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 1ss4_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXAKNKLLRX DNVSIVVESL DNAISFFEEI GLNLEGRANV EGEWAGRVTG DATA SEQUENCE LGSQCVEIAX XVTPDGHSRI ELSRFLTPPT IADHRTAPVN ALGYLRVXFT DATA SEQUENCE VEDIDEXVSR LTKHGAELVG EVVQYENSYR LCYIRGVEGI LIGLAEELG 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.584 177.584 -0.000 0.000 1.274 0 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 0 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 K N 0.787 121.188 120.400 0.001 0.000 2.814 3 K HA 0.430 4.745 4.320 -0.008 0.000 0.213 3 K C -0.584 176.017 176.600 0.002 0.000 1.113 3 K CA -0.181 56.106 56.287 0.001 0.000 1.145 3 K CB 0.213 32.714 32.500 0.001 0.000 0.948 3 K HN 0.372 nan 8.250 nan 0.000 0.464 4 N N 0.986 119.686 118.700 0.001 0.000 3.356 4 N HA 0.241 4.977 4.740 -0.008 0.000 0.246 4 N C -2.040 173.471 175.510 0.001 0.000 1.480 4 N CA -0.560 52.491 53.050 0.002 0.000 0.877 4 N CB 1.716 40.204 38.487 0.003 0.000 1.431 4 N HN 0.010 nan 8.380 nan 0.000 0.500 5 K N 1.101 121.502 120.400 0.002 0.000 2.557 5 K HA 0.387 4.702 4.320 -0.008 0.000 0.257 5 K C -1.725 174.876 176.600 0.002 0.000 0.933 5 K CA -0.586 55.701 56.287 0.001 0.000 0.820 5 K CB 1.510 34.010 32.500 0.000 0.000 1.330 5 K HN 0.355 nan 8.250 nan 0.000 0.432 6 L N 6.678 127.902 121.223 0.001 0.000 2.259 6 L HA 0.296 4.631 4.340 -0.008 0.000 0.288 6 L C 0.279 177.149 176.870 0.000 0.000 1.051 6 L CA 0.011 54.852 54.840 0.002 0.000 0.824 6 L CB 0.571 42.630 42.059 0.002 0.000 1.206 6 L HN 0.831 nan 8.230 nan 0.000 0.429 7 L N 4.582 125.806 121.223 0.002 0.000 2.131 7 L HA 0.121 4.456 4.340 -0.008 0.000 0.206 7 L C 1.046 177.917 176.870 0.001 0.000 1.087 7 L CA 0.467 55.308 54.840 0.001 0.000 0.767 7 L CB -0.529 41.532 42.059 0.003 0.000 0.917 7 L HN 0.768 nan 8.230 nan 0.000 0.441 11 N N -0.724 117.971 118.700 -0.008 0.000 3.348 11 N HA 0.367 5.103 4.740 -0.008 0.000 0.233 11 N C -2.145 173.335 175.510 -0.050 0.000 1.440 11 N CA -0.752 52.282 53.050 -0.028 0.000 0.887 11 N CB 1.958 40.424 38.487 -0.034 0.000 1.410 11 N HN 0.017 nan 8.380 nan 0.000 0.502 12 V N 0.266 120.131 119.914 -0.082 0.000 2.555 12 V HA 0.883 4.999 4.120 -0.008 0.000 0.302 12 V C -0.623 175.384 176.094 -0.145 0.000 1.038 12 V CA -0.087 62.135 62.300 -0.131 0.000 0.887 12 V CB 1.376 33.111 31.823 -0.147 0.000 0.991 12 V HN 1.095 nan 8.190 nan 0.000 0.434 13 S N 7.088 122.692 115.700 -0.160 0.000 2.578 13 S HA 0.820 5.285 4.470 -0.008 0.000 0.301 13 S C -0.794 173.729 174.600 -0.127 0.000 1.091 13 S CA -0.779 57.344 58.200 -0.128 0.000 1.032 13 S CB 1.637 64.784 63.200 -0.088 0.000 1.064 13 S HN 0.700 nan 8.310 nan 0.000 0.508 14 I N 1.754 122.270 120.570 -0.091 0.000 2.498 14 I HA 0.387 4.553 4.170 -0.008 0.000 0.290 14 I C -1.000 175.107 176.117 -0.016 0.000 1.032 14 I CA -1.227 60.045 61.300 -0.047 0.000 1.073 14 I CB 2.262 40.254 38.000 -0.013 0.000 1.251 14 I HN 0.400 nan 8.210 nan 0.000 0.426 15 V N 6.511 126.431 119.914 0.009 0.000 2.406 15 V HA 0.388 4.503 4.120 -0.008 0.000 0.272 15 V C 0.181 176.293 176.094 0.029 0.000 1.043 15 V CA -0.424 61.908 62.300 0.053 0.000 0.915 15 V CB 1.418 33.328 31.823 0.145 0.000 0.988 15 V HN 0.548 nan 8.190 nan 0.000 0.466 16 V N 2.074 122.009 119.914 0.036 0.000 3.113 16 V HA 0.585 4.701 4.120 -0.008 0.000 0.316 16 V C 0.747 176.860 176.094 0.032 0.000 1.125 16 V CA -0.486 61.831 62.300 0.029 0.000 1.026 16 V CB 2.047 33.897 31.823 0.045 0.000 1.080 16 V HN 0.727 nan 8.190 nan 0.000 0.444 17 E N 0.861 121.071 120.200 0.016 0.000 2.076 17 E HA 0.025 4.371 4.350 -0.008 0.000 0.190 17 E C 0.890 177.499 176.600 0.015 0.000 0.979 17 E CA 1.072 57.480 56.400 0.015 0.000 0.807 17 E CB 0.275 29.975 29.700 -0.001 0.000 0.761 17 E HN 0.831 nan 8.360 nan 0.000 0.454 18 S N 0.071 115.778 115.700 0.013 0.000 2.640 18 S HA 0.192 4.657 4.470 -0.008 0.000 0.320 18 S C 0.388 175.002 174.600 0.024 0.000 1.097 18 S CA -0.677 57.531 58.200 0.013 0.000 1.092 18 S CB 1.307 64.511 63.200 0.006 0.000 0.988 18 S HN 0.250 nan 8.310 nan 0.000 0.470 19 L N 4.525 125.760 121.223 0.020 0.000 2.056 19 L HA 0.058 4.394 4.340 -0.008 0.000 0.207 19 L C 1.803 178.695 176.870 0.037 0.000 1.078 19 L CA 2.031 56.887 54.840 0.027 0.000 0.749 19 L CB -0.568 41.495 42.059 0.006 0.000 0.901 19 L HN 0.677 nan 8.230 nan 0.000 0.433 20 D N -0.474 119.940 120.400 0.023 0.000 2.116 20 D HA -0.196 4.440 4.640 -0.008 0.000 0.193 20 D C 1.872 178.191 176.300 0.031 0.000 0.998 20 D CA 1.314 55.327 54.000 0.021 0.000 0.836 20 D CB -0.260 40.545 40.800 0.009 0.000 0.951 20 D HN 0.354 nan 8.370 nan 0.000 0.449 21 N N 0.525 119.242 118.700 0.028 0.000 2.188 21 N HA -0.072 4.664 4.740 -0.008 0.000 0.184 21 N C 1.732 177.288 175.510 0.076 0.000 1.018 21 N CA 1.168 54.235 53.050 0.028 0.000 0.858 21 N CB -0.352 38.137 38.487 0.003 0.000 0.989 21 N HN 0.133 nan 8.380 nan 0.000 0.426 22 A N 1.302 124.188 122.820 0.109 0.000 1.898 22 A HA -0.030 4.286 4.320 -0.008 0.000 0.216 22 A C 2.329 180.107 177.584 0.322 0.000 1.181 22 A CA 0.789 52.966 52.037 0.233 0.000 0.620 22 A CB -0.644 18.498 19.000 0.236 0.000 0.819 22 A HN 0.185 nan 8.150 nan 0.000 0.442 23 I N -0.530 120.157 120.570 0.196 0.000 2.163 23 I HA -0.263 3.903 4.170 -0.008 0.000 0.243 23 I C 2.875 179.066 176.117 0.124 0.000 1.085 23 I CA 1.659 63.055 61.300 0.159 0.000 1.347 23 I CB -0.357 37.688 38.000 0.075 0.000 1.044 23 I HN 0.444 nan 8.210 nan 0.000 0.408 24 S N 0.729 116.475 115.700 0.076 0.000 2.359 24 S HA -0.265 4.200 4.470 -0.008 0.000 0.224 24 S C 2.084 176.684 174.600 -0.000 0.000 1.035 24 S CA 1.617 59.826 58.200 0.015 0.000 1.018 24 S CB -0.506 62.684 63.200 -0.015 0.000 0.876 24 S HN 0.433 nan 8.310 nan 0.000 0.448 25 F N 1.161 121.039 119.950 -0.121 0.000 2.102 25 F HA 0.016 4.538 4.527 -0.007 0.000 0.298 25 F C 1.622 177.230 175.800 -0.319 0.000 1.105 25 F CA 1.534 59.385 58.000 -0.247 0.000 1.239 25 F CB -0.712 38.080 39.000 -0.346 0.000 0.991 25 F HN 0.273 nan 8.300 nan 0.000 0.474 26 F N 0.960 120.820 119.950 -0.150 0.000 2.365 26 F HA -0.074 4.448 4.527 -0.008 0.000 0.300 26 F C 2.309 177.937 175.800 -0.288 0.000 1.090 26 F CA 1.317 59.142 58.000 -0.291 0.000 1.408 26 F CB -0.761 38.193 39.000 -0.077 0.000 1.060 26 F HN 0.073 nan 8.300 nan 0.000 0.534 27 E N -0.054 120.106 120.200 -0.066 0.000 2.106 27 E HA -0.171 4.175 4.350 -0.008 0.000 0.192 27 E C 2.092 178.597 176.600 -0.159 0.000 0.984 27 E CA 1.021 57.370 56.400 -0.084 0.000 0.806 27 E CB -0.099 29.570 29.700 -0.051 0.000 0.750 27 E HN 0.338 nan 8.360 nan 0.000 0.458 28 E N 0.557 120.617 120.200 -0.234 0.000 2.150 28 E HA -0.154 4.192 4.350 -0.008 0.000 0.193 28 E C 2.067 178.484 176.600 -0.305 0.000 0.985 28 E CA 0.622 56.882 56.400 -0.234 0.000 0.814 28 E CB 0.009 29.569 29.700 -0.232 0.000 0.752 28 E HN 0.304 nan 8.360 nan 0.000 0.466 29 I N -0.365 119.915 120.570 -0.484 0.000 2.394 29 I HA -0.112 4.053 4.170 -0.008 0.000 0.251 29 I C 1.689 177.597 176.117 -0.349 0.000 1.136 29 I CA 1.521 62.514 61.300 -0.510 0.000 1.425 29 I CB -0.517 37.020 38.000 -0.772 0.000 1.079 29 I HN 0.245 nan 8.210 nan 0.000 0.425 30 G N 0.155 108.799 108.800 -0.260 0.000 2.273 30 G HA2 -0.138 3.818 3.960 -0.008 0.000 0.162 30 G HA3 -0.138 3.818 3.960 -0.008 0.000 0.162 30 G C 0.019 174.843 174.900 -0.126 0.000 1.006 30 G CA -0.526 44.473 45.100 -0.167 0.000 0.704 30 G HN 0.164 nan 8.290 nan 0.000 0.487 31 L N 1.501 122.650 121.223 -0.123 0.000 2.421 31 L HA 0.590 4.925 4.340 -0.008 0.000 0.263 31 L C 0.156 177.004 176.870 -0.036 0.000 1.122 31 L CA -0.725 54.080 54.840 -0.059 0.000 0.804 31 L CB 0.749 42.794 42.059 -0.024 0.000 1.150 31 L HN 0.082 nan 8.230 nan 0.000 0.457 32 N N 1.231 119.916 118.700 -0.026 0.000 2.370 32 N HA 0.414 5.150 4.740 -0.008 0.000 0.303 32 N C -1.076 174.426 175.510 -0.013 0.000 1.103 32 N CA -0.653 52.384 53.050 -0.021 0.000 0.848 32 N CB 1.961 40.434 38.487 -0.024 0.000 1.235 32 N HN 0.292 nan 8.380 nan 0.000 0.496 33 L N 1.486 122.704 121.223 -0.009 0.000 2.278 33 L HA 0.212 4.548 4.340 -0.008 0.000 0.287 33 L C 1.130 177.994 176.870 -0.010 0.000 1.072 33 L CA 0.517 55.353 54.840 -0.006 0.000 0.819 33 L CB 0.191 42.250 42.059 -0.000 0.000 1.176 33 L HN 0.557 nan 8.230 nan 0.000 0.435 34 E N 3.402 123.595 120.200 -0.012 0.000 2.086 34 E HA 0.236 4.581 4.350 -0.008 0.000 0.190 34 E C 0.471 177.066 176.600 -0.009 0.000 0.975 34 E CA 0.616 57.009 56.400 -0.011 0.000 0.813 34 E CB 0.299 29.992 29.700 -0.012 0.000 0.768 34 E HN 0.843 nan 8.360 nan 0.000 0.457 35 G N 0.032 108.828 108.800 -0.008 0.000 2.576 35 G HA2 0.538 4.494 3.960 -0.008 0.000 0.290 35 G HA3 0.538 4.494 3.960 -0.008 0.000 0.290 35 G C -1.654 173.243 174.900 -0.004 0.000 1.442 35 G CA -0.799 44.298 45.100 -0.005 0.000 0.792 35 G HN -0.006 nan 8.290 nan 0.000 0.491 36 R N -0.446 120.053 120.500 -0.002 0.000 2.535 36 R HA 0.715 5.051 4.340 -0.008 0.000 0.274 36 R C -1.292 175.007 176.300 -0.001 0.000 1.090 36 R CA -0.200 55.898 56.100 -0.004 0.000 0.930 36 R CB 1.762 32.060 30.300 -0.004 0.000 1.223 36 R HN 1.564 nan 8.270 nan 0.000 0.441 37 A N 3.128 125.945 122.820 -0.004 0.000 2.608 37 A HA 0.441 4.756 4.320 -0.008 0.000 0.292 37 A C -1.741 175.837 177.584 -0.009 0.000 1.066 37 A CA -0.987 51.051 52.037 0.002 0.000 0.676 37 A CB 1.742 20.754 19.000 0.019 0.000 1.277 37 A HN 0.715 nan 8.150 nan 0.000 0.413 38 N N 0.277 118.973 118.700 -0.007 0.000 2.479 38 N HA 0.479 5.215 4.740 -0.008 0.000 0.285 38 N C -1.138 174.365 175.510 -0.012 0.000 1.075 38 N CA -0.046 52.990 53.050 -0.023 0.000 0.967 38 N CB 1.904 40.381 38.487 -0.017 0.000 1.137 38 N HN 0.359 nan 8.380 nan 0.000 0.472 39 V N 2.418 122.302 119.914 -0.050 0.000 2.376 39 V HA 0.210 4.326 4.120 -0.008 0.000 0.287 39 V C 0.680 176.703 176.094 -0.117 0.000 1.015 39 V CA -0.464 61.806 62.300 -0.050 0.000 0.834 39 V CB 1.256 33.022 31.823 -0.096 0.000 1.001 39 V HN 0.770 nan 8.190 nan 0.000 0.428 40 E N 2.980 123.139 120.200 -0.068 0.000 2.641 40 E HA 0.257 4.603 4.350 -0.008 0.000 0.224 40 E C 0.902 177.454 176.600 -0.079 0.000 0.951 40 E CA -0.216 56.133 56.400 -0.085 0.000 1.102 40 E CB 0.949 30.626 29.700 -0.037 0.000 1.091 40 E HN 0.652 nan 8.360 nan 0.000 0.507 41 G N 2.507 111.283 108.800 -0.039 0.000 2.414 41 G HA2 -0.007 3.948 3.960 -0.008 0.000 0.236 41 G HA3 -0.007 3.948 3.960 -0.008 0.000 0.236 41 G C 0.684 175.513 174.900 -0.118 0.000 1.293 41 G CA 0.020 45.159 45.100 0.065 0.000 0.869 41 G HN 0.270 nan 8.290 nan 0.000 0.556 42 E N 1.060 121.268 120.200 0.013 0.000 2.265 42 E HA -0.199 4.147 4.350 -0.008 0.000 0.196 42 E C 1.945 178.530 176.600 -0.025 0.000 0.996 42 E CA 1.547 57.932 56.400 -0.024 0.000 0.832 42 E CB -0.353 29.367 29.700 0.033 0.000 0.756 42 E HN 0.824 nan 8.360 nan 0.000 0.491 43 W N 1.382 122.685 121.300 0.005 0.000 2.338 43 W HA -0.088 4.568 4.660 -0.006 0.000 0.304 43 W C 1.964 178.487 176.519 0.007 0.000 1.212 43 W CA 1.166 58.514 57.345 0.005 0.000 1.264 43 W CB -1.188 28.272 29.460 0.000 0.000 1.142 43 W HN 0.193 nan 8.180 nan 0.000 0.512 44 A N 2.176 124.316 122.820 -1.133 0.000 1.908 44 A HA -0.054 4.261 4.320 -0.008 0.000 0.218 44 A C 2.457 179.807 177.584 -0.389 0.000 1.181 44 A CA 2.789 54.190 52.037 -1.059 0.000 0.627 44 A CB -1.632 16.598 19.000 -1.282 0.000 0.818 44 A HN 0.424 nan 8.150 nan 0.000 0.445 45 G N -0.846 107.788 108.800 -0.277 0.000 2.448 45 G HA2 -0.195 3.760 3.960 -0.008 0.000 0.219 45 G HA3 -0.195 3.760 3.960 -0.008 0.000 0.219 45 G C 1.706 176.578 174.900 -0.047 0.000 1.127 45 G CA 0.755 45.787 45.100 -0.113 0.000 0.766 45 G HN 0.574 nan 8.290 nan 0.000 0.552 46 R N -0.211 120.275 120.500 -0.024 0.000 2.115 46 R HA 0.039 4.375 4.340 -0.008 0.000 0.226 46 R C 2.532 178.856 176.300 0.040 0.000 1.100 46 R CA 0.786 56.903 56.100 0.029 0.000 0.980 46 R CB -0.324 30.019 30.300 0.071 0.000 0.875 46 R HN 0.329 nan 8.270 nan 0.000 0.445 47 V N 0.877 120.815 119.914 0.040 0.000 2.283 47 V HA -0.208 3.908 4.120 -0.008 0.000 0.243 47 V C 2.576 178.692 176.094 0.037 0.000 1.039 47 V CA 2.358 64.694 62.300 0.060 0.000 1.016 47 V CB -0.674 31.198 31.823 0.082 0.000 0.650 47 V HN 0.494 nan 8.190 nan 0.000 0.449 48 T N -2.251 112.312 114.554 0.016 0.000 2.995 48 T HA 0.147 4.492 4.350 -0.008 0.000 0.269 48 T C 1.653 176.373 174.700 0.032 0.000 1.091 48 T CA 1.174 63.297 62.100 0.038 0.000 1.128 48 T CB 0.156 69.064 68.868 0.066 0.000 0.891 48 T HN 1.058 nan 8.240 nan 0.000 0.492 49 G N 1.092 109.904 108.800 0.020 0.000 2.179 49 G HA2 -0.250 3.705 3.960 -0.008 0.000 0.260 49 G HA3 -0.250 3.705 3.960 -0.008 0.000 0.260 49 G C 0.696 175.600 174.900 0.007 0.000 0.977 49 G CA 0.414 45.522 45.100 0.014 0.000 0.641 49 G HN 0.562 nan 8.290 nan 0.000 0.533 50 L N -0.060 121.170 121.223 0.012 0.000 2.341 50 L HA 0.355 4.690 4.340 -0.008 0.000 0.214 50 L C 2.472 179.343 176.870 0.001 0.000 1.115 50 L CA 1.140 55.983 54.840 0.005 0.000 0.820 50 L CB -0.486 41.591 42.059 0.030 0.000 0.944 50 L HN 1.010 nan 8.230 nan 0.000 0.452 51 G N -0.191 108.607 108.800 -0.003 0.000 3.031 51 G HA2 -0.359 3.597 3.960 -0.008 0.000 0.289 51 G HA3 -0.359 3.597 3.960 -0.008 0.000 0.289 51 G C 0.407 175.298 174.900 -0.015 0.000 1.393 51 G CA 0.171 45.266 45.100 -0.008 0.000 1.010 51 G HN 0.228 nan 8.290 nan 0.000 0.579 52 S N 2.467 118.163 115.700 -0.007 0.000 2.494 52 S HA 0.528 4.994 4.470 -0.008 0.000 0.312 52 S C 0.208 174.809 174.600 0.001 0.000 1.121 52 S CA 0.858 59.053 58.200 -0.008 0.000 1.068 52 S CB -0.423 62.775 63.200 -0.003 0.000 1.141 52 S HN 0.822 nan 8.310 nan 0.000 0.527 53 Q N 2.301 122.093 119.800 -0.013 0.000 2.451 53 Q HA 0.728 5.063 4.340 -0.008 0.000 0.281 53 Q C -1.333 174.644 176.000 -0.038 0.000 1.099 53 Q CA -1.082 54.730 55.803 0.015 0.000 0.806 53 Q CB 1.536 30.316 28.738 0.069 0.000 1.419 53 Q HN 0.430 nan 8.270 nan 0.000 0.427 54 C N 2.209 121.498 119.300 -0.017 0.000 2.505 54 C HA 0.793 5.249 4.460 -0.008 0.000 0.342 54 C C -1.257 173.672 174.990 -0.101 0.000 1.121 54 C CA -0.057 58.924 59.018 -0.061 0.000 1.306 54 C CB 0.574 28.299 27.740 -0.025 0.000 1.897 54 C HN 0.712 nan 8.230 nan 0.000 0.446 55 V N 5.089 124.884 119.914 -0.198 0.000 2.876 55 V HA 0.562 4.677 4.120 -0.008 0.000 0.312 55 V C -0.377 175.593 176.094 -0.206 0.000 1.085 55 V CA -0.547 61.570 62.300 -0.306 0.000 0.945 55 V CB 1.994 33.469 31.823 -0.580 0.000 1.017 55 V HN 0.839 nan 8.190 nan 0.000 0.428 56 E N 2.973 123.069 120.200 -0.173 0.000 2.175 56 E HA 0.657 5.003 4.350 -0.008 0.000 0.278 56 E C -1.476 175.053 176.600 -0.118 0.000 0.969 56 E CA -0.473 55.863 56.400 -0.108 0.000 0.796 56 E CB 1.440 31.100 29.700 -0.066 0.000 1.104 56 E HN 0.584 nan 8.360 nan 0.000 0.395 57 I N 2.822 123.341 120.570 -0.084 0.000 2.646 57 I HA 0.630 4.796 4.170 -0.008 0.000 0.299 57 I C -0.218 175.875 176.117 -0.039 0.000 1.036 57 I CA -0.602 60.654 61.300 -0.072 0.000 1.074 57 I CB 1.957 39.920 38.000 -0.061 0.000 1.258 57 I HN 0.607 nan 8.210 nan 0.000 0.430 62 T N 3.554 118.116 114.554 0.013 0.000 2.868 62 T HA 0.474 4.819 4.350 -0.008 0.000 0.292 62 T C -1.981 172.706 174.700 -0.023 0.000 1.028 62 T CA -0.954 61.155 62.100 0.014 0.000 1.059 62 T CB 1.245 70.151 68.868 0.063 0.000 0.991 62 T HN 0.549 nan 8.240 nan 0.000 0.531 63 P HA -0.108 nan 4.420 nan 0.000 0.216 63 P C 1.063 178.316 177.300 -0.077 0.000 1.150 63 P CA 1.247 64.321 63.100 -0.044 0.000 0.837 63 P CB -0.148 31.533 31.700 -0.031 0.000 0.786 64 D N -1.728 118.617 120.400 -0.091 0.000 2.378 64 D HA -0.005 4.630 4.640 -0.008 0.000 0.222 64 D C 1.461 177.508 176.300 -0.423 0.000 0.980 64 D CA 1.023 54.897 54.000 -0.211 0.000 0.907 64 D CB -1.249 39.470 40.800 -0.134 0.000 0.899 64 D HN 0.221 nan 8.370 nan 0.000 0.527 65 G N 0.028 108.688 108.800 -0.233 0.000 2.168 65 G HA2 -0.361 3.595 3.960 -0.008 0.000 0.263 65 G HA3 -0.361 3.595 3.960 -0.008 0.000 0.263 65 G C 0.901 175.720 174.900 -0.134 0.000 0.977 65 G CA 0.652 45.639 45.100 -0.188 0.000 0.659 65 G HN 0.511 nan 8.290 nan 0.000 0.533 66 H N -0.054 119.028 119.070 0.021 0.000 2.547 66 H HA 0.299 4.850 4.556 -0.008 0.000 0.272 66 H C 1.112 176.452 175.328 0.019 0.000 0.971 66 H CA 1.139 57.199 56.048 0.019 0.000 1.245 66 H CB 0.561 30.337 29.762 0.023 0.000 1.440 66 H HN 0.419 nan 8.280 nan 0.000 0.540 67 S N 0.517 116.299 115.700 0.138 0.000 2.542 67 S HA 0.704 5.169 4.470 -0.008 0.000 0.293 67 S C -0.050 174.584 174.600 0.057 0.000 1.089 67 S CA -0.846 57.410 58.200 0.093 0.000 0.961 67 S CB 2.784 66.051 63.200 0.111 0.000 1.062 67 S HN 0.169 nan 8.310 nan 0.000 0.483 68 R N 0.707 121.224 120.500 0.028 0.000 2.725 68 R HA 0.618 4.953 4.340 -0.008 0.000 0.277 68 R C -1.448 174.827 176.300 -0.042 0.000 0.987 68 R CA -0.600 55.498 56.100 -0.004 0.000 0.901 68 R CB 1.778 32.072 30.300 -0.011 0.000 1.207 68 R HN 0.527 nan 8.270 nan 0.000 0.463 69 I N 1.202 121.717 120.570 -0.092 0.000 2.418 69 I HA 0.235 4.401 4.170 -0.008 0.000 0.287 69 I C -0.399 175.616 176.117 -0.171 0.000 1.008 69 I CA -0.436 60.754 61.300 -0.183 0.000 1.104 69 I CB 2.018 39.790 38.000 -0.379 0.000 1.264 69 I HN 0.504 nan 8.210 nan 0.000 0.438 70 E N 7.417 127.535 120.200 -0.138 0.000 2.174 70 E HA 0.501 4.846 4.350 -0.008 0.000 0.282 70 E C -1.413 175.119 176.600 -0.113 0.000 0.992 70 E CA -0.593 55.745 56.400 -0.103 0.000 0.803 70 E CB 1.097 30.755 29.700 -0.071 0.000 1.090 70 E HN 0.512 nan 8.360 nan 0.000 0.396 71 L N 3.236 124.403 121.223 -0.093 0.000 2.307 71 L HA 0.431 4.767 4.340 -0.008 0.000 0.284 71 L C -0.317 176.512 176.870 -0.068 0.000 1.023 71 L CA -0.609 54.192 54.840 -0.066 0.000 0.810 71 L CB 1.872 43.916 42.059 -0.025 0.000 1.231 71 L HN 0.443 nan 8.230 nan 0.000 0.423 72 S N 2.574 118.228 115.700 -0.076 0.000 2.526 72 S HA 0.617 5.082 4.470 -0.008 0.000 0.293 72 S C -0.808 173.721 174.600 -0.117 0.000 1.092 72 S CA -0.716 57.399 58.200 -0.142 0.000 0.980 72 S CB 2.329 65.398 63.200 -0.218 0.000 1.048 72 S HN 0.542 nan 8.310 nan 0.000 0.483 73 R N 2.027 122.429 120.500 -0.164 0.000 2.502 73 R HA 0.443 4.778 4.340 -0.008 0.000 0.300 73 R C -1.760 174.452 176.300 -0.148 0.000 0.984 73 R CA -0.501 55.552 56.100 -0.077 0.000 0.882 73 R CB 0.598 30.877 30.300 -0.034 0.000 1.180 73 R HN 0.515 nan 8.270 nan 0.000 0.444 74 F N 4.744 124.675 119.950 -0.031 0.000 2.438 74 F HA 0.152 4.678 4.527 -0.001 0.000 0.356 74 F C 0.902 176.684 175.800 -0.030 0.000 1.099 74 F CA -0.285 57.694 58.000 -0.035 0.000 1.185 74 F CB 1.141 40.120 39.000 -0.034 0.000 1.115 74 F HN 0.528 nan 8.300 nan 0.000 0.526 75 L N 1.400 122.692 121.223 0.114 0.000 2.269 75 L HA 0.161 4.496 4.340 -0.008 0.000 0.200 75 L C 0.866 177.792 176.870 0.093 0.000 1.069 75 L CA 0.808 55.689 54.840 0.069 0.000 0.804 75 L CB -0.310 41.761 42.059 0.021 0.000 0.987 75 L HN 0.673 nan 8.230 nan 0.000 0.468 76 T N -3.078 111.549 114.554 0.121 0.000 2.956 76 T HA 0.539 4.884 4.350 -0.008 0.000 0.312 76 T C -2.976 171.829 174.700 0.174 0.000 1.151 76 T CA -1.746 60.416 62.100 0.102 0.000 1.024 76 T CB 2.479 71.375 68.868 0.047 0.000 1.140 76 T HN -0.238 nan 8.240 nan 0.000 0.473 77 P HA 0.389 nan 4.420 nan 0.000 0.276 77 P C -2.531 174.753 177.300 -0.027 0.000 1.261 77 P CA -1.520 61.581 63.100 0.001 0.000 0.800 77 P CB -0.178 31.488 31.700 -0.057 0.000 1.066 78 P HA 0.045 nan 4.420 nan 0.000 0.272 78 P C 0.002 177.216 177.300 -0.143 0.000 1.240 78 P CA 0.169 63.242 63.100 -0.044 0.000 0.791 78 P CB -0.047 31.637 31.700 -0.027 0.000 0.978 79 T N -1.672 112.807 114.554 -0.124 0.000 2.860 79 T HA 0.345 4.691 4.350 -0.008 0.000 0.299 79 T C 1.160 175.788 174.700 -0.119 0.000 1.045 79 T CA -0.414 61.575 62.100 -0.185 0.000 1.071 79 T CB 0.014 68.822 68.868 -0.100 0.000 0.985 79 T HN 0.540 nan 8.240 nan 0.000 0.537 80 I N -2.591 117.908 120.570 -0.117 0.000 4.310 80 I HA 0.702 4.867 4.170 -0.008 0.000 0.328 80 I C 0.132 176.223 176.117 -0.044 0.000 1.406 80 I CA -0.929 60.327 61.300 -0.073 0.000 1.174 80 I CB 0.043 37.995 38.000 -0.079 0.000 1.279 80 I HN 0.782 nan 8.210 nan 0.000 0.471 81 A N 0.761 123.560 122.820 -0.035 0.000 2.609 81 A HA 0.779 5.095 4.320 -0.008 0.000 0.291 81 A C -2.079 175.508 177.584 0.005 0.000 1.096 81 A CA -0.354 51.687 52.037 0.006 0.000 0.684 81 A CB 1.903 20.928 19.000 0.041 0.000 1.282 81 A HN 0.208 nan 8.150 nan 0.000 0.412 82 D N -0.455 119.963 120.400 0.030 0.000 2.890 82 D HA 0.381 5.016 4.640 -0.008 0.000 0.233 82 D C -0.518 175.799 176.300 0.027 0.000 1.306 82 D CA -0.253 53.728 54.000 -0.031 0.000 0.929 82 D CB 0.808 41.589 40.800 -0.033 0.000 1.512 82 D HN 0.603 nan 8.370 nan 0.000 0.568 83 H N 2.587 121.665 119.070 0.014 0.000 2.567 83 H HA 0.360 4.912 4.556 -0.007 0.000 0.267 83 H C 0.861 176.201 175.328 0.021 0.000 1.148 83 H CA -0.359 55.700 56.048 0.020 0.000 1.031 83 H CB 0.213 29.994 29.762 0.030 0.000 1.691 83 H HN 0.227 nan 8.280 nan 0.000 0.588 84 R N 1.248 121.670 120.500 -0.130 0.000 2.105 84 R HA -0.071 4.264 4.340 -0.008 0.000 0.239 84 R C 0.964 177.256 176.300 -0.013 0.000 1.135 84 R CA 2.022 58.072 56.100 -0.083 0.000 0.967 84 R CB 0.013 30.259 30.300 -0.090 0.000 0.861 84 R HN 0.349 nan 8.270 nan 0.000 0.442 85 T N -2.135 112.421 114.554 0.003 0.000 3.258 85 T HA 0.508 4.853 4.350 -0.008 0.000 0.263 85 T C 0.253 174.976 174.700 0.038 0.000 0.983 85 T CA -0.388 61.720 62.100 0.014 0.000 0.907 85 T CB 0.612 69.480 68.868 0.001 0.000 1.096 85 T HN 0.164 nan 8.240 nan 0.000 0.556 86 A N 3.243 126.103 122.820 0.066 0.000 2.466 86 A HA 0.524 4.839 4.320 -0.008 0.000 0.238 86 A C -1.620 175.998 177.584 0.057 0.000 1.074 86 A CA -1.112 50.970 52.037 0.074 0.000 0.774 86 A CB -0.213 18.852 19.000 0.108 0.000 1.015 86 A HN 0.412 nan 8.150 nan 0.000 0.498 87 P HA 0.134 nan 4.420 nan 0.000 0.272 87 P C 1.006 178.341 177.300 0.058 0.000 1.230 87 P CA -0.432 62.697 63.100 0.049 0.000 0.788 87 P CB 0.520 32.243 31.700 0.038 0.000 0.949 88 V N 0.496 120.455 119.914 0.075 0.000 2.343 88 V HA -0.190 3.925 4.120 -0.008 0.000 0.247 88 V C 1.437 177.575 176.094 0.074 0.000 1.051 88 V CA 2.064 64.425 62.300 0.101 0.000 1.036 88 V CB -1.322 30.596 31.823 0.159 0.000 0.654 88 V HN 0.697 nan 8.190 nan 0.000 0.451 89 N N 1.264 119.996 118.700 0.054 0.000 3.245 89 N HA 0.400 5.135 4.740 -0.008 0.000 0.296 89 N C -0.501 175.022 175.510 0.023 0.000 1.254 89 N CA 0.511 53.582 53.050 0.035 0.000 1.190 89 N CB 0.635 39.139 38.487 0.027 0.000 1.460 89 N HN 0.393 nan 8.380 nan 0.000 0.538 90 A N 1.253 124.086 122.820 0.021 0.000 2.498 90 A HA 0.623 4.939 4.320 -0.008 0.000 0.298 90 A C -0.422 177.156 177.584 -0.009 0.000 1.075 90 A CA -0.833 51.209 52.037 0.008 0.000 0.714 90 A CB 1.184 20.194 19.000 0.017 0.000 1.299 90 A HN 0.392 nan 8.150 nan 0.000 0.407 91 L N 1.662 122.869 121.223 -0.027 0.000 2.397 91 L HA 0.601 4.936 4.340 -0.008 0.000 0.271 91 L C 1.043 177.866 176.870 -0.078 0.000 1.148 91 L CA 1.201 56.010 54.840 -0.052 0.000 0.825 91 L CB 0.797 42.824 42.059 -0.054 0.000 1.117 91 L HN 1.395 nan 8.230 nan 0.000 0.456 92 G N 1.385 110.116 108.800 -0.115 0.000 2.384 92 G HA2 -0.151 3.805 3.960 -0.008 0.000 0.668 92 G HA3 -0.151 3.805 3.960 -0.008 0.000 0.668 92 G C -1.167 173.648 174.900 -0.142 0.000 1.280 92 G CA -1.063 43.934 45.100 -0.171 0.000 0.992 92 G HN 0.287 nan 8.290 nan 0.000 0.512 93 Y N -0.276 119.999 120.300 -0.041 0.000 2.810 93 Y HA 0.281 4.825 4.550 -0.010 0.000 0.332 93 Y C 1.585 177.484 175.900 -0.001 0.000 1.243 93 Y CA 1.138 59.231 58.100 -0.012 0.000 1.537 93 Y CB 0.815 39.284 38.460 0.015 0.000 1.265 93 Y HN 0.697 nan 8.280 nan 0.000 0.572 94 L N 3.060 124.364 121.223 0.135 0.000 2.488 94 L HA 0.369 4.704 4.340 -0.008 0.000 0.186 94 L C -0.126 176.745 176.870 0.001 0.000 1.124 94 L CA 0.818 55.690 54.840 0.053 0.000 0.838 94 L CB 0.203 42.270 42.059 0.014 0.000 1.107 94 L HN 0.784 nan 8.230 nan 0.000 0.494 95 R N -1.191 119.288 120.500 -0.036 0.000 2.690 95 R HA 0.589 4.925 4.340 -0.008 0.000 0.269 95 R C -1.082 175.148 176.300 -0.117 0.000 1.037 95 R CA -0.267 55.770 56.100 -0.106 0.000 0.877 95 R CB 0.633 30.757 30.300 -0.294 0.000 1.255 95 R HN -0.003 nan 8.270 nan 0.000 0.467 99 T N 3.382 118.081 114.554 0.243 0.000 2.767 99 T HA 0.694 5.039 4.350 -0.008 0.000 0.284 99 T C -0.420 174.375 174.700 0.158 0.000 0.973 99 T CA -0.605 61.602 62.100 0.177 0.000 0.996 99 T CB 1.092 70.062 68.868 0.171 0.000 0.927 99 T HN 0.571 nan 8.240 nan 0.000 0.456 100 V N 1.258 121.249 119.914 0.128 0.000 3.113 100 V HA 0.587 4.702 4.120 -0.008 0.000 0.316 100 V C 1.275 177.413 176.094 0.073 0.000 1.125 100 V CA -0.909 61.440 62.300 0.080 0.000 1.026 100 V CB 1.924 33.777 31.823 0.051 0.000 1.080 100 V HN 0.813 nan 8.190 nan 0.000 0.444 101 E N 0.625 120.853 120.200 0.047 0.000 2.028 101 E HA -0.135 4.210 4.350 -0.008 0.000 0.191 101 E C 0.125 176.751 176.600 0.043 0.000 0.988 101 E CA 1.784 58.209 56.400 0.042 0.000 0.799 101 E CB 0.203 29.919 29.700 0.025 0.000 0.755 101 E HN 0.948 nan 8.360 nan 0.000 0.447 102 D N -0.595 119.826 120.400 0.035 0.000 2.473 102 D HA 0.109 4.744 4.640 -0.008 0.000 0.253 102 D C 0.334 176.656 176.300 0.037 0.000 1.233 102 D CA -0.233 53.788 54.000 0.035 0.000 0.908 102 D CB 0.882 41.695 40.800 0.022 0.000 1.170 102 D HN 0.139 nan 8.370 nan 0.000 0.558 103 I N 2.893 123.494 120.570 0.053 0.000 2.394 103 I HA -0.164 4.002 4.170 -0.008 0.000 0.251 103 I C 0.864 177.007 176.117 0.044 0.000 1.136 103 I CA 1.125 62.460 61.300 0.057 0.000 1.425 103 I CB 0.299 38.346 38.000 0.078 0.000 1.079 103 I HN 0.446 nan 8.210 nan 0.000 0.425 104 D N 0.808 121.230 120.400 0.037 0.000 2.097 104 D HA -0.160 4.476 4.640 -0.008 0.000 0.195 104 D C 1.333 177.643 176.300 0.017 0.000 0.989 104 D CA 0.778 54.794 54.000 0.028 0.000 0.827 104 D CB -0.304 40.511 40.800 0.024 0.000 0.966 104 D HN 0.399 nan 8.370 nan 0.000 0.456 108 S N 0.706 116.408 115.700 0.004 0.000 2.353 108 S HA -0.253 4.213 4.470 -0.008 0.000 0.222 108 S C 2.001 176.575 174.600 -0.043 0.000 1.035 108 S CA 2.526 60.717 58.200 -0.015 0.000 1.025 108 S CB -0.252 62.938 63.200 -0.018 0.000 0.902 108 S HN 0.485 nan 8.310 nan 0.000 0.440 109 R N 0.322 120.794 120.500 -0.047 0.000 2.080 109 R HA -0.047 4.288 4.340 -0.008 0.000 0.236 109 R C 2.443 178.697 176.300 -0.077 0.000 1.137 109 R CA 1.790 57.836 56.100 -0.090 0.000 0.943 109 R CB -0.589 29.688 30.300 -0.038 0.000 0.846 109 R HN 0.473 nan 8.270 nan 0.000 0.431 110 L N 0.357 121.597 121.223 0.027 0.000 2.046 110 L HA -0.171 4.165 4.340 -0.008 0.000 0.208 110 L C 2.670 179.603 176.870 0.106 0.000 1.077 110 L CA 2.029 56.946 54.840 0.127 0.000 0.747 110 L CB -0.839 41.309 42.059 0.148 0.000 0.896 110 L HN 0.458 nan 8.230 nan 0.000 0.432 111 T N -3.272 111.309 114.554 0.044 0.000 2.915 111 T HA -0.184 4.161 4.350 -0.008 0.000 0.269 111 T C 1.835 176.529 174.700 -0.010 0.000 1.071 111 T CA 0.883 63.000 62.100 0.028 0.000 1.132 111 T CB -0.141 68.738 68.868 0.018 0.000 0.878 111 T HN 0.043 nan 8.240 nan 0.000 0.479 112 K N 0.496 120.846 120.400 -0.084 0.000 2.147 112 K HA -0.048 4.268 4.320 -0.008 0.000 0.205 112 K C 1.760 178.271 176.600 -0.148 0.000 1.049 112 K CA 0.945 57.134 56.287 -0.163 0.000 0.936 112 K CB -0.208 32.111 32.500 -0.303 0.000 0.722 112 K HN 0.503 nan 8.250 nan 0.000 0.446 113 H N -1.524 117.562 119.070 0.027 0.000 2.524 113 H HA 0.242 4.793 4.556 -0.008 0.000 0.280 113 H C 0.925 176.266 175.328 0.022 0.000 1.018 113 H CA 0.734 56.800 56.048 0.030 0.000 1.165 113 H CB 0.605 30.397 29.762 0.050 0.000 1.411 113 H HN 0.385 nan 8.280 nan 0.000 0.569 114 G N 0.055 108.915 108.800 0.101 0.000 2.179 114 G HA2 -0.202 3.754 3.960 -0.008 0.000 0.220 114 G HA3 -0.202 3.754 3.960 -0.008 0.000 0.220 114 G C 0.555 175.467 174.900 0.021 0.000 0.990 114 G CA 0.041 45.170 45.100 0.048 0.000 0.646 114 G HN 0.672 nan 8.290 nan 0.000 0.517 115 A N 0.175 123.024 122.820 0.048 0.000 2.304 115 A HA 0.723 5.038 4.320 -0.008 0.000 0.271 115 A C 0.371 177.971 177.584 0.028 0.000 1.091 115 A CA 0.582 52.634 52.037 0.025 0.000 0.812 115 A CB 0.420 19.488 19.000 0.112 0.000 1.056 115 A HN 1.317 nan 8.150 nan 0.000 0.489 116 E N 1.049 121.261 120.200 0.020 0.000 2.224 116 E HA 0.502 4.848 4.350 -0.008 0.000 0.265 116 E C -1.224 175.406 176.600 0.049 0.000 0.878 116 E CA -0.885 55.532 56.400 0.029 0.000 0.759 116 E CB 1.338 31.047 29.700 0.016 0.000 1.164 116 E HN 0.441 nan 8.360 nan 0.000 0.414 117 L N 4.742 125.997 121.223 0.053 0.000 2.462 117 L HA 0.038 4.373 4.340 -0.008 0.000 0.272 117 L C 0.459 177.370 176.870 0.069 0.000 1.166 117 L CA 0.377 55.258 54.840 0.068 0.000 0.880 117 L CB 1.274 43.367 42.059 0.055 0.000 1.142 117 L HN 0.783 nan 8.230 nan 0.000 0.473 118 V N 5.138 125.111 119.914 0.099 0.000 2.379 118 V HA 0.108 4.223 4.120 -0.008 0.000 0.245 118 V C 1.347 177.478 176.094 0.061 0.000 1.044 118 V CA 1.716 64.074 62.300 0.097 0.000 1.036 118 V CB -0.932 30.994 31.823 0.172 0.000 0.664 118 V HN 0.984 nan 8.190 nan 0.000 0.453 119 G N -1.019 107.809 108.800 0.047 0.000 3.359 119 G HA2 0.464 4.419 3.960 -0.008 0.000 0.187 119 G HA3 0.464 4.419 3.960 -0.008 0.000 0.187 119 G C -0.781 174.129 174.900 0.016 0.000 1.294 119 G CA -0.319 44.789 45.100 0.013 0.000 0.769 119 G HN 0.389 nan 8.290 nan 0.000 0.733 120 E N -0.920 119.283 120.200 0.004 0.000 2.281 120 E HA 0.534 4.880 4.350 -0.008 0.000 0.262 120 E C -1.164 175.448 176.600 0.020 0.000 0.933 120 E CA -0.838 55.571 56.400 0.014 0.000 0.809 120 E CB 2.935 32.641 29.700 0.010 0.000 1.242 120 E HN 0.097 nan 8.360 nan 0.000 0.418 121 V N 2.531 122.464 119.914 0.032 0.000 2.387 121 V HA 0.105 4.221 4.120 -0.008 0.000 0.260 121 V C -0.203 175.916 176.094 0.042 0.000 1.054 121 V CA -0.265 62.061 62.300 0.044 0.000 0.967 121 V CB 0.351 32.203 31.823 0.049 0.000 1.036 121 V HN 0.348 nan 8.190 nan 0.000 0.481 122 V N 4.910 124.850 119.914 0.043 0.000 2.612 122 V HA 0.409 4.524 4.120 -0.008 0.000 0.301 122 V C 0.010 176.159 176.094 0.091 0.000 1.046 122 V CA -0.716 61.616 62.300 0.053 0.000 0.946 122 V CB 1.789 33.636 31.823 0.040 0.000 1.003 122 V HN 0.881 nan 8.190 nan 0.000 0.459 123 Q N 2.113 121.968 119.800 0.091 0.000 2.314 123 Q HA 0.342 4.677 4.340 -0.008 0.000 0.259 123 Q C -1.636 174.453 176.000 0.148 0.000 0.951 123 Q CA -0.628 55.246 55.803 0.117 0.000 0.909 123 Q CB 1.076 29.856 28.738 0.069 0.000 1.236 123 Q HN 0.763 nan 8.270 nan 0.000 0.444 124 Y N 5.877 126.229 120.300 0.086 0.000 2.518 124 Y HA 0.150 4.696 4.550 -0.007 0.000 0.344 124 Y C 0.042 175.987 175.900 0.075 0.000 0.982 124 Y CA 0.240 58.392 58.100 0.087 0.000 1.234 124 Y CB -0.035 38.506 38.460 0.136 0.000 1.114 124 Y HN 0.984 nan 8.280 nan 0.000 0.515 125 E N 2.200 122.206 120.200 -0.324 0.000 3.229 125 E HA -0.461 3.884 4.350 -0.008 0.000 0.354 125 E C -0.187 176.357 176.600 -0.092 0.000 1.487 125 E CA 1.688 57.929 56.400 -0.265 0.000 1.617 125 E CB -0.772 28.682 29.700 -0.410 0.000 1.768 125 E HN 0.841 nan 8.360 nan 0.000 0.497 126 N N -0.084 118.576 118.700 -0.067 0.000 2.282 126 N HA 0.149 4.884 4.740 -0.008 0.000 0.240 126 N C 0.417 175.906 175.510 -0.034 0.000 1.182 126 N CA 0.529 53.559 53.050 -0.034 0.000 0.874 126 N CB 0.517 38.981 38.487 -0.039 0.000 1.126 126 N HN 0.329 nan 8.380 nan 0.000 0.516 127 S N -0.969 114.724 115.700 -0.012 0.000 2.613 127 S HA 0.208 4.673 4.470 -0.008 0.000 0.235 127 S C -0.006 174.433 174.600 -0.268 0.000 1.073 127 S CA 0.002 58.114 58.200 -0.146 0.000 0.899 127 S CB 0.323 63.437 63.200 -0.143 0.000 0.818 127 S HN 0.065 nan 8.310 nan 0.000 0.484 128 Y N 0.761 121.158 120.300 0.161 0.000 2.609 128 Y HA 0.720 5.266 4.550 -0.007 0.000 0.342 128 Y C -0.120 175.855 175.900 0.124 0.000 1.058 128 Y CA -1.253 56.926 58.100 0.132 0.000 1.055 128 Y CB 1.572 40.107 38.460 0.125 0.000 1.292 128 Y HN -0.040 nan 8.280 nan 0.000 0.476 129 R N 2.298 122.987 120.500 0.315 0.000 2.574 129 R HA 0.809 5.145 4.340 -0.008 0.000 0.288 129 R C -1.724 174.673 176.300 0.161 0.000 1.004 129 R CA -0.816 55.397 56.100 0.189 0.000 0.895 129 R CB 2.320 32.700 30.300 0.134 0.000 1.191 129 R HN 0.726 nan 8.270 nan 0.000 0.444 130 L N -0.510 120.779 121.223 0.110 0.000 2.600 130 L HA 0.910 5.246 4.340 -0.008 0.000 0.257 130 L C -1.064 175.846 176.870 0.066 0.000 1.048 130 L CA -0.910 53.977 54.840 0.078 0.000 0.869 130 L CB 2.187 44.258 42.059 0.020 0.000 1.482 130 L HN 0.895 nan 8.230 nan 0.000 0.408 131 C N -2.127 117.236 119.300 0.104 0.000 3.320 131 C HA 0.624 5.079 4.460 -0.008 0.000 0.335 131 C C -1.276 173.896 174.990 0.304 0.000 1.430 131 C CA -0.844 58.245 59.018 0.118 0.000 1.271 131 C CB 1.150 28.954 27.740 0.106 0.000 1.609 131 C HN 0.922 nan 8.230 nan 0.000 0.457 132 Y N 0.872 121.198 120.300 0.043 0.000 2.393 132 Y HA 0.776 5.321 4.550 -0.007 0.000 0.341 132 Y C 0.127 176.063 175.900 0.059 0.000 0.988 132 Y CA -1.066 57.064 58.100 0.050 0.000 1.078 132 Y CB 1.672 40.154 38.460 0.036 0.000 1.203 132 Y HN 0.483 nan 8.280 nan 0.000 0.453 133 I N 3.880 124.568 120.570 0.197 0.000 2.647 133 I HA 0.343 4.508 4.170 -0.008 0.000 0.295 133 I C -0.517 175.649 176.117 0.081 0.000 1.078 133 I CA -1.133 60.249 61.300 0.138 0.000 1.048 133 I CB 2.066 40.161 38.000 0.159 0.000 1.239 133 I HN 0.570 nan 8.210 nan 0.000 0.421 134 R N 3.455 123.979 120.500 0.040 0.000 2.198 134 R HA 0.472 4.808 4.340 -0.008 0.000 0.339 134 R C 0.362 176.597 176.300 -0.108 0.000 1.020 134 R CA -0.200 55.884 56.100 -0.026 0.000 0.864 134 R CB 1.488 31.776 30.300 -0.019 0.000 1.105 134 R HN 0.899 nan 8.270 nan 0.000 0.463 135 G N 1.456 110.102 108.800 -0.256 0.000 3.022 135 G HA2 0.044 4.000 3.960 -0.008 0.000 0.157 135 G HA3 0.044 4.000 3.960 -0.008 0.000 0.157 135 G C -0.355 174.040 174.900 -0.841 0.000 1.468 135 G CA -0.416 44.239 45.100 -0.741 0.000 1.058 135 G HN 0.388 nan 8.290 nan 0.000 0.581 136 V N 1.029 120.077 119.914 -1.445 0.000 2.584 136 V HA 0.103 4.218 4.120 -0.008 0.000 0.303 136 V C 0.708 176.589 176.094 -0.356 0.000 1.035 136 V CA 1.455 63.333 62.300 -0.704 0.000 1.172 136 V CB -0.232 31.264 31.823 -0.544 0.000 0.896 136 V HN 0.889 nan 8.190 nan 0.000 0.486 137 E N 4.193 124.265 120.200 -0.213 0.000 2.539 137 E HA -0.271 4.074 4.350 -0.008 0.000 0.253 137 E C 1.075 177.604 176.600 -0.118 0.000 1.145 137 E CA 0.638 56.962 56.400 -0.127 0.000 0.738 137 E CB -1.603 28.045 29.700 -0.087 0.000 1.308 137 E HN 1.691 nan 8.360 nan 0.000 0.409 138 G N -0.277 108.437 108.800 -0.144 0.000 2.189 138 G HA2 -0.357 3.599 3.960 -0.008 0.000 0.267 138 G HA3 -0.357 3.599 3.960 -0.008 0.000 0.267 138 G C 0.413 175.259 174.900 -0.090 0.000 0.975 138 G CA 0.373 45.412 45.100 -0.102 0.000 0.644 138 G HN 0.450 nan 8.290 nan 0.000 0.537 139 I N 0.750 121.250 120.570 -0.117 0.000 2.668 139 I HA 0.132 4.297 4.170 -0.008 0.000 0.285 139 I C 1.015 177.113 176.117 -0.032 0.000 1.168 139 I CA -0.563 60.706 61.300 -0.052 0.000 1.424 139 I CB 0.624 38.619 38.000 -0.007 0.000 1.377 139 I HN 0.140 nan 8.210 nan 0.000 0.560 140 L N 8.937 130.156 121.223 -0.007 0.000 2.410 140 L HA 0.299 4.634 4.340 -0.008 0.000 0.273 140 L C -0.321 176.535 176.870 -0.025 0.000 1.144 140 L CA 0.686 55.503 54.840 -0.039 0.000 0.863 140 L CB -0.077 41.931 42.059 -0.084 0.000 1.140 140 L HN 0.319 nan 8.230 nan 0.000 0.463 141 I N 4.091 124.658 120.570 -0.005 0.000 2.828 141 I HA 0.544 4.710 4.170 -0.008 0.000 0.302 141 I C 0.422 176.524 176.117 -0.024 0.000 1.101 141 I CA -0.512 60.834 61.300 0.077 0.000 1.031 141 I CB 1.624 39.820 38.000 0.327 0.000 1.231 141 I HN 0.636 nan 8.210 nan 0.000 0.427 142 G N 4.776 113.560 108.800 -0.026 0.000 2.416 142 G HA2 0.761 4.716 3.960 -0.008 0.000 0.329 142 G HA3 0.761 4.716 3.960 -0.008 0.000 0.329 142 G C -1.215 173.785 174.900 0.166 0.000 1.173 142 G CA -0.447 44.682 45.100 0.048 0.000 0.929 142 G HN 0.414 nan 8.290 nan 0.000 0.475 143 L N 0.801 122.139 121.223 0.192 0.000 2.401 143 L HA 0.825 5.161 4.340 -0.008 0.000 0.266 143 L C 0.031 176.978 176.870 0.129 0.000 0.991 143 L CA -0.956 53.993 54.840 0.182 0.000 0.818 143 L CB 2.348 44.507 42.059 0.166 0.000 1.321 143 L HN 0.711 nan 8.230 nan 0.000 0.413 144 A N 2.099 124.989 122.820 0.117 0.000 2.572 144 A HA 0.720 5.036 4.320 -0.008 0.000 0.295 144 A C -1.490 176.191 177.584 0.163 0.000 1.072 144 A CA -0.502 51.596 52.037 0.101 0.000 0.691 144 A CB 2.281 21.262 19.000 -0.031 0.000 1.291 144 A HN 0.723 nan 8.150 nan 0.000 0.404 145 E N 1.274 121.602 120.200 0.213 0.000 2.234 145 E HA 0.443 4.788 4.350 -0.008 0.000 0.266 145 E C -1.011 175.742 176.600 0.254 0.000 0.877 145 E CA -0.346 56.172 56.400 0.195 0.000 0.758 145 E CB 1.461 31.238 29.700 0.128 0.000 1.170 145 E HN 0.626 nan 8.360 nan 0.000 0.415 146 E N 3.352 123.664 120.200 0.187 0.000 2.313 146 E HA 0.263 4.609 4.350 -0.008 0.000 0.276 146 E C -0.759 175.837 176.600 -0.006 0.000 1.031 146 E CA -0.222 56.200 56.400 0.038 0.000 0.857 146 E CB 0.864 30.572 29.700 0.013 0.000 1.040 146 E HN 0.400 nan 8.360 nan 0.000 0.408 147 L N 3.306 124.487 121.223 -0.070 0.000 2.317 147 L HA 0.663 4.998 4.340 -0.008 0.000 0.281 147 L C 0.638 177.478 176.870 -0.051 0.000 1.024 147 L CA -0.470 54.349 54.840 -0.036 0.000 0.810 147 L CB 1.351 43.397 42.059 -0.022 0.000 1.240 147 L HN 0.824 nan 8.230 nan 0.000 0.427 148 G N 0.000 108.784 108.800 -0.026 0.000 5.446 148 G HA2 0.000 3.955 3.960 -0.008 0.000 0.244 148 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 148 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 148 G HN 0.000 nan 8.290 nan 0.000 0.925