33 T C 0.937 175.738 174.700 0.168 0.000 1.060 33 T CA 0.877 63.032 62.100 0.091 0.000 1.040 33 T CB 0.069 68.968 68.868 0.051 0.000 0.971 33 T HN 1.512 nan 8.240 nan 0.000 0.497 34 A N 1.614 124.516 122.820 0.138 0.000 2.915 34 A HA 0.596 4.917 4.320 0.000 0.000 0.292 34 A C -0.614 177.095 177.584 0.208 0.000 1.632 34 A CA -0.588 51.529 52.037 0.134 0.000 1.337 34 A CB -1.245 17.785 19.000 0.049 0.000 1.111 34 A HN 0.606 nan 8.150 nan 0.000 0.569 35 F N 2.804 122.799 119.950 0.075 0.000 2.591 35 F HA 0.768 5.295 4.527 0.000 0.000 0.309 35 F C -0.721 175.132 175.800 0.089 0.000 1.098 35 F CA -1.176 56.870 58.000 0.076 0.000 0.937 35 F CB 1.691 40.735 39.000 0.074 0.000 1.250 35 F HN 0.565 nan 8.300 nan 0.000 0.447 36 M N 3.403 122.469 119.600 -0.890 0.000 2.534 36 M HA 0.517 4.997 4.480 0.000 0.000 0.280 36 M C -1.467 174.402 176.300 -0.719 0.000 1.217 36 M CA -0.800 54.139 55.300 -0.601 0.000 0.893 36 M CB 1.936 34.411 32.600 -0.209 0.000 1.730 36 M HN 0.586 nan 8.290 nan 0.000 0.483 37 S N 1.247 116.718 115.700 -0.381 0.000 2.576 37 S HA 0.469 4.940 4.470 0.000 0.000 0.276 37 S C -0.004 174.506 174.600 -0.149 0.000 1.339 37 S CA -0.543 57.528 58.200 -0.215 0.000 1.039 37 S CB 1.831 64.995 63.200 -0.061 0.000 0.902 37 S HN 0.843 nan 8.310 nan 0.000 0.516 38 L N 1.399 122.561 121.223 -0.101 0.000 2.678 38 L HA 0.510 4.850 4.340 0.000 0.000 0.211 38 L C 0.418 177.266 176.870 -0.036 0.000 1.043 38 L CA 0.828 55.630 54.840 -0.063 0.000 0.881 38 L CB 0.419 42.450 42.059 -0.047 0.000 1.361 38 L HN 0.867 nan 8.230 nan 0.000 0.484 39 S N -1.827 113.853 115.700 -0.033 0.000 2.550 39 S HA 0.492 4.963 4.470 0.000 0.000 0.270 39 S C 0.098 174.684 174.600 -0.024 0.000 1.145 39 S CA -0.633 57.551 58.200 -0.025 0.000 0.852 39 S CB 1.008 64.192 63.200 -0.027 0.000 1.119 39 S HN 0.142 nan 8.310 nan 0.000 0.465 40 L N 1.124 122.337 121.223 -0.017 0.000 2.286 40 L HA 0.467 4.808 4.340 0.000 0.000 0.203 40 L C 0.213 177.072 176.870 -0.019 0.000 1.068 40 L CA 0.439 55.271 54.840 -0.013 0.000 0.811 40 L CB 0.075 42.131 42.059 -0.005 0.000 0.989 40 L HN 0.529 nan 8.230 nan 0.000 0.467 41 E N 1.299 121.489 120.200 -0.018 0.000 2.325 41 E HA 0.315 4.665 4.350 0.000 0.000 0.248 41 E C -2.196 174.393 176.600 -0.018 0.000 0.912 41 E CA -1.613 54.776 56.400 -0.018 0.000 0.782 41 E CB 1.547 31.242 29.700 -0.008 0.000 1.264 41 E HN 0.090 nan 8.360 nan 0.000 0.417 42 P HA 0.312 nan 4.420 nan 0.000 0.274 42 P C -2.664 174.589 177.300 -0.078 0.000 1.246 42 P CA -1.604 61.457 63.100 -0.066 0.000 0.795 42 P CB 0.351 31.985 31.700 -0.110 0.000 1.006 43 P HA 0.221 nan 4.420 nan 0.000 0.273 43 P C -0.705 176.546 177.300 -0.082 0.000 1.319 43 P CA 0.408 63.473 63.100 -0.058 0.000 0.885 43 P CB 0.243 31.918 31.700 -0.040 0.000 1.015 44 L N 4.135 125.317 121.223 -0.070 0.000 2.341 44 L HA 0.713 5.053 4.340 0.000 0.000 0.267 44 L C 0.437 177.293 176.870 -0.024 0.000 1.009 44 L CA -1.302 53.500 54.840 -0.063 0.000 0.819 44 L CB 2.386 44.397 42.059 -0.080 0.000 1.323 44 L HN 0.143 nan 8.230 nan 0.000 0.425 45 V N -1.141 118.780 119.914 0.013 0.000 2.962 45 V HA 1.005 5.126 4.120 0.000 0.000 0.313 45 V C -0.589 175.506 176.094 0.001 0.000 1.099 45 V CA -0.643 61.633 62.300 -0.039 0.000 0.971 45 V CB 1.741 33.617 31.823 0.089 0.000 1.028 45 V HN 0.867 nan 8.190 nan 0.000 0.430 46 A N 3.313 126.052 122.820 -0.135 0.000 2.374 46 A HA 0.995 5.316 4.320 0.000 0.000 0.317 46 A C -1.065 176.497 177.584 -0.036 0.000 1.094 46 A CA -0.763 51.257 52.037 -0.028 0.000 0.765 46 A CB 1.564 20.545 19.000 -0.031 0.000 1.268 46 A HN 1.055 nan 8.150 nan 0.000 0.438 47 L N 0.510 121.771 121.223 0.063 0.000 2.424 47 L HA 0.775 5.115 4.340 0.000 0.000 0.258 47 L C -0.011 176.902 176.870 0.071 0.000 0.995 47 L CA -0.753 54.144 54.840 0.095 0.000 0.821 47 L CB 2.439 44.569 42.059 0.118 0.000 1.383 47 L HN 0.822 nan 8.230 nan 0.000 0.410 48 A N 1.835 124.709 122.820 0.090 0.000 2.273 48 A HA 0.787 5.107 4.320 0.000 0.000 0.315 48 A C -0.964 176.756 177.584 0.226 0.000 1.256 48 A CA -0.480 51.635 52.037 0.130 0.000 0.851 48 A CB 1.087 20.108 19.000 0.036 0.000 1.172 48 A HN 0.347 nan 8.150 nan 0.000 0.508 49 V N 2.316 122.340 119.914 0.183 0.000 2.448 49 V HA 0.399 4.520 4.120 0.000 0.000 0.295 49 V C 0.836 176.869 176.094 -0.102 0.000 1.025 49 V CA -0.578 61.760 62.300 0.064 0.000 0.859 49 V CB 1.750 33.544 31.823 -0.049 0.000 0.988 49 V HN 0.988 nan 8.190 nan 0.000 0.431 50 S N 3.048 118.528 115.700 -0.367 0.000 2.552 50 S HA 0.024 4.494 4.470 0.000 0.000 0.289 50 S C 1.224 175.635 174.600 -0.316 0.000 1.304 50 S CA -0.205 57.568 58.200 -0.712 0.000 1.063 50 S CB 0.491 63.394 63.200 -0.495 0.000 0.848 50 S HN 0.767 nan 8.310 nan 0.000 0.499 51 E N 3.609 123.651 120.200 -0.263 0.000 2.409 51 E HA -0.062 4.288 4.350 0.000 0.000 0.198 51 E C 1.541 178.079 176.600 -0.103 0.000 1.024 51 E CA 0.630 56.955 56.400 -0.126 0.000 0.861 51 E CB 0.023 29.677 29.700 -0.076 0.000 0.788 51 E HN 0.517 nan 8.360 nan 0.000 0.521 52 R N 0.330 120.755 120.500 -0.125 0.000 2.280 52 R HA 0.167 4.507 4.340 0.000 0.000 0.195 52 R C 0.520 176.775 176.300 -0.074 0.000 0.935 52 R CA 0.351 56.401 56.100 -0.083 0.000 1.033 52 R CB 0.151 30.406 30.300 -0.075 0.000 0.964 52 R HN -0.036 nan 8.270 nan 0.000 0.489 53 A N 1.285 124.049 122.820 -0.093 0.000 2.520 53 A HA 0.058 4.379 4.320 0.000 0.000 0.245 53 A C 0.628 178.184 177.584 -0.047 0.000 1.072 53 A CA -0.053 51.944 52.037 -0.067 0.000 0.761 53 A CB 0.373 19.327 19.000 -0.077 0.000 1.004 53 A HN 0.042 nan 8.150 nan 0.000 0.499 54 K N 1.811 122.194 120.400 -0.029 0.000 2.211 54 K HA -0.125 4.195 4.320 0.000 0.000 0.203 54 K C 1.647 178.237 176.600 -0.016 0.000 1.050 54 K CA 1.004 57.280 56.287 -0.018 0.000 0.945 54 K CB -0.460 32.036 32.500 -0.007 0.000 0.732 54 K HN 0.727 nan 8.250 nan 0.000 0.451 55 L N 0.995 122.205 121.223 -0.021 0.000 2.141 55 L HA -0.104 4.237 4.340 0.000 0.000 0.209 55 L C 2.040 178.884 176.870 -0.043 0.000 1.094 55 L CA 1.119 55.944 54.840 -0.026 0.000 0.763 55 L CB -0.554 41.483 42.059 -0.036 0.000 0.908 55 L HN -0.015 nan 8.230 nan 0.000 0.437 56 L N 1.131 122.321 121.223 -0.055 0.000 1.971 56 L HA -0.130 4.211 4.340 0.000 0.000 0.215 56 L C -0.475 176.369 176.870 -0.043 0.000 1.072 56 L CA 2.575 57.378 54.840 -0.062 0.000 0.758 56 L CB -1.923 40.096 42.059 -0.065 0.000 0.889 56 L HN 0.277 nan 8.230 nan 0.000 0.433 57 P HA -0.111 nan 4.420 nan 0.000 0.220 57 P C 1.920 179.215 177.300 -0.009 0.000 1.148 57 P CA 1.369 64.457 63.100 -0.019 0.000 0.803 57 P CB 0.018 31.709 31.700 -0.016 0.000 0.782 58 V N 0.532 120.442 119.914 -0.006 0.000 2.379 58 V HA -0.178 3.942 4.120 0.000 0.000 0.245 58 V C 2.737 178.841 176.094 0.018 0.000 1.044 58 V CA 1.294 63.598 62.300 0.007 0.000 1.036 58 V CB -1.193 30.636 31.823 0.011 0.000 0.664 58 V HN 0.029 nan 8.190 nan 0.000 0.453 59 L N -0.137 121.090 121.223 0.006 0.000 2.056 59 L HA -0.178 4.162 4.340 0.000 0.000 0.207 59 L C 2.560 179.455 176.870 0.042 0.000 1.078 59 L CA 1.774 56.630 54.840 0.028 0.000 0.749 59 L CB -0.251 41.772 42.059 -0.061 0.000 0.901 59 L HN 0.363 nan 8.230 nan 0.000 0.433 60 E N -0.318 119.887 120.200 0.007 0.000 2.051 60 E HA -0.180 4.170 4.350 0.000 0.000 0.192 60 E C 2.034 178.644 176.600 0.017 0.000 0.991 60 E CA 1.081 57.486 56.400 0.007 0.000 0.799 60 E CB -0.384 29.308 29.700 -0.013 0.000 0.748 60 E HN 0.696 nan 8.360 nan 0.000 0.449 61 G N 0.839 109.647 108.800 0.015 0.000 2.422 61 G HA2 -0.178 3.783 3.960 0.000 0.000 0.218 61 G HA3 -0.178 3.783 3.960 0.000 0.000 0.218 61 G C 1.634 176.549 174.900 0.025 0.000 1.140 61 G CA 0.702 45.812 45.100 0.015 0.000 0.775 61 G HN 0.326 nan 8.290 nan 0.000 0.545 62 A N -0.010 122.834 122.820 0.039 0.000 1.929 62 A HA 0.387 4.708 4.320 0.000 0.000 0.216 62 A C 2.293 179.909 177.584 0.054 0.000 1.176 62 A CA 1.703 53.769 52.037 0.047 0.000 0.628 62 A CB -0.685 18.353 19.000 0.063 0.000 0.816 62 A HN 1.609 nan 8.150 nan 0.000 0.444 63 G N -2.501 106.344 108.800 0.074 0.000 2.153 63 G HA2 0.204 4.164 3.960 0.000 0.000 0.252 63 G HA3 0.204 4.164 3.960 0.000 0.000 0.252 63 G C 0.233 175.186 174.900 0.089 0.000 0.994 63 G CA 0.830 45.975 45.100 0.076 0.000 0.698 63 G HN 1.967 nan 8.290 nan 0.000 0.521 64 A N -1.219 121.678 122.820 0.128 0.000 2.608 64 A HA 1.064 5.384 4.320 0.000 0.000 0.292 64 A C -0.685 177.014 177.584 0.192 0.000 1.066 64 A CA 0.001 52.074 52.037 0.060 0.000 0.676 64 A CB 1.282 20.276 19.000 -0.010 0.000 1.277 64 A HN 1.868 nan 8.150 nan 0.000 0.413 65 F N -1.517 118.438 119.950 0.008 0.000 2.817 65 F HA 0.840 5.367 4.527 0.000 0.000 0.317 65 F C -0.352 175.446 175.800 -0.004 0.000 1.168 65 F CA -0.175 57.824 58.000 -0.001 0.000 0.911 65 F CB 1.089 40.092 39.000 0.005 0.000 1.337 65 F HN 0.955 nan 8.300 nan 0.000 0.464 66 T N -0.724 113.959 114.554 0.216 0.000 2.924 66 T HA 0.836 5.187 4.350 0.000 0.000 0.291 66 T C -1.574 173.231 174.700 0.174 0.000 1.045 66 T CA -0.866 61.283 62.100 0.082 0.000 1.015 66 T CB 1.737 70.609 68.868 0.006 0.000 1.103 66 T HN 0.886 nan 8.240 nan 0.000 0.496 67 V N 1.925 121.883 119.914 0.074 0.000 2.482 67 V HA 0.556 4.677 4.120 0.000 0.000 0.295 67 V C -0.377 175.662 176.094 -0.093 0.000 1.026 67 V CA -0.802 61.506 62.300 0.013 0.000 0.856 67 V CB 1.847 33.694 31.823 0.039 0.000 1.001 67 V HN 1.096 nan 8.190 nan 0.000 0.424 68 S N 5.594 121.220 115.700 -0.124 0.000 2.437 68 S HA 0.678 5.148 4.470 0.000 0.000 0.305 68 S C -0.566 173.940 174.600 -0.156 0.000 1.109 68 S CA -0.525 57.600 58.200 -0.125 0.000 1.099 68 S CB 1.308 64.445 63.200 -0.106 0.000 1.004 68 S HN 0.450 nan 8.310 nan 0.000 0.475 69 L N 3.885 125.014 121.223 -0.157 0.000 2.261 69 L HA 0.384 4.725 4.340 0.000 0.000 0.289 69 L C -0.051 176.762 176.870 -0.096 0.000 1.059 69 L CA 0.097 54.842 54.840 -0.158 0.000 0.816 69 L CB 0.134 42.095 42.059 -0.163 0.000 1.191 69 L HN 0.539 nan 8.230 nan 0.000 0.431 70 L N 4.241 125.422 121.223 -0.070 0.000 2.426 70 L HA 0.360 4.700 4.340 0.000 0.000 0.271 70 L C 0.854 177.694 176.870 -0.049 0.000 1.169 70 L CA -0.385 54.430 54.840 -0.041 0.000 0.836 70 L CB 0.304 42.358 42.059 -0.007 0.000 1.112 70 L HN 0.703 nan 8.230 nan 0.000 0.465 71 R N 1.445 121.914 120.500 -0.051 0.000 2.607 71 R HA 0.363 4.703 4.340 0.000 0.000 0.261 71 R C -0.262 176.004 176.300 -0.056 0.000 1.051 71 R CA -0.889 55.170 56.100 -0.067 0.000 1.110 71 R CB 0.951 31.211 30.300 -0.067 0.000 1.158 71 R HN 0.555 nan 8.270 nan 0.000 0.543 72 E N -0.246 119.914 120.200 -0.067 0.000 2.465 72 E HA 0.075 4.425 4.350 0.000 0.000 0.260 72 E C 0.259 176.833 176.600 -0.042 0.000 0.980 72 E CA 1.422 57.792 56.400 -0.048 0.000 0.927 72 E CB 0.186 29.855 29.700 -0.051 0.000 0.934 72 E HN 0.856 nan 8.360 nan 0.000 0.459 73 G N 3.779 112.550 108.800 -0.048 0.000 2.179 73 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 73 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 73 G C 0.503 175.364 174.900 -0.066 0.000 0.990 73 G CA 0.272 45.341 45.100 -0.051 0.000 0.646 73 G HN 0.605 nan 8.290 nan 0.000 0.517 74 Q N -0.022 119.734 119.800 -0.073 0.000 2.211 74 Q HA 0.288 4.628 4.340 0.000 0.000 0.231 74 Q C 1.579 177.507 176.000 -0.120 0.000 0.865 74 Q CA 0.206 55.968 55.803 -0.069 0.000 0.997 74 Q CB 0.425 29.142 28.738 -0.034 0.000 1.101 74 Q HN 0.718 nan 8.270 nan 0.000 0.468 75 E N 1.226 121.292 120.200 -0.224 0.000 2.118 75 E HA -0.241 4.109 4.350 0.000 0.000 0.195 75 E C 1.725 178.161 176.600 -0.274 0.000 0.992 75 E CA 1.244 57.367 56.400 -0.462 0.000 0.804 75 E CB 0.118 29.468 29.700 -0.584 0.000 0.741 75 E HN 0.458 nan 8.360 nan 0.000 0.458 76 A N 0.355 123.086 122.820 -0.148 0.000 1.933 76 A HA -0.140 4.180 4.320 0.000 0.000 0.218 76 A C 2.361 179.928 177.584 -0.028 0.000 1.175 76 A CA 1.426 53.417 52.037 -0.076 0.000 0.628 76 A CB -0.520 18.440 19.000 -0.066 0.000 0.814 76 A HN 0.229 nan 8.150 nan 0.000 0.444 77 V N -0.535 119.375 119.914 -0.006 0.000 2.358 77 V HA -0.199 3.921 4.120 0.000 0.000 0.246 77 V C 2.796 179.012 176.094 0.203 0.000 1.047 77 V CA 2.241 64.602 62.300 0.102 0.000 1.035 77 V CB -0.812 31.093 31.823 0.136 0.000 0.658 77 V HN 0.671 nan 8.190 nan 0.000 0.452 78 S N -0.614 115.157 115.700 0.118 0.000 2.356 78 S HA -0.221 4.249 4.470 0.000 0.000 0.223 78 S C 2.043 176.742 174.600 0.165 0.000 1.032 78 S CA 1.594 59.893 58.200 0.165 0.000 1.005 78 S CB -0.263 63.035 63.200 0.163 0.000 0.867 78 S HN 0.615 nan 8.310 nan 0.000 0.449 79 E N 0.654 120.918 120.200 0.108 0.000 2.051 79 E HA -0.165 4.185 4.350 0.000 0.000 0.192 79 E C 1.977 178.597 176.600 0.034 0.000 0.991 79 E CA 1.127 57.584 56.400 0.095 0.000 0.799 79 E CB -0.843 28.896 29.700 0.066 0.000 0.748 79 E HN 0.721 nan 8.360 nan 0.000 0.449 80 H N -0.335 118.669 119.070 -0.110 0.000 2.290 80 H HA -0.137 4.420 4.556 0.000 0.000 0.298 80 H C 1.422 176.554 175.328 -0.326 0.000 1.087 80 H CA 1.411 57.290 56.048 -0.281 0.000 1.291 80 H CB -0.155 29.320 29.762 -0.478 0.000 1.369 80 H HN 0.091 nan 8.280 nan 0.000 0.492 81 F N 0.068 120.057 119.950 0.066 0.000 2.804 81 F HA 0.182 4.710 4.527 0.001 0.000 0.303 81 F C 2.153 177.936 175.800 -0.028 0.000 1.154 81 F CA 0.612 58.615 58.000 0.005 0.000 1.401 81 F CB 0.009 39.052 39.000 0.071 0.000 1.106 81 F HN 0.200 nan 8.300 nan 0.000 0.568 82 A N -0.674 122.191 122.820 0.074 0.000 2.348 82 A HA 0.549 4.869 4.320 0.000 0.000 0.224 82 A C 1.882 179.458 177.584 -0.014 0.000 1.227 82 A CA 0.609 52.670 52.037 0.040 0.000 0.885 82 A CB -0.525 18.502 19.000 0.044 0.000 0.933 82 A HN 0.494 nan 8.150 nan 0.000 0.506 83 G N -0.568 108.187 108.800 -0.075 0.000 2.179 83 G HA2 -0.187 3.773 3.960 0.000 0.000 0.220 83 G HA3 -0.187 3.773 3.960 0.000 0.000 0.220 83 G C 0.177 175.012 174.900 -0.108 0.000 0.990 83 G CA -0.080 44.961 45.100 -0.098 0.000 0.646 83 G HN 0.464 nan 8.290 nan 0.000 0.517 84 R N 1.135 121.571 120.500 -0.108 0.000 2.396 84 R HA 0.379 4.719 4.340 0.000 0.000 0.292 84 R C -2.738 173.501 176.300 -0.101 0.000 1.240 84 R CA -1.829 54.228 56.100 -0.073 0.000 1.270 84 R CB 1.247 31.539 30.300 -0.014 0.000 1.108 84 R HN 0.127 nan 8.270 nan 0.000 0.573 85 P HA -0.136 nan 4.420 nan 0.000 0.263 85 P C -0.678 176.665 177.300 0.072 0.000 1.168 85 P CA 0.666 63.716 63.100 -0.085 0.000 0.759 85 P CB 0.590 32.244 31.700 -0.075 0.000 0.782 86 K N 2.462 123.010 120.400 0.247 0.000 2.427 86 K HA 0.265 4.585 4.320 0.000 0.000 0.252 86 K C -0.257 176.338 176.600 -0.009 0.000 0.931 86 K CA -0.821 55.506 56.287 0.067 0.000 0.793 86 K CB 1.658 34.165 32.500 0.012 0.000 1.211 86 K HN 0.352 nan 8.250 nan 0.000 0.426 87 E N 0.430 120.614 120.200 -0.027 0.000 2.480 87 E HA 0.039 4.389 4.350 0.000 0.000 0.258 87 E C 1.059 177.605 176.600 -0.088 0.000 0.984 87 E CA 1.089 57.461 56.400 -0.046 0.000 0.930 87 E CB 0.260 29.942 29.700 -0.030 0.000 0.936 87 E HN 0.852 nan 8.360 nan 0.000 0.466 88 G N 3.219 111.961 108.800 -0.096 0.000 2.184 88 G HA2 -0.264 3.697 3.960 0.000 0.000 0.264 88 G HA3 -0.264 3.697 3.960 0.000 0.000 0.264 88 G C 0.430 175.228 174.900 -0.171 0.000 0.975 88 G CA -0.024 45.013 45.100 -0.106 0.000 0.642 88 G HN 0.455 nan 8.290 nan 0.000 0.536 89 I N 1.544 121.916 120.570 -0.329 0.000 2.496 89 I HA 0.612 4.783 4.170 0.000 0.000 0.285 89 I C 0.737 176.589 176.117 -0.441 0.000 1.080 89 I CA 0.352 61.371 61.300 -0.468 0.000 1.404 89 I CB 0.561 38.039 38.000 -0.871 0.000 1.403 89 I HN 0.737 nan 8.210 nan 0.000 0.539 90 A N 6.808 129.549 122.820 -0.132 0.000 2.608 90 A HA 0.661 4.982 4.320 0.000 0.000 0.292 90 A C -0.985 176.705 177.584 0.177 0.000 1.066 90 A CA -0.698 51.375 52.037 0.059 0.000 0.676 90 A CB 1.023 20.033 19.000 0.017 0.000 1.277 90 A HN 0.524 nan 8.150 nan 0.000 0.413 91 L N 0.831 122.189 121.223 0.225 0.000 2.417 91 L HA 0.467 4.808 4.340 0.000 0.000 0.268 91 L C 0.199 177.102 176.870 0.055 0.000 1.158 91 L CA 0.031 54.936 54.840 0.109 0.000 0.819 91 L CB 0.846 42.938 42.059 0.056 0.000 1.112 91 L HN 0.743 nan 8.230 nan 0.000 0.458 92 E N 2.278 122.492 120.200 0.024 0.000 2.241 92 E HA 0.191 4.542 4.350 0.000 0.000 0.263 92 E C -0.859 175.742 176.600 0.002 0.000 0.882 92 E CA -0.576 55.832 56.400 0.013 0.000 0.769 92 E CB 1.551 31.256 29.700 0.009 0.000 1.185 92 E HN 0.434 nan 8.360 nan 0.000 0.415 93 E N 1.224 121.426 120.200 0.003 0.000 2.513 93 E HA -0.248 4.103 4.350 0.000 0.000 0.257 93 E C 0.617 177.213 176.600 -0.007 0.000 1.098 93 E CA 1.167 57.565 56.400 -0.003 0.000 0.752 93 E CB -1.642 28.054 29.700 -0.007 0.000 1.324 93 E HN 1.127 nan 8.360 nan 0.000 0.403 94 G N -0.143 108.654 108.800 -0.005 0.000 2.155 94 G HA2 -0.392 3.568 3.960 0.000 0.000 0.257 94 G HA3 -0.392 3.568 3.960 0.000 0.000 0.257 94 G C 0.272 175.151 174.900 -0.034 0.000 0.983 94 G CA 1.620 46.713 45.100 -0.011 0.000 0.676 94 G HN 0.640 nan 8.290 nan 0.000 0.528 95 R N -2.311 118.164 120.500 -0.042 0.000 2.844 95 R HA 0.768 5.109 4.340 0.000 0.000 0.264 95 R C -0.773 175.489 176.300 -0.064 0.000 1.077 95 R CA -0.712 55.347 56.100 -0.068 0.000 0.953 95 R CB 0.484 30.753 30.300 -0.052 0.000 1.272 95 R HN 0.419 nan 8.270 nan 0.000 0.447 96 V N 1.491 121.361 119.914 -0.074 0.000 2.406 96 V HA 0.336 4.456 4.120 0.000 0.000 0.272 96 V C 0.197 176.278 176.094 -0.021 0.000 1.043 96 V CA -0.568 61.710 62.300 -0.037 0.000 0.915 96 V CB 0.980 32.779 31.823 -0.041 0.000 0.988 96 V HN 0.641 nan 8.190 nan 0.000 0.466 97 K N 3.533 123.930 120.400 -0.006 0.000 2.326 97 K HA 0.440 4.760 4.320 0.000 0.000 0.275 97 K C 1.129 177.722 176.600 -0.011 0.000 1.018 97 K CA 0.796 57.078 56.287 -0.009 0.000 0.962 97 K CB 0.589 33.087 32.500 -0.004 0.000 0.953 97 K HN 1.007 nan 8.250 nan 0.000 0.475 98 G N 1.534 110.325 108.800 -0.015 0.000 2.148 98 G HA2 -0.284 3.676 3.960 0.000 0.000 0.254 98 G HA3 -0.284 3.676 3.960 0.000 0.000 0.254 98 G C 0.110 174.996 174.900 -0.024 0.000 0.981 98 G CA 0.230 45.320 45.100 -0.017 0.000 0.670 98 G HN 0.886 nan 8.290 nan 0.000 0.528 99 A N -0.697 122.105 122.820 -0.029 0.000 2.296 99 A HA 0.786 5.107 4.320 0.000 0.000 0.264 99 A C 1.625 179.182 177.584 -0.045 0.000 1.097 99 A CA 0.233 52.245 52.037 -0.041 0.000 0.811 99 A CB 0.371 19.341 19.000 -0.051 0.000 1.072 99 A HN 0.646 nan 8.150 nan 0.000 0.495 100 L N -0.182 121.007 121.223 -0.058 0.000 2.093 100 L HA 0.098 4.438 4.340 0.000 0.000 0.208 100 L C 1.141 177.980 176.870 -0.050 0.000 1.085 100 L CA 1.546 56.350 54.840 -0.060 0.000 0.755 100 L CB -0.359 41.651 42.059 -0.081 0.000 0.904 100 L HN 0.851 nan 8.230 nan 0.000 0.435 101 A N -1.443 121.343 122.820 -0.058 0.000 2.608 101 A HA 0.641 4.961 4.320 0.000 0.000 0.292 101 A C -1.514 176.033 177.584 -0.062 0.000 1.066 101 A CA -0.453 51.554 52.037 -0.050 0.000 0.676 101 A CB 1.549 20.523 19.000 -0.042 0.000 1.277 101 A HN -0.231 nan 8.150 nan 0.000 0.413 102 V N 1.393 121.278 119.914 -0.049 0.000 2.638 102 V HA 0.529 4.649 4.120 0.000 0.000 0.306 102 V C -0.777 175.293 176.094 -0.040 0.000 1.052 102 V CA -0.333 61.935 62.300 -0.053 0.000 0.885 102 V CB 1.649 33.445 31.823 -0.045 0.000 0.999 102 V HN 0.740 nan 8.190 nan 0.000 0.424 103 L N 5.042 126.242 121.223 -0.038 0.000 2.305 103 L HA 0.626 4.967 4.340 0.000 0.000 0.284 103 L C 0.031 176.864 176.870 -0.063 0.000 1.013 103 L CA -0.590 54.233 54.840 -0.028 0.000 0.819 103 L CB 1.711 43.783 42.059 0.023 0.000 1.227 103 L HN 0.517 nan 8.230 nan 0.000 0.417 104 R N 2.432 122.880 120.500 -0.086 0.000 2.229 104 R HA 0.503 4.843 4.340 0.000 0.000 0.332 104 R C -1.114 175.063 176.300 -0.205 0.000 0.989 104 R CA -0.465 55.557 56.100 -0.130 0.000 0.842 104 R CB 1.234 31.482 30.300 -0.087 0.000 1.119 104 R HN 0.596 nan 8.270 nan 0.000 0.456 105 C N 2.025 121.087 119.300 -0.397 0.000 2.454 105 C HA 0.520 4.981 4.460 0.000 0.000 0.336 105 C C 0.353 175.058 174.990 -0.474 0.000 1.189 105 C CA -0.953 57.756 59.018 -0.515 0.000 1.877 105 C CB 1.524 28.724 27.740 -0.900 0.000 2.348 105 C HN 0.787 nan 8.230 nan 0.000 0.508 106 R N 1.303 121.643 120.500 -0.266 0.000 2.368 106 R HA 0.562 4.902 4.340 0.000 0.000 0.302 106 R C -0.759 175.508 176.300 -0.055 0.000 1.002 106 R CA -0.637 55.390 56.100 -0.122 0.000 0.929 106 R CB 0.665 30.942 30.300 -0.038 0.000 1.073 106 R HN 0.713 nan 8.270 nan 0.000 0.464 107 L N 4.386 125.646 121.223 0.062 0.000 2.530 107 L HA 0.082 4.423 4.340 0.000 0.000 0.273 107 L C 0.444 177.412 176.870 0.163 0.000 1.141 107 L CA 0.724 55.690 54.840 0.210 0.000 0.905 107 L CB 0.373 42.558 42.059 0.210 0.000 1.202 107 L HN 0.780 nan 8.230 nan 0.000 0.473 108 H N 4.424 123.541 119.070 0.078 0.000 2.399 108 H HA 0.596 5.152 4.556 0.000 0.000 0.300 108 H C 0.062 175.395 175.328 0.008 0.000 1.048 108 H CA 0.789 56.862 56.048 0.041 0.000 1.370 108 H CB 0.549 30.344 29.762 0.055 0.000 1.428 108 H HN 0.707 nan 8.280 nan 0.000 0.534 109 A N -0.369 122.450 122.820 -0.002 0.000 2.597 109 A HA 0.537 4.858 4.320 0.000 0.000 0.292 109 A C -1.904 175.502 177.584 -0.296 0.000 1.057 109 A CA -0.730 51.167 52.037 -0.232 0.000 0.674 109 A CB 0.722 19.559 19.000 -0.272 0.000 1.278 109 A HN 0.174 nan 8.150 nan 0.000 0.416 110 L N 0.360 121.251 121.223 -0.555 0.000 2.388 110 L HA 0.772 5.112 4.340 0.000 0.000 0.264 110 L C -1.532 174.900 176.870 -0.730 0.000 0.998 110 L CA -0.623 53.959 54.840 -0.430 0.000 0.817 110 L CB 2.234 44.171 42.059 -0.203 0.000 1.338 110 L HN 0.790 nan 8.230 nan 0.000 0.414 111 Y N 0.581 120.891 120.300 0.016 0.000 2.562 111 Y HA 0.481 5.031 4.550 0.000 0.000 0.345 111 Y C -2.445 173.463 175.900 0.014 0.000 1.045 111 Y CA -2.506 55.601 58.100 0.012 0.000 1.028 111 Y CB 1.522 39.990 38.460 0.013 0.000 1.297 111 Y HN 0.331 nan 8.280 nan 0.000 0.463 112 P HA 0.254 nan 4.420 nan 0.000 0.269 112 P C 0.158 177.522 177.300 0.106 0.000 1.215 112 P CA 0.219 63.380 63.100 0.103 0.000 0.780 112 P CB 0.621 32.368 31.700 0.078 0.000 0.898 113 G N 0.665 109.519 108.800 0.090 0.000 5.302 113 G HA2 0.467 4.428 3.960 0.000 0.000 0.223 113 G HA3 0.467 4.428 3.960 0.000 0.000 0.223 113 G C 0.500 175.457 174.900 0.094 0.000 0.832 113 G CA 0.370 45.525 45.100 0.091 0.000 0.714 113 G HN 0.856 nan 8.290 nan 0.000 0.444 114 G N 1.782 110.624 108.800 0.070 0.000 2.543 114 G HA2 -0.317 3.643 3.960 0.000 0.000 0.286 114 G HA3 -0.317 3.643 3.960 0.000 0.000 0.286 114 G C 0.922 175.873 174.900 0.086 0.000 1.153 114 G CA 1.105 46.246 45.100 0.068 0.000 0.968 114 G HN 0.966 nan 8.290 nan 0.000 0.544 115 D N 0.838 121.317 120.400 0.130 0.000 2.340 115 D HA 0.362 5.002 4.640 0.000 0.000 0.220 115 D C 0.844 177.206 176.300 0.104 0.000 1.039 115 D CA 0.937 55.006 54.000 0.115 0.000 0.866 115 D CB -0.013 40.864 40.800 0.128 0.000 0.913 115 D HN 0.683 nan 8.370 nan 0.000 0.523 116 H N -1.136 117.947 119.070 0.021 0.000 2.855 116 H HA 0.666 5.222 4.556 0.000 0.000 0.363 116 H C -0.925 174.413 175.328 0.017 0.000 1.185 116 H CA -1.030 55.028 56.048 0.017 0.000 1.174 116 H CB 1.373 31.149 29.762 0.023 0.000 1.857 116 H HN -0.172 nan 8.280 nan 0.000 0.565 117 R N 0.882 121.455 120.500 0.122 0.000 2.514 117 R HA 0.467 4.807 4.340 0.000 0.000 0.301 117 R C -1.252 175.104 176.300 0.093 0.000 0.962 117 R CA -0.470 55.675 56.100 0.075 0.000 0.882 117 R CB 0.565 30.872 30.300 0.011 0.000 1.143 117 R HN 0.597 nan 8.270 nan 0.000 0.452 118 I N 4.689 125.326 120.570 0.112 0.000 2.352 118 I HA 0.213 4.384 4.170 0.000 0.000 0.290 118 I C -0.489 175.690 176.117 0.104 0.000 1.036 118 I CA -0.650 60.731 61.300 0.135 0.000 1.336 118 I CB 1.310 39.442 38.000 0.219 0.000 1.407 118 I HN 0.245 nan 8.210 nan 0.000 0.497 119 V N 7.816 127.770 119.914 0.066 0.000 2.384 119 V HA 0.334 4.454 4.120 0.000 0.000 0.287 119 V C 0.007 176.178 176.094 0.127 0.000 1.020 119 V CA -0.642 61.674 62.300 0.028 0.000 0.850 119 V CB 1.828 33.575 31.823 -0.127 0.000 0.987 119 V HN 0.374 nan 8.190 nan 0.000 0.436 120 V N 4.015 124.043 119.914 0.189 0.000 2.417 120 V HA 0.804 4.924 4.120 0.000 0.000 0.291 120 V C 0.658 176.961 176.094 0.348 0.000 1.024 120 V CA -0.270 62.186 62.300 0.260 0.000 0.861 120 V CB 1.694 33.692 31.823 0.292 0.000 0.985 120 V HN 0.942 nan 8.190 nan 0.000 0.436 121 G N 4.078 113.089 108.800 0.351 0.000 2.452 121 G HA2 0.608 4.568 3.960 0.000 0.000 0.324 121 G HA3 0.608 4.568 3.960 0.000 0.000 0.324 121 G C -1.218 173.697 174.900 0.025 0.000 1.214 121 G CA -0.581 44.651 45.100 0.219 0.000 0.947 121 G HN 0.532 nan 8.290 nan 0.000 0.478 122 L N 3.541 124.730 121.223 -0.056 0.000 2.265 122 L HA 0.468 4.808 4.340 0.000 0.000 0.289 122 L C -0.160 176.639 176.870 -0.118 0.000 1.033 122 L CA -0.394 54.368 54.840 -0.130 0.000 0.814 122 L CB 1.040 43.019 42.059 -0.134 0.000 1.203 122 L HN 0.199 nan 8.230 nan 0.000 0.423 123 V N 6.996 126.854 119.914 -0.093 0.000 2.479 123 V HA 0.100 4.220 4.120 0.000 0.000 0.281 123 V C 1.127 177.179 176.094 -0.070 0.000 1.031 123 V CA 0.117 62.369 62.300 -0.079 0.000 1.038 123 V CB 0.607 32.409 31.823 -0.035 0.000 0.981 123 V HN 0.832 nan 8.190 nan 0.000 0.478 124 E N 2.875 123.029 120.200 -0.077 0.000 2.372 124 E HA 0.210 4.560 4.350 0.000 0.000 0.201 124 E C 0.095 176.668 176.600 -0.045 0.000 0.938 124 E CA 0.156 56.522 56.400 -0.057 0.000 0.944 124 E CB 0.904 30.568 29.700 -0.060 0.000 0.937 124 E HN 0.770 nan 8.360 nan 0.000 0.495 125 E N 0.519 120.689 120.200 -0.050 0.000 2.356 125 E HA 0.439 4.789 4.350 0.000 0.000 0.275 125 E C -1.527 175.053 176.600 -0.034 0.000 0.904 125 E CA -0.576 55.802 56.400 -0.038 0.000 0.757 125 E CB 3.297 32.974 29.700 -0.039 0.000 1.232 125 E HN -0.193 nan 8.360 nan 0.000 0.442 126 V N 1.893 121.794 119.914 -0.023 0.000 2.638 126 V HA 0.340 4.461 4.120 0.000 0.000 0.306 126 V C -0.698 175.386 176.094 -0.016 0.000 1.052 126 V CA -0.696 61.594 62.300 -0.017 0.000 0.885 126 V CB 2.010 33.829 31.823 -0.008 0.000 0.999 126 V HN 0.623 nan 8.190 nan 0.000 0.424 127 E N 3.965 124.153 120.200 -0.019 0.000 2.176 127 E HA 0.607 4.957 4.350 0.000 0.000 0.267 127 E C -1.521 175.069 176.600 -0.018 0.000 0.893 127 E CA -0.567 55.822 56.400 -0.018 0.000 0.761 127 E CB 2.088 31.774 29.700 -0.023 0.000 1.133 127 E HN 0.510 nan 8.360 nan 0.000 0.409 128 L N 2.692 123.907 121.223 -0.012 0.000 2.313 128 L HA 0.517 4.857 4.340 0.000 0.000 0.283 128 L C 0.672 177.535 176.870 -0.011 0.000 1.013 128 L CA -0.724 54.109 54.840 -0.011 0.000 0.816 128 L CB 1.701 43.758 42.059 -0.003 0.000 1.236 128 L HN 0.576 nan 8.230 nan 0.000 0.419 129 G N 2.021 110.811 108.800 -0.016 0.000 2.543 129 G HA2 0.344 4.304 3.960 0.000 0.000 0.290 129 G HA3 0.344 4.304 3.960 0.000 0.000 0.290 129 G C -0.372 174.524 174.900 -0.007 0.000 1.310 129 G CA -0.548 44.544 45.100 -0.014 0.000 1.025 129 G HN 0.619 nan 8.290 nan 0.000 0.502 130 E N -0.556 119.642 120.200 -0.003 0.000 2.404 130 E HA 0.320 4.670 4.350 0.000 0.000 0.261 130 E C 0.931 177.537 176.600 0.009 0.000 1.074 130 E CA -0.012 56.392 56.400 0.007 0.000 0.917 130 E CB 0.599 30.305 29.700 0.010 0.000 0.965 130 E HN 0.497 nan 8.360 nan 0.000 0.433 131 G N 0.385 109.203 108.800 0.030 0.000 2.699 131 G HA2 0.437 4.397 3.960 0.000 0.000 0.246 131 G HA3 0.437 4.397 3.960 0.000 0.000 0.246 131 G C 0.147 175.071 174.900 0.040 0.000 1.219 131 G CA 0.260 45.387 45.100 0.045 0.000 0.866 131 G HN 0.671 nan 8.290 nan 0.000 0.572 132 G N -0.473 108.338 108.800 0.018 0.000 2.353 132 G HA2 0.391 4.352 3.960 0.000 0.000 0.308 132 G HA3 0.391 4.352 3.960 0.000 0.000 0.308 132 G C -3.154 171.530 174.900 -0.360 0.000 1.418 132 G CA -0.375 44.702 45.100 -0.039 0.000 0.966 132 G HN 0.707 nan 8.290 nan 0.000 0.638 133 P HA 0.386 nan 4.420 nan 0.000 0.272 133 P C -2.618 174.476 177.300 -0.344 0.000 1.223 133 P CA -0.840 61.868 63.100 -0.653 0.000 0.784 133 P CB 1.357 32.813 31.700 -0.406 0.000 0.923 134 P HA 0.295 nan 4.420 nan 0.000 0.285 134 P C -0.947 176.302 177.300 -0.085 0.000 1.285 134 P CA -0.758 62.240 63.100 -0.170 0.000 0.854 134 P CB 1.002 32.601 31.700 -0.169 0.000 1.180 135 L N 1.352 122.557 121.223 -0.030 0.000 2.305 135 L HA 0.375 4.715 4.340 0.000 0.000 0.281 135 L C -0.729 176.196 176.870 0.092 0.000 1.085 135 L CA -0.200 54.667 54.840 0.046 0.000 0.813 135 L CB 0.613 42.709 42.059 0.062 0.000 1.157 135 L HN 0.081 nan 8.230 nan 0.000 0.436 136 V N 5.128 125.129 119.914 0.145 0.000 2.823 136 V HA 0.423 4.543 4.120 0.000 0.000 0.312 136 V C -1.323 174.917 176.094 0.244 0.000 1.072 136 V CA -0.740 61.643 62.300 0.139 0.000 0.937 136 V CB 1.808 33.655 31.823 0.040 0.000 1.013 136 V HN 0.643 nan 8.190 nan 0.000 0.430 137 Y N 3.833 124.170 120.300 0.062 0.000 2.376 137 Y HA 0.775 5.325 4.550 0.000 0.000 0.340 137 Y C -1.177 174.786 175.900 0.105 0.000 0.965 137 Y CA -1.267 56.838 58.100 0.009 0.000 1.078 137 Y CB 1.797 40.219 38.460 -0.063 0.000 1.193 137 Y HN 0.594 nan 8.280 nan 0.000 0.452 138 F N 4.999 124.657 119.950 -0.486 0.000 2.654 138 F HA 0.281 4.809 4.527 0.000 0.000 0.314 138 F C -0.917 174.652 175.800 -0.384 0.000 1.116 138 F CA -0.880 56.935 58.000 -0.307 0.000 1.017 138 F CB 1.364 40.253 39.000 -0.185 0.000 1.285 138 F HN 0.521 nan 8.300 nan 0.000 0.448 139 Q N 5.680 124.891 119.800 -0.981 0.000 2.452 139 Q HA -0.244 4.096 4.340 0.000 0.000 0.318 139 Q C 0.196 175.898 176.000 -0.497 0.000 1.386 139 Q CA 1.394 56.745 55.803 -0.753 0.000 0.872 139 Q CB -0.948 27.324 28.738 -0.776 0.000 1.151 139 Q HN 0.942 nan 8.270 nan 0.000 0.417 140 R N -2.925 117.271 120.500 -0.508 0.000 3.516 140 R HA -0.202 4.138 4.340 0.000 0.000 0.271 140 R C 0.624 176.623 176.300 -0.501 0.000 1.098 140 R CA 0.988 56.858 56.100 -0.383 0.000 0.732 140 R CB -1.943 28.262 30.300 -0.158 0.000 1.152 140 R HN 0.611 nan 8.270 nan 0.000 0.455 141 G N -0.834 107.373 108.800 -0.987 0.000 2.632 141 G HA2 0.455 4.416 3.960 0.000 0.000 0.292 141 G HA3 0.455 4.416 3.960 0.000 0.000 0.292 141 G C -1.379 173.121 174.900 -0.667 0.000 1.465 141 G CA -0.956 43.779 45.100 -0.608 0.000 0.824 141 G HN 0.085 nan 8.290 nan 0.000 0.509 142 Y N 1.161 121.426 120.300 -0.058 0.000 2.359 142 Y HA 0.596 5.146 4.550 0.000 0.000 0.330 142 Y C 1.168 177.073 175.900 0.007 0.000 1.143 142 Y CA -0.120 58.014 58.100 0.058 0.000 1.318 142 Y CB 0.906 39.440 38.460 0.124 0.000 1.234 142 Y HN 0.210 nan 8.280 nan 0.000 0.522 143 R N 2.250 122.849 120.500 0.166 0.000 2.930 143 R HA 0.640 4.980 4.340 0.000 0.000 0.257 143 R C -0.776 175.571 176.300 0.079 0.000 1.107 143 R CA -1.300 54.856 56.100 0.093 0.000 0.999 143 R CB 1.879 32.214 30.300 0.058 0.000 1.209 143 R HN 0.698 nan 8.270 nan 0.000 0.486 144 R N 0.192 120.718 120.500 0.043 0.000 2.807 144 R HA 0.556 4.897 4.340 0.000 0.000 0.276 144 R C -0.363 175.944 176.300 0.012 0.000 0.979 144 R CA -0.921 55.194 56.100 0.026 0.000 0.928 144 R CB 1.828 32.149 30.300 0.035 0.000 1.191 144 R HN 0.296 nan 8.270 nan 0.000 0.471 145 L N 1.514 122.742 121.223 0.009 0.000 2.379 145 L HA 0.359 4.699 4.340 0.000 0.000 0.269 145 L C -0.056 176.880 176.870 0.110 0.000 1.084 145 L CA -1.006 53.855 54.840 0.035 0.000 0.802 145 L CB 1.591 43.661 42.059 0.018 0.000 1.175 145 L HN 0.271 nan 8.230 nan 0.000 0.448 146 V N 2.351 122.331 119.914 0.111 0.000 2.415 146 V HA 0.098 4.218 4.120 0.000 0.000 0.267 146 V C -0.410 175.825 176.094 0.235 0.000 1.042 146 V CA 0.061 62.433 62.300 0.120 0.000 1.000 146 V CB 0.224 32.083 31.823 0.061 0.000 1.015 146 V HN 0.584 nan 8.190 nan 0.000 0.478 147 W N 8.276 129.568 121.300 -0.013 0.000 3.274 147 W HA 0.543 5.203 4.660 0.000 0.000 0.327 147 W C -2.453 174.061 176.519 -0.008 0.000 1.172 147 W CA -1.453 55.885 57.345 -0.011 0.000 1.217 147 W CB 2.273 31.727 29.460 -0.009 0.000 1.376 147 W HN 0.485 nan 8.180 nan 0.000 0.507 148 P HA 0.545 nan 4.420 nan 0.000 0.277 148 P C -0.861 176.175 177.300 -0.440 0.000 1.271 148 P CA -0.056 62.450 63.100 -0.990 0.000 0.795 148 P CB 1.998 33.148 31.700 -0.917 0.000 1.101 149 S N 0.000 115.441 115.700 -0.432 0.000 2.498 149 S HA 0.000 4.470 4.470 0.000 0.000 0.327 149 S CA 0.000 58.083 58.200 -0.195 0.000 1.107 149 S CB 0.000 63.158 63.200 -0.070 0.000 0.593 149 S HN 0.000 nan 8.310 nan 0.000 0.517