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 3ev6_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSXSAA XSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.611 176.600 0.018 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.508 32.500 0.014 0.000 1.064 2 E N 1.989 122.202 120.200 0.021 0.000 2.409 2 E HA 0.195 4.545 4.350 0.000 0.000 0.257 2 E C -0.297 176.322 176.600 0.032 0.000 1.150 2 E CA -0.243 56.173 56.400 0.026 0.000 0.942 2 E CB 0.587 30.304 29.700 0.028 0.000 0.979 2 E HN 0.513 nan 8.360 nan 0.000 0.447 3 T N -2.117 112.459 114.554 0.037 0.000 2.847 3 T HA 0.421 4.771 4.350 0.000 0.000 0.279 3 T C 1.174 175.908 174.700 0.057 0.000 0.984 3 T CA -0.308 61.816 62.100 0.041 0.000 0.988 3 T CB 1.388 70.279 68.868 0.038 0.000 1.040 3 T HN 0.609 nan 8.240 nan 0.000 0.528 4 A N 0.678 123.533 122.820 0.059 0.000 1.933 4 A HA 0.186 4.507 4.320 0.000 0.000 0.218 4 A C 2.605 180.258 177.584 0.116 0.000 1.175 4 A CA 1.755 53.841 52.037 0.083 0.000 0.628 4 A CB -1.533 17.505 19.000 0.064 0.000 0.814 4 A HN 1.197 nan 8.150 nan 0.000 0.444 5 A N -0.190 122.679 122.820 0.082 0.000 1.898 5 A HA 0.206 4.526 4.320 0.000 0.000 0.216 5 A C 2.493 180.166 177.584 0.149 0.000 1.181 5 A CA 1.940 54.031 52.037 0.090 0.000 0.620 5 A CB -0.953 18.068 19.000 0.036 0.000 0.819 5 A HN 1.014 nan 8.150 nan 0.000 0.442 6 A N -0.249 122.634 122.820 0.106 0.000 1.930 6 A HA -0.141 4.179 4.320 0.000 0.000 0.217 6 A C 2.130 179.775 177.584 0.101 0.000 1.175 6 A CA 1.903 53.997 52.037 0.095 0.000 0.627 6 A CB -0.433 18.603 19.000 0.060 0.000 0.815 6 A HN 0.540 nan 8.150 nan 0.000 0.443 7 K N -1.446 119.016 120.400 0.103 0.000 2.097 7 K HA -0.163 4.157 4.320 0.000 0.000 0.206 7 K C 1.784 178.438 176.600 0.090 0.000 1.049 7 K CA 1.597 57.930 56.287 0.076 0.000 0.933 7 K CB -0.319 32.229 32.500 0.079 0.000 0.717 7 K HN 0.427 nan 8.250 nan 0.000 0.442 8 F N 2.202 122.188 119.950 0.060 0.000 2.102 8 F HA -0.158 4.369 4.527 0.000 0.000 0.298 8 F C 1.847 177.702 175.800 0.092 0.000 1.105 8 F CA 1.697 59.775 58.000 0.130 0.000 1.239 8 F CB -0.014 39.067 39.000 0.136 0.000 0.991 8 F HN 0.112 nan 8.300 nan 0.000 0.474 9 E N -0.060 120.275 120.200 0.226 0.000 2.077 9 E HA -0.269 4.081 4.350 0.000 0.000 0.193 9 E C 2.334 178.925 176.600 -0.015 0.000 0.989 9 E CA 1.247 57.718 56.400 0.119 0.000 0.800 9 E CB -0.301 29.493 29.700 0.158 0.000 0.746 9 E HN 0.411 nan 8.360 nan 0.000 0.452 10 R N 0.976 121.460 120.500 -0.026 0.000 2.075 10 R HA -0.156 4.184 4.340 0.000 0.000 0.232 10 R C 2.150 178.372 176.300 -0.129 0.000 1.126 10 R CA 1.526 57.599 56.100 -0.046 0.000 0.963 10 R CB 0.075 30.355 30.300 -0.033 0.000 0.858 10 R HN 0.183 nan 8.270 nan 0.000 0.435 11 Q N -1.447 118.154 119.800 -0.331 0.000 2.245 11 Q HA -0.076 4.264 4.340 0.000 0.000 0.201 11 Q C 1.002 176.320 176.000 -1.137 0.000 0.955 11 Q CA 0.872 56.256 55.803 -0.698 0.000 0.870 11 Q CB 0.400 28.594 28.738 -0.907 0.000 0.945 11 Q HN 0.593 nan 8.270 nan 0.000 0.461 12 H N -2.011 116.690 119.070 -0.616 0.000 3.241 12 H HA 0.246 4.802 4.556 0.000 0.000 0.260 12 H C 0.120 175.239 175.328 -0.349 0.000 1.084 12 H CA -0.017 55.576 56.048 -0.757 0.000 1.203 12 H CB 0.873 29.963 29.762 -1.119 0.000 1.524 12 H HN 0.100 nan 8.280 nan 0.000 0.521 13 M N 1.357 120.923 119.600 -0.057 0.000 2.209 13 M HA 0.223 4.703 4.480 0.000 0.000 0.355 13 M C -0.557 175.831 176.300 0.146 0.000 1.171 13 M CA -0.126 55.217 55.300 0.071 0.000 1.069 13 M CB 1.416 34.072 32.600 0.093 0.000 1.622 13 M HN 0.023 nan 8.290 nan 0.000 0.459 14 D N 0.589 121.069 120.400 0.133 0.000 2.823 14 D HA 0.265 4.905 4.640 0.000 0.000 0.255 14 D C 0.048 176.465 176.300 0.195 0.000 1.257 14 D CA 0.028 54.115 54.000 0.146 0.000 0.803 14 D CB 0.719 41.614 40.800 0.159 0.000 1.384 14 D HN 0.434 nan 8.370 nan 0.000 0.541 15 S N -0.528 115.250 115.700 0.131 0.000 2.515 15 S HA 0.006 4.476 4.470 0.000 0.000 0.231 15 S C 1.087 175.744 174.600 0.095 0.000 0.987 15 S CA 0.014 58.286 58.200 0.119 0.000 0.936 15 S CB 0.072 63.324 63.200 0.086 0.000 0.766 15 S HN 0.380 nan 8.310 nan 0.000 0.528 19 A N 1.277 123.827 122.820 -0.449 0.000 2.674 19 A HA 0.892 5.212 4.320 0.000 0.000 0.274 19 A C 0.838 178.110 177.584 -0.520 0.000 1.065 19 A CA 0.821 52.615 52.037 -0.405 0.000 0.978 19 A CB 0.079 18.965 19.000 -0.189 0.000 1.242 19 A HN 2.154 nan 8.150 nan 0.000 0.583 23 S N 0.018 115.749 115.700 0.052 0.000 2.603 23 S HA 0.057 4.527 4.470 0.000 0.000 0.229 23 S C 0.895 175.545 174.600 0.083 0.000 0.972 23 S CA 0.915 59.154 58.200 0.064 0.000 0.935 23 S CB -0.879 62.346 63.200 0.042 0.000 0.769 23 S HN 0.712 nan 8.310 nan 0.000 0.536 24 N N -0.556 118.194 118.700 0.083 0.000 2.205 24 N HA 0.056 4.796 4.740 0.000 0.000 0.201 24 N C 0.977 176.529 175.510 0.069 0.000 1.128 24 N CA -0.204 52.886 53.050 0.067 0.000 0.867 24 N CB 0.042 38.550 38.487 0.035 0.000 0.996 24 N HN 0.450 nan 8.380 nan 0.000 0.503 25 Y N 1.423 121.709 120.300 -0.024 0.000 2.053 25 Y HA -0.341 4.209 4.550 0.000 0.000 0.277 25 Y C 2.427 178.280 175.900 -0.078 0.000 1.159 25 Y CA 2.009 60.072 58.100 -0.061 0.000 1.125 25 Y CB -0.572 37.853 38.460 -0.058 0.000 0.969 25 Y HN 0.134 nan 8.280 nan 0.000 0.492 26 c N 0.904 119.532 118.600 0.047 0.000 2.425 26 c HA -0.180 4.390 4.570 0.000 0.000 0.277 26 c C 2.514 176.526 174.090 -0.129 0.000 1.280 26 c CA 1.218 57.505 56.329 -0.071 0.000 1.744 26 c CB -1.415 41.157 42.510 0.103 0.000 1.989 26 c HN 0.641 nan 8.230 nan 0.000 0.491 27 N N 0.735 119.445 118.700 0.016 0.000 2.104 27 N HA -0.140 4.600 4.740 0.000 0.000 0.190 27 N C 1.818 177.304 175.510 -0.041 0.000 1.024 27 N CA 1.387 54.479 53.050 0.070 0.000 0.853 27 N CB -0.430 38.105 38.487 0.082 0.000 1.008 27 N HN 0.683 nan 8.380 nan 0.000 0.424 28 Q N -0.561 119.162 119.800 -0.129 0.000 2.096 28 Q HA 0.117 4.457 4.340 0.000 0.000 0.197 28 Q C 1.932 177.776 176.000 -0.261 0.000 0.964 28 Q CA 0.690 56.392 55.803 -0.169 0.000 0.838 28 Q CB 0.042 28.678 28.738 -0.170 0.000 0.906 28 Q HN 0.258 nan 8.270 nan 0.000 0.444 29 M N 0.023 119.350 119.600 -0.456 0.000 2.099 29 M HA -0.078 4.402 4.480 0.000 0.000 0.262 29 M C 2.098 178.221 176.300 -0.295 0.000 1.067 29 M CA 1.296 56.250 55.300 -0.576 0.000 1.124 29 M CB -0.612 31.258 32.600 -1.217 0.000 1.353 29 M HN 0.294 nan 8.290 nan 0.000 0.410 30 M N -0.151 119.310 119.600 -0.232 0.000 2.202 30 M HA -0.196 4.284 4.480 0.000 0.000 0.262 30 M C 2.059 178.311 176.300 -0.081 0.000 1.063 30 M CA 1.515 56.717 55.300 -0.163 0.000 1.097 30 M CB -1.226 31.099 32.600 -0.457 0.000 1.382 30 M HN 0.288 nan 8.290 nan 0.000 0.413 31 K N 0.324 120.680 120.400 -0.073 0.000 2.021 31 K HA -0.089 4.231 4.320 0.000 0.000 0.205 31 K C 2.114 178.685 176.600 -0.048 0.000 1.047 31 K CA 1.634 57.902 56.287 -0.032 0.000 0.943 31 K CB 0.047 32.532 32.500 -0.024 0.000 0.725 31 K HN 0.328 nan 8.250 nan 0.000 0.439 32 S N 0.541 116.189 115.700 -0.086 0.000 2.419 32 S HA -0.061 4.409 4.470 0.000 0.000 0.233 32 S C 1.587 176.149 174.600 -0.065 0.000 1.016 32 S CA 0.600 58.750 58.200 -0.084 0.000 0.974 32 S CB -0.182 62.945 63.200 -0.122 0.000 0.786 32 S HN 0.224 nan 8.310 nan 0.000 0.492 33 R N 1.845 122.310 120.500 -0.058 0.000 2.356 33 R HA 0.262 4.602 4.340 0.000 0.000 0.234 33 R C 0.004 176.290 176.300 -0.023 0.000 0.929 33 R CA -0.032 56.053 56.100 -0.025 0.000 1.084 33 R CB -1.218 29.105 30.300 0.039 0.000 1.105 33 R HN 0.541 nan 8.270 nan 0.000 0.515 34 N N 0.906 119.595 118.700 -0.019 0.000 2.735 34 N HA -0.196 4.544 4.740 0.000 0.000 0.248 34 N C 0.239 175.748 175.510 -0.002 0.000 1.083 34 N CA 0.540 53.587 53.050 -0.004 0.000 0.703 34 N CB -1.283 37.202 38.487 -0.004 0.000 1.005 34 N HN 0.295 nan 8.380 nan 0.000 0.550 35 L N -0.136 121.081 121.223 -0.009 0.000 2.611 35 L HA 0.072 4.412 4.340 0.000 0.000 0.229 35 L C 1.364 178.262 176.870 0.047 0.000 1.137 35 L CA 0.952 55.782 54.840 -0.016 0.000 0.901 35 L CB 0.002 42.016 42.059 -0.075 0.000 1.098 35 L HN 0.239 nan 8.230 nan 0.000 0.456 36 T N -5.821 108.786 114.554 0.088 0.000 3.442 36 T HA 0.215 4.565 4.350 0.000 0.000 0.295 36 T C 1.005 175.842 174.700 0.229 0.000 1.007 36 T CA -0.524 61.685 62.100 0.181 0.000 0.962 36 T CB 0.486 69.476 68.868 0.205 0.000 1.187 36 T HN 0.018 nan 8.240 nan 0.000 0.490 37 K N 1.246 121.737 120.400 0.151 0.000 1.995 37 K HA 0.014 4.334 4.320 0.000 0.000 0.207 37 K C 1.219 177.929 176.600 0.184 0.000 1.041 37 K CA 1.528 57.908 56.287 0.155 0.000 0.942 37 K CB 0.039 32.584 32.500 0.075 0.000 0.731 37 K HN 0.166 nan 8.250 nan 0.000 0.439 38 D N -0.165 120.262 120.400 0.044 0.000 2.213 38 D HA -0.024 4.616 4.640 0.000 0.000 0.205 38 D C 0.664 176.743 176.300 -0.368 0.000 0.961 38 D CA 0.733 54.680 54.000 -0.088 0.000 0.853 38 D CB 0.337 41.096 40.800 -0.067 0.000 0.967 38 D HN 0.228 nan 8.370 nan 0.000 0.496 39 R N -1.380 118.960 120.500 -0.265 0.000 2.756 39 R HA 0.387 4.727 4.340 0.000 0.000 0.273 39 R C -1.498 174.805 176.300 0.005 0.000 1.030 39 R CA -0.720 55.160 56.100 -0.367 0.000 0.887 39 R CB 0.294 30.458 30.300 -0.226 0.000 1.274 39 R HN -0.105 nan 8.270 nan 0.000 0.461 40 c N 1.855 120.502 118.600 0.078 0.000 2.256 40 c HA 0.308 4.878 4.570 0.000 0.000 0.333 40 c C 0.557 174.743 174.090 0.160 0.000 1.183 40 c CA -0.412 56.031 56.329 0.191 0.000 1.692 40 c CB -0.399 42.186 42.510 0.126 0.000 2.274 40 c HN 0.645 nan 8.230 nan 0.000 0.509 41 K N 4.751 125.274 120.400 0.205 0.000 2.419 41 K HA 0.034 4.354 4.320 0.000 0.000 0.282 41 K C -1.502 175.237 176.600 0.232 0.000 1.056 41 K CA -0.688 55.688 56.287 0.148 0.000 1.035 41 K CB 0.666 33.211 32.500 0.075 0.000 0.921 41 K HN 0.353 nan 8.250 nan 0.000 0.472 42 P HA -0.237 nan 4.420 nan 0.000 0.214 42 P C -0.231 177.183 177.300 0.188 0.000 1.169 42 P CA 1.181 64.357 63.100 0.128 0.000 0.908 42 P CB 0.064 31.807 31.700 0.071 0.000 0.791 43 V N -5.439 114.556 119.914 0.134 0.000 3.078 43 V HA 0.799 4.919 4.120 0.000 0.000 0.311 43 V C -0.964 175.137 176.094 0.013 0.000 1.138 43 V CA -1.049 61.312 62.300 0.102 0.000 1.007 43 V CB 2.142 34.010 31.823 0.075 0.000 1.045 43 V HN -0.022 nan 8.190 nan 0.000 0.432 44 N N -0.172 118.492 118.700 -0.061 0.000 2.859 44 N HA 0.722 5.462 4.740 0.000 0.000 0.250 44 N C -1.483 173.851 175.510 -0.294 0.000 1.341 44 N CA -0.136 52.784 53.050 -0.217 0.000 0.881 44 N CB 2.691 40.956 38.487 -0.369 0.000 1.516 44 N HN 1.013 nan 8.380 nan 0.000 0.503 45 T N 1.491 115.744 114.554 -0.502 0.000 2.881 45 T HA 0.547 4.897 4.350 0.000 0.000 0.290 45 T C -1.392 172.859 174.700 -0.747 0.000 1.000 45 T CA -0.244 61.508 62.100 -0.580 0.000 0.978 45 T CB 0.350 68.707 68.868 -0.852 0.000 0.997 45 T HN 0.257 nan 8.240 nan 0.000 0.443 46 F N 1.654 121.412 119.950 -0.320 0.000 2.469 46 F HA 0.602 5.129 4.527 -0.000 0.000 0.332 46 F C 0.031 175.532 175.800 -0.498 0.000 1.103 46 F CA -0.961 56.840 58.000 -0.331 0.000 0.979 46 F CB 1.569 40.483 39.000 -0.144 0.000 1.137 46 F HN 0.184 nan 8.300 nan 0.000 0.463 47 V N 3.627 123.404 119.914 -0.228 0.000 2.394 47 V HA 0.225 4.345 4.120 0.000 0.000 0.282 47 V C -0.181 175.776 176.094 -0.229 0.000 1.031 47 V CA -0.808 61.365 62.300 -0.211 0.000 0.881 47 V CB 0.906 32.731 31.823 0.003 0.000 0.982 47 V HN 0.611 nan 8.190 nan 0.000 0.451 48 H N 4.215 123.321 119.070 0.060 0.000 2.508 48 H HA 0.520 5.076 4.556 0.000 0.000 0.224 48 H C -0.227 175.123 175.328 0.037 0.000 1.723 48 H CA -0.223 55.846 56.048 0.035 0.000 1.251 48 H CB 0.241 29.994 29.762 -0.015 0.000 1.627 48 H HN 0.624 nan 8.280 nan 0.000 0.543 49 E N 0.665 120.937 120.200 0.120 0.000 2.429 49 E HA 0.203 4.553 4.350 0.000 0.000 0.276 49 E C -0.098 176.556 176.600 0.091 0.000 0.953 49 E CA -0.743 55.715 56.400 0.096 0.000 0.787 49 E CB 2.102 31.853 29.700 0.086 0.000 1.307 49 E HN 0.377 nan 8.360 nan 0.000 0.458 50 S N 0.183 115.928 115.700 0.076 0.000 2.584 50 S HA 0.033 4.503 4.470 0.000 0.000 0.270 50 S C 1.215 175.863 174.600 0.080 0.000 1.346 50 S CA -0.482 57.760 58.200 0.070 0.000 1.018 50 S CB 0.594 63.827 63.200 0.055 0.000 0.899 50 S HN 0.551 nan 8.310 nan 0.000 0.542 51 L N 2.317 123.588 121.223 0.080 0.000 2.079 51 L HA 0.028 4.368 4.340 0.000 0.000 0.210 51 L C 2.566 179.476 176.870 0.067 0.000 1.081 51 L CA 2.371 57.265 54.840 0.090 0.000 0.752 51 L CB -1.525 40.584 42.059 0.083 0.000 0.896 51 L HN 0.950 nan 8.230 nan 0.000 0.433 52 A N -0.827 122.023 122.820 0.051 0.000 1.902 52 A HA -0.231 4.089 4.320 0.000 0.000 0.217 52 A C 2.004 179.609 177.584 0.035 0.000 1.181 52 A CA 1.943 54.002 52.037 0.036 0.000 0.623 52 A CB -0.852 18.167 19.000 0.033 0.000 0.818 52 A HN 0.519 nan 8.150 nan 0.000 0.443 53 D N -0.528 119.900 120.400 0.047 0.000 2.144 53 D HA -0.077 4.563 4.640 0.000 0.000 0.200 53 D C 2.012 178.341 176.300 0.048 0.000 0.978 53 D CA 1.295 55.324 54.000 0.048 0.000 0.833 53 D CB -0.232 40.602 40.800 0.056 0.000 0.961 53 D HN 0.227 nan 8.370 nan 0.000 0.470 54 V N 0.551 120.504 119.914 0.065 0.000 2.379 54 V HA -0.187 3.933 4.120 0.000 0.000 0.245 54 V C 2.329 178.423 176.094 -0.000 0.000 1.044 54 V CA 1.337 63.681 62.300 0.074 0.000 1.036 54 V CB -0.459 31.466 31.823 0.170 0.000 0.664 54 V HN 0.178 nan 8.190 nan 0.000 0.453 55 Q N 0.030 119.824 119.800 -0.009 0.000 2.170 55 Q HA -0.121 4.219 4.340 0.000 0.000 0.203 55 Q C 2.322 178.276 176.000 -0.077 0.000 0.976 55 Q CA 1.527 57.290 55.803 -0.066 0.000 0.858 55 Q CB -0.360 28.357 28.738 -0.035 0.000 0.907 55 Q HN 0.671 nan 8.270 nan 0.000 0.433 56 A N 0.290 123.089 122.820 -0.036 0.000 2.121 56 A HA -0.084 4.236 4.320 0.000 0.000 0.218 56 A C 2.181 179.729 177.584 -0.059 0.000 1.154 56 A CA 0.773 52.793 52.037 -0.028 0.000 0.679 56 A CB -0.319 18.688 19.000 0.012 0.000 0.795 56 A HN 0.205 nan 8.150 nan 0.000 0.458 57 V N -0.943 118.924 119.914 -0.078 0.000 2.594 57 V HA -0.292 3.828 4.120 0.000 0.000 0.253 57 V C 2.271 178.241 176.094 -0.206 0.000 1.069 57 V CA 1.727 63.964 62.300 -0.105 0.000 1.082 57 V CB -1.203 30.576 31.823 -0.074 0.000 0.680 57 V HN 0.707 nan 8.190 nan 0.000 0.469 58 c N 0.797 119.212 118.600 -0.310 0.000 2.466 58 c HA -0.027 4.543 4.570 0.000 0.000 0.283 58 c C 2.484 176.186 174.090 -0.646 0.000 1.472 58 c CA 1.123 57.073 56.329 -0.632 0.000 1.765 58 c CB -1.548 40.674 42.510 -0.480 0.000 1.724 58 c HN 0.741 nan 8.230 nan 0.000 0.560 59 S N -1.609 113.919 115.700 -0.286 0.000 2.650 59 S HA 0.213 4.683 4.470 0.000 0.000 0.240 59 S C 0.377 174.979 174.600 0.003 0.000 1.007 59 S CA -0.393 57.735 58.200 -0.121 0.000 0.984 59 S CB 0.028 63.209 63.200 -0.033 0.000 0.910 59 S HN 0.694 nan 8.310 nan 0.000 0.509 60 Q N 1.437 121.208 119.800 -0.048 0.000 3.028 60 Q HA 0.373 4.713 4.340 0.000 0.000 0.204 60 Q C -0.312 175.631 176.000 -0.095 0.000 1.155 60 Q CA -0.782 54.930 55.803 -0.152 0.000 0.447 60 Q CB 0.221 28.659 28.738 -0.500 0.000 5.412 60 Q HN 0.269 nan 8.270 nan 0.000 0.322 61 K N 2.421 122.545 120.400 -0.460 0.000 2.363 61 K HA 0.010 4.330 4.320 0.000 0.000 0.289 61 K C -0.516 176.060 176.600 -0.041 0.000 1.063 61 K CA 0.104 56.307 56.287 -0.140 0.000 0.967 61 K CB -0.033 32.347 32.500 -0.201 0.000 0.987 61 K HN 0.386 nan 8.250 nan 0.000 0.473 62 N N 3.888 122.580 118.700 -0.014 0.000 2.452 62 N HA 0.072 4.812 4.740 0.000 0.000 0.266 62 N C -0.675 174.699 175.510 -0.225 0.000 1.175 62 N CA -0.389 52.502 53.050 -0.266 0.000 0.945 62 N CB 0.665 39.055 38.487 -0.162 0.000 1.063 62 N HN 0.347 nan 8.380 nan 0.000 0.472 63 V N 0.478 120.211 119.914 -0.302 0.000 3.130 63 V HA 0.800 4.920 4.120 0.000 0.000 0.310 63 V C -0.189 175.788 176.094 -0.195 0.000 1.158 63 V CA -1.216 60.969 62.300 -0.193 0.000 1.029 63 V CB 1.040 32.771 31.823 -0.152 0.000 1.057 63 V HN 0.669 nan 8.190 nan 0.000 0.436 64 A N 0.901 123.644 122.820 -0.129 0.000 2.425 64 A HA 0.565 4.885 4.320 0.000 0.000 0.249 64 A C 0.423 177.949 177.584 -0.096 0.000 1.084 64 A CA -0.080 51.893 52.037 -0.105 0.000 0.781 64 A CB -0.187 18.770 19.000 -0.072 0.000 1.019 64 A HN 1.190 nan 8.150 nan 0.000 0.490 65 c N 1.643 120.193 118.600 -0.083 0.000 2.595 65 c HA 0.209 4.779 4.570 0.000 0.000 0.384 65 c C 2.023 176.092 174.090 -0.035 0.000 1.289 65 c CA -0.492 55.804 56.329 -0.055 0.000 2.372 65 c CB 0.399 42.883 42.510 -0.044 0.000 2.593 65 c HN 1.039 nan 8.230 nan 0.000 0.639 66 K N 1.570 121.964 120.400 -0.010 0.000 2.211 66 K HA -0.160 4.160 4.320 0.000 0.000 0.204 66 K C 1.394 177.989 176.600 -0.008 0.000 1.047 66 K CA 1.746 58.032 56.287 -0.002 0.000 0.935 66 K CB -0.135 32.380 32.500 0.025 0.000 0.728 66 K HN 0.758 nan 8.250 nan 0.000 0.452 67 N N -0.551 118.138 118.700 -0.018 0.000 2.383 67 N HA 0.001 4.741 4.740 0.000 0.000 0.192 67 N C 0.930 176.421 175.510 -0.030 0.000 1.141 67 N CA 0.950 53.983 53.050 -0.028 0.000 0.851 67 N CB 0.688 39.147 38.487 -0.047 0.000 0.976 67 N HN 0.231 nan 8.380 nan 0.000 0.465 68 G N -0.723 108.058 108.800 -0.032 0.000 2.213 68 G HA2 -0.287 3.673 3.960 0.000 0.000 0.236 68 G HA3 -0.287 3.673 3.960 0.000 0.000 0.236 68 G C -0.145 174.733 174.900 -0.037 0.000 0.991 68 G CA 0.091 45.172 45.100 -0.032 0.000 0.629 68 G HN 0.489 nan 8.290 nan 0.000 0.517 69 Q N 0.198 119.973 119.800 -0.042 0.000 2.417 69 Q HA 0.458 4.798 4.340 0.000 0.000 0.241 69 Q C 1.610 177.577 176.000 -0.055 0.000 1.008 69 Q CA 0.733 56.511 55.803 -0.041 0.000 0.901 69 Q CB 0.617 29.331 28.738 -0.040 0.000 1.259 69 Q HN 0.485 nan 8.270 nan 0.000 0.489 70 T N -2.746 111.776 114.554 -0.052 0.000 3.069 70 T HA 0.012 4.362 4.350 0.000 0.000 0.252 70 T C 0.550 175.175 174.700 -0.125 0.000 1.053 70 T CA -0.227 61.823 62.100 -0.083 0.000 0.964 70 T CB -0.053 68.780 68.868 -0.058 0.000 1.005 70 T HN 0.611 nan 8.240 nan 0.000 0.532 71 N N 0.875 119.530 118.700 -0.074 0.000 2.466 71 N HA 0.135 4.875 4.740 0.000 0.000 0.251 71 N C -0.479 174.945 175.510 -0.143 0.000 1.164 71 N CA -0.425 52.610 53.050 -0.025 0.000 0.888 71 N CB -0.835 37.735 38.487 0.137 0.000 1.177 71 N HN 0.293 nan 8.380 nan 0.000 0.498 72 c N 0.641 119.025 118.600 -0.360 0.000 2.366 72 c HA 0.581 5.151 4.570 0.000 0.000 0.345 72 c C -0.660 173.029 174.090 -0.668 0.000 1.209 72 c CA -0.449 55.690 56.329 -0.317 0.000 2.050 72 c CB -0.216 42.185 42.510 -0.182 0.000 2.359 72 c HN 0.428 nan 8.230 nan 0.000 0.527 73 Y N 0.850 121.076 120.300 -0.124 0.000 2.457 73 Y HA 0.490 5.040 4.550 0.000 0.000 0.343 73 Y C -0.040 175.752 175.900 -0.180 0.000 0.994 73 Y CA -0.480 57.536 58.100 -0.141 0.000 1.031 73 Y CB 1.146 39.527 38.460 -0.131 0.000 1.246 73 Y HN 0.610 nan 8.280 nan 0.000 0.449 74 Q N 2.058 121.807 119.800 -0.084 0.000 2.282 74 Q HA 0.514 4.854 4.340 0.000 0.000 0.260 74 Q C -0.544 175.349 176.000 -0.179 0.000 0.964 74 Q CA -0.867 54.861 55.803 -0.124 0.000 0.880 74 Q CB 1.306 29.962 28.738 -0.137 0.000 1.286 74 Q HN 0.812 nan 8.270 nan 0.000 0.445 75 S N 2.930 118.585 115.700 -0.074 0.000 2.562 75 S HA 0.056 4.526 4.470 0.000 0.000 0.281 75 S C 0.343 174.979 174.600 0.061 0.000 1.333 75 S CA -0.321 57.855 58.200 -0.039 0.000 1.052 75 S CB 0.369 63.605 63.200 0.060 0.000 0.884 75 S HN 0.673 nan 8.310 nan 0.000 0.506 76 Y N 2.159 122.548 120.300 0.148 0.000 2.314 76 Y HA 0.049 4.599 4.550 0.000 0.000 0.293 76 Y C 1.781 177.828 175.900 0.246 0.000 1.129 76 Y CA 0.782 58.970 58.100 0.146 0.000 1.201 76 Y CB -0.555 37.956 38.460 0.085 0.000 0.999 76 Y HN 0.876 nan 8.280 nan 0.000 0.541 77 S N -1.091 114.801 115.700 0.320 0.000 2.607 77 S HA 0.512 4.982 4.470 0.000 0.000 0.303 77 S C 0.054 174.587 174.600 -0.113 0.000 1.086 77 S CA -0.610 57.679 58.200 0.149 0.000 0.995 77 S CB 1.733 64.991 63.200 0.098 0.000 1.084 77 S HN 0.202 nan 8.310 nan 0.000 0.507 78 T N -0.067 114.267 114.554 -0.366 0.000 2.860 78 T HA 0.557 4.907 4.350 0.000 0.000 0.299 78 T C -0.036 174.578 174.700 -0.143 0.000 1.045 78 T CA -0.534 61.300 62.100 -0.444 0.000 1.071 78 T CB -0.095 68.556 68.868 -0.361 0.000 0.985 78 T HN 0.696 nan 8.240 nan 0.000 0.537 79 M N 1.451 121.004 119.600 -0.078 0.000 2.572 79 M HA 0.371 4.851 4.480 0.000 0.000 0.299 79 M C 0.004 176.318 176.300 0.024 0.000 1.205 79 M CA -0.899 54.402 55.300 0.002 0.000 0.876 79 M CB 2.646 35.271 32.600 0.042 0.000 1.728 79 M HN 0.734 nan 8.290 nan 0.000 0.458 80 S N 2.961 118.693 115.700 0.054 0.000 2.455 80 S HA 0.569 5.039 4.470 0.000 0.000 0.278 80 S C -0.702 173.967 174.600 0.115 0.000 1.216 80 S CA -0.552 57.705 58.200 0.095 0.000 1.055 80 S CB -0.486 62.786 63.200 0.120 0.000 0.939 80 S HN 0.512 nan 8.310 nan 0.000 0.494 81 I N 1.917 122.541 120.570 0.091 0.000 2.934 81 I HA 0.705 4.875 4.170 0.000 0.000 0.306 81 I C -0.694 175.452 176.117 0.048 0.000 1.110 81 I CA -0.737 60.559 61.300 -0.008 0.000 1.019 81 I CB 2.530 40.528 38.000 -0.004 0.000 1.227 81 I HN 0.288 nan 8.210 nan 0.000 0.434 82 T N 2.045 116.600 114.554 0.001 0.000 2.840 82 T HA 0.317 4.667 4.350 0.000 0.000 0.287 82 T C -1.152 173.603 174.700 0.093 0.000 0.991 82 T CA -0.167 61.993 62.100 0.100 0.000 0.964 82 T CB 1.019 69.991 68.868 0.173 0.000 0.954 82 T HN 0.776 nan 8.240 nan 0.000 0.438 83 D N 1.749 122.194 120.400 0.075 0.000 2.225 83 D HA 0.386 5.026 4.640 0.000 0.000 0.248 83 D C -0.682 175.684 176.300 0.110 0.000 1.096 83 D CA -0.353 53.681 54.000 0.056 0.000 0.863 83 D CB 0.574 41.405 40.800 0.051 0.000 1.156 83 D HN 0.457 nan 8.370 nan 0.000 0.450 84 c N 4.871 123.527 118.600 0.093 0.000 2.281 84 c HA 0.594 5.164 4.570 0.000 0.000 0.323 84 c C -0.012 174.195 174.090 0.197 0.000 1.270 84 c CA -0.847 55.563 56.329 0.134 0.000 1.559 84 c CB -0.114 42.403 42.510 0.012 0.000 2.239 84 c HN 0.600 nan 8.230 nan 0.000 0.488 85 R N 2.412 123.077 120.500 0.276 0.000 2.513 85 R HA 0.330 4.670 4.340 0.000 0.000 0.301 85 R C -0.259 176.183 176.300 0.236 0.000 0.968 85 R CA -0.275 55.970 56.100 0.241 0.000 0.872 85 R CB 1.029 31.406 30.300 0.129 0.000 1.177 85 R HN 0.896 nan 8.270 nan 0.000 0.444 86 E N 2.663 122.932 120.200 0.114 0.000 2.414 86 E HA 0.001 4.351 4.350 0.000 0.000 0.263 86 E C -0.350 176.172 176.600 -0.130 0.000 1.000 86 E CA 0.020 56.266 56.400 -0.257 0.000 0.914 86 E CB 0.791 30.318 29.700 -0.289 0.000 0.948 86 E HN 0.661 nan 8.360 nan 0.000 0.444 87 T N 0.868 115.322 114.554 -0.166 0.000 2.824 87 T HA 0.333 4.683 4.350 0.000 0.000 0.277 87 T C 1.203 175.858 174.700 -0.074 0.000 0.975 87 T CA -0.327 61.724 62.100 -0.080 0.000 0.966 87 T CB 1.438 70.269 68.868 -0.062 0.000 1.054 87 T HN 0.493 nan 8.240 nan 0.000 0.533 88 G N 0.158 108.933 108.800 -0.042 0.000 2.408 88 G HA2 -0.107 3.853 3.960 0.000 0.000 0.215 88 G HA3 -0.107 3.853 3.960 0.000 0.000 0.215 88 G C 1.705 176.584 174.900 -0.035 0.000 1.156 88 G CA 0.630 45.711 45.100 -0.032 0.000 0.793 88 G HN 0.929 nan 8.290 nan 0.000 0.535 89 S N -0.090 115.589 115.700 -0.035 0.000 2.547 89 S HA 0.114 4.584 4.470 0.000 0.000 0.235 89 S C 1.281 175.856 174.600 -0.043 0.000 0.980 89 S CA 0.602 58.783 58.200 -0.031 0.000 0.941 89 S CB -0.175 63.010 63.200 -0.024 0.000 0.763 89 S HN 0.217 nan 8.310 nan 0.000 0.532 90 S N 2.131 117.790 115.700 -0.069 0.000 2.481 90 S HA 0.387 4.857 4.470 0.000 0.000 0.276 90 S C -0.719 173.849 174.600 -0.052 0.000 1.247 90 S CA -0.464 57.681 58.200 -0.092 0.000 1.053 90 S CB -0.044 63.041 63.200 -0.192 0.000 0.925 90 S HN 0.281 nan 8.310 nan 0.000 0.491 91 K N 4.343 124.728 120.400 -0.024 0.000 2.565 91 K HA 0.129 4.449 4.320 0.000 0.000 0.249 91 K C -1.023 175.609 176.600 0.053 0.000 0.958 91 K CA -0.569 55.731 56.287 0.021 0.000 0.806 91 K CB 1.228 33.736 32.500 0.014 0.000 1.194 91 K HN 0.781 nan 8.250 nan 0.000 0.434 92 Y N 5.246 125.530 120.300 -0.026 0.000 2.805 92 Y HA -0.038 4.513 4.550 0.000 0.000 0.337 92 Y C -0.819 175.077 175.900 -0.007 0.000 1.252 92 Y CA -0.319 57.775 58.100 -0.011 0.000 1.515 92 Y CB 0.661 39.119 38.460 -0.003 0.000 1.305 92 Y HN 0.469 nan 8.280 nan 0.000 0.600 93 P HA 0.037 nan 4.420 nan 0.000 0.255 93 P C -1.115 175.980 177.300 -0.342 0.000 1.301 93 P CA 0.466 62.979 63.100 -0.978 0.000 0.817 93 P CB -0.053 31.108 31.700 -0.898 0.000 1.259 94 N N 0.256 118.854 118.700 -0.169 0.000 3.105 94 N HA 0.164 4.904 4.740 0.000 0.000 0.256 94 N C -0.555 174.931 175.510 -0.040 0.000 1.174 94 N CA -0.443 52.558 53.050 -0.081 0.000 1.030 94 N CB 0.012 38.460 38.487 -0.064 0.000 1.305 94 N HN 0.094 nan 8.380 nan 0.000 0.509 95 c N 1.756 120.354 118.600 -0.003 0.000 2.499 95 c HA 0.632 5.202 4.570 0.000 0.000 0.386 95 c C 1.015 175.062 174.090 -0.071 0.000 1.293 95 c CA -0.980 55.330 56.329 -0.032 0.000 1.884 95 c CB -1.127 41.459 42.510 0.127 0.000 2.509 95 c HN 0.568 nan 8.230 nan 0.000 0.566 96 A N 3.556 126.235 122.820 -0.235 0.000 2.330 96 A HA 0.839 5.159 4.320 0.000 0.000 0.327 96 A C -1.206 176.167 177.584 -0.352 0.000 1.155 96 A CA -0.318 51.629 52.037 -0.150 0.000 0.803 96 A CB 0.561 19.509 19.000 -0.088 0.000 1.208 96 A HN 0.823 nan 8.150 nan 0.000 0.477 97 Y N 0.335 120.654 120.300 0.030 0.000 2.545 97 Y HA 0.517 5.067 4.550 0.000 0.000 0.348 97 Y C 0.221 176.150 175.900 0.048 0.000 1.002 97 Y CA -0.684 57.442 58.100 0.043 0.000 1.039 97 Y CB 2.263 40.755 38.460 0.054 0.000 1.271 97 Y HN 0.658 nan 8.280 nan 0.000 0.467 98 K N 1.452 121.984 120.400 0.221 0.000 2.263 98 K HA 0.399 4.719 4.320 0.000 0.000 0.272 98 K C -1.067 175.633 176.600 0.166 0.000 1.033 98 K CA -0.305 56.070 56.287 0.147 0.000 0.884 98 K CB 0.740 33.300 32.500 0.100 0.000 1.107 98 K HN 0.699 nan 8.250 nan 0.000 0.460 99 T N 3.223 117.865 114.554 0.147 0.000 2.743 99 T HA 0.190 4.540 4.350 0.000 0.000 0.293 99 T C -0.666 174.091 174.700 0.096 0.000 0.945 99 T CA -0.117 62.073 62.100 0.150 0.000 1.030 99 T CB 1.031 70.001 68.868 0.170 0.000 0.912 99 T HN 0.477 nan 8.240 nan 0.000 0.483 100 T N 3.991 118.599 114.554 0.090 0.000 2.864 100 T HA 0.354 4.704 4.350 0.000 0.000 0.299 100 T C -0.336 174.391 174.700 0.044 0.000 1.011 100 T CA -0.750 61.384 62.100 0.058 0.000 0.975 100 T CB 1.593 70.496 68.868 0.059 0.000 0.962 100 T HN 0.457 nan 8.240 nan 0.000 0.448 101 Q N 2.398 122.209 119.800 0.017 0.000 2.259 101 Q HA 0.775 5.115 4.340 0.000 0.000 0.246 101 Q C -0.820 175.192 176.000 0.020 0.000 0.920 101 Q CA -0.286 55.522 55.803 0.008 0.000 0.895 101 Q CB 1.018 29.734 28.738 -0.037 0.000 1.220 101 Q HN 0.900 nan 8.270 nan 0.000 0.439 102 A N 3.343 126.182 122.820 0.031 0.000 2.564 102 A HA 0.624 4.944 4.320 0.000 0.000 0.291 102 A C -1.635 175.967 177.584 0.029 0.000 1.102 102 A CA -0.902 51.152 52.037 0.029 0.000 0.660 102 A CB 1.352 20.373 19.000 0.036 0.000 1.283 102 A HN 0.781 nan 8.150 nan 0.000 0.430 103 N N 1.193 119.902 118.700 0.016 0.000 2.623 103 N HA 0.409 5.149 4.740 0.000 0.000 0.256 103 N C -1.393 174.102 175.510 -0.024 0.000 1.045 103 N CA -0.216 52.831 53.050 -0.004 0.000 0.863 103 N CB 1.504 39.983 38.487 -0.014 0.000 1.182 103 N HN 0.562 nan 8.380 nan 0.000 0.523 104 K N 0.430 120.815 120.400 -0.024 0.000 2.509 104 K HA 0.404 4.724 4.320 0.000 0.000 0.266 104 K C -0.698 175.864 176.600 -0.064 0.000 0.987 104 K CA -0.792 55.478 56.287 -0.027 0.000 0.868 104 K CB 2.134 34.670 32.500 0.060 0.000 1.421 104 K HN 0.345 nan 8.250 nan 0.000 0.444 105 H N 1.429 120.522 119.070 0.038 0.000 2.732 105 H HA 0.196 4.752 4.556 -0.000 0.000 0.351 105 H C 0.113 175.442 175.328 0.003 0.000 1.090 105 H CA 0.157 56.217 56.048 0.020 0.000 1.431 105 H CB 0.645 30.409 29.762 0.004 0.000 1.447 105 H HN 0.475 nan 8.280 nan 0.000 0.582 106 I N -0.015 120.606 120.570 0.084 0.000 2.750 106 I HA 0.534 4.704 4.170 0.000 0.000 0.308 106 I C -0.549 175.464 176.117 -0.174 0.000 1.016 106 I CA -0.951 60.321 61.300 -0.047 0.000 1.098 106 I CB 1.781 39.810 38.000 0.048 0.000 1.279 106 I HN 0.326 nan 8.210 nan 0.000 0.454 107 I N 5.473 125.800 120.570 -0.406 0.000 2.447 107 I HA 0.486 4.656 4.170 0.000 0.000 0.287 107 I C -0.574 175.261 176.117 -0.471 0.000 1.023 107 I CA -0.897 60.203 61.300 -0.333 0.000 1.083 107 I CB 1.976 39.820 38.000 -0.259 0.000 1.245 107 I HN 0.577 nan 8.210 nan 0.000 0.434 108 V N 2.691 122.444 119.914 -0.268 0.000 2.914 108 V HA 0.939 5.059 4.120 0.000 0.000 0.314 108 V C -0.141 175.905 176.094 -0.080 0.000 1.084 108 V CA -0.707 61.461 62.300 -0.221 0.000 0.963 108 V CB 1.768 33.466 31.823 -0.208 0.000 1.025 108 V HN 0.732 nan 8.190 nan 0.000 0.432 109 A N 1.851 124.654 122.820 -0.030 0.000 2.301 109 A HA 0.799 5.119 4.320 0.000 0.000 0.312 109 A C -0.126 177.396 177.584 -0.104 0.000 1.182 109 A CA -0.340 51.704 52.037 0.012 0.000 0.826 109 A CB 0.587 19.638 19.000 0.086 0.000 1.134 109 A HN 1.180 nan 8.150 nan 0.000 0.501 110 c N 1.083 119.589 118.600 -0.156 0.000 2.614 110 c HA 0.891 5.461 4.570 0.000 0.000 0.320 110 c C 0.102 173.877 174.090 -0.525 0.000 1.200 110 c CA -0.453 55.556 56.329 -0.533 0.000 1.700 110 c CB 1.156 43.029 42.510 -1.062 0.000 2.275 110 c HN 0.987 nan 8.230 nan 0.000 0.492 111 E N -0.250 119.671 120.200 -0.464 0.000 2.437 111 E HA 0.567 4.917 4.350 0.000 0.000 0.280 111 E C -0.288 176.335 176.600 0.038 0.000 1.044 111 E CA -0.193 56.165 56.400 -0.071 0.000 0.826 111 E CB 2.100 31.795 29.700 -0.009 0.000 1.358 111 E HN 1.328 nan 8.360 nan 0.000 0.459 112 G N 1.437 110.336 108.800 0.165 0.000 2.760 112 G HA2 -0.190 3.770 3.960 0.000 0.000 0.246 112 G HA3 -0.190 3.770 3.960 0.000 0.000 0.246 112 G C -0.889 174.106 174.900 0.158 0.000 1.359 112 G CA -0.176 44.999 45.100 0.125 0.000 0.861 112 G HN 0.525 nan 8.290 nan 0.000 0.541 113 N N 1.146 119.897 118.700 0.085 0.000 2.549 113 N HA 0.586 5.326 4.740 0.000 0.000 0.281 113 N C -1.474 174.062 175.510 0.043 0.000 1.084 113 N CA -0.929 52.159 53.050 0.064 0.000 0.862 113 N CB 1.140 39.649 38.487 0.036 0.000 1.333 113 N HN 0.751 nan 8.380 nan 0.000 0.523 114 P HA 0.089 nan 4.420 nan 0.000 0.269 114 P C -0.889 176.471 177.300 0.099 0.000 1.209 114 P CA -0.143 62.992 63.100 0.057 0.000 0.776 114 P CB 0.513 32.233 31.700 0.032 0.000 0.876 115 Y N 2.798 123.064 120.300 -0.057 0.000 2.637 115 Y HA 0.292 4.842 4.550 0.000 0.000 0.350 115 Y C 0.305 176.139 175.900 -0.110 0.000 1.069 115 Y CA -0.280 57.772 58.100 -0.080 0.000 1.397 115 Y CB -0.296 38.103 38.460 -0.100 0.000 1.163 115 Y HN 0.248 nan 8.280 nan 0.000 0.527 116 V N 4.236 124.007 119.914 -0.238 0.000 3.102 116 V HA 0.738 4.858 4.120 0.000 0.000 0.312 116 V C -2.952 172.896 176.094 -0.410 0.000 1.135 116 V CA -3.371 58.763 62.300 -0.277 0.000 1.022 116 V CB 2.046 33.778 31.823 -0.151 0.000 1.056 116 V HN 0.458 nan 8.190 nan 0.000 0.436 117 P HA 0.301 nan 4.420 nan 0.000 0.271 117 P C 0.388 177.289 177.300 -0.664 0.000 1.216 117 P CA 0.284 62.937 63.100 -0.745 0.000 0.771 117 P CB 1.022 31.965 31.700 -1.262 0.000 0.864 118 V N -0.265 119.435 119.914 -0.357 0.000 3.382 118 V HA 0.409 4.529 4.120 0.000 0.000 0.296 118 V C -0.172 176.092 176.094 0.283 0.000 1.529 118 V CA 0.180 62.475 62.300 -0.009 0.000 1.048 118 V CB -0.736 31.088 31.823 0.002 0.000 0.878 118 V HN 0.581 nan 8.190 nan 0.000 0.442 119 H N -0.202 118.959 119.070 0.152 0.000 3.123 119 H HA 0.549 5.105 4.556 0.000 0.000 0.346 119 H C -2.078 173.407 175.328 0.262 0.000 1.138 119 H CA -0.764 55.446 56.048 0.269 0.000 1.273 119 H CB 1.816 31.641 29.762 0.104 0.000 1.926 119 H HN 0.151 nan 8.280 nan 0.000 0.524 120 F N 4.633 124.266 119.950 -0.529 0.000 2.371 120 F HA 0.227 4.754 4.527 0.000 0.000 0.363 120 F C 0.510 175.837 175.800 -0.788 0.000 1.122 120 F CA -0.147 57.502 58.000 -0.585 0.000 1.129 120 F CB 0.915 39.272 39.000 -1.071 0.000 1.173 120 F HN 0.777 nan 8.300 nan 0.000 0.489 121 D N 3.543 123.517 120.400 -0.710 0.000 2.197 121 D HA 0.349 4.989 4.640 0.000 0.000 0.212 121 D C -0.082 176.069 176.300 -0.248 0.000 0.963 121 D CA 1.251 55.049 54.000 -0.337 0.000 0.864 121 D CB 0.449 41.176 40.800 -0.122 0.000 1.009 121 D HN 0.599 nan 8.370 nan 0.000 0.479 122 A N -1.264 121.275 122.820 -0.468 0.000 2.515 122 A HA 0.579 4.899 4.320 0.000 0.000 0.292 122 A C -1.540 175.906 177.584 -0.231 0.000 1.065 122 A CA -0.262 51.658 52.037 -0.195 0.000 0.641 122 A CB 0.763 19.710 19.000 -0.090 0.000 1.306 122 A HN 0.181 nan 8.150 nan 0.000 0.441 123 S N -0.395 115.320 115.700 0.025 0.000 2.594 123 S HA 0.798 5.269 4.470 0.000 0.000 0.296 123 S C -0.310 174.332 174.600 0.069 0.000 1.124 123 S CA 0.026 58.278 58.200 0.086 0.000 1.011 123 S CB 0.740 64.073 63.200 0.221 0.000 1.016 123 S HN 2.252 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.961 119.914 0.079 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.349 62.300 0.082 0.000 1.235 124 V CB 0.000 31.843 31.823 0.033 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556