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 2qpw_1_A DATA FIRST_RESID 1 DATA SEQUENCE NQNTTEPVAA TETLAEVPEH VLRGLPEEVR LFPSAVDKTR IGVWATKPIL DATA SEQUENCE KGKKFGPFVG DKKKRSQVKN NVYMWEVYYP NLGWMCIDAT DPEKGNWLRY DATA SEQUENCE VNWACSGEEQ NLFPLEINRA IYYKTLKPIA PGEELLVWYN GEDNPEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.521 175.510 0.018 0.000 1.280 1 N CA 0.000 53.061 53.050 0.018 0.000 0.885 1 N CB 0.000 38.492 38.487 0.009 0.000 1.341 2 Q N 0.175 119.988 119.800 0.021 0.000 2.313 2 Q HA 0.376 4.736 4.340 0.033 0.000 0.260 2 Q C -1.909 174.104 176.000 0.022 0.000 0.972 2 Q CA -0.776 55.038 55.803 0.019 0.000 0.886 2 Q CB 0.826 29.573 28.738 0.014 0.000 1.373 2 Q HN -0.099 nan 8.270 nan 0.000 0.416 3 N N 2.838 121.552 118.700 0.023 0.000 2.605 3 N HA 0.173 4.932 4.740 0.033 0.000 0.258 3 N C -0.855 174.666 175.510 0.018 0.000 1.156 3 N CA 0.503 53.567 53.050 0.023 0.000 1.008 3 N CB 0.843 39.345 38.487 0.025 0.000 1.354 3 N HN 0.787 nan 8.380 nan 0.000 0.509 4 T N -3.676 110.888 114.554 0.017 0.000 2.742 4 T HA 0.354 4.724 4.350 0.033 0.000 0.282 4 T C 1.215 175.922 174.700 0.013 0.000 1.025 4 T CA -0.575 61.533 62.100 0.013 0.000 1.020 4 T CB 0.984 69.859 68.868 0.012 0.000 1.317 4 T HN 0.200 nan 8.240 nan 0.000 0.538 5 T N -2.033 112.528 114.554 0.011 0.000 3.100 5 T HA 0.173 4.543 4.350 0.033 0.000 0.253 5 T C 0.369 175.074 174.700 0.010 0.000 1.118 5 T CA -0.113 61.993 62.100 0.010 0.000 1.058 5 T CB -0.293 68.580 68.868 0.009 0.000 0.953 5 T HN 0.556 nan 8.240 nan 0.000 0.515 6 E N 3.347 123.553 120.200 0.010 0.000 2.414 6 E HA 0.217 4.587 4.350 0.033 0.000 0.263 6 E C -2.193 174.413 176.600 0.011 0.000 1.000 6 E CA -1.610 54.796 56.400 0.009 0.000 0.914 6 E CB 0.461 30.167 29.700 0.009 0.000 0.948 6 E HN 0.359 nan 8.360 nan 0.000 0.444 7 P HA -0.047 nan 4.420 nan 0.000 0.266 7 P C -0.524 176.784 177.300 0.013 0.000 1.195 7 P CA -0.098 63.009 63.100 0.011 0.000 0.768 7 P CB 0.401 32.107 31.700 0.009 0.000 0.838 8 V N -0.112 119.811 119.914 0.015 0.000 2.509 8 V HA 0.602 4.742 4.120 0.033 0.000 0.284 8 V C 0.975 177.080 176.094 0.017 0.000 1.047 8 V CA 0.062 62.372 62.300 0.018 0.000 0.952 8 V CB 0.900 32.736 31.823 0.021 0.000 0.988 8 V HN 0.611 nan 8.190 nan 0.000 0.469 9 A N 3.513 126.345 122.820 0.019 0.000 2.030 9 A HA 0.772 5.112 4.320 0.033 0.000 0.215 9 A C 1.217 178.813 177.584 0.020 0.000 1.164 9 A CA 0.830 52.878 52.037 0.018 0.000 0.697 9 A CB -0.152 18.858 19.000 0.017 0.000 0.827 9 A HN 1.967 nan 8.150 nan 0.000 0.457 10 A N -1.325 121.510 122.820 0.026 0.000 2.488 10 A HA 0.635 4.975 4.320 0.033 0.000 0.298 10 A C -0.648 176.957 177.584 0.035 0.000 1.044 10 A CA -0.282 51.773 52.037 0.030 0.000 0.693 10 A CB 1.017 20.038 19.000 0.035 0.000 1.272 10 A HN 0.074 nan 8.150 nan 0.000 0.402 11 T N 1.432 116.006 114.554 0.033 0.000 2.886 11 T HA 0.508 4.877 4.350 0.033 0.000 0.292 11 T C -0.814 173.910 174.700 0.040 0.000 1.012 11 T CA -0.381 61.740 62.100 0.036 0.000 0.982 11 T CB 1.634 70.516 68.868 0.022 0.000 1.018 11 T HN 0.685 nan 8.240 nan 0.000 0.451 12 E N 2.514 122.748 120.200 0.057 0.000 2.133 12 E HA 0.488 4.858 4.350 0.033 0.000 0.274 12 E C -0.210 176.420 176.600 0.049 0.000 0.930 12 E CA -0.591 55.850 56.400 0.069 0.000 0.770 12 E CB 0.865 30.636 29.700 0.117 0.000 1.104 12 E HN 0.746 nan 8.360 nan 0.000 0.403 13 T N 0.806 115.373 114.554 0.022 0.000 2.938 13 T HA 0.304 4.674 4.350 0.033 0.000 0.285 13 T C 1.406 176.088 174.700 -0.029 0.000 1.028 13 T CA -0.768 61.321 62.100 -0.017 0.000 1.005 13 T CB 0.855 69.705 68.868 -0.030 0.000 1.157 13 T HN 0.518 nan 8.240 nan 0.000 0.550 14 L N 0.762 121.944 121.223 -0.068 0.000 2.127 14 L HA -0.032 4.328 4.340 0.033 0.000 0.211 14 L C 3.163 180.001 176.870 -0.054 0.000 1.089 14 L CA 1.582 56.377 54.840 -0.075 0.000 0.757 14 L CB -0.913 41.100 42.059 -0.076 0.000 0.899 14 L HN 0.958 nan 8.230 nan 0.000 0.434 15 A N 0.207 123.005 122.820 -0.036 0.000 2.024 15 A HA -0.182 4.158 4.320 0.033 0.000 0.220 15 A C 1.968 179.543 177.584 -0.015 0.000 1.164 15 A CA 1.649 53.672 52.037 -0.023 0.000 0.643 15 A CB -0.308 18.682 19.000 -0.016 0.000 0.806 15 A HN 0.555 nan 8.150 nan 0.000 0.451 16 E N 0.065 120.261 120.200 -0.006 0.000 2.479 16 E HA 0.139 4.508 4.350 0.033 0.000 0.193 16 E C -0.029 176.584 176.600 0.021 0.000 1.049 16 E CA -0.074 56.334 56.400 0.012 0.000 0.870 16 E CB -0.585 29.132 29.700 0.029 0.000 0.944 16 E HN 0.292 nan 8.360 nan 0.000 0.492 17 V N 3.676 123.579 119.914 -0.018 0.000 2.614 17 V HA 0.114 4.253 4.120 0.033 0.000 0.291 17 V C -2.050 174.018 176.094 -0.044 0.000 1.049 17 V CA -1.419 60.855 62.300 -0.044 0.000 1.038 17 V CB 0.521 32.211 31.823 -0.221 0.000 0.980 17 V HN 0.022 nan 8.190 nan 0.000 0.481 18 P HA 0.061 nan 4.420 nan 0.000 0.265 18 P C 0.839 178.070 177.300 -0.116 0.000 1.193 18 P CA -0.020 63.034 63.100 -0.078 0.000 0.765 18 P CB 0.507 32.096 31.700 -0.185 0.000 0.823 19 E N 2.276 122.463 120.200 -0.022 0.000 2.085 19 E HA -0.250 4.120 4.350 0.033 0.000 0.194 19 E C 1.714 178.314 176.600 0.001 0.000 0.994 19 E CA 1.622 58.021 56.400 -0.002 0.000 0.801 19 E CB -0.668 29.058 29.700 0.042 0.000 0.743 19 E HN 0.708 nan 8.360 nan 0.000 0.453 20 H N 0.177 119.258 119.070 0.018 0.000 2.491 20 H HA 0.037 4.619 4.556 0.043 0.000 0.290 20 H C 2.031 177.385 175.328 0.043 0.000 1.050 20 H CA 0.925 56.988 56.048 0.025 0.000 1.309 20 H CB -0.513 29.262 29.762 0.022 0.000 1.392 20 H HN -0.046 nan 8.280 nan 0.000 0.554 21 V N 1.743 121.391 119.914 -0.442 0.000 2.358 21 V HA -0.205 3.934 4.120 0.033 0.000 0.246 21 V C 3.051 179.115 176.094 -0.051 0.000 1.047 21 V CA 1.255 63.437 62.300 -0.197 0.000 1.035 21 V CB -0.585 31.126 31.823 -0.188 0.000 0.658 21 V HN 0.257 nan 8.190 nan 0.000 0.452 22 L N -0.397 120.772 121.223 -0.091 0.000 2.079 22 L HA -0.175 4.185 4.340 0.033 0.000 0.210 22 L C 2.701 179.544 176.870 -0.045 0.000 1.081 22 L CA 1.593 56.387 54.840 -0.076 0.000 0.752 22 L CB -0.554 41.458 42.059 -0.078 0.000 0.896 22 L HN 0.253 nan 8.230 nan 0.000 0.433 23 R N -0.333 120.162 120.500 -0.009 0.000 2.235 23 R HA -0.036 4.324 4.340 0.033 0.000 0.213 23 R C 2.070 178.384 176.300 0.024 0.000 1.059 23 R CA 0.890 56.997 56.100 0.011 0.000 0.997 23 R CB -0.353 29.970 30.300 0.039 0.000 0.884 23 R HN 0.381 nan 8.270 nan 0.000 0.462 24 G N 0.542 109.373 108.800 0.053 0.000 2.985 24 G HA2 0.040 4.020 3.960 0.033 0.000 0.209 24 G HA3 0.040 4.020 3.960 0.033 0.000 0.209 24 G C 0.240 175.182 174.900 0.069 0.000 1.165 24 G CA -0.222 44.943 45.100 0.109 0.000 0.776 24 G HN -0.034 nan 8.290 nan 0.000 0.541 25 L N 2.154 123.299 121.223 -0.130 0.000 2.439 25 L HA 0.312 4.671 4.340 0.033 0.000 0.269 25 L C -1.311 175.401 176.870 -0.262 0.000 1.179 25 L CA -1.429 53.126 54.840 -0.474 0.000 0.828 25 L CB 0.551 42.289 42.059 -0.536 0.000 1.106 25 L HN 0.013 nan 8.230 nan 0.000 0.467 26 P HA 0.096 nan 4.420 nan 0.000 0.276 26 P C 0.281 177.507 177.300 -0.124 0.000 1.261 26 P CA -0.568 62.485 63.100 -0.079 0.000 0.800 26 P CB 0.780 32.532 31.700 0.087 0.000 1.066 27 E N 0.273 120.448 120.200 -0.043 0.000 2.118 27 E HA -0.243 4.126 4.350 0.033 0.000 0.195 27 E C 1.260 177.829 176.600 -0.051 0.000 0.992 27 E CA 1.436 57.809 56.400 -0.044 0.000 0.804 27 E CB -0.029 29.666 29.700 -0.010 0.000 0.741 27 E HN 0.415 nan 8.360 nan 0.000 0.458 28 E N -0.020 120.172 120.200 -0.012 0.000 2.333 28 E HA -0.100 4.269 4.350 0.033 0.000 0.198 28 E C 0.489 177.055 176.600 -0.058 0.000 1.007 28 E CA 0.902 57.314 56.400 0.020 0.000 0.845 28 E CB 0.173 29.970 29.700 0.161 0.000 0.766 28 E HN 0.250 nan 8.360 nan 0.000 0.507 29 V N -1.652 118.146 119.914 -0.193 0.000 3.040 29 V HA 0.744 4.884 4.120 0.033 0.000 0.312 29 V C -0.733 175.222 176.094 -0.230 0.000 1.115 29 V CA -1.405 60.737 62.300 -0.263 0.000 0.998 29 V CB 2.325 33.799 31.823 -0.581 0.000 1.042 29 V HN 0.157 nan 8.190 nan 0.000 0.433 30 R N 2.463 122.896 120.500 -0.112 0.000 2.774 30 R HA 0.768 5.128 4.340 0.033 0.000 0.272 30 R C -1.716 174.622 176.300 0.064 0.000 1.000 30 R CA -1.028 55.036 56.100 -0.060 0.000 0.906 30 R CB 1.991 32.272 30.300 -0.031 0.000 1.227 30 R HN 0.740 nan 8.270 nan 0.000 0.468 31 L N 2.004 123.257 121.223 0.049 0.000 2.312 31 L HA 0.610 4.969 4.340 0.033 0.000 0.281 31 L C -0.838 176.192 176.870 0.267 0.000 1.070 31 L CA -0.538 54.376 54.840 0.125 0.000 0.805 31 L CB 0.826 42.845 42.059 -0.067 0.000 1.174 31 L HN 0.593 nan 8.230 nan 0.000 0.434 32 F N 3.648 123.700 119.950 0.169 0.000 2.708 32 F HA 0.386 4.862 4.527 -0.085 0.000 0.309 32 F C -2.505 173.450 175.800 0.258 0.000 1.120 32 F CA -1.758 56.293 58.000 0.086 0.000 0.978 32 F CB 1.799 40.683 39.000 -0.192 0.000 1.283 32 F HN 0.224 nan 8.300 nan 0.000 0.439 33 P HA -0.037 nan 4.420 nan 0.000 0.263 33 P C -0.701 176.829 177.300 0.384 0.000 1.168 33 P CA 0.584 63.658 63.100 -0.043 0.000 0.759 33 P CB 0.542 32.074 31.700 -0.280 0.000 0.782 34 S N 2.722 118.631 115.700 0.348 0.000 2.564 34 S HA 0.314 4.803 4.470 0.033 0.000 0.278 34 S C 1.434 176.258 174.600 0.373 0.000 1.333 34 S CA 0.055 58.475 58.200 0.366 0.000 1.048 34 S CB 0.181 63.497 63.200 0.193 0.000 0.900 34 S HN 0.442 nan 8.310 nan 0.000 0.505 35 A N 4.494 127.570 122.820 0.427 0.000 2.021 35 A HA 0.103 4.442 4.320 0.033 0.000 0.216 35 A C 1.990 179.673 177.584 0.166 0.000 1.163 35 A CA 0.846 53.082 52.037 0.331 0.000 0.676 35 A CB -0.608 18.653 19.000 0.435 0.000 0.818 35 A HN 0.730 nan 8.150 nan 0.000 0.453 36 V N 0.313 120.289 119.914 0.102 0.000 2.407 36 V HA -0.096 4.043 4.120 0.033 0.000 0.248 36 V C 0.680 176.821 176.094 0.079 0.000 1.055 36 V CA 2.040 64.381 62.300 0.068 0.000 1.049 36 V CB -0.411 31.435 31.823 0.038 0.000 0.662 36 V HN 0.646 nan 8.190 nan 0.000 0.455 37 D N -0.735 119.724 120.400 0.098 0.000 2.330 37 D HA 0.163 4.823 4.640 0.033 0.000 0.249 37 D C 0.883 177.248 176.300 0.108 0.000 1.306 37 D CA -0.455 53.599 54.000 0.091 0.000 0.956 37 D CB 0.947 41.798 40.800 0.084 0.000 1.261 37 D HN 0.390 nan 8.370 nan 0.000 0.544 38 K N 0.546 121.005 120.400 0.098 0.000 2.555 38 K HA -0.056 4.283 4.320 0.033 0.000 0.193 38 K C 1.163 177.802 176.600 0.065 0.000 1.032 38 K CA 0.985 57.327 56.287 0.092 0.000 1.004 38 K CB -0.284 32.262 32.500 0.078 0.000 0.804 38 K HN 0.267 nan 8.250 nan 0.000 0.496 39 T N -0.746 113.849 114.554 0.068 0.000 3.148 39 T HA -0.004 4.366 4.350 0.033 0.000 0.253 39 T C 0.568 175.318 174.700 0.082 0.000 1.134 39 T CA -0.483 61.653 62.100 0.060 0.000 1.051 39 T CB -0.299 68.602 68.868 0.055 0.000 0.959 39 T HN 0.458 nan 8.240 nan 0.000 0.525 40 R N -0.297 120.269 120.500 0.111 0.000 2.888 40 R HA 0.698 5.057 4.340 0.033 0.000 0.266 40 R C -0.901 175.508 176.300 0.181 0.000 1.020 40 R CA -1.207 54.988 56.100 0.158 0.000 0.963 40 R CB 0.912 31.333 30.300 0.202 0.000 1.197 40 R HN -0.063 nan 8.270 nan 0.000 0.481 41 I N 1.296 122.013 120.570 0.245 0.000 2.519 41 I HA 0.379 4.569 4.170 0.033 0.000 0.287 41 I C 0.799 177.129 176.117 0.354 0.000 1.047 41 I CA 0.206 61.661 61.300 0.258 0.000 1.381 41 I CB 0.958 39.077 38.000 0.199 0.000 1.417 41 I HN 0.954 nan 8.210 nan 0.000 0.540 42 G N 5.058 114.058 108.800 0.334 0.000 3.140 42 G HA2 0.686 4.665 3.960 0.033 0.000 0.271 42 G HA3 0.686 4.665 3.960 0.033 0.000 0.271 42 G C -1.406 173.673 174.900 0.298 0.000 1.370 42 G CA -0.389 44.880 45.100 0.282 0.000 1.014 42 G HN 0.329 nan 8.290 nan 0.000 0.541 43 V N -0.506 119.475 119.914 0.112 0.000 2.604 43 V HA 0.650 4.789 4.120 0.033 0.000 0.305 43 V C -1.371 174.673 176.094 -0.083 0.000 1.043 43 V CA -0.503 61.883 62.300 0.144 0.000 0.888 43 V CB 1.560 33.507 31.823 0.207 0.000 0.995 43 V HN 0.696 nan 8.190 nan 0.000 0.429 44 W N 1.627 122.946 121.300 0.032 0.000 2.915 44 W HA 0.789 5.451 4.660 0.004 0.000 0.337 44 W C 0.080 176.573 176.519 -0.042 0.000 1.102 44 W CA -0.655 56.696 57.345 0.010 0.000 1.224 44 W CB 1.894 31.361 29.460 0.011 0.000 1.416 44 W HN 0.700 nan 8.180 nan 0.000 0.503 45 A N 0.874 123.812 122.820 0.197 0.000 2.388 45 A HA 0.456 4.796 4.320 0.033 0.000 0.257 45 A C 1.042 178.680 177.584 0.090 0.000 1.095 45 A CA 0.447 52.546 52.037 0.104 0.000 0.791 45 A CB 0.316 19.377 19.000 0.101 0.000 1.029 45 A HN 0.811 nan 8.150 nan 0.000 0.489 46 T N -1.322 113.253 114.554 0.034 0.000 3.022 46 T HA 0.290 4.659 4.350 0.033 0.000 0.250 46 T C 0.350 175.054 174.700 0.007 0.000 1.060 46 T CA 0.573 62.674 62.100 0.002 0.000 1.013 46 T CB -0.429 68.421 68.868 -0.030 0.000 0.982 46 T HN 0.915 nan 8.240 nan 0.000 0.508 47 K N -0.186 120.231 120.400 0.028 0.000 2.615 47 K HA 0.583 4.923 4.320 0.033 0.000 0.291 47 K C -3.609 173.021 176.600 0.050 0.000 1.017 47 K CA -2.202 54.104 56.287 0.030 0.000 0.882 47 K CB 0.355 32.869 32.500 0.023 0.000 1.522 47 K HN -0.270 nan 8.250 nan 0.000 0.412 48 P HA 0.144 nan 4.420 nan 0.000 0.267 48 P C -0.872 176.471 177.300 0.071 0.000 1.205 48 P CA 0.132 63.265 63.100 0.055 0.000 0.765 48 P CB 0.279 32.004 31.700 0.042 0.000 0.828 49 I N 3.664 124.288 120.570 0.090 0.000 2.389 49 I HA 0.252 4.442 4.170 0.033 0.000 0.288 49 I C 0.415 176.585 176.117 0.087 0.000 0.999 49 I CA -0.967 60.402 61.300 0.115 0.000 1.129 49 I CB 1.078 39.195 38.000 0.196 0.000 1.288 49 I HN 0.083 nan 8.210 nan 0.000 0.444 50 L N 5.105 126.364 121.223 0.060 0.000 2.467 50 L HA 0.187 4.547 4.340 0.033 0.000 0.270 50 L C 0.774 177.673 176.870 0.048 0.000 1.205 50 L CA -0.281 54.585 54.840 0.044 0.000 0.828 50 L CB 0.093 42.166 42.059 0.024 0.000 1.101 50 L HN 0.601 nan 8.230 nan 0.000 0.479 51 K N 1.061 121.492 120.400 0.052 0.000 2.436 51 K HA 0.134 4.474 4.320 0.033 0.000 0.275 51 K C 0.983 177.612 176.600 0.049 0.000 0.999 51 K CA 0.897 57.224 56.287 0.066 0.000 0.980 51 K CB 0.323 32.864 32.500 0.069 0.000 0.919 51 K HN 0.818 nan 8.250 nan 0.000 0.484 52 G N 2.389 111.226 108.800 0.062 0.000 2.176 52 G HA2 -0.290 3.690 3.960 0.033 0.000 0.253 52 G HA3 -0.290 3.690 3.960 0.033 0.000 0.253 52 G C -0.123 174.738 174.900 -0.065 0.000 0.979 52 G CA 0.554 45.669 45.100 0.025 0.000 0.641 52 G HN 0.636 nan 8.290 nan 0.000 0.530 53 K N 1.204 121.543 120.400 -0.103 0.000 2.412 53 K HA 0.460 4.800 4.320 0.033 0.000 0.281 53 K C 0.406 176.754 176.600 -0.420 0.000 1.027 53 K CA -0.028 56.105 56.287 -0.257 0.000 0.989 53 K CB 0.455 32.794 32.500 -0.268 0.000 0.935 53 K HN 0.321 nan 8.250 nan 0.000 0.475 54 K N 4.263 124.397 120.400 -0.444 0.000 2.185 54 K HA 0.344 4.684 4.320 0.033 0.000 0.269 54 K C -1.217 175.129 176.600 -0.423 0.000 0.987 54 K CA -0.514 55.570 56.287 -0.338 0.000 0.865 54 K CB 0.496 32.880 32.500 -0.193 0.000 1.090 54 K HN 0.482 nan 8.250 nan 0.000 0.450 55 F N 1.688 121.729 119.950 0.151 0.000 2.546 55 F HA 0.686 5.244 4.527 0.052 0.000 0.320 55 F C 0.769 176.583 175.800 0.022 0.000 1.076 55 F CA -0.115 57.985 58.000 0.166 0.000 0.928 55 F CB 2.585 41.718 39.000 0.222 0.000 1.189 55 F HN 0.804 nan 8.300 nan 0.000 0.465 56 G N 1.638 110.499 108.800 0.102 0.000 2.315 56 G HA2 0.195 4.175 3.960 0.033 0.000 0.296 56 G HA3 0.195 4.175 3.960 0.033 0.000 0.296 56 G C -3.310 171.419 174.900 -0.286 0.000 1.289 56 G CA -1.208 43.687 45.100 -0.342 0.000 0.996 56 G HN 0.451 nan 8.290 nan 0.000 0.487 57 P HA 0.486 nan 4.420 nan 0.000 0.277 57 P C -0.606 176.357 177.300 -0.562 0.000 1.240 57 P CA -0.457 62.035 63.100 -1.012 0.000 0.798 57 P CB 0.850 32.101 31.700 -0.748 0.000 0.979 58 F N 2.837 122.373 119.950 -0.689 0.000 2.543 58 F HA 0.233 4.780 4.527 0.033 0.000 0.375 58 F C 0.230 175.873 175.800 -0.262 0.000 1.075 58 F CA 0.192 57.906 58.000 -0.476 0.000 1.225 58 F CB 0.460 39.171 39.000 -0.482 0.000 1.099 58 F HN 0.181 nan 8.300 nan 0.000 0.561 59 V N 3.541 123.206 119.914 -0.415 0.000 3.001 59 V HA 1.082 5.222 4.120 0.033 0.000 0.314 59 V C -0.388 175.578 176.094 -0.214 0.000 1.099 59 V CA -0.040 62.154 62.300 -0.177 0.000 0.989 59 V CB 1.228 32.968 31.823 -0.138 0.000 1.040 59 V HN 1.165 nan 8.190 nan 0.000 0.434 60 G N 0.721 109.514 108.800 -0.013 0.000 2.451 60 G HA2 0.446 4.425 3.960 0.033 0.000 0.292 60 G HA3 0.446 4.425 3.960 0.033 0.000 0.292 60 G C -2.003 172.929 174.900 0.053 0.000 1.427 60 G CA -0.779 44.338 45.100 0.029 0.000 0.792 60 G HN 0.765 nan 8.290 nan 0.000 0.498 61 D N 0.789 121.217 120.400 0.045 0.000 2.424 61 D HA 0.244 4.904 4.640 0.033 0.000 0.244 61 D C 0.352 176.678 176.300 0.043 0.000 1.134 61 D CA 0.487 54.503 54.000 0.027 0.000 0.881 61 D CB 1.141 41.953 40.800 0.021 0.000 1.191 61 D HN 0.226 nan 8.370 nan 0.000 0.445 62 K N 2.853 123.252 120.400 -0.000 0.000 2.349 62 K HA 0.228 4.567 4.320 0.033 0.000 0.288 62 K C 0.046 176.649 176.600 0.006 0.000 1.058 62 K CA -0.001 56.278 56.287 -0.014 0.000 0.953 62 K CB 0.777 33.201 32.500 -0.127 0.000 0.997 62 K HN 0.227 nan 8.250 nan 0.000 0.477 63 K N 2.613 123.040 120.400 0.046 0.000 2.477 63 K HA 0.303 4.642 4.320 0.033 0.000 0.255 63 K C -0.836 175.806 176.600 0.070 0.000 0.952 63 K CA -1.016 55.300 56.287 0.047 0.000 0.826 63 K CB 2.304 34.835 32.500 0.052 0.000 1.331 63 K HN 0.276 nan 8.250 nan 0.000 0.437 64 K N 1.100 121.535 120.400 0.059 0.000 2.258 64 K HA 0.088 4.428 4.320 0.033 0.000 0.264 64 K C 1.003 177.647 176.600 0.074 0.000 1.007 64 K CA -0.303 56.029 56.287 0.076 0.000 0.941 64 K CB 0.548 33.084 32.500 0.059 0.000 0.966 64 K HN 0.439 nan 8.250 nan 0.000 0.480 65 R N 1.581 122.132 120.500 0.085 0.000 2.117 65 R HA -0.179 4.181 4.340 0.033 0.000 0.243 65 R C 1.885 178.207 176.300 0.035 0.000 1.143 65 R CA 2.366 58.501 56.100 0.059 0.000 0.968 65 R CB -0.583 29.746 30.300 0.048 0.000 0.863 65 R HN 0.762 nan 8.270 nan 0.000 0.444 66 S N -0.816 114.905 115.700 0.034 0.000 2.507 66 S HA -0.111 4.379 4.470 0.033 0.000 0.235 66 S C 1.479 176.091 174.600 0.020 0.000 0.988 66 S CA 0.880 59.093 58.200 0.022 0.000 0.944 66 S CB -0.102 63.111 63.200 0.021 0.000 0.762 66 S HN 0.541 nan 8.310 nan 0.000 0.526 67 Q N 0.239 120.056 119.800 0.027 0.000 2.352 67 Q HA 0.295 4.654 4.340 0.033 0.000 0.212 67 Q C -0.327 175.690 176.000 0.028 0.000 0.888 67 Q CA 0.021 55.839 55.803 0.025 0.000 0.934 67 Q CB 0.674 29.428 28.738 0.028 0.000 1.093 67 Q HN 0.405 nan 8.270 nan 0.000 0.523 68 V N 1.910 121.843 119.914 0.032 0.000 2.567 68 V HA 0.073 4.212 4.120 0.033 0.000 0.289 68 V C 0.250 176.355 176.094 0.018 0.000 1.049 68 V CA -0.195 62.125 62.300 0.034 0.000 0.969 68 V CB 1.532 33.383 31.823 0.047 0.000 0.995 68 V HN 0.243 nan 8.190 nan 0.000 0.471 69 K N 2.202 122.614 120.400 0.021 0.000 2.374 69 K HA 0.262 4.602 4.320 0.033 0.000 0.202 69 K C 0.069 176.669 176.600 -0.000 0.000 1.040 69 K CA -0.180 56.113 56.287 0.009 0.000 1.085 69 K CB -0.024 32.486 32.500 0.016 0.000 0.873 69 K HN 0.806 nan 8.250 nan 0.000 0.539 70 N N -0.900 117.800 118.700 0.000 0.000 2.647 70 N HA 0.275 5.034 4.740 0.033 0.000 0.266 70 N C -0.850 174.612 175.510 -0.080 0.000 1.373 70 N CA -0.967 52.063 53.050 -0.035 0.000 0.807 70 N CB 0.885 39.373 38.487 0.003 0.000 1.513 70 N HN -0.188 nan 8.380 nan 0.000 0.505 71 N N -0.185 118.412 118.700 -0.172 0.000 2.282 71 N HA 0.180 4.939 4.740 0.033 0.000 0.240 71 N C -0.049 175.208 175.510 -0.421 0.000 1.182 71 N CA 0.048 52.937 53.050 -0.269 0.000 0.874 71 N CB 0.904 39.205 38.487 -0.310 0.000 1.126 71 N HN 0.348 nan 8.380 nan 0.000 0.516 72 V N -0.589 119.128 119.914 -0.329 0.000 2.690 72 V HA 0.053 4.192 4.120 0.033 0.000 0.240 72 V C 0.452 176.426 176.094 -0.201 0.000 1.078 72 V CA 0.832 62.873 62.300 -0.431 0.000 1.102 72 V CB -0.179 31.298 31.823 -0.577 0.000 0.800 72 V HN 0.124 nan 8.190 nan 0.000 0.479 73 Y N 1.417 121.769 120.300 0.087 0.000 2.746 73 Y HA 0.624 5.191 4.550 0.028 0.000 0.312 73 Y C 0.175 176.231 175.900 0.260 0.000 1.117 73 Y CA -0.735 57.479 58.100 0.191 0.000 1.324 73 Y CB -0.086 38.437 38.460 0.106 0.000 1.173 73 Y HN 0.383 nan 8.280 nan 0.000 0.529 74 M N -2.652 117.033 119.600 0.143 0.000 2.520 74 M HA 0.687 5.186 4.480 0.033 0.000 0.283 74 M C -2.071 174.036 176.300 -0.322 0.000 1.237 74 M CA -1.120 54.224 55.300 0.074 0.000 0.885 74 M CB 1.862 34.522 32.600 0.099 0.000 1.727 74 M HN 0.020 nan 8.290 nan 0.000 0.468 75 W N 0.202 121.481 121.300 -0.035 0.000 2.962 75 W HA 0.677 5.353 4.660 0.027 0.000 0.341 75 W C -0.889 175.699 176.519 0.114 0.000 1.155 75 W CA -0.094 57.242 57.345 -0.016 0.000 1.165 75 W CB 1.879 31.233 29.460 -0.176 0.000 1.435 75 W HN 0.650 nan 8.180 nan 0.000 0.546 76 E N 1.278 121.736 120.200 0.429 0.000 2.166 76 E HA 0.580 4.949 4.350 0.033 0.000 0.275 76 E C -1.177 175.768 176.600 0.574 0.000 0.941 76 E CA -0.781 55.887 56.400 0.447 0.000 0.784 76 E CB 2.145 32.039 29.700 0.323 0.000 1.115 76 E HN 0.080 nan 8.360 nan 0.000 0.399 77 V N 3.134 123.359 119.914 0.519 0.000 2.760 77 V HA 0.170 4.310 4.120 0.033 0.000 0.309 77 V C -1.259 174.756 176.094 -0.132 0.000 1.077 77 V CA -1.003 61.426 62.300 0.215 0.000 0.910 77 V CB 1.527 33.406 31.823 0.094 0.000 1.008 77 V HN 0.634 nan 8.190 nan 0.000 0.424 78 Y N 4.497 124.282 120.300 -0.858 0.000 2.316 78 Y HA 0.601 5.170 4.550 0.032 0.000 0.331 78 Y C -1.136 174.233 175.900 -0.886 0.000 1.083 78 Y CA -0.499 56.904 58.100 -1.161 0.000 1.206 78 Y CB 0.867 38.379 38.460 -1.580 0.000 1.195 78 Y HN 0.584 nan 8.280 nan 0.000 0.497 79 Y N 7.129 126.824 120.300 -1.008 0.000 2.326 79 Y HA 0.385 4.954 4.550 0.031 0.000 0.331 79 Y C -2.235 173.082 175.900 -0.972 0.000 0.962 79 Y CA -2.887 54.781 58.100 -0.720 0.000 1.167 79 Y CB 1.223 39.460 38.460 -0.370 0.000 1.148 79 Y HN 0.596 nan 8.280 nan 0.000 0.463 80 P HA -0.045 nan 4.420 nan 0.000 0.261 80 P C -0.113 177.077 177.300 -0.184 0.000 1.183 80 P CA 0.814 63.733 63.100 -0.302 0.000 0.761 80 P CB 0.366 32.034 31.700 -0.053 0.000 0.785 81 N N 0.258 118.885 118.700 -0.121 0.000 2.936 81 N HA -0.196 4.563 4.740 0.033 0.000 0.236 81 N C 0.355 175.824 175.510 -0.069 0.000 0.930 81 N CA 0.810 53.828 53.050 -0.054 0.000 0.966 81 N CB -1.344 37.128 38.487 -0.025 0.000 1.090 81 N HN 0.327 nan 8.380 nan 0.000 0.592 82 L N -0.907 120.238 121.223 -0.130 0.000 2.624 82 L HA 0.500 4.860 4.340 0.033 0.000 0.222 82 L C 1.212 178.030 176.870 -0.086 0.000 1.046 82 L CA 2.003 56.785 54.840 -0.097 0.000 0.872 82 L CB 0.296 42.294 42.059 -0.102 0.000 1.190 82 L HN 0.483 nan 8.230 nan 0.000 0.487 83 G N -1.689 106.986 108.800 -0.209 0.000 2.409 83 G HA2 -0.217 3.763 3.960 0.033 0.000 0.421 83 G HA3 -0.217 3.763 3.960 0.033 0.000 0.421 83 G C -1.435 173.396 174.900 -0.115 0.000 1.259 83 G CA -0.445 44.602 45.100 -0.088 0.000 1.011 83 G HN 0.110 nan 8.290 nan 0.000 0.497 84 W N 0.889 122.304 121.300 0.191 0.000 2.356 84 W HA 0.669 5.347 4.660 0.031 0.000 0.311 84 W C 0.703 177.320 176.519 0.164 0.000 1.328 84 W CA -0.217 57.258 57.345 0.218 0.000 1.251 84 W CB 0.782 30.360 29.460 0.196 0.000 1.280 84 W HN 0.347 nan 8.180 nan 0.000 0.524 85 M N 3.747 123.602 119.600 0.425 0.000 2.535 85 M HA 0.313 4.813 4.480 0.033 0.000 0.314 85 M C -0.772 175.729 176.300 0.336 0.000 1.153 85 M CA -0.947 54.540 55.300 0.312 0.000 0.924 85 M CB 1.379 34.108 32.600 0.214 0.000 1.710 85 M HN 0.207 nan 8.290 nan 0.000 0.451 86 C N 3.217 122.660 119.300 0.238 0.000 2.388 86 C HA 0.541 5.021 4.460 0.033 0.000 0.362 86 C C 0.404 175.528 174.990 0.223 0.000 1.266 86 C CA -0.768 58.385 59.018 0.224 0.000 2.028 86 C CB -0.131 27.702 27.740 0.154 0.000 2.440 86 C HN 0.534 nan 8.230 nan 0.000 0.547 87 I N 3.532 124.272 120.570 0.283 0.000 2.307 87 I HA 0.223 4.413 4.170 0.033 0.000 0.287 87 I C -0.062 176.277 176.117 0.371 0.000 1.054 87 I CA 0.177 61.667 61.300 0.316 0.000 1.218 87 I CB 0.389 38.634 38.000 0.407 0.000 1.398 87 I HN 0.641 nan 8.210 nan 0.000 0.475 88 D N 5.540 126.092 120.400 0.252 0.000 2.392 88 D HA 0.538 5.198 4.640 0.033 0.000 0.228 88 D C 0.337 176.737 176.300 0.167 0.000 1.074 88 D CA -0.325 53.808 54.000 0.221 0.000 0.838 88 D CB 1.769 42.650 40.800 0.134 0.000 1.067 88 D HN 0.572 nan 8.370 nan 0.000 0.511 89 A N 3.032 125.977 122.820 0.208 0.000 2.545 89 A HA 0.162 4.501 4.320 0.033 0.000 0.277 89 A C 1.702 179.254 177.584 -0.053 0.000 1.301 89 A CA -0.196 51.855 52.037 0.023 0.000 0.935 89 A CB -0.113 18.798 19.000 -0.149 0.000 1.093 89 A HN 0.565 nan 8.150 nan 0.000 0.519 90 T N 0.483 115.046 114.554 0.015 0.000 2.685 90 T HA -0.160 4.210 4.350 0.033 0.000 0.268 90 T C 0.872 175.435 174.700 -0.229 0.000 1.034 90 T CA 1.851 63.879 62.100 -0.120 0.000 1.149 90 T CB -0.286 68.602 68.868 0.033 0.000 0.860 90 T HN 0.613 nan 8.240 nan 0.000 0.449 91 D N 1.943 122.272 120.400 -0.119 0.000 2.336 91 D HA 0.107 4.766 4.640 0.033 0.000 0.249 91 D C -1.502 174.729 176.300 -0.116 0.000 1.213 91 D CA -2.562 51.377 54.000 -0.101 0.000 0.870 91 D CB 1.435 42.209 40.800 -0.044 0.000 1.076 91 D HN 0.093 nan 8.370 nan 0.000 0.483 92 P HA -0.095 nan 4.420 nan 0.000 0.226 92 P C 0.789 178.078 177.300 -0.018 0.000 1.153 92 P CA 0.561 63.594 63.100 -0.112 0.000 0.777 92 P CB 0.469 32.139 31.700 -0.051 0.000 0.794 93 E N 0.346 120.559 120.200 0.022 0.000 2.333 93 E HA -0.133 4.236 4.350 0.033 0.000 0.198 93 E C 1.279 177.932 176.600 0.089 0.000 1.007 93 E CA 0.921 57.384 56.400 0.106 0.000 0.845 93 E CB -0.088 29.661 29.700 0.082 0.000 0.766 93 E HN 0.307 nan 8.360 nan 0.000 0.507 94 K N -0.157 120.252 120.400 0.015 0.000 2.358 94 K HA 0.182 4.521 4.320 0.033 0.000 0.197 94 K C 0.860 177.430 176.600 -0.050 0.000 1.025 94 K CA 0.125 56.407 56.287 -0.008 0.000 1.104 94 K CB 1.096 33.586 32.500 -0.018 0.000 0.855 94 K HN 0.050 nan 8.250 nan 0.000 0.531 95 G N 0.998 109.750 108.800 -0.080 0.000 3.175 95 G HA2 0.404 4.384 3.960 0.033 0.000 0.255 95 G HA3 0.404 4.384 3.960 0.033 0.000 0.255 95 G C -0.580 174.238 174.900 -0.138 0.000 1.352 95 G CA -0.494 44.484 45.100 -0.204 0.000 1.037 95 G HN 0.252 nan 8.290 nan 0.000 0.556 96 N N -2.409 116.150 118.700 -0.236 0.000 3.379 96 N HA 0.240 4.999 4.740 0.033 0.000 0.350 96 N C 1.188 176.685 175.510 -0.021 0.000 1.553 96 N CA -0.528 52.456 53.050 -0.109 0.000 0.712 96 N CB 0.214 38.614 38.487 -0.146 0.000 1.880 96 N HN 0.734 nan 8.380 nan 0.000 0.648 97 W N -0.735 120.576 121.300 0.017 0.000 2.421 97 W HA 0.040 4.744 4.660 0.073 0.000 0.270 97 W C 0.200 176.807 176.519 0.148 0.000 1.233 97 W CA 0.154 57.572 57.345 0.123 0.000 1.226 97 W CB -0.948 28.527 29.460 0.024 0.000 1.121 97 W HN 0.249 nan 8.180 nan 0.000 0.579 98 L N 1.696 122.537 121.223 -0.637 0.000 2.187 98 L HA -0.152 4.208 4.340 0.033 0.000 0.213 98 L C 3.033 179.923 176.870 0.032 0.000 1.100 98 L CA 1.949 56.491 54.840 -0.497 0.000 0.765 98 L CB -1.302 40.293 42.059 -0.772 0.000 0.904 98 L HN 0.009 nan 8.230 nan 0.000 0.437 99 R N -0.777 119.679 120.500 -0.074 0.000 2.117 99 R HA -0.241 4.119 4.340 0.033 0.000 0.243 99 R C 1.943 178.318 176.300 0.125 0.000 1.143 99 R CA 1.857 57.979 56.100 0.035 0.000 0.968 99 R CB -0.332 29.789 30.300 -0.299 0.000 0.863 99 R HN 0.352 nan 8.270 nan 0.000 0.444 100 Y N -0.060 120.391 120.300 0.252 0.000 2.546 100 Y HA 0.073 4.677 4.550 0.090 0.000 0.287 100 Y C 0.558 176.604 175.900 0.244 0.000 1.158 100 Y CA -0.136 58.126 58.100 0.270 0.000 1.307 100 Y CB 0.429 39.026 38.460 0.228 0.000 1.036 100 Y HN -0.196 nan 8.280 nan 0.000 0.532 101 V N 2.440 122.563 119.914 0.349 0.000 2.425 101 V HA -0.077 4.063 4.120 0.033 0.000 0.276 101 V C 0.012 176.154 176.094 0.080 0.000 1.017 101 V CA -0.413 62.013 62.300 0.210 0.000 1.062 101 V CB -0.581 31.390 31.823 0.246 0.000 0.997 101 V HN 0.291 nan 8.190 nan 0.000 0.476 102 N N 3.667 122.398 118.700 0.051 0.000 2.371 102 N HA 0.241 5.001 4.740 0.033 0.000 0.243 102 N C -0.558 174.935 175.510 -0.028 0.000 1.287 102 N CA -0.086 52.998 53.050 0.056 0.000 0.911 102 N CB 0.360 38.889 38.487 0.069 0.000 1.142 102 N HN 0.602 nan 8.380 nan 0.000 0.451 103 W N 0.624 121.898 121.300 -0.044 0.000 2.365 103 W HA 0.555 5.236 4.660 0.035 0.000 0.316 103 W C 0.329 176.864 176.519 0.027 0.000 1.164 103 W CA -0.608 56.725 57.345 -0.019 0.000 1.204 103 W CB 0.463 29.884 29.460 -0.065 0.000 1.213 103 W HN 0.419 nan 8.180 nan 0.000 0.539 104 A N 2.469 125.463 122.820 0.289 0.000 2.445 104 A HA 0.197 4.537 4.320 0.033 0.000 0.242 104 A C -0.269 177.391 177.584 0.128 0.000 1.075 104 A CA -0.419 51.696 52.037 0.130 0.000 0.777 104 A CB 0.123 19.135 19.000 0.020 0.000 1.013 104 A HN 0.810 nan 8.150 nan 0.000 0.493 105 C N 2.371 121.668 119.300 -0.004 0.000 2.442 105 C HA 0.436 4.916 4.460 0.033 0.000 0.362 105 C C 1.237 176.114 174.990 -0.188 0.000 1.242 105 C CA 0.620 59.623 59.018 -0.024 0.000 1.741 105 C CB -1.911 25.818 27.740 -0.018 0.000 2.378 105 C HN 1.220 nan 8.230 nan 0.000 0.549 106 S N 3.649 119.224 115.700 -0.207 0.000 3.477 106 S HA -0.203 4.287 4.470 0.033 0.000 0.357 106 S C 1.150 175.120 174.600 -1.050 0.000 1.083 106 S CA 1.610 59.525 58.200 -0.474 0.000 1.042 106 S CB -1.669 61.400 63.200 -0.218 0.000 0.911 106 S HN 2.329 nan 8.310 nan 0.000 0.490 107 G N -1.182 106.719 108.800 -1.498 0.000 2.179 107 G HA2 -0.062 3.917 3.960 0.033 0.000 0.260 107 G HA3 -0.062 3.917 3.960 0.033 0.000 0.260 107 G C -0.173 174.459 174.900 -0.447 0.000 0.977 107 G CA 0.861 45.280 45.100 -1.135 0.000 0.641 107 G HN 1.613 nan 8.290 nan 0.000 0.533 108 E N -0.119 119.882 120.200 -0.333 0.000 2.351 108 E HA 0.654 5.024 4.350 0.033 0.000 0.266 108 E C 1.013 177.549 176.600 -0.107 0.000 1.031 108 E CA 1.411 57.706 56.400 -0.175 0.000 0.911 108 E CB -0.981 28.640 29.700 -0.132 0.000 0.986 108 E HN 2.322 nan 8.360 nan 0.000 0.446 109 E N 1.136 121.291 120.200 -0.075 0.000 2.868 109 E HA -0.252 4.118 4.350 0.033 0.000 0.278 109 E C 0.489 177.068 176.600 -0.035 0.000 1.009 109 E CA 1.336 57.710 56.400 -0.043 0.000 0.856 109 E CB -2.657 27.021 29.700 -0.037 0.000 1.428 109 E HN 1.166 nan 8.360 nan 0.000 0.423 110 Q N -0.059 119.720 119.800 -0.036 0.000 2.300 110 Q HA 0.316 4.676 4.340 0.033 0.000 0.280 110 Q C 0.752 176.773 176.000 0.035 0.000 1.033 110 Q CA 0.797 56.607 55.803 0.012 0.000 0.903 110 Q CB 0.236 29.011 28.738 0.062 0.000 1.195 110 Q HN 0.697 nan 8.270 nan 0.000 0.386 111 N N 3.856 122.577 118.700 0.035 0.000 2.143 111 N HA 0.218 4.977 4.740 0.033 0.000 0.222 111 N C -0.912 174.654 175.510 0.092 0.000 1.264 111 N CA -0.125 52.966 53.050 0.068 0.000 0.897 111 N CB 0.550 39.068 38.487 0.052 0.000 1.092 111 N HN 0.371 nan 8.380 nan 0.000 0.516 112 L N 0.759 122.010 121.223 0.048 0.000 2.370 112 L HA 0.660 5.019 4.340 0.033 0.000 0.266 112 L C -1.332 175.553 176.870 0.025 0.000 1.002 112 L CA -1.395 53.435 54.840 -0.017 0.000 0.818 112 L CB 1.809 43.764 42.059 -0.173 0.000 1.325 112 L HN 0.085 nan 8.230 nan 0.000 0.418 113 F N 1.214 121.129 119.950 -0.059 0.000 2.588 113 F HA 0.871 5.419 4.527 0.036 0.000 0.314 113 F C -2.883 172.870 175.800 -0.079 0.000 1.069 113 F CA -2.675 55.293 58.000 -0.054 0.000 0.931 113 F CB 1.238 40.255 39.000 0.028 0.000 1.260 113 F HN 0.097 nan 8.300 nan 0.000 0.465 114 P HA 0.524 nan 4.420 nan 0.000 0.286 114 P C -1.492 175.823 177.300 0.026 0.000 1.261 114 P CA -0.398 62.604 63.100 -0.163 0.000 0.821 114 P CB 2.144 33.522 31.700 -0.536 0.000 1.013 115 L N -1.079 120.121 121.223 -0.037 0.000 2.472 115 L HA 0.653 5.012 4.340 0.033 0.000 0.260 115 L C -0.735 176.155 176.870 0.034 0.000 0.963 115 L CA -0.998 53.870 54.840 0.047 0.000 0.829 115 L CB 2.784 44.895 42.059 0.086 0.000 1.348 115 L HN 0.229 nan 8.230 nan 0.000 0.408 116 E N 3.213 123.439 120.200 0.043 0.000 2.174 116 E HA 0.659 5.029 4.350 0.033 0.000 0.282 116 E C -1.432 175.198 176.600 0.048 0.000 0.992 116 E CA -0.657 55.777 56.400 0.056 0.000 0.803 116 E CB 1.442 31.166 29.700 0.040 0.000 1.090 116 E HN 0.684 nan 8.360 nan 0.000 0.396 117 I N 3.861 124.489 120.570 0.096 0.000 2.569 117 I HA 0.202 4.392 4.170 0.033 0.000 0.290 117 I C -0.472 175.701 176.117 0.094 0.000 1.088 117 I CA -1.019 60.287 61.300 0.010 0.000 1.047 117 I CB 1.876 39.742 38.000 -0.224 0.000 1.237 117 I HN 0.562 nan 8.210 nan 0.000 0.421 118 N N 6.247 124.970 118.700 0.038 0.000 2.714 118 N HA -0.228 4.532 4.740 0.033 0.000 0.252 118 N C -0.050 175.494 175.510 0.058 0.000 1.014 118 N CA 0.783 53.863 53.050 0.049 0.000 0.735 118 N CB -0.762 37.765 38.487 0.067 0.000 0.924 118 N HN 0.743 nan 8.380 nan 0.000 0.540 119 R N -4.072 116.431 120.500 0.004 0.000 3.641 119 R HA -0.192 4.167 4.340 0.033 0.000 0.286 119 R C 0.024 176.338 176.300 0.023 0.000 1.153 119 R CA 1.295 57.349 56.100 -0.077 0.000 0.775 119 R CB -2.215 27.971 30.300 -0.190 0.000 1.215 119 R HN 0.556 nan 8.270 nan 0.000 0.474 120 A N 0.413 123.282 122.820 0.082 0.000 2.498 120 A HA 0.705 5.044 4.320 0.033 0.000 0.298 120 A C -0.158 177.445 177.584 0.031 0.000 1.075 120 A CA -0.815 51.258 52.037 0.061 0.000 0.714 120 A CB 1.287 20.294 19.000 0.011 0.000 1.299 120 A HN 0.126 nan 8.150 nan 0.000 0.407 121 I N 1.718 122.219 120.570 -0.114 0.000 2.416 121 I HA 0.255 4.444 4.170 0.033 0.000 0.288 121 I C -0.620 175.271 176.117 -0.376 0.000 1.051 121 I CA 0.305 61.449 61.300 -0.260 0.000 1.375 121 I CB -0.282 37.353 38.000 -0.608 0.000 1.407 121 I HN 0.602 nan 8.210 nan 0.000 0.516 122 Y N 5.336 125.486 120.300 -0.251 0.000 2.587 122 Y HA 0.474 5.044 4.550 0.033 0.000 0.337 122 Y C -0.402 175.418 175.900 -0.133 0.000 1.065 122 Y CA -0.771 57.195 58.100 -0.222 0.000 1.126 122 Y CB 1.716 40.091 38.460 -0.142 0.000 1.279 122 Y HN 0.283 nan 8.280 nan 0.000 0.489 123 Y N 1.370 121.631 120.300 -0.065 0.000 2.352 123 Y HA 0.450 5.016 4.550 0.027 0.000 0.339 123 Y C -0.190 175.612 175.900 -0.164 0.000 0.992 123 Y CA -1.986 56.022 58.100 -0.154 0.000 1.100 123 Y CB 1.720 40.151 38.460 -0.048 0.000 1.192 123 Y HN 0.381 nan 8.280 nan 0.000 0.458 124 K N 1.329 121.515 120.400 -0.357 0.000 2.316 124 K HA 0.481 4.821 4.320 0.033 0.000 0.251 124 K C -0.568 175.799 176.600 -0.388 0.000 0.934 124 K CA -0.671 55.316 56.287 -0.500 0.000 0.802 124 K CB 1.310 33.280 32.500 -0.885 0.000 1.171 124 K HN 0.743 nan 8.250 nan 0.000 0.426 125 T N 1.712 116.216 114.554 -0.084 0.000 2.851 125 T HA 0.094 4.463 4.350 0.033 0.000 0.298 125 T C 0.914 175.738 174.700 0.206 0.000 0.977 125 T CA -0.676 61.475 62.100 0.085 0.000 1.126 125 T CB 0.904 69.850 68.868 0.130 0.000 0.916 125 T HN 0.536 nan 8.240 nan 0.000 0.529 126 L N 1.715 123.109 121.223 0.286 0.000 2.270 126 L HA 0.356 4.716 4.340 0.033 0.000 0.210 126 L C 0.766 177.744 176.870 0.180 0.000 1.104 126 L CA 1.208 56.254 54.840 0.343 0.000 0.804 126 L CB -0.581 41.662 42.059 0.307 0.000 0.937 126 L HN 0.951 nan 8.230 nan 0.000 0.450 127 K N -2.090 118.393 120.400 0.138 0.000 2.579 127 K HA 0.505 4.844 4.320 0.033 0.000 0.284 127 K C -2.976 173.677 176.600 0.088 0.000 0.990 127 K CA -1.900 54.443 56.287 0.093 0.000 0.880 127 K CB 0.712 33.254 32.500 0.071 0.000 1.488 127 K HN -0.378 nan 8.250 nan 0.000 0.425 128 P HA 0.129 nan 4.420 nan 0.000 0.267 128 P C -0.754 176.589 177.300 0.073 0.000 1.200 128 P CA 0.057 63.199 63.100 0.069 0.000 0.772 128 P CB 0.339 32.071 31.700 0.054 0.000 0.855 129 I N 1.370 121.990 120.570 0.083 0.000 2.406 129 I HA 0.498 4.688 4.170 0.033 0.000 0.290 129 I C 0.363 176.525 176.117 0.076 0.000 0.999 129 I CA -1.014 60.335 61.300 0.082 0.000 1.124 129 I CB 1.866 39.925 38.000 0.099 0.000 1.289 129 I HN 0.295 nan 8.210 nan 0.000 0.441 130 A N 7.984 130.845 122.820 0.069 0.000 2.302 130 A HA 0.704 5.044 4.320 0.033 0.000 0.285 130 A C -2.460 175.170 177.584 0.076 0.000 1.105 130 A CA -1.507 50.569 52.037 0.064 0.000 0.816 130 A CB -0.091 18.943 19.000 0.056 0.000 1.067 130 A HN 0.399 nan 8.150 nan 0.000 0.489 131 P HA 0.223 nan 4.420 nan 0.000 0.266 131 P C 0.928 178.276 177.300 0.080 0.000 1.195 131 P CA 1.690 64.826 63.100 0.061 0.000 0.768 131 P CB 0.552 32.269 31.700 0.029 0.000 0.838 132 G N 1.072 109.939 108.800 0.113 0.000 2.179 132 G HA2 -0.241 3.738 3.960 0.033 0.000 0.260 132 G HA3 -0.241 3.738 3.960 0.033 0.000 0.260 132 G C -0.072 175.053 174.900 0.375 0.000 0.977 132 G CA -0.102 45.095 45.100 0.161 0.000 0.641 132 G HN 0.592 nan 8.290 nan 0.000 0.533 133 E N 0.365 120.744 120.200 0.299 0.000 2.231 133 E HA 0.453 4.822 4.350 0.033 0.000 0.277 133 E C 0.048 176.689 176.600 0.068 0.000 0.999 133 E CA -0.610 55.920 56.400 0.217 0.000 0.827 133 E CB 1.380 31.137 29.700 0.096 0.000 1.101 133 E HN 0.412 nan 8.360 nan 0.000 0.393 134 E N 2.372 122.364 120.200 -0.347 0.000 2.338 134 E HA 0.097 4.466 4.350 0.033 0.000 0.272 134 E C -0.957 175.421 176.600 -0.370 0.000 1.029 134 E CA -0.691 55.196 56.400 -0.856 0.000 0.872 134 E CB 0.558 29.532 29.700 -1.210 0.000 1.015 134 E HN 0.194 nan 8.360 nan 0.000 0.417 135 L N 5.371 126.417 121.223 -0.295 0.000 2.360 135 L HA 0.251 4.611 4.340 0.033 0.000 0.276 135 L C -0.542 176.243 176.870 -0.141 0.000 1.121 135 L CA 0.527 55.290 54.840 -0.128 0.000 0.845 135 L CB 0.536 42.574 42.059 -0.036 0.000 1.143 135 L HN 0.495 nan 8.230 nan 0.000 0.452 136 L N 4.446 125.601 121.223 -0.112 0.000 2.439 136 L HA 0.540 4.900 4.340 0.033 0.000 0.270 136 L C -0.527 176.258 176.870 -0.142 0.000 0.972 136 L CA -0.639 54.132 54.840 -0.115 0.000 0.836 136 L CB 2.155 44.169 42.059 -0.074 0.000 1.255 136 L HN 0.249 nan 8.230 nan 0.000 0.404 137 V N 2.845 122.587 119.914 -0.287 0.000 2.716 137 V HA 0.560 4.700 4.120 0.033 0.000 0.304 137 V C -1.192 174.776 176.094 -0.209 0.000 1.053 137 V CA -0.039 61.997 62.300 -0.440 0.000 0.984 137 V CB 2.109 33.352 31.823 -0.966 0.000 1.021 137 V HN 0.767 nan 8.190 nan 0.000 0.467 138 W N 3.134 124.257 121.300 -0.295 0.000 2.961 138 W HA 0.554 5.231 4.660 0.029 0.000 0.368 138 W C -1.338 175.158 176.519 -0.038 0.000 1.213 138 W CA -0.838 56.421 57.345 -0.143 0.000 1.173 138 W CB 1.043 30.505 29.460 0.003 0.000 1.487 138 W HN 0.528 nan 8.180 nan 0.000 0.585 139 Y N 2.217 122.490 120.300 -0.045 0.000 2.385 139 Y HA 0.132 4.703 4.550 0.036 0.000 0.346 139 Y C 1.200 177.233 175.900 0.222 0.000 1.270 139 Y CA 0.078 58.186 58.100 0.014 0.000 1.472 139 Y CB -0.040 38.219 38.460 -0.334 0.000 1.354 139 Y HN 0.058 nan 8.280 nan 0.000 0.611 140 N N 0.492 119.398 118.700 0.344 0.000 2.458 140 N HA 0.168 4.927 4.740 0.033 0.000 0.258 140 N C 0.134 175.768 175.510 0.207 0.000 1.219 140 N CA 0.294 53.470 53.050 0.210 0.000 0.902 140 N CB 0.873 39.438 38.487 0.130 0.000 1.076 140 N HN 0.864 nan 8.380 nan 0.000 0.455 141 G N 0.245 109.136 108.800 0.152 0.000 2.509 141 G HA2 0.287 4.267 3.960 0.033 0.000 0.328 141 G HA3 0.287 4.267 3.960 0.033 0.000 0.328 141 G C -0.629 174.308 174.900 0.061 0.000 1.194 141 G CA -0.538 44.650 45.100 0.146 0.000 0.967 141 G HN 0.428 nan 8.290 nan 0.000 0.488 142 E N 0.239 120.473 120.200 0.056 0.000 2.052 142 E HA 0.315 4.684 4.350 0.033 0.000 0.283 142 E C 0.550 177.158 176.600 0.013 0.000 1.071 142 E CA 0.312 56.727 56.400 0.024 0.000 0.851 142 E CB 1.099 30.812 29.700 0.022 0.000 1.066 142 E HN 0.680 nan 8.360 nan 0.000 0.396 143 D N 3.588 123.985 120.400 -0.006 0.000 2.354 143 D HA -0.046 4.614 4.640 0.033 0.000 0.209 143 D C 0.534 176.827 176.300 -0.012 0.000 1.015 143 D CA -0.054 53.938 54.000 -0.014 0.000 0.867 143 D CB 0.005 40.782 40.800 -0.039 0.000 0.933 143 D HN 0.168 nan 8.370 nan 0.000 0.520 144 N N 2.083 120.777 118.700 -0.009 0.000 2.513 144 N HA 0.311 5.070 4.740 0.033 0.000 0.268 144 N C -2.327 173.180 175.510 -0.005 0.000 1.180 144 N CA -0.873 52.172 53.050 -0.008 0.000 0.948 144 N CB 1.361 39.843 38.487 -0.008 0.000 1.083 144 N HN 0.323 nan 8.380 nan 0.000 0.455 145 P HA 0.210 nan 4.420 nan 0.000 0.287 145 P C -0.773 176.525 177.300 -0.003 0.000 1.294 145 P CA -0.181 62.917 63.100 -0.004 0.000 0.776 145 P CB 0.958 32.656 31.700 -0.004 0.000 0.889 146 E N 3.953 124.152 120.200 -0.002 0.000 2.028 146 E HA 0.255 4.625 4.350 0.033 0.000 0.275 146 E C 0.384 176.983 176.600 -0.002 0.000 1.171 146 E CA -0.152 56.247 56.400 -0.002 0.000 1.186 146 E CB -0.163 29.536 29.700 -0.001 0.000 1.256 146 E HN 0.526 nan 8.360 nan 0.000 0.474 147 I N 0.000 120.569 120.570 -0.002 0.000 2.984 147 I HA 0.000 4.190 4.170 0.033 0.000 0.288 147 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 147 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 147 I HN 0.000 nan 8.210 nan 0.000 0.494