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 1bux_1_C DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRNIIHGSD SVESANREIA LWFKPEELLT EVKPNPNLYE 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.089 176.094 -0.009 0.000 1.182 6 V CA 0.000 62.301 62.300 0.001 0.000 1.235 6 V CB 0.000 31.814 31.823 -0.014 0.000 1.184 7 N N 2.536 121.196 118.700 -0.066 0.000 2.585 7 N HA 0.113 4.854 4.740 0.001 0.000 0.213 7 N C 0.455 175.885 175.510 -0.134 0.000 1.385 7 N CA 0.409 53.361 53.050 -0.164 0.000 0.871 7 N CB -0.146 38.012 38.487 -0.547 0.000 1.154 7 N HN 0.515 nan 8.380 nan 0.000 0.474 8 K N -0.275 120.091 120.400 -0.057 0.000 2.517 8 K HA 0.058 4.379 4.320 0.001 0.000 0.210 8 K C 0.096 176.683 176.600 -0.022 0.000 1.166 8 K CA -0.198 56.064 56.287 -0.042 0.000 1.030 8 K CB 1.267 33.742 32.500 -0.042 0.000 0.974 8 K HN 0.270 nan 8.250 nan 0.000 0.585 9 E N 1.896 122.089 120.200 -0.011 0.000 2.415 9 E HA 0.023 4.374 4.350 0.001 0.000 0.262 9 E C -0.700 175.879 176.600 -0.036 0.000 1.038 9 E CA 0.334 56.725 56.400 -0.015 0.000 0.921 9 E CB 0.632 30.327 29.700 -0.008 0.000 0.950 9 E HN 0.044 nan 8.360 nan 0.000 0.438 10 R N 1.867 122.347 120.500 -0.033 0.000 2.795 10 R HA 0.438 4.778 4.340 0.001 0.000 0.275 10 R C -0.935 175.350 176.300 -0.024 0.000 0.981 10 R CA -0.806 55.268 56.100 -0.043 0.000 0.917 10 R CB 2.337 32.615 30.300 -0.036 0.000 1.202 10 R HN 0.488 nan 8.270 nan 0.000 0.469 11 T N 0.862 115.396 114.554 -0.033 0.000 2.906 11 T HA 0.528 4.879 4.350 0.001 0.000 0.295 11 T C -1.698 173.042 174.700 0.067 0.000 1.075 11 T CA -0.585 61.521 62.100 0.010 0.000 1.005 11 T CB 0.994 69.820 68.868 -0.069 0.000 1.136 11 T HN 0.370 nan 8.240 nan 0.000 0.498 12 F N 4.274 124.213 119.950 -0.018 0.000 2.420 12 F HA 0.788 5.316 4.527 0.001 0.000 0.342 12 F C -1.537 174.243 175.800 -0.034 0.000 1.113 12 F CA -0.778 57.221 58.000 -0.002 0.000 1.059 12 F CB 0.614 39.663 39.000 0.081 0.000 1.128 12 F HN 0.448 nan 8.300 nan 0.000 0.475 13 L N 5.089 125.729 121.223 -0.971 0.000 2.350 13 L HA 0.903 5.244 4.340 0.001 0.000 0.260 13 L C -1.064 175.146 176.870 -1.100 0.000 1.015 13 L CA -1.074 53.306 54.840 -0.767 0.000 0.821 13 L CB 2.250 44.056 42.059 -0.422 0.000 1.370 13 L HN 0.772 nan 8.230 nan 0.000 0.416 14 A N 1.383 123.825 122.820 -0.630 0.000 2.497 14 A HA 0.621 4.942 4.320 0.001 0.000 0.280 14 A C -1.148 176.329 177.584 -0.178 0.000 1.065 14 A CA -0.472 51.264 52.037 -0.502 0.000 0.781 14 A CB 1.160 19.782 19.000 -0.631 0.000 1.289 14 A HN 0.306 nan 8.150 nan 0.000 0.415 15 V N 4.069 123.909 119.914 -0.123 0.000 2.446 15 V HA 0.095 4.216 4.120 0.001 0.000 0.276 15 V C 0.680 176.766 176.094 -0.013 0.000 1.030 15 V CA 0.112 62.393 62.300 -0.031 0.000 1.033 15 V CB 0.197 32.006 31.823 -0.024 0.000 0.993 15 V HN 0.840 nan 8.190 nan 0.000 0.477 16 K N 5.716 126.149 120.400 0.055 0.000 2.138 16 K HA 0.221 4.542 4.320 0.001 0.000 0.251 16 K C -1.567 175.051 176.600 0.030 0.000 1.015 16 K CA -1.464 54.871 56.287 0.080 0.000 0.917 16 K CB 0.160 32.795 32.500 0.225 0.000 1.021 16 K HN 0.232 nan 8.250 nan 0.000 0.485 17 P HA -0.292 nan 4.420 nan 0.000 0.219 17 P C 0.661 177.947 177.300 -0.023 0.000 1.151 17 P CA 1.722 64.697 63.100 -0.209 0.000 0.850 17 P CB 0.061 31.350 31.700 -0.684 0.000 0.784 18 D N -2.013 118.498 120.400 0.184 0.000 2.213 18 D HA -0.038 4.603 4.640 0.001 0.000 0.205 18 D C 2.146 178.509 176.300 0.104 0.000 0.961 18 D CA 1.351 55.489 54.000 0.229 0.000 0.853 18 D CB -1.248 39.762 40.800 0.350 0.000 0.967 18 D HN 0.132 nan 8.370 nan 0.000 0.496 19 G N 1.516 110.366 108.800 0.083 0.000 2.434 19 G HA2 -0.189 3.772 3.960 0.001 0.000 0.214 19 G HA3 -0.189 3.772 3.960 0.001 0.000 0.214 19 G C 1.924 176.817 174.900 -0.011 0.000 1.202 19 G CA 1.462 46.574 45.100 0.019 0.000 0.788 19 G HN 0.242 nan 8.290 nan 0.000 0.539 20 V N 1.838 121.748 119.914 -0.007 0.000 2.252 20 V HA -0.215 3.906 4.120 0.001 0.000 0.249 20 V C 3.370 179.455 176.094 -0.016 0.000 1.056 20 V CA 2.302 64.591 62.300 -0.020 0.000 1.022 20 V CB -1.063 30.744 31.823 -0.027 0.000 0.641 20 V HN 0.484 nan 8.190 nan 0.000 0.445 21 A N -0.326 122.492 122.820 -0.003 0.000 1.972 21 A HA -0.190 4.131 4.320 0.001 0.000 0.219 21 A C 2.258 179.846 177.584 0.006 0.000 1.169 21 A CA 1.588 53.629 52.037 0.006 0.000 0.635 21 A CB -0.451 18.565 19.000 0.026 0.000 0.810 21 A HN 0.569 nan 8.150 nan 0.000 0.446 22 R N -1.208 119.293 120.500 0.003 0.000 2.310 22 R HA 0.233 4.574 4.340 0.001 0.000 0.202 22 R C 0.910 177.183 176.300 -0.045 0.000 0.933 22 R CA 0.428 56.521 56.100 -0.011 0.000 1.054 22 R CB -0.063 30.234 30.300 -0.005 0.000 0.985 22 R HN 0.619 nan 8.270 nan 0.000 0.489 23 G N 1.565 110.337 108.800 -0.047 0.000 2.298 23 G HA2 -0.237 3.724 3.960 0.001 0.000 0.287 23 G HA3 -0.237 3.724 3.960 0.001 0.000 0.287 23 G C 0.190 175.026 174.900 -0.106 0.000 1.075 23 G CA -0.167 44.898 45.100 -0.059 0.000 0.960 23 G HN 0.316 nan 8.290 nan 0.000 0.502 24 L N -0.404 120.739 121.223 -0.134 0.000 2.910 24 L HA 0.182 4.523 4.340 0.001 0.000 0.252 24 L C 2.298 179.091 176.870 -0.129 0.000 1.195 24 L CA -0.306 54.402 54.840 -0.221 0.000 1.003 24 L CB 0.504 42.354 42.059 -0.349 0.000 1.328 24 L HN 0.222 nan 8.230 nan 0.000 0.540 25 V N 0.353 120.227 119.914 -0.067 0.000 2.237 25 V HA -0.185 3.936 4.120 0.001 0.000 0.245 25 V C 2.620 178.713 176.094 -0.003 0.000 1.046 25 V CA 2.302 64.588 62.300 -0.024 0.000 1.007 25 V CB -1.156 30.659 31.823 -0.013 0.000 0.638 25 V HN 0.572 nan 8.190 nan 0.000 0.445 26 G N -0.062 108.732 108.800 -0.010 0.000 2.491 26 G HA2 -0.370 3.591 3.960 0.001 0.000 0.218 26 G HA3 -0.370 3.591 3.960 0.001 0.000 0.218 26 G C 1.506 176.414 174.900 0.013 0.000 1.180 26 G CA 1.334 46.439 45.100 0.009 0.000 0.774 26 G HN 0.573 nan 8.290 nan 0.000 0.562 27 E N 0.648 120.832 120.200 -0.027 0.000 2.058 27 E HA -0.119 4.232 4.350 0.001 0.000 0.194 27 E C 2.442 179.055 176.600 0.021 0.000 0.997 27 E CA 1.125 57.516 56.400 -0.015 0.000 0.801 27 E CB -0.447 29.204 29.700 -0.082 0.000 0.746 27 E HN 0.520 nan 8.360 nan 0.000 0.450 28 I N 0.330 120.910 120.570 0.016 0.000 2.163 28 I HA -0.294 3.877 4.170 0.001 0.000 0.243 28 I C 2.409 178.642 176.117 0.194 0.000 1.085 28 I CA 1.299 62.662 61.300 0.104 0.000 1.347 28 I CB -0.312 37.752 38.000 0.105 0.000 1.044 28 I HN 0.216 nan 8.210 nan 0.000 0.408 29 I N 0.610 121.289 120.570 0.181 0.000 2.179 29 I HA -0.293 3.878 4.170 0.001 0.000 0.242 29 I C 2.816 179.051 176.117 0.196 0.000 1.088 29 I CA 1.324 62.785 61.300 0.267 0.000 1.357 29 I CB -0.538 37.604 38.000 0.236 0.000 1.051 29 I HN 0.204 nan 8.210 nan 0.000 0.409 30 A N 0.970 123.853 122.820 0.106 0.000 1.940 30 A HA -0.232 4.088 4.320 0.001 0.000 0.219 30 A C 2.380 179.961 177.584 -0.006 0.000 1.176 30 A CA 1.583 53.653 52.037 0.055 0.000 0.631 30 A CB -0.610 18.410 19.000 0.033 0.000 0.814 30 A HN 0.349 nan 8.150 nan 0.000 0.446 31 R N -1.937 118.529 120.500 -0.058 0.000 2.081 31 R HA -0.161 4.180 4.340 0.001 0.000 0.235 31 R C 1.971 178.071 176.300 -0.333 0.000 1.131 31 R CA 1.874 57.848 56.100 -0.211 0.000 0.960 31 R CB -0.481 29.643 30.300 -0.293 0.000 0.856 31 R HN 0.698 nan 8.270 nan 0.000 0.436 32 Y N 0.868 121.064 120.300 -0.173 0.000 2.337 32 Y HA -0.066 4.485 4.550 0.001 0.000 0.293 32 Y C 2.199 177.973 175.900 -0.209 0.000 1.123 32 Y CA 0.898 58.822 58.100 -0.293 0.000 1.201 32 Y CB -0.073 37.913 38.460 -0.790 0.000 1.011 32 Y HN 0.096 nan 8.280 nan 0.000 0.545 33 E N 0.470 120.703 120.200 0.054 0.000 2.077 33 E HA -0.208 4.143 4.350 0.001 0.000 0.193 33 E C 1.881 178.474 176.600 -0.011 0.000 0.989 33 E CA 1.258 57.718 56.400 0.101 0.000 0.800 33 E CB -0.166 29.615 29.700 0.135 0.000 0.746 33 E HN 0.465 nan 8.360 nan 0.000 0.452 34 K N 0.816 121.179 120.400 -0.063 0.000 2.209 34 K HA -0.162 4.159 4.320 0.001 0.000 0.204 34 K C 2.083 178.580 176.600 -0.173 0.000 1.048 34 K CA 0.985 57.212 56.287 -0.100 0.000 0.940 34 K CB -0.013 32.428 32.500 -0.099 0.000 0.729 34 K HN -0.135 nan 8.250 nan 0.000 0.451 35 K N -0.173 120.074 120.400 -0.255 0.000 2.097 35 K HA -0.102 4.219 4.320 0.001 0.000 0.205 35 K C 1.055 177.331 176.600 -0.539 0.000 1.050 35 K CA 1.779 57.814 56.287 -0.420 0.000 0.938 35 K CB 0.155 32.331 32.500 -0.541 0.000 0.718 35 K HN 0.258 nan 8.250 nan 0.000 0.442 36 G N -1.841 106.698 108.800 -0.436 0.000 2.273 36 G HA2 -0.102 3.859 3.960 0.001 0.000 0.162 36 G HA3 -0.102 3.859 3.960 0.001 0.000 0.162 36 G C -0.393 174.453 174.900 -0.090 0.000 1.006 36 G CA -0.303 44.608 45.100 -0.315 0.000 0.704 36 G HN 0.083 nan 8.290 nan 0.000 0.487 37 F N 1.034 121.054 119.950 0.116 0.000 2.375 37 F HA 0.666 5.193 4.527 0.002 0.000 0.333 37 F C 0.798 176.799 175.800 0.336 0.000 1.104 37 F CA -1.485 56.647 58.000 0.221 0.000 1.149 37 F CB 1.577 40.671 39.000 0.157 0.000 1.190 37 F HN -0.063 nan 8.300 nan 0.000 0.533 38 V N 4.285 124.510 119.914 0.519 0.000 2.427 38 V HA 0.246 4.367 4.120 0.001 0.000 0.286 38 V C -0.242 175.946 176.094 0.157 0.000 1.034 38 V CA -0.888 61.600 62.300 0.313 0.000 0.893 38 V CB 1.546 33.475 31.823 0.175 0.000 0.982 38 V HN 0.483 nan 8.190 nan 0.000 0.452 39 L N 5.181 126.361 121.223 -0.072 0.000 2.361 39 L HA 0.271 4.612 4.340 0.001 0.000 0.278 39 L C 0.714 177.405 176.870 -0.300 0.000 1.113 39 L CA 0.828 55.343 54.840 -0.542 0.000 0.849 39 L CB 1.378 43.154 42.059 -0.472 0.000 1.155 39 L HN 0.521 nan 8.230 nan 0.000 0.452 40 V N 3.877 123.580 119.914 -0.352 0.000 3.621 40 V HA 0.495 4.616 4.120 0.001 0.000 0.263 40 V C 0.826 176.738 176.094 -0.303 0.000 1.272 40 V CA 0.606 62.756 62.300 -0.249 0.000 1.080 40 V CB 0.089 31.783 31.823 -0.215 0.000 0.816 40 V HN 0.873 nan 8.190 nan 0.000 0.451 41 G N -0.202 108.344 108.800 -0.423 0.000 2.677 41 G HA2 0.659 4.620 3.960 0.001 0.000 0.291 41 G HA3 0.659 4.620 3.960 0.001 0.000 0.291 41 G C -2.288 172.414 174.900 -0.329 0.000 1.435 41 G CA -0.448 44.387 45.100 -0.442 0.000 0.826 41 G HN 0.049 nan 8.290 nan 0.000 0.491 42 L N 0.133 121.334 121.223 -0.037 0.000 2.700 42 L HA 0.809 5.150 4.340 0.001 0.000 0.255 42 L C -1.315 175.670 176.870 0.190 0.000 0.933 42 L CA -0.550 54.330 54.840 0.066 0.000 0.920 42 L CB 2.080 44.109 42.059 -0.051 0.000 1.472 42 L HN 1.075 nan 8.230 nan 0.000 0.426 43 K N 2.859 123.357 120.400 0.165 0.000 2.703 43 K HA 0.417 4.738 4.320 0.001 0.000 0.285 43 K C -2.221 174.407 176.600 0.046 0.000 1.014 43 K CA -0.966 55.383 56.287 0.103 0.000 0.858 43 K CB 1.423 33.994 32.500 0.119 0.000 1.467 43 K HN 0.651 nan 8.250 nan 0.000 0.383 44 Q N 2.609 122.425 119.800 0.027 0.000 2.342 44 Q HA 0.726 5.067 4.340 0.001 0.000 0.267 44 Q C -1.326 174.684 176.000 0.017 0.000 1.038 44 Q CA -0.888 54.924 55.803 0.014 0.000 0.832 44 Q CB 1.616 30.357 28.738 0.005 0.000 1.323 44 Q HN 0.722 nan 8.270 nan 0.000 0.448 45 L N -0.973 120.267 121.223 0.028 0.000 2.999 45 L HA 0.639 4.980 4.340 0.001 0.000 0.274 45 L C -1.584 175.303 176.870 0.028 0.000 1.044 45 L CA -1.171 53.683 54.840 0.024 0.000 0.943 45 L CB 1.367 43.444 42.059 0.029 0.000 1.522 45 L HN 0.252 nan 8.230 nan 0.000 0.400 46 V N 0.965 120.877 119.914 -0.004 0.000 2.347 46 V HA 0.468 4.589 4.120 0.001 0.000 0.280 46 V C -2.097 173.969 176.094 -0.046 0.000 1.021 46 V CA -1.324 60.963 62.300 -0.022 0.000 0.847 46 V CB 0.913 32.711 31.823 -0.043 0.000 0.990 46 V HN 0.637 nan 8.190 nan 0.000 0.444 47 P HA 0.201 nan 4.420 nan 0.000 0.269 47 P C 0.091 177.293 177.300 -0.163 0.000 1.209 47 P CA 0.049 63.050 63.100 -0.166 0.000 0.776 47 P CB 0.387 32.001 31.700 -0.143 0.000 0.876 48 T N -0.399 114.028 114.554 -0.211 0.000 2.922 48 T HA 0.239 4.590 4.350 0.001 0.000 0.285 48 T C 1.164 175.774 174.700 -0.150 0.000 1.005 48 T CA -0.813 61.194 62.100 -0.155 0.000 1.061 48 T CB 0.861 69.638 68.868 -0.152 0.000 1.007 48 T HN 0.111 nan 8.240 nan 0.000 0.502 49 K N 1.493 121.834 120.400 -0.097 0.000 2.089 49 K HA -0.161 4.160 4.320 0.001 0.000 0.210 49 K C 1.595 178.149 176.600 -0.078 0.000 1.048 49 K CA 1.737 57.981 56.287 -0.071 0.000 0.926 49 K CB -0.770 31.710 32.500 -0.034 0.000 0.714 49 K HN 0.710 nan 8.250 nan 0.000 0.448 50 D N 0.805 121.150 120.400 -0.092 0.000 2.104 50 D HA -0.162 4.479 4.640 0.001 0.000 0.194 50 D C 1.927 178.139 176.300 -0.148 0.000 0.994 50 D CA 0.661 54.605 54.000 -0.094 0.000 0.830 50 D CB -0.424 40.314 40.800 -0.103 0.000 0.959 50 D HN 0.027 nan 8.370 nan 0.000 0.452 51 L N 0.813 121.886 121.223 -0.250 0.000 2.093 51 L HA 0.057 4.398 4.340 0.001 0.000 0.208 51 L C 2.112 178.767 176.870 -0.358 0.000 1.085 51 L CA 1.379 55.974 54.840 -0.408 0.000 0.755 51 L CB -1.121 40.534 42.059 -0.673 0.000 0.904 51 L HN -0.003 nan 8.230 nan 0.000 0.435 52 A N -0.798 121.854 122.820 -0.279 0.000 1.858 52 A HA -0.244 4.077 4.320 0.001 0.000 0.216 52 A C 2.248 179.752 177.584 -0.132 0.000 1.190 52 A CA 1.744 53.640 52.037 -0.235 0.000 0.617 52 A CB -0.679 18.215 19.000 -0.176 0.000 0.827 52 A HN 0.476 nan 8.150 nan 0.000 0.443 53 E N -0.567 119.618 120.200 -0.026 0.000 2.058 53 E HA -0.156 4.195 4.350 0.001 0.000 0.194 53 E C 2.342 179.054 176.600 0.188 0.000 0.997 53 E CA 1.465 57.978 56.400 0.188 0.000 0.801 53 E CB -0.202 29.626 29.700 0.214 0.000 0.746 53 E HN 0.546 nan 8.360 nan 0.000 0.450 54 S N -0.990 114.740 115.700 0.049 0.000 2.382 54 S HA -0.228 4.243 4.470 0.001 0.000 0.228 54 S C 1.917 176.549 174.600 0.054 0.000 1.027 54 S CA 1.542 59.757 58.200 0.024 0.000 0.991 54 S CB -0.329 62.836 63.200 -0.058 0.000 0.823 54 S HN 0.441 nan 8.310 nan 0.000 0.469 55 H N -0.357 118.649 119.070 -0.107 0.000 2.353 55 H HA -0.001 4.555 4.556 0.001 0.000 0.300 55 H C 0.585 175.984 175.328 0.119 0.000 1.090 55 H CA 1.872 57.869 56.048 -0.084 0.000 1.327 55 H CB -0.307 29.306 29.762 -0.248 0.000 1.383 55 H HN 0.436 nan 8.280 nan 0.000 0.508 56 Y N 0.378 120.722 120.300 0.073 0.000 2.645 56 Y HA 0.431 4.982 4.550 0.001 0.000 0.307 56 Y C 1.945 177.993 175.900 0.247 0.000 1.151 56 Y CA -0.194 58.001 58.100 0.157 0.000 1.291 56 Y CB -1.002 37.610 38.460 0.252 0.000 1.135 56 Y HN 0.376 nan 8.280 nan 0.000 0.523 57 A N 0.895 123.866 122.820 0.251 0.000 1.884 57 A HA -0.292 4.028 4.320 0.001 0.000 0.219 57 A C 2.148 179.732 177.584 0.000 0.000 1.197 57 A CA 2.195 54.302 52.037 0.117 0.000 0.637 57 A CB -0.601 18.428 19.000 0.049 0.000 0.827 57 A HN 0.621 nan 8.150 nan 0.000 0.450 58 E N -1.239 118.894 120.200 -0.111 0.000 2.510 58 E HA -0.206 4.145 4.350 0.001 0.000 0.202 58 E C 0.325 176.672 176.600 -0.422 0.000 1.072 58 E CA 1.248 57.475 56.400 -0.287 0.000 0.883 58 E CB -0.391 29.085 29.700 -0.374 0.000 0.818 58 E HN 0.796 nan 8.360 nan 0.000 0.548 59 H N -0.080 119.050 119.070 0.099 0.000 2.567 59 H HA 0.264 4.821 4.556 0.002 0.000 0.267 59 H C 0.927 176.178 175.328 -0.129 0.000 1.148 59 H CA -0.518 55.547 56.048 0.029 0.000 1.031 59 H CB 0.535 30.393 29.762 0.159 0.000 1.691 59 H HN 0.032 nan 8.280 nan 0.000 0.588 60 K N 1.261 121.523 120.400 -0.231 0.000 2.059 60 K HA -0.166 4.155 4.320 0.001 0.000 0.212 60 K C 1.238 177.442 176.600 -0.661 0.000 1.050 60 K CA 1.473 57.327 56.287 -0.722 0.000 0.927 60 K CB 0.047 32.294 32.500 -0.423 0.000 0.714 60 K HN 0.647 nan 8.250 nan 0.000 0.447 61 E N 1.223 121.220 120.200 -0.338 0.000 2.411 61 E HA 0.074 4.425 4.350 0.001 0.000 0.204 61 E C -0.234 176.243 176.600 -0.205 0.000 1.059 61 E CA -0.258 55.996 56.400 -0.243 0.000 1.112 61 E CB 0.277 29.881 29.700 -0.160 0.000 1.168 61 E HN -0.044 nan 8.360 nan 0.000 0.445 62 R N 1.630 121.963 120.500 -0.278 0.000 2.540 62 R HA 0.238 4.579 4.340 0.001 0.000 0.287 62 R C -1.564 174.530 176.300 -0.343 0.000 0.980 62 R CA -2.463 53.412 56.100 -0.375 0.000 0.966 62 R CB 0.656 30.509 30.300 -0.744 0.000 1.106 62 R HN -0.003 nan 8.270 nan 0.000 0.480 63 P HA -0.165 nan 4.420 nan 0.000 0.217 63 P C 1.086 178.384 177.300 -0.003 0.000 1.148 63 P CA 1.545 64.603 63.100 -0.071 0.000 0.828 63 P CB -0.033 31.668 31.700 0.002 0.000 0.783 64 F N -1.803 118.190 119.950 0.071 0.000 2.512 64 F HA 0.139 4.667 4.527 0.001 0.000 0.296 64 F C 2.121 177.985 175.800 0.107 0.000 1.110 64 F CA -0.503 57.527 58.000 0.051 0.000 1.446 64 F CB -1.878 37.109 39.000 -0.022 0.000 1.092 64 F HN -0.241 nan 8.300 nan 0.000 0.554 65 F N 2.491 122.291 119.950 -0.250 0.000 2.176 65 F HA -0.087 4.441 4.527 0.001 0.000 0.301 65 F C 2.231 178.106 175.800 0.125 0.000 1.071 65 F CA 1.491 59.495 58.000 0.006 0.000 1.289 65 F CB -0.871 38.067 39.000 -0.103 0.000 1.028 65 F HN 0.097 nan 8.300 nan 0.000 0.494 66 G N -0.185 108.797 108.800 0.303 0.000 2.514 66 G HA2 -0.268 3.693 3.960 0.001 0.000 0.217 66 G HA3 -0.268 3.693 3.960 0.001 0.000 0.217 66 G C 1.915 176.860 174.900 0.075 0.000 1.198 66 G CA 0.776 45.992 45.100 0.193 0.000 0.780 66 G HN 0.622 nan 8.290 nan 0.000 0.565 67 G N 0.196 109.066 108.800 0.117 0.000 2.443 67 G HA2 -0.046 3.914 3.960 0.001 0.000 0.219 67 G HA3 -0.046 3.914 3.960 0.001 0.000 0.219 67 G C 1.776 176.761 174.900 0.141 0.000 1.131 67 G CA 0.504 45.672 45.100 0.113 0.000 0.775 67 G HN 0.402 nan 8.290 nan 0.000 0.547 68 L N 0.171 121.479 121.223 0.142 0.000 1.976 68 L HA -0.113 4.228 4.340 0.001 0.000 0.209 68 L C 3.017 180.027 176.870 0.234 0.000 1.071 68 L CA 0.966 55.942 54.840 0.226 0.000 0.746 68 L CB -0.502 41.675 42.059 0.197 0.000 0.890 68 L HN 0.110 nan 8.230 nan 0.000 0.432 69 V N -0.164 119.736 119.914 -0.024 0.000 2.332 69 V HA -0.296 3.825 4.120 0.001 0.000 0.248 69 V C 2.730 178.825 176.094 0.001 0.000 1.055 69 V CA 1.960 64.204 62.300 -0.093 0.000 1.038 69 V CB -0.641 30.981 31.823 -0.335 0.000 0.651 69 V HN 0.655 nan 8.190 nan 0.000 0.450 70 S N 0.241 115.967 115.700 0.043 0.000 2.343 70 S HA -0.253 4.218 4.470 0.001 0.000 0.219 70 S C 2.024 176.695 174.600 0.118 0.000 1.033 70 S CA 1.729 59.974 58.200 0.074 0.000 1.014 70 S CB -0.837 62.419 63.200 0.094 0.000 0.915 70 S HN 0.461 nan 8.310 nan 0.000 0.435 71 F N 2.330 122.302 119.950 0.037 0.000 2.069 71 F HA 0.060 4.588 4.527 0.001 0.000 0.298 71 F C 2.093 177.928 175.800 0.058 0.000 1.113 71 F CA 1.502 59.532 58.000 0.049 0.000 1.214 71 F CB -0.510 38.526 39.000 0.061 0.000 0.978 71 F HN 0.289 nan 8.300 nan 0.000 0.474 72 I N 0.206 120.825 120.570 0.082 0.000 3.010 72 I HA -0.202 3.969 4.170 0.001 0.000 0.271 72 I C 1.282 177.352 176.117 -0.078 0.000 1.293 72 I CA 1.820 63.115 61.300 -0.008 0.000 1.452 72 I CB -0.513 37.575 38.000 0.147 0.000 1.082 72 I HN 0.453 nan 8.210 nan 0.000 0.484 73 T N -4.064 110.436 114.554 -0.089 0.000 3.040 73 T HA 0.087 4.437 4.350 0.001 0.000 0.266 73 T C 1.453 176.093 174.700 -0.099 0.000 1.005 73 T CA 0.354 62.403 62.100 -0.085 0.000 0.906 73 T CB -0.170 68.660 68.868 -0.063 0.000 1.082 73 T HN 0.350 nan 8.240 nan 0.000 0.531 74 S N 0.469 116.079 115.700 -0.150 0.000 2.650 74 S HA 0.559 5.030 4.470 0.001 0.000 0.219 74 S C 0.977 175.483 174.600 -0.158 0.000 0.960 74 S CA 0.064 58.186 58.200 -0.130 0.000 0.925 74 S CB -0.400 62.733 63.200 -0.112 0.000 0.775 74 S HN 1.019 nan 8.310 nan 0.000 0.525 75 G N 1.056 109.752 108.800 -0.174 0.000 2.349 75 G HA2 0.443 4.404 3.960 0.001 0.000 0.294 75 G HA3 0.443 4.404 3.960 0.001 0.000 0.294 75 G C -3.546 171.288 174.900 -0.111 0.000 1.380 75 G CA -0.982 44.035 45.100 -0.138 0.000 0.811 75 G HN 0.057 nan 8.290 nan 0.000 0.519 76 P HA 0.400 nan 4.420 nan 0.000 0.269 76 P C -0.603 176.671 177.300 -0.043 0.000 1.209 76 P CA 0.029 63.103 63.100 -0.043 0.000 0.776 76 P CB 1.628 33.308 31.700 -0.034 0.000 0.876 77 V N 3.510 123.419 119.914 -0.009 0.000 2.709 77 V HA 0.174 4.295 4.120 0.001 0.000 0.308 77 V C 0.104 176.179 176.094 -0.032 0.000 1.062 77 V CA -0.802 61.489 62.300 -0.015 0.000 0.901 77 V CB 2.564 34.416 31.823 0.048 0.000 1.003 77 V HN 0.233 nan 8.190 nan 0.000 0.425 78 V N 4.612 124.486 119.914 -0.068 0.000 2.304 78 V HA 0.583 4.703 4.120 0.001 0.000 0.269 78 V C 0.684 176.687 176.094 -0.152 0.000 1.036 78 V CA -0.343 61.917 62.300 -0.068 0.000 0.840 78 V CB 1.108 32.907 31.823 -0.040 0.000 1.036 78 V HN 0.981 nan 8.190 nan 0.000 0.466 79 A N 7.531 130.255 122.820 -0.159 0.000 2.340 79 A HA 0.931 5.252 4.320 0.001 0.000 0.268 79 A C -0.139 177.472 177.584 0.045 0.000 1.100 79 A CA -0.290 51.594 52.037 -0.255 0.000 0.803 79 A CB 0.553 19.402 19.000 -0.252 0.000 1.043 79 A HN 1.035 nan 8.150 nan 0.000 0.488 80 M N 0.402 119.970 119.600 -0.053 0.000 2.562 80 M HA 0.634 5.115 4.480 0.001 0.000 0.281 80 M C -2.030 174.123 176.300 -0.245 0.000 1.195 80 M CA -0.752 54.504 55.300 -0.074 0.000 0.888 80 M CB 1.870 34.359 32.600 -0.186 0.000 1.731 80 M HN 0.217 nan 8.290 nan 0.000 0.493 81 V N 2.418 122.073 119.914 -0.431 0.000 2.443 81 V HA 0.597 4.718 4.120 0.001 0.000 0.293 81 V C -1.190 174.640 176.094 -0.441 0.000 1.021 81 V CA -0.225 61.857 62.300 -0.364 0.000 0.848 81 V CB 1.504 33.034 31.823 -0.489 0.000 0.998 81 V HN 0.747 nan 8.190 nan 0.000 0.424 82 F N 2.391 122.210 119.950 -0.219 0.000 2.450 82 F HA 0.678 5.205 4.527 0.001 0.000 0.328 82 F C 0.431 176.131 175.800 -0.168 0.000 1.068 82 F CA -0.448 57.446 58.000 -0.178 0.000 1.007 82 F CB 1.621 40.485 39.000 -0.227 0.000 1.251 82 F HN 0.464 nan 8.300 nan 0.000 0.492 83 E N 0.264 120.543 120.200 0.133 0.000 2.356 83 E HA 0.646 4.997 4.350 0.001 0.000 0.275 83 E C -0.982 175.716 176.600 0.162 0.000 0.904 83 E CA -0.729 55.702 56.400 0.051 0.000 0.757 83 E CB 2.390 32.107 29.700 0.028 0.000 1.232 83 E HN 0.843 nan 8.360 nan 0.000 0.442 84 G N 2.257 111.126 108.800 0.116 0.000 2.350 84 G HA2 0.025 3.986 3.960 0.001 0.000 0.304 84 G HA3 0.025 3.986 3.960 0.001 0.000 0.304 84 G C -1.447 173.608 174.900 0.258 0.000 1.421 84 G CA -0.723 44.590 45.100 0.355 0.000 0.934 84 G HN 0.558 nan 8.290 nan 0.000 0.632 85 K N 0.127 120.798 120.400 0.451 0.000 2.472 85 K HA 0.434 4.755 4.320 0.001 0.000 0.280 85 K C 1.395 178.151 176.600 0.259 0.000 1.028 85 K CA 1.462 57.945 56.287 0.326 0.000 1.045 85 K CB 0.038 32.802 32.500 0.440 0.000 0.902 85 K HN 2.322 nan 8.250 nan 0.000 0.478 86 G N 3.028 111.907 108.800 0.130 0.000 2.321 86 G HA2 -0.296 3.665 3.960 0.001 0.000 0.287 86 G HA3 -0.296 3.665 3.960 0.001 0.000 0.287 86 G C 0.611 175.528 174.900 0.028 0.000 1.018 86 G CA 0.401 45.554 45.100 0.089 0.000 0.855 86 G HN 0.641 nan 8.290 nan 0.000 0.507 87 V N -0.604 119.227 119.914 -0.138 0.000 2.469 87 V HA -0.195 3.926 4.120 0.001 0.000 0.251 87 V C 2.685 178.622 176.094 -0.261 0.000 1.064 87 V CA 2.840 64.841 62.300 -0.498 0.000 1.066 87 V CB -0.149 31.229 31.823 -0.741 0.000 0.667 87 V HN 0.446 nan 8.190 nan 0.000 0.461 88 V N 0.679 120.521 119.914 -0.120 0.000 2.295 88 V HA -0.176 3.945 4.120 0.001 0.000 0.246 88 V C 2.862 178.949 176.094 -0.012 0.000 1.049 88 V CA 2.180 64.447 62.300 -0.056 0.000 1.024 88 V CB -1.368 30.446 31.823 -0.016 0.000 0.648 88 V HN 0.648 nan 8.190 nan 0.000 0.447 89 A N -0.925 121.902 122.820 0.013 0.000 1.930 89 A HA -0.187 4.134 4.320 0.001 0.000 0.217 89 A C 2.533 180.154 177.584 0.061 0.000 1.175 89 A CA 2.032 54.092 52.037 0.038 0.000 0.627 89 A CB -0.678 18.349 19.000 0.044 0.000 0.815 89 A HN 0.448 nan 8.150 nan 0.000 0.443 90 S N -0.500 115.255 115.700 0.092 0.000 2.355 90 S HA -0.008 4.463 4.470 0.001 0.000 0.222 90 S C 2.233 176.948 174.600 0.192 0.000 1.031 90 S CA 1.455 59.756 58.200 0.170 0.000 0.993 90 S CB -0.484 62.925 63.200 0.349 0.000 0.859 90 S HN 0.778 nan 8.310 nan 0.000 0.453 91 A N 2.704 125.625 122.820 0.168 0.000 1.859 91 A HA -0.147 4.174 4.320 0.001 0.000 0.217 91 A C 2.257 179.946 177.584 0.176 0.000 1.198 91 A CA 1.472 53.662 52.037 0.255 0.000 0.629 91 A CB -0.752 18.240 19.000 -0.013 0.000 0.830 91 A HN 0.458 nan 8.150 nan 0.000 0.446 92 R N -1.035 119.509 120.500 0.074 0.000 2.094 92 R HA -0.170 4.171 4.340 0.001 0.000 0.239 92 R C 2.122 178.455 176.300 0.055 0.000 1.137 92 R CA 1.604 57.733 56.100 0.048 0.000 0.943 92 R CB -1.444 28.872 30.300 0.027 0.000 0.850 92 R HN 0.530 nan 8.270 nan 0.000 0.433 93 L N 1.022 122.279 121.223 0.056 0.000 1.990 93 L HA -0.183 4.158 4.340 0.001 0.000 0.213 93 L C 2.403 179.289 176.870 0.026 0.000 1.072 93 L CA 1.844 56.706 54.840 0.037 0.000 0.755 93 L CB -0.486 41.596 42.059 0.038 0.000 0.889 93 L HN 0.148 nan 8.230 nan 0.000 0.432 94 M N -1.357 118.264 119.600 0.036 0.000 2.159 94 M HA -0.232 4.249 4.480 0.001 0.000 0.263 94 M C 2.210 178.514 176.300 0.008 0.000 1.063 94 M CA 1.811 57.097 55.300 -0.024 0.000 1.110 94 M CB -0.442 32.083 32.600 -0.125 0.000 1.374 94 M HN 0.274 nan 8.290 nan 0.000 0.411 95 I N -0.289 120.329 120.570 0.080 0.000 2.315 95 I HA -0.092 4.079 4.170 0.001 0.000 0.248 95 I C 1.402 177.548 176.117 0.047 0.000 1.117 95 I CA 0.962 62.316 61.300 0.089 0.000 1.404 95 I CB -0.654 37.402 38.000 0.094 0.000 1.071 95 I HN 0.527 nan 8.210 nan 0.000 0.419 96 G N 0.194 109.011 108.800 0.028 0.000 2.500 96 G HA2 -0.124 3.837 3.960 0.001 0.000 0.209 96 G HA3 -0.124 3.837 3.960 0.001 0.000 0.209 96 G C -0.470 174.437 174.900 0.012 0.000 1.283 96 G CA -0.397 44.710 45.100 0.011 0.000 0.960 96 G HN 0.377 nan 8.290 nan 0.000 0.528 97 V N -1.965 117.951 119.914 0.002 0.000 2.834 97 V HA 0.775 4.896 4.120 0.001 0.000 0.313 97 V C 1.914 178.003 176.094 -0.008 0.000 1.060 97 V CA 0.852 63.151 62.300 -0.002 0.000 0.989 97 V CB 0.674 32.492 31.823 -0.007 0.000 1.041 97 V HN 1.912 nan 8.190 nan 0.000 0.459 98 T N 0.553 115.095 114.554 -0.019 0.000 2.592 98 T HA -0.268 4.083 4.350 0.001 0.000 0.267 98 T C 0.986 175.657 174.700 -0.048 0.000 1.060 98 T CA 2.134 64.207 62.100 -0.043 0.000 1.167 98 T CB -0.741 68.083 68.868 -0.073 0.000 0.863 98 T HN 0.809 nan 8.240 nan 0.000 0.431 99 N N 2.714 121.388 118.700 -0.043 0.000 2.411 99 N HA 0.208 4.949 4.740 0.001 0.000 0.259 99 N C -2.186 173.309 175.510 -0.026 0.000 1.103 99 N CA -2.450 50.575 53.050 -0.041 0.000 0.954 99 N CB 1.473 39.938 38.487 -0.037 0.000 1.085 99 N HN -0.023 nan 8.380 nan 0.000 0.485 100 P HA -0.090 nan 4.420 nan 0.000 0.219 100 P C 1.138 178.428 177.300 -0.017 0.000 1.146 100 P CA 0.958 64.053 63.100 -0.009 0.000 0.808 100 P CB 0.284 31.986 31.700 0.004 0.000 0.779 101 L N -1.292 119.919 121.223 -0.020 0.000 2.201 101 L HA -0.082 4.259 4.340 0.001 0.000 0.212 101 L C 2.184 179.041 176.870 -0.023 0.000 1.105 101 L CA 1.435 56.262 54.840 -0.021 0.000 0.775 101 L CB -0.916 41.131 42.059 -0.020 0.000 0.913 101 L HN -0.072 nan 8.230 nan 0.000 0.440 102 A N -1.771 121.036 122.820 -0.022 0.000 2.275 102 A HA 0.195 4.515 4.320 0.001 0.000 0.212 102 A C 0.945 178.516 177.584 -0.022 0.000 1.201 102 A CA -0.061 51.964 52.037 -0.021 0.000 0.843 102 A CB -0.091 18.898 19.000 -0.018 0.000 0.873 102 A HN 0.216 nan 8.150 nan 0.000 0.492 103 S N 1.067 116.752 115.700 -0.024 0.000 2.475 103 S HA 0.559 5.030 4.470 0.001 0.000 0.281 103 S C 0.530 175.107 174.600 -0.039 0.000 1.198 103 S CA -0.245 57.939 58.200 -0.026 0.000 1.063 103 S CB 1.186 64.373 63.200 -0.021 0.000 0.972 103 S HN 0.646 nan 8.310 nan 0.000 0.486 104 A N 5.130 127.927 122.820 -0.038 0.000 2.466 104 A HA 0.415 4.736 4.320 0.001 0.000 0.238 104 A C -2.415 175.128 177.584 -0.067 0.000 1.074 104 A CA -1.055 50.953 52.037 -0.047 0.000 0.774 104 A CB -0.560 18.416 19.000 -0.040 0.000 1.015 104 A HN 0.474 nan 8.150 nan 0.000 0.498 105 P HA 0.321 nan 4.420 nan 0.000 0.269 105 P C 1.071 178.308 177.300 -0.105 0.000 1.209 105 P CA 1.692 64.729 63.100 -0.104 0.000 0.776 105 P CB 0.815 32.461 31.700 -0.090 0.000 0.876 106 G N 1.090 109.808 108.800 -0.137 0.000 2.279 106 G HA2 -0.224 3.737 3.960 0.001 0.000 0.223 106 G HA3 -0.224 3.737 3.960 0.001 0.000 0.223 106 G C 0.418 175.247 174.900 -0.118 0.000 1.015 106 G CA 0.252 45.279 45.100 -0.122 0.000 0.621 106 G HN 0.798 nan 8.290 nan 0.000 0.506 107 S N 0.180 115.818 115.700 -0.104 0.000 2.669 107 S HA 0.726 5.197 4.470 0.001 0.000 0.270 107 S C 1.557 176.119 174.600 -0.063 0.000 1.225 107 S CA -0.110 58.047 58.200 -0.071 0.000 0.991 107 S CB 1.637 64.812 63.200 -0.043 0.000 0.987 107 S HN 0.352 nan 8.310 nan 0.000 0.552 108 I N 0.919 121.500 120.570 0.018 0.000 2.133 108 I HA -0.134 4.037 4.170 0.001 0.000 0.238 108 I C 2.912 179.118 176.117 0.149 0.000 1.074 108 I CA 1.225 62.612 61.300 0.145 0.000 1.342 108 I CB -0.305 37.809 38.000 0.190 0.000 1.053 108 I HN 0.678 nan 8.210 nan 0.000 0.404 109 R N 0.559 121.114 120.500 0.091 0.000 2.148 109 R HA -0.077 4.264 4.340 0.001 0.000 0.227 109 R C 2.237 178.542 176.300 0.009 0.000 1.103 109 R CA 1.288 57.431 56.100 0.072 0.000 0.983 109 R CB -0.564 29.765 30.300 0.048 0.000 0.874 109 R HN 0.456 nan 8.270 nan 0.000 0.451 110 G N 0.443 109.218 108.800 -0.041 0.000 2.511 110 G HA2 -0.155 3.806 3.960 0.001 0.000 0.217 110 G HA3 -0.155 3.806 3.960 0.001 0.000 0.217 110 G C 0.831 175.637 174.900 -0.156 0.000 1.133 110 G CA 0.321 45.373 45.100 -0.080 0.000 0.792 110 G HN 0.179 nan 8.290 nan 0.000 0.539 111 D N -0.274 119.950 120.400 -0.293 0.000 2.301 111 D HA 0.103 4.744 4.640 0.001 0.000 0.206 111 D C 1.051 176.944 176.300 -0.678 0.000 0.979 111 D CA 0.467 54.115 54.000 -0.586 0.000 0.874 111 D CB 0.180 40.385 40.800 -0.992 0.000 0.968 111 D HN 0.422 nan 8.370 nan 0.000 0.510 112 F N -0.226 119.721 119.950 -0.005 0.000 2.798 112 F HA 0.351 4.879 4.527 0.001 0.000 0.328 112 F C 1.221 177.024 175.800 0.004 0.000 1.098 112 F CA -0.621 57.380 58.000 0.002 0.000 1.172 112 F CB 0.533 39.538 39.000 0.008 0.000 1.072 112 F HN -0.241 nan 8.300 nan 0.000 0.555 113 G N -0.056 108.831 108.800 0.145 0.000 2.434 113 G HA2 0.512 4.473 3.960 0.001 0.000 0.330 113 G HA3 0.512 4.473 3.960 0.001 0.000 0.330 113 G C -0.197 174.727 174.900 0.041 0.000 1.155 113 G CA -0.215 44.941 45.100 0.092 0.000 0.917 113 G HN -0.046 nan 8.290 nan 0.000 0.493 114 V N -0.061 119.868 119.914 0.024 0.000 3.221 114 V HA 0.251 4.372 4.120 0.001 0.000 0.254 114 V C -0.322 175.764 176.094 -0.014 0.000 1.586 114 V CA 0.564 62.866 62.300 0.004 0.000 1.074 114 V CB 0.623 32.451 31.823 0.008 0.000 0.912 114 V HN 0.710 nan 8.190 nan 0.000 0.426 115 D N -1.335 119.051 120.400 -0.024 0.000 2.350 115 D HA 0.416 5.057 4.640 0.001 0.000 0.245 115 D C 0.954 177.216 176.300 -0.063 0.000 1.036 115 D CA -0.056 53.915 54.000 -0.047 0.000 0.848 115 D CB 2.474 43.237 40.800 -0.062 0.000 1.307 115 D HN -0.097 nan 8.370 nan 0.000 0.469 116 V N 2.680 122.548 119.914 -0.077 0.000 2.490 116 V HA -0.031 4.090 4.120 0.001 0.000 0.250 116 V C 2.247 178.258 176.094 -0.138 0.000 1.061 116 V CA 2.014 64.251 62.300 -0.104 0.000 1.064 116 V CB -0.733 31.017 31.823 -0.122 0.000 0.670 116 V HN 0.771 nan 8.190 nan 0.000 0.461 117 G N 0.442 109.152 108.800 -0.149 0.000 2.408 117 G HA2 -0.136 3.824 3.960 0.001 0.000 0.217 117 G HA3 -0.136 3.824 3.960 0.001 0.000 0.217 117 G C 1.034 175.756 174.900 -0.297 0.000 1.150 117 G CA 0.163 45.135 45.100 -0.214 0.000 0.776 117 G HN 0.417 nan 8.290 nan 0.000 0.542 118 R N 1.196 121.563 120.500 -0.221 0.000 2.664 118 R HA 0.185 4.526 4.340 0.001 0.000 0.281 118 R C -0.450 175.833 176.300 -0.029 0.000 1.383 118 R CA -0.532 55.463 56.100 -0.175 0.000 1.563 118 R CB 0.041 30.251 30.300 -0.149 0.000 1.131 118 R HN 0.446 nan 8.270 nan 0.000 0.599 119 N N 1.181 119.886 118.700 0.008 0.000 2.380 119 N HA 0.084 4.825 4.740 0.001 0.000 0.255 119 N C 0.646 176.213 175.510 0.095 0.000 1.158 119 N CA -0.517 52.559 53.050 0.043 0.000 0.878 119 N CB 0.012 38.507 38.487 0.014 0.000 1.138 119 N HN 0.339 nan 8.380 nan 0.000 0.509 120 I N -1.589 119.055 120.570 0.122 0.000 4.497 120 I HA -0.363 3.808 4.170 0.001 0.000 0.059 120 I C 0.377 176.571 176.117 0.129 0.000 0.607 120 I CA 1.844 63.221 61.300 0.127 0.000 0.958 120 I CB -0.979 37.089 38.000 0.113 0.000 0.864 120 I HN 0.487 nan 8.210 nan 0.000 0.166 121 I N -1.667 118.983 120.570 0.133 0.000 3.174 121 I HA 0.578 4.749 4.170 0.001 0.000 0.313 121 I C -0.893 175.332 176.117 0.179 0.000 1.155 121 I CA -0.800 60.575 61.300 0.124 0.000 0.977 121 I CB 2.235 40.291 38.000 0.093 0.000 1.248 121 I HN 0.287 nan 8.210 nan 0.000 0.453 122 H N 2.837 121.945 119.070 0.063 0.000 2.679 122 H HA 0.764 5.321 4.556 0.001 0.000 0.360 122 H C -1.099 174.262 175.328 0.055 0.000 1.105 122 H CA -0.299 55.825 56.048 0.126 0.000 1.196 122 H CB 2.053 31.979 29.762 0.273 0.000 1.636 122 H HN 0.731 nan 8.280 nan 0.000 0.531 123 G N 2.201 110.630 108.800 -0.618 0.000 2.591 123 G HA2 0.420 4.380 3.960 0.001 0.000 0.306 123 G HA3 0.420 4.380 3.960 0.001 0.000 0.306 123 G C -1.025 173.597 174.900 -0.462 0.000 1.334 123 G CA -0.877 43.970 45.100 -0.423 0.000 0.981 123 G HN 0.670 nan 8.290 nan 0.000 0.491 124 S N 0.561 116.175 115.700 -0.143 0.000 2.549 124 S HA 0.107 4.577 4.470 0.001 0.000 0.286 124 S C 1.079 175.694 174.600 0.024 0.000 1.314 124 S CA 0.098 58.334 58.200 0.059 0.000 1.062 124 S CB 1.269 64.570 63.200 0.167 0.000 0.865 124 S HN 0.796 nan 8.310 nan 0.000 0.498 125 D N 0.781 121.226 120.400 0.074 0.000 2.305 125 D HA 0.004 4.645 4.640 0.001 0.000 0.206 125 D C 0.665 177.000 176.300 0.059 0.000 0.974 125 D CA 0.322 54.360 54.000 0.063 0.000 0.871 125 D CB -0.044 40.811 40.800 0.091 0.000 0.947 125 D HN 0.441 nan 8.370 nan 0.000 0.516 126 S N -1.516 114.225 115.700 0.069 0.000 2.588 126 S HA 0.381 4.852 4.470 0.001 0.000 0.275 126 S C 0.631 175.265 174.600 0.056 0.000 1.130 126 S CA -0.672 57.562 58.200 0.056 0.000 0.855 126 S CB 1.785 65.018 63.200 0.056 0.000 1.116 126 S HN -0.179 nan 8.310 nan 0.000 0.472 127 V N 1.689 121.628 119.914 0.043 0.000 2.568 127 V HA -0.142 3.979 4.120 0.001 0.000 0.253 127 V C 2.320 178.444 176.094 0.049 0.000 1.072 127 V CA 2.422 64.746 62.300 0.040 0.000 1.084 127 V CB -1.153 30.688 31.823 0.029 0.000 0.676 127 V HN 0.886 nan 8.190 nan 0.000 0.469 128 E N 0.202 120.432 120.200 0.050 0.000 2.028 128 E HA -0.135 4.216 4.350 0.001 0.000 0.191 128 E C 2.421 179.061 176.600 0.066 0.000 0.988 128 E CA 1.689 58.119 56.400 0.050 0.000 0.799 128 E CB -0.577 29.149 29.700 0.044 0.000 0.755 128 E HN 0.554 nan 8.360 nan 0.000 0.447 129 S N 0.573 116.323 115.700 0.084 0.000 2.453 129 S HA -0.030 4.441 4.470 0.001 0.000 0.231 129 S C 1.925 176.611 174.600 0.143 0.000 1.005 129 S CA 0.673 58.943 58.200 0.116 0.000 0.949 129 S CB -0.200 63.086 63.200 0.144 0.000 0.774 129 S HN 0.376 nan 8.310 nan 0.000 0.510 130 A N 3.200 126.096 122.820 0.126 0.000 1.835 130 A HA -0.174 4.147 4.320 0.001 0.000 0.215 130 A C 1.867 179.521 177.584 0.118 0.000 1.199 130 A CA 1.650 53.772 52.037 0.142 0.000 0.615 130 A CB -1.088 17.970 19.000 0.096 0.000 0.838 130 A HN 0.610 nan 8.150 nan 0.000 0.444 131 N N -0.860 117.888 118.700 0.081 0.000 2.132 131 N HA -0.260 4.481 4.740 0.001 0.000 0.191 131 N C 2.077 177.627 175.510 0.067 0.000 1.015 131 N CA 1.536 54.624 53.050 0.064 0.000 0.864 131 N CB -0.219 38.296 38.487 0.047 0.000 1.006 131 N HN 0.549 nan 8.380 nan 0.000 0.430 132 R N 1.532 122.075 120.500 0.071 0.000 2.055 132 R HA -0.066 4.275 4.340 0.001 0.000 0.226 132 R C 1.796 178.138 176.300 0.069 0.000 1.135 132 R CA 1.196 57.335 56.100 0.064 0.000 0.959 132 R CB 0.015 30.353 30.300 0.064 0.000 0.854 132 R HN 0.235 nan 8.270 nan 0.000 0.431 133 E N 0.442 120.696 120.200 0.090 0.000 2.085 133 E HA -0.210 4.141 4.350 0.001 0.000 0.194 133 E C 2.051 178.587 176.600 -0.106 0.000 0.994 133 E CA 1.683 58.097 56.400 0.024 0.000 0.801 133 E CB -0.119 29.638 29.700 0.096 0.000 0.743 133 E HN 0.400 nan 8.360 nan 0.000 0.453 134 I N 1.003 121.593 120.570 0.034 0.000 2.099 134 I HA -0.300 3.870 4.170 0.001 0.000 0.239 134 I C 2.547 178.785 176.117 0.202 0.000 1.066 134 I CA 1.117 62.524 61.300 0.179 0.000 1.324 134 I CB -0.441 37.655 38.000 0.161 0.000 1.037 134 I HN 0.093 nan 8.210 nan 0.000 0.401 135 A N 0.597 123.488 122.820 0.118 0.000 2.084 135 A HA -0.169 4.152 4.320 0.001 0.000 0.221 135 A C 2.295 179.911 177.584 0.054 0.000 1.161 135 A CA 1.466 53.556 52.037 0.088 0.000 0.653 135 A CB -0.710 18.322 19.000 0.053 0.000 0.802 135 A HN 0.429 nan 8.150 nan 0.000 0.457 136 L N -3.193 118.050 121.223 0.033 0.000 2.102 136 L HA -0.105 4.236 4.340 0.001 0.000 0.202 136 L C 2.343 179.119 176.870 -0.157 0.000 1.076 136 L CA 1.154 55.947 54.840 -0.078 0.000 0.761 136 L CB -0.501 41.484 42.059 -0.122 0.000 0.921 136 L HN 0.637 nan 8.230 nan 0.000 0.444 137 W N -1.181 119.953 121.300 -0.278 0.000 2.942 137 W HA 0.103 4.764 4.660 0.001 0.000 0.263 137 W C 0.176 176.380 176.519 -0.525 0.000 1.296 137 W CA -0.338 56.756 57.345 -0.418 0.000 1.504 137 W CB 0.074 29.207 29.460 -0.544 0.000 1.096 137 W HN -0.176 nan 8.180 nan 0.000 0.639 138 F N 1.761 121.809 119.950 0.164 0.000 2.493 138 F HA 0.344 4.872 4.527 0.001 0.000 0.329 138 F C 0.355 176.186 175.800 0.050 0.000 1.126 138 F CA -1.560 56.505 58.000 0.107 0.000 0.937 138 F CB 1.002 40.064 39.000 0.104 0.000 1.146 138 F HN -0.523 nan 8.300 nan 0.000 0.442 139 K N 4.364 124.877 120.400 0.189 0.000 2.326 139 K HA 0.170 4.491 4.320 0.001 0.000 0.275 139 K C -1.818 174.863 176.600 0.136 0.000 1.018 139 K CA -1.782 54.572 56.287 0.112 0.000 0.962 139 K CB 0.554 33.095 32.500 0.068 0.000 0.953 139 K HN 0.269 nan 8.250 nan 0.000 0.475 140 P HA -0.182 nan 4.420 nan 0.000 0.222 140 P C 0.299 177.627 177.300 0.047 0.000 1.142 140 P CA 1.356 64.494 63.100 0.063 0.000 0.788 140 P CB 0.340 32.064 31.700 0.040 0.000 0.767 141 E N 0.623 120.855 120.200 0.053 0.000 2.152 141 E HA -0.130 4.221 4.350 0.001 0.000 0.192 141 E C 1.511 178.139 176.600 0.047 0.000 0.983 141 E CA 0.728 57.152 56.400 0.039 0.000 0.818 141 E CB -0.371 29.351 29.700 0.036 0.000 0.758 141 E HN 0.508 nan 8.360 nan 0.000 0.467 142 E N 0.750 121.002 120.200 0.087 0.000 2.485 142 E HA 0.033 4.384 4.350 0.001 0.000 0.194 142 E C -0.129 176.487 176.600 0.027 0.000 1.098 142 E CA 0.193 56.659 56.400 0.109 0.000 0.878 142 E CB -0.011 29.846 29.700 0.262 0.000 0.939 142 E HN 0.232 nan 8.360 nan 0.000 0.503 143 L N 1.269 122.481 121.223 -0.018 0.000 2.365 143 L HA 0.325 4.666 4.340 0.001 0.000 0.273 143 L C -0.026 176.804 176.870 -0.067 0.000 1.000 143 L CA -1.193 53.589 54.840 -0.096 0.000 0.819 143 L CB 1.625 43.617 42.059 -0.111 0.000 1.284 143 L HN -0.022 nan 8.230 nan 0.000 0.418 144 L N 2.320 123.493 121.223 -0.084 0.000 2.601 144 L HA -0.029 4.312 4.340 0.001 0.000 0.277 144 L C 1.636 178.480 176.870 -0.044 0.000 1.219 144 L CA 0.640 55.446 54.840 -0.057 0.000 0.915 144 L CB 0.961 42.983 42.059 -0.062 0.000 1.160 144 L HN 0.891 nan 8.230 nan 0.000 0.494 145 T N -0.226 114.311 114.554 -0.028 0.000 3.023 145 T HA -0.001 4.350 4.350 0.001 0.000 0.266 145 T C 0.592 175.279 174.700 -0.021 0.000 1.093 145 T CA 0.291 62.378 62.100 -0.021 0.000 1.129 145 T CB 0.402 69.262 68.868 -0.013 0.000 0.899 145 T HN 0.491 nan 8.240 nan 0.000 0.491 146 E N -0.411 119.776 120.200 -0.022 0.000 2.383 146 E HA 0.650 5.001 4.350 0.001 0.000 0.275 146 E C -1.910 174.678 176.600 -0.019 0.000 0.918 146 E CA -0.870 55.518 56.400 -0.019 0.000 0.764 146 E CB 2.473 32.165 29.700 -0.014 0.000 1.252 146 E HN 0.034 nan 8.360 nan 0.000 0.449 147 V N 2.917 122.821 119.914 -0.017 0.000 2.841 147 V HA 0.550 4.671 4.120 0.001 0.000 0.310 147 V C -1.321 174.772 176.094 -0.001 0.000 1.090 147 V CA -0.945 61.350 62.300 -0.007 0.000 0.930 147 V CB 2.150 33.969 31.823 -0.007 0.000 1.014 147 V HN 0.739 nan 8.190 nan 0.000 0.425 148 K N 3.564 123.974 120.400 0.017 0.000 2.664 148 K HA 0.612 4.933 4.320 0.001 0.000 0.234 148 K C -2.891 173.744 176.600 0.058 0.000 0.980 148 K CA -1.207 55.096 56.287 0.026 0.000 0.996 148 K CB 1.675 34.187 32.500 0.020 0.000 1.190 148 K HN 0.465 nan 8.250 nan 0.000 0.479 149 P HA 0.054 nan 4.420 nan 0.000 0.276 149 P C -0.654 176.732 177.300 0.144 0.000 1.244 149 P CA -0.614 62.582 63.100 0.160 0.000 0.801 149 P CB 0.636 32.516 31.700 0.300 0.000 1.006 150 N N 1.899 120.672 118.700 0.123 0.000 2.223 150 N HA -0.076 4.665 4.740 0.001 0.000 0.271 150 N C -1.409 174.161 175.510 0.100 0.000 1.315 150 N CA -0.580 52.518 53.050 0.080 0.000 0.835 150 N CB 0.397 38.910 38.487 0.043 0.000 1.066 150 N HN 0.176 nan 8.380 nan 0.000 0.486 151 P HA -0.063 nan 4.420 nan 0.000 0.223 151 P C 0.501 177.843 177.300 0.069 0.000 1.144 151 P CA 0.950 64.099 63.100 0.081 0.000 0.783 151 P CB 0.238 31.969 31.700 0.051 0.000 0.771 152 N N -1.103 117.620 118.700 0.039 0.000 2.521 152 N HA -0.007 4.734 4.740 0.001 0.000 0.188 152 N C 1.148 176.642 175.510 -0.025 0.000 1.146 152 N CA 0.521 53.576 53.050 0.007 0.000 0.893 152 N CB -0.126 38.357 38.487 -0.007 0.000 0.975 152 N HN 0.168 nan 8.380 nan 0.000 0.451 153 L N -0.391 120.820 121.223 -0.019 0.000 2.102 153 L HA 0.081 4.422 4.340 0.001 0.000 0.202 153 L C 0.233 176.916 176.870 -0.312 0.000 1.076 153 L CA 1.259 55.983 54.840 -0.193 0.000 0.761 153 L CB -0.375 41.551 42.059 -0.221 0.000 0.921 153 L HN 0.023 nan 8.230 nan 0.000 0.444 154 Y N -1.638 118.669 120.300 0.012 0.000 2.621 154 Y HA 0.524 5.075 4.550 0.002 0.000 0.334 154 Y C 0.442 176.350 175.900 0.013 0.000 1.074 154 Y CA -1.430 56.681 58.100 0.018 0.000 1.149 154 Y CB 0.890 39.368 38.460 0.030 0.000 1.302 154 Y HN -0.131 nan 8.280 nan 0.000 0.501 155 E N 0.000 120.311 120.200 0.184 0.000 2.725 155 E HA 0.000 4.351 4.350 0.001 0.000 0.291 155 E CA 0.000 56.460 56.400 0.100 0.000 0.976 155 E CB 0.000 29.741 29.700 0.069 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440