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 1eyd_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM VENAKKIEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY KPNNTHEQHL RKSEAQAKKE KLNIWS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.688 176.600 0.146 0.000 0.988 6 K CA 0.000 56.336 56.287 0.082 0.000 0.838 6 K CB 0.000 32.534 32.500 0.057 0.000 1.064 7 L N 3.308 124.623 121.223 0.152 0.000 2.467 7 L HA 0.330 4.641 4.340 -0.048 0.000 0.270 7 L C 0.373 177.406 176.870 0.271 0.000 1.205 7 L CA -0.085 54.887 54.840 0.219 0.000 0.828 7 L CB 0.024 42.187 42.059 0.172 0.000 1.101 7 L HN 0.786 nan 8.230 nan 0.000 0.479 8 H N -0.757 118.384 119.070 0.120 0.000 2.895 8 H HA 0.541 5.069 4.556 -0.047 0.000 0.373 8 H C -1.381 174.001 175.328 0.091 0.000 1.174 8 H CA -1.247 54.852 56.048 0.085 0.000 1.144 8 H CB 1.393 31.205 29.762 0.083 0.000 1.793 8 H HN 0.324 nan 8.280 nan 0.000 0.551 9 K N 1.633 122.033 120.400 0.001 0.000 2.143 9 K HA 0.291 4.582 4.320 -0.048 0.000 0.272 9 K C -0.694 175.902 176.600 -0.008 0.000 1.001 9 K CA -0.554 55.690 56.287 -0.072 0.000 0.915 9 K CB 1.298 33.707 32.500 -0.151 0.000 1.047 9 K HN 0.626 nan 8.250 nan 0.000 0.458 10 E N 2.691 122.891 120.200 0.000 0.000 2.288 10 E HA 0.306 4.627 4.350 -0.048 0.000 0.268 10 E C -2.507 174.149 176.600 0.094 0.000 0.885 10 E CA -2.262 54.204 56.400 0.110 0.000 0.767 10 E CB 1.845 31.701 29.700 0.260 0.000 1.220 10 E HN 0.342 nan 8.360 nan 0.000 0.427 11 P HA 0.266 nan 4.420 nan 0.000 0.274 11 P C -1.247 176.115 177.300 0.103 0.000 1.237 11 P CA -0.169 62.971 63.100 0.066 0.000 0.793 11 P CB 1.145 32.874 31.700 0.049 0.000 0.977 12 A N 1.145 124.000 122.820 0.058 0.000 2.602 12 A HA 0.738 5.029 4.320 -0.048 0.000 0.290 12 A C -1.030 176.575 177.584 0.034 0.000 1.114 12 A CA -0.445 51.636 52.037 0.073 0.000 0.683 12 A CB 1.075 20.077 19.000 0.004 0.000 1.281 12 A HN 0.423 nan 8.150 nan 0.000 0.416 13 T N 1.135 115.717 114.554 0.046 0.000 2.861 13 T HA 0.502 4.823 4.350 -0.048 0.000 0.287 13 T C -0.464 174.253 174.700 0.029 0.000 1.003 13 T CA -0.371 61.747 62.100 0.031 0.000 0.977 13 T CB 1.214 70.103 68.868 0.036 0.000 0.996 13 T HN 0.841 nan 8.240 nan 0.000 0.448 14 L N 3.798 125.029 121.223 0.013 0.000 2.490 14 L HA 0.329 4.640 4.340 -0.048 0.000 0.274 14 L C 0.397 177.284 176.870 0.029 0.000 1.201 14 L CA 0.629 55.478 54.840 0.015 0.000 0.869 14 L CB -0.095 41.965 42.059 0.002 0.000 1.123 14 L HN 0.764 nan 8.230 nan 0.000 0.484 15 I N 2.580 123.174 120.570 0.041 0.000 3.132 15 I HA 0.202 4.343 4.170 -0.048 0.000 0.255 15 I C 0.238 176.374 176.117 0.033 0.000 1.118 15 I CA 0.012 61.337 61.300 0.042 0.000 1.463 15 I CB 0.118 38.153 38.000 0.058 0.000 1.356 15 I HN 0.640 nan 8.210 nan 0.000 0.463 16 K N 1.075 121.497 120.400 0.037 0.000 2.569 16 K HA 0.589 4.880 4.320 -0.048 0.000 0.259 16 K C -1.580 175.037 176.600 0.029 0.000 0.932 16 K CA -0.642 55.661 56.287 0.027 0.000 0.833 16 K CB 1.939 34.455 32.500 0.026 0.000 1.340 16 K HN 0.034 nan 8.250 nan 0.000 0.429 17 A N 4.174 127.006 122.820 0.020 0.000 2.401 17 A HA 0.418 4.709 4.320 -0.048 0.000 0.259 17 A C 0.480 178.077 177.584 0.023 0.000 1.103 17 A CA -0.441 51.609 52.037 0.021 0.000 0.789 17 A CB 0.002 19.011 19.000 0.014 0.000 1.035 17 A HN 0.803 nan 8.150 nan 0.000 0.491 18 I N -0.124 120.461 120.570 0.026 0.000 3.718 18 I HA 0.183 4.324 4.170 -0.048 0.000 0.297 18 I C 0.329 176.456 176.117 0.017 0.000 1.220 18 I CA 0.524 61.836 61.300 0.019 0.000 1.381 18 I CB 0.428 38.438 38.000 0.018 0.000 1.238 18 I HN 0.672 nan 8.210 nan 0.000 0.448 19 D N -1.585 118.828 120.400 0.022 0.000 2.779 19 D HA 0.251 4.863 4.640 -0.048 0.000 0.331 19 D C 0.655 176.976 176.300 0.035 0.000 1.331 19 D CA 0.165 54.179 54.000 0.024 0.000 0.866 19 D CB 0.819 41.627 40.800 0.014 0.000 1.409 19 D HN -0.063 nan 8.370 nan 0.000 0.486 20 G N -0.220 108.604 108.800 0.040 0.000 2.442 20 G HA2 -0.182 3.749 3.960 -0.048 0.000 0.219 20 G HA3 -0.182 3.749 3.960 -0.048 0.000 0.219 20 G C 0.747 175.674 174.900 0.046 0.000 1.141 20 G CA 1.657 46.789 45.100 0.052 0.000 0.763 20 G HN 0.562 nan 8.290 nan 0.000 0.554 21 D N -1.377 119.043 120.400 0.033 0.000 2.433 21 D HA 0.133 4.745 4.640 -0.048 0.000 0.211 21 D C 0.203 176.523 176.300 0.032 0.000 1.114 21 D CA 0.001 54.019 54.000 0.030 0.000 0.837 21 D CB 0.097 40.911 40.800 0.024 0.000 0.984 21 D HN 0.050 nan 8.370 nan 0.000 0.505 22 T N 0.039 114.613 114.554 0.034 0.000 2.921 22 T HA 0.568 4.890 4.350 -0.048 0.000 0.297 22 T C -0.820 173.912 174.700 0.052 0.000 1.013 22 T CA -0.599 61.527 62.100 0.043 0.000 0.990 22 T CB 2.440 71.320 68.868 0.020 0.000 1.023 22 T HN -0.108 nan 8.240 nan 0.000 0.447 23 V N 2.487 122.450 119.914 0.081 0.000 2.789 23 V HA 0.580 4.671 4.120 -0.048 0.000 0.311 23 V C -0.351 175.824 176.094 0.135 0.000 1.073 23 V CA -1.151 61.197 62.300 0.079 0.000 0.921 23 V CB 2.332 34.183 31.823 0.046 0.000 1.009 23 V HN 0.699 nan 8.190 nan 0.000 0.426 24 K N 3.227 123.692 120.400 0.108 0.000 2.227 24 K HA 0.771 5.062 4.320 -0.048 0.000 0.280 24 K C -1.242 175.445 176.600 0.145 0.000 1.041 24 K CA -0.137 56.233 56.287 0.139 0.000 0.905 24 K CB 0.736 33.289 32.500 0.089 0.000 1.068 24 K HN 0.616 nan 8.250 nan 0.000 0.470 25 L N 3.233 124.593 121.223 0.227 0.000 2.354 25 L HA 0.547 4.858 4.340 -0.048 0.000 0.264 25 L C -0.629 176.372 176.870 0.219 0.000 1.008 25 L CA -1.412 53.531 54.840 0.171 0.000 0.819 25 L CB 1.805 43.905 42.059 0.067 0.000 1.339 25 L HN 0.534 nan 8.230 nan 0.000 0.420 26 M N 2.489 122.185 119.600 0.161 0.000 2.105 26 M HA 0.289 4.740 4.480 -0.048 0.000 0.350 26 M C -1.422 175.023 176.300 0.242 0.000 1.308 26 M CA -0.003 55.400 55.300 0.172 0.000 1.108 26 M CB 0.170 32.831 32.600 0.102 0.000 1.622 26 M HN 0.369 nan 8.290 nan 0.000 0.468 27 Y N 4.796 125.190 120.300 0.158 0.000 2.331 27 Y HA 0.391 4.913 4.550 -0.047 0.000 0.334 27 Y C -0.058 175.931 175.900 0.148 0.000 0.960 27 Y CA -0.935 57.271 58.100 0.176 0.000 1.130 27 Y CB 0.931 39.595 38.460 0.340 0.000 1.164 27 Y HN 0.831 nan 8.280 nan 0.000 0.458 28 K N 4.745 124.921 120.400 -0.373 0.000 3.077 28 K HA -0.211 4.080 4.320 -0.048 0.000 0.264 28 K C 0.811 177.342 176.600 -0.116 0.000 1.008 28 K CA 1.090 57.179 56.287 -0.331 0.000 0.740 28 K CB -1.511 30.668 32.500 -0.535 0.000 1.273 28 K HN 1.387 nan 8.250 nan 0.000 0.477 29 G N -0.336 108.441 108.800 -0.038 0.000 2.143 29 G HA2 -0.356 3.576 3.960 -0.048 0.000 0.248 29 G HA3 -0.356 3.576 3.960 -0.048 0.000 0.248 29 G C -0.205 174.714 174.900 0.033 0.000 0.991 29 G CA 0.652 45.754 45.100 0.004 0.000 0.689 29 G HN 0.433 nan 8.290 nan 0.000 0.522 30 Q N -0.153 119.686 119.800 0.066 0.000 2.356 30 Q HA 0.479 4.790 4.340 -0.048 0.000 0.270 30 Q C -2.752 173.330 176.000 0.135 0.000 1.058 30 Q CA -2.277 53.580 55.803 0.090 0.000 0.802 30 Q CB 2.782 31.576 28.738 0.092 0.000 1.303 30 Q HN 0.116 nan 8.270 nan 0.000 0.444 31 P HA 0.116 nan 4.420 nan 0.000 0.271 31 P C -1.046 176.330 177.300 0.127 0.000 1.220 31 P CA 0.473 63.643 63.100 0.117 0.000 0.768 31 P CB 0.529 32.275 31.700 0.077 0.000 0.848 32 M N 1.412 121.112 119.600 0.167 0.000 2.421 32 M HA 0.255 4.706 4.480 -0.048 0.000 0.287 32 M C -0.643 175.705 176.300 0.080 0.000 1.183 32 M CA -0.350 55.001 55.300 0.084 0.000 0.916 32 M CB 2.469 35.108 32.600 0.065 0.000 1.701 32 M HN 0.094 nan 8.290 nan 0.000 0.470 33 T N 2.817 117.354 114.554 -0.029 0.000 2.794 33 T HA 0.500 4.821 4.350 -0.048 0.000 0.296 33 T C -0.982 173.626 174.700 -0.153 0.000 0.949 33 T CA 0.137 62.233 62.100 -0.007 0.000 1.101 33 T CB 0.026 68.886 68.868 -0.013 0.000 0.905 33 T HN 0.230 nan 8.240 nan 0.000 0.516 34 F N 2.250 122.197 119.950 -0.004 0.000 2.458 34 F HA 0.570 5.068 4.527 -0.049 0.000 0.336 34 F C 0.464 176.248 175.800 -0.027 0.000 1.114 34 F CA -1.217 56.766 58.000 -0.030 0.000 0.987 34 F CB 1.588 40.539 39.000 -0.081 0.000 1.130 34 F HN 0.298 nan 8.300 nan 0.000 0.458 35 R N 3.785 124.348 120.500 0.104 0.000 2.312 35 R HA 0.465 4.776 4.340 -0.048 0.000 0.311 35 R C -1.396 174.941 176.300 0.062 0.000 1.004 35 R CA -0.381 55.758 56.100 0.065 0.000 0.902 35 R CB 0.488 30.812 30.300 0.040 0.000 1.073 35 R HN 0.667 nan 8.270 nan 0.000 0.457 36 L N 6.144 127.390 121.223 0.038 0.000 2.418 36 L HA 0.174 4.486 4.340 -0.048 0.000 0.274 36 L C 0.346 177.205 176.870 -0.018 0.000 1.135 36 L CA -0.216 54.625 54.840 0.003 0.000 0.870 36 L CB 0.369 42.434 42.059 0.010 0.000 1.154 36 L HN 0.636 nan 8.230 nan 0.000 0.462 37 L N 5.412 126.572 121.223 -0.105 0.000 2.490 37 L HA -0.025 4.286 4.340 -0.048 0.000 0.274 37 L C 1.106 177.975 176.870 -0.001 0.000 1.201 37 L CA 0.245 55.004 54.840 -0.135 0.000 0.869 37 L CB 0.384 42.144 42.059 -0.498 0.000 1.123 37 L HN 0.677 nan 8.230 nan 0.000 0.484 38 L N 2.111 123.362 121.223 0.047 0.000 4.892 38 L HA -0.167 4.145 4.340 -0.048 0.000 0.403 38 L C -0.306 176.604 176.870 0.067 0.000 0.913 38 L CA 0.303 55.194 54.840 0.084 0.000 1.653 38 L CB -1.643 40.517 42.059 0.169 0.000 1.780 38 L HN 0.554 nan 8.230 nan 0.000 0.597 39 V N -3.948 115.998 119.914 0.054 0.000 2.735 39 V HA 0.798 4.890 4.120 -0.048 0.000 0.310 39 V C -0.491 175.625 176.094 0.036 0.000 1.061 39 V CA -0.704 61.619 62.300 0.040 0.000 0.913 39 V CB 2.678 34.516 31.823 0.026 0.000 1.005 39 V HN 0.069 nan 8.190 nan 0.000 0.428 40 D N 3.144 123.561 120.400 0.029 0.000 2.344 40 D HA 0.544 5.155 4.640 -0.048 0.000 0.239 40 D C 0.135 176.433 176.300 -0.004 0.000 1.064 40 D CA 0.098 54.113 54.000 0.024 0.000 0.829 40 D CB 2.112 42.932 40.800 0.034 0.000 1.129 40 D HN 1.005 nan 8.370 nan 0.000 0.506 41 T N -0.674 113.879 114.554 -0.001 0.000 2.929 41 T HA 0.623 4.944 4.350 -0.048 0.000 0.284 41 T C -2.605 172.093 174.700 -0.004 0.000 1.014 41 T CA -2.168 59.921 62.100 -0.018 0.000 1.051 41 T CB 1.618 70.484 68.868 -0.003 0.000 1.028 41 T HN -0.063 nan 8.240 nan 0.000 0.485 42 P HA 0.275 nan 4.420 nan 0.000 0.268 42 P C -0.404 176.914 177.300 0.031 0.000 1.205 42 P CA -0.154 62.951 63.100 0.009 0.000 0.771 42 P CB 0.371 32.085 31.700 0.024 0.000 0.858 43 E N 0.022 120.252 120.200 0.050 0.000 2.249 43 E HA 0.310 4.631 4.350 -0.048 0.000 0.263 43 E C 0.739 177.367 176.600 0.047 0.000 0.950 43 E CA -0.590 55.843 56.400 0.056 0.000 0.827 43 E CB 0.829 30.576 29.700 0.079 0.000 1.220 43 E HN 0.411 nan 8.360 nan 0.000 0.411 44 T N -2.100 112.475 114.554 0.036 0.000 3.044 44 T HA 0.037 4.358 4.350 -0.048 0.000 0.255 44 T C 0.608 175.327 174.700 0.030 0.000 1.073 44 T CA 0.148 62.263 62.100 0.026 0.000 1.125 44 T CB 0.041 68.920 68.868 0.017 0.000 0.908 44 T HN 0.310 nan 8.240 nan 0.000 0.480 45 K N 1.925 122.343 120.400 0.030 0.000 2.901 45 K HA 0.229 4.520 4.320 -0.048 0.000 0.199 45 K C -0.570 176.041 176.600 0.019 0.000 1.140 45 K CA -0.638 55.659 56.287 0.016 0.000 1.030 45 K CB 0.310 32.801 32.500 -0.014 0.000 1.437 45 K HN 0.385 nan 8.250 nan 0.000 0.552 46 H N 2.373 121.427 119.070 -0.027 0.000 2.764 46 H HA 0.069 4.623 4.556 -0.005 0.000 0.341 46 H C -1.665 173.645 175.328 -0.030 0.000 1.072 46 H CA -1.166 54.865 56.048 -0.028 0.000 1.444 46 H CB 1.404 31.153 29.762 -0.020 0.000 1.458 46 H HN 0.034 nan 8.280 nan 0.000 0.572 47 P HA -0.194 nan 4.420 nan 0.000 0.217 47 P C 0.601 177.860 177.300 -0.068 0.000 1.158 47 P CA 2.065 64.973 63.100 -0.320 0.000 0.887 47 P CB 0.421 31.857 31.700 -0.439 0.000 0.792 48 K N -2.486 118.018 120.400 0.172 0.000 2.387 48 K HA 0.084 4.375 4.320 -0.048 0.000 0.197 48 K C 1.819 178.562 176.600 0.240 0.000 1.127 48 K CA 0.505 56.937 56.287 0.241 0.000 0.950 48 K CB 0.074 32.717 32.500 0.238 0.000 1.017 48 K HN -0.126 nan 8.250 nan 0.000 0.519 49 K N -0.189 120.430 120.400 0.365 0.000 2.348 49 K HA 0.196 4.487 4.320 -0.048 0.000 0.194 49 K C 0.977 177.605 176.600 0.047 0.000 1.052 49 K CA 1.095 57.394 56.287 0.020 0.000 1.004 49 K CB 0.398 32.721 32.500 -0.296 0.000 0.873 49 K HN 0.152 nan 8.250 nan 0.000 0.523 50 G N 0.016 108.894 108.800 0.130 0.000 2.720 50 G HA2 -0.292 3.639 3.960 -0.048 0.000 0.293 50 G HA3 -0.292 3.639 3.960 -0.048 0.000 0.293 50 G C -0.694 174.232 174.900 0.044 0.000 1.256 50 G CA 0.074 45.216 45.100 0.069 0.000 0.974 50 G HN 0.174 nan 8.290 nan 0.000 0.551 51 V N 3.358 123.277 119.914 0.007 0.000 2.284 51 V HA 0.432 4.523 4.120 -0.048 0.000 0.260 51 V C 0.493 176.570 176.094 -0.029 0.000 1.084 51 V CA 0.083 62.380 62.300 -0.006 0.000 0.894 51 V CB 0.414 32.229 31.823 -0.014 0.000 1.119 51 V HN 0.599 nan 8.190 nan 0.000 0.484 52 E N 2.951 123.133 120.200 -0.030 0.000 2.351 52 E HA 0.341 4.662 4.350 -0.048 0.000 0.255 52 E C -0.066 176.507 176.600 -0.045 0.000 1.188 52 E CA -0.964 55.405 56.400 -0.052 0.000 0.940 52 E CB 1.193 30.853 29.700 -0.067 0.000 1.094 52 E HN 0.471 nan 8.360 nan 0.000 0.474 53 K N 0.849 121.217 120.400 -0.053 0.000 2.412 53 K HA -0.070 4.221 4.320 -0.048 0.000 0.284 53 K C -1.001 175.602 176.600 0.006 0.000 1.046 53 K CA 0.245 56.473 56.287 -0.098 0.000 0.999 53 K CB -0.037 32.408 32.500 -0.092 0.000 0.941 53 K HN 0.626 nan 8.250 nan 0.000 0.474 54 Y N 0.772 121.031 120.300 -0.067 0.000 4.936 54 Y HA -0.267 4.247 4.550 -0.060 0.000 0.266 54 Y C 1.371 177.238 175.900 -0.055 0.000 0.909 54 Y CA 1.059 59.117 58.100 -0.071 0.000 1.828 54 Y CB -1.887 36.506 38.460 -0.111 0.000 1.283 54 Y HN 0.876 nan 8.280 nan 0.000 0.511 55 G N 0.067 108.899 108.800 0.054 0.000 2.433 55 G HA2 -0.175 3.756 3.960 -0.048 0.000 0.216 55 G HA3 -0.175 3.756 3.960 -0.048 0.000 0.216 55 G C -0.550 174.371 174.900 0.035 0.000 1.186 55 G CA 1.584 46.707 45.100 0.038 0.000 0.779 55 G HN 0.385 nan 8.290 nan 0.000 0.543 56 P HA -0.023 nan 4.420 nan 0.000 0.216 56 P C 1.433 178.760 177.300 0.045 0.000 1.150 56 P CA 1.297 64.409 63.100 0.019 0.000 0.837 56 P CB 0.071 31.767 31.700 -0.006 0.000 0.786 57 E N -0.386 119.849 120.200 0.058 0.000 2.072 57 E HA -0.098 4.223 4.350 -0.048 0.000 0.191 57 E C 2.175 178.850 176.600 0.125 0.000 0.985 57 E CA 1.433 57.893 56.400 0.100 0.000 0.801 57 E CB -1.049 28.735 29.700 0.141 0.000 0.750 57 E HN 0.109 nan 8.360 nan 0.000 0.452 58 A N 0.348 123.227 122.820 0.097 0.000 1.902 58 A HA -0.212 4.080 4.320 -0.048 0.000 0.217 58 A C 2.297 179.955 177.584 0.124 0.000 1.181 58 A CA 1.864 53.949 52.037 0.080 0.000 0.623 58 A CB -0.846 18.171 19.000 0.028 0.000 0.818 58 A HN 0.254 nan 8.150 nan 0.000 0.443 59 S N -0.390 115.363 115.700 0.089 0.000 2.368 59 S HA -0.042 4.399 4.470 -0.048 0.000 0.225 59 S C 2.145 176.796 174.600 0.085 0.000 1.030 59 S CA 1.578 59.824 58.200 0.076 0.000 0.999 59 S CB -0.449 62.780 63.200 0.048 0.000 0.844 59 S HN 0.811 nan 8.310 nan 0.000 0.459 60 A N 0.200 123.076 122.820 0.092 0.000 1.969 60 A HA 0.057 4.349 4.320 -0.048 0.000 0.218 60 A C 1.939 179.581 177.584 0.096 0.000 1.169 60 A CA 1.308 53.391 52.037 0.077 0.000 0.635 60 A CB -0.950 18.092 19.000 0.070 0.000 0.810 60 A HN 0.665 nan 8.150 nan 0.000 0.445 61 F N 1.217 121.172 119.950 0.009 0.000 2.102 61 F HA -0.149 4.350 4.527 -0.045 0.000 0.298 61 F C 2.510 178.309 175.800 -0.002 0.000 1.105 61 F CA 2.312 60.315 58.000 0.005 0.000 1.239 61 F CB -0.511 38.493 39.000 0.006 0.000 0.991 61 F HN 0.199 nan 8.300 nan 0.000 0.474 62 T N 0.590 115.267 114.554 0.205 0.000 2.746 62 T HA -0.230 4.091 4.350 -0.048 0.000 0.267 62 T C 2.008 176.701 174.700 -0.012 0.000 1.039 62 T CA 1.674 63.828 62.100 0.090 0.000 1.142 62 T CB -0.340 68.593 68.868 0.108 0.000 0.866 62 T HN 0.253 nan 8.240 nan 0.000 0.444 63 K N 1.065 121.466 120.400 0.001 0.000 2.032 63 K HA -0.162 4.129 4.320 -0.048 0.000 0.209 63 K C 2.237 178.803 176.600 -0.056 0.000 1.048 63 K CA 1.516 57.792 56.287 -0.018 0.000 0.927 63 K CB -0.078 32.421 32.500 -0.001 0.000 0.712 63 K HN 0.139 nan 8.250 nan 0.000 0.441 64 K N 0.371 120.718 120.400 -0.090 0.000 2.057 64 K HA -0.110 4.181 4.320 -0.048 0.000 0.207 64 K C 2.147 178.652 176.600 -0.158 0.000 1.049 64 K CA 1.807 58.022 56.287 -0.121 0.000 0.931 64 K CB -0.099 32.309 32.500 -0.153 0.000 0.714 64 K HN 0.219 nan 8.250 nan 0.000 0.440 65 M N 0.092 119.549 119.600 -0.237 0.000 2.132 65 M HA -0.131 4.321 4.480 -0.048 0.000 0.263 65 M C 2.015 178.243 176.300 -0.120 0.000 1.065 65 M CA 1.380 56.543 55.300 -0.228 0.000 1.122 65 M CB 0.120 32.529 32.600 -0.319 0.000 1.365 65 M HN 0.118 nan 8.290 nan 0.000 0.411 66 V N -0.202 119.660 119.914 -0.086 0.000 2.788 66 V HA -0.120 3.971 4.120 -0.048 0.000 0.251 66 V C 1.604 177.672 176.094 -0.043 0.000 1.068 66 V CA 1.683 63.951 62.300 -0.054 0.000 1.090 66 V CB -0.400 31.399 31.823 -0.040 0.000 0.710 66 V HN 0.520 nan 8.190 nan 0.000 0.467 67 E N 0.386 120.558 120.200 -0.046 0.000 2.208 67 E HA -0.134 4.187 4.350 -0.048 0.000 0.193 67 E C 1.309 177.888 176.600 -0.034 0.000 0.988 67 E CA 1.400 57.780 56.400 -0.033 0.000 0.828 67 E CB -0.090 29.592 29.700 -0.030 0.000 0.763 67 E HN 0.710 nan 8.360 nan 0.000 0.478 68 N N 0.066 118.737 118.700 -0.048 0.000 2.268 68 N HA 0.118 4.830 4.740 -0.048 0.000 0.204 68 N C -0.457 175.032 175.510 -0.036 0.000 1.124 68 N CA -0.340 52.685 53.050 -0.042 0.000 0.838 68 N CB 0.819 39.274 38.487 -0.054 0.000 0.994 68 N HN 0.006 nan 8.380 nan 0.000 0.489 69 A N 0.657 123.457 122.820 -0.034 0.000 2.322 69 A HA 0.222 4.513 4.320 -0.048 0.000 0.269 69 A C 1.005 178.580 177.584 -0.015 0.000 1.094 69 A CA -0.312 51.711 52.037 -0.024 0.000 0.807 69 A CB 0.720 19.707 19.000 -0.022 0.000 1.047 69 A HN 0.157 nan 8.150 nan 0.000 0.487 70 K N 0.482 120.876 120.400 -0.009 0.000 2.098 70 K HA 0.030 4.321 4.320 -0.048 0.000 0.203 70 K C -0.110 176.489 176.600 -0.002 0.000 1.051 70 K CA 1.029 57.313 56.287 -0.005 0.000 0.957 70 K CB 0.004 32.502 32.500 -0.004 0.000 0.738 70 K HN 0.593 nan 8.250 nan 0.000 0.447 71 K N 1.013 121.413 120.400 0.000 0.000 2.443 71 K HA 0.374 4.665 4.320 -0.048 0.000 0.252 71 K C -1.042 175.562 176.600 0.006 0.000 0.933 71 K CA -0.513 55.776 56.287 0.003 0.000 0.792 71 K CB 2.238 34.740 32.500 0.004 0.000 1.185 71 K HN -0.133 nan 8.250 nan 0.000 0.425 72 I N 2.693 123.264 120.570 0.001 0.000 2.412 72 I HA 0.341 4.482 4.170 -0.048 0.000 0.296 72 I C -0.157 175.958 176.117 -0.004 0.000 0.987 72 I CA -0.522 60.775 61.300 -0.005 0.000 1.180 72 I CB 1.693 39.674 38.000 -0.032 0.000 1.340 72 I HN 0.667 nan 8.210 nan 0.000 0.455 73 E N 4.153 124.364 120.200 0.018 0.000 2.317 73 E HA 0.609 4.930 4.350 -0.048 0.000 0.270 73 E C -1.111 175.480 176.600 -0.014 0.000 0.885 73 E CA -0.788 55.616 56.400 0.006 0.000 0.760 73 E CB 3.224 32.922 29.700 -0.003 0.000 1.227 73 E HN 0.419 nan 8.360 nan 0.000 0.434 74 V N -0.933 118.902 119.914 -0.132 0.000 2.715 74 V HA 0.622 4.713 4.120 -0.048 0.000 0.310 74 V C -0.521 175.439 176.094 -0.223 0.000 1.054 74 V CA -0.702 61.409 62.300 -0.315 0.000 0.928 74 V CB 1.773 33.121 31.823 -0.791 0.000 1.007 74 V HN 0.792 nan 8.190 nan 0.000 0.437 75 E N 2.818 122.933 120.200 -0.141 0.000 2.279 75 E HA 0.494 4.816 4.350 -0.048 0.000 0.252 75 E C -1.567 175.019 176.600 -0.023 0.000 0.894 75 E CA -0.630 55.785 56.400 0.026 0.000 0.785 75 E CB 1.181 31.121 29.700 0.400 0.000 1.237 75 E HN 0.665 nan 8.360 nan 0.000 0.418 76 F N 1.990 121.973 119.950 0.054 0.000 2.410 76 F HA 0.178 4.676 4.527 -0.048 0.000 0.334 76 F C 1.309 177.181 175.800 0.120 0.000 1.134 76 F CA -0.019 58.012 58.000 0.052 0.000 1.227 76 F CB 0.550 39.568 39.000 0.030 0.000 1.194 76 F HN 0.460 nan 8.300 nan 0.000 0.571 77 D N 0.500 121.073 120.400 0.289 0.000 2.511 77 D HA 0.181 4.793 4.640 -0.048 0.000 0.276 77 D C 0.709 177.120 176.300 0.184 0.000 1.220 77 D CA -0.225 53.921 54.000 0.243 0.000 1.077 77 D CB 0.927 41.836 40.800 0.182 0.000 1.126 77 D HN 0.422 nan 8.370 nan 0.000 0.583 78 K N -0.639 119.842 120.400 0.135 0.000 2.418 78 K HA 0.170 4.462 4.320 -0.048 0.000 0.195 78 K C 1.009 177.653 176.600 0.074 0.000 1.035 78 K CA 0.077 56.425 56.287 0.101 0.000 1.003 78 K CB 0.399 32.947 32.500 0.079 0.000 0.793 78 K HN 0.294 nan 8.250 nan 0.000 0.494 79 G N 0.434 109.278 108.800 0.072 0.000 2.940 79 G HA2 0.116 4.047 3.960 -0.048 0.000 0.164 79 G HA3 0.116 4.047 3.960 -0.048 0.000 0.164 79 G C -0.859 174.056 174.900 0.025 0.000 1.326 79 G CA -0.609 44.520 45.100 0.048 0.000 1.020 79 G HN 0.066 nan 8.290 nan 0.000 0.586 80 Q N 0.006 119.814 119.800 0.012 0.000 2.330 80 Q HA 0.178 4.489 4.340 -0.048 0.000 0.279 80 Q C 0.769 176.762 176.000 -0.011 0.000 1.024 80 Q CA 0.135 55.929 55.803 -0.016 0.000 0.900 80 Q CB 1.150 29.872 28.738 -0.026 0.000 1.221 80 Q HN 0.392 nan 8.270 nan 0.000 0.396 81 R N 0.660 121.118 120.500 -0.070 0.000 2.312 81 R HA 0.063 4.374 4.340 -0.048 0.000 0.205 81 R C 0.438 176.726 176.300 -0.020 0.000 0.904 81 R CA 0.432 56.479 56.100 -0.088 0.000 1.052 81 R CB 0.377 30.372 30.300 -0.508 0.000 1.014 81 R HN 0.723 nan 8.270 nan 0.000 0.503 82 T N -0.932 113.596 114.554 -0.044 0.000 2.903 82 T HA 0.344 4.666 4.350 -0.048 0.000 0.299 82 T C -0.716 173.963 174.700 -0.035 0.000 1.093 82 T CA -1.094 60.980 62.100 -0.043 0.000 1.002 82 T CB 2.634 71.461 68.868 -0.069 0.000 1.127 82 T HN 0.004 nan 8.240 nan 0.000 0.488 83 D N 0.438 120.826 120.400 -0.020 0.000 2.564 83 D HA 0.265 4.877 4.640 -0.048 0.000 0.273 83 D C 1.241 177.498 176.300 -0.072 0.000 1.192 83 D CA -1.028 52.959 54.000 -0.023 0.000 1.080 83 D CB 0.732 41.559 40.800 0.045 0.000 1.160 83 D HN 0.752 nan 8.370 nan 0.000 0.607 84 K N -1.165 119.141 120.400 -0.157 0.000 2.439 84 K HA -0.109 4.182 4.320 -0.048 0.000 0.197 84 K C 0.583 176.939 176.600 -0.406 0.000 1.041 84 K CA 0.851 56.954 56.287 -0.307 0.000 0.970 84 K CB -0.433 31.818 32.500 -0.416 0.000 0.773 84 K HN 0.357 nan 8.250 nan 0.000 0.479 85 Y N 0.557 120.829 120.300 -0.047 0.000 2.457 85 Y HA 0.254 4.776 4.550 -0.047 0.000 0.263 85 Y C 1.480 177.350 175.900 -0.050 0.000 1.164 85 Y CA 0.210 58.284 58.100 -0.044 0.000 1.274 85 Y CB 0.808 39.244 38.460 -0.040 0.000 1.097 85 Y HN 0.368 nan 8.280 nan 0.000 0.523 86 G N 0.566 109.386 108.800 0.032 0.000 2.176 86 G HA2 -0.281 3.650 3.960 -0.048 0.000 0.253 86 G HA3 -0.281 3.650 3.960 -0.048 0.000 0.253 86 G C 0.340 175.218 174.900 -0.036 0.000 0.979 86 G CA -0.401 44.695 45.100 -0.007 0.000 0.641 86 G HN 0.316 nan 8.290 nan 0.000 0.530 87 R N 0.637 121.128 120.500 -0.015 0.000 2.390 87 R HA 0.496 4.807 4.340 -0.048 0.000 0.291 87 R C 1.122 177.320 176.300 -0.170 0.000 1.070 87 R CA 0.051 56.092 56.100 -0.099 0.000 1.014 87 R CB 0.835 31.117 30.300 -0.029 0.000 1.007 87 R HN 0.292 nan 8.270 nan 0.000 0.466 88 G N 2.718 111.261 108.800 -0.429 0.000 2.432 88 G HA2 0.167 4.099 3.960 -0.048 0.000 0.239 88 G HA3 0.167 4.099 3.960 -0.048 0.000 0.239 88 G C -0.249 174.615 174.900 -0.060 0.000 1.291 88 G CA -0.478 44.380 45.100 -0.403 0.000 0.863 88 G HN 0.386 nan 8.290 nan 0.000 0.560 89 L N 2.016 123.329 121.223 0.150 0.000 2.277 89 L HA 0.650 4.961 4.340 -0.048 0.000 0.284 89 L C 0.417 177.339 176.870 0.087 0.000 1.028 89 L CA -0.362 54.542 54.840 0.106 0.000 0.835 89 L CB 1.112 43.215 42.059 0.072 0.000 1.215 89 L HN 0.712 nan 8.230 nan 0.000 0.425 90 A N 2.642 125.430 122.820 -0.053 0.000 2.609 90 A HA 0.746 5.037 4.320 -0.048 0.000 0.291 90 A C -1.865 175.518 177.584 -0.334 0.000 1.096 90 A CA -0.534 51.354 52.037 -0.248 0.000 0.684 90 A CB 1.064 19.857 19.000 -0.344 0.000 1.282 90 A HN 0.416 nan 8.150 nan 0.000 0.412 91 Y N 0.519 120.790 120.300 -0.049 0.000 2.313 91 Y HA 0.584 5.105 4.550 -0.048 0.000 0.332 91 Y C 0.409 176.182 175.900 -0.211 0.000 1.071 91 Y CA -0.402 57.638 58.100 -0.101 0.000 1.169 91 Y CB 0.936 39.409 38.460 0.022 0.000 1.192 91 Y HN 0.378 nan 8.280 nan 0.000 0.487 92 I N 4.222 124.685 120.570 -0.178 0.000 2.404 92 I HA 0.265 4.406 4.170 -0.048 0.000 0.293 92 I C -1.109 174.840 176.117 -0.280 0.000 0.992 92 I CA -1.015 60.170 61.300 -0.192 0.000 1.149 92 I CB 1.338 39.233 38.000 -0.174 0.000 1.315 92 I HN 0.538 nan 8.210 nan 0.000 0.446 93 Y N 3.798 124.059 120.300 -0.065 0.000 2.352 93 Y HA 0.599 5.121 4.550 -0.046 0.000 0.339 93 Y C 0.322 176.193 175.900 -0.048 0.000 0.992 93 Y CA -0.778 57.297 58.100 -0.041 0.000 1.100 93 Y CB 2.067 40.505 38.460 -0.037 0.000 1.192 93 Y HN 0.591 nan 8.280 nan 0.000 0.458 94 A N 2.544 125.414 122.820 0.084 0.000 2.273 94 A HA 0.511 4.802 4.320 -0.048 0.000 0.315 94 A C -0.549 177.062 177.584 0.044 0.000 1.256 94 A CA -0.746 51.310 52.037 0.033 0.000 0.851 94 A CB 0.071 19.062 19.000 -0.016 0.000 1.172 94 A HN 0.894 nan 8.150 nan 0.000 0.508 95 D N 2.180 122.601 120.400 0.035 0.000 2.697 95 D HA -0.214 4.397 4.640 -0.048 0.000 0.235 95 D C 1.265 177.592 176.300 0.046 0.000 1.167 95 D CA 2.502 56.519 54.000 0.027 0.000 0.656 95 D CB -1.209 39.597 40.800 0.010 0.000 1.025 95 D HN 1.838 nan 8.370 nan 0.000 0.419 96 G N -0.612 108.232 108.800 0.073 0.000 2.245 96 G HA2 -0.392 3.539 3.960 -0.048 0.000 0.264 96 G HA3 -0.392 3.539 3.960 -0.048 0.000 0.264 96 G C 0.329 175.342 174.900 0.187 0.000 0.985 96 G CA 0.826 45.975 45.100 0.082 0.000 0.625 96 G HN 0.505 nan 8.290 nan 0.000 0.536 97 K N 0.529 121.030 120.400 0.169 0.000 2.211 97 K HA 0.601 4.893 4.320 -0.048 0.000 0.275 97 K C 0.419 177.063 176.600 0.073 0.000 1.024 97 K CA -0.618 55.748 56.287 0.131 0.000 0.887 97 K CB 1.545 34.082 32.500 0.061 0.000 1.084 97 K HN 0.232 nan 8.250 nan 0.000 0.463 98 M N 4.390 123.968 119.600 -0.036 0.000 2.227 98 M HA -0.017 4.434 4.480 -0.048 0.000 0.349 98 M C 0.675 176.859 176.300 -0.194 0.000 1.443 98 M CA -0.016 55.045 55.300 -0.400 0.000 1.110 98 M CB 0.850 33.141 32.600 -0.515 0.000 1.773 98 M HN 0.534 nan 8.290 nan 0.000 0.463 99 V N 4.850 124.658 119.914 -0.176 0.000 2.407 99 V HA -0.292 3.799 4.120 -0.048 0.000 0.248 99 V C 1.606 177.694 176.094 -0.010 0.000 1.055 99 V CA 2.144 64.423 62.300 -0.036 0.000 1.049 99 V CB -1.073 30.731 31.823 -0.032 0.000 0.662 99 V HN 0.834 nan 8.190 nan 0.000 0.455 100 N N 0.218 118.879 118.700 -0.066 0.000 2.120 100 N HA -0.182 4.529 4.740 -0.048 0.000 0.188 100 N C 1.923 177.407 175.510 -0.045 0.000 1.024 100 N CA 1.409 54.446 53.050 -0.021 0.000 0.852 100 N CB -0.339 38.170 38.487 0.037 0.000 1.003 100 N HN 0.483 nan 8.380 nan 0.000 0.424 101 E N 0.819 120.960 120.200 -0.098 0.000 2.072 101 E HA -0.062 4.259 4.350 -0.048 0.000 0.191 101 E C 1.807 178.363 176.600 -0.073 0.000 0.985 101 E CA 0.937 57.253 56.400 -0.140 0.000 0.801 101 E CB -0.130 29.440 29.700 -0.217 0.000 0.750 101 E HN 0.317 nan 8.360 nan 0.000 0.452 102 A N 1.408 124.228 122.820 0.000 0.000 1.908 102 A HA -0.176 4.116 4.320 -0.048 0.000 0.218 102 A C 2.435 179.996 177.584 -0.039 0.000 1.181 102 A CA 1.392 53.483 52.037 0.089 0.000 0.627 102 A CB -0.811 18.361 19.000 0.285 0.000 0.818 102 A HN 0.298 nan 8.150 nan 0.000 0.445 103 L N -1.030 120.161 121.223 -0.052 0.000 2.042 103 L HA -0.170 4.142 4.340 -0.048 0.000 0.210 103 L C 2.557 179.302 176.870 -0.209 0.000 1.076 103 L CA 1.429 56.120 54.840 -0.247 0.000 0.749 103 L CB -0.505 41.495 42.059 -0.099 0.000 0.893 103 L HN 0.332 nan 8.230 nan 0.000 0.432 104 V N -0.217 119.633 119.914 -0.106 0.000 2.427 104 V HA -0.249 3.843 4.120 -0.048 0.000 0.248 104 V C 2.790 178.857 176.094 -0.044 0.000 1.051 104 V CA 1.596 63.864 62.300 -0.054 0.000 1.048 104 V CB -0.222 31.577 31.823 -0.039 0.000 0.666 104 V HN 0.424 nan 8.190 nan 0.000 0.456 105 R N 0.340 120.794 120.500 -0.076 0.000 2.120 105 R HA -0.090 4.221 4.340 -0.048 0.000 0.234 105 R C 2.020 178.285 176.300 -0.058 0.000 1.123 105 R CA 1.592 57.659 56.100 -0.054 0.000 0.975 105 R CB -0.521 29.756 30.300 -0.038 0.000 0.866 105 R HN 0.520 nan 8.270 nan 0.000 0.446 106 Q N -0.561 119.154 119.800 -0.141 0.000 2.403 106 Q HA 0.193 4.505 4.340 -0.048 0.000 0.203 106 Q C 0.477 176.384 176.000 -0.154 0.000 0.932 106 Q CA 0.735 56.430 55.803 -0.180 0.000 0.945 106 Q CB 0.464 28.950 28.738 -0.420 0.000 1.045 106 Q HN 0.566 nan 8.270 nan 0.000 0.511 107 G N 1.456 110.212 108.800 -0.072 0.000 2.221 107 G HA2 -0.258 3.674 3.960 -0.048 0.000 0.265 107 G HA3 -0.258 3.674 3.960 -0.048 0.000 0.265 107 G C 0.422 175.124 174.900 -0.329 0.000 1.041 107 G CA 0.340 45.392 45.100 -0.079 0.000 0.807 107 G HN 0.421 nan 8.290 nan 0.000 0.502 108 L N -0.719 120.324 121.223 -0.301 0.000 2.857 108 L HA 0.657 4.969 4.340 -0.048 0.000 0.249 108 L C 1.003 177.739 176.870 -0.223 0.000 1.172 108 L CA 0.548 55.204 54.840 -0.307 0.000 0.980 108 L CB 0.279 42.142 42.059 -0.328 0.000 1.299 108 L HN 0.640 nan 8.230 nan 0.000 0.535 109 A N -0.099 122.605 122.820 -0.193 0.000 2.605 109 A HA 0.638 4.929 4.320 -0.048 0.000 0.294 109 A C -1.251 176.295 177.584 -0.062 0.000 1.062 109 A CA -0.734 51.233 52.037 -0.117 0.000 0.682 109 A CB 1.489 20.448 19.000 -0.067 0.000 1.278 109 A HN 0.004 nan 8.150 nan 0.000 0.410 110 K N 0.591 120.972 120.400 -0.031 0.000 2.166 110 K HA 0.633 4.924 4.320 -0.048 0.000 0.245 110 K C -0.583 176.058 176.600 0.069 0.000 0.967 110 K CA -0.854 55.479 56.287 0.077 0.000 0.863 110 K CB 2.012 34.554 32.500 0.069 0.000 1.107 110 K HN 0.400 nan 8.250 nan 0.000 0.436 111 V N 2.200 122.168 119.914 0.090 0.000 2.572 111 V HA 0.075 4.167 4.120 -0.048 0.000 0.291 111 V C 0.660 176.781 176.094 0.045 0.000 1.039 111 V CA -0.188 62.142 62.300 0.050 0.000 1.055 111 V CB 0.689 32.531 31.823 0.030 0.000 0.969 111 V HN 0.914 nan 8.190 nan 0.000 0.482 112 A N 4.492 127.336 122.820 0.039 0.000 2.267 112 A HA 0.422 4.714 4.320 -0.048 0.000 0.271 112 A C -0.329 177.265 177.584 0.016 0.000 1.131 112 A CA -0.330 51.738 52.037 0.051 0.000 0.818 112 A CB 0.016 19.055 19.000 0.065 0.000 1.118 112 A HN 0.776 nan 8.150 nan 0.000 0.501 113 Y N 0.090 120.330 120.300 -0.100 0.000 2.526 113 Y HA 0.331 4.852 4.550 -0.049 0.000 0.330 113 Y C 0.062 175.743 175.900 -0.366 0.000 1.156 113 Y CA 0.645 58.610 58.100 -0.224 0.000 1.419 113 Y CB 0.419 38.719 38.460 -0.266 0.000 1.250 113 Y HN 0.338 nan 8.280 nan 0.000 0.540 114 V N 7.444 126.968 119.914 -0.650 0.000 2.439 114 V HA 0.133 4.224 4.120 -0.048 0.000 0.282 114 V C -1.049 174.810 176.094 -0.392 0.000 1.039 114 V CA -0.787 61.285 62.300 -0.380 0.000 0.913 114 V CB 0.775 32.462 31.823 -0.227 0.000 0.983 114 V HN 0.537 nan 8.190 nan 0.000 0.460 115 Y N 3.864 124.203 120.300 0.066 0.000 2.417 115 Y HA 0.409 4.929 4.550 -0.049 0.000 0.336 115 Y C 0.783 176.714 175.900 0.053 0.000 0.961 115 Y CA -1.012 57.141 58.100 0.088 0.000 1.215 115 Y CB 0.843 39.367 38.460 0.106 0.000 1.120 115 Y HN 0.503 nan 8.280 nan 0.000 0.499 116 K N 4.441 124.943 120.400 0.170 0.000 2.319 116 K HA 0.140 4.431 4.320 -0.048 0.000 0.265 116 K C -1.850 174.818 176.600 0.113 0.000 1.000 116 K CA -1.329 55.024 56.287 0.111 0.000 0.943 116 K CB 0.535 33.078 32.500 0.072 0.000 0.950 116 K HN 0.358 nan 8.250 nan 0.000 0.485 117 P HA 0.108 nan 4.420 nan 0.000 0.259 117 P C -0.785 176.567 177.300 0.087 0.000 1.530 117 P CA -0.119 63.026 63.100 0.075 0.000 1.022 117 P CB 0.126 31.862 31.700 0.059 0.000 1.514 118 N N 2.021 120.785 118.700 0.107 0.000 3.124 118 N HA 0.066 4.777 4.740 -0.048 0.000 0.284 118 N C 0.347 175.934 175.510 0.127 0.000 1.209 118 N CA 0.085 53.203 53.050 0.114 0.000 1.149 118 N CB -0.780 37.769 38.487 0.103 0.000 1.434 118 N HN 0.470 nan 8.380 nan 0.000 0.529 119 N N -2.224 116.547 118.700 0.118 0.000 2.301 119 N HA 0.040 4.751 4.740 -0.048 0.000 0.247 119 N C 0.282 175.843 175.510 0.084 0.000 1.347 119 N CA -0.295 52.819 53.050 0.106 0.000 0.844 119 N CB 0.236 38.756 38.487 0.055 0.000 1.332 119 N HN -0.173 nan 8.380 nan 0.000 0.494 120 T N 0.293 114.883 114.554 0.060 0.000 2.684 120 T HA -0.152 4.169 4.350 -0.048 0.000 0.267 120 T C 0.831 175.431 174.700 -0.166 0.000 1.036 120 T CA 1.259 63.294 62.100 -0.109 0.000 1.148 120 T CB -0.313 68.406 68.868 -0.247 0.000 0.863 120 T HN 0.434 nan 8.240 nan 0.000 0.436 121 H N 0.722 119.795 119.070 0.005 0.000 2.567 121 H HA 0.286 4.813 4.556 -0.049 0.000 0.294 121 H C 1.880 177.233 175.328 0.042 0.000 1.050 121 H CA -0.092 55.924 56.048 -0.053 0.000 1.168 121 H CB -0.114 29.454 29.762 -0.323 0.000 1.422 121 H HN 0.569 nan 8.280 nan 0.000 0.562 122 E N 1.106 121.391 120.200 0.142 0.000 2.051 122 E HA -0.170 4.151 4.350 -0.048 0.000 0.192 122 E C 1.412 178.055 176.600 0.071 0.000 0.991 122 E CA 0.888 57.346 56.400 0.096 0.000 0.799 122 E CB 0.348 30.078 29.700 0.050 0.000 0.748 122 E HN 0.493 nan 8.360 nan 0.000 0.449 123 Q N -0.685 119.161 119.800 0.076 0.000 2.119 123 Q HA -0.207 4.105 4.340 -0.048 0.000 0.201 123 Q C 2.219 178.280 176.000 0.102 0.000 0.972 123 Q CA 1.461 57.302 55.803 0.063 0.000 0.847 123 Q CB -0.284 28.486 28.738 0.052 0.000 0.903 123 Q HN 0.404 nan 8.270 nan 0.000 0.433 124 H N 0.844 119.926 119.070 0.021 0.000 2.352 124 H HA -0.136 4.393 4.556 -0.046 0.000 0.299 124 H C 1.673 176.997 175.328 -0.006 0.000 1.097 124 H CA 1.398 57.447 56.048 0.003 0.000 1.311 124 H CB -0.065 29.695 29.762 -0.004 0.000 1.377 124 H HN 0.076 nan 8.280 nan 0.000 0.504 125 L N 0.451 121.600 121.223 -0.124 0.000 2.093 125 L HA -0.021 4.290 4.340 -0.048 0.000 0.208 125 L C 2.655 179.472 176.870 -0.088 0.000 1.085 125 L CA 1.398 56.135 54.840 -0.171 0.000 0.755 125 L CB -0.844 41.180 42.059 -0.058 0.000 0.904 125 L HN 0.236 nan 8.230 nan 0.000 0.435 126 R N -0.505 119.974 120.500 -0.034 0.000 2.115 126 R HA -0.134 4.177 4.340 -0.048 0.000 0.230 126 R C 2.197 178.470 176.300 -0.045 0.000 1.111 126 R CA 0.967 57.048 56.100 -0.033 0.000 0.976 126 R CB -0.081 30.206 30.300 -0.022 0.000 0.870 126 R HN 0.349 nan 8.270 nan 0.000 0.445 127 K N -0.250 120.137 120.400 -0.021 0.000 2.057 127 K HA -0.042 4.249 4.320 -0.048 0.000 0.206 127 K C 2.115 178.690 176.600 -0.043 0.000 1.050 127 K CA 1.498 57.776 56.287 -0.014 0.000 0.935 127 K CB 0.033 32.562 32.500 0.048 0.000 0.715 127 K HN 0.002 nan 8.250 nan 0.000 0.439 128 S N 0.926 116.583 115.700 -0.071 0.000 2.402 128 S HA -0.152 4.290 4.470 -0.048 0.000 0.229 128 S C 1.840 176.395 174.600 -0.075 0.000 1.021 128 S CA 0.991 59.142 58.200 -0.081 0.000 0.974 128 S CB -0.063 63.056 63.200 -0.135 0.000 0.800 128 S HN 0.347 nan 8.310 nan 0.000 0.484 129 E N 1.296 121.453 120.200 -0.073 0.000 2.106 129 E HA -0.117 4.204 4.350 -0.048 0.000 0.192 129 E C 2.122 178.595 176.600 -0.211 0.000 0.984 129 E CA 0.914 57.274 56.400 -0.067 0.000 0.806 129 E CB -0.202 29.487 29.700 -0.018 0.000 0.750 129 E HN 0.480 nan 8.360 nan 0.000 0.458 130 A N 0.774 123.484 122.820 -0.185 0.000 1.933 130 A HA -0.252 4.039 4.320 -0.048 0.000 0.218 130 A C 2.102 179.556 177.584 -0.217 0.000 1.175 130 A CA 1.772 53.672 52.037 -0.228 0.000 0.628 130 A CB -0.569 18.342 19.000 -0.148 0.000 0.814 130 A HN 0.291 nan 8.150 nan 0.000 0.444 131 Q N -0.234 119.480 119.800 -0.143 0.000 2.079 131 Q HA 0.011 4.322 4.340 -0.048 0.000 0.200 131 Q C 2.039 177.969 176.000 -0.115 0.000 0.974 131 Q CA 2.028 57.768 55.803 -0.105 0.000 0.840 131 Q CB -0.562 28.140 28.738 -0.059 0.000 0.898 131 Q HN 0.550 nan 8.270 nan 0.000 0.430 132 A N 0.490 123.241 122.820 -0.115 0.000 1.972 132 A HA -0.191 4.100 4.320 -0.048 0.000 0.219 132 A C 1.859 179.335 177.584 -0.181 0.000 1.169 132 A CA 1.626 53.629 52.037 -0.056 0.000 0.635 132 A CB -0.386 18.669 19.000 0.091 0.000 0.810 132 A HN 0.409 nan 8.150 nan 0.000 0.446 133 K N -0.173 119.899 120.400 -0.547 0.000 2.103 133 K HA -0.111 4.181 4.320 -0.048 0.000 0.204 133 K C 2.116 178.533 176.600 -0.306 0.000 1.052 133 K CA 1.392 57.211 56.287 -0.779 0.000 0.945 133 K CB -0.146 31.653 32.500 -1.168 0.000 0.722 133 K HN 0.544 nan 8.250 nan 0.000 0.443 134 K N 2.080 122.339 120.400 -0.235 0.000 2.057 134 K HA -0.163 4.128 4.320 -0.048 0.000 0.207 134 K C 1.410 177.966 176.600 -0.074 0.000 1.049 134 K CA 1.529 57.736 56.287 -0.132 0.000 0.931 134 K CB 0.117 32.549 32.500 -0.113 0.000 0.714 134 K HN 0.117 nan 8.250 nan 0.000 0.440 135 E N 0.676 120.841 120.200 -0.059 0.000 2.502 135 E HA -0.022 4.299 4.350 -0.048 0.000 0.194 135 E C -0.585 176.022 176.600 0.011 0.000 1.062 135 E CA 0.093 56.482 56.400 -0.018 0.000 0.867 135 E CB 0.183 29.877 29.700 -0.010 0.000 0.888 135 E HN 0.217 nan 8.360 nan 0.000 0.510 136 K N 0.853 121.267 120.400 0.023 0.000 3.156 136 K HA -0.204 4.087 4.320 -0.048 0.000 0.266 136 K C -0.588 176.076 176.600 0.106 0.000 0.966 136 K CA 0.285 56.625 56.287 0.089 0.000 0.719 136 K CB -1.781 30.756 32.500 0.061 0.000 1.333 136 K HN 0.248 nan 8.250 nan 0.000 0.468 137 L N 1.160 122.458 121.223 0.124 0.000 2.331 137 L HA 0.120 4.431 4.340 -0.048 0.000 0.278 137 L C 1.532 178.386 176.870 -0.027 0.000 1.106 137 L CA -0.286 54.591 54.840 0.061 0.000 0.824 137 L CB 0.572 42.657 42.059 0.044 0.000 1.142 137 L HN 0.367 nan 8.230 nan 0.000 0.443 138 N N 1.922 120.555 118.700 -0.111 0.000 2.057 138 N HA -0.368 4.344 4.740 -0.048 0.000 0.158 138 N C 1.191 176.210 175.510 -0.818 0.000 0.489 138 N CA 2.405 55.211 53.050 -0.408 0.000 1.377 138 N CB -0.718 37.488 38.487 -0.469 0.000 1.348 138 N HN 0.606 nan 8.380 nan 0.000 0.413 139 I N -0.021 119.884 120.570 -1.108 0.000 2.335 139 I HA -0.212 3.929 4.170 -0.048 0.000 0.251 139 I C 1.563 177.272 176.117 -0.680 0.000 1.129 139 I CA 1.513 62.180 61.300 -1.055 0.000 1.402 139 I CB -0.301 36.996 38.000 -1.171 0.000 1.069 139 I HN 0.408 nan 8.210 nan 0.000 0.424 140 W N 0.603 121.773 121.300 -0.216 0.000 3.353 140 W HA 0.107 4.747 4.660 -0.034 0.000 0.304 140 W C 1.630 178.106 176.519 -0.072 0.000 1.273 140 W CA -0.406 56.870 57.345 -0.115 0.000 1.773 140 W CB -0.134 29.265 29.460 -0.103 0.000 1.095 140 W HN 0.011 nan 8.180 nan 0.000 0.676 141 S N 0.000 115.746 115.700 0.077 0.000 2.498 141 S HA 0.000 4.441 4.470 -0.048 0.000 0.327 141 S CA 0.000 58.251 58.200 0.085 0.000 1.107 141 S CB 0.000 63.248 63.200 0.080 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517