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 3mrz_1_G DATA FIRST_RESID 12 DATA SEQUENCE PKGVSVEVAP GRVKVKGPKG ELEVPVSPEM RVVVEEGVVR VERPSDERRH DATA SEQUENCE KSLHGLTRTL IANAVKGVSE GYSKELLIKG IGYRARLVGR ALELTVGFSH DATA SEQUENCE PVVVEPPEGI TFEVPEPTRV RVSGIDKQKV GQVAANIRAI RKPSAYHEKG DATA SEQUENCE IYYAGEPVR 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.297 177.300 -0.004 0.000 1.155 12 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 12 P CB 0.000 31.700 31.700 0.000 0.000 0.726 13 K N 0.499 120.895 120.400 -0.006 0.000 2.270 13 K HA 0.453 4.773 4.320 0.000 0.000 0.276 13 K C 1.288 177.883 176.600 -0.009 0.000 1.023 13 K CA 0.850 57.133 56.287 -0.007 0.000 0.955 13 K CB 0.954 33.450 32.500 -0.006 0.000 0.975 13 K HN 0.368 nan 8.250 nan 0.000 0.471 14 G N 0.803 109.598 108.800 -0.008 0.000 2.196 14 G HA2 -0.313 3.647 3.960 0.000 0.000 0.268 14 G HA3 -0.313 3.647 3.960 0.000 0.000 0.268 14 G C 0.512 175.405 174.900 -0.011 0.000 0.975 14 G CA 0.884 45.978 45.100 -0.010 0.000 0.648 14 G HN 0.543 nan 8.290 nan 0.000 0.538 15 V N -2.833 117.075 119.914 -0.010 0.000 3.751 15 V HA 0.781 4.901 4.120 0.000 0.000 0.279 15 V C 0.837 176.927 176.094 -0.007 0.000 1.010 15 V CA 0.706 63.000 62.300 -0.010 0.000 1.015 15 V CB 1.457 33.275 31.823 -0.008 0.000 1.240 15 V HN 0.678 nan 8.190 nan 0.000 0.438 16 S N -0.397 115.299 115.700 -0.006 0.000 2.593 16 S HA 0.305 4.775 4.470 0.000 0.000 0.178 16 S C -0.632 173.966 174.600 -0.003 0.000 1.114 16 S CA -0.370 57.827 58.200 -0.004 0.000 1.199 16 S CB 0.566 63.763 63.200 -0.005 0.000 1.564 16 S HN 0.698 nan 8.310 nan 0.000 0.407 17 V N 2.840 122.753 119.914 -0.002 0.000 2.446 17 V HA 0.170 4.290 4.120 0.000 0.000 0.276 17 V C 0.339 176.433 176.094 -0.000 0.000 1.030 17 V CA 0.372 62.672 62.300 -0.001 0.000 1.033 17 V CB 0.422 32.245 31.823 -0.000 0.000 0.993 17 V HN 0.541 nan 8.190 nan 0.000 0.477 18 E N 3.935 124.135 120.200 -0.000 0.000 2.165 18 E HA 0.450 4.800 4.350 0.000 0.000 0.266 18 E C -0.934 175.667 176.600 0.001 0.000 0.889 18 E CA -0.704 55.697 56.400 0.000 0.000 0.756 18 E CB 2.344 32.044 29.700 0.000 0.000 1.131 18 E HN 0.438 nan 8.360 nan 0.000 0.411 19 V N 2.291 122.206 119.914 0.001 0.000 2.686 19 V HA 0.482 4.602 4.120 0.000 0.000 0.295 19 V C 0.280 176.375 176.094 0.002 0.000 1.055 19 V CA 0.045 62.346 62.300 0.002 0.000 1.050 19 V CB 1.170 32.995 31.823 0.003 0.000 0.984 19 V HN 0.829 nan 8.190 nan 0.000 0.482 20 A N 5.431 128.253 122.820 0.002 0.000 2.486 20 A HA 0.864 5.184 4.320 0.000 0.000 0.289 20 A C -2.136 175.450 177.584 0.003 0.000 1.176 20 A CA -1.385 50.653 52.037 0.002 0.000 0.757 20 A CB 1.043 20.044 19.000 0.001 0.000 1.337 20 A HN 0.591 nan 8.150 nan 0.000 0.423 21 P HA -0.083 nan 4.420 nan 0.000 0.205 21 P C 1.200 178.502 177.300 0.003 0.000 1.164 21 P CA 2.219 65.321 63.100 0.004 0.000 0.938 21 P CB 0.058 31.760 31.700 0.003 0.000 0.777 22 G N -1.325 107.476 108.800 0.002 0.000 3.523 22 G HA2 0.156 4.116 3.960 0.000 0.000 0.270 22 G HA3 0.156 4.116 3.960 0.000 0.000 0.270 22 G C 0.271 175.170 174.900 -0.001 0.000 1.134 22 G CA -0.202 44.899 45.100 0.001 0.000 0.825 22 G HN 0.237 nan 8.290 nan 0.000 0.534 23 R N -1.717 118.783 120.500 -0.000 0.000 2.747 23 R HA 0.630 4.970 4.340 0.000 0.000 0.272 23 R C -2.282 174.018 176.300 -0.001 0.000 1.032 23 R CA -0.693 55.406 56.100 -0.001 0.000 0.896 23 R CB 0.874 31.174 30.300 -0.001 0.000 1.253 23 R HN -0.050 nan 8.270 nan 0.000 0.461 24 V N 1.107 121.021 119.914 -0.001 0.000 2.623 24 V HA 0.409 4.529 4.120 0.000 0.000 0.304 24 V C -0.685 175.409 176.094 0.001 0.000 1.054 24 V CA -0.926 61.374 62.300 -0.000 0.000 0.882 24 V CB 2.218 34.040 31.823 -0.002 0.000 1.002 24 V HN 0.598 nan 8.190 nan 0.000 0.424 25 K N 4.030 124.431 120.400 0.001 0.000 2.299 25 K HA 0.601 4.921 4.320 0.000 0.000 0.268 25 K C -0.821 175.780 176.600 0.001 0.000 1.075 25 K CA -0.436 55.852 56.287 0.002 0.000 0.936 25 K CB 1.757 34.258 32.500 0.001 0.000 1.228 25 K HN 0.434 nan 8.250 nan 0.000 0.454 26 V N 3.465 123.381 119.914 0.003 0.000 2.567 26 V HA 0.283 4.403 4.120 0.000 0.000 0.289 26 V C 0.070 176.164 176.094 -0.000 0.000 1.049 26 V CA -0.584 61.717 62.300 0.002 0.000 0.969 26 V CB 1.152 32.978 31.823 0.005 0.000 0.995 26 V HN 0.658 nan 8.190 nan 0.000 0.471 27 K N 2.076 122.474 120.400 -0.003 0.000 2.395 27 K HA 0.889 5.209 4.320 0.000 0.000 0.247 27 K C -0.078 176.515 176.600 -0.010 0.000 0.973 27 K CA -0.626 55.658 56.287 -0.006 0.000 0.828 27 K CB 2.580 35.077 32.500 -0.006 0.000 1.272 27 K HN 0.939 nan 8.250 nan 0.000 0.439 28 G N 0.207 108.998 108.800 -0.014 0.000 2.430 28 G HA2 0.233 4.193 3.960 0.000 0.000 0.300 28 G HA3 0.233 4.193 3.960 0.000 0.000 0.300 28 G C -2.590 172.298 174.900 -0.021 0.000 1.330 28 G CA -0.813 44.276 45.100 -0.019 0.000 0.813 28 G HN 0.263 nan 8.290 nan 0.000 0.487 29 P HA -0.071 nan 4.420 nan 0.000 0.216 29 P C 1.691 178.975 177.300 -0.026 0.000 1.150 29 P CA 1.225 64.311 63.100 -0.025 0.000 0.843 29 P CB 0.257 31.940 31.700 -0.028 0.000 0.787 30 K N -1.189 119.191 120.400 -0.033 0.000 2.155 30 K HA 0.200 4.520 4.320 0.000 0.000 0.203 30 K C 1.431 178.017 176.600 -0.024 0.000 1.052 30 K CA 1.154 57.421 56.287 -0.033 0.000 0.948 30 K CB -0.552 31.920 32.500 -0.047 0.000 0.728 30 K HN 0.305 nan 8.250 nan 0.000 0.448 31 G N 0.542 109.330 108.800 -0.020 0.000 2.357 31 G HA2 -0.069 3.891 3.960 0.000 0.000 0.289 31 G HA3 -0.069 3.891 3.960 0.000 0.000 0.289 31 G C -1.756 173.138 174.900 -0.009 0.000 1.302 31 G CA -0.777 44.315 45.100 -0.013 0.000 0.936 31 G HN 0.038 nan 8.290 nan 0.000 0.513 32 E N -0.784 119.412 120.200 -0.006 0.000 2.242 32 E HA 0.734 5.084 4.350 0.000 0.000 0.275 32 E C -0.832 175.769 176.600 0.002 0.000 1.002 32 E CA -0.730 55.668 56.400 -0.002 0.000 0.841 32 E CB 1.088 30.787 29.700 -0.002 0.000 1.109 32 E HN 0.481 nan 8.360 nan 0.000 0.394 33 L N 3.105 124.331 121.223 0.006 0.000 2.543 33 L HA 0.292 4.632 4.340 0.000 0.000 0.265 33 L C -0.473 176.403 176.870 0.010 0.000 0.945 33 L CA -0.890 53.956 54.840 0.011 0.000 0.869 33 L CB 2.042 44.114 42.059 0.022 0.000 1.294 33 L HN 0.553 nan 8.230 nan 0.000 0.405 34 E N 1.974 122.179 120.200 0.008 0.000 2.390 34 E HA 0.401 4.751 4.350 0.000 0.000 0.261 34 E C -0.940 175.664 176.600 0.007 0.000 1.076 34 E CA -0.139 56.264 56.400 0.006 0.000 0.905 34 E CB 2.300 32.002 29.700 0.003 0.000 0.984 34 E HN 0.215 nan 8.360 nan 0.000 0.427 35 V N 4.702 124.618 119.914 0.005 0.000 2.555 35 V HA 0.144 4.264 4.120 0.000 0.000 0.283 35 V C -2.374 173.720 176.094 -0.002 0.000 1.020 35 V CA -1.510 60.791 62.300 0.003 0.000 0.883 35 V CB 1.868 33.694 31.823 0.005 0.000 1.030 35 V HN 0.510 nan 8.190 nan 0.000 0.448 36 P HA 0.067 nan 4.420 nan 0.000 0.258 36 P C -0.171 177.125 177.300 -0.008 0.000 1.214 36 P CA 0.492 63.589 63.100 -0.005 0.000 0.872 36 P CB 0.690 32.386 31.700 -0.006 0.000 0.890 37 V N 3.550 123.459 119.914 -0.007 0.000 2.686 37 V HA 0.111 4.231 4.120 0.000 0.000 0.295 37 V C 1.115 177.203 176.094 -0.009 0.000 1.057 37 V CA -0.289 62.005 62.300 -0.010 0.000 1.012 37 V CB 1.111 32.929 31.823 -0.008 0.000 1.006 37 V HN 0.479 nan 8.190 nan 0.000 0.477 38 S N 5.166 120.859 115.700 -0.012 0.000 2.569 38 S HA 0.094 4.564 4.470 0.000 0.000 0.274 38 S C -1.451 173.147 174.600 -0.004 0.000 1.353 38 S CA -0.456 57.738 58.200 -0.011 0.000 1.023 38 S CB 0.562 63.754 63.200 -0.014 0.000 0.876 38 S HN 0.721 nan 8.310 nan 0.000 0.540 39 P HA -0.054 nan 4.420 nan 0.000 0.213 39 P C 0.502 177.810 177.300 0.013 0.000 1.169 39 P CA 0.775 63.876 63.100 0.003 0.000 0.885 39 P CB -0.103 31.597 31.700 -0.000 0.000 0.779 40 E N 0.061 120.271 120.200 0.017 0.000 2.424 40 E HA 0.130 4.480 4.350 0.000 0.000 0.237 40 E C -0.171 176.464 176.600 0.057 0.000 1.381 40 E CA 0.051 56.475 56.400 0.041 0.000 1.587 40 E CB -0.722 29.012 29.700 0.057 0.000 1.398 40 E HN 0.112 nan 8.360 nan 0.000 0.439 41 M N 1.271 120.896 119.600 0.042 0.000 2.464 41 M HA 0.414 4.894 4.480 0.000 0.000 0.308 41 M C -0.388 175.936 176.300 0.040 0.000 1.127 41 M CA -0.872 54.459 55.300 0.051 0.000 0.913 41 M CB 1.913 34.533 32.600 0.033 0.000 1.689 41 M HN 0.003 nan 8.290 nan 0.000 0.445 42 R N 2.223 122.753 120.500 0.050 0.000 2.204 42 R HA 0.384 4.724 4.340 0.000 0.000 0.341 42 R C -0.401 175.916 176.300 0.029 0.000 1.035 42 R CA -0.394 55.729 56.100 0.038 0.000 0.887 42 R CB 0.067 30.393 30.300 0.043 0.000 1.114 42 R HN 0.620 nan 8.270 nan 0.000 0.473 43 V N 1.970 121.894 119.914 0.016 0.000 2.153 43 V HA 0.195 4.316 4.120 0.000 0.000 0.250 43 V C 0.796 176.896 176.094 0.010 0.000 1.334 43 V CA -0.856 61.448 62.300 0.008 0.000 1.249 43 V CB 0.029 31.853 31.823 0.001 0.000 1.371 43 V HN 0.192 nan 8.190 nan 0.000 0.498 44 V N 3.613 123.536 119.914 0.015 0.000 2.924 44 V HA 0.199 4.319 4.120 0.000 0.000 0.305 44 V C 0.787 176.887 176.094 0.010 0.000 1.073 44 V CA -0.236 62.073 62.300 0.015 0.000 1.098 44 V CB 1.476 33.312 31.823 0.021 0.000 1.000 44 V HN 0.613 nan 8.190 nan 0.000 0.484 45 V N 2.293 122.212 119.914 0.009 0.000 2.572 45 V HA 0.237 4.357 4.120 0.000 0.000 0.274 45 V C 0.087 176.185 176.094 0.007 0.000 1.075 45 V CA -0.542 61.762 62.300 0.007 0.000 1.237 45 V CB -0.010 31.816 31.823 0.005 0.000 1.517 45 V HN 0.853 nan 8.190 nan 0.000 0.616 46 E N 2.134 122.339 120.200 0.009 0.000 2.417 46 E HA 0.173 4.523 4.350 0.000 0.000 0.261 46 E C 0.668 177.272 176.600 0.007 0.000 1.000 46 E CA 0.287 56.693 56.400 0.009 0.000 0.919 46 E CB 0.654 30.361 29.700 0.012 0.000 0.955 46 E HN 0.730 nan 8.360 nan 0.000 0.455 47 E N 0.984 121.188 120.200 0.006 0.000 3.509 47 E HA -0.286 4.064 4.350 0.000 0.000 0.270 47 E C 1.112 177.714 176.600 0.004 0.000 1.485 47 E CA 0.929 57.332 56.400 0.005 0.000 2.150 47 E CB -1.153 28.550 29.700 0.005 0.000 2.030 47 E HN 0.679 nan 8.360 nan 0.000 0.478 48 G N 0.324 109.125 108.800 0.003 0.000 2.650 48 G HA2 0.170 4.130 3.960 0.000 0.000 0.214 48 G HA3 0.170 4.130 3.960 0.000 0.000 0.214 48 G C 0.805 175.706 174.900 0.002 0.000 1.136 48 G CA 0.958 46.059 45.100 0.002 0.000 0.789 48 G HN 0.386 nan 8.290 nan 0.000 0.536 49 V N -2.350 117.566 119.914 0.004 0.000 3.613 49 V HA 0.804 4.924 4.120 0.000 0.000 0.283 49 V C -0.144 175.953 176.094 0.005 0.000 1.052 49 V CA -1.044 61.258 62.300 0.004 0.000 0.937 49 V CB 1.445 33.272 31.823 0.006 0.000 1.241 49 V HN -0.088 nan 8.190 nan 0.000 0.429 50 V N 0.728 120.645 119.914 0.005 0.000 2.808 50 V HA 0.657 4.777 4.120 0.000 0.000 0.308 50 V C -0.309 175.789 176.094 0.006 0.000 1.099 50 V CA -0.643 61.660 62.300 0.004 0.000 0.920 50 V CB 1.968 33.791 31.823 -0.000 0.000 1.014 50 V HN 1.021 nan 8.190 nan 0.000 0.425 51 R N 2.177 122.683 120.500 0.010 0.000 2.912 51 R HA 0.967 5.307 4.340 0.000 0.000 0.262 51 R C -1.754 174.557 176.300 0.018 0.000 1.057 51 R CA -0.947 55.164 56.100 0.020 0.000 0.981 51 R CB 2.590 32.911 30.300 0.034 0.000 1.201 51 R HN 0.423 nan 8.270 nan 0.000 0.484 52 V N 0.827 120.763 119.914 0.036 0.000 2.969 52 V HA 0.315 4.435 4.120 0.000 0.000 0.304 52 V C -1.203 175.004 176.094 0.187 0.000 1.192 52 V CA -0.813 61.513 62.300 0.042 0.000 0.962 52 V CB 2.553 34.337 31.823 -0.064 0.000 1.045 52 V HN 0.762 nan 8.190 nan 0.000 0.428 53 E N 2.588 122.899 120.200 0.185 0.000 2.343 53 E HA 0.614 4.964 4.350 0.000 0.000 0.270 53 E C -1.148 175.576 176.600 0.208 0.000 0.895 53 E CA -1.090 55.441 56.400 0.217 0.000 0.767 53 E CB 2.920 32.678 29.700 0.096 0.000 1.248 53 E HN 0.729 nan 8.360 nan 0.000 0.440 54 R N 1.144 121.738 120.500 0.157 0.000 2.536 54 R HA 0.414 4.754 4.340 0.000 0.000 0.279 54 R C -1.932 174.407 176.300 0.066 0.000 1.001 54 R CA -1.563 54.620 56.100 0.137 0.000 1.027 54 R CB 0.555 30.934 30.300 0.132 0.000 1.096 54 R HN 0.265 nan 8.270 nan 0.000 0.502 55 P HA -0.093 nan 4.420 nan 0.000 0.230 55 P C -0.130 177.132 177.300 -0.064 0.000 1.158 55 P CA 0.795 63.913 63.100 0.031 0.000 0.769 55 P CB 0.320 32.072 31.700 0.087 0.000 0.807 56 S N -1.789 113.833 115.700 -0.131 0.000 3.725 56 S HA 0.322 4.792 4.470 0.000 0.000 0.307 56 S C -1.052 173.447 174.600 -0.169 0.000 1.149 56 S CA -0.456 57.621 58.200 -0.206 0.000 1.207 56 S CB 0.489 63.463 63.200 -0.377 0.000 1.611 56 S HN -0.124 nan 8.310 nan 0.000 0.592 57 D N 0.953 121.240 120.400 -0.188 0.000 3.007 57 D HA 0.359 4.999 4.640 0.000 0.000 0.363 57 D C -0.741 175.517 176.300 -0.071 0.000 1.474 57 D CA -0.101 53.839 54.000 -0.099 0.000 0.767 57 D CB 0.214 40.969 40.800 -0.075 0.000 1.227 57 D HN 0.511 nan 8.370 nan 0.000 0.471 58 E N -0.283 119.868 120.200 -0.082 0.000 2.292 58 E HA 0.346 4.696 4.350 0.000 0.000 0.258 58 E C 0.913 177.590 176.600 0.129 0.000 1.115 58 E CA -0.763 55.663 56.400 0.042 0.000 0.929 58 E CB 1.569 31.336 29.700 0.111 0.000 1.161 58 E HN -0.172 nan 8.360 nan 0.000 0.453 59 R N 0.904 121.468 120.500 0.107 0.000 2.070 59 R HA -0.105 4.235 4.340 0.000 0.000 0.233 59 R C 2.054 178.403 176.300 0.081 0.000 1.137 59 R CA 1.814 57.959 56.100 0.075 0.000 0.945 59 R CB -0.129 30.200 30.300 0.048 0.000 0.845 59 R HN 0.426 nan 8.270 nan 0.000 0.430 60 R N -1.347 119.202 120.500 0.081 0.000 2.096 60 R HA -0.112 4.228 4.340 0.000 0.000 0.235 60 R C 2.190 178.474 176.300 -0.028 0.000 1.127 60 R CA 1.726 57.825 56.100 -0.003 0.000 0.968 60 R CB -0.431 29.825 30.300 -0.074 0.000 0.861 60 R HN 0.444 nan 8.270 nan 0.000 0.440 61 H N 0.423 119.504 119.070 0.019 0.000 2.387 61 H HA -0.040 4.516 4.556 0.000 0.000 0.299 61 H C 1.865 177.220 175.328 0.045 0.000 1.090 61 H CA 1.336 57.402 56.048 0.029 0.000 1.332 61 H CB 0.069 29.841 29.762 0.018 0.000 1.386 61 H HN 0.087 nan 8.280 nan 0.000 0.516 62 K N 0.074 120.565 120.400 0.151 0.000 2.057 62 K HA -0.096 4.224 4.320 0.000 0.000 0.207 62 K C 2.306 178.964 176.600 0.097 0.000 1.049 62 K CA 1.513 57.859 56.287 0.098 0.000 0.931 62 K CB 0.014 32.550 32.500 0.059 0.000 0.714 62 K HN 0.143 nan 8.250 nan 0.000 0.440 63 S N 1.433 117.172 115.700 0.065 0.000 2.383 63 S HA -0.052 4.418 4.470 0.000 0.000 0.227 63 S C 1.924 176.549 174.600 0.042 0.000 1.026 63 S CA 0.937 59.162 58.200 0.042 0.000 0.981 63 S CB -0.163 63.047 63.200 0.016 0.000 0.818 63 S HN 0.190 nan 8.310 nan 0.000 0.472 64 L N 0.619 121.866 121.223 0.040 0.000 2.093 64 L HA -0.110 4.230 4.340 0.000 0.000 0.208 64 L C 2.632 179.537 176.870 0.059 0.000 1.085 64 L CA 1.274 56.130 54.840 0.026 0.000 0.755 64 L CB -0.628 41.427 42.059 -0.007 0.000 0.904 64 L HN 0.457 nan 8.230 nan 0.000 0.435 65 H N 0.377 119.459 119.070 0.020 0.000 2.276 65 H HA -0.118 4.438 4.556 0.000 0.000 0.301 65 H C 2.048 177.385 175.328 0.015 0.000 1.073 65 H CA 1.840 57.902 56.048 0.023 0.000 1.311 65 H CB 0.018 29.800 29.762 0.034 0.000 1.379 65 H HN 0.289 nan 8.280 nan 0.000 0.494 66 G N 1.363 110.246 108.800 0.138 0.000 2.432 66 G HA2 -0.229 3.731 3.960 0.000 0.000 0.219 66 G HA3 -0.229 3.731 3.960 0.000 0.000 0.219 66 G C 1.845 176.739 174.900 -0.009 0.000 1.135 66 G CA 0.800 45.941 45.100 0.068 0.000 0.767 66 G HN 0.383 nan 8.290 nan 0.000 0.550 67 L N 1.688 122.906 121.223 -0.008 0.000 1.961 67 L HA -0.060 4.280 4.340 0.000 0.000 0.210 67 L C 3.199 180.042 176.870 -0.044 0.000 1.072 67 L CA 3.050 57.877 54.840 -0.021 0.000 0.749 67 L CB -1.319 40.731 42.059 -0.014 0.000 0.889 67 L HN 0.343 nan 8.230 nan 0.000 0.432 68 T N -2.684 111.831 114.554 -0.066 0.000 2.833 68 T HA -0.265 4.085 4.350 0.000 0.000 0.269 68 T C 2.066 176.701 174.700 -0.107 0.000 1.054 68 T CA 1.366 63.419 62.100 -0.079 0.000 1.135 68 T CB -0.623 68.194 68.868 -0.085 0.000 0.869 68 T HN 0.406 nan 8.240 nan 0.000 0.466 69 R N 0.969 121.367 120.500 -0.168 0.000 2.117 69 R HA -0.114 4.226 4.340 0.000 0.000 0.243 69 R C 2.160 178.416 176.300 -0.072 0.000 1.143 69 R CA 2.060 58.058 56.100 -0.171 0.000 0.968 69 R CB -0.577 29.605 30.300 -0.197 0.000 0.863 69 R HN 0.474 nan 8.270 nan 0.000 0.444 70 T N 0.612 115.138 114.554 -0.046 0.000 3.010 70 T HA -0.014 4.336 4.350 0.000 0.000 0.252 70 T C 1.437 176.130 174.700 -0.012 0.000 1.047 70 T CA 0.417 62.506 62.100 -0.018 0.000 1.140 70 T CB -0.064 68.797 68.868 -0.010 0.000 0.885 70 T HN 0.102 nan 8.240 nan 0.000 0.464 71 L N 1.648 122.857 121.223 -0.023 0.000 2.131 71 L HA 0.012 4.352 4.340 0.000 0.000 0.210 71 L C 1.808 178.675 176.870 -0.005 0.000 1.092 71 L CA 1.491 56.322 54.840 -0.015 0.000 0.759 71 L CB -0.687 41.359 42.059 -0.022 0.000 0.903 71 L HN 0.158 nan 8.230 nan 0.000 0.435 72 I N -0.346 120.215 120.570 -0.015 0.000 2.406 72 I HA -0.085 4.085 4.170 0.000 0.000 0.249 72 I C 2.595 178.717 176.117 0.008 0.000 1.122 72 I CA 1.161 62.456 61.300 -0.008 0.000 1.431 72 I CB -1.956 36.029 38.000 -0.024 0.000 1.087 72 I HN 0.295 nan 8.210 nan 0.000 0.424 73 A N 1.332 124.157 122.820 0.009 0.000 2.019 73 A HA -0.192 4.128 4.320 0.000 0.000 0.219 73 A C 2.009 179.629 177.584 0.061 0.000 1.164 73 A CA 1.563 53.616 52.037 0.026 0.000 0.644 73 A CB -0.621 18.392 19.000 0.021 0.000 0.805 73 A HN 0.413 nan 8.150 nan 0.000 0.449 74 N N 0.651 119.394 118.700 0.071 0.000 2.171 74 N HA -0.036 4.704 4.740 0.000 0.000 0.184 74 N C 1.836 177.439 175.510 0.154 0.000 1.021 74 N CA 1.494 54.628 53.050 0.140 0.000 0.854 74 N CB -0.645 37.887 38.487 0.076 0.000 0.994 74 N HN 0.437 nan 8.380 nan 0.000 0.426 75 A N 0.747 123.616 122.820 0.082 0.000 1.972 75 A HA -0.077 4.243 4.320 0.000 0.000 0.219 75 A C 2.400 180.009 177.584 0.042 0.000 1.169 75 A CA 1.246 53.319 52.037 0.061 0.000 0.635 75 A CB -0.682 18.337 19.000 0.032 0.000 0.810 75 A HN 0.098 nan 8.150 nan 0.000 0.446 76 V N 0.368 120.302 119.914 0.033 0.000 2.229 76 V HA -0.207 3.913 4.120 0.000 0.000 0.243 76 V C 2.474 178.560 176.094 -0.015 0.000 1.042 76 V CA 2.022 64.326 62.300 0.008 0.000 1.000 76 V CB -0.627 31.201 31.823 0.008 0.000 0.637 76 V HN 0.398 nan 8.190 nan 0.000 0.446 77 K N 0.724 121.123 120.400 -0.002 0.000 2.152 77 K HA -0.140 4.180 4.320 0.000 0.000 0.206 77 K C 2.185 178.620 176.600 -0.275 0.000 1.048 77 K CA 1.556 57.792 56.287 -0.084 0.000 0.933 77 K CB -1.121 31.383 32.500 0.007 0.000 0.721 77 K HN 0.568 nan 8.250 nan 0.000 0.447 78 G N 1.221 109.932 108.800 -0.148 0.000 2.421 78 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 78 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 78 G C 1.516 176.318 174.900 -0.163 0.000 1.171 78 G CA 1.282 46.267 45.100 -0.192 0.000 0.775 78 G HN 0.286 nan 8.290 nan 0.000 0.543 79 V N -1.778 118.089 119.914 -0.078 0.000 3.541 79 V HA 0.187 4.307 4.120 0.000 0.000 0.267 79 V C 2.131 178.178 176.094 -0.079 0.000 1.213 79 V CA 1.424 63.688 62.300 -0.061 0.000 1.149 79 V CB 0.179 31.985 31.823 -0.028 0.000 0.822 79 V HN 0.199 nan 8.190 nan 0.000 0.462 80 S N 1.430 117.065 115.700 -0.109 0.000 2.310 80 S HA 0.072 4.543 4.470 0.000 0.000 0.176 80 S C 1.598 176.128 174.600 -0.118 0.000 1.002 80 S CA 1.029 59.172 58.200 -0.097 0.000 1.105 80 S CB -0.257 62.891 63.200 -0.086 0.000 0.852 80 S HN 0.682 nan 8.310 nan 0.000 0.475 81 E N 0.675 120.781 120.200 -0.156 0.000 2.478 81 E HA 0.329 4.679 4.350 0.000 0.000 0.194 81 E C 0.778 177.261 176.600 -0.194 0.000 1.045 81 E CA 0.175 56.489 56.400 -0.143 0.000 0.868 81 E CB 0.028 29.660 29.700 -0.113 0.000 0.885 81 E HN 0.552 nan 8.360 nan 0.000 0.505 82 G N 0.691 109.298 108.800 -0.322 0.000 2.819 82 G HA2 -0.282 3.678 3.960 0.000 0.000 0.682 82 G HA3 -0.282 3.678 3.960 0.000 0.000 0.682 82 G C -0.892 173.752 174.900 -0.426 0.000 1.481 82 G CA -0.619 44.267 45.100 -0.355 0.000 0.904 82 G HN 0.197 nan 8.290 nan 0.000 0.563 83 Y N 0.168 120.472 120.300 0.008 0.000 2.528 83 Y HA 0.723 5.273 4.550 0.000 0.000 0.335 83 Y C 0.844 176.757 175.900 0.021 0.000 1.093 83 Y CA 0.042 58.152 58.100 0.017 0.000 1.134 83 Y CB 2.680 41.152 38.460 0.020 0.000 1.253 83 Y HN 1.304 nan 8.280 nan 0.000 0.478 84 S N 1.467 117.291 115.700 0.207 0.000 2.582 84 S HA 0.429 4.899 4.470 0.000 0.000 0.296 84 S C -1.810 172.864 174.600 0.122 0.000 1.118 84 S CA -1.255 57.025 58.200 0.133 0.000 0.947 84 S CB 1.076 64.329 63.200 0.089 0.000 1.131 84 S HN 0.417 nan 8.310 nan 0.000 0.453 85 K N 2.292 122.760 120.400 0.113 0.000 2.156 85 K HA 0.533 4.853 4.320 0.000 0.000 0.250 85 K C 0.224 176.871 176.600 0.079 0.000 0.955 85 K CA -0.558 55.794 56.287 0.108 0.000 0.855 85 K CB 1.523 34.099 32.500 0.126 0.000 1.101 85 K HN 0.904 nan 8.250 nan 0.000 0.434 86 E N 2.461 122.708 120.200 0.080 0.000 2.280 86 E HA 0.406 4.756 4.350 0.000 0.000 0.261 86 E C -0.763 175.853 176.600 0.026 0.000 1.088 86 E CA -0.633 55.802 56.400 0.058 0.000 0.915 86 E CB 0.984 30.723 29.700 0.066 0.000 1.141 86 E HN 0.396 nan 8.360 nan 0.000 0.433 87 L N 1.621 122.855 121.223 0.019 0.000 2.596 87 L HA 0.231 4.571 4.340 0.000 0.000 0.265 87 L C -0.710 176.186 176.870 0.044 0.000 0.962 87 L CA -0.746 54.093 54.840 -0.002 0.000 0.891 87 L CB 1.478 43.502 42.059 -0.058 0.000 1.248 87 L HN 0.351 nan 8.230 nan 0.000 0.410 88 L N 3.800 125.079 121.223 0.093 0.000 2.439 88 L HA 0.520 4.860 4.340 0.000 0.000 0.261 88 L C 0.004 176.971 176.870 0.161 0.000 1.153 88 L CA -0.126 54.778 54.840 0.106 0.000 0.808 88 L CB 1.490 43.599 42.059 0.083 0.000 1.126 88 L HN 0.484 nan 8.230 nan 0.000 0.460 89 I N 2.227 122.875 120.570 0.131 0.000 2.534 89 I HA 0.243 4.413 4.170 0.000 0.000 0.286 89 I C -0.326 175.862 176.117 0.119 0.000 1.094 89 I CA -0.797 60.600 61.300 0.161 0.000 1.055 89 I CB 1.899 39.981 38.000 0.136 0.000 1.225 89 I HN 0.401 nan 8.210 nan 0.000 0.435 90 K N 3.775 124.250 120.400 0.125 0.000 2.123 90 K HA 0.896 5.216 4.320 0.000 0.000 0.248 90 K C 0.140 176.673 176.600 -0.112 0.000 0.969 90 K CA -0.473 55.822 56.287 0.014 0.000 0.882 90 K CB 1.931 34.428 32.500 -0.006 0.000 1.080 90 K HN 0.872 nan 8.250 nan 0.000 0.441 91 G N 0.464 109.205 108.800 -0.098 0.000 2.515 91 G HA2 -0.122 3.838 3.960 0.000 0.000 0.686 91 G HA3 -0.122 3.838 3.960 0.000 0.000 0.686 91 G C 0.283 175.256 174.900 0.121 0.000 1.274 91 G CA -0.599 44.428 45.100 -0.121 0.000 0.874 91 G HN 0.294 nan 8.290 nan 0.000 0.631 92 I N 1.490 122.170 120.570 0.183 0.000 2.102 92 I HA 0.173 4.343 4.170 0.000 0.000 0.228 92 I C 3.085 179.307 176.117 0.174 0.000 1.057 92 I CA 2.261 63.649 61.300 0.146 0.000 1.334 92 I CB -0.874 37.186 38.000 0.100 0.000 1.096 92 I HN 0.878 nan 8.210 nan 0.000 0.396 93 G N -0.576 108.323 108.800 0.165 0.000 2.498 93 G HA2 -0.203 3.757 3.960 0.000 0.000 0.219 93 G HA3 -0.203 3.757 3.960 0.000 0.000 0.219 93 G C 0.237 175.160 174.900 0.039 0.000 1.119 93 G CA 0.151 45.282 45.100 0.052 0.000 0.766 93 G HN 0.237 nan 8.290 nan 0.000 0.552 94 Y N 1.497 121.811 120.300 0.023 0.000 2.713 94 Y HA 0.305 4.855 4.550 0.000 0.000 0.341 94 Y C 1.182 177.101 175.900 0.031 0.000 1.167 94 Y CA 0.084 58.206 58.100 0.036 0.000 1.503 94 Y CB 0.073 38.564 38.460 0.053 0.000 1.199 94 Y HN 0.412 nan 8.280 nan 0.000 0.525 95 R N 1.262 121.829 120.500 0.112 0.000 2.907 95 R HA 0.968 5.308 4.340 0.000 0.000 0.266 95 R C -2.006 174.315 176.300 0.035 0.000 1.031 95 R CA -1.290 54.853 56.100 0.072 0.000 0.904 95 R CB 1.138 31.466 30.300 0.046 0.000 1.358 95 R HN 0.467 nan 8.270 nan 0.000 0.438 96 A N 0.909 123.739 122.820 0.016 0.000 2.491 96 A HA 0.593 4.913 4.320 0.000 0.000 0.293 96 A C -1.333 176.243 177.584 -0.012 0.000 1.047 96 A CA -0.810 51.221 52.037 -0.009 0.000 0.735 96 A CB 1.733 20.721 19.000 -0.020 0.000 1.281 96 A HN 0.585 nan 8.150 nan 0.000 0.398 97 R N 1.550 122.037 120.500 -0.022 0.000 2.295 97 R HA 0.431 4.771 4.340 0.000 0.000 0.324 97 R C -0.886 175.404 176.300 -0.017 0.000 0.968 97 R CA -0.857 55.234 56.100 -0.014 0.000 0.837 97 R CB 1.682 31.973 30.300 -0.014 0.000 1.133 97 R HN 0.659 nan 8.270 nan 0.000 0.450 98 L N 4.259 125.482 121.223 -0.001 0.000 2.410 98 L HA 0.159 4.499 4.340 0.000 0.000 0.273 98 L C -0.735 176.147 176.870 0.020 0.000 1.152 98 L CA 0.340 55.189 54.840 0.015 0.000 0.855 98 L CB 1.255 43.338 42.059 0.040 0.000 1.129 98 L HN 0.331 nan 8.230 nan 0.000 0.463 99 V N 7.261 127.192 119.914 0.029 0.000 2.327 99 V HA 0.605 4.725 4.120 0.000 0.000 0.272 99 V C 0.868 176.990 176.094 0.046 0.000 1.019 99 V CA 0.181 62.498 62.300 0.027 0.000 0.814 99 V CB -0.032 31.799 31.823 0.012 0.000 1.040 99 V HN 1.177 nan 8.190 nan 0.000 0.440 100 G N 6.202 115.028 108.800 0.044 0.000 2.634 100 G HA2 -0.383 3.577 3.960 0.000 0.000 0.318 100 G HA3 -0.383 3.577 3.960 0.000 0.000 0.318 100 G C 0.900 175.843 174.900 0.072 0.000 1.207 100 G CA 1.249 46.376 45.100 0.046 0.000 0.987 100 G HN 0.671 nan 8.290 nan 0.000 0.547 101 R N 0.957 121.502 120.500 0.074 0.000 2.052 101 R HA 0.612 4.952 4.340 0.000 0.000 0.226 101 R C 2.092 178.535 176.300 0.238 0.000 1.145 101 R CA 1.554 57.712 56.100 0.096 0.000 0.952 101 R CB -1.089 29.240 30.300 0.049 0.000 0.847 101 R HN 1.111 nan 8.270 nan 0.000 0.431 102 A N 2.163 125.104 122.820 0.201 0.000 2.310 102 A HA 0.531 4.851 4.320 0.000 0.000 0.260 102 A C -0.052 177.604 177.584 0.121 0.000 1.112 102 A CA -0.406 51.768 52.037 0.229 0.000 0.804 102 A CB 0.029 19.098 19.000 0.115 0.000 1.081 102 A HN 0.419 nan 8.150 nan 0.000 0.499 103 L N -1.648 119.552 121.223 -0.039 0.000 2.439 103 L HA 0.680 5.020 4.340 0.000 0.000 0.270 103 L C -0.431 176.371 176.870 -0.114 0.000 0.972 103 L CA -0.693 54.083 54.840 -0.106 0.000 0.836 103 L CB 1.775 43.697 42.059 -0.229 0.000 1.255 103 L HN 0.718 nan 8.230 nan 0.000 0.404 104 E N 6.288 126.445 120.200 -0.071 0.000 2.197 104 E HA 0.499 4.849 4.350 0.000 0.000 0.281 104 E C -1.676 174.883 176.600 -0.068 0.000 0.995 104 E CA -0.644 55.714 56.400 -0.071 0.000 0.808 104 E CB 1.764 31.428 29.700 -0.060 0.000 1.093 104 E HN 0.759 nan 8.360 nan 0.000 0.394 105 L N 2.062 123.245 121.223 -0.067 0.000 2.491 105 L HA 0.335 4.675 4.340 0.000 0.000 0.267 105 L C -0.114 176.736 176.870 -0.033 0.000 0.971 105 L CA -0.931 53.881 54.840 -0.046 0.000 0.857 105 L CB 0.133 42.167 42.059 -0.042 0.000 1.226 105 L HN 0.469 nan 8.230 nan 0.000 0.408 106 T N -0.071 114.459 114.554 -0.040 0.000 2.834 106 T HA 0.474 4.824 4.350 0.000 0.000 0.298 106 T C 0.674 175.318 174.700 -0.092 0.000 0.966 106 T CA -0.171 61.902 62.100 -0.046 0.000 1.141 106 T CB 1.229 70.058 68.868 -0.065 0.000 0.905 106 T HN 0.925 nan 8.240 nan 0.000 0.535 107 V N -0.419 119.439 119.914 -0.093 0.000 2.965 107 V HA 0.729 4.849 4.120 0.000 0.000 0.403 107 V C 0.938 176.634 176.094 -0.663 0.000 1.393 107 V CA -0.339 61.738 62.300 -0.371 0.000 1.554 107 V CB -0.294 31.568 31.823 0.064 0.000 1.360 107 V HN 1.503 nan 8.190 nan 0.000 0.657 108 G N 0.437 108.847 108.800 -0.649 0.000 2.141 108 G HA2 -0.222 3.738 3.960 0.000 0.000 0.231 108 G HA3 -0.222 3.738 3.960 0.000 0.000 0.231 108 G C -0.434 174.109 174.900 -0.594 0.000 0.984 108 G CA 0.309 45.039 45.100 -0.617 0.000 0.660 108 G HN 0.662 nan 8.290 nan 0.000 0.525 109 F N 0.440 120.319 119.950 -0.119 0.000 2.538 109 F HA 0.566 5.093 4.527 -0.000 0.000 0.325 109 F C 1.659 177.442 175.800 -0.030 0.000 1.066 109 F CA -0.234 57.741 58.000 -0.042 0.000 0.946 109 F CB 1.786 40.779 39.000 -0.011 0.000 1.199 109 F HN 0.081 nan 8.300 nan 0.000 0.473 110 S N -0.368 115.443 115.700 0.185 0.000 2.399 110 S HA -0.192 4.278 4.470 0.000 0.000 0.231 110 S C 0.442 175.119 174.600 0.129 0.000 1.022 110 S CA 1.017 59.285 58.200 0.113 0.000 0.983 110 S CB -0.718 62.542 63.200 0.099 0.000 0.803 110 S HN 0.705 nan 8.310 nan 0.000 0.480 111 H N 3.938 123.054 119.070 0.077 0.000 2.519 111 H HA 0.471 5.027 4.556 0.000 0.000 0.316 111 H C -2.738 172.599 175.328 0.015 0.000 1.065 111 H CA -2.067 53.997 56.048 0.027 0.000 1.264 111 H CB 0.995 30.756 29.762 -0.000 0.000 1.413 111 H HN 0.108 nan 8.280 nan 0.000 0.465 112 P HA -0.040 nan 4.420 nan 0.000 0.267 112 P C -0.541 176.650 177.300 -0.183 0.000 1.209 112 P CA -0.136 62.832 63.100 -0.219 0.000 0.763 112 P CB 0.897 32.456 31.700 -0.236 0.000 0.816 113 V N 5.049 124.924 119.914 -0.067 0.000 2.439 113 V HA 0.013 4.133 4.120 0.000 0.000 0.271 113 V C 0.765 176.828 176.094 -0.052 0.000 1.040 113 V CA -0.187 62.088 62.300 -0.041 0.000 1.002 113 V CB 0.866 32.636 31.823 -0.089 0.000 1.000 113 V HN 0.274 nan 8.190 nan 0.000 0.477 114 V N 6.634 126.540 119.914 -0.014 0.000 2.364 114 V HA 0.265 4.385 4.120 0.000 0.000 0.272 114 V C 0.127 176.204 176.094 -0.028 0.000 1.036 114 V CA -0.398 61.890 62.300 -0.020 0.000 0.880 114 V CB 1.497 33.329 31.823 0.015 0.000 0.991 114 V HN 0.606 nan 8.190 nan 0.000 0.460 115 V N 5.164 125.041 119.914 -0.060 0.000 2.350 115 V HA 0.270 4.390 4.120 0.000 0.000 0.276 115 V C 0.456 176.564 176.094 0.023 0.000 1.028 115 V CA -0.556 61.704 62.300 -0.067 0.000 0.860 115 V CB 1.410 33.114 31.823 -0.199 0.000 0.990 115 V HN 0.974 nan 8.190 nan 0.000 0.453 116 E N 7.814 128.055 120.200 0.069 0.000 2.384 116 E HA 0.169 4.519 4.350 0.000 0.000 0.266 116 E C -2.352 174.404 176.600 0.260 0.000 1.012 116 E CA -1.411 55.064 56.400 0.125 0.000 0.901 116 E CB 1.132 30.876 29.700 0.074 0.000 0.967 116 E HN 0.426 nan 8.360 nan 0.000 0.435 117 P HA 0.278 nan 4.420 nan 0.000 0.291 117 P C -2.537 174.770 177.300 0.012 0.000 1.378 117 P CA -1.681 61.521 63.100 0.170 0.000 0.853 117 P CB 0.739 32.463 31.700 0.039 0.000 1.002 118 P HA 0.148 nan 4.420 nan 0.000 0.272 118 P C 0.035 177.301 177.300 -0.057 0.000 1.223 118 P CA -0.195 62.899 63.100 -0.010 0.000 0.784 118 P CB 1.118 32.826 31.700 0.013 0.000 0.923 119 E N 0.193 120.372 120.200 -0.036 0.000 2.413 119 E HA 0.228 4.578 4.350 0.000 0.000 0.263 119 E C 1.101 177.673 176.600 -0.045 0.000 1.015 119 E CA 0.713 57.088 56.400 -0.042 0.000 0.916 119 E CB -0.358 29.328 29.700 -0.024 0.000 0.947 119 E HN 0.773 nan 8.360 nan 0.000 0.440 120 G N 3.415 112.183 108.800 -0.053 0.000 2.234 120 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 120 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 120 G C -0.029 174.833 174.900 -0.063 0.000 0.987 120 G CA 0.381 45.455 45.100 -0.043 0.000 0.625 120 G HN 0.458 nan 8.290 nan 0.000 0.532 121 I N 1.385 121.886 120.570 -0.115 0.000 2.474 121 I HA 0.637 4.807 4.170 0.000 0.000 0.294 121 I C 0.269 176.169 176.117 -0.362 0.000 1.005 121 I CA -0.099 61.092 61.300 -0.182 0.000 1.113 121 I CB 2.421 40.325 38.000 -0.159 0.000 1.289 121 I HN 0.274 nan 8.210 nan 0.000 0.436 122 T N 2.328 116.657 114.554 -0.374 0.000 3.298 122 T HA 0.433 4.783 4.350 0.000 0.000 0.318 122 T C -0.300 174.206 174.700 -0.323 0.000 1.165 122 T CA -0.691 61.133 62.100 -0.459 0.000 1.557 122 T CB -0.705 68.036 68.868 -0.212 0.000 0.898 122 T HN 0.189 nan 8.240 nan 0.000 0.585 123 F N 0.025 119.981 119.950 0.010 0.000 2.626 123 F HA 0.633 5.160 4.527 0.000 0.000 0.354 123 F C 0.726 176.530 175.800 0.008 0.000 1.168 123 F CA -0.660 57.344 58.000 0.008 0.000 1.368 123 F CB 0.366 39.366 39.000 0.001 0.000 1.092 123 F HN 0.329 nan 8.300 nan 0.000 0.612 124 E N 0.514 120.857 120.200 0.238 0.000 2.317 124 E HA 0.529 4.879 4.350 0.000 0.000 0.270 124 E C -1.706 174.958 176.600 0.107 0.000 0.885 124 E CA -0.872 55.615 56.400 0.145 0.000 0.760 124 E CB 2.554 32.305 29.700 0.085 0.000 1.227 124 E HN 0.507 nan 8.360 nan 0.000 0.434 125 V N 6.317 126.278 119.914 0.078 0.000 2.266 125 V HA 0.227 4.347 4.120 0.000 0.000 0.271 125 V C -1.535 174.582 176.094 0.038 0.000 1.032 125 V CA -1.074 61.255 62.300 0.048 0.000 0.806 125 V CB 1.154 32.998 31.823 0.034 0.000 1.052 125 V HN 0.524 nan 8.190 nan 0.000 0.449 126 P HA 0.087 nan 4.420 nan 0.000 0.227 126 P C 0.255 177.570 177.300 0.024 0.000 1.161 126 P CA 0.767 63.885 63.100 0.029 0.000 0.788 126 P CB 1.050 32.767 31.700 0.030 0.000 0.822 127 E N -1.294 118.921 120.200 0.024 0.000 2.430 127 E HA 0.181 4.531 4.350 0.000 0.000 0.279 127 E C -2.316 174.297 176.600 0.022 0.000 1.003 127 E CA -1.920 54.493 56.400 0.022 0.000 0.801 127 E CB 1.875 31.588 29.700 0.022 0.000 1.313 127 E HN -0.204 nan 8.360 nan 0.000 0.459 128 P HA -0.194 nan 4.420 nan 0.000 0.222 128 P C 1.110 178.430 177.300 0.033 0.000 1.147 128 P CA 1.560 64.675 63.100 0.024 0.000 0.790 128 P CB 0.133 31.847 31.700 0.025 0.000 0.780 129 T N -3.488 111.087 114.554 0.035 0.000 2.925 129 T HA 0.118 4.468 4.350 0.000 0.000 0.245 129 T C 1.233 175.957 174.700 0.041 0.000 1.025 129 T CA -0.028 62.099 62.100 0.044 0.000 1.149 129 T CB -0.365 68.526 68.868 0.038 0.000 0.866 129 T HN -0.013 nan 8.240 nan 0.000 0.437 130 R N 0.682 121.201 120.500 0.033 0.000 2.441 130 R HA 0.645 4.985 4.340 0.000 0.000 0.284 130 R C -1.398 174.919 176.300 0.028 0.000 1.070 130 R CA -0.398 55.721 56.100 0.032 0.000 1.047 130 R CB 1.468 31.787 30.300 0.031 0.000 1.016 130 R HN 0.164 nan 8.270 nan 0.000 0.477 131 V N 4.307 124.237 119.914 0.027 0.000 2.577 131 V HA 0.259 4.379 4.120 0.000 0.000 0.294 131 V C -0.429 175.690 176.094 0.042 0.000 1.052 131 V CA -0.980 61.336 62.300 0.027 0.000 0.891 131 V CB 1.563 33.382 31.823 -0.006 0.000 1.017 131 V HN 0.697 nan 8.190 nan 0.000 0.436 132 R N 2.669 123.209 120.500 0.066 0.000 2.546 132 R HA 0.710 5.050 4.340 0.000 0.000 0.266 132 R C -0.659 175.716 176.300 0.124 0.000 1.086 132 R CA -0.594 55.554 56.100 0.080 0.000 1.160 132 R CB 1.461 31.805 30.300 0.073 0.000 1.138 132 R HN 0.408 nan 8.270 nan 0.000 0.567 133 V N 1.363 121.349 119.914 0.120 0.000 2.454 133 V HA 0.123 4.243 4.120 0.000 0.000 0.267 133 V C -0.211 175.944 176.094 0.101 0.000 0.993 133 V CA -0.565 61.828 62.300 0.154 0.000 0.836 133 V CB 1.201 33.112 31.823 0.147 0.000 1.055 133 V HN 0.674 nan 8.190 nan 0.000 0.452 134 S N 2.337 118.074 115.700 0.062 0.000 2.568 134 S HA 0.698 5.168 4.470 0.000 0.000 0.282 134 S C 0.674 175.283 174.600 0.015 0.000 1.338 134 S CA 0.525 58.743 58.200 0.030 0.000 1.045 134 S CB 1.347 64.544 63.200 -0.004 0.000 0.873 134 S HN 1.103 nan 8.310 nan 0.000 0.516 135 G N 0.009 108.838 108.800 0.048 0.000 2.488 135 G HA2 0.484 4.444 3.960 0.000 0.000 0.301 135 G HA3 0.484 4.444 3.960 0.000 0.000 0.301 135 G C -0.751 174.211 174.900 0.103 0.000 1.339 135 G CA -0.622 44.517 45.100 0.066 0.000 0.803 135 G HN 0.672 nan 8.290 nan 0.000 0.482 136 I N -2.882 117.767 120.570 0.132 0.000 4.310 136 I HA 0.461 4.631 4.170 0.000 0.000 0.328 136 I C -0.531 175.741 176.117 0.260 0.000 1.406 136 I CA -0.787 60.595 61.300 0.136 0.000 1.174 136 I CB 1.381 39.409 38.000 0.046 0.000 1.279 136 I HN 0.286 nan 8.210 nan 0.000 0.471 137 D N 1.160 121.728 120.400 0.279 0.000 2.990 137 D HA 0.299 4.939 4.640 0.000 0.000 0.227 137 D C 0.352 176.601 176.300 -0.086 0.000 1.249 137 D CA -0.303 53.788 54.000 0.152 0.000 0.891 137 D CB 2.364 43.202 40.800 0.063 0.000 1.647 137 D HN -0.026 nan 8.370 nan 0.000 0.530 138 K N 1.534 121.712 120.400 -0.369 0.000 2.057 138 K HA -0.205 4.115 4.320 0.000 0.000 0.207 138 K C 1.580 178.056 176.600 -0.207 0.000 1.049 138 K CA 1.199 57.181 56.287 -0.508 0.000 0.931 138 K CB 0.156 32.348 32.500 -0.513 0.000 0.714 138 K HN 0.275 nan 8.250 nan 0.000 0.440 139 Q N 1.835 121.564 119.800 -0.118 0.000 2.084 139 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 139 Q C 1.530 177.509 176.000 -0.034 0.000 0.978 139 Q CA 1.840 57.608 55.803 -0.060 0.000 0.844 139 Q CB 0.074 28.790 28.738 -0.036 0.000 0.898 139 Q HN 0.181 nan 8.270 nan 0.000 0.426 140 K N -0.833 119.553 120.400 -0.024 0.000 1.984 140 K HA -0.079 4.241 4.320 0.000 0.000 0.209 140 K C 2.095 178.701 176.600 0.010 0.000 1.046 140 K CA 1.585 57.873 56.287 0.001 0.000 0.934 140 K CB -0.397 32.111 32.500 0.012 0.000 0.717 140 K HN 0.054 nan 8.250 nan 0.000 0.438 141 V N 1.253 121.168 119.914 0.002 0.000 2.392 141 V HA -0.219 3.901 4.120 0.000 0.000 0.249 141 V C 2.388 178.502 176.094 0.032 0.000 1.059 141 V CA 2.223 64.540 62.300 0.027 0.000 1.051 141 V CB -1.088 30.753 31.823 0.030 0.000 0.658 141 V HN 0.568 nan 8.190 nan 0.000 0.455 142 G N -1.244 107.556 108.800 0.001 0.000 2.418 142 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 142 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 142 G C 1.520 176.459 174.900 0.065 0.000 1.158 142 G CA 0.530 45.652 45.100 0.037 0.000 0.771 142 G HN 0.453 nan 8.290 nan 0.000 0.545 143 Q N 0.126 119.948 119.800 0.037 0.000 2.046 143 Q HA -0.032 4.308 4.340 0.000 0.000 0.200 143 Q C 3.016 179.044 176.000 0.047 0.000 0.975 143 Q CA 1.058 56.886 55.803 0.040 0.000 0.836 143 Q CB -0.696 28.056 28.738 0.024 0.000 0.896 143 Q HN 0.393 nan 8.270 nan 0.000 0.428 144 V N 1.459 121.404 119.914 0.052 0.000 2.392 144 V HA -0.278 3.842 4.120 0.000 0.000 0.249 144 V C 2.404 178.518 176.094 0.033 0.000 1.059 144 V CA 1.741 64.082 62.300 0.068 0.000 1.051 144 V CB -1.131 30.759 31.823 0.111 0.000 0.658 144 V HN 0.310 nan 8.190 nan 0.000 0.455 145 A N 0.203 123.036 122.820 0.022 0.000 1.858 145 A HA -0.107 4.213 4.320 0.000 0.000 0.216 145 A C 2.457 179.949 177.584 -0.155 0.000 1.190 145 A CA 2.130 54.111 52.037 -0.093 0.000 0.617 145 A CB -0.927 18.079 19.000 0.010 0.000 0.827 145 A HN 0.568 nan 8.150 nan 0.000 0.443 146 A N 0.135 122.985 122.820 0.050 0.000 1.933 146 A HA -0.218 4.102 4.320 0.000 0.000 0.218 146 A C 1.848 179.437 177.584 0.008 0.000 1.175 146 A CA 1.655 53.750 52.037 0.096 0.000 0.628 146 A CB -0.997 18.091 19.000 0.146 0.000 0.814 146 A HN 0.734 nan 8.150 nan 0.000 0.444 147 N N -0.233 118.466 118.700 -0.000 0.000 2.258 147 N HA -0.155 4.585 4.740 0.000 0.000 0.187 147 N C 1.376 176.858 175.510 -0.047 0.000 1.012 147 N CA 1.253 54.294 53.050 -0.014 0.000 0.870 147 N CB -0.179 38.310 38.487 0.003 0.000 0.977 147 N HN 0.398 nan 8.380 nan 0.000 0.434 148 I N 0.847 121.369 120.570 -0.081 0.000 2.339 148 I HA -0.133 4.037 4.170 0.000 0.000 0.245 148 I C 2.380 178.436 176.117 -0.103 0.000 1.096 148 I CA 0.953 62.187 61.300 -0.110 0.000 1.408 148 I CB -1.126 36.784 38.000 -0.150 0.000 1.092 148 I HN 0.121 nan 8.210 nan 0.000 0.423 149 R N 1.710 122.132 120.500 -0.130 0.000 2.193 149 R HA -0.085 4.255 4.340 0.000 0.000 0.229 149 R C 2.119 178.396 176.300 -0.037 0.000 1.110 149 R CA 1.377 57.422 56.100 -0.092 0.000 0.988 149 R CB -0.074 30.201 30.300 -0.041 0.000 0.871 149 R HN 0.290 nan 8.270 nan 0.000 0.458 150 A N 1.079 123.884 122.820 -0.025 0.000 2.014 150 A HA -0.025 4.295 4.320 0.000 0.000 0.218 150 A C 1.949 179.523 177.584 -0.016 0.000 1.163 150 A CA 0.719 52.748 52.037 -0.012 0.000 0.652 150 A CB -0.191 18.803 19.000 -0.010 0.000 0.808 150 A HN 0.286 nan 8.150 nan 0.000 0.449 151 I N -1.363 119.188 120.570 -0.032 0.000 2.361 151 I HA -0.063 4.107 4.170 0.000 0.000 0.251 151 I C 1.124 177.267 176.117 0.043 0.000 1.133 151 I CA 1.263 62.534 61.300 -0.048 0.000 1.413 151 I CB -0.714 37.244 38.000 -0.070 0.000 1.073 151 I HN 0.298 nan 8.210 nan 0.000 0.424 152 R N 0.962 121.510 120.500 0.080 0.000 3.179 152 R HA 0.229 4.569 4.340 0.000 0.000 0.231 152 R C -0.630 175.691 176.300 0.035 0.000 1.796 152 R CA -0.239 55.959 56.100 0.163 0.000 1.233 152 R CB 0.427 30.912 30.300 0.309 0.000 1.545 152 R HN -0.041 nan 8.270 nan 0.000 0.552 153 K N 2.740 123.139 120.400 -0.001 0.000 2.397 153 K HA 0.145 4.465 4.320 0.000 0.000 0.265 153 K C -2.134 174.371 176.600 -0.158 0.000 0.982 153 K CA -1.300 54.935 56.287 -0.087 0.000 0.931 153 K CB 0.315 32.785 32.500 -0.050 0.000 0.943 153 K HN 0.284 nan 8.250 nan 0.000 0.501 154 P HA -0.048 nan 4.420 nan 0.000 0.262 154 P C -0.629 176.597 177.300 -0.124 0.000 1.199 154 P CA 0.201 63.097 63.100 -0.340 0.000 0.763 154 P CB 0.668 32.129 31.700 -0.399 0.000 0.790 155 S N 3.380 119.034 115.700 -0.077 0.000 2.515 155 S HA 0.204 4.674 4.470 0.000 0.000 0.285 155 S C 1.310 175.814 174.600 -0.160 0.000 1.265 155 S CA -0.257 57.876 58.200 -0.111 0.000 1.079 155 S CB -0.370 62.745 63.200 -0.141 0.000 0.877 155 S HN 0.470 nan 8.310 nan 0.000 0.493 156 A N 5.094 127.762 122.820 -0.254 0.000 2.265 156 A HA 0.207 4.527 4.320 0.000 0.000 0.213 156 A C 0.367 177.627 177.584 -0.539 0.000 1.255 156 A CA 0.419 52.241 52.037 -0.359 0.000 0.862 156 A CB -0.440 18.309 19.000 -0.419 0.000 0.852 156 A HN 0.935 nan 8.150 nan 0.000 0.484 157 Y N -1.019 119.134 120.300 -0.244 0.000 2.432 157 Y HA 0.210 4.760 4.550 0.000 0.000 0.252 157 Y C 0.930 176.670 175.900 -0.266 0.000 1.097 157 Y CA 0.013 57.950 58.100 -0.272 0.000 1.250 157 Y CB 0.379 38.647 38.460 -0.320 0.000 1.245 157 Y HN 0.667 nan 8.280 nan 0.000 0.522 158 H N -2.834 116.312 119.070 0.127 0.000 2.848 158 H HA 0.262 4.818 4.556 0.000 0.000 0.264 158 H C -1.113 174.247 175.328 0.053 0.000 1.474 158 H CA -1.005 55.085 56.048 0.069 0.000 1.149 158 H CB 0.492 30.286 29.762 0.054 0.000 1.843 158 H HN -0.083 nan 8.280 nan 0.000 0.583 159 E N 1.306 121.633 120.200 0.212 0.000 2.105 159 E HA 0.409 4.759 4.350 0.000 0.000 0.285 159 E C -0.671 175.976 176.600 0.077 0.000 1.055 159 E CA -0.153 56.316 56.400 0.114 0.000 0.843 159 E CB 1.246 30.941 29.700 -0.009 0.000 1.067 159 E HN 0.229 nan 8.360 nan 0.000 0.398 160 K N 0.854 121.315 120.400 0.102 0.000 2.617 160 K HA 0.530 4.850 4.320 0.000 0.000 0.293 160 K C -0.440 176.106 176.600 -0.090 0.000 1.034 160 K CA -0.413 55.756 56.287 -0.197 0.000 0.884 160 K CB 2.064 34.332 32.500 -0.386 0.000 1.541 160 K HN 0.632 nan 8.250 nan 0.000 0.409 161 G N 0.861 109.522 108.800 -0.232 0.000 2.860 161 G HA2 -0.162 3.798 3.960 0.000 0.000 0.553 161 G HA3 -0.162 3.798 3.960 0.000 0.000 0.553 161 G C -0.319 174.564 174.900 -0.029 0.000 1.439 161 G CA -0.248 44.841 45.100 -0.017 0.000 0.879 161 G HN 0.594 nan 8.290 nan 0.000 0.545 162 I N -1.582 118.942 120.570 -0.076 0.000 2.713 162 I HA 0.791 4.961 4.170 0.000 0.000 0.300 162 I C -0.370 175.597 176.117 -0.250 0.000 1.009 162 I CA -0.840 60.442 61.300 -0.031 0.000 1.305 162 I CB 0.911 38.895 38.000 -0.026 0.000 1.430 162 I HN 0.537 nan 8.210 nan 0.000 0.546 163 Y N 2.339 122.643 120.300 0.007 0.000 2.492 163 Y HA 0.387 4.937 4.550 0.000 0.000 0.346 163 Y C 0.323 176.252 175.900 0.049 0.000 0.997 163 Y CA -0.651 57.483 58.100 0.057 0.000 1.025 163 Y CB 1.402 39.898 38.460 0.059 0.000 1.263 163 Y HN 0.409 nan 8.280 nan 0.000 0.454 164 Y N 1.425 121.813 120.300 0.147 0.000 2.044 164 Y HA -0.037 4.513 4.550 0.000 0.000 0.264 164 Y C 1.840 177.799 175.900 0.099 0.000 1.111 164 Y CA 2.711 60.868 58.100 0.096 0.000 1.088 164 Y CB -0.201 38.298 38.460 0.066 0.000 0.981 164 Y HN 0.690 nan 8.280 nan 0.000 0.478 165 A N -1.815 121.182 122.820 0.295 0.000 2.408 165 A HA 0.326 4.646 4.320 0.000 0.000 0.195 165 A C 0.921 178.575 177.584 0.117 0.000 2.215 165 A CA 0.237 52.370 52.037 0.161 0.000 1.224 165 A CB -1.163 17.915 19.000 0.130 0.000 0.924 165 A HN 0.419 nan 8.150 nan 0.000 0.450 166 G N 0.229 109.116 108.800 0.145 0.000 2.653 166 G HA2 0.443 4.403 3.960 0.000 0.000 0.265 166 G HA3 0.443 4.403 3.960 0.000 0.000 0.265 166 G C -0.006 174.936 174.900 0.070 0.000 1.237 166 G CA -0.256 44.895 45.100 0.083 0.000 0.946 166 G HN 0.494 nan 8.290 nan 0.000 0.522 167 E N 0.600 120.824 120.200 0.041 0.000 2.422 167 E HA 0.134 4.484 4.350 0.000 0.000 0.260 167 E C -1.815 174.806 176.600 0.035 0.000 1.108 167 E CA -0.787 55.624 56.400 0.020 0.000 0.943 167 E CB 0.125 29.832 29.700 0.011 0.000 0.961 167 E HN 0.297 nan 8.360 nan 0.000 0.443 168 P HA -0.044 nan 4.420 nan 0.000 0.275 168 P C 0.430 177.760 177.300 0.049 0.000 1.227 168 P CA -0.071 63.022 63.100 -0.013 0.000 0.781 168 P CB 1.197 32.859 31.700 -0.063 0.000 0.906 169 V N 3.058 123.040 119.914 0.113 0.000 2.759 169 V HA -0.124 3.996 4.120 0.000 0.000 0.256 169 V C 0.967 177.065 176.094 0.008 0.000 1.080 169 V CA 1.102 63.439 62.300 0.061 0.000 1.101 169 V CB -1.007 30.855 31.823 0.064 0.000 0.698 169 V HN 0.770 nan 8.190 nan 0.000 0.477 170 R N 0.000 120.509 120.500 0.015 0.000 2.786 170 R HA 0.000 4.340 4.340 0.000 0.000 0.208 170 R CA 0.000 56.104 56.100 0.007 0.000 0.921 170 R CB 0.000 30.301 30.300 0.001 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535