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 1pp8_1_M DATA FIRST_RESID 1 DATA SEQUENCE MDSNDLEASF TSRLPPEIVA ALKRKSSRDP NSRFPRKLHM LLTYLASNPQ DATA SEQUENCE LEEEIGLSWI SDTEFKMKKK NVALVMGIKL NTLNVNLRDL AFEQLQHDKG DATA SEQUENCE GWTQWKRSGF TRNSVFED 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 D N -1.435 118.973 120.400 0.014 0.000 2.529 2 D HA 0.405 5.045 4.640 -0.000 0.000 0.273 2 D C 0.850 177.174 176.300 0.040 0.000 1.197 2 D CA 0.305 54.320 54.000 0.026 0.000 1.070 2 D CB 0.703 41.514 40.800 0.019 0.000 1.134 2 D HN 0.164 nan 8.370 nan 0.000 0.590 3 S N -0.101 115.624 115.700 0.042 0.000 2.460 3 S HA -0.346 4.124 4.470 -0.000 0.000 0.241 3 S C 1.644 176.276 174.600 0.054 0.000 1.051 3 S CA 2.100 60.329 58.200 0.049 0.000 1.223 3 S CB -0.920 62.299 63.200 0.031 0.000 1.160 3 S HN 0.618 nan 8.310 nan 0.000 0.424 4 N N 0.801 119.522 118.700 0.035 0.000 2.242 4 N HA -0.194 4.546 4.740 -0.000 0.000 0.191 4 N C 1.195 176.728 175.510 0.037 0.000 1.005 4 N CA 1.970 55.039 53.050 0.031 0.000 0.877 4 N CB -0.511 37.988 38.487 0.019 0.000 0.983 4 N HN 0.551 nan 8.380 nan 0.000 0.439 5 D N -0.080 120.341 120.400 0.035 0.000 2.197 5 D HA 0.072 4.712 4.640 -0.000 0.000 0.212 5 D C 2.131 178.454 176.300 0.039 0.000 0.963 5 D CA 0.167 54.181 54.000 0.023 0.000 0.864 5 D CB -0.089 40.711 40.800 0.001 0.000 1.009 5 D HN 0.086 nan 8.370 nan 0.000 0.479 6 L N 0.915 122.181 121.223 0.071 0.000 1.997 6 L HA -0.340 4.000 4.340 -0.000 0.000 0.227 6 L C 2.295 179.359 176.870 0.322 0.000 1.087 6 L CA 1.819 56.743 54.840 0.140 0.000 0.797 6 L CB -0.580 41.718 42.059 0.397 0.000 0.902 6 L HN 0.116 nan 8.230 nan 0.000 0.441 7 E N 0.001 120.387 120.200 0.311 0.000 2.081 7 E HA -0.384 3.966 4.350 -0.000 0.000 0.235 7 E C 1.984 178.715 176.600 0.218 0.000 1.043 7 E CA 2.274 58.820 56.400 0.243 0.000 0.924 7 E CB -0.470 29.288 29.700 0.097 0.000 0.821 7 E HN 0.399 nan 8.360 nan 0.000 0.517 8 A N -0.086 122.794 122.820 0.101 0.000 2.009 8 A HA -0.300 4.020 4.320 -0.000 0.000 0.222 8 A C 2.447 180.055 177.584 0.039 0.000 1.175 8 A CA 2.681 54.751 52.037 0.056 0.000 0.651 8 A CB -1.265 17.749 19.000 0.024 0.000 0.815 8 A HN 0.415 nan 8.150 nan 0.000 0.459 9 S N -1.302 114.397 115.700 -0.000 0.000 2.355 9 S HA -0.111 4.359 4.470 -0.000 0.000 0.222 9 S C 1.719 176.259 174.600 -0.101 0.000 1.031 9 S CA 1.510 59.641 58.200 -0.116 0.000 0.993 9 S CB -0.556 62.473 63.200 -0.285 0.000 0.859 9 S HN 0.490 nan 8.310 nan 0.000 0.453 10 F N 1.856 121.793 119.950 -0.021 0.000 2.010 10 F HA -0.074 4.453 4.527 0.000 0.000 0.296 10 F C 2.953 178.729 175.800 -0.040 0.000 1.146 10 F CA 1.668 59.653 58.000 -0.025 0.000 1.181 10 F CB -1.538 37.441 39.000 -0.035 0.000 0.965 10 F HN 0.113 nan 8.300 nan 0.000 0.480 11 T N -0.572 114.098 114.554 0.194 0.000 2.684 11 T HA -0.280 4.070 4.350 -0.000 0.000 0.267 11 T C 2.063 176.777 174.700 0.023 0.000 1.032 11 T CA 2.019 64.156 62.100 0.062 0.000 1.155 11 T CB -0.644 68.249 68.868 0.042 0.000 0.857 11 T HN 0.188 nan 8.240 nan 0.000 0.457 12 S N 0.103 115.816 115.700 0.023 0.000 2.481 12 S HA 0.052 4.522 4.470 -0.000 0.000 0.231 12 S C 1.844 176.443 174.600 -0.001 0.000 0.996 12 S CA 0.605 58.806 58.200 0.001 0.000 0.942 12 S CB -0.032 63.164 63.200 -0.008 0.000 0.768 12 S HN 0.478 nan 8.310 nan 0.000 0.520 13 R N -0.299 120.207 120.500 0.010 0.000 2.365 13 R HA 0.258 4.598 4.340 -0.000 0.000 0.223 13 R C -0.579 175.733 176.300 0.019 0.000 0.899 13 R CA -0.229 55.883 56.100 0.020 0.000 1.059 13 R CB 0.190 30.507 30.300 0.028 0.000 1.086 13 R HN 0.167 nan 8.270 nan 0.000 0.522 14 L N 1.999 123.203 121.223 -0.032 0.000 2.395 14 L HA 0.307 4.647 4.340 -0.000 0.000 0.269 14 L C -2.084 174.690 176.870 -0.160 0.000 1.133 14 L CA -2.524 52.214 54.840 -0.170 0.000 0.812 14 L CB 0.520 42.463 42.059 -0.194 0.000 1.125 14 L HN -0.161 nan 8.230 nan 0.000 0.452 15 P HA 0.105 nan 4.420 nan 0.000 0.269 15 P C -1.929 175.307 177.300 -0.107 0.000 1.215 15 P CA -0.851 62.179 63.100 -0.116 0.000 0.780 15 P CB 0.015 31.655 31.700 -0.100 0.000 0.898 16 P HA -0.201 nan 4.420 nan 0.000 0.216 16 P C 1.029 178.294 177.300 -0.058 0.000 1.150 16 P CA 1.606 64.675 63.100 -0.052 0.000 0.837 16 P CB 0.256 31.937 31.700 -0.030 0.000 0.786 17 E N 0.313 120.482 120.200 -0.053 0.000 2.048 17 E HA -0.172 4.178 4.350 -0.000 0.000 0.202 17 E C 2.221 178.779 176.600 -0.069 0.000 1.021 17 E CA 1.400 57.772 56.400 -0.046 0.000 0.825 17 E CB -1.059 28.622 29.700 -0.031 0.000 0.756 17 E HN 0.305 nan 8.360 nan 0.000 0.454 18 I N -0.098 120.405 120.570 -0.112 0.000 2.179 18 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 18 I C 2.194 178.236 176.117 -0.125 0.000 1.088 18 I CA 0.722 61.937 61.300 -0.142 0.000 1.357 18 I CB -0.534 37.317 38.000 -0.249 0.000 1.051 18 I HN 0.007 nan 8.210 nan 0.000 0.409 19 V N 1.586 121.430 119.914 -0.118 0.000 2.231 19 V HA -0.380 3.740 4.120 -0.000 0.000 0.248 19 V C 2.891 178.941 176.094 -0.074 0.000 1.054 19 V CA 2.264 64.509 62.300 -0.092 0.000 1.015 19 V CB -1.269 30.512 31.823 -0.070 0.000 0.638 19 V HN 0.537 nan 8.190 nan 0.000 0.444 20 A N 0.083 122.867 122.820 -0.061 0.000 1.896 20 A HA -0.333 3.987 4.320 -0.000 0.000 0.220 20 A C 2.448 180.001 177.584 -0.051 0.000 1.206 20 A CA 3.291 55.299 52.037 -0.048 0.000 0.647 20 A CB -1.205 17.772 19.000 -0.039 0.000 0.828 20 A HN 0.722 nan 8.150 nan 0.000 0.455 21 A N -0.458 122.327 122.820 -0.058 0.000 1.859 21 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 21 A C 2.035 179.576 177.584 -0.071 0.000 1.198 21 A CA 1.931 53.933 52.037 -0.058 0.000 0.629 21 A CB -0.731 18.232 19.000 -0.060 0.000 0.830 21 A HN 0.468 nan 8.150 nan 0.000 0.446 22 L N -0.749 120.419 121.223 -0.092 0.000 2.081 22 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 22 L C 2.385 179.204 176.870 -0.084 0.000 1.080 22 L CA 2.313 57.088 54.840 -0.108 0.000 0.754 22 L CB -1.541 40.443 42.059 -0.125 0.000 0.893 22 L HN 0.346 nan 8.230 nan 0.000 0.433 23 K N 0.350 120.710 120.400 -0.068 0.000 2.001 23 K HA -0.163 4.157 4.320 -0.000 0.000 0.214 23 K C 1.084 177.658 176.600 -0.043 0.000 1.050 23 K CA 0.737 56.993 56.287 -0.051 0.000 0.934 23 K CB -0.315 32.160 32.500 -0.043 0.000 0.718 23 K HN -0.002 nan 8.250 nan 0.000 0.443 24 R N 1.500 121.976 120.500 -0.039 0.000 2.758 24 R HA -0.027 4.312 4.340 -0.000 0.000 0.263 24 R C -0.416 175.867 176.300 -0.029 0.000 1.010 24 R CA 0.638 56.720 56.100 -0.031 0.000 1.114 24 R CB 0.135 30.418 30.300 -0.028 0.000 0.985 24 R HN 0.097 nan 8.270 nan 0.000 0.439 25 K N 1.220 121.607 120.400 -0.021 0.000 2.154 25 K HA 0.176 4.496 4.320 -0.000 0.000 0.264 25 K C -0.500 176.092 176.600 -0.013 0.000 1.008 25 K CA -0.266 56.012 56.287 -0.016 0.000 0.937 25 K CB 0.658 33.151 32.500 -0.012 0.000 1.002 25 K HN 0.761 nan 8.250 nan 0.000 0.469 26 S N 1.639 117.335 115.700 -0.006 0.000 2.572 26 S HA 0.196 4.666 4.470 -0.000 0.000 0.279 26 S C 0.234 174.832 174.600 -0.004 0.000 1.341 26 S CA 0.228 58.427 58.200 -0.001 0.000 1.043 26 S CB 0.823 64.031 63.200 0.014 0.000 0.887 26 S HN 0.816 nan 8.310 nan 0.000 0.516 27 S N 2.661 118.357 115.700 -0.007 0.000 4.310 27 S HA 0.455 4.925 4.470 -0.000 0.000 0.230 27 S C 0.697 175.290 174.600 -0.012 0.000 1.101 27 S CA -0.818 57.376 58.200 -0.009 0.000 1.153 27 S CB 0.179 63.373 63.200 -0.010 0.000 1.962 27 S HN 0.525 nan 8.310 nan 0.000 0.593 28 R N 1.910 122.402 120.500 -0.012 0.000 2.060 28 R HA 0.365 4.705 4.340 -0.000 0.000 0.218 28 R C 0.036 176.327 176.300 -0.016 0.000 1.200 28 R CA 0.829 56.921 56.100 -0.014 0.000 0.935 28 R CB -1.824 28.469 30.300 -0.012 0.000 0.814 28 R HN 0.707 nan 8.270 nan 0.000 0.460 29 D N 2.133 122.525 120.400 -0.014 0.000 2.752 29 D HA -0.090 4.550 4.640 -0.000 0.000 0.225 29 D C -1.626 174.665 176.300 -0.015 0.000 1.104 29 D CA -0.261 53.731 54.000 -0.013 0.000 0.832 29 D CB 0.839 41.632 40.800 -0.011 0.000 1.161 29 D HN 0.009 nan 8.370 nan 0.000 0.505 30 P HA -0.027 nan 4.420 nan 0.000 0.242 30 P C 0.584 177.878 177.300 -0.010 0.000 1.197 30 P CA 0.379 63.467 63.100 -0.019 0.000 0.765 30 P CB 0.208 31.889 31.700 -0.031 0.000 0.936 31 N N -0.315 118.379 118.700 -0.009 0.000 2.551 31 N HA -0.039 4.701 4.740 -0.000 0.000 0.199 31 N C 0.301 175.803 175.510 -0.013 0.000 1.277 31 N CA 0.534 53.580 53.050 -0.006 0.000 0.870 31 N CB -0.394 38.090 38.487 -0.005 0.000 1.028 31 N HN -0.000 nan 8.380 nan 0.000 0.452 32 S N -2.455 113.237 115.700 -0.013 0.000 3.004 32 S HA 0.272 4.742 4.470 -0.000 0.000 0.244 32 S C -0.020 174.573 174.600 -0.011 0.000 0.870 32 S CA -0.768 57.419 58.200 -0.021 0.000 1.267 32 S CB 0.101 63.288 63.200 -0.020 0.000 1.208 32 S HN 0.056 nan 8.310 nan 0.000 0.624 33 R N 0.012 120.515 120.500 0.005 0.000 2.573 33 R HA 0.536 4.876 4.340 -0.000 0.000 0.272 33 R C 0.701 177.046 176.300 0.074 0.000 1.009 33 R CA -0.675 55.449 56.100 0.040 0.000 1.059 33 R CB 0.330 30.648 30.300 0.031 0.000 1.112 33 R HN 0.140 nan 8.270 nan 0.000 0.517 34 F N 3.089 123.014 119.950 -0.041 0.000 2.052 34 F HA -0.281 4.246 4.527 0.000 0.000 0.297 34 F C -0.877 174.901 175.800 -0.037 0.000 1.166 34 F CA 2.280 60.248 58.000 -0.053 0.000 1.218 34 F CB -1.126 37.840 39.000 -0.058 0.000 0.943 34 F HN 0.444 nan 8.300 nan 0.000 0.521 35 P HA -0.316 nan 4.420 nan 0.000 0.211 35 P C 1.633 179.020 177.300 0.143 0.000 1.038 35 P CA 2.939 66.163 63.100 0.207 0.000 0.988 35 P CB -0.201 31.539 31.700 0.066 0.000 0.758 36 R N -0.431 120.129 120.500 0.101 0.000 2.134 36 R HA -0.219 4.121 4.340 -0.000 0.000 0.248 36 R C 2.237 178.576 176.300 0.064 0.000 1.143 36 R CA 1.864 58.025 56.100 0.101 0.000 0.957 36 R CB -1.136 29.189 30.300 0.041 0.000 0.867 36 R HN 0.301 nan 8.270 nan 0.000 0.441 37 K N 0.676 121.053 120.400 -0.040 0.000 2.059 37 K HA -0.167 4.153 4.320 -0.000 0.000 0.212 37 K C 2.212 178.705 176.600 -0.178 0.000 1.050 37 K CA 1.632 57.839 56.287 -0.134 0.000 0.927 37 K CB -0.256 32.101 32.500 -0.238 0.000 0.714 37 K HN 0.178 nan 8.250 nan 0.000 0.447 38 L N -0.333 120.742 121.223 -0.246 0.000 2.095 38 L HA -0.123 4.217 4.340 -0.000 0.000 0.204 38 L C 2.446 179.272 176.870 -0.074 0.000 1.080 38 L CA 1.360 56.045 54.840 -0.258 0.000 0.759 38 L CB -0.434 41.387 42.059 -0.397 0.000 0.914 38 L HN 0.352 nan 8.230 nan 0.000 0.439 39 H N 0.427 119.540 119.070 0.071 0.000 2.541 39 H HA -0.219 4.337 4.556 0.000 0.000 0.289 39 H C 1.956 177.279 175.328 -0.009 0.000 1.054 39 H CA 1.805 57.895 56.048 0.070 0.000 1.250 39 H CB 0.062 30.036 29.762 0.355 0.000 1.369 39 H HN 0.545 nan 8.280 nan 0.000 0.578 40 M N -0.274 119.390 119.600 0.108 0.000 2.123 40 M HA -0.104 4.376 4.480 -0.000 0.000 0.263 40 M C 1.936 178.225 176.300 -0.018 0.000 1.069 40 M CA 1.060 56.403 55.300 0.073 0.000 1.133 40 M CB -0.071 32.545 32.600 0.027 0.000 1.356 40 M HN 0.224 nan 8.290 nan 0.000 0.415 41 L N 0.713 121.878 121.223 -0.096 0.000 1.990 41 L HA -0.282 4.058 4.340 -0.000 0.000 0.213 41 L C 2.412 179.205 176.870 -0.129 0.000 1.072 41 L CA 1.216 55.993 54.840 -0.103 0.000 0.755 41 L CB -0.933 41.020 42.059 -0.177 0.000 0.889 41 L HN 0.347 nan 8.230 nan 0.000 0.432 42 L N -0.247 120.785 121.223 -0.319 0.000 1.934 42 L HA -0.304 4.036 4.340 -0.000 0.000 0.227 42 L C 2.863 179.591 176.870 -0.236 0.000 1.084 42 L CA 2.751 57.312 54.840 -0.465 0.000 0.790 42 L CB -1.439 40.019 42.059 -1.003 0.000 0.896 42 L HN 0.487 nan 8.230 nan 0.000 0.437 43 T N -2.930 111.513 114.554 -0.186 0.000 2.802 43 T HA -0.355 3.995 4.350 -0.000 0.000 0.269 43 T C 1.839 176.552 174.700 0.022 0.000 1.062 43 T CA 1.939 64.035 62.100 -0.007 0.000 1.133 43 T CB -0.847 68.057 68.868 0.060 0.000 0.852 43 T HN 0.413 nan 8.240 nan 0.000 0.485 44 Y N 1.758 122.025 120.300 -0.056 0.000 2.184 44 Y HA 0.188 4.738 4.550 0.000 0.000 0.290 44 Y C 2.141 178.027 175.900 -0.023 0.000 1.129 44 Y CA 1.087 59.170 58.100 -0.029 0.000 1.144 44 Y CB -0.342 38.098 38.460 -0.033 0.000 0.995 44 Y HN 0.174 nan 8.280 nan 0.000 0.513 45 L N 0.244 121.475 121.223 0.014 0.000 2.353 45 L HA -0.205 4.135 4.340 -0.000 0.000 0.220 45 L C 2.699 179.497 176.870 -0.119 0.000 1.133 45 L CA 0.756 55.564 54.840 -0.053 0.000 0.798 45 L CB -1.044 41.032 42.059 0.030 0.000 0.922 45 L HN 0.403 nan 8.230 nan 0.000 0.445 46 A N -0.310 122.449 122.820 -0.102 0.000 1.865 46 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 46 A C 2.468 179.988 177.584 -0.107 0.000 1.191 46 A CA 2.269 54.279 52.037 -0.046 0.000 0.623 46 A CB -0.684 18.323 19.000 0.011 0.000 0.826 46 A HN 0.333 nan 8.150 nan 0.000 0.444 47 S N -0.855 114.716 115.700 -0.215 0.000 2.555 47 S HA -0.025 4.445 4.470 -0.000 0.000 0.230 47 S C 0.794 175.237 174.600 -0.261 0.000 0.978 47 S CA 0.650 58.710 58.200 -0.233 0.000 0.934 47 S CB -0.524 62.518 63.200 -0.264 0.000 0.766 47 S HN 0.700 nan 8.310 nan 0.000 0.533 48 N N 0.514 119.034 118.700 -0.300 0.000 2.844 48 N HA 0.250 4.990 4.740 -0.000 0.000 0.268 48 N C -2.558 172.913 175.510 -0.064 0.000 1.574 48 N CA -1.828 51.114 53.050 -0.180 0.000 0.838 48 N CB 0.979 39.340 38.487 -0.211 0.000 1.177 48 N HN -0.112 nan 8.380 nan 0.000 0.495 49 P HA -0.209 nan 4.420 nan 0.000 0.216 49 P C 1.214 178.533 177.300 0.031 0.000 1.153 49 P CA 1.068 64.173 63.100 0.008 0.000 0.858 49 P CB 0.324 32.028 31.700 0.007 0.000 0.789 50 Q N -0.390 119.424 119.800 0.023 0.000 1.985 50 Q HA -0.180 4.160 4.340 -0.000 0.000 0.207 50 Q C 2.114 178.148 176.000 0.058 0.000 0.996 50 Q CA 1.644 57.468 55.803 0.035 0.000 0.851 50 Q CB -1.379 27.374 28.738 0.026 0.000 0.921 50 Q HN 0.139 nan 8.270 nan 0.000 0.418 51 L N 0.257 121.521 121.223 0.069 0.000 2.013 51 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 51 L C 2.414 179.363 176.870 0.132 0.000 1.073 51 L CA 1.809 56.715 54.840 0.111 0.000 0.753 51 L CB -0.491 41.664 42.059 0.161 0.000 0.890 51 L HN 0.408 nan 8.230 nan 0.000 0.432 52 E N 0.697 120.960 120.200 0.105 0.000 2.082 52 E HA -0.387 3.963 4.350 -0.000 0.000 0.215 52 E C 1.885 178.569 176.600 0.140 0.000 1.048 52 E CA 2.370 58.833 56.400 0.106 0.000 0.869 52 E CB -0.489 29.257 29.700 0.077 0.000 0.773 52 E HN 0.667 nan 8.360 nan 0.000 0.466 53 E N 0.106 120.388 120.200 0.137 0.000 2.236 53 E HA -0.263 4.087 4.350 -0.000 0.000 0.205 53 E C 1.898 178.606 176.600 0.179 0.000 1.028 53 E CA 1.805 58.304 56.400 0.164 0.000 0.827 53 E CB -0.062 29.707 29.700 0.114 0.000 0.735 53 E HN 0.410 nan 8.360 nan 0.000 0.470 54 E N -0.043 120.254 120.200 0.160 0.000 2.046 54 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 54 E C 2.322 179.075 176.600 0.256 0.000 0.982 54 E CA 1.239 57.747 56.400 0.181 0.000 0.800 54 E CB -0.022 29.758 29.700 0.133 0.000 0.756 54 E HN 0.449 nan 8.360 nan 0.000 0.449 55 I N -0.071 120.653 120.570 0.258 0.000 2.206 55 I HA 0.003 4.173 4.170 -0.000 0.000 0.239 55 I C 1.116 177.193 176.117 -0.068 0.000 1.078 55 I CA 0.899 62.269 61.300 0.117 0.000 1.367 55 I CB -0.295 37.706 38.000 0.003 0.000 1.078 55 I HN 0.168 nan 8.210 nan 0.000 0.413 56 G N 2.772 111.532 108.800 -0.067 0.000 2.980 56 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.255 56 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.255 56 G C -0.711 173.977 174.900 -0.354 0.000 1.020 56 G CA -0.522 44.389 45.100 -0.314 0.000 1.230 56 G HN 0.262 nan 8.290 nan 0.000 0.580 57 L N 1.460 122.616 121.223 -0.111 0.000 2.752 57 L HA 0.707 5.047 4.340 -0.000 0.000 0.257 57 L C -0.331 176.519 176.870 -0.032 0.000 0.968 57 L CA 0.292 55.084 54.840 -0.081 0.000 0.953 57 L CB 1.362 43.332 42.059 -0.150 0.000 1.286 57 L HN 1.235 nan 8.230 nan 0.000 0.443 58 S N 1.785 117.529 115.700 0.075 0.000 2.588 58 S HA 0.549 5.019 4.470 -0.000 0.000 0.269 58 S C -1.504 173.201 174.600 0.174 0.000 1.157 58 S CA -0.819 57.413 58.200 0.052 0.000 0.824 58 S CB 1.089 64.392 63.200 0.172 0.000 1.126 58 S HN 0.555 nan 8.310 nan 0.000 0.464 59 W N 1.542 122.925 121.300 0.139 0.000 2.485 59 W HA 0.403 5.063 4.660 -0.000 0.000 0.315 59 W C 1.243 177.849 176.519 0.144 0.000 1.304 59 W CA -0.585 56.849 57.345 0.148 0.000 1.345 59 W CB 0.204 29.691 29.460 0.044 0.000 1.368 59 W HN 0.589 nan 8.180 nan 0.000 0.497 60 I N 1.990 122.834 120.570 0.457 0.000 2.162 60 I HA -0.224 3.946 4.170 -0.000 0.000 0.238 60 I C 2.046 178.288 176.117 0.208 0.000 1.076 60 I CA 1.527 62.992 61.300 0.275 0.000 1.353 60 I CB -0.095 38.043 38.000 0.229 0.000 1.063 60 I HN 0.470 nan 8.210 nan 0.000 0.408 61 S N -0.695 115.136 115.700 0.218 0.000 3.997 61 S HA 0.174 4.644 4.470 -0.000 0.000 0.204 61 S C 0.306 174.934 174.600 0.046 0.000 1.001 61 S CA -0.225 58.043 58.200 0.113 0.000 1.662 61 S CB 0.490 63.751 63.200 0.102 0.000 0.765 61 S HN 0.234 nan 8.310 nan 0.000 0.681 62 D N 0.030 120.398 120.400 -0.054 0.000 2.712 62 D HA 0.247 4.887 4.640 -0.000 0.000 0.300 62 D C 0.286 176.405 176.300 -0.302 0.000 1.521 62 D CA 0.779 54.613 54.000 -0.275 0.000 0.790 62 D CB 1.015 41.696 40.800 -0.199 0.000 1.155 62 D HN 0.685 nan 8.370 nan 0.000 0.456 63 T N -3.422 111.072 114.554 -0.100 0.000 3.245 63 T HA 0.101 4.451 4.350 -0.000 0.000 0.261 63 T C 0.327 175.224 174.700 0.329 0.000 0.842 63 T CA -0.098 62.034 62.100 0.053 0.000 0.858 63 T CB 1.019 69.932 68.868 0.075 0.000 1.262 63 T HN -0.086 nan 8.240 nan 0.000 0.587 64 E N 0.886 121.305 120.200 0.365 0.000 2.232 64 E HA 0.712 5.062 4.350 -0.000 0.000 0.264 64 E C -1.117 175.893 176.600 0.683 0.000 0.973 64 E CA -1.206 55.467 56.400 0.455 0.000 0.849 64 E CB 1.854 31.700 29.700 0.244 0.000 1.198 64 E HN 0.506 nan 8.360 nan 0.000 0.407 65 F N -1.381 118.823 119.950 0.423 0.000 2.741 65 F HA 0.576 5.103 4.527 -0.000 0.000 0.313 65 F C -1.655 174.329 175.800 0.306 0.000 1.153 65 F CA -1.253 56.949 58.000 0.335 0.000 0.931 65 F CB 1.087 40.137 39.000 0.083 0.000 1.335 65 F HN 0.358 nan 8.300 nan 0.000 0.460 66 K N 1.544 122.116 120.400 0.287 0.000 2.444 66 K HA 0.921 5.241 4.320 -0.000 0.000 0.252 66 K C -1.458 175.310 176.600 0.279 0.000 0.993 66 K CA -0.959 55.472 56.287 0.240 0.000 0.847 66 K CB 3.143 35.859 32.500 0.360 0.000 1.340 66 K HN 1.114 nan 8.250 nan 0.000 0.446 67 M N -1.120 118.553 119.600 0.122 0.000 2.790 67 M HA 0.398 4.878 4.480 -0.000 0.000 0.272 67 M C -1.969 174.084 176.300 -0.411 0.000 1.168 67 M CA -1.056 54.126 55.300 -0.198 0.000 0.829 67 M CB 2.101 34.708 32.600 0.012 0.000 1.675 67 M HN 0.400 nan 8.290 nan 0.000 0.505 68 K N 1.688 121.694 120.400 -0.656 0.000 2.281 68 K HA 0.406 4.726 4.320 -0.000 0.000 0.272 68 K C -0.259 176.187 176.600 -0.256 0.000 1.048 68 K CA -0.711 55.253 56.287 -0.539 0.000 0.898 68 K CB 1.719 33.834 32.500 -0.641 0.000 1.128 68 K HN 0.593 nan 8.250 nan 0.000 0.460 69 K N 2.537 122.868 120.400 -0.115 0.000 1.964 69 K HA -0.179 4.141 4.320 -0.000 0.000 0.218 69 K C 1.317 177.854 176.600 -0.104 0.000 1.043 69 K CA 1.367 57.612 56.287 -0.070 0.000 0.966 69 K CB -0.132 32.378 32.500 0.016 0.000 0.739 69 K HN 0.441 nan 8.250 nan 0.000 0.443 70 K N 0.728 121.086 120.400 -0.070 0.000 2.285 70 K HA -0.322 3.998 4.320 -0.000 0.000 0.214 70 K C 1.856 178.389 176.600 -0.112 0.000 1.015 70 K CA 2.232 58.479 56.287 -0.066 0.000 0.930 70 K CB -0.753 31.724 32.500 -0.038 0.000 0.887 70 K HN 0.180 nan 8.250 nan 0.000 0.486 71 N N 0.586 119.194 118.700 -0.153 0.000 2.051 71 N HA -0.082 4.658 4.740 -0.000 0.000 0.192 71 N C 1.990 177.290 175.510 -0.352 0.000 1.049 71 N CA 1.121 54.028 53.050 -0.239 0.000 0.845 71 N CB -0.571 37.788 38.487 -0.214 0.000 1.031 71 N HN -0.005 nan 8.380 nan 0.000 0.425 72 V N 1.505 121.246 119.914 -0.289 0.000 2.250 72 V HA -0.308 3.812 4.120 -0.000 0.000 0.250 72 V C 2.135 178.073 176.094 -0.260 0.000 1.060 72 V CA 2.174 64.306 62.300 -0.280 0.000 1.030 72 V CB -1.106 30.591 31.823 -0.211 0.000 0.643 72 V HN 0.443 nan 8.190 nan 0.000 0.445 73 A N -1.330 121.377 122.820 -0.188 0.000 2.194 73 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 73 A C 2.097 179.586 177.584 -0.160 0.000 1.162 73 A CA 1.597 53.549 52.037 -0.140 0.000 0.674 73 A CB -0.408 18.541 19.000 -0.086 0.000 0.789 73 A HN 0.562 nan 8.150 nan 0.000 0.470 74 L N -1.403 119.681 121.223 -0.232 0.000 2.408 74 L HA -0.016 4.324 4.340 -0.000 0.000 0.215 74 L C 2.242 178.960 176.870 -0.253 0.000 1.081 74 L CA 0.412 55.127 54.840 -0.208 0.000 0.840 74 L CB -0.132 41.809 42.059 -0.196 0.000 1.002 74 L HN 0.252 nan 8.230 nan 0.000 0.468 75 V N -0.094 119.590 119.914 -0.382 0.000 2.283 75 V HA -0.258 3.862 4.120 -0.000 0.000 0.243 75 V C 2.495 178.463 176.094 -0.211 0.000 1.039 75 V CA 1.436 63.544 62.300 -0.320 0.000 1.016 75 V CB -0.428 31.180 31.823 -0.360 0.000 0.650 75 V HN 0.365 nan 8.190 nan 0.000 0.449 76 M N 0.471 119.934 119.600 -0.228 0.000 2.426 76 M HA -0.000 4.480 4.480 -0.000 0.000 0.261 76 M C 1.370 177.583 176.300 -0.144 0.000 1.068 76 M CA 1.391 56.568 55.300 -0.205 0.000 1.066 76 M CB -1.173 31.279 32.600 -0.247 0.000 1.399 76 M HN 0.603 nan 8.290 nan 0.000 0.449 77 G N 3.466 112.189 108.800 -0.128 0.000 2.342 77 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.267 77 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.267 77 G C -0.281 174.580 174.900 -0.065 0.000 0.922 77 G CA 0.395 45.445 45.100 -0.083 0.000 1.342 77 G HN 0.691 nan 8.290 nan 0.000 0.430 78 I N 0.503 121.039 120.570 -0.056 0.000 2.750 78 I HA 0.394 4.564 4.170 -0.000 0.000 0.284 78 I C -0.057 176.043 176.117 -0.028 0.000 1.498 78 I CA -1.114 60.166 61.300 -0.033 0.000 1.078 78 I CB 0.973 38.958 38.000 -0.025 0.000 1.423 78 I HN 0.615 nan 8.210 nan 0.000 0.423 79 K N 6.807 127.196 120.400 -0.018 0.000 2.524 79 K HA 0.008 4.328 4.320 -0.000 0.000 0.279 79 K C 0.879 177.471 176.600 -0.014 0.000 0.993 79 K CA -0.447 55.830 56.287 -0.016 0.000 1.030 79 K CB 1.056 33.550 32.500 -0.010 0.000 0.891 79 K HN 0.650 nan 8.250 nan 0.000 0.488 80 L N 3.601 124.814 121.223 -0.017 0.000 2.054 80 L HA -0.403 3.937 4.340 -0.000 0.000 0.240 80 L C 2.054 178.919 176.870 -0.008 0.000 1.107 80 L CA 2.810 57.642 54.840 -0.014 0.000 0.833 80 L CB -1.792 40.262 42.059 -0.008 0.000 0.929 80 L HN 1.176 nan 8.230 nan 0.000 0.447 81 N N -0.944 117.754 118.700 -0.003 0.000 2.106 81 N HA -0.332 4.408 4.740 -0.000 0.000 0.200 81 N C 1.722 177.225 175.510 -0.012 0.000 1.014 81 N CA 3.674 56.723 53.050 -0.003 0.000 0.891 81 N CB -0.269 38.218 38.487 -0.001 0.000 1.069 81 N HN 0.761 nan 8.380 nan 0.000 0.490 82 T N 0.577 115.125 114.554 -0.010 0.000 2.684 82 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 82 T C 2.158 176.844 174.700 -0.023 0.000 1.036 82 T CA 1.474 63.566 62.100 -0.014 0.000 1.148 82 T CB -0.725 68.142 68.868 -0.001 0.000 0.863 82 T HN 0.290 nan 8.240 nan 0.000 0.436 83 L N 1.392 122.614 121.223 -0.001 0.000 2.127 83 L HA -0.079 4.261 4.340 -0.000 0.000 0.211 83 L C 2.065 178.877 176.870 -0.097 0.000 1.089 83 L CA 2.177 57.023 54.840 0.009 0.000 0.757 83 L CB -1.806 40.270 42.059 0.028 0.000 0.899 83 L HN 0.258 nan 8.230 nan 0.000 0.434 84 N N -0.045 118.621 118.700 -0.057 0.000 2.058 84 N HA -0.175 4.565 4.740 -0.000 0.000 0.191 84 N C 1.939 177.402 175.510 -0.078 0.000 1.037 84 N CA 1.890 54.915 53.050 -0.041 0.000 0.848 84 N CB -0.512 37.981 38.487 0.010 0.000 1.021 84 N HN 0.310 nan 8.380 nan 0.000 0.422 85 V N 1.072 120.945 119.914 -0.069 0.000 2.427 85 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 85 V C 1.683 177.684 176.094 -0.154 0.000 1.051 85 V CA 1.596 63.850 62.300 -0.077 0.000 1.048 85 V CB -0.560 31.233 31.823 -0.049 0.000 0.666 85 V HN 0.296 nan 8.190 nan 0.000 0.456 86 N N 0.389 118.945 118.700 -0.241 0.000 2.060 86 N HA -0.214 4.526 4.740 -0.000 0.000 0.195 86 N C 1.804 177.004 175.510 -0.518 0.000 1.028 86 N CA 2.223 55.004 53.050 -0.449 0.000 0.861 86 N CB -0.664 37.337 38.487 -0.809 0.000 1.029 86 N HN 0.488 nan 8.380 nan 0.000 0.428 87 L N 0.969 121.866 121.223 -0.543 0.000 1.978 87 L HA -0.241 4.099 4.340 -0.000 0.000 0.218 87 L C 2.611 179.431 176.870 -0.083 0.000 1.075 87 L CA 1.872 56.437 54.840 -0.458 0.000 0.767 87 L CB -0.297 41.451 42.059 -0.518 0.000 0.890 87 L HN 0.319 nan 8.230 nan 0.000 0.434 88 R N -1.065 119.417 120.500 -0.031 0.000 2.240 88 R HA -0.087 4.253 4.340 -0.000 0.000 0.203 88 R C 1.446 177.754 176.300 0.012 0.000 1.011 88 R CA 1.160 57.295 56.100 0.060 0.000 1.007 88 R CB -0.252 30.096 30.300 0.080 0.000 0.911 88 R HN 0.245 nan 8.270 nan 0.000 0.468 89 D N 1.383 121.755 120.400 -0.046 0.000 2.178 89 D HA -0.047 4.593 4.640 -0.000 0.000 0.202 89 D C 1.216 177.480 176.300 -0.060 0.000 0.974 89 D CA 1.069 55.035 54.000 -0.056 0.000 0.841 89 D CB 0.155 40.904 40.800 -0.085 0.000 0.953 89 D HN 0.296 nan 8.370 nan 0.000 0.478 90 L N -0.364 120.821 121.223 -0.063 0.000 2.848 90 L HA 0.493 4.833 4.340 -0.000 0.000 0.240 90 L C 0.257 177.021 176.870 -0.177 0.000 1.232 90 L CA -0.538 54.244 54.840 -0.097 0.000 1.031 90 L CB -0.330 41.680 42.059 -0.082 0.000 1.338 90 L HN -0.135 nan 8.230 nan 0.000 0.509 91 A N 0.244 123.016 122.820 -0.079 0.000 2.183 91 A HA -0.226 4.094 4.320 -0.000 0.000 0.278 91 A C -0.400 177.075 177.584 -0.182 0.000 1.404 91 A CA 0.568 52.558 52.037 -0.078 0.000 0.737 91 A CB -2.239 16.711 19.000 -0.084 0.000 1.172 91 A HN 0.355 nan 8.150 nan 0.000 0.338 92 F N 0.533 120.497 119.950 0.024 0.000 2.426 92 F HA 0.484 5.011 4.527 -0.000 0.000 0.348 92 F C 0.722 176.691 175.800 0.281 0.000 1.124 92 F CA 0.096 58.162 58.000 0.111 0.000 1.008 92 F CB 1.584 40.542 39.000 -0.070 0.000 1.139 92 F HN 0.593 nan 8.300 nan 0.000 0.452 93 E N 3.429 123.892 120.200 0.438 0.000 2.197 93 E HA 0.242 4.592 4.350 -0.000 0.000 0.281 93 E C -0.884 175.961 176.600 0.408 0.000 0.995 93 E CA -0.927 55.692 56.400 0.364 0.000 0.808 93 E CB 1.654 31.467 29.700 0.188 0.000 1.093 93 E HN 0.627 nan 8.360 nan 0.000 0.394 94 Q N 3.668 123.570 119.800 0.171 0.000 2.296 94 Q HA 0.153 4.493 4.340 -0.000 0.000 0.257 94 Q C -0.371 175.392 176.000 -0.394 0.000 0.942 94 Q CA -0.584 54.881 55.803 -0.564 0.000 0.939 94 Q CB 0.677 28.831 28.738 -0.973 0.000 1.198 94 Q HN 0.763 nan 8.270 nan 0.000 0.429 95 L N 2.136 123.096 121.223 -0.438 0.000 2.858 95 L HA 0.381 4.721 4.340 -0.000 0.000 0.251 95 L C 0.003 176.546 176.870 -0.545 0.000 1.149 95 L CA -0.105 54.529 54.840 -0.343 0.000 0.955 95 L CB 0.067 42.028 42.059 -0.164 0.000 1.289 95 L HN 0.475 nan 8.230 nan 0.000 0.542 96 Q N 0.374 119.790 119.800 -0.641 0.000 2.523 96 Q HA 0.275 4.615 4.340 -0.000 0.000 0.251 96 Q C 0.765 176.419 176.000 -0.578 0.000 1.033 96 Q CA -0.245 55.191 55.803 -0.612 0.000 0.746 96 Q CB 0.330 28.870 28.738 -0.331 0.000 1.189 96 Q HN 0.280 nan 8.270 nan 0.000 0.508 97 H N 1.725 120.706 119.070 -0.149 0.000 2.486 97 H HA -0.211 4.345 4.556 -0.000 0.000 0.289 97 H C -0.254 175.021 175.328 -0.088 0.000 1.129 97 H CA 1.797 57.777 56.048 -0.114 0.000 1.166 97 H CB 0.032 29.752 29.762 -0.069 0.000 1.346 97 H HN 0.756 nan 8.280 nan 0.000 0.509 98 D N -0.790 119.598 120.400 -0.021 0.000 4.029 98 D HA -0.083 4.557 4.640 -0.000 0.000 0.216 98 D C -1.143 175.199 176.300 0.069 0.000 1.396 98 D CA -0.122 53.891 54.000 0.021 0.000 0.970 98 D CB -0.456 40.360 40.800 0.026 0.000 0.531 98 D HN 0.272 nan 8.370 nan 0.000 0.210 99 K N 2.929 123.387 120.400 0.097 0.000 2.432 99 K HA 0.599 4.919 4.320 -0.000 0.000 0.226 99 K C 0.598 177.286 176.600 0.147 0.000 1.057 99 K CA -0.246 56.097 56.287 0.093 0.000 1.034 99 K CB 1.119 33.651 32.500 0.053 0.000 1.561 99 K HN 0.755 nan 8.250 nan 0.000 0.492 100 G N 1.354 110.236 108.800 0.137 0.000 2.353 100 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.294 100 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.294 100 G C 0.742 175.810 174.900 0.281 0.000 1.077 100 G CA 0.305 45.508 45.100 0.171 0.000 1.098 100 G HN 0.895 nan 8.290 nan 0.000 0.511 101 G N -1.872 107.039 108.800 0.185 0.000 2.234 101 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 101 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 101 G C 0.421 175.343 174.900 0.037 0.000 0.987 101 G CA 0.783 45.947 45.100 0.107 0.000 0.625 101 G HN 1.329 nan 8.290 nan 0.000 0.532 102 W N 2.023 123.335 121.300 0.020 0.000 2.335 102 W HA 0.661 5.321 4.660 0.000 0.000 0.307 102 W C 0.513 177.015 176.519 -0.030 0.000 1.117 102 W CA 0.148 57.502 57.345 0.015 0.000 1.228 102 W CB 1.242 30.709 29.460 0.012 0.000 1.240 102 W HN 0.185 nan 8.180 nan 0.000 0.468 103 T N 2.071 116.689 114.554 0.106 0.000 2.942 103 T HA 0.632 4.982 4.350 -0.000 0.000 0.289 103 T C -0.706 173.886 174.700 -0.179 0.000 1.044 103 T CA -1.070 60.969 62.100 -0.103 0.000 1.023 103 T CB 2.027 70.789 68.868 -0.178 0.000 1.123 103 T HN 0.285 nan 8.240 nan 0.000 0.512 104 Q N -0.111 119.356 119.800 -0.555 0.000 2.375 104 Q HA 0.624 4.964 4.340 -0.000 0.000 0.271 104 Q C -1.628 173.916 176.000 -0.759 0.000 1.074 104 Q CA -0.761 54.766 55.803 -0.459 0.000 0.808 104 Q CB 2.174 30.775 28.738 -0.229 0.000 1.327 104 Q HN 0.696 nan 8.270 nan 0.000 0.441 105 W N 0.489 121.491 121.300 -0.497 0.000 3.018 105 W HA 0.667 5.327 4.660 -0.000 0.000 0.382 105 W C -0.945 175.507 176.519 -0.112 0.000 1.161 105 W CA -0.638 56.508 57.345 -0.332 0.000 1.144 105 W CB 1.024 30.295 29.460 -0.315 0.000 1.499 105 W HN 0.306 nan 8.180 nan 0.000 0.596 106 K N 0.976 121.698 120.400 0.536 0.000 2.622 106 K HA 0.486 4.806 4.320 -0.000 0.000 0.273 106 K C -1.859 175.073 176.600 0.553 0.000 0.957 106 K CA -0.809 55.852 56.287 0.624 0.000 0.861 106 K CB 2.832 35.573 32.500 0.402 0.000 1.405 106 K HN 0.668 nan 8.250 nan 0.000 0.406 107 R N 1.292 122.115 120.500 0.539 0.000 2.628 107 R HA 0.327 4.667 4.340 -0.000 0.000 0.288 107 R C -0.759 175.682 176.300 0.235 0.000 0.980 107 R CA -0.406 55.786 56.100 0.153 0.000 0.891 107 R CB 1.575 31.599 30.300 -0.460 0.000 1.188 107 R HN 0.767 nan 8.270 nan 0.000 0.450 108 S N 2.361 118.139 115.700 0.129 0.000 2.571 108 S HA 0.113 4.583 4.470 -0.000 0.000 0.298 108 S C 1.210 175.947 174.600 0.228 0.000 1.280 108 S CA 0.426 58.715 58.200 0.149 0.000 1.052 108 S CB 0.718 63.982 63.200 0.106 0.000 0.799 108 S HN 1.233 nan 8.310 nan 0.000 0.501 109 G N 1.567 110.475 108.800 0.181 0.000 2.219 109 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.271 109 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.271 109 G C -0.146 174.973 174.900 0.365 0.000 0.991 109 G CA 0.620 45.848 45.100 0.214 0.000 0.685 109 G HN 0.999 nan 8.290 nan 0.000 0.531 110 F N 3.080 123.160 119.950 0.217 0.000 2.462 110 F HA 0.584 5.111 4.527 0.000 0.000 0.354 110 F C 0.862 176.906 175.800 0.407 0.000 1.192 110 F CA -0.558 57.636 58.000 0.322 0.000 1.173 110 F CB 0.182 39.408 39.000 0.377 0.000 1.402 110 F HN 0.282 nan 8.300 nan 0.000 0.595 111 T N 2.207 116.873 114.554 0.186 0.000 2.910 111 T HA 0.389 4.739 4.350 -0.000 0.000 0.287 111 T C 1.419 175.910 174.700 -0.348 0.000 1.050 111 T CA -0.799 61.227 62.100 -0.123 0.000 1.011 111 T CB 1.499 70.303 68.868 -0.107 0.000 1.195 111 T HN 0.559 nan 8.240 nan 0.000 0.540 112 R N 0.845 120.722 120.500 -1.038 0.000 2.204 112 R HA -0.145 4.195 4.340 -0.000 0.000 0.253 112 R C 0.018 176.240 176.300 -0.130 0.000 1.172 112 R CA 2.103 57.544 56.100 -1.099 0.000 0.994 112 R CB -0.467 29.286 30.300 -0.912 0.000 0.874 112 R HN 0.819 nan 8.270 nan 0.000 0.462 113 N N -1.637 117.076 118.700 0.022 0.000 2.527 113 N HA 0.031 4.771 4.740 -0.000 0.000 0.279 113 N C -1.576 173.980 175.510 0.076 0.000 1.571 113 N CA -0.301 52.834 53.050 0.141 0.000 0.858 113 N CB 1.093 39.604 38.487 0.039 0.000 1.422 113 N HN 0.006 nan 8.380 nan 0.000 0.491 114 S N -1.353 114.369 115.700 0.037 0.000 2.570 114 S HA 0.525 4.995 4.470 -0.000 0.000 0.286 114 S C -1.358 173.245 174.600 0.005 0.000 1.143 114 S CA -0.845 57.351 58.200 -0.007 0.000 0.921 114 S CB 1.074 64.299 63.200 0.040 0.000 1.108 114 S HN 0.101 nan 8.310 nan 0.000 0.456 115 V N 2.871 122.783 119.914 -0.004 0.000 2.325 115 V HA 0.527 4.647 4.120 -0.000 0.000 0.280 115 V C -0.391 175.792 176.094 0.148 0.000 1.016 115 V CA -0.623 61.753 62.300 0.128 0.000 0.818 115 V CB 0.265 32.118 31.823 0.050 0.000 1.019 115 V HN 0.897 nan 8.190 nan 0.000 0.434 116 F N 3.782 123.771 119.950 0.066 0.000 2.456 116 F HA 0.507 5.034 4.527 -0.000 0.000 0.358 116 F C 0.396 176.199 175.800 0.006 0.000 1.095 116 F CA 0.211 58.228 58.000 0.028 0.000 1.216 116 F CB 0.678 39.697 39.000 0.032 0.000 1.125 116 F HN 0.456 nan 8.300 nan 0.000 0.549 117 E N 5.793 125.533 120.200 -0.767 0.000 2.145 117 E HA 0.321 4.671 4.350 -0.000 0.000 0.262 117 E C -1.058 174.999 176.600 -0.906 0.000 0.883 117 E CA -0.283 55.718 56.400 -0.664 0.000 0.748 117 E CB 1.280 30.796 29.700 -0.307 0.000 1.140 117 E HN 0.773 nan 8.360 nan 0.000 0.417 118 D N 0.000 119.916 120.400 -0.807 0.000 6.856 118 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 118 D CA 0.000 53.726 54.000 -0.457 0.000 0.868 118 D CB 0.000 40.574 40.800 -0.378 0.000 0.688 118 D HN 0.000 nan 8.370 nan 0.000 0.683