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 3cma_1_D DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.901 175.800 0.168 0.000 0.967 10 F CA 0.000 58.085 58.000 0.142 0.000 1.383 10 F CB 0.000 39.073 39.000 0.121 0.000 1.145 11 H N 1.215 119.892 119.070 -0.654 0.000 2.439 11 H HA 0.296 4.852 4.556 -0.000 0.000 0.299 11 H C 1.733 176.956 175.328 -0.176 0.000 1.033 11 H CA 1.240 57.094 56.048 -0.323 0.000 1.348 11 H CB -0.648 28.801 29.762 -0.522 0.000 1.449 11 H HN 0.562 nan 8.280 nan 0.000 0.544 12 E N 0.765 120.376 120.200 -0.982 0.000 2.070 12 E HA -0.134 4.216 4.350 -0.000 0.000 0.197 12 E C 0.922 177.375 176.600 -0.245 0.000 1.004 12 E CA 1.303 57.343 56.400 -0.601 0.000 0.805 12 E CB 0.093 29.479 29.700 -0.522 0.000 0.744 12 E HN 0.226 nan 8.360 nan 0.000 0.451 13 M N 0.345 119.854 119.600 -0.152 0.000 2.719 13 M HA 0.151 4.631 4.480 -0.000 0.000 0.247 13 M C 0.766 177.082 176.300 0.027 0.000 1.287 13 M CA 0.450 55.732 55.300 -0.031 0.000 1.004 13 M CB 0.430 33.041 32.600 0.018 0.000 1.514 13 M HN 0.077 nan 8.290 nan 0.000 0.462 14 R N 0.294 120.778 120.500 -0.026 0.000 2.635 14 R HA 0.127 4.467 4.340 -0.000 0.000 0.241 14 R C -0.012 176.245 176.300 -0.071 0.000 0.941 14 R CA 0.177 56.261 56.100 -0.028 0.000 1.014 14 R CB 0.844 31.190 30.300 0.077 0.000 1.517 14 R HN 0.532 nan 8.270 nan 0.000 0.594 15 E N 3.410 123.574 120.200 -0.060 0.000 2.299 15 E HA 0.215 4.565 4.350 -0.000 0.000 0.272 15 E C -2.335 174.167 176.600 -0.164 0.000 1.043 15 E CA -1.932 54.434 56.400 -0.056 0.000 0.895 15 E CB 0.274 29.974 29.700 0.001 0.000 1.011 15 E HN -0.129 nan 8.360 nan 0.000 0.432 16 P HA -0.113 nan 4.420 nan 0.000 0.273 16 P C -0.476 176.351 177.300 -0.789 0.000 1.237 16 P CA 0.361 63.125 63.100 -0.561 0.000 0.813 16 P CB 0.377 31.655 31.700 -0.704 0.000 0.930 17 R N -1.284 118.742 120.500 -0.788 0.000 2.835 17 R HA 0.585 4.925 4.340 -0.000 0.000 0.271 17 R C -1.582 174.568 176.300 -0.250 0.000 1.013 17 R CA -0.893 54.923 56.100 -0.473 0.000 0.876 17 R CB 0.429 30.622 30.300 -0.178 0.000 1.348 17 R HN 0.169 nan 8.270 nan 0.000 0.453 18 I N 1.306 121.868 120.570 -0.013 0.000 2.355 18 I HA 0.187 4.357 4.170 -0.000 0.000 0.288 18 I C 0.940 177.053 176.117 -0.008 0.000 0.999 18 I CA -0.381 60.943 61.300 0.040 0.000 1.163 18 I CB 1.883 39.974 38.000 0.151 0.000 1.316 18 I HN 0.867 nan 8.210 nan 0.000 0.454 19 E N 7.049 127.216 120.200 -0.056 0.000 2.060 19 E HA -0.031 4.319 4.350 -0.000 0.000 0.189 19 E C -0.022 176.566 176.600 -0.020 0.000 0.974 19 E CA 0.890 57.261 56.400 -0.047 0.000 0.808 19 E CB 0.541 30.180 29.700 -0.101 0.000 0.768 19 E HN 0.665 nan 8.360 nan 0.000 0.453 20 K N -1.259 119.119 120.400 -0.036 0.000 2.587 20 K HA 0.431 4.751 4.320 -0.000 0.000 0.276 20 K C -1.539 175.021 176.600 -0.066 0.000 0.956 20 K CA -0.883 55.379 56.287 -0.041 0.000 0.857 20 K CB 2.106 34.580 32.500 -0.045 0.000 1.431 20 K HN -0.131 nan 8.250 nan 0.000 0.420 21 V N 1.768 121.634 119.914 -0.080 0.000 2.407 21 V HA 0.351 4.471 4.120 -0.000 0.000 0.291 21 V C -0.895 175.090 176.094 -0.183 0.000 1.018 21 V CA -0.825 61.406 62.300 -0.116 0.000 0.842 21 V CB 1.590 33.382 31.823 -0.051 0.000 0.996 21 V HN 0.590 nan 8.190 nan 0.000 0.426 22 V N 5.971 125.770 119.914 -0.192 0.000 2.313 22 V HA 0.389 4.509 4.120 -0.000 0.000 0.278 22 V C 0.053 176.027 176.094 -0.200 0.000 1.017 22 V CA -0.652 61.536 62.300 -0.186 0.000 0.823 22 V CB 1.707 33.441 31.823 -0.148 0.000 1.010 22 V HN 0.735 nan 8.190 nan 0.000 0.443 23 V N 2.955 122.728 119.914 -0.236 0.000 2.509 23 V HA 0.765 4.885 4.120 -0.000 0.000 0.284 23 V C -0.315 175.746 176.094 -0.054 0.000 1.047 23 V CA -0.042 62.141 62.300 -0.194 0.000 0.952 23 V CB 1.335 32.972 31.823 -0.311 0.000 0.988 23 V HN 1.028 nan 8.190 nan 0.000 0.469 24 H N 5.045 124.027 119.070 -0.147 0.000 3.064 24 H HA 0.530 5.086 4.556 -0.000 0.000 0.352 24 H C -2.105 173.167 175.328 -0.093 0.000 1.260 24 H CA -1.316 54.664 56.048 -0.113 0.000 1.160 24 H CB 2.163 31.859 29.762 -0.109 0.000 1.879 24 H HN 0.751 nan 8.280 nan 0.000 0.544 25 M N 2.872 121.938 119.600 -0.891 0.000 2.046 25 M HA 0.278 4.758 4.480 -0.000 0.000 0.309 25 M C 0.437 176.207 176.300 -0.883 0.000 0.935 25 M CA -0.710 54.150 55.300 -0.734 0.000 0.915 25 M CB 1.921 34.324 32.600 -0.327 0.000 1.474 25 M HN 0.816 nan 8.290 nan 0.000 0.415 26 G N 4.156 112.477 108.800 -0.798 0.000 2.985 26 G HA2 0.355 4.315 3.960 -0.000 0.000 0.282 26 G HA3 0.355 4.315 3.960 -0.000 0.000 0.282 26 G C 0.652 175.452 174.900 -0.167 0.000 0.791 26 G CA -0.272 44.701 45.100 -0.212 0.000 1.934 26 G HN 0.741 nan 8.290 nan 0.000 0.563 27 I N 1.151 121.587 120.570 -0.223 0.000 2.286 27 I HA 0.159 4.329 4.170 -0.000 0.000 0.191 27 I C 1.986 177.917 176.117 -0.310 0.000 1.044 27 I CA 1.478 62.611 61.300 -0.279 0.000 1.359 27 I CB -0.013 37.773 38.000 -0.358 0.000 1.159 27 I HN 0.444 nan 8.210 nan 0.000 0.406 28 G N -0.710 107.814 108.800 -0.461 0.000 4.569 28 G HA2 0.193 4.153 3.960 -0.000 0.000 0.221 28 G HA3 0.193 4.153 3.960 -0.000 0.000 0.221 28 G C -0.372 174.362 174.900 -0.276 0.000 0.778 28 G CA 0.020 44.934 45.100 -0.309 0.000 1.115 28 G HN 0.854 nan 8.290 nan 0.000 0.774 36 N N 1.957 120.657 118.700 0.000 0.000 2.443 36 N HA -0.050 4.690 4.740 -0.000 0.000 0.184 36 N C 1.455 176.957 175.510 -0.014 0.000 1.037 36 N CA 1.695 54.745 53.050 -0.000 0.000 0.896 36 N CB -0.410 38.085 38.487 0.014 0.000 0.959 36 N HN 0.775 nan 8.380 nan 0.000 0.442 37 A N 1.171 123.973 122.820 -0.030 0.000 2.066 37 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 37 A C 2.078 179.636 177.584 -0.044 0.000 1.157 37 A CA 0.663 52.673 52.037 -0.045 0.000 0.670 37 A CB -0.426 18.527 19.000 -0.077 0.000 0.804 37 A HN 0.349 nan 8.150 nan 0.000 0.453 38 E N 0.583 120.759 120.200 -0.040 0.000 2.070 38 E HA -0.243 4.107 4.350 -0.000 0.000 0.197 38 E C 1.277 177.861 176.600 -0.026 0.000 1.004 38 E CA 1.364 57.743 56.400 -0.036 0.000 0.805 38 E CB -0.324 29.359 29.700 -0.029 0.000 0.744 38 E HN 0.617 nan 8.360 nan 0.000 0.451 39 D N 0.916 121.305 120.400 -0.019 0.000 2.154 39 D HA -0.226 4.414 4.640 -0.000 0.000 0.190 39 D C 2.245 178.541 176.300 -0.007 0.000 1.003 39 D CA 1.833 55.826 54.000 -0.011 0.000 0.849 39 D CB -0.468 40.328 40.800 -0.007 0.000 0.942 39 D HN 0.414 nan 8.370 nan 0.000 0.446 40 I N -1.402 119.163 120.570 -0.008 0.000 2.286 40 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 40 I C 2.528 178.648 176.117 0.006 0.000 1.104 40 I CA 0.851 62.152 61.300 0.002 0.000 1.397 40 I CB -0.594 37.407 38.000 0.002 0.000 1.072 40 I HN -0.106 nan 8.210 nan 0.000 0.417 41 L N 1.779 122.995 121.223 -0.012 0.000 2.127 41 L HA -0.104 4.236 4.340 -0.000 0.000 0.211 41 L C 2.739 179.598 176.870 -0.020 0.000 1.089 41 L CA 1.518 56.346 54.840 -0.020 0.000 0.757 41 L CB -1.042 40.986 42.059 -0.051 0.000 0.899 41 L HN 0.482 nan 8.230 nan 0.000 0.434 42 G N -0.642 108.149 108.800 -0.016 0.000 2.484 42 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.218 42 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.218 42 G C 1.405 176.307 174.900 0.004 0.000 1.130 42 G CA 0.303 45.395 45.100 -0.014 0.000 0.784 42 G HN 0.447 nan 8.290 nan 0.000 0.543 43 E N -0.459 119.751 120.200 0.016 0.000 2.166 43 E HA 0.191 4.541 4.350 -0.000 0.000 0.192 43 E C 2.096 178.730 176.600 0.057 0.000 0.967 43 E CA -0.105 56.312 56.400 0.029 0.000 0.840 43 E CB 0.099 29.813 29.700 0.024 0.000 0.795 43 E HN 0.396 nan 8.360 nan 0.000 0.470 44 I N 1.631 122.248 120.570 0.079 0.000 3.111 44 I HA -0.134 4.036 4.170 -0.000 0.000 0.272 44 I C 1.857 178.128 176.117 0.257 0.000 1.268 44 I CA 1.137 62.532 61.300 0.159 0.000 1.467 44 I CB 0.121 38.234 38.000 0.189 0.000 1.087 44 I HN 0.202 nan 8.210 nan 0.000 0.467 45 T N -3.691 110.929 114.554 0.111 0.000 3.151 45 T HA 0.389 4.739 4.350 -0.000 0.000 0.239 45 T C 1.448 176.172 174.700 0.040 0.000 0.979 45 T CA 0.646 62.763 62.100 0.029 0.000 1.194 45 T CB 0.696 69.464 68.868 -0.167 0.000 0.982 45 T HN 0.271 nan 8.240 nan 0.000 0.428 46 G N 1.265 110.072 108.800 0.012 0.000 2.367 46 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.181 46 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.181 46 G C -0.076 174.820 174.900 -0.006 0.000 1.000 46 G CA 0.149 45.258 45.100 0.013 0.000 0.693 46 G HN 1.002 nan 8.290 nan 0.000 0.480 47 Q N -0.266 119.519 119.800 -0.025 0.000 2.605 47 Q HA 0.812 5.152 4.340 -0.000 0.000 0.296 47 Q C -0.131 175.849 176.000 -0.033 0.000 1.056 47 Q CA -1.223 54.563 55.803 -0.027 0.000 0.778 47 Q CB 1.037 29.755 28.738 -0.033 0.000 1.497 47 Q HN 0.163 nan 8.270 nan 0.000 0.443 48 M N 2.359 121.942 119.600 -0.029 0.000 2.249 48 M HA 0.244 4.724 4.480 -0.000 0.000 0.340 48 M C -1.985 174.293 176.300 -0.037 0.000 1.166 48 M CA -1.110 54.173 55.300 -0.029 0.000 1.115 48 M CB 0.431 33.017 32.600 -0.023 0.000 1.606 48 M HN 0.544 nan 8.290 nan 0.000 0.448 49 P HA 0.497 nan 4.420 nan 0.000 0.283 49 P C -1.468 175.813 177.300 -0.030 0.000 1.278 49 P CA -0.539 62.537 63.100 -0.040 0.000 0.834 49 P CB 1.293 32.969 31.700 -0.041 0.000 1.150 50 V N 0.228 120.126 119.914 -0.027 0.000 2.864 50 V HA 0.502 4.622 4.120 -0.000 0.000 0.314 50 V C 0.773 176.858 176.094 -0.015 0.000 1.073 50 V CA -1.114 61.173 62.300 -0.021 0.000 0.956 50 V CB 1.640 33.450 31.823 -0.022 0.000 1.023 50 V HN 0.466 nan 8.190 nan 0.000 0.435 51 R N 0.893 121.385 120.500 -0.014 0.000 2.738 51 R HA 0.591 4.931 4.340 -0.000 0.000 0.275 51 R C -0.313 175.984 176.300 -0.005 0.000 1.121 51 R CA -0.151 55.942 56.100 -0.012 0.000 1.207 51 R CB 0.564 30.855 30.300 -0.014 0.000 1.141 51 R HN 0.835 nan 8.270 nan 0.000 0.571 52 T N 1.303 115.855 114.554 -0.003 0.000 2.921 52 T HA 0.366 4.716 4.350 -0.000 0.000 0.297 52 T C 0.109 174.804 174.700 -0.007 0.000 1.013 52 T CA -0.722 61.380 62.100 0.003 0.000 0.990 52 T CB 2.446 71.335 68.868 0.035 0.000 1.023 52 T HN 0.295 nan 8.240 nan 0.000 0.447 53 K N 1.434 121.828 120.400 -0.011 0.000 3.283 53 K HA 0.927 5.247 4.320 -0.000 0.000 0.249 53 K C -0.141 176.452 176.600 -0.012 0.000 1.008 53 K CA -0.884 55.395 56.287 -0.013 0.000 1.687 53 K CB 0.455 32.947 32.500 -0.013 0.000 2.788 53 K HN 0.713 nan 8.250 nan 0.000 0.849 54 A N 0.077 122.890 122.820 -0.012 0.000 2.517 54 A HA 0.402 4.722 4.320 -0.000 0.000 0.296 54 A C -1.882 175.697 177.584 -0.008 0.000 0.983 54 A CA -0.829 51.202 52.037 -0.010 0.000 0.634 54 A CB 0.812 19.807 19.000 -0.008 0.000 1.341 54 A HN 0.415 nan 8.150 nan 0.000 0.438 55 K N 0.363 120.760 120.400 -0.006 0.000 2.395 55 K HA 0.830 5.150 4.320 -0.000 0.000 0.247 55 K C -1.030 175.571 176.600 0.002 0.000 0.973 55 K CA -0.882 55.403 56.287 -0.003 0.000 0.828 55 K CB 1.998 34.495 32.500 -0.005 0.000 1.272 55 K HN 0.857 nan 8.250 nan 0.000 0.439 56 R N 0.115 120.618 120.500 0.004 0.000 1.200 56 R HA -0.112 4.228 4.340 -0.000 0.000 0.419 56 R C -0.915 175.394 176.300 0.014 0.000 1.345 56 R CA 0.218 56.323 56.100 0.009 0.000 1.193 56 R CB -1.305 29.000 30.300 0.008 0.000 3.456 56 R HN 0.715 nan 8.270 nan 0.000 0.497 57 T N 2.680 117.246 114.554 0.019 0.000 2.926 57 T HA 0.384 4.734 4.350 -0.000 0.000 0.307 57 T C 0.276 174.996 174.700 0.034 0.000 1.059 57 T CA -0.303 61.814 62.100 0.029 0.000 1.122 57 T CB 0.895 69.783 68.868 0.033 0.000 0.972 57 T HN 0.302 nan 8.240 nan 0.000 0.545 58 V N 1.942 121.885 119.914 0.047 0.000 2.638 58 V HA 0.486 4.606 4.120 -0.000 0.000 0.306 58 V C 1.449 177.587 176.094 0.072 0.000 1.052 58 V CA -0.851 61.480 62.300 0.051 0.000 0.885 58 V CB 1.566 33.417 31.823 0.046 0.000 0.999 58 V HN 0.996 nan 8.190 nan 0.000 0.424 59 G N 2.688 111.523 108.800 0.058 0.000 2.503 59 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.221 59 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.221 59 G C 0.662 175.614 174.900 0.087 0.000 1.131 59 G CA 0.905 46.040 45.100 0.059 0.000 0.756 59 G HN 0.971 nan 8.290 nan 0.000 0.572 60 E N 0.227 120.482 120.200 0.090 0.000 2.127 60 E HA 0.094 4.444 4.350 -0.000 0.000 0.295 60 E C -0.063 176.659 176.600 0.204 0.000 1.155 60 E CA -0.883 55.588 56.400 0.118 0.000 1.201 60 E CB -1.242 28.511 29.700 0.087 0.000 1.083 60 E HN 0.395 nan 8.360 nan 0.000 0.472 61 F N 2.108 122.068 119.950 0.017 0.000 2.600 61 F HA -0.291 4.236 4.527 -0.000 0.000 0.183 61 F C -0.345 175.470 175.800 0.025 0.000 1.068 61 F CA 0.651 58.661 58.000 0.017 0.000 0.810 61 F CB -0.213 38.794 39.000 0.013 0.000 0.643 61 F HN 0.513 nan 8.300 nan 0.000 0.838 62 D N 2.183 122.686 120.400 0.172 0.000 2.849 62 D HA 0.166 4.806 4.640 -0.000 0.000 0.314 62 D C 0.824 177.157 176.300 0.055 0.000 1.210 62 D CA -0.122 53.904 54.000 0.043 0.000 0.756 62 D CB -0.066 40.758 40.800 0.040 0.000 1.222 62 D HN 0.386 nan 8.370 nan 0.000 0.521 63 I N -1.952 118.665 120.570 0.078 0.000 2.480 63 I HA 0.274 4.444 4.170 -0.000 0.000 0.251 63 I C 1.235 177.371 176.117 0.031 0.000 1.124 63 I CA -0.212 61.130 61.300 0.070 0.000 1.444 63 I CB -0.050 38.014 38.000 0.106 0.000 1.098 63 I HN -0.069 nan 8.210 nan 0.000 0.428 64 R N 2.919 123.423 120.500 0.007 0.000 2.483 64 R HA -0.090 4.249 4.340 -0.000 0.000 0.329 64 R C 1.251 177.546 176.300 -0.007 0.000 0.961 64 R CA 0.344 56.440 56.100 -0.008 0.000 1.041 64 R CB 0.305 30.583 30.300 -0.036 0.000 0.930 64 R HN 0.517 nan 8.270 nan 0.000 0.413 65 E N 3.134 123.333 120.200 -0.001 0.000 2.001 65 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 65 E C 0.308 176.903 176.600 -0.008 0.000 0.994 65 E CA 1.187 57.586 56.400 -0.002 0.000 0.815 65 E CB -0.129 29.571 29.700 0.001 0.000 0.770 65 E HN 0.761 nan 8.360 nan 0.000 0.453 66 G N 1.716 110.511 108.800 -0.008 0.000 2.391 66 G HA2 0.290 4.250 3.960 -0.000 0.000 0.305 66 G HA3 0.290 4.250 3.960 -0.000 0.000 0.305 66 G C -1.182 173.709 174.900 -0.014 0.000 1.072 66 G CA 0.049 45.142 45.100 -0.011 0.000 1.016 66 G HN 0.408 nan 8.290 nan 0.000 0.418 67 D N 1.675 122.065 120.400 -0.017 0.000 2.738 67 D HA 0.112 4.752 4.640 -0.000 0.000 0.229 67 D C -3.341 172.947 176.300 -0.020 0.000 1.200 67 D CA -1.393 52.595 54.000 -0.020 0.000 0.746 67 D CB 0.679 41.462 40.800 -0.028 0.000 1.597 67 D HN 0.103 nan 8.370 nan 0.000 0.471 68 P HA 0.145 nan 4.420 nan 0.000 0.261 68 P C 0.299 177.582 177.300 -0.029 0.000 1.165 68 P CA 0.328 63.416 63.100 -0.020 0.000 0.759 68 P CB 0.520 32.210 31.700 -0.016 0.000 0.772 69 I N 1.082 121.629 120.570 -0.039 0.000 4.864 69 I HA 0.310 4.480 4.170 -0.000 0.000 0.337 69 I C 0.965 177.029 176.117 -0.089 0.000 1.283 69 I CA 0.094 61.353 61.300 -0.069 0.000 1.350 69 I CB 0.917 38.892 38.000 -0.041 0.000 1.412 69 I HN 0.502 nan 8.210 nan 0.000 0.487 70 G N 1.099 109.868 108.800 -0.052 0.000 2.428 70 G HA2 0.758 4.718 3.960 -0.000 0.000 0.304 70 G HA3 0.758 4.718 3.960 -0.000 0.000 0.304 70 G C -2.134 172.753 174.900 -0.023 0.000 1.303 70 G CA 0.119 45.178 45.100 -0.067 0.000 0.825 70 G HN 0.138 nan 8.290 nan 0.000 0.484 71 A N -0.522 122.280 122.820 -0.031 0.000 2.587 71 A HA 0.946 5.266 4.320 -0.000 0.000 0.293 71 A C -0.676 176.933 177.584 0.042 0.000 1.087 71 A CA -0.135 51.901 52.037 -0.001 0.000 0.692 71 A CB 2.018 20.993 19.000 -0.041 0.000 1.291 71 A HN 1.460 nan 8.150 nan 0.000 0.407 72 K N -0.596 119.824 120.400 0.034 0.000 2.495 72 K HA 0.852 5.172 4.320 -0.000 0.000 0.268 72 K C -1.738 174.839 176.600 -0.039 0.000 1.008 72 K CA -0.889 55.416 56.287 0.030 0.000 0.882 72 K CB 2.230 34.750 32.500 0.033 0.000 1.443 72 K HN 0.555 nan 8.250 nan 0.000 0.447 73 V N 1.217 121.084 119.914 -0.079 0.000 2.532 73 V HA 0.272 4.392 4.120 -0.000 0.000 0.294 73 V C -0.838 175.172 176.094 -0.140 0.000 1.036 73 V CA -0.770 61.463 62.300 -0.111 0.000 0.876 73 V CB 1.611 33.346 31.823 -0.146 0.000 1.012 73 V HN 0.955 nan 8.190 nan 0.000 0.432 74 T N 3.689 118.179 114.554 -0.106 0.000 2.747 74 T HA 0.695 5.045 4.350 -0.000 0.000 0.301 74 T C -0.377 174.263 174.700 -0.100 0.000 0.952 74 T CA -0.371 61.666 62.100 -0.104 0.000 0.983 74 T CB 0.318 69.143 68.868 -0.072 0.000 0.930 74 T HN 0.362 nan 8.240 nan 0.000 0.494 75 L N 3.818 124.964 121.223 -0.129 0.000 2.312 75 L HA 0.589 4.929 4.340 -0.000 0.000 0.281 75 L C 0.843 177.681 176.870 -0.053 0.000 1.070 75 L CA -0.785 53.995 54.840 -0.100 0.000 0.805 75 L CB 1.126 43.096 42.059 -0.149 0.000 1.174 75 L HN 0.530 nan 8.230 nan 0.000 0.434 76 R N 2.085 122.569 120.500 -0.026 0.000 2.795 76 R HA 0.401 4.740 4.340 -0.000 0.000 0.275 76 R C -1.108 175.199 176.300 0.012 0.000 0.981 76 R CA -0.937 55.160 56.100 -0.004 0.000 0.917 76 R CB 1.937 32.235 30.300 -0.003 0.000 1.202 76 R HN 0.697 nan 8.270 nan 0.000 0.469 77 D N 1.017 121.431 120.400 0.023 0.000 0.000 77 D HA -0.240 4.400 4.640 -0.000 0.000 0.000 77 D C -0.103 176.220 176.300 0.038 0.000 0.000 77 D CA 2.064 56.083 54.000 0.032 0.000 0.000 77 D CB 0.264 41.079 40.800 0.024 0.000 0.000 77 D HN 0.900 nan 8.370 nan 0.000 0.000 78 E N -1.407 nan 120.200 nan 0.000 0.000 78 E HA 0.138 4.488 4.350 -0.000 0.000 0.000 78 E C 0.695 177.322 176.600 0.046 0.000 0.000 78 E CA -0.498 55.924 56.400 0.036 0.000 0.000 78 E CB -0.265 29.452 29.700 0.028 0.000 0.000 78 E HN 0.109 nan 8.360 nan 0.000 0.000 79 M N 0.094 119.717 119.600 0.037 0.000 2.146 79 M HA -0.236 4.244 4.480 -0.000 0.000 0.256 79 M C 2.124 178.467 176.300 0.071 0.000 1.075 79 M CA 2.533 57.858 55.300 0.042 0.000 1.082 79 M CB -1.257 31.348 32.600 0.009 0.000 1.355 79 M HN 0.688 nan 8.290 nan 0.000 0.402 80 A N -0.346 122.512 122.820 0.063 0.000 1.898 80 A HA -0.107 4.213 4.320 -0.000 0.000 0.214 80 A C 2.077 179.763 177.584 0.169 0.000 1.183 80 A CA 1.255 53.350 52.037 0.096 0.000 0.622 80 A CB -0.427 18.608 19.000 0.059 0.000 0.824 80 A HN 0.553 nan 8.150 nan 0.000 0.444 81 E N -0.009 120.260 120.200 0.115 0.000 2.046 81 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 81 E C 1.882 178.523 176.600 0.069 0.000 0.982 81 E CA 1.120 57.573 56.400 0.088 0.000 0.800 81 E CB -0.219 29.512 29.700 0.051 0.000 0.756 81 E HN 0.692 nan 8.360 nan 0.000 0.449 82 E N 0.220 120.462 120.200 0.070 0.000 2.219 82 E HA -0.214 4.136 4.350 -0.000 0.000 0.198 82 E C 1.726 178.379 176.600 0.088 0.000 0.998 82 E CA 0.842 57.273 56.400 0.052 0.000 0.818 82 E CB -0.147 29.587 29.700 0.057 0.000 0.741 82 E HN 0.196 nan 8.360 nan 0.000 0.477 83 F N 1.215 121.168 119.950 0.005 0.000 2.074 83 F HA -0.061 4.466 4.527 -0.000 0.000 0.290 83 F C 1.998 177.822 175.800 0.040 0.000 1.118 83 F CA 1.024 59.036 58.000 0.021 0.000 1.199 83 F CB -0.362 38.652 39.000 0.023 0.000 1.012 83 F HN -0.145 nan 8.300 nan 0.000 0.472 84 L N 0.415 121.705 121.223 0.112 0.000 2.089 84 L HA -0.340 4.000 4.340 -0.000 0.000 0.213 84 L C 2.559 179.366 176.870 -0.106 0.000 1.079 84 L CA 1.728 56.586 54.840 0.031 0.000 0.758 84 L CB -0.961 41.202 42.059 0.173 0.000 0.891 84 L HN 0.364 nan 8.230 nan 0.000 0.433 85 Q N -0.637 119.090 119.800 -0.122 0.000 2.112 85 Q HA -0.236 4.104 4.340 -0.000 0.000 0.206 85 Q C 1.991 177.890 176.000 -0.168 0.000 0.987 85 Q CA 2.334 58.026 55.803 -0.184 0.000 0.858 85 Q CB -0.263 28.361 28.738 -0.191 0.000 0.905 85 Q HN 0.683 nan 8.270 nan 0.000 0.420 86 T N -3.703 110.737 114.554 -0.190 0.000 3.069 86 T HA 0.443 4.793 4.350 -0.000 0.000 0.252 86 T C 1.423 175.978 174.700 -0.241 0.000 1.053 86 T CA 0.332 62.324 62.100 -0.180 0.000 0.964 86 T CB 0.576 69.355 68.868 -0.148 0.000 1.005 86 T HN 0.215 nan 8.240 nan 0.000 0.532 87 A N 1.405 124.017 122.820 -0.347 0.000 1.942 87 A HA 0.475 4.795 4.320 -0.000 0.000 0.209 87 A C 2.128 179.654 177.584 -0.096 0.000 1.214 87 A CA 0.109 51.953 52.037 -0.321 0.000 0.686 87 A CB -0.568 17.966 19.000 -0.776 0.000 0.871 87 A HN 0.411 nan 8.150 nan 0.000 0.460 88 L N -0.139 120.996 121.223 -0.147 0.000 2.042 88 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 88 L C -0.649 176.063 176.870 -0.263 0.000 1.076 88 L CA 1.474 56.126 54.840 -0.313 0.000 0.749 88 L CB -1.424 40.535 42.059 -0.166 0.000 0.893 88 L HN 0.219 nan 8.230 nan 0.000 0.432 89 P HA -0.169 nan 4.420 nan 0.000 0.222 89 P C 1.376 178.623 177.300 -0.089 0.000 1.142 89 P CA 1.245 64.286 63.100 -0.099 0.000 0.788 89 P CB -0.007 31.654 31.700 -0.066 0.000 0.767 90 L N -3.123 118.047 121.223 -0.088 0.000 2.591 90 L HA 0.270 4.610 4.340 -0.000 0.000 0.228 90 L C 1.004 177.863 176.870 -0.017 0.000 1.133 90 L CA -0.316 54.509 54.840 -0.024 0.000 0.880 90 L CB -0.500 41.580 42.059 0.034 0.000 1.033 90 L HN -0.101 nan 8.230 nan 0.000 0.450 91 A N 0.064 122.800 122.820 -0.139 0.000 2.423 91 A HA 0.598 4.918 4.320 -0.000 0.000 0.304 91 A C -0.473 177.040 177.584 -0.120 0.000 1.104 91 A CA -0.501 51.457 52.037 -0.132 0.000 0.757 91 A CB 1.210 19.977 19.000 -0.389 0.000 1.313 91 A HN 0.191 nan 8.150 nan 0.000 0.423 92 E N 1.735 121.910 120.200 -0.041 0.000 2.731 92 E HA 0.300 4.650 4.350 -0.000 0.000 0.220 92 E C -0.854 175.748 176.600 0.002 0.000 1.087 92 E CA -0.222 56.164 56.400 -0.024 0.000 1.020 92 E CB 0.472 30.174 29.700 0.004 0.000 1.339 92 E HN 0.553 nan 8.360 nan 0.000 0.444 93 L N 1.595 122.801 121.223 -0.029 0.000 2.529 93 L HA 0.164 4.504 4.340 -0.000 0.000 0.287 93 L C 0.427 177.355 176.870 0.096 0.000 1.241 93 L CA 0.309 55.172 54.840 0.039 0.000 0.857 93 L CB 0.164 42.211 42.059 -0.020 0.000 1.113 93 L HN 0.385 nan 8.230 nan 0.000 0.504 94 A N 1.626 124.558 122.820 0.188 0.000 2.566 94 A HA 0.522 4.842 4.320 -0.000 0.000 0.292 94 A C 0.632 178.369 177.584 0.255 0.000 1.112 94 A CA -0.370 51.761 52.037 0.157 0.000 0.707 94 A CB 1.235 20.299 19.000 0.107 0.000 1.302 94 A HN 0.724 nan 8.150 nan 0.000 0.409 95 T N 1.069 115.690 114.554 0.111 0.000 2.624 95 T HA -0.232 4.118 4.350 -0.000 0.000 0.268 95 T C 2.312 177.140 174.700 0.213 0.000 1.041 95 T CA 2.855 64.995 62.100 0.067 0.000 1.159 95 T CB -0.565 68.301 68.868 -0.002 0.000 0.863 95 T HN 1.267 nan 8.240 nan 0.000 0.434 96 S N 2.279 118.079 115.700 0.166 0.000 2.365 96 S HA -0.248 4.222 4.470 -0.000 0.000 0.225 96 S C 1.848 176.574 174.600 0.210 0.000 1.039 96 S CA 1.241 59.536 58.200 0.157 0.000 1.033 96 S CB -0.831 62.433 63.200 0.107 0.000 0.887 96 S HN 0.606 nan 8.310 nan 0.000 0.447 97 Q N 0.520 120.463 119.800 0.238 0.000 2.576 97 Q HA 0.158 4.498 4.340 -0.000 0.000 0.219 97 Q C -0.921 175.137 176.000 0.096 0.000 0.976 97 Q CA 0.273 56.177 55.803 0.169 0.000 0.977 97 Q CB -0.441 28.384 28.738 0.145 0.000 0.988 97 Q HN 0.569 nan 8.270 nan 0.000 0.555 98 F N -0.007 120.019 119.950 0.126 0.000 2.469 98 F HA 0.189 4.716 4.527 -0.000 0.000 0.332 98 F C 0.381 176.246 175.800 0.109 0.000 1.103 98 F CA -1.813 56.275 58.000 0.145 0.000 0.979 98 F CB 1.289 40.352 39.000 0.105 0.000 1.137 98 F HN -0.140 nan 8.300 nan 0.000 0.463 99 D N 1.497 122.036 120.400 0.231 0.000 2.382 99 D HA 0.050 4.690 4.640 -0.000 0.000 0.240 99 D C 0.584 176.983 176.300 0.166 0.000 1.146 99 D CA 0.201 54.291 54.000 0.149 0.000 0.897 99 D CB 0.958 41.815 40.800 0.095 0.000 1.197 99 D HN 0.520 nan 8.370 nan 0.000 0.432 100 D N 0.650 121.116 120.400 0.110 0.000 2.117 100 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 100 D C 1.647 177.999 176.300 0.087 0.000 0.987 100 D CA 1.406 55.461 54.000 0.092 0.000 0.829 100 D CB -0.131 40.708 40.800 0.066 0.000 0.961 100 D HN 0.431 nan 8.370 nan 0.000 0.460 101 T N -1.056 113.545 114.554 0.078 0.000 3.007 101 T HA 0.169 4.519 4.350 -0.000 0.000 0.270 101 T C 1.390 176.134 174.700 0.074 0.000 1.107 101 T CA 1.110 63.248 62.100 0.064 0.000 1.118 101 T CB -0.014 68.884 68.868 0.049 0.000 0.889 101 T HN 0.368 nan 8.240 nan 0.000 0.506 102 G N 1.377 110.254 108.800 0.128 0.000 2.337 102 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.134 102 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.134 102 G C -0.463 174.582 174.900 0.242 0.000 1.052 102 G CA -0.726 44.487 45.100 0.189 0.000 0.737 102 G HN 0.526 nan 8.290 nan 0.000 0.485 103 N N -0.869 117.967 118.700 0.227 0.000 2.545 103 N HA 0.895 5.635 4.740 -0.000 0.000 0.289 103 N C -0.748 174.830 175.510 0.114 0.000 1.279 103 N CA -0.921 52.221 53.050 0.154 0.000 0.824 103 N CB 1.795 40.286 38.487 0.007 0.000 1.395 103 N HN 0.514 nan 8.380 nan 0.000 0.526 104 F N -1.818 117.987 119.950 -0.241 0.000 2.650 104 F HA 0.634 5.161 4.527 -0.000 0.000 0.310 104 F C -1.166 174.528 175.800 -0.176 0.000 1.112 104 F CA -0.828 56.892 58.000 -0.466 0.000 0.986 104 F CB 1.694 39.967 39.000 -1.212 0.000 1.285 104 F HN 0.258 nan 8.300 nan 0.000 0.440 105 S N 3.560 119.190 115.700 -0.117 0.000 2.733 105 S HA 0.740 5.210 4.470 -0.000 0.000 0.294 105 S C -1.063 173.567 174.600 0.050 0.000 1.149 105 S CA -0.600 57.509 58.200 -0.152 0.000 1.034 105 S CB 0.402 63.499 63.200 -0.171 0.000 1.015 105 S HN 0.732 nan 8.310 nan 0.000 0.486 106 F N 2.683 122.636 119.950 0.004 0.000 2.518 106 F HA 1.013 5.540 4.527 -0.000 0.000 0.338 106 F C 0.647 176.473 175.800 0.042 0.000 1.065 106 F CA -0.238 57.795 58.000 0.054 0.000 1.012 106 F CB 0.174 39.239 39.000 0.108 0.000 1.297 106 F HN 0.942 nan 8.300 nan 0.000 0.489 129 D N 3.730 124.097 120.400 -0.056 0.000 2.252 129 D HA 0.640 5.280 4.640 -0.000 0.000 0.245 129 D C -1.039 175.148 176.300 -0.189 0.000 1.009 129 D CA -0.263 53.686 54.000 -0.085 0.000 0.870 129 D CB 3.163 43.977 40.800 0.023 0.000 1.251 129 D HN 0.233 nan 8.370 nan 0.000 0.460 130 V N 1.730 121.396 119.914 -0.414 0.000 2.447 130 V HA 0.287 4.407 4.120 -0.000 0.000 0.292 130 V C -0.194 175.552 176.094 -0.581 0.000 1.021 130 V CA -0.524 61.440 62.300 -0.560 0.000 0.850 130 V CB 1.833 33.049 31.823 -1.012 0.000 1.005 130 V HN 0.534 nan 8.190 nan 0.000 0.426 131 T N 4.055 118.387 114.554 -0.371 0.000 2.824 131 T HA 0.683 5.033 4.350 -0.000 0.000 0.280 131 T C -0.378 174.105 174.700 -0.362 0.000 0.995 131 T CA -0.574 61.312 62.100 -0.356 0.000 1.009 131 T CB 1.984 70.703 68.868 -0.249 0.000 0.955 131 T HN 0.312 nan 8.240 nan 0.000 0.452 132 V N 3.330 122.924 119.914 -0.533 0.000 2.407 132 V HA 0.387 4.507 4.120 -0.000 0.000 0.291 132 V C 0.001 175.918 176.094 -0.295 0.000 1.018 132 V CA -0.958 61.064 62.300 -0.463 0.000 0.842 132 V CB 1.333 32.646 31.823 -0.851 0.000 0.996 132 V HN 0.909 nan 8.190 nan 0.000 0.426 133 N N 5.186 123.796 118.700 -0.151 0.000 2.462 133 N HA 0.513 5.253 4.740 -0.000 0.000 0.242 133 N C -1.030 174.429 175.510 -0.084 0.000 1.010 133 N CA -0.506 52.478 53.050 -0.111 0.000 0.939 133 N CB 0.712 39.133 38.487 -0.110 0.000 1.127 133 N HN 0.590 nan 8.380 nan 0.000 0.509 134 L N 3.436 124.631 121.223 -0.047 0.000 2.295 134 L HA 0.632 4.972 4.340 -0.000 0.000 0.285 134 L C -0.157 176.601 176.870 -0.187 0.000 1.035 134 L CA -0.647 54.156 54.840 -0.062 0.000 0.806 134 L CB 1.590 43.697 42.059 0.079 0.000 1.214 134 L HN 0.225 nan 8.230 nan 0.000 0.426 135 V N 3.667 123.419 119.914 -0.271 0.000 3.206 135 V HA 0.521 4.641 4.120 -0.000 0.000 0.305 135 V C -0.662 175.269 176.094 -0.272 0.000 1.257 135 V CA -0.719 61.376 62.300 -0.343 0.000 1.057 135 V CB 2.953 34.380 31.823 -0.660 0.000 1.075 135 V HN 0.745 nan 8.190 nan 0.000 0.443 136 R N 2.690 123.056 120.500 -0.223 0.000 2.543 136 R HA 0.367 4.707 4.340 -0.000 0.000 0.268 136 R C -1.823 174.442 176.300 -0.059 0.000 1.067 136 R CA -1.275 54.705 56.100 -0.200 0.000 1.142 136 R CB 0.660 30.730 30.300 -0.384 0.000 1.110 136 R HN 0.542 nan 8.270 nan 0.000 0.549 137 P HA -0.234 nan 4.420 nan 0.000 0.208 137 P C 0.491 177.861 177.300 0.116 0.000 0.999 137 P CA 1.450 64.576 63.100 0.043 0.000 0.988 137 P CB -0.168 31.558 31.700 0.044 0.000 0.745 138 G N -1.851 107.055 108.800 0.176 0.000 3.090 138 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.259 138 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.259 138 G C 0.370 175.393 174.900 0.205 0.000 0.797 138 G CA -0.139 45.052 45.100 0.151 0.000 2.032 138 G HN 0.206 nan 8.290 nan 0.000 0.614 139 Y N 1.291 121.623 120.300 0.054 0.000 2.420 139 Y HA 0.010 4.560 4.550 -0.000 0.000 0.292 139 Y C 2.568 178.482 175.900 0.023 0.000 1.119 139 Y CA 0.559 58.685 58.100 0.044 0.000 1.229 139 Y CB 0.001 38.474 38.460 0.022 0.000 1.026 139 Y HN 0.425 nan 8.280 nan 0.000 0.554 140 R N -0.175 120.341 120.500 0.028 0.000 2.133 140 R HA -0.188 4.152 4.340 -0.000 0.000 0.247 140 R C 1.771 178.002 176.300 -0.115 0.000 1.151 140 R CA 1.927 57.991 56.100 -0.060 0.000 0.971 140 R CB -0.588 29.709 30.300 -0.005 0.000 0.866 140 R HN 0.300 nan 8.270 nan 0.000 0.447 141 V N 0.550 120.414 119.914 -0.084 0.000 2.527 141 V HA -0.263 3.857 4.120 -0.000 0.000 0.255 141 V C 2.153 178.169 176.094 -0.131 0.000 1.081 141 V CA 2.008 64.258 62.300 -0.084 0.000 1.092 141 V CB -0.570 31.219 31.823 -0.057 0.000 0.673 141 V HN 0.586 nan 8.190 nan 0.000 0.470 142 A N -1.804 120.873 122.820 -0.238 0.000 2.303 142 A HA 0.160 4.480 4.320 -0.000 0.000 0.217 142 A C 1.804 179.210 177.584 -0.296 0.000 1.205 142 A CA 0.105 51.977 52.037 -0.276 0.000 0.875 142 A CB 0.124 18.906 19.000 -0.364 0.000 0.910 142 A HN 0.324 nan 8.150 nan 0.000 0.501 143 K N 0.564 120.786 120.400 -0.297 0.000 2.387 143 K HA 0.124 4.444 4.320 -0.000 0.000 0.203 143 K C 0.436 176.970 176.600 -0.109 0.000 1.030 143 K CA 0.005 56.170 56.287 -0.203 0.000 1.099 143 K CB 0.434 32.813 32.500 -0.201 0.000 0.863 143 K HN 0.772 nan 8.250 nan 0.000 0.529 144 R N -0.156 120.285 120.500 -0.098 0.000 2.607 144 R HA 0.322 4.662 4.340 -0.000 0.000 0.261 144 R C -0.138 176.130 176.300 -0.053 0.000 1.051 144 R CA -0.592 55.471 56.100 -0.061 0.000 1.110 144 R CB 0.743 31.012 30.300 -0.052 0.000 1.158 144 R HN -0.323 nan 8.270 nan 0.000 0.543 145 D N 0.589 120.966 120.400 -0.039 0.000 2.154 145 D HA -0.008 4.632 4.640 -0.000 0.000 0.211 145 D C -0.157 176.125 176.300 -0.031 0.000 0.977 145 D CA 1.161 55.141 54.000 -0.033 0.000 0.869 145 D CB 0.055 40.840 40.800 -0.026 0.000 1.022 145 D HN 0.394 nan 8.370 nan 0.000 0.461 146 K N 0.818 121.202 120.400 -0.027 0.000 2.382 146 K HA 0.356 4.676 4.320 -0.000 0.000 0.275 146 K C 0.589 177.173 176.600 -0.027 0.000 1.009 146 K CA 0.281 56.554 56.287 -0.024 0.000 0.970 146 K CB 0.702 33.190 32.500 -0.020 0.000 0.934 146 K HN 0.081 nan 8.250 nan 0.000 0.479 147 A N 1.588 124.393 122.820 -0.025 0.000 2.681 147 A HA -0.242 4.078 4.320 -0.000 0.000 0.311 147 A C 0.715 178.280 177.584 -0.032 0.000 1.522 147 A CA 1.147 53.169 52.037 -0.026 0.000 0.910 147 A CB -2.312 16.674 19.000 -0.022 0.000 0.965 147 A HN 0.855 nan 8.150 nan 0.000 0.468 148 S N -1.569 114.108 115.700 -0.039 0.000 2.589 148 S HA 0.521 4.991 4.470 -0.000 0.000 0.256 148 S C 0.205 174.777 174.600 -0.047 0.000 1.383 148 S CA 0.789 58.958 58.200 -0.051 0.000 0.983 148 S CB 0.862 64.025 63.200 -0.060 0.000 0.908 148 S HN 1.299 nan 8.310 nan 0.000 0.572 149 R N -0.810 119.655 120.500 -0.057 0.000 2.712 149 R HA 0.513 4.853 4.340 -0.000 0.000 0.272 149 R C -1.219 175.050 176.300 -0.051 0.000 1.032 149 R CA -0.199 55.874 56.100 -0.045 0.000 0.874 149 R CB 1.787 32.064 30.300 -0.038 0.000 1.256 149 R HN 0.816 nan 8.270 nan 0.000 0.468 150 S N 2.150 117.831 115.700 -0.031 0.000 2.537 150 S HA 0.446 4.916 4.470 -0.000 0.000 0.275 150 S C 0.010 174.612 174.600 0.004 0.000 1.272 150 S CA -0.636 57.553 58.200 -0.018 0.000 1.050 150 S CB 0.335 63.533 63.200 -0.003 0.000 0.961 150 S HN 0.393 nan 8.310 nan 0.000 0.496 151 I N 6.144 126.735 120.570 0.034 0.000 2.505 151 I HA 0.217 4.387 4.170 -0.000 0.000 0.287 151 I C -1.946 174.226 176.117 0.091 0.000 1.104 151 I CA -2.259 59.093 61.300 0.086 0.000 1.387 151 I CB -0.147 37.965 38.000 0.187 0.000 1.404 151 I HN 0.454 nan 8.210 nan 0.000 0.528 152 P HA 0.013 nan 4.420 nan 0.000 0.266 152 P C 1.247 178.606 177.300 0.100 0.000 1.195 152 P CA 0.154 63.295 63.100 0.068 0.000 0.768 152 P CB 0.451 32.179 31.700 0.046 0.000 0.838 153 T N 0.738 115.336 114.554 0.074 0.000 2.721 153 T HA -0.268 4.082 4.350 -0.000 0.000 0.268 153 T C 1.250 175.999 174.700 0.081 0.000 1.038 153 T CA 1.474 63.617 62.100 0.071 0.000 1.145 153 T CB -0.600 68.299 68.868 0.051 0.000 0.858 153 T HN 0.253 nan 8.240 nan 0.000 0.459 154 K N 0.244 120.697 120.400 0.089 0.000 2.283 154 K HA 0.015 4.335 4.320 -0.000 0.000 0.202 154 K C 1.941 178.627 176.600 0.143 0.000 1.048 154 K CA 1.056 57.400 56.287 0.096 0.000 0.948 154 K CB -0.409 32.144 32.500 0.089 0.000 0.742 154 K HN 0.561 nan 8.250 nan 0.000 0.458 155 H N 0.072 119.166 119.070 0.040 0.000 2.586 155 H HA 0.231 4.787 4.556 -0.000 0.000 0.273 155 H C -0.299 175.055 175.328 0.045 0.000 0.997 155 H CA -0.203 55.872 56.048 0.044 0.000 1.177 155 H CB 0.396 30.188 29.762 0.050 0.000 1.471 155 H HN -0.145 nan 8.280 nan 0.000 0.538 156 R N 0.767 121.312 120.500 0.075 0.000 2.490 156 R HA 0.123 4.463 4.340 -0.000 0.000 0.278 156 R C -0.386 175.906 176.300 -0.014 0.000 1.069 156 R CA -0.846 55.276 56.100 0.037 0.000 1.080 156 R CB 0.865 31.202 30.300 0.061 0.000 1.030 156 R HN 0.170 nan 8.270 nan 0.000 0.491 157 L N 2.338 123.542 121.223 -0.031 0.000 2.439 157 L HA 0.127 4.467 4.340 -0.000 0.000 0.269 157 L C -0.408 176.471 176.870 0.014 0.000 1.179 157 L CA 0.292 55.114 54.840 -0.030 0.000 0.828 157 L CB 0.450 42.485 42.059 -0.039 0.000 1.106 157 L HN 0.510 nan 8.230 nan 0.000 0.467 158 N N 3.819 122.531 118.700 0.020 0.000 2.404 158 N HA 0.504 5.244 4.740 -0.000 0.000 0.297 158 N C -2.166 173.369 175.510 0.042 0.000 1.163 158 N CA -1.370 51.698 53.050 0.030 0.000 0.864 158 N CB 1.004 39.500 38.487 0.015 0.000 1.247 158 N HN 0.326 nan 8.380 nan 0.000 0.510 159 P HA -0.200 nan 4.420 nan 0.000 0.215 159 P C 0.700 177.940 177.300 -0.101 0.000 1.157 159 P CA 1.724 64.836 63.100 0.020 0.000 0.874 159 P CB 0.153 31.864 31.700 0.017 0.000 0.790 160 A N -0.195 122.578 122.820 -0.078 0.000 1.902 160 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 160 A C 2.061 179.609 177.584 -0.060 0.000 1.181 160 A CA 2.004 53.984 52.037 -0.095 0.000 0.623 160 A CB -1.480 17.487 19.000 -0.056 0.000 0.818 160 A HN 0.122 nan 8.150 nan 0.000 0.443 161 D N -0.035 120.357 120.400 -0.013 0.000 2.218 161 D HA -0.042 4.598 4.640 -0.000 0.000 0.204 161 D C 2.158 178.496 176.300 0.063 0.000 0.976 161 D CA 1.258 55.272 54.000 0.022 0.000 0.853 161 D CB -0.143 40.668 40.800 0.017 0.000 0.939 161 D HN 0.467 nan 8.370 nan 0.000 0.481 162 A N 0.831 123.688 122.820 0.061 0.000 1.840 162 A HA -0.098 4.222 4.320 -0.000 0.000 0.214 162 A C 2.569 180.213 177.584 0.101 0.000 1.198 162 A CA 0.916 53.055 52.037 0.171 0.000 0.608 162 A CB -0.853 18.324 19.000 0.295 0.000 0.839 162 A HN 0.090 nan 8.150 nan 0.000 0.443 163 V N 0.374 120.171 119.914 -0.195 0.000 2.278 163 V HA -0.343 3.777 4.120 -0.000 0.000 0.251 163 V C 3.038 179.067 176.094 -0.107 0.000 1.062 163 V CA 2.223 64.332 62.300 -0.318 0.000 1.038 163 V CB -1.545 30.000 31.823 -0.463 0.000 0.646 163 V HN 0.651 nan 8.190 nan 0.000 0.447 164 A N -0.025 122.768 122.820 -0.046 0.000 1.842 164 A HA -0.306 4.014 4.320 -0.000 0.000 0.217 164 A C 2.100 179.724 177.584 0.066 0.000 1.206 164 A CA 2.425 54.467 52.037 0.009 0.000 0.630 164 A CB -0.984 18.039 19.000 0.039 0.000 0.839 164 A HN 0.515 nan 8.150 nan 0.000 0.447 165 F N 0.884 120.834 119.950 -0.001 0.000 2.027 165 F HA -0.272 4.255 4.527 -0.000 0.000 0.297 165 F C 2.019 177.842 175.800 0.039 0.000 1.129 165 F CA 2.039 60.057 58.000 0.030 0.000 1.195 165 F CB -0.625 38.406 39.000 0.051 0.000 0.960 165 F HN 0.262 nan 8.300 nan 0.000 0.485 166 I N 0.326 120.878 120.570 -0.030 0.000 2.032 166 I HA -0.374 3.796 4.170 -0.000 0.000 0.231 166 I C 2.512 178.530 176.117 -0.166 0.000 1.035 166 I CA 2.068 63.281 61.300 -0.145 0.000 1.312 166 I CB -1.110 36.858 38.000 -0.053 0.000 1.041 166 I HN 0.250 nan 8.210 nan 0.000 0.390 167 E N 0.801 120.932 120.200 -0.114 0.000 2.197 167 E HA -0.333 4.017 4.350 -0.000 0.000 0.205 167 E C 1.870 178.410 176.600 -0.100 0.000 1.029 167 E CA 1.792 58.131 56.400 -0.103 0.000 0.828 167 E CB -0.151 29.488 29.700 -0.101 0.000 0.737 167 E HN 0.345 nan 8.360 nan 0.000 0.464 168 S N -0.593 115.041 115.700 -0.111 0.000 2.894 168 S HA -0.020 4.450 4.470 -0.000 0.000 0.231 168 S C -0.575 173.952 174.600 -0.122 0.000 0.971 168 S CA 0.756 58.894 58.200 -0.104 0.000 1.005 168 S CB -0.237 62.919 63.200 -0.073 0.000 0.799 168 S HN 0.237 nan 8.310 nan 0.000 0.527 169 T N 1.817 116.316 114.554 -0.092 0.000 3.365 169 T HA 0.254 4.604 4.350 -0.000 0.000 0.290 169 T C -1.652 173.232 174.700 0.306 0.000 0.941 169 T CA -0.511 61.635 62.100 0.076 0.000 1.522 169 T CB -0.156 68.678 68.868 -0.057 0.000 0.865 169 T HN 0.261 nan 8.240 nan 0.000 0.572 170 Y N 1.105 121.342 120.300 -0.106 0.000 3.027 170 Y HA -0.100 4.450 4.550 -0.000 0.000 0.146 170 Y C 0.346 176.189 175.900 -0.095 0.000 1.924 170 Y CA 0.636 58.683 58.100 -0.088 0.000 1.039 170 Y CB -2.060 36.353 38.460 -0.078 0.000 1.555 170 Y HN 1.031 nan 8.280 nan 0.000 0.371 171 D N -3.079 117.316 120.400 -0.008 0.000 3.028 171 D HA 0.524 5.164 4.640 -0.000 0.000 0.328 171 D C -1.415 174.848 176.300 -0.061 0.000 1.380 171 D CA -0.435 53.543 54.000 -0.038 0.000 0.738 171 D CB 0.313 41.082 40.800 -0.051 0.000 1.312 171 D HN 0.130 nan 8.370 nan 0.000 0.454 172 V N -0.498 119.378 119.914 -0.063 0.000 3.181 172 V HA 0.705 4.825 4.120 -0.000 0.000 0.314 172 V C 0.412 176.465 176.094 -0.069 0.000 1.173 172 V CA -0.369 61.893 62.300 -0.064 0.000 1.052 172 V CB 1.392 33.184 31.823 -0.052 0.000 1.123 172 V HN 0.891 nan 8.190 nan 0.000 0.454 173 E N -0.222 119.937 120.200 -0.068 0.000 3.232 173 E HA 0.615 4.965 4.350 -0.000 0.000 0.248 173 E C -0.316 176.254 176.600 -0.049 0.000 1.048 173 E CA -0.662 55.691 56.400 -0.079 0.000 1.204 173 E CB 0.562 30.203 29.700 -0.099 0.000 1.535 173 E HN 0.323 nan 8.360 nan 0.000 0.567 174 V N 0.000 119.881 119.914 -0.055 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.286 62.300 -0.024 0.000 1.235 174 V CB 0.000 31.807 31.823 -0.026 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556