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 3euy_1_B DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTXXX 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 0.000 176.612 176.600 0.020 0.000 0.988 1 K CA 0.000 56.297 56.287 0.016 0.000 0.838 1 K CB 0.000 32.509 32.500 0.016 0.000 1.064 2 E N 3.303 123.515 120.200 0.022 0.000 2.415 2 E HA 0.047 4.398 4.350 0.001 0.000 0.260 2 E C -0.233 176.388 176.600 0.034 0.000 1.016 2 E CA 0.090 56.506 56.400 0.027 0.000 0.924 2 E CB 0.481 30.197 29.700 0.026 0.000 0.961 2 E HN 0.632 nan 8.360 nan 0.000 0.459 3 T N 1.642 116.219 114.554 0.038 0.000 2.855 3 T HA 0.188 4.538 4.350 0.001 0.000 0.314 3 T C 1.268 176.004 174.700 0.059 0.000 1.077 3 T CA -0.156 61.969 62.100 0.043 0.000 1.095 3 T CB 1.493 70.385 68.868 0.040 0.000 0.987 3 T HN 0.510 nan 8.240 nan 0.000 0.546 4 A N 1.786 124.643 122.820 0.062 0.000 1.933 4 A HA 0.164 4.485 4.320 0.001 0.000 0.218 4 A C 2.655 180.310 177.584 0.119 0.000 1.175 4 A CA 1.731 53.821 52.037 0.088 0.000 0.628 4 A CB -1.476 17.567 19.000 0.071 0.000 0.814 4 A HN 1.247 nan 8.150 nan 0.000 0.444 5 A N -0.160 122.710 122.820 0.084 0.000 1.902 5 A HA 0.176 4.496 4.320 0.001 0.000 0.217 5 A C 2.488 180.165 177.584 0.154 0.000 1.181 5 A CA 2.010 54.104 52.037 0.095 0.000 0.623 5 A CB -0.944 18.082 19.000 0.042 0.000 0.818 5 A HN 1.031 nan 8.150 nan 0.000 0.443 6 A N -0.300 122.585 122.820 0.109 0.000 1.930 6 A HA -0.123 4.197 4.320 0.001 0.000 0.217 6 A C 2.115 179.759 177.584 0.099 0.000 1.175 6 A CA 1.894 53.988 52.037 0.095 0.000 0.627 6 A CB -0.418 18.618 19.000 0.060 0.000 0.815 6 A HN 0.556 nan 8.150 nan 0.000 0.443 7 K N -1.367 119.096 120.400 0.105 0.000 2.057 7 K HA -0.165 4.155 4.320 0.001 0.000 0.207 7 K C 1.782 178.440 176.600 0.095 0.000 1.049 7 K CA 1.648 57.982 56.287 0.079 0.000 0.931 7 K CB -0.343 32.209 32.500 0.087 0.000 0.714 7 K HN 0.405 nan 8.250 nan 0.000 0.440 8 F N 2.181 122.169 119.950 0.062 0.000 2.102 8 F HA -0.171 4.356 4.527 0.001 0.000 0.298 8 F C 1.858 177.711 175.800 0.089 0.000 1.105 8 F CA 1.768 59.848 58.000 0.133 0.000 1.239 8 F CB -0.036 39.048 39.000 0.141 0.000 0.991 8 F HN 0.127 nan 8.300 nan 0.000 0.474 9 E N -0.089 120.229 120.200 0.197 0.000 2.077 9 E HA -0.270 4.081 4.350 0.001 0.000 0.193 9 E C 2.332 178.914 176.600 -0.030 0.000 0.989 9 E CA 1.246 57.698 56.400 0.087 0.000 0.800 9 E CB -0.299 29.488 29.700 0.145 0.000 0.746 9 E HN 0.419 nan 8.360 nan 0.000 0.452 10 R N 0.995 121.474 120.500 -0.035 0.000 2.075 10 R HA -0.152 4.189 4.340 0.001 0.000 0.232 10 R C 2.094 178.320 176.300 -0.124 0.000 1.126 10 R CA 1.507 57.577 56.100 -0.051 0.000 0.963 10 R CB 0.078 30.356 30.300 -0.036 0.000 0.858 10 R HN 0.175 nan 8.270 nan 0.000 0.435 11 Q N -1.460 118.143 119.800 -0.328 0.000 2.269 11 Q HA -0.057 4.283 4.340 0.001 0.000 0.201 11 Q C 0.866 176.208 176.000 -1.096 0.000 0.946 11 Q CA 0.799 56.191 55.803 -0.686 0.000 0.877 11 Q CB 0.475 28.648 28.738 -0.941 0.000 0.963 11 Q HN 0.583 nan 8.270 nan 0.000 0.472 12 H N -2.031 116.705 119.070 -0.557 0.000 3.360 12 H HA 0.259 4.815 4.556 0.001 0.000 0.262 12 H C 0.063 175.189 175.328 -0.337 0.000 1.149 12 H CA -0.004 55.613 56.048 -0.717 0.000 1.181 12 H CB 0.926 30.020 29.762 -1.113 0.000 1.564 12 H HN 0.087 nan 8.280 nan 0.000 0.565 13 M N 1.396 120.956 119.600 -0.067 0.000 2.238 13 M HA 0.241 4.722 4.480 0.001 0.000 0.350 13 M C -0.656 175.722 176.300 0.129 0.000 1.138 13 M CA -0.162 55.169 55.300 0.051 0.000 1.040 13 M CB 1.644 34.283 32.600 0.066 0.000 1.639 13 M HN -0.001 nan 8.290 nan 0.000 0.451 14 D N 0.826 121.311 120.400 0.142 0.000 2.668 14 D HA 0.271 4.911 4.640 0.001 0.000 0.247 14 D C 0.068 176.496 176.300 0.213 0.000 1.268 14 D CA 0.015 54.106 54.000 0.152 0.000 0.842 14 D CB 0.768 41.660 40.800 0.152 0.000 1.399 14 D HN 0.424 nan 8.370 nan 0.000 0.530 15 S N -0.433 115.349 115.700 0.136 0.000 2.515 15 S HA -0.124 4.346 4.470 0.001 0.000 0.231 15 S C 2.139 176.792 174.600 0.089 0.000 0.987 15 S CA 0.807 59.081 58.200 0.122 0.000 0.936 15 S CB -0.047 63.206 63.200 0.087 0.000 0.766 15 S HN 0.611 nan 8.310 nan 0.000 0.528 16 S N 1.931 117.674 115.700 0.071 0.000 2.389 16 S HA -0.157 4.314 4.470 0.001 0.000 0.229 16 S C 1.116 175.718 174.600 0.002 0.000 1.048 16 S CA 1.416 59.635 58.200 0.031 0.000 1.117 16 S CB -0.990 62.222 63.200 0.020 0.000 1.020 16 S HN 0.440 nan 8.310 nan 0.000 0.430 23 S N 3.457 119.189 115.700 0.054 0.000 2.515 23 S HA -0.007 4.464 4.470 0.001 0.000 0.231 23 S C 1.040 175.694 174.600 0.089 0.000 0.987 23 S CA 1.223 59.463 58.200 0.066 0.000 0.936 23 S CB -0.421 62.806 63.200 0.045 0.000 0.766 23 S HN 0.650 nan 8.310 nan 0.000 0.528 24 N N 0.002 118.752 118.700 0.084 0.000 2.270 24 N HA 0.151 4.891 4.740 0.001 0.000 0.198 24 N C 0.810 176.363 175.510 0.071 0.000 1.117 24 N CA -0.349 52.743 53.050 0.070 0.000 0.845 24 N CB -0.429 38.080 38.487 0.037 0.000 0.980 24 N HN 0.501 nan 8.380 nan 0.000 0.486 25 Y N 0.366 120.653 120.300 -0.022 0.000 2.053 25 Y HA -0.359 4.191 4.550 0.001 0.000 0.277 25 Y C 2.165 178.016 175.900 -0.081 0.000 1.159 25 Y CA 2.015 60.079 58.100 -0.061 0.000 1.125 25 Y CB -0.661 37.765 38.460 -0.057 0.000 0.969 25 Y HN 0.164 nan 8.280 nan 0.000 0.492 26 c N 0.947 119.583 118.600 0.060 0.000 2.413 26 c HA -0.219 4.351 4.570 0.001 0.000 0.276 26 c C 2.518 176.500 174.090 -0.181 0.000 1.248 26 c CA 1.383 57.662 56.329 -0.083 0.000 1.742 26 c CB -1.485 41.071 42.510 0.076 0.000 2.017 26 c HN 0.651 nan 8.230 nan 0.000 0.481 27 N N 0.681 119.382 118.700 0.002 0.000 2.104 27 N HA -0.151 4.589 4.740 0.001 0.000 0.190 27 N C 1.808 177.289 175.510 -0.048 0.000 1.024 27 N CA 1.431 54.525 53.050 0.074 0.000 0.853 27 N CB -0.469 38.077 38.487 0.098 0.000 1.008 27 N HN 0.688 nan 8.380 nan 0.000 0.424 28 Q N -0.608 119.107 119.800 -0.142 0.000 2.062 28 Q HA 0.099 4.439 4.340 0.001 0.000 0.196 28 Q C 1.911 177.744 176.000 -0.279 0.000 0.967 28 Q CA 0.713 56.405 55.803 -0.184 0.000 0.832 28 Q CB -0.013 28.608 28.738 -0.195 0.000 0.899 28 Q HN 0.264 nan 8.270 nan 0.000 0.442 29 M N 0.112 119.422 119.600 -0.482 0.000 2.117 29 M HA -0.091 4.390 4.480 0.001 0.000 0.262 29 M C 2.091 178.208 176.300 -0.305 0.000 1.065 29 M CA 1.330 56.274 55.300 -0.594 0.000 1.114 29 M CB -0.620 31.255 32.600 -1.208 0.000 1.361 29 M HN 0.296 nan 8.290 nan 0.000 0.408 30 M N -0.215 119.241 119.600 -0.240 0.000 2.159 30 M HA -0.170 4.310 4.480 0.001 0.000 0.263 30 M C 2.052 178.309 176.300 -0.071 0.000 1.063 30 M CA 1.440 56.647 55.300 -0.155 0.000 1.110 30 M CB -1.353 30.991 32.600 -0.425 0.000 1.374 30 M HN 0.136 nan 8.290 nan 0.000 0.411 31 K N 1.218 121.574 120.400 -0.073 0.000 2.001 31 K HA -0.071 4.249 4.320 0.001 0.000 0.208 31 K C 2.046 178.617 176.600 -0.048 0.000 1.048 31 K CA 2.162 58.431 56.287 -0.029 0.000 0.932 31 K CB -0.487 31.996 32.500 -0.029 0.000 0.715 31 K HN 0.334 nan 8.250 nan 0.000 0.437 32 S N 0.014 115.658 115.700 -0.092 0.000 2.419 32 S HA -0.065 4.406 4.470 0.001 0.000 0.233 32 S C 1.497 176.055 174.600 -0.070 0.000 1.016 32 S CA 0.578 58.724 58.200 -0.090 0.000 0.974 32 S CB -0.277 62.844 63.200 -0.133 0.000 0.786 32 S HN 0.186 nan 8.310 nan 0.000 0.492 33 R N 1.611 122.073 120.500 -0.063 0.000 2.356 33 R HA 0.261 4.601 4.340 0.001 0.000 0.234 33 R C -0.234 176.052 176.300 -0.024 0.000 0.929 33 R CA -0.052 56.031 56.100 -0.028 0.000 1.084 33 R CB -1.177 29.142 30.300 0.032 0.000 1.105 33 R HN 0.414 nan 8.270 nan 0.000 0.515 34 N N 0.615 119.304 118.700 -0.018 0.000 2.740 34 N HA -0.173 4.568 4.740 0.001 0.000 0.248 34 N C 0.071 175.580 175.510 -0.001 0.000 1.062 34 N CA 0.596 53.644 53.050 -0.004 0.000 0.704 34 N CB -1.540 36.944 38.487 -0.005 0.000 0.968 34 N HN 0.312 nan 8.380 nan 0.000 0.547 35 L N -0.850 120.374 121.223 0.002 0.000 2.728 35 L HA 0.175 4.515 4.340 0.001 0.000 0.238 35 L C 1.402 178.310 176.870 0.064 0.000 1.143 35 L CA 0.824 55.666 54.840 0.004 0.000 0.937 35 L CB 0.254 42.288 42.059 -0.040 0.000 1.225 35 L HN 0.311 nan 8.230 nan 0.000 0.507 36 T N -5.493 109.118 114.554 0.095 0.000 3.275 36 T HA 0.101 4.452 4.350 0.001 0.000 0.298 36 T C 1.209 176.038 174.700 0.216 0.000 0.988 36 T CA -0.402 61.805 62.100 0.178 0.000 0.936 36 T CB 0.503 69.499 68.868 0.214 0.000 1.159 36 T HN 0.037 nan 8.240 nan 0.000 0.519 37 K N 1.643 122.121 120.400 0.130 0.000 1.965 37 K HA -0.153 4.168 4.320 0.001 0.000 0.218 37 K C 1.199 177.894 176.600 0.158 0.000 1.048 37 K CA 2.299 58.666 56.287 0.133 0.000 0.960 37 K CB -0.104 32.433 32.500 0.061 0.000 0.732 37 K HN 0.188 nan 8.250 nan 0.000 0.444 38 D N -0.125 120.269 120.400 -0.009 0.000 2.240 38 D HA -0.010 4.630 4.640 0.001 0.000 0.206 38 D C 0.541 176.483 176.300 -0.598 0.000 0.963 38 D CA 0.634 54.525 54.000 -0.182 0.000 0.863 38 D CB 0.306 41.036 40.800 -0.117 0.000 0.973 38 D HN 0.359 nan 8.370 nan 0.000 0.501 39 R N -1.079 119.184 120.500 -0.395 0.000 2.752 39 R HA 0.494 4.834 4.340 0.001 0.000 0.271 39 R C -1.385 174.873 176.300 -0.069 0.000 1.026 39 R CA -0.751 55.098 56.100 -0.419 0.000 0.901 39 R CB 0.594 30.744 30.300 -0.250 0.000 1.243 39 R HN -0.164 nan 8.270 nan 0.000 0.463 40 c N 1.655 120.269 118.600 0.024 0.000 2.373 40 c HA 0.296 4.866 4.570 0.001 0.000 0.354 40 c C 0.463 174.625 174.090 0.121 0.000 1.249 40 c CA -0.444 55.968 56.329 0.139 0.000 1.784 40 c CB -0.208 42.353 42.510 0.084 0.000 2.408 40 c HN 0.712 nan 8.230 nan 0.000 0.542 41 K N 4.669 125.173 120.400 0.174 0.000 2.382 41 K HA 0.070 4.391 4.320 0.001 0.000 0.286 41 K C -1.552 175.176 176.600 0.214 0.000 1.062 41 K CA -0.772 55.592 56.287 0.128 0.000 1.000 41 K CB 0.655 33.196 32.500 0.070 0.000 0.954 41 K HN 0.373 nan 8.250 nan 0.000 0.470 42 P HA -0.183 nan 4.420 nan 0.000 0.215 42 P C -0.535 176.872 177.300 0.177 0.000 1.157 42 P CA 0.843 64.013 63.100 0.116 0.000 0.874 42 P CB 0.276 32.011 31.700 0.058 0.000 0.790 43 V N -1.257 118.733 119.914 0.127 0.000 2.760 43 V HA 0.550 4.671 4.120 0.001 0.000 0.309 43 V C -0.561 175.540 176.094 0.012 0.000 1.077 43 V CA -0.582 61.774 62.300 0.093 0.000 0.910 43 V CB 1.997 33.860 31.823 0.067 0.000 1.008 43 V HN -0.035 nan 8.190 nan 0.000 0.424 44 N N 0.979 119.642 118.700 -0.061 0.000 2.710 44 N HA 0.676 5.416 4.740 0.001 0.000 0.257 44 N C -1.423 173.892 175.510 -0.325 0.000 1.327 44 N CA -0.283 52.627 53.050 -0.232 0.000 0.861 44 N CB 2.615 40.876 38.487 -0.377 0.000 1.532 44 N HN 0.661 nan 8.380 nan 0.000 0.499 45 T N 1.558 115.787 114.554 -0.543 0.000 2.881 45 T HA 0.549 4.899 4.350 0.001 0.000 0.290 45 T C -1.284 172.951 174.700 -0.774 0.000 1.000 45 T CA -0.250 61.493 62.100 -0.595 0.000 0.978 45 T CB 0.354 68.739 68.868 -0.804 0.000 0.997 45 T HN 0.254 nan 8.240 nan 0.000 0.443 46 F N 1.541 121.315 119.950 -0.294 0.000 2.469 46 F HA 0.626 5.154 4.527 0.001 0.000 0.332 46 F C 0.062 175.574 175.800 -0.479 0.000 1.103 46 F CA -0.962 56.857 58.000 -0.303 0.000 0.979 46 F CB 1.524 40.462 39.000 -0.103 0.000 1.137 46 F HN 0.187 nan 8.300 nan 0.000 0.463 47 V N 3.472 123.251 119.914 -0.225 0.000 2.435 47 V HA 0.225 4.346 4.120 0.001 0.000 0.290 47 V C 0.294 176.235 176.094 -0.256 0.000 1.030 47 V CA -0.639 61.520 62.300 -0.235 0.000 0.881 47 V CB 1.317 33.133 31.823 -0.011 0.000 0.983 47 V HN 0.750 nan 8.190 nan 0.000 0.445 48 H N 1.189 120.300 119.070 0.069 0.000 2.586 48 H HA 0.290 4.847 4.556 0.001 0.000 0.273 48 H C 0.584 175.938 175.328 0.043 0.000 0.997 48 H CA -0.193 55.881 56.048 0.044 0.000 1.177 48 H CB 0.596 30.359 29.762 0.001 0.000 1.471 48 H HN 0.588 nan 8.280 nan 0.000 0.538 49 E N 1.457 121.729 120.200 0.122 0.000 2.376 49 E HA 0.095 4.446 4.350 0.001 0.000 0.254 49 E C 0.698 177.353 176.600 0.091 0.000 1.213 49 E CA -0.231 56.227 56.400 0.097 0.000 0.945 49 E CB 0.916 30.664 29.700 0.081 0.000 1.057 49 E HN 0.228 nan 8.360 nan 0.000 0.479 50 S N 0.146 115.891 115.700 0.074 0.000 2.579 50 S HA -0.014 4.456 4.470 0.001 0.000 0.275 50 S C 1.131 175.776 174.600 0.075 0.000 1.345 50 S CA -0.624 57.616 58.200 0.068 0.000 1.031 50 S CB 0.576 63.807 63.200 0.052 0.000 0.892 50 S HN 0.474 nan 8.310 nan 0.000 0.529 51 L N 2.232 123.500 121.223 0.076 0.000 2.079 51 L HA 0.025 4.365 4.340 0.001 0.000 0.210 51 L C 2.555 179.462 176.870 0.062 0.000 1.081 51 L CA 2.288 57.179 54.840 0.086 0.000 0.752 51 L CB -1.647 40.461 42.059 0.080 0.000 0.896 51 L HN 0.959 nan 8.230 nan 0.000 0.433 52 A N -0.839 122.009 122.820 0.046 0.000 1.877 52 A HA -0.222 4.098 4.320 0.001 0.000 0.216 52 A C 2.000 179.598 177.584 0.025 0.000 1.186 52 A CA 1.908 53.962 52.037 0.029 0.000 0.620 52 A CB -0.820 18.196 19.000 0.027 0.000 0.822 52 A HN 0.495 nan 8.150 nan 0.000 0.443 53 D N -0.459 119.963 120.400 0.036 0.000 2.144 53 D HA -0.082 4.559 4.640 0.001 0.000 0.199 53 D C 2.025 178.343 176.300 0.029 0.000 0.984 53 D CA 1.326 55.347 54.000 0.034 0.000 0.834 53 D CB -0.306 40.522 40.800 0.046 0.000 0.955 53 D HN 0.225 nan 8.370 nan 0.000 0.465 54 V N 0.615 120.561 119.914 0.052 0.000 2.379 54 V HA -0.206 3.915 4.120 0.001 0.000 0.245 54 V C 2.343 178.431 176.094 -0.009 0.000 1.044 54 V CA 1.421 63.758 62.300 0.063 0.000 1.036 54 V CB -0.502 31.417 31.823 0.160 0.000 0.664 54 V HN 0.188 nan 8.190 nan 0.000 0.453 55 Q N -0.052 119.738 119.800 -0.016 0.000 2.226 55 Q HA -0.120 4.221 4.340 0.001 0.000 0.204 55 Q C 2.304 178.243 176.000 -0.102 0.000 0.975 55 Q CA 1.494 57.252 55.803 -0.076 0.000 0.866 55 Q CB -0.352 28.361 28.738 -0.042 0.000 0.915 55 Q HN 0.677 nan 8.270 nan 0.000 0.440 56 A N 0.238 123.018 122.820 -0.066 0.000 2.121 56 A HA -0.074 4.247 4.320 0.001 0.000 0.218 56 A C 2.176 179.680 177.584 -0.134 0.000 1.154 56 A CA 0.685 52.676 52.037 -0.076 0.000 0.679 56 A CB -0.283 18.698 19.000 -0.032 0.000 0.795 56 A HN 0.198 nan 8.150 nan 0.000 0.458 57 V N -0.859 118.969 119.914 -0.142 0.000 2.594 57 V HA -0.301 3.819 4.120 0.001 0.000 0.253 57 V C 2.304 178.226 176.094 -0.286 0.000 1.069 57 V CA 1.810 64.001 62.300 -0.181 0.000 1.082 57 V CB -1.112 30.643 31.823 -0.114 0.000 0.680 57 V HN 0.717 nan 8.190 nan 0.000 0.469 58 c N -0.277 118.093 118.600 -0.383 0.000 2.443 58 c HA -0.034 4.536 4.570 0.001 0.000 0.290 58 c C 2.406 176.063 174.090 -0.721 0.000 1.476 58 c CA 0.956 56.846 56.329 -0.731 0.000 1.772 58 c CB -1.349 40.801 42.510 -0.599 0.000 1.714 58 c HN 0.538 nan 8.230 nan 0.000 0.562 59 S N -0.537 114.945 115.700 -0.364 0.000 2.593 59 S HA 0.122 4.593 4.470 0.001 0.000 0.236 59 S C 0.851 175.360 174.600 -0.152 0.000 0.991 59 S CA -0.103 57.980 58.200 -0.196 0.000 0.963 59 S CB 0.205 63.350 63.200 -0.092 0.000 0.865 59 S HN 0.690 nan 8.310 nan 0.000 0.488 60 Q N 1.208 120.854 119.800 -0.256 0.000 3.065 60 Q HA 0.350 4.691 4.340 0.001 0.000 0.207 60 Q C 0.028 175.924 176.000 -0.172 0.000 1.165 60 Q CA -0.652 54.828 55.803 -0.537 0.000 0.371 60 Q CB 0.277 28.398 28.738 -1.028 0.000 5.665 60 Q HN 0.029 nan 8.270 nan 0.000 0.313 61 K N 2.463 122.717 120.400 -0.243 0.000 2.338 61 K HA 0.044 4.365 4.320 0.001 0.000 0.290 61 K C -0.569 176.060 176.600 0.047 0.000 1.069 61 K CA 0.050 56.389 56.287 0.088 0.000 0.941 61 K CB 0.034 32.626 32.500 0.154 0.000 1.023 61 K HN 0.363 nan 8.250 nan 0.000 0.477 62 N N 3.735 122.442 118.700 0.012 0.000 2.475 62 N HA 0.085 4.826 4.740 0.001 0.000 0.267 62 N C -0.707 174.666 175.510 -0.229 0.000 1.169 62 N CA -0.303 52.558 53.050 -0.315 0.000 0.947 62 N CB 0.696 39.049 38.487 -0.224 0.000 1.061 62 N HN 0.335 nan 8.380 nan 0.000 0.466 63 V N 0.211 119.945 119.914 -0.300 0.000 3.181 63 V HA 0.809 4.930 4.120 0.001 0.000 0.308 63 V C -0.260 175.723 176.094 -0.185 0.000 1.214 63 V CA -1.194 60.998 62.300 -0.180 0.000 1.053 63 V CB 0.946 32.691 31.823 -0.130 0.000 1.069 63 V HN 0.686 nan 8.190 nan 0.000 0.441 64 A N 0.475 123.222 122.820 -0.121 0.000 2.351 64 A HA 0.641 4.961 4.320 0.001 0.000 0.257 64 A C 0.352 177.882 177.584 -0.090 0.000 1.087 64 A CA -0.074 51.903 52.037 -0.100 0.000 0.798 64 A CB 0.079 19.038 19.000 -0.068 0.000 1.033 64 A HN 1.211 nan 8.150 nan 0.000 0.488 65 c N 0.832 119.387 118.600 -0.075 0.000 2.422 65 c HA 0.335 4.905 4.570 0.001 0.000 0.364 65 c C 2.190 176.260 174.090 -0.033 0.000 1.251 65 c CA -0.467 55.832 56.329 -0.050 0.000 2.441 65 c CB 0.913 43.397 42.510 -0.044 0.000 2.393 65 c HN 1.100 nan 8.230 nan 0.000 0.606 66 K N 1.446 121.840 120.400 -0.010 0.000 2.147 66 K HA -0.168 4.153 4.320 0.001 0.000 0.205 66 K C 1.395 177.988 176.600 -0.011 0.000 1.049 66 K CA 2.122 58.408 56.287 -0.002 0.000 0.936 66 K CB -0.169 32.347 32.500 0.027 0.000 0.722 66 K HN 0.827 nan 8.250 nan 0.000 0.446 67 N N -0.609 118.076 118.700 -0.025 0.000 2.449 67 N HA 0.012 4.752 4.740 0.001 0.000 0.191 67 N C 0.934 176.423 175.510 -0.035 0.000 1.161 67 N CA 1.005 54.034 53.050 -0.036 0.000 0.863 67 N CB 0.423 38.872 38.487 -0.063 0.000 0.980 67 N HN 0.358 nan 8.380 nan 0.000 0.458 68 G N -0.975 107.804 108.800 -0.034 0.000 2.217 68 G HA2 -0.298 3.662 3.960 0.001 0.000 0.246 68 G HA3 -0.298 3.662 3.960 0.001 0.000 0.246 68 G C -0.122 174.755 174.900 -0.038 0.000 0.990 68 G CA 0.165 45.245 45.100 -0.033 0.000 0.627 68 G HN 0.504 nan 8.290 nan 0.000 0.522 69 Q N 0.201 119.974 119.800 -0.044 0.000 2.443 69 Q HA 0.480 4.820 4.340 0.001 0.000 0.232 69 Q C 1.306 177.273 176.000 -0.056 0.000 1.026 69 Q CA 0.706 56.483 55.803 -0.043 0.000 0.924 69 Q CB 0.557 29.269 28.738 -0.042 0.000 1.256 69 Q HN 0.496 nan 8.270 nan 0.000 0.519 70 T N -2.400 112.122 114.554 -0.054 0.000 3.215 70 T HA 0.079 4.429 4.350 0.001 0.000 0.271 70 T C 0.259 174.890 174.700 -0.115 0.000 1.012 70 T CA -0.510 61.539 62.100 -0.085 0.000 0.899 70 T CB -0.228 68.602 68.868 -0.064 0.000 1.089 70 T HN 0.617 nan 8.240 nan 0.000 0.552 71 N N 0.375 119.028 118.700 -0.079 0.000 2.380 71 N HA 0.172 4.912 4.740 0.001 0.000 0.255 71 N C -0.503 174.948 175.510 -0.099 0.000 1.158 71 N CA -0.433 52.604 53.050 -0.022 0.000 0.878 71 N CB -0.559 37.997 38.487 0.114 0.000 1.138 71 N HN 0.265 nan 8.380 nan 0.000 0.509 72 c N 0.728 119.157 118.600 -0.284 0.000 2.366 72 c HA 0.591 5.162 4.570 0.001 0.000 0.345 72 c C -0.749 173.040 174.090 -0.501 0.000 1.209 72 c CA -0.309 55.884 56.329 -0.227 0.000 2.050 72 c CB -0.278 42.144 42.510 -0.145 0.000 2.359 72 c HN 0.419 nan 8.230 nan 0.000 0.527 73 Y N 0.986 121.214 120.300 -0.120 0.000 2.457 73 Y HA 0.447 4.998 4.550 0.001 0.000 0.343 73 Y C -0.021 175.788 175.900 -0.150 0.000 0.994 73 Y CA -0.466 57.557 58.100 -0.127 0.000 1.031 73 Y CB 1.092 39.467 38.460 -0.142 0.000 1.246 73 Y HN 0.576 nan 8.280 nan 0.000 0.449 74 Q N 2.294 122.086 119.800 -0.014 0.000 2.271 74 Q HA 0.448 4.788 4.340 0.001 0.000 0.258 74 Q C -0.503 175.457 176.000 -0.067 0.000 0.936 74 Q CA -0.758 55.016 55.803 -0.049 0.000 0.909 74 Q CB 1.375 30.075 28.738 -0.063 0.000 1.253 74 Q HN 0.840 nan 8.270 nan 0.000 0.440 75 S N 3.295 118.987 115.700 -0.013 0.000 2.549 75 S HA 0.047 4.517 4.470 0.001 0.000 0.283 75 S C 0.514 175.205 174.600 0.152 0.000 1.320 75 S CA -0.376 57.829 58.200 0.008 0.000 1.058 75 S CB 0.318 63.568 63.200 0.083 0.000 0.882 75 S HN 0.630 nan 8.310 nan 0.000 0.498 76 Y N 2.365 122.740 120.300 0.124 0.000 2.242 76 Y HA 0.049 4.599 4.550 0.001 0.000 0.291 76 Y C 1.646 177.698 175.900 0.253 0.000 1.137 76 Y CA 0.219 58.391 58.100 0.120 0.000 1.181 76 Y CB -0.818 37.688 38.460 0.076 0.000 0.989 76 Y HN 0.592 nan 8.280 nan 0.000 0.527 77 S N -0.388 115.527 115.700 0.359 0.000 2.654 77 S HA 0.359 4.829 4.470 0.001 0.000 0.283 77 S C 0.228 174.843 174.600 0.024 0.000 1.180 77 S CA -0.716 57.605 58.200 0.202 0.000 1.021 77 S CB 1.325 64.597 63.200 0.121 0.000 1.018 77 S HN 0.302 nan 8.310 nan 0.000 0.532 78 T N 0.214 114.628 114.554 -0.233 0.000 2.913 78 T HA 0.584 4.935 4.350 0.001 0.000 0.297 78 T C -0.194 174.445 174.700 -0.102 0.000 1.029 78 T CA -0.494 61.395 62.100 -0.353 0.000 1.104 78 T CB -0.015 68.652 68.868 -0.334 0.000 0.964 78 T HN 0.482 nan 8.240 nan 0.000 0.532 79 M N 1.699 121.267 119.600 -0.052 0.000 2.644 79 M HA 0.388 4.869 4.480 0.001 0.000 0.304 79 M C 0.182 176.497 176.300 0.025 0.000 1.215 79 M CA -0.962 54.345 55.300 0.012 0.000 0.871 79 M CB 2.522 35.151 32.600 0.047 0.000 1.740 79 M HN 0.705 nan 8.290 nan 0.000 0.464 80 S N 3.108 118.840 115.700 0.054 0.000 2.455 80 S HA 0.531 5.002 4.470 0.001 0.000 0.278 80 S C -0.562 174.093 174.600 0.093 0.000 1.216 80 S CA -0.578 57.680 58.200 0.096 0.000 1.055 80 S CB -0.455 62.827 63.200 0.136 0.000 0.939 80 S HN 0.557 nan 8.310 nan 0.000 0.494 81 I N 1.774 122.383 120.570 0.066 0.000 3.239 81 I HA 0.749 4.920 4.170 0.001 0.000 0.314 81 I C -0.892 175.243 176.117 0.030 0.000 1.126 81 I CA -0.874 60.391 61.300 -0.059 0.000 0.973 81 I CB 2.414 40.400 38.000 -0.023 0.000 1.252 81 I HN 0.307 nan 8.210 nan 0.000 0.463 82 T N 1.225 115.777 114.554 -0.003 0.000 2.937 82 T HA 0.318 4.669 4.350 0.001 0.000 0.297 82 T C -1.280 173.475 174.700 0.090 0.000 0.991 82 T CA -0.430 61.733 62.100 0.104 0.000 0.990 82 T CB 1.127 70.111 68.868 0.193 0.000 0.991 82 T HN 0.502 nan 8.240 nan 0.000 0.440 83 D N 2.192 122.635 120.400 0.073 0.000 2.280 83 D HA 0.323 4.964 4.640 0.001 0.000 0.243 83 D C -0.355 176.007 176.300 0.103 0.000 1.129 83 D CA -0.109 53.923 54.000 0.054 0.000 0.848 83 D CB 1.126 41.956 40.800 0.051 0.000 1.107 83 D HN 0.483 nan 8.370 nan 0.000 0.471 84 c N 3.205 121.858 118.600 0.088 0.000 2.303 84 c HA 0.563 5.133 4.570 0.001 0.000 0.326 84 c C 0.552 174.752 174.090 0.182 0.000 1.285 84 c CA -0.759 55.650 56.329 0.132 0.000 1.675 84 c CB 0.327 42.854 42.510 0.028 0.000 2.289 84 c HN 0.537 nan 8.230 nan 0.000 0.512 85 R N 2.200 122.867 120.500 0.280 0.000 2.533 85 R HA 0.300 4.640 4.340 0.001 0.000 0.288 85 R C -0.512 175.926 176.300 0.230 0.000 1.039 85 R CA -0.327 55.919 56.100 0.244 0.000 0.909 85 R CB 1.141 31.517 30.300 0.127 0.000 1.195 85 R HN 0.906 nan 8.270 nan 0.000 0.438 86 E N 2.285 122.539 120.200 0.090 0.000 2.442 86 E HA -0.022 4.329 4.350 0.001 0.000 0.262 86 E C -0.143 176.391 176.600 -0.110 0.000 1.004 86 E CA 0.227 56.477 56.400 -0.251 0.000 0.928 86 E CB 0.760 30.287 29.700 -0.289 0.000 0.937 86 E HN 0.647 nan 8.360 nan 0.000 0.446 87 T N 0.762 115.235 114.554 -0.135 0.000 2.732 87 T HA 0.245 4.595 4.350 0.001 0.000 0.287 87 T C 1.212 175.879 174.700 -0.055 0.000 0.993 87 T CA -0.264 61.800 62.100 -0.060 0.000 0.966 87 T CB 1.176 70.015 68.868 -0.048 0.000 1.047 87 T HN 0.503 nan 8.240 nan 0.000 0.527 88 G N -0.231 108.551 108.800 -0.030 0.000 2.494 88 G HA2 -0.017 3.944 3.960 0.001 0.000 0.216 88 G HA3 -0.017 3.944 3.960 0.001 0.000 0.216 88 G C 1.539 176.424 174.900 -0.026 0.000 1.140 88 G CA 0.529 45.615 45.100 -0.023 0.000 0.801 88 G HN 0.915 nan 8.290 nan 0.000 0.536 89 S N -0.389 115.294 115.700 -0.029 0.000 2.556 89 S HA 0.293 4.764 4.470 0.001 0.000 0.216 89 S C 1.032 175.610 174.600 -0.036 0.000 0.970 89 S CA 0.229 58.413 58.200 -0.026 0.000 0.912 89 S CB 0.143 63.332 63.200 -0.019 0.000 0.790 89 S HN 0.170 nan 8.310 nan 0.000 0.504 90 S N 1.750 117.414 115.700 -0.059 0.000 2.549 90 S HA 0.346 4.817 4.470 0.001 0.000 0.283 90 S C -0.541 174.031 174.600 -0.047 0.000 1.320 90 S CA -0.130 58.022 58.200 -0.080 0.000 1.058 90 S CB 0.157 63.259 63.200 -0.164 0.000 0.882 90 S HN 0.512 nan 8.310 nan 0.000 0.498 91 K N 3.135 123.519 120.400 -0.027 0.000 2.581 91 K HA 0.128 4.449 4.320 0.001 0.000 0.249 91 K C -1.483 175.142 176.600 0.041 0.000 0.966 91 K CA -0.647 55.649 56.287 0.015 0.000 0.811 91 K CB 1.422 33.927 32.500 0.008 0.000 1.223 91 K HN 0.732 nan 8.250 nan 0.000 0.438 92 Y N 5.166 125.448 120.300 -0.030 0.000 2.683 92 Y HA -0.005 4.545 4.550 0.001 0.000 0.340 92 Y C -1.054 174.840 175.900 -0.010 0.000 1.245 92 Y CA -0.558 57.533 58.100 -0.015 0.000 1.485 92 Y CB 0.691 39.147 38.460 -0.008 0.000 1.328 92 Y HN 0.538 nan 8.280 nan 0.000 0.603 93 P HA -0.048 nan 4.420 nan 0.000 0.233 93 P C -0.902 176.180 177.300 -0.363 0.000 1.167 93 P CA 0.826 63.272 63.100 -1.092 0.000 0.770 93 P CB 0.067 31.233 31.700 -0.890 0.000 0.837 94 N N 0.308 118.894 118.700 -0.190 0.000 2.868 94 N HA 0.156 4.896 4.740 0.001 0.000 0.252 94 N C -0.491 174.998 175.510 -0.036 0.000 1.130 94 N CA -0.461 52.539 53.050 -0.084 0.000 1.026 94 N CB -0.133 38.312 38.487 -0.069 0.000 1.335 94 N HN 0.090 nan 8.380 nan 0.000 0.516 95 c N 2.076 120.683 118.600 0.011 0.000 2.566 95 c HA 0.510 5.080 4.570 0.001 0.000 0.393 95 c C 1.083 175.138 174.090 -0.057 0.000 1.309 95 c CA -0.934 55.387 56.329 -0.014 0.000 1.801 95 c CB -1.409 41.179 42.510 0.131 0.000 2.493 95 c HN 0.577 nan 8.230 nan 0.000 0.575 96 A N 3.924 126.618 122.820 -0.210 0.000 2.317 96 A HA 0.826 5.147 4.320 0.001 0.000 0.327 96 A C -1.120 176.262 177.584 -0.338 0.000 1.178 96 A CA -0.297 51.656 52.037 -0.140 0.000 0.817 96 A CB 0.518 19.471 19.000 -0.078 0.000 1.189 96 A HN 0.826 nan 8.150 nan 0.000 0.489 97 Y N 0.376 120.696 120.300 0.034 0.000 2.545 97 Y HA 0.531 5.081 4.550 0.001 0.000 0.348 97 Y C 0.187 176.117 175.900 0.050 0.000 1.002 97 Y CA -0.705 57.422 58.100 0.045 0.000 1.039 97 Y CB 2.252 40.747 38.460 0.058 0.000 1.271 97 Y HN 0.677 nan 8.280 nan 0.000 0.467 98 K N 1.274 121.808 120.400 0.223 0.000 2.213 98 K HA 0.497 4.818 4.320 0.001 0.000 0.270 98 K C -1.153 175.549 176.600 0.170 0.000 1.002 98 K CA -0.365 56.012 56.287 0.149 0.000 0.868 98 K CB 0.999 33.559 32.500 0.099 0.000 1.093 98 K HN 0.720 nan 8.250 nan 0.000 0.454 99 T N 2.897 117.538 114.554 0.146 0.000 2.767 99 T HA 0.268 4.619 4.350 0.001 0.000 0.288 99 T C -0.838 173.919 174.700 0.094 0.000 0.963 99 T CA -0.283 61.906 62.100 0.147 0.000 1.019 99 T CB 1.294 70.262 68.868 0.168 0.000 0.923 99 T HN 0.529 nan 8.240 nan 0.000 0.468 100 T N 4.329 118.934 114.554 0.086 0.000 2.890 100 T HA 0.309 4.659 4.350 0.001 0.000 0.295 100 T C -0.215 174.510 174.700 0.042 0.000 0.993 100 T CA -0.787 61.346 62.100 0.055 0.000 0.979 100 T CB 1.289 70.191 68.868 0.057 0.000 0.967 100 T HN 0.497 nan 8.240 nan 0.000 0.441 101 Q N 1.524 121.334 119.800 0.016 0.000 2.340 101 Q HA 0.730 5.071 4.340 0.001 0.000 0.249 101 Q C -0.267 175.746 176.000 0.021 0.000 0.957 101 Q CA -0.597 55.211 55.803 0.008 0.000 0.882 101 Q CB 1.275 29.997 28.738 -0.026 0.000 1.235 101 Q HN 0.828 nan 8.270 nan 0.000 0.439 102 A N 2.370 125.209 122.820 0.031 0.000 2.601 102 A HA 0.522 4.843 4.320 0.001 0.000 0.291 102 A C -1.608 175.992 177.584 0.027 0.000 1.075 102 A CA -0.906 51.148 52.037 0.027 0.000 0.671 102 A CB 1.520 20.540 19.000 0.034 0.000 1.277 102 A HN 0.726 nan 8.150 nan 0.000 0.417 103 N N 1.220 119.926 118.700 0.011 0.000 2.573 103 N HA 0.456 5.196 4.740 0.001 0.000 0.262 103 N C -1.371 174.116 175.510 -0.037 0.000 1.029 103 N CA -0.195 52.850 53.050 -0.009 0.000 0.882 103 N CB 1.593 40.069 38.487 -0.018 0.000 1.204 103 N HN 0.605 nan 8.380 nan 0.000 0.519 104 K N 0.420 120.797 120.400 -0.038 0.000 2.533 104 K HA 0.400 4.721 4.320 0.001 0.000 0.272 104 K C -0.805 175.755 176.600 -0.068 0.000 0.985 104 K CA -0.792 55.461 56.287 -0.056 0.000 0.876 104 K CB 2.070 34.593 32.500 0.039 0.000 1.452 104 K HN 0.348 nan 8.250 nan 0.000 0.439 105 H N 1.415 120.510 119.070 0.041 0.000 2.629 105 H HA 0.234 4.790 4.556 0.001 0.000 0.357 105 H C 0.084 175.415 175.328 0.005 0.000 1.121 105 H CA 0.059 56.125 56.048 0.029 0.000 1.406 105 H CB 0.674 30.450 29.762 0.024 0.000 1.456 105 H HN 0.484 nan 8.280 nan 0.000 0.579 106 I N -0.082 120.548 120.570 0.100 0.000 2.648 106 I HA 0.537 4.708 4.170 0.001 0.000 0.304 106 I C -0.566 175.456 176.117 -0.159 0.000 1.009 106 I CA -0.984 60.284 61.300 -0.053 0.000 1.114 106 I CB 1.765 39.784 38.000 0.032 0.000 1.293 106 I HN 0.322 nan 8.210 nan 0.000 0.449 107 I N 5.633 125.976 120.570 -0.377 0.000 2.447 107 I HA 0.499 4.670 4.170 0.001 0.000 0.287 107 I C -0.476 175.396 176.117 -0.409 0.000 1.023 107 I CA -0.872 60.252 61.300 -0.293 0.000 1.083 107 I CB 1.944 39.808 38.000 -0.226 0.000 1.245 107 I HN 0.576 nan 8.210 nan 0.000 0.434 108 V N 2.633 122.408 119.914 -0.231 0.000 3.001 108 V HA 0.935 5.055 4.120 0.001 0.000 0.314 108 V C -0.175 175.870 176.094 -0.081 0.000 1.099 108 V CA -0.779 61.405 62.300 -0.194 0.000 0.989 108 V CB 1.806 33.503 31.823 -0.209 0.000 1.040 108 V HN 0.727 nan 8.190 nan 0.000 0.434 109 A N 1.473 124.270 122.820 -0.037 0.000 2.290 109 A HA 0.753 5.073 4.320 0.001 0.000 0.310 109 A C -0.107 177.402 177.584 -0.125 0.000 1.202 109 A CA -0.321 51.712 52.037 -0.007 0.000 0.837 109 A CB 0.373 19.412 19.000 0.064 0.000 1.139 109 A HN 1.151 nan 8.150 nan 0.000 0.509 110 c N 1.290 119.800 118.600 -0.151 0.000 2.411 110 c HA 0.899 5.469 4.570 0.001 0.000 0.330 110 c C 0.169 173.991 174.090 -0.447 0.000 1.224 110 c CA -0.334 55.697 56.329 -0.496 0.000 1.770 110 c CB 0.837 42.766 42.510 -0.969 0.000 2.297 110 c HN 1.014 nan 8.230 nan 0.000 0.507 111 E N 0.357 120.317 120.200 -0.400 0.000 2.416 111 E HA 0.518 4.868 4.350 0.001 0.000 0.280 111 E C -0.256 176.383 176.600 0.065 0.000 1.055 111 E CA 0.271 56.656 56.400 -0.025 0.000 0.825 111 E CB 1.848 31.551 29.700 0.005 0.000 1.312 111 E HN 1.441 nan 8.360 nan 0.000 0.452 112 G N 1.978 110.881 108.800 0.172 0.000 2.782 112 G HA2 -0.252 3.708 3.960 0.001 0.000 0.228 112 G HA3 -0.252 3.708 3.960 0.001 0.000 0.228 112 G C -0.875 174.112 174.900 0.147 0.000 1.372 112 G CA -0.092 45.080 45.100 0.121 0.000 0.862 112 G HN 0.634 nan 8.290 nan 0.000 0.547 113 N N 1.004 119.752 118.700 0.080 0.000 2.483 113 N HA 0.518 5.259 4.740 0.001 0.000 0.267 113 N C -1.699 173.836 175.510 0.042 0.000 0.998 113 N CA -1.132 51.954 53.050 0.061 0.000 0.918 113 N CB 1.281 39.788 38.487 0.034 0.000 1.215 113 N HN 0.704 nan 8.380 nan 0.000 0.500 114 P HA -0.008 nan 4.420 nan 0.000 0.269 114 P C -1.046 176.310 177.300 0.094 0.000 1.215 114 P CA -0.050 63.083 63.100 0.055 0.000 0.780 114 P CB 0.673 32.391 31.700 0.030 0.000 0.898 115 Y N 2.790 123.054 120.300 -0.060 0.000 2.640 115 Y HA 0.301 4.852 4.550 0.001 0.000 0.355 115 Y C 0.259 176.089 175.900 -0.116 0.000 1.088 115 Y CA -0.387 57.663 58.100 -0.084 0.000 1.443 115 Y CB -0.506 37.893 38.460 -0.102 0.000 1.224 115 Y HN 0.238 nan 8.280 nan 0.000 0.516 116 V N 3.845 123.615 119.914 -0.240 0.000 3.141 116 V HA 0.753 4.873 4.120 0.001 0.000 0.312 116 V C -2.926 172.925 176.094 -0.406 0.000 1.157 116 V CA -3.411 58.718 62.300 -0.286 0.000 1.041 116 V CB 2.023 33.756 31.823 -0.151 0.000 1.071 116 V HN 0.393 nan 8.190 nan 0.000 0.441 117 P HA 0.270 nan 4.420 nan 0.000 0.268 117 P C 0.445 177.353 177.300 -0.653 0.000 1.204 117 P CA 0.384 63.039 63.100 -0.741 0.000 0.768 117 P CB 0.954 31.885 31.700 -1.281 0.000 0.842 118 V N -0.541 119.149 119.914 -0.373 0.000 3.485 118 V HA 0.324 4.445 4.120 0.001 0.000 0.280 118 V C 0.204 176.428 176.094 0.215 0.000 1.495 118 V CA 0.434 62.705 62.300 -0.049 0.000 1.018 118 V CB -0.453 31.365 31.823 -0.009 0.000 0.818 118 V HN 0.587 nan 8.190 nan 0.000 0.436 119 H N -0.382 118.725 119.070 0.060 0.000 3.038 119 H HA 0.413 4.969 4.556 0.001 0.000 0.362 119 H C -2.316 173.164 175.328 0.254 0.000 1.167 119 H CA -0.576 55.614 56.048 0.236 0.000 1.197 119 H CB 2.516 32.337 29.762 0.099 0.000 1.840 119 H HN 0.201 nan 8.280 nan 0.000 0.540 120 F N 4.757 124.421 119.950 -0.477 0.000 2.350 120 F HA 0.139 4.666 4.527 0.001 0.000 0.365 120 F C 0.763 176.157 175.800 -0.677 0.000 1.122 120 F CA -0.262 57.442 58.000 -0.494 0.000 1.139 120 F CB 0.655 39.074 39.000 -0.969 0.000 1.220 120 F HN 0.665 nan 8.300 nan 0.000 0.499 121 D N 3.627 123.674 120.400 -0.588 0.000 2.137 121 D HA 0.281 4.921 4.640 0.001 0.000 0.202 121 D C 0.112 176.257 176.300 -0.259 0.000 0.970 121 D CA 1.477 55.324 54.000 -0.255 0.000 0.837 121 D CB 0.383 41.132 40.800 -0.086 0.000 0.981 121 D HN 0.608 nan 8.370 nan 0.000 0.475 122 A N -1.439 121.053 122.820 -0.547 0.000 2.415 122 A HA 0.535 4.856 4.320 0.001 0.000 0.294 122 A C -1.470 175.903 177.584 -0.351 0.000 1.019 122 A CA -0.236 51.637 52.037 -0.272 0.000 0.603 122 A CB 0.457 19.397 19.000 -0.101 0.000 1.382 122 A HN 0.197 nan 8.150 nan 0.000 0.483 123 S N -0.409 115.280 115.700 -0.018 0.000 2.521 123 S HA 0.831 5.301 4.470 0.001 0.000 0.295 123 S C -0.657 173.978 174.600 0.058 0.000 1.098 123 S CA -0.469 57.766 58.200 0.058 0.000 0.999 123 S CB 1.286 64.612 63.200 0.209 0.000 1.034 123 S HN 1.571 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.961 119.914 0.079 0.000 2.409 124 V HA 0.000 4.120 4.120 0.001 0.000 0.244 124 V CA 0.000 62.355 62.300 0.092 0.000 1.235 124 V CB 0.000 31.856 31.823 0.055 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556