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 1h75_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRITIYTRND CVQCHATKRA MENRGFDFEM INVDRVPEAA EALRAQGFRQ DATA SEQUENCE LPVVIAGDLS WSGFRPDMIN RLHPAP 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 0.000 1 M C 0.000 176.285 176.300 -0.026 0.000 0.000 1 M CA 0.000 55.285 55.300 -0.024 0.000 0.000 1 M CB 0.000 32.578 32.600 -0.037 0.000 0.000 2 R N 4.827 125.317 120.500 -0.018 0.000 2.389 2 R HA 0.619 4.944 4.340 -0.026 0.000 0.295 2 R C -1.514 174.774 176.300 -0.020 0.000 1.075 2 R CA -0.045 56.046 56.100 -0.015 0.000 1.005 2 R CB 0.569 30.861 30.300 -0.013 0.000 0.987 2 R HN 0.762 nan 8.270 nan 0.000 0.452 3 I N 3.708 124.276 120.570 -0.004 0.000 2.389 3 I HA 0.220 4.375 4.170 -0.026 0.000 0.288 3 I C -0.434 175.674 176.117 -0.015 0.000 0.999 3 I CA -0.543 60.750 61.300 -0.012 0.000 1.129 3 I CB 2.266 40.292 38.000 0.045 0.000 1.288 3 I HN 0.554 nan 8.210 nan 0.000 0.444 4 T N 7.000 121.486 114.554 -0.113 0.000 2.807 4 T HA 0.601 4.935 4.350 -0.026 0.000 0.279 4 T C -0.183 174.314 174.700 -0.339 0.000 0.993 4 T CA -0.369 61.596 62.100 -0.226 0.000 0.970 4 T CB 1.441 70.116 68.868 -0.322 0.000 0.950 4 T HN 0.268 nan 8.240 nan 0.000 0.441 5 I N 3.374 123.742 120.570 -0.337 0.000 2.355 5 I HA 0.329 4.483 4.170 -0.026 0.000 0.288 5 I C -0.871 175.010 176.117 -0.393 0.000 0.999 5 I CA -0.932 60.176 61.300 -0.320 0.000 1.163 5 I CB 0.987 38.840 38.000 -0.244 0.000 1.316 5 I HN 0.603 nan 8.210 nan 0.000 0.454 6 Y N 4.686 124.883 120.300 -0.171 0.000 2.365 6 Y HA 0.371 4.909 4.550 -0.020 0.000 0.340 6 Y C 0.776 176.612 175.900 -0.107 0.000 1.016 6 Y CA 0.168 58.188 58.100 -0.132 0.000 1.196 6 Y CB 1.407 39.760 38.460 -0.178 0.000 1.167 6 Y HN 0.481 nan 8.280 nan 0.000 0.509 7 T N 3.845 118.419 114.554 0.033 0.000 2.831 7 T HA 0.708 5.042 4.350 -0.026 0.000 0.287 7 T C -1.494 173.225 174.700 0.032 0.000 1.070 7 T CA -0.926 61.185 62.100 0.019 0.000 1.010 7 T CB 1.522 70.387 68.868 -0.005 0.000 1.264 7 T HN 0.726 nan 8.240 nan 0.000 0.532 8 R N 1.480 121.997 120.500 0.028 0.000 2.668 8 R HA 0.449 4.774 4.340 -0.026 0.000 0.272 8 R C -1.042 175.274 176.300 0.027 0.000 1.019 8 R CA -0.700 55.417 56.100 0.028 0.000 0.894 8 R CB 1.144 31.460 30.300 0.027 0.000 1.228 8 R HN 0.640 nan 8.270 nan 0.000 0.460 9 N N 1.571 120.285 118.700 0.024 0.000 2.444 9 N HA 0.036 4.761 4.740 -0.026 0.000 0.255 9 N C -0.299 175.220 175.510 0.015 0.000 1.255 9 N CA 0.903 53.966 53.050 0.022 0.000 0.933 9 N CB 0.706 39.203 38.487 0.017 0.000 1.143 9 N HN 0.905 nan 8.380 nan 0.000 0.453 10 D N -0.854 119.551 120.400 0.007 0.000 3.041 10 D HA -0.205 4.419 4.640 -0.026 0.000 0.220 10 D C -0.847 175.453 176.300 -0.000 0.000 1.157 10 D CA 0.647 54.645 54.000 -0.005 0.000 0.876 10 D CB -1.140 39.658 40.800 -0.004 0.000 1.107 10 D HN 0.512 nan 8.370 nan 0.000 0.422 11 C N 0.589 119.896 119.300 0.012 0.000 2.239 11 C HA 0.605 5.049 4.460 -0.026 0.000 0.323 11 C C 1.981 176.983 174.990 0.019 0.000 1.205 11 C CA -0.495 58.534 59.018 0.019 0.000 1.584 11 C CB -0.130 27.627 27.740 0.029 0.000 2.201 11 C HN 0.227 nan 8.230 nan 0.000 0.475 12 V N 5.295 125.207 119.914 -0.002 0.000 2.343 12 V HA -0.197 3.908 4.120 -0.026 0.000 0.247 12 V C 2.472 178.546 176.094 -0.033 0.000 1.051 12 V CA 1.981 64.267 62.300 -0.025 0.000 1.036 12 V CB -0.813 30.983 31.823 -0.046 0.000 0.654 12 V HN 0.890 nan 8.190 nan 0.000 0.451 13 Q N -1.046 118.749 119.800 -0.009 0.000 2.224 13 Q HA -0.184 4.141 4.340 -0.026 0.000 0.203 13 Q C 2.403 178.421 176.000 0.030 0.000 0.970 13 Q CA 1.825 57.632 55.803 0.007 0.000 0.865 13 Q CB -0.359 28.450 28.738 0.119 0.000 0.922 13 Q HN 0.690 nan 8.270 nan 0.000 0.445 14 C N -0.384 118.938 119.300 0.036 0.000 2.476 14 C HA -0.114 4.330 4.460 -0.026 0.000 0.278 14 C C 2.567 177.558 174.990 0.002 0.000 1.274 14 C CA 0.571 59.605 59.018 0.027 0.000 1.713 14 C CB -1.134 26.623 27.740 0.029 0.000 2.039 14 C HN 0.589 nan 8.230 nan 0.000 0.484 15 H N 1.350 120.378 119.070 -0.071 0.000 2.353 15 H HA -0.110 4.432 4.556 -0.024 0.000 0.300 15 H C 2.271 177.519 175.328 -0.133 0.000 1.090 15 H CA 1.987 57.987 56.048 -0.080 0.000 1.327 15 H CB -0.224 29.493 29.762 -0.074 0.000 1.383 15 H HN 0.403 nan 8.280 nan 0.000 0.508 16 A N 0.106 122.838 122.820 -0.147 0.000 1.908 16 A HA -0.161 4.144 4.320 -0.026 0.000 0.218 16 A C 2.659 180.097 177.584 -0.243 0.000 1.181 16 A CA 2.136 53.914 52.037 -0.432 0.000 0.627 16 A CB -1.029 17.282 19.000 -1.147 0.000 0.818 16 A HN 0.521 nan 8.150 nan 0.000 0.445 17 T N -0.441 114.096 114.554 -0.029 0.000 2.708 17 T HA -0.140 4.194 4.350 -0.026 0.000 0.266 17 T C 1.989 176.632 174.700 -0.095 0.000 1.037 17 T CA 1.666 63.860 62.100 0.157 0.000 1.146 17 T CB -0.181 68.784 68.868 0.162 0.000 0.865 17 T HN 0.650 nan 8.240 nan 0.000 0.435 18 K N 0.875 121.141 120.400 -0.224 0.000 2.026 18 K HA -0.167 4.137 4.320 -0.026 0.000 0.208 18 K C 2.493 178.969 176.600 -0.206 0.000 1.048 18 K CA 1.433 57.522 56.287 -0.330 0.000 0.929 18 K CB -0.088 32.288 32.500 -0.208 0.000 0.713 18 K HN 0.012 nan 8.250 nan 0.000 0.439 19 R N 0.668 121.026 120.500 -0.236 0.000 2.091 19 R HA -0.081 4.243 4.340 -0.026 0.000 0.238 19 R C 1.998 178.253 176.300 -0.075 0.000 1.136 19 R CA 1.814 57.816 56.100 -0.163 0.000 0.959 19 R CB -0.738 29.438 30.300 -0.207 0.000 0.856 19 R HN 0.349 nan 8.270 nan 0.000 0.437 20 A N 0.231 123.031 122.820 -0.033 0.000 1.902 20 A HA -0.136 4.168 4.320 -0.026 0.000 0.217 20 A C 2.250 179.768 177.584 -0.109 0.000 1.181 20 A CA 1.726 53.770 52.037 0.011 0.000 0.623 20 A CB -0.451 18.662 19.000 0.187 0.000 0.818 20 A HN 0.402 nan 8.150 nan 0.000 0.443 21 M N -0.934 118.594 119.600 -0.121 0.000 2.132 21 M HA -0.150 4.315 4.480 -0.026 0.000 0.263 21 M C 1.996 178.242 176.300 -0.090 0.000 1.065 21 M CA 1.588 56.798 55.300 -0.149 0.000 1.122 21 M CB -0.579 31.925 32.600 -0.159 0.000 1.365 21 M HN 0.499 nan 8.290 nan 0.000 0.411 22 E N 0.395 120.626 120.200 0.052 0.000 2.106 22 E HA -0.156 4.179 4.350 -0.026 0.000 0.192 22 E C 1.622 178.200 176.600 -0.036 0.000 0.984 22 E CA 0.842 57.292 56.400 0.084 0.000 0.806 22 E CB -0.184 29.576 29.700 0.101 0.000 0.750 22 E HN 0.451 nan 8.360 nan 0.000 0.458 23 N N 0.723 119.375 118.700 -0.081 0.000 2.364 23 N HA -0.095 4.629 4.740 -0.026 0.000 0.183 23 N C 1.021 176.449 175.510 -0.138 0.000 1.022 23 N CA 0.865 53.865 53.050 -0.082 0.000 0.883 23 N CB 0.042 38.494 38.487 -0.059 0.000 0.965 23 N HN 0.117 nan 8.380 nan 0.000 0.438 24 R N -0.657 119.652 120.500 -0.318 0.000 2.393 24 R HA 0.231 4.556 4.340 -0.026 0.000 0.244 24 R C 0.692 176.789 176.300 -0.338 0.000 0.920 24 R CA 0.282 56.108 56.100 -0.455 0.000 1.076 24 R CB 0.380 30.022 30.300 -1.095 0.000 1.119 24 R HN 0.060 nan 8.270 nan 0.000 0.524 25 G N 1.439 110.150 108.800 -0.149 0.000 2.221 25 G HA2 -0.301 3.644 3.960 -0.026 0.000 0.265 25 G HA3 -0.301 3.644 3.960 -0.026 0.000 0.265 25 G C 0.028 175.080 174.900 0.254 0.000 1.041 25 G CA -0.107 45.025 45.100 0.052 0.000 0.807 25 G HN 0.324 nan 8.290 nan 0.000 0.502 26 F N 0.262 120.290 119.950 0.130 0.000 2.375 26 F HA 0.353 4.862 4.527 -0.031 0.000 0.333 26 F C 0.577 176.485 175.800 0.179 0.000 1.104 26 F CA -1.190 56.901 58.000 0.151 0.000 1.149 26 F CB 0.969 40.070 39.000 0.169 0.000 1.190 26 F HN -0.030 nan 8.300 nan 0.000 0.533 27 D N 2.969 123.542 120.400 0.288 0.000 2.177 27 D HA 0.412 5.037 4.640 -0.026 0.000 0.247 27 D C -0.705 175.676 176.300 0.134 0.000 1.063 27 D CA 0.157 54.194 54.000 0.061 0.000 0.867 27 D CB 1.934 42.733 40.800 -0.000 0.000 1.168 27 D HN 0.332 nan 8.370 nan 0.000 0.445 28 F N -1.174 118.786 119.950 0.017 0.000 2.686 28 F HA 0.480 5.007 4.527 -0.000 0.000 0.311 28 F C -0.768 175.000 175.800 -0.053 0.000 1.128 28 F CA -1.281 56.705 58.000 -0.024 0.000 0.946 28 F CB 1.095 40.088 39.000 -0.012 0.000 1.336 28 F HN 0.141 nan 8.300 nan 0.000 0.457 29 E N 1.703 121.966 120.200 0.106 0.000 2.221 29 E HA 0.709 5.044 4.350 -0.026 0.000 0.268 29 E C -1.492 175.138 176.600 0.050 0.000 0.933 29 E CA -1.086 55.312 56.400 -0.002 0.000 0.809 29 E CB 2.781 32.444 29.700 -0.062 0.000 1.190 29 E HN 0.739 nan 8.360 nan 0.000 0.406 30 M N 2.331 121.933 119.600 0.002 0.000 2.456 30 M HA 0.493 4.957 4.480 -0.026 0.000 0.324 30 M C -0.870 175.361 176.300 -0.115 0.000 1.124 30 M CA -0.746 54.530 55.300 -0.039 0.000 0.959 30 M CB 2.013 34.644 32.600 0.052 0.000 1.692 30 M HN 0.500 nan 8.290 nan 0.000 0.444 31 I N 1.971 122.427 120.570 -0.190 0.000 2.468 31 I HA 0.244 4.398 4.170 -0.026 0.000 0.285 31 I C -0.696 175.407 176.117 -0.024 0.000 1.039 31 I CA -0.570 60.657 61.300 -0.120 0.000 1.074 31 I CB 1.962 39.851 38.000 -0.186 0.000 1.228 31 I HN 0.714 nan 8.210 nan 0.000 0.436 32 N N 4.632 123.338 118.700 0.011 0.000 2.405 32 N HA 0.116 4.841 4.740 -0.026 0.000 0.260 32 N C 1.247 176.793 175.510 0.059 0.000 1.152 32 N CA -0.386 52.684 53.050 0.032 0.000 0.948 32 N CB 1.204 39.705 38.487 0.022 0.000 1.111 32 N HN 0.537 nan 8.380 nan 0.000 0.485 33 V N 0.419 120.379 119.914 0.077 0.000 2.913 33 V HA -0.082 4.022 4.120 -0.026 0.000 0.260 33 V C 0.973 177.093 176.094 0.044 0.000 1.098 33 V CA 1.310 63.655 62.300 0.075 0.000 1.121 33 V CB -0.268 31.595 31.823 0.066 0.000 0.714 33 V HN 0.593 nan 8.190 nan 0.000 0.487 34 D N 0.688 121.109 120.400 0.035 0.000 2.213 34 D HA -0.008 4.617 4.640 -0.026 0.000 0.205 34 D C 2.290 178.604 176.300 0.023 0.000 0.961 34 D CA 1.002 55.017 54.000 0.025 0.000 0.853 34 D CB 0.025 40.838 40.800 0.021 0.000 0.967 34 D HN 0.401 nan 8.370 nan 0.000 0.496 35 R N -0.230 120.285 120.500 0.025 0.000 2.246 35 R HA 0.108 4.433 4.340 -0.026 0.000 0.199 35 R C 0.117 176.432 176.300 0.025 0.000 0.984 35 R CA 0.307 56.420 56.100 0.021 0.000 1.015 35 R CB 0.695 31.006 30.300 0.018 0.000 0.930 35 R HN -0.095 nan 8.270 nan 0.000 0.475 36 V N 1.595 121.529 119.914 0.034 0.000 2.313 36 V HA 0.235 4.339 4.120 -0.026 0.000 0.262 36 V C -2.134 173.982 176.094 0.037 0.000 1.011 36 V CA -1.238 61.085 62.300 0.039 0.000 0.858 36 V CB 1.497 33.355 31.823 0.057 0.000 1.104 36 V HN -0.006 nan 8.190 nan 0.000 0.456 37 P HA -0.168 nan 4.420 nan 0.000 0.219 37 P C 1.586 178.893 177.300 0.012 0.000 1.146 37 P CA 1.110 64.220 63.100 0.017 0.000 0.808 37 P CB 0.526 32.234 31.700 0.013 0.000 0.779 38 E N -0.142 120.067 120.200 0.016 0.000 2.077 38 E HA -0.207 4.127 4.350 -0.026 0.000 0.193 38 E C 1.881 178.481 176.600 0.000 0.000 0.989 38 E CA 1.290 57.696 56.400 0.010 0.000 0.800 38 E CB -0.453 29.258 29.700 0.017 0.000 0.746 38 E HN 0.108 nan 8.360 nan 0.000 0.452 39 A N 1.074 123.902 122.820 0.015 0.000 1.897 39 A HA -0.009 4.295 4.320 -0.026 0.000 0.215 39 A C 2.398 179.929 177.584 -0.088 0.000 1.181 39 A CA 1.536 53.559 52.037 -0.023 0.000 0.620 39 A CB -0.734 18.334 19.000 0.114 0.000 0.821 39 A HN 0.409 nan 8.150 nan 0.000 0.443 40 A N 0.109 122.912 122.820 -0.029 0.000 1.883 40 A HA -0.221 4.083 4.320 -0.026 0.000 0.217 40 A C 1.912 179.479 177.584 -0.030 0.000 1.186 40 A CA 1.817 53.836 52.037 -0.029 0.000 0.624 40 A CB -0.616 18.384 19.000 0.001 0.000 0.822 40 A HN 0.640 nan 8.150 nan 0.000 0.444 41 E N -0.346 119.843 120.200 -0.019 0.000 2.077 41 E HA -0.100 4.235 4.350 -0.026 0.000 0.193 41 E C 2.331 178.919 176.600 -0.020 0.000 0.989 41 E CA 0.959 57.351 56.400 -0.013 0.000 0.800 41 E CB -0.311 29.385 29.700 -0.007 0.000 0.746 41 E HN 0.625 nan 8.360 nan 0.000 0.452 42 A N 1.206 124.002 122.820 -0.040 0.000 1.902 42 A HA -0.162 4.143 4.320 -0.026 0.000 0.217 42 A C 2.201 179.762 177.584 -0.038 0.000 1.181 42 A CA 1.087 53.096 52.037 -0.047 0.000 0.623 42 A CB -0.626 18.331 19.000 -0.072 0.000 0.818 42 A HN 0.126 nan 8.150 nan 0.000 0.443 43 L N -1.211 119.967 121.223 -0.076 0.000 2.056 43 L HA -0.168 4.157 4.340 -0.026 0.000 0.207 43 L C 2.845 179.803 176.870 0.146 0.000 1.078 43 L CA 1.337 56.198 54.840 0.036 0.000 0.749 43 L CB -0.503 41.476 42.059 -0.133 0.000 0.901 43 L HN 0.348 nan 8.230 nan 0.000 0.433 44 R N 0.041 120.574 120.500 0.055 0.000 2.096 44 R HA -0.119 4.205 4.340 -0.026 0.000 0.235 44 R C 2.343 178.650 176.300 0.011 0.000 1.127 44 R CA 1.269 57.394 56.100 0.043 0.000 0.968 44 R CB -0.413 29.900 30.300 0.020 0.000 0.861 44 R HN 0.345 nan 8.270 nan 0.000 0.440 45 A N 0.649 123.470 122.820 0.002 0.000 2.067 45 A HA -0.103 4.202 4.320 -0.026 0.000 0.219 45 A C 1.657 179.218 177.584 -0.039 0.000 1.158 45 A CA 0.962 52.989 52.037 -0.016 0.000 0.661 45 A CB 0.052 19.045 19.000 -0.013 0.000 0.801 45 A HN 0.157 nan 8.150 nan 0.000 0.452 46 Q N -1.418 118.360 119.800 -0.038 0.000 2.360 46 Q HA 0.201 4.525 4.340 -0.026 0.000 0.202 46 Q C 1.158 176.959 176.000 -0.330 0.000 0.915 46 Q CA 0.698 56.425 55.803 -0.127 0.000 0.943 46 Q CB 0.291 29.014 28.738 -0.025 0.000 1.064 46 Q HN 0.927 nan 8.270 nan 0.000 0.511 47 G N 0.641 109.312 108.800 -0.215 0.000 2.176 47 G HA2 -0.265 3.679 3.960 -0.026 0.000 0.253 47 G HA3 -0.265 3.679 3.960 -0.026 0.000 0.253 47 G C -0.042 174.713 174.900 -0.242 0.000 0.979 47 G CA -0.305 44.655 45.100 -0.234 0.000 0.641 47 G HN 0.307 nan 8.290 nan 0.000 0.530 48 F N 0.448 120.383 119.950 -0.025 0.000 2.518 48 F HA 0.502 5.015 4.527 -0.023 0.000 0.359 48 F C 1.907 177.702 175.800 -0.009 0.000 1.118 48 F CA 0.126 58.117 58.000 -0.016 0.000 1.287 48 F CB 0.655 39.632 39.000 -0.039 0.000 1.132 48 F HN -0.063 nan 8.300 nan 0.000 0.587 49 R N 1.074 121.695 120.500 0.201 0.000 2.531 49 R HA 0.124 4.449 4.340 -0.026 0.000 0.316 49 R C -0.668 175.696 176.300 0.107 0.000 0.955 49 R CA -0.131 56.038 56.100 0.115 0.000 1.120 49 R CB 0.707 31.049 30.300 0.071 0.000 1.361 49 R HN 0.774 nan 8.270 nan 0.000 0.534 50 Q N 0.145 120.026 119.800 0.134 0.000 2.511 50 Q HA 0.544 4.869 4.340 -0.026 0.000 0.289 50 Q C -1.358 174.689 176.000 0.078 0.000 1.021 50 Q CA -0.894 54.969 55.803 0.099 0.000 0.785 50 Q CB 1.687 30.489 28.738 0.106 0.000 1.472 50 Q HN -0.081 nan 8.270 nan 0.000 0.411 51 L N 1.317 122.575 121.223 0.058 0.000 2.322 51 L HA 0.696 5.020 4.340 -0.026 0.000 0.269 51 L C -2.161 174.744 176.870 0.059 0.000 1.012 51 L CA -2.303 52.557 54.840 0.033 0.000 0.815 51 L CB 2.041 44.117 42.059 0.028 0.000 1.295 51 L HN 0.633 nan 8.230 nan 0.000 0.438 52 P HA 0.190 nan 4.420 nan 0.000 0.277 52 P C -1.157 176.084 177.300 -0.099 0.000 1.271 52 P CA -0.343 62.749 63.100 -0.014 0.000 0.795 52 P CB 1.563 33.251 31.700 -0.020 0.000 1.101 53 V N 0.684 120.488 119.914 -0.183 0.000 2.448 53 V HA 0.251 4.356 4.120 -0.026 0.000 0.295 53 V C 0.137 176.002 176.094 -0.382 0.000 1.025 53 V CA -0.680 61.363 62.300 -0.428 0.000 0.859 53 V CB 1.959 33.339 31.823 -0.739 0.000 0.988 53 V HN 0.236 nan 8.190 nan 0.000 0.431 54 V N 6.119 125.602 119.914 -0.718 0.000 2.417 54 V HA 0.543 4.647 4.120 -0.026 0.000 0.291 54 V C -0.466 175.194 176.094 -0.724 0.000 1.024 54 V CA -0.531 61.275 62.300 -0.822 0.000 0.861 54 V CB 1.795 32.749 31.823 -1.448 0.000 0.985 54 V HN 0.569 nan 8.190 nan 0.000 0.436 55 I N 4.103 124.456 120.570 -0.362 0.000 2.436 55 I HA 0.782 4.936 4.170 -0.026 0.000 0.289 55 I C 0.090 176.121 176.117 -0.143 0.000 1.010 55 I CA -0.582 60.611 61.300 -0.177 0.000 1.098 55 I CB 1.572 39.586 38.000 0.023 0.000 1.266 55 I HN 0.729 nan 8.210 nan 0.000 0.434 56 A N 4.396 127.163 122.820 -0.088 0.000 2.547 56 A HA 0.699 5.003 4.320 -0.026 0.000 0.279 56 A C 0.393 177.987 177.584 0.017 0.000 1.088 56 A CA 0.139 52.154 52.037 -0.036 0.000 0.796 56 A CB 0.941 19.920 19.000 -0.035 0.000 1.308 56 A HN 1.251 nan 8.150 nan 0.000 0.415 57 G N 2.276 111.084 108.800 0.012 0.000 2.591 57 G HA2 -0.322 3.622 3.960 -0.026 0.000 0.298 57 G HA3 -0.322 3.622 3.960 -0.026 0.000 0.298 57 G C 0.443 175.368 174.900 0.041 0.000 1.195 57 G CA 0.918 46.032 45.100 0.024 0.000 0.989 57 G HN 0.695 nan 8.290 nan 0.000 0.551 58 D N 1.008 121.439 120.400 0.053 0.000 2.349 58 D HA 0.185 4.810 4.640 -0.026 0.000 0.215 58 D C 1.332 177.691 176.300 0.099 0.000 1.016 58 D CA 0.372 54.410 54.000 0.063 0.000 0.870 58 D CB 0.031 40.863 40.800 0.053 0.000 0.917 58 D HN 0.389 nan 8.370 nan 0.000 0.524 59 L N 0.774 122.076 121.223 0.133 0.000 2.350 59 L HA 0.356 4.681 4.340 -0.026 0.000 0.275 59 L C 0.260 177.254 176.870 0.206 0.000 1.099 59 L CA -0.418 54.563 54.840 0.235 0.000 0.808 59 L CB 1.306 43.594 42.059 0.381 0.000 1.149 59 L HN -0.146 nan 8.230 nan 0.000 0.442 60 S N 1.468 117.348 115.700 0.301 0.000 2.652 60 S HA 0.612 5.067 4.470 -0.026 0.000 0.273 60 S C -1.394 173.458 174.600 0.420 0.000 1.172 60 S CA -0.910 57.414 58.200 0.206 0.000 1.009 60 S CB 0.829 64.193 63.200 0.274 0.000 1.094 60 S HN 0.715 nan 8.310 nan 0.000 0.471 61 W N 1.483 122.875 121.300 0.152 0.000 3.042 61 W HA 0.858 5.502 4.660 -0.027 0.000 0.342 61 W C -1.026 175.547 176.519 0.090 0.000 1.240 61 W CA -0.548 56.907 57.345 0.185 0.000 1.166 61 W CB 0.500 30.010 29.460 0.084 0.000 1.469 61 W HN 0.917 nan 8.180 nan 0.000 0.579 62 S N 1.169 117.125 115.700 0.428 0.000 2.634 62 S HA 0.911 5.366 4.470 -0.026 0.000 0.296 62 S C 0.105 174.896 174.600 0.317 0.000 1.104 62 S CA -0.250 58.088 58.200 0.230 0.000 0.920 62 S CB 1.142 64.510 63.200 0.281 0.000 1.111 62 S HN 2.453 nan 8.310 nan 0.000 0.493 63 G N 0.464 109.398 108.800 0.223 0.000 2.828 63 G HA2 -0.036 3.908 3.960 -0.026 0.000 0.463 63 G HA3 -0.036 3.908 3.960 -0.026 0.000 0.463 63 G C -0.793 174.306 174.900 0.331 0.000 1.394 63 G CA -0.368 44.875 45.100 0.238 0.000 0.862 63 G HN 1.544 nan 8.290 nan 0.000 0.540 64 F N 2.201 122.230 119.950 0.132 0.000 2.438 64 F HA 0.691 5.202 4.527 -0.027 0.000 0.360 64 F C 0.769 176.624 175.800 0.091 0.000 1.118 64 F CA -0.994 57.078 58.000 0.120 0.000 1.164 64 F CB 0.534 39.576 39.000 0.070 0.000 1.131 64 F HN 0.336 nan 8.300 nan 0.000 0.527 65 R N 7.908 128.211 120.500 -0.329 0.000 2.494 65 R HA 0.227 4.552 4.340 -0.026 0.000 0.284 65 R C -2.193 173.724 176.300 -0.639 0.000 1.525 65 R CA -1.774 54.022 56.100 -0.506 0.000 1.460 65 R CB 0.795 30.775 30.300 -0.533 0.000 1.134 65 R HN 0.371 nan 8.270 nan 0.000 0.592 66 P HA -0.204 nan 4.420 nan 0.000 0.216 66 P C 0.931 178.032 177.300 -0.330 0.000 1.150 66 P CA 1.353 64.141 63.100 -0.521 0.000 0.843 66 P CB 0.313 31.752 31.700 -0.436 0.000 0.787 67 D N -1.464 118.732 120.400 -0.341 0.000 2.178 67 D HA -0.151 4.473 4.640 -0.026 0.000 0.201 67 D C 1.583 177.670 176.300 -0.355 0.000 0.980 67 D CA 1.369 55.206 54.000 -0.271 0.000 0.842 67 D CB -0.866 39.795 40.800 -0.231 0.000 0.948 67 D HN 0.104 nan 8.370 nan 0.000 0.472 68 M N 0.207 119.439 119.600 -0.614 0.000 2.334 68 M HA 0.132 4.597 4.480 -0.026 0.000 0.266 68 M C 2.520 178.391 176.300 -0.715 0.000 1.082 68 M CA 0.347 55.073 55.300 -0.956 0.000 1.141 68 M CB -0.496 30.834 32.600 -2.116 0.000 1.380 68 M HN 0.052 nan 8.290 nan 0.000 0.440 69 I N 0.791 121.121 120.570 -0.400 0.000 2.286 69 I HA -0.307 3.848 4.170 -0.026 0.000 0.248 69 I C 1.742 177.887 176.117 0.046 0.000 1.115 69 I CA 0.914 62.236 61.300 0.037 0.000 1.392 69 I CB -0.535 37.521 38.000 0.093 0.000 1.065 69 I HN 0.298 nan 8.210 nan 0.000 0.418 70 N N 1.028 119.700 118.700 -0.046 0.000 2.453 70 N HA -0.104 4.620 4.740 -0.026 0.000 0.183 70 N C 1.565 177.106 175.510 0.051 0.000 1.041 70 N CA 0.829 53.903 53.050 0.039 0.000 0.900 70 N CB -0.200 38.331 38.487 0.072 0.000 0.961 70 N HN 0.369 nan 8.380 nan 0.000 0.443 71 R N 0.074 120.549 120.500 -0.042 0.000 2.323 71 R HA 0.166 4.491 4.340 -0.026 0.000 0.198 71 R C 1.126 177.410 176.300 -0.027 0.000 0.988 71 R CA 0.224 56.310 56.100 -0.023 0.000 1.041 71 R CB 0.086 30.346 30.300 -0.068 0.000 0.926 71 R HN 0.224 nan 8.270 nan 0.000 0.476 72 L N 0.121 121.284 121.223 -0.099 0.000 2.592 72 L HA 0.102 4.427 4.340 -0.026 0.000 0.227 72 L C 0.407 176.967 176.870 -0.517 0.000 1.127 72 L CA -0.193 54.456 54.840 -0.317 0.000 0.884 72 L CB -0.281 41.493 42.059 -0.475 0.000 1.065 72 L HN 0.158 nan 8.230 nan 0.000 0.457 73 H N 2.670 121.692 119.070 -0.080 0.000 2.928 73 H HA 0.094 4.633 4.556 -0.027 0.000 0.338 73 H C -1.705 173.600 175.328 -0.039 0.000 1.047 73 H CA -1.130 54.944 56.048 0.044 0.000 1.435 73 H CB 0.313 30.172 29.762 0.163 0.000 1.428 73 H HN 0.043 nan 8.280 nan 0.000 0.590 74 P HA 0.162 nan 4.420 nan 0.000 0.271 74 P C -0.538 176.799 177.300 0.062 0.000 1.216 74 P CA -0.486 62.646 63.100 0.053 0.000 0.776 74 P CB 0.770 32.509 31.700 0.064 0.000 0.881 75 A N 4.426 127.265 122.820 0.032 0.000 2.332 75 A HA 0.512 4.816 4.320 -0.026 0.000 0.258 75 A C -1.440 176.160 177.584 0.027 0.000 1.087 75 A CA -0.819 51.235 52.037 0.028 0.000 0.802 75 A CB -1.669 17.341 19.000 0.017 0.000 1.042 75 A HN 0.502 nan 8.150 nan 0.000 0.489 76 P HA 0.000 nan 4.420 nan 0.000 0.216 76 P CA 0.000 63.111 63.100 0.019 0.000 0.800 76 P CB 0.000 31.709 31.700 0.014 0.000 0.726