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 1f37_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEFKHVFVCV QDRPPGHPQG SCAQRGSREV FQAFMEKIQT DPQLFMTTVI DATA SEQUENCE TPTGCMNACM MGPVVVVYPD GVWYGQVKPE DVDEIVEKHL KGGEPVERLV DATA SEQUENCE ISKGKPPGM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 1 A CB 0.000 18.978 19.000 -0.036 0.000 0.831 2 E N -2.683 117.524 120.200 0.013 0.000 3.554 2 E HA 0.552 4.902 4.350 -0.000 0.000 0.211 2 E C -1.431 175.248 176.600 0.131 0.000 1.225 2 E CA 0.120 56.553 56.400 0.056 0.000 1.019 2 E CB 1.049 30.783 29.700 0.057 0.000 3.139 2 E HN 0.866 nan 8.360 nan 0.000 0.650 3 F N 1.156 121.094 119.950 -0.020 0.000 2.651 3 F HA 0.473 5.000 4.527 0.000 0.000 0.327 3 F C -2.147 173.651 175.800 -0.004 0.000 1.133 3 F CA -0.405 57.580 58.000 -0.025 0.000 1.076 3 F CB 1.329 40.320 39.000 -0.015 0.000 1.315 3 F HN -0.013 nan 8.300 nan 0.000 0.499 4 K N 4.471 124.204 120.400 -1.112 0.000 2.513 4 K HA 0.286 4.606 4.320 -0.000 0.000 0.251 4 K C -1.856 174.192 176.600 -0.921 0.000 0.939 4 K CA -0.837 54.961 56.287 -0.815 0.000 0.793 4 K CB 2.412 34.665 32.500 -0.410 0.000 1.241 4 K HN 0.795 nan 8.250 nan 0.000 0.431 5 H N 1.993 120.667 119.070 -0.660 0.000 2.595 5 H HA 0.348 4.904 4.556 -0.000 0.000 0.313 5 H C -1.034 174.108 175.328 -0.311 0.000 1.023 5 H CA -0.935 54.853 56.048 -0.433 0.000 1.218 5 H CB 0.906 30.600 29.762 -0.112 0.000 1.403 5 H HN 0.171 nan 8.280 nan 0.000 0.477 6 V N 6.777 126.578 119.914 -0.188 0.000 2.407 6 V HA 0.185 4.305 4.120 -0.000 0.000 0.278 6 V C -0.522 175.355 176.094 -0.362 0.000 1.037 6 V CA -0.328 61.807 62.300 -0.275 0.000 0.900 6 V CB 0.575 32.136 31.823 -0.436 0.000 0.983 6 V HN 0.590 nan 8.190 nan 0.000 0.459 7 F N 3.588 123.422 119.950 -0.193 0.000 2.426 7 F HA 0.595 5.122 4.527 -0.000 0.000 0.348 7 F C 0.002 175.710 175.800 -0.153 0.000 1.124 7 F CA -0.741 57.165 58.000 -0.157 0.000 1.008 7 F CB 1.956 40.840 39.000 -0.194 0.000 1.139 7 F HN 0.172 nan 8.300 nan 0.000 0.452 8 V N 3.186 123.144 119.914 0.074 0.000 2.357 8 V HA 0.181 4.301 4.120 -0.000 0.000 0.284 8 V C -0.195 175.919 176.094 0.033 0.000 1.018 8 V CA -1.096 61.242 62.300 0.062 0.000 0.841 8 V CB 1.544 33.466 31.823 0.164 0.000 0.991 8 V HN 0.949 nan 8.190 nan 0.000 0.437 9 C N 6.718 126.040 119.300 0.036 0.000 2.651 9 C HA 0.387 4.847 4.460 -0.000 0.000 0.410 9 C C 1.276 176.258 174.990 -0.014 0.000 1.372 9 C CA 0.296 59.321 59.018 0.011 0.000 1.707 9 C CB -0.478 27.282 27.740 0.034 0.000 2.501 9 C HN 0.926 nan 8.230 nan 0.000 0.598 10 V N 3.741 123.615 119.914 -0.066 0.000 2.988 10 V HA 0.282 4.402 4.120 -0.000 0.000 0.356 10 V C 0.186 176.243 176.094 -0.062 0.000 1.380 10 V CA -0.170 62.081 62.300 -0.082 0.000 1.184 10 V CB -0.826 30.879 31.823 -0.197 0.000 1.204 10 V HN 0.913 nan 8.190 nan 0.000 0.530 11 Q N 1.607 121.381 119.800 -0.043 0.000 2.361 11 Q HA 0.350 4.690 4.340 -0.000 0.000 0.276 11 Q C -0.630 175.346 176.000 -0.042 0.000 1.022 11 Q CA 0.934 56.710 55.803 -0.044 0.000 0.898 11 Q CB 0.997 29.711 28.738 -0.040 0.000 1.246 11 Q HN 0.721 nan 8.270 nan 0.000 0.410 12 D N 1.754 122.127 120.400 -0.047 0.000 2.601 12 D HA 0.547 5.187 4.640 -0.000 0.000 0.230 12 D C -1.313 174.952 176.300 -0.059 0.000 1.106 12 D CA -0.522 53.454 54.000 -0.041 0.000 0.873 12 D CB 1.085 41.870 40.800 -0.024 0.000 1.515 12 D HN 0.594 nan 8.370 nan 0.000 0.468 13 R N 2.077 122.542 120.500 -0.058 0.000 2.698 13 R HA 0.490 4.830 4.340 -0.000 0.000 0.275 13 R C -2.462 173.838 176.300 -0.001 0.000 1.001 13 R CA -1.783 54.276 56.100 -0.069 0.000 0.896 13 R CB 1.716 31.889 30.300 -0.211 0.000 1.218 13 R HN 0.293 nan 8.270 nan 0.000 0.462 14 P HA 0.024 nan 4.420 nan 0.000 0.267 14 P C -1.966 175.372 177.300 0.063 0.000 1.201 14 P CA -0.908 62.221 63.100 0.048 0.000 0.775 14 P CB 0.238 31.972 31.700 0.057 0.000 0.854 15 P HA -0.153 nan 4.420 nan 0.000 0.220 15 P C 1.328 178.661 177.300 0.055 0.000 1.144 15 P CA 1.775 64.902 63.100 0.045 0.000 0.800 15 P CB -0.267 31.452 31.700 0.031 0.000 0.772 16 G N -2.423 106.412 108.800 0.059 0.000 2.683 16 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.213 16 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.213 16 G C 0.168 175.101 174.900 0.055 0.000 1.142 16 G CA -0.045 45.081 45.100 0.044 0.000 0.793 16 G HN 0.333 nan 8.290 nan 0.000 0.534 17 H N 1.457 120.531 119.070 0.007 0.000 3.046 17 H HA 0.207 4.763 4.556 -0.000 0.000 0.303 17 H C -0.955 174.378 175.328 0.009 0.000 1.002 17 H CA -1.214 54.838 56.048 0.008 0.000 1.460 17 H CB 1.501 31.268 29.762 0.008 0.000 1.493 17 H HN -0.019 nan 8.280 nan 0.000 0.559 18 P HA -0.234 nan 4.420 nan 0.000 0.216 18 P C 0.869 178.254 177.300 0.142 0.000 1.154 18 P CA 1.522 64.655 63.100 0.056 0.000 0.865 18 P CB 0.223 31.908 31.700 -0.026 0.000 0.789 19 Q N -1.135 118.840 119.800 0.292 0.000 2.369 19 Q HA 0.102 4.442 4.340 -0.000 0.000 0.206 19 Q C 1.373 177.437 176.000 0.106 0.000 0.963 19 Q CA 0.602 56.518 55.803 0.188 0.000 0.894 19 Q CB -0.416 28.437 28.738 0.192 0.000 0.965 19 Q HN 0.254 nan 8.270 nan 0.000 0.475 20 G N 1.500 110.370 108.800 0.116 0.000 2.564 20 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.273 20 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.273 20 G C -0.147 174.740 174.900 -0.021 0.000 1.242 20 G CA 0.144 45.269 45.100 0.042 0.000 0.951 20 G HN 0.696 nan 8.290 nan 0.000 0.564 21 S N -3.449 112.245 115.700 -0.009 0.000 2.595 21 S HA 0.463 4.933 4.470 -0.000 0.000 0.270 21 S C 0.704 175.307 174.600 0.005 0.000 1.145 21 S CA 0.346 58.532 58.200 -0.022 0.000 0.825 21 S CB 1.032 64.203 63.200 -0.049 0.000 1.107 21 S HN 1.600 nan 8.310 nan 0.000 0.461 22 C N 1.124 120.431 119.300 0.011 0.000 2.425 22 C HA 0.104 4.564 4.460 -0.000 0.000 0.277 22 C C 3.126 178.133 174.990 0.028 0.000 1.280 22 C CA 1.355 60.392 59.018 0.031 0.000 1.744 22 C CB -1.940 25.824 27.740 0.039 0.000 1.989 22 C HN 0.996 nan 8.230 nan 0.000 0.491 23 A N -0.108 122.719 122.820 0.012 0.000 1.972 23 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 23 A C 2.082 179.677 177.584 0.019 0.000 1.169 23 A CA 1.580 53.625 52.037 0.013 0.000 0.635 23 A CB -0.542 18.456 19.000 -0.004 0.000 0.810 23 A HN 0.750 nan 8.150 nan 0.000 0.446 24 Q N -0.922 118.887 119.800 0.015 0.000 2.245 24 Q HA 0.002 4.342 4.340 -0.000 0.000 0.201 24 Q C 1.629 177.645 176.000 0.026 0.000 0.955 24 Q CA 0.736 56.550 55.803 0.019 0.000 0.870 24 Q CB 0.020 28.769 28.738 0.018 0.000 0.945 24 Q HN 0.589 nan 8.270 nan 0.000 0.461 25 R N -0.468 120.050 120.500 0.030 0.000 2.335 25 R HA 0.105 4.445 4.340 -0.000 0.000 0.223 25 R C 0.489 176.813 176.300 0.041 0.000 0.940 25 R CA 0.529 56.650 56.100 0.036 0.000 1.086 25 R CB 0.435 30.759 30.300 0.040 0.000 1.073 25 R HN 0.276 nan 8.270 nan 0.000 0.504 26 G N 1.204 110.028 108.800 0.041 0.000 2.142 26 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.225 26 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.225 26 G C 0.784 175.724 174.900 0.067 0.000 1.015 26 G CA 0.479 45.607 45.100 0.048 0.000 0.716 26 G HN 0.441 nan 8.290 nan 0.000 0.508 27 S N -0.639 115.104 115.700 0.071 0.000 2.461 27 S HA 0.049 4.519 4.470 -0.000 0.000 0.228 27 S C 2.120 176.800 174.600 0.134 0.000 1.005 27 S CA 1.081 59.342 58.200 0.100 0.000 0.942 27 S CB -0.135 63.112 63.200 0.079 0.000 0.776 27 S HN 0.629 nan 8.310 nan 0.000 0.514 28 R N 1.010 121.573 120.500 0.105 0.000 2.092 28 R HA 0.042 4.382 4.340 -0.000 0.000 0.231 28 R C 2.119 178.533 176.300 0.191 0.000 1.119 28 R CA 1.470 57.656 56.100 0.144 0.000 0.970 28 R CB -0.298 30.054 30.300 0.086 0.000 0.864 28 R HN 0.434 nan 8.270 nan 0.000 0.440 29 E N 0.381 120.656 120.200 0.125 0.000 2.106 29 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 29 E C 2.019 178.684 176.600 0.108 0.000 0.984 29 E CA 0.811 57.268 56.400 0.095 0.000 0.806 29 E CB -0.141 29.591 29.700 0.054 0.000 0.750 29 E HN 0.020 nan 8.360 nan 0.000 0.458 30 V N 0.713 120.715 119.914 0.146 0.000 2.295 30 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 30 V C 1.963 178.259 176.094 0.337 0.000 1.049 30 V CA 1.860 64.272 62.300 0.186 0.000 1.024 30 V CB -0.525 31.436 31.823 0.230 0.000 0.648 30 V HN 0.249 nan 8.190 nan 0.000 0.447 31 F N 1.134 121.199 119.950 0.193 0.000 2.069 31 F HA -0.266 4.261 4.527 0.000 0.000 0.298 31 F C 2.557 178.454 175.800 0.163 0.000 1.113 31 F CA 2.207 60.318 58.000 0.186 0.000 1.214 31 F CB -0.503 38.548 39.000 0.085 0.000 0.978 31 F HN 0.165 nan 8.300 nan 0.000 0.474 32 Q N 0.173 120.032 119.800 0.099 0.000 2.124 32 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 32 Q C 2.456 178.405 176.000 -0.086 0.000 0.977 32 Q CA 1.476 57.246 55.803 -0.055 0.000 0.850 32 Q CB -0.561 28.213 28.738 0.060 0.000 0.901 32 Q HN 0.568 nan 8.270 nan 0.000 0.429 33 A N 0.689 123.485 122.820 -0.040 0.000 1.865 33 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 33 A C 1.826 179.315 177.584 -0.159 0.000 1.191 33 A CA 1.407 53.374 52.037 -0.117 0.000 0.623 33 A CB -1.008 17.891 19.000 -0.168 0.000 0.826 33 A HN 0.349 nan 8.150 nan 0.000 0.444 34 F N -0.649 119.206 119.950 -0.158 0.000 2.120 34 F HA -0.243 4.284 4.527 0.000 0.000 0.300 34 F C 2.575 178.238 175.800 -0.229 0.000 1.095 34 F CA 1.597 59.488 58.000 -0.181 0.000 1.249 34 F CB -0.257 38.631 39.000 -0.186 0.000 0.995 34 F HN 0.112 nan 8.300 nan 0.000 0.480 35 M N -0.373 119.133 119.600 -0.156 0.000 2.296 35 M HA -0.150 4.330 4.480 -0.000 0.000 0.265 35 M C 1.806 178.031 176.300 -0.124 0.000 1.064 35 M CA 1.429 56.597 55.300 -0.220 0.000 1.109 35 M CB -1.115 31.249 32.600 -0.393 0.000 1.396 35 M HN 0.266 nan 8.290 nan 0.000 0.430 36 E N -0.574 119.562 120.200 -0.107 0.000 2.299 36 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 36 E C 1.879 178.437 176.600 -0.069 0.000 0.998 36 E CA 0.535 56.887 56.400 -0.081 0.000 0.851 36 E CB 0.108 29.762 29.700 -0.078 0.000 0.795 36 E HN 0.203 nan 8.360 nan 0.000 0.492 37 K N 0.972 121.329 120.400 -0.073 0.000 2.116 37 K HA -0.015 4.305 4.320 -0.000 0.000 0.203 37 K C 1.776 178.368 176.600 -0.014 0.000 1.052 37 K CA 0.552 56.805 56.287 -0.057 0.000 0.952 37 K CB 0.062 32.510 32.500 -0.087 0.000 0.729 37 K HN 0.002 nan 8.250 nan 0.000 0.446 38 I N 1.010 121.576 120.570 -0.006 0.000 2.394 38 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 38 I C 1.885 178.012 176.117 0.017 0.000 1.136 38 I CA 1.430 62.746 61.300 0.025 0.000 1.425 38 I CB -0.715 37.290 38.000 0.008 0.000 1.079 38 I HN 0.343 nan 8.210 nan 0.000 0.425 39 Q N -0.247 119.536 119.800 -0.029 0.000 2.212 39 Q HA -0.044 4.296 4.340 -0.000 0.000 0.199 39 Q C 1.742 177.719 176.000 -0.038 0.000 0.950 39 Q CA 1.185 56.955 55.803 -0.054 0.000 0.863 39 Q CB 0.134 28.832 28.738 -0.067 0.000 0.944 39 Q HN 0.379 nan 8.270 nan 0.000 0.465 40 T N 0.744 115.283 114.554 -0.025 0.000 3.129 40 T HA -0.001 4.349 4.350 -0.000 0.000 0.251 40 T C -0.037 174.665 174.700 0.004 0.000 1.117 40 T CA 0.315 62.404 62.100 -0.019 0.000 1.034 40 T CB 0.052 68.903 68.868 -0.029 0.000 0.968 40 T HN 0.130 nan 8.240 nan 0.000 0.526 41 D N 0.760 121.179 120.400 0.031 0.000 2.217 41 D HA 0.228 4.868 4.640 -0.000 0.000 0.243 41 D C -1.871 174.499 176.300 0.118 0.000 1.054 41 D CA -2.232 51.801 54.000 0.055 0.000 0.838 41 D CB 2.461 43.289 40.800 0.047 0.000 1.162 41 D HN -0.115 nan 8.370 nan 0.000 0.472 42 P HA -0.100 nan 4.420 nan 0.000 0.215 42 P C 0.567 177.982 177.300 0.192 0.000 1.153 42 P CA 1.485 64.670 63.100 0.141 0.000 0.853 42 P CB 0.391 32.135 31.700 0.074 0.000 0.788 43 Q N -2.509 117.337 119.800 0.076 0.000 2.245 43 Q HA 0.151 4.491 4.340 -0.000 0.000 0.236 43 Q C 1.707 177.610 176.000 -0.161 0.000 0.842 43 Q CA -0.324 55.436 55.803 -0.072 0.000 0.945 43 Q CB -0.411 28.285 28.738 -0.070 0.000 1.122 43 Q HN 0.051 nan 8.270 nan 0.000 0.506 44 L N 1.341 122.556 121.223 -0.013 0.000 2.013 44 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 44 L C 2.006 178.861 176.870 -0.025 0.000 1.073 44 L CA 1.880 56.712 54.840 -0.015 0.000 0.753 44 L CB -0.606 41.477 42.059 0.040 0.000 0.890 44 L HN 0.393 nan 8.230 nan 0.000 0.432 45 F N -2.225 117.715 119.950 -0.017 0.000 2.373 45 F HA -0.169 4.358 4.527 -0.000 0.000 0.300 45 F C 1.988 177.790 175.800 0.003 0.000 1.080 45 F CA 1.016 59.007 58.000 -0.015 0.000 1.417 45 F CB -1.050 37.940 39.000 -0.017 0.000 1.070 45 F HN 0.046 nan 8.300 nan 0.000 0.546 46 M N 0.664 119.703 119.600 -0.935 0.000 2.319 46 M HA -0.029 4.451 4.480 -0.000 0.000 0.265 46 M C 1.111 177.278 176.300 -0.223 0.000 1.068 46 M CA 1.756 56.632 55.300 -0.706 0.000 1.118 46 M CB -0.433 31.745 32.600 -0.703 0.000 1.395 46 M HN 0.426 nan 8.290 nan 0.000 0.435 47 T N -3.159 111.317 114.554 -0.129 0.000 3.460 47 T HA 0.272 4.622 4.350 -0.000 0.000 0.304 47 T C -0.124 174.557 174.700 -0.031 0.000 0.991 47 T CA -0.472 61.642 62.100 0.023 0.000 0.975 47 T CB 0.082 68.948 68.868 -0.005 0.000 1.196 47 T HN -0.004 nan 8.240 nan 0.000 0.490 48 T N 1.070 115.601 114.554 -0.039 0.000 2.993 48 T HA 0.640 4.990 4.350 -0.000 0.000 0.312 48 T C -1.147 173.498 174.700 -0.093 0.000 1.115 48 T CA -0.598 61.417 62.100 -0.141 0.000 1.027 48 T CB 2.220 71.017 68.868 -0.118 0.000 1.116 48 T HN 0.125 nan 8.240 nan 0.000 0.464 49 V N 3.824 123.612 119.914 -0.210 0.000 2.789 49 V HA 0.612 4.732 4.120 -0.000 0.000 0.311 49 V C -1.000 174.963 176.094 -0.218 0.000 1.073 49 V CA -0.955 61.224 62.300 -0.202 0.000 0.921 49 V CB 2.017 33.639 31.823 -0.334 0.000 1.009 49 V HN 0.738 nan 8.190 nan 0.000 0.426 50 I N 2.836 123.321 120.570 -0.142 0.000 2.433 50 I HA 0.607 4.777 4.170 -0.000 0.000 0.292 50 I C -0.048 176.078 176.117 0.015 0.000 1.001 50 I CA -0.255 60.968 61.300 -0.127 0.000 1.119 50 I CB 1.731 39.635 38.000 -0.160 0.000 1.289 50 I HN 0.557 nan 8.210 nan 0.000 0.438 51 T N 6.933 121.459 114.554 -0.045 0.000 2.861 51 T HA 0.499 4.849 4.350 -0.000 0.000 0.287 51 T C -2.691 172.046 174.700 0.062 0.000 1.003 51 T CA -1.334 60.778 62.100 0.021 0.000 0.977 51 T CB 2.488 71.258 68.868 -0.164 0.000 0.996 51 T HN 0.385 nan 8.240 nan 0.000 0.448 52 P HA 0.376 nan 4.420 nan 0.000 0.290 52 P C -0.580 176.668 177.300 -0.087 0.000 1.276 52 P CA -0.310 62.606 63.100 -0.306 0.000 0.808 52 P CB 1.144 32.415 31.700 -0.715 0.000 0.966 53 T N -0.334 114.190 114.554 -0.050 0.000 2.888 53 T HA 0.741 5.091 4.350 -0.000 0.000 0.288 53 T C 0.318 174.998 174.700 -0.032 0.000 1.063 53 T CA -0.782 61.319 62.100 0.002 0.000 1.010 53 T CB 1.356 70.254 68.868 0.049 0.000 1.214 53 T HN 0.359 nan 8.240 nan 0.000 0.533 54 G N -1.082 107.706 108.800 -0.020 0.000 2.537 54 G HA2 0.443 4.403 3.960 -0.000 0.000 0.297 54 G HA3 0.443 4.403 3.960 -0.000 0.000 0.297 54 G C 0.127 175.020 174.900 -0.011 0.000 1.310 54 G CA -0.717 44.369 45.100 -0.024 0.000 1.027 54 G HN 1.119 nan 8.290 nan 0.000 0.505 55 C N 0.069 119.363 119.300 -0.010 0.000 2.378 55 C HA 0.087 4.547 4.460 -0.000 0.000 0.395 55 C C 1.610 176.618 174.990 0.030 0.000 1.476 55 C CA 0.369 59.392 59.018 0.008 0.000 1.541 55 C CB -1.244 26.494 27.740 -0.003 0.000 2.524 55 C HN 0.581 nan 8.230 nan 0.000 0.595 56 M N 5.368 125.007 119.600 0.066 0.000 2.560 56 M HA 0.162 4.642 4.480 -0.000 0.000 0.297 56 M C 0.698 177.094 176.300 0.160 0.000 1.201 56 M CA 0.075 55.451 55.300 0.125 0.000 0.973 56 M CB -0.223 32.473 32.600 0.160 0.000 1.401 56 M HN 0.808 nan 8.290 nan 0.000 0.497 57 N N 1.141 119.895 118.700 0.090 0.000 2.758 57 N HA -0.167 4.573 4.740 -0.000 0.000 0.248 57 N C -0.109 175.434 175.510 0.055 0.000 1.076 57 N CA 0.907 53.994 53.050 0.061 0.000 0.696 57 N CB -1.118 37.393 38.487 0.040 0.000 0.979 57 N HN 0.566 nan 8.380 nan 0.000 0.550 58 A N -1.220 121.649 122.820 0.082 0.000 2.676 58 A HA 0.382 4.702 4.320 -0.000 0.000 0.258 58 A C 1.472 179.099 177.584 0.071 0.000 0.898 58 A CA -0.090 51.988 52.037 0.070 0.000 1.087 58 A CB -0.408 18.666 19.000 0.123 0.000 1.214 58 A HN 0.437 nan 8.150 nan 0.000 0.474 59 C N -0.106 119.226 119.300 0.054 0.000 2.396 59 C HA -0.259 4.200 4.460 -0.000 0.000 0.277 59 C C 2.840 177.858 174.990 0.046 0.000 1.231 59 C CA 1.813 60.859 59.018 0.046 0.000 1.775 59 C CB -1.571 26.188 27.740 0.032 0.000 2.036 59 C HN 0.876 nan 8.230 nan 0.000 0.484 60 M N -1.129 118.495 119.600 0.041 0.000 2.296 60 M HA 0.030 4.510 4.480 -0.000 0.000 0.265 60 M C 1.481 177.807 176.300 0.044 0.000 1.064 60 M CA 1.900 57.222 55.300 0.038 0.000 1.109 60 M CB -0.332 32.285 32.600 0.028 0.000 1.396 60 M HN 0.076 nan 8.290 nan 0.000 0.430 61 M N 1.560 121.192 119.600 0.054 0.000 2.549 61 M HA 0.372 4.852 4.480 -0.000 0.000 0.273 61 M C 0.592 176.944 176.300 0.086 0.000 1.213 61 M CA -0.254 55.087 55.300 0.067 0.000 0.976 61 M CB -0.624 32.019 32.600 0.071 0.000 1.457 61 M HN 0.314 nan 8.290 nan 0.000 0.485 62 G N 1.789 110.635 108.800 0.077 0.000 2.606 62 G HA2 0.350 4.310 3.960 -0.000 0.000 0.252 62 G HA3 0.350 4.310 3.960 -0.000 0.000 0.252 62 G C -2.689 172.259 174.900 0.079 0.000 1.206 62 G CA -0.777 44.373 45.100 0.084 0.000 0.861 62 G HN 0.145 nan 8.290 nan 0.000 0.561 63 P HA 0.183 nan 4.420 nan 0.000 0.267 63 P C -0.324 177.052 177.300 0.127 0.000 1.205 63 P CA -0.222 62.938 63.100 0.100 0.000 0.765 63 P CB 1.085 32.849 31.700 0.107 0.000 0.828 64 V N 5.067 125.057 119.914 0.126 0.000 2.481 64 V HA 0.360 4.480 4.120 -0.000 0.000 0.286 64 V C 0.214 176.385 176.094 0.128 0.000 1.042 64 V CA -0.342 62.053 62.300 0.157 0.000 0.928 64 V CB 1.830 33.758 31.823 0.175 0.000 0.986 64 V HN 0.218 nan 8.190 nan 0.000 0.462 65 V N 5.194 125.198 119.914 0.150 0.000 2.569 65 V HA 0.469 4.589 4.120 -0.000 0.000 0.301 65 V C -0.487 175.610 176.094 0.005 0.000 1.044 65 V CA -0.586 61.768 62.300 0.090 0.000 0.874 65 V CB 2.040 33.961 31.823 0.163 0.000 1.002 65 V HN 0.649 nan 8.190 nan 0.000 0.424 66 V N 6.611 126.395 119.914 -0.218 0.000 2.581 66 V HA 0.769 4.889 4.120 -0.000 0.000 0.303 66 V C -0.819 175.072 176.094 -0.337 0.000 1.041 66 V CA -0.237 61.724 62.300 -0.564 0.000 0.907 66 V CB 2.189 33.265 31.823 -1.245 0.000 0.994 66 V HN 0.615 nan 8.190 nan 0.000 0.442 67 V N 7.669 127.354 119.914 -0.382 0.000 2.407 67 V HA 0.525 4.645 4.120 -0.000 0.000 0.291 67 V C -0.896 175.011 176.094 -0.312 0.000 1.018 67 V CA -0.491 61.681 62.300 -0.214 0.000 0.842 67 V CB 1.269 33.046 31.823 -0.077 0.000 0.996 67 V HN 0.889 nan 8.190 nan 0.000 0.426 68 Y N 4.958 125.258 120.300 -0.000 0.000 2.567 68 Y HA 0.412 4.962 4.550 0.000 0.000 0.333 68 Y C -1.541 174.370 175.900 0.018 0.000 1.106 68 Y CA -2.133 55.989 58.100 0.035 0.000 1.157 68 Y CB 2.047 40.560 38.460 0.088 0.000 1.277 68 Y HN 0.413 nan 8.280 nan 0.000 0.490 69 P HA -0.087 nan 4.420 nan 0.000 0.230 69 P C 0.284 177.753 177.300 0.282 0.000 1.158 69 P CA 1.216 64.516 63.100 0.333 0.000 0.769 69 P CB 0.284 32.128 31.700 0.239 0.000 0.807 70 D N 0.314 120.806 120.400 0.154 0.000 2.127 70 D HA -0.135 4.505 4.640 -0.000 0.000 0.190 70 D C 1.699 178.035 176.300 0.059 0.000 1.000 70 D CA 2.226 56.286 54.000 0.099 0.000 0.839 70 D CB -1.047 39.816 40.800 0.105 0.000 0.955 70 D HN 0.235 nan 8.370 nan 0.000 0.446 71 G N -1.068 107.641 108.800 -0.153 0.000 2.164 71 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.212 71 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.212 71 G C -0.106 174.734 174.900 -0.099 0.000 1.031 71 G CA 0.130 45.096 45.100 -0.224 0.000 0.730 71 G HN 0.348 nan 8.290 nan 0.000 0.501 72 V N 0.133 119.914 119.914 -0.221 0.000 2.439 72 V HA 0.682 4.802 4.120 -0.000 0.000 0.282 72 V C 0.030 175.961 176.094 -0.273 0.000 1.039 72 V CA -0.524 61.682 62.300 -0.155 0.000 0.913 72 V CB 0.896 32.601 31.823 -0.197 0.000 0.983 72 V HN 0.297 nan 8.190 nan 0.000 0.460 73 W N 4.169 125.268 121.300 -0.335 0.000 2.429 73 W HA 0.634 5.294 4.660 -0.000 0.000 0.314 73 W C -0.476 175.887 176.519 -0.260 0.000 1.062 73 W CA -0.699 56.507 57.345 -0.232 0.000 1.211 73 W CB 0.712 30.090 29.460 -0.137 0.000 1.305 73 W HN 0.450 nan 8.180 nan 0.000 0.476 74 Y N 1.383 121.787 120.300 0.173 0.000 2.457 74 Y HA 0.763 5.313 4.550 -0.000 0.000 0.333 74 Y C 0.888 176.875 175.900 0.146 0.000 1.119 74 Y CA -0.904 57.280 58.100 0.139 0.000 1.143 74 Y CB 2.079 40.612 38.460 0.122 0.000 1.230 74 Y HN 0.477 nan 8.280 nan 0.000 0.469 75 G N 0.144 109.124 108.800 0.299 0.000 2.563 75 G HA2 0.431 4.391 3.960 -0.000 0.000 0.302 75 G HA3 0.431 4.391 3.960 -0.000 0.000 0.302 75 G C -1.225 173.771 174.900 0.160 0.000 1.301 75 G CA -0.931 44.289 45.100 0.200 0.000 0.965 75 G HN 0.722 nan 8.290 nan 0.000 0.480 76 Q N -1.284 118.590 119.800 0.123 0.000 2.453 76 Q HA -0.173 4.167 4.340 -0.000 0.000 0.294 76 Q C 0.151 176.202 176.000 0.085 0.000 1.295 76 Q CA 0.145 56.003 55.803 0.092 0.000 0.853 76 Q CB -1.423 27.360 28.738 0.075 0.000 1.193 76 Q HN 0.378 nan 8.270 nan 0.000 0.461 77 V N 0.952 120.926 119.914 0.100 0.000 2.555 77 V HA 0.120 4.240 4.120 -0.000 0.000 0.286 77 V C 0.711 176.836 176.094 0.052 0.000 1.044 77 V CA 0.454 62.797 62.300 0.072 0.000 1.026 77 V CB 1.197 33.085 31.823 0.108 0.000 0.981 77 V HN 0.161 nan 8.190 nan 0.000 0.480 78 K N 5.223 125.632 120.400 0.014 0.000 2.166 78 K HA 0.410 4.730 4.320 -0.000 0.000 0.245 78 K C -1.881 174.701 176.600 -0.031 0.000 0.967 78 K CA -1.764 54.525 56.287 0.003 0.000 0.863 78 K CB 1.514 34.011 32.500 -0.005 0.000 1.107 78 K HN 0.206 nan 8.250 nan 0.000 0.436 79 P HA -0.260 nan 4.420 nan 0.000 0.215 79 P C 0.552 177.784 177.300 -0.113 0.000 1.157 79 P CA 1.376 64.434 63.100 -0.071 0.000 0.874 79 P CB 0.102 31.777 31.700 -0.041 0.000 0.790 80 E N -0.895 119.258 120.200 -0.078 0.000 2.533 80 E HA -0.152 4.198 4.350 -0.000 0.000 0.203 80 E C 0.507 177.048 176.600 -0.098 0.000 1.101 80 E CA 0.812 57.163 56.400 -0.081 0.000 0.894 80 E CB -0.700 28.969 29.700 -0.051 0.000 0.843 80 E HN 0.362 nan 8.360 nan 0.000 0.552 81 D N 0.640 120.965 120.400 -0.124 0.000 2.422 81 D HA 0.012 4.652 4.640 -0.000 0.000 0.218 81 D C 2.022 178.188 176.300 -0.223 0.000 1.047 81 D CA 0.211 54.129 54.000 -0.137 0.000 0.885 81 D CB 0.500 41.234 40.800 -0.110 0.000 1.035 81 D HN 0.057 nan 8.370 nan 0.000 0.502 82 V N 2.034 121.744 119.914 -0.340 0.000 2.250 82 V HA -0.284 3.836 4.120 -0.000 0.000 0.250 82 V C 2.315 178.159 176.094 -0.417 0.000 1.060 82 V CA 2.008 63.937 62.300 -0.618 0.000 1.030 82 V CB -0.448 30.848 31.823 -0.878 0.000 0.643 82 V HN 0.210 nan 8.190 nan 0.000 0.445 83 D N -0.370 119.863 120.400 -0.278 0.000 2.116 83 D HA -0.262 4.378 4.640 -0.000 0.000 0.193 83 D C 2.254 178.482 176.300 -0.119 0.000 0.998 83 D CA 1.968 55.863 54.000 -0.175 0.000 0.836 83 D CB -0.017 40.707 40.800 -0.127 0.000 0.951 83 D HN 0.649 nan 8.370 nan 0.000 0.449 84 E N -0.137 119.998 120.200 -0.108 0.000 2.204 84 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 84 E C 2.484 179.060 176.600 -0.040 0.000 0.989 84 E CA 0.375 56.739 56.400 -0.061 0.000 0.824 84 E CB 0.032 29.700 29.700 -0.053 0.000 0.756 84 E HN 0.392 nan 8.360 nan 0.000 0.477 85 I N 0.083 120.603 120.570 -0.084 0.000 2.286 85 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 85 I C 2.310 178.464 176.117 0.062 0.000 1.104 85 I CA 0.412 61.700 61.300 -0.021 0.000 1.397 85 I CB -0.081 37.853 38.000 -0.110 0.000 1.072 85 I HN 0.039 nan 8.210 nan 0.000 0.417 86 V N 0.823 120.733 119.914 -0.007 0.000 2.237 86 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 86 V C 2.534 178.641 176.094 0.022 0.000 1.046 86 V CA 1.804 64.113 62.300 0.016 0.000 1.007 86 V CB -0.556 31.247 31.823 -0.034 0.000 0.638 86 V HN 0.379 nan 8.190 nan 0.000 0.445 87 E N 0.078 120.281 120.200 0.005 0.000 2.006 87 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 87 E C 2.306 178.932 176.600 0.043 0.000 0.993 87 E CA 1.044 57.453 56.400 0.014 0.000 0.808 87 E CB -0.429 29.271 29.700 -0.002 0.000 0.764 87 E HN 0.412 nan 8.360 nan 0.000 0.449 88 K N -0.010 120.421 120.400 0.053 0.000 2.057 88 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 88 K C 2.185 178.872 176.600 0.145 0.000 1.049 88 K CA 1.231 57.563 56.287 0.075 0.000 0.931 88 K CB -0.344 32.192 32.500 0.060 0.000 0.714 88 K HN 0.420 nan 8.250 nan 0.000 0.440 89 H N -0.349 118.752 119.070 0.051 0.000 2.348 89 H HA 0.169 4.725 4.556 -0.000 0.000 0.313 89 H C 2.158 177.519 175.328 0.055 0.000 1.051 89 H CA 0.241 56.336 56.048 0.078 0.000 1.420 89 H CB 0.292 30.145 29.762 0.152 0.000 1.484 89 H HN -0.086 nan 8.280 nan 0.000 0.609 90 L N 0.751 121.991 121.223 0.029 0.000 2.187 90 L HA -0.163 4.177 4.340 -0.000 0.000 0.213 90 L C 2.004 178.858 176.870 -0.027 0.000 1.100 90 L CA 1.347 56.127 54.840 -0.099 0.000 0.765 90 L CB -0.155 41.859 42.059 -0.076 0.000 0.904 90 L HN 0.344 nan 8.230 nan 0.000 0.437 91 K N -0.682 119.731 120.400 0.022 0.000 2.267 91 K HA 0.128 4.448 4.320 -0.000 0.000 0.213 91 K C 2.099 178.724 176.600 0.042 0.000 1.060 91 K CA 0.677 56.975 56.287 0.018 0.000 0.935 91 K CB -0.393 32.114 32.500 0.013 0.000 1.096 91 K HN 0.146 nan 8.250 nan 0.000 0.468 92 G N 0.686 109.521 108.800 0.058 0.000 2.462 92 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.220 92 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.220 92 G C 0.978 175.925 174.900 0.078 0.000 1.121 92 G CA 1.094 46.230 45.100 0.059 0.000 0.758 92 G HN 0.499 nan 8.290 nan 0.000 0.559 93 G N -0.223 108.656 108.800 0.131 0.000 2.143 93 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.248 93 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.248 93 G C 0.026 175.004 174.900 0.131 0.000 0.991 93 G CA 0.554 45.750 45.100 0.160 0.000 0.689 93 G HN 1.063 nan 8.290 nan 0.000 0.522 94 E N -0.226 120.034 120.200 0.101 0.000 2.218 94 E HA 0.605 4.955 4.350 -0.000 0.000 0.263 94 E C -3.103 173.434 176.600 -0.105 0.000 0.879 94 E CA -2.716 53.679 56.400 -0.009 0.000 0.762 94 E CB 2.414 32.120 29.700 0.009 0.000 1.166 94 E HN 0.092 nan 8.360 nan 0.000 0.415 95 P HA -0.057 nan 4.420 nan 0.000 0.266 95 P C -0.314 176.973 177.300 -0.021 0.000 1.195 95 P CA -0.297 62.597 63.100 -0.343 0.000 0.768 95 P CB 0.696 32.168 31.700 -0.379 0.000 0.838 96 V N 3.931 123.952 119.914 0.179 0.000 2.149 96 V HA -0.011 4.109 4.120 -0.000 0.000 0.245 96 V C 1.748 177.962 176.094 0.201 0.000 1.349 96 V CA 0.478 62.881 62.300 0.172 0.000 1.289 96 V CB -0.516 31.393 31.823 0.143 0.000 1.401 96 V HN 0.562 nan 8.190 nan 0.000 0.501 97 E N 3.574 123.827 120.200 0.088 0.000 2.236 97 E HA -0.278 4.072 4.350 -0.000 0.000 0.205 97 E C 2.285 178.930 176.600 0.075 0.000 1.028 97 E CA 1.987 58.421 56.400 0.055 0.000 0.827 97 E CB -0.146 29.565 29.700 0.020 0.000 0.735 97 E HN 0.812 nan 8.360 nan 0.000 0.470 98 R N -0.248 120.301 120.500 0.081 0.000 2.285 98 R HA -0.058 4.282 4.340 -0.000 0.000 0.213 98 R C 1.483 177.846 176.300 0.105 0.000 1.068 98 R CA 1.221 57.365 56.100 0.072 0.000 1.004 98 R CB -0.162 30.169 30.300 0.053 0.000 0.873 98 R HN 0.245 nan 8.270 nan 0.000 0.467 99 L N 0.682 122.015 121.223 0.183 0.000 2.817 99 L HA 0.276 4.616 4.340 -0.000 0.000 0.248 99 L C -0.039 177.015 176.870 0.306 0.000 1.133 99 L CA -0.467 54.530 54.840 0.261 0.000 0.935 99 L CB 1.191 43.434 42.059 0.308 0.000 1.266 99 L HN -0.083 nan 8.230 nan 0.000 0.535 100 V N 2.529 122.545 119.914 0.169 0.000 2.585 100 V HA -0.028 4.092 4.120 -0.000 0.000 0.296 100 V C 1.277 177.382 176.094 0.020 0.000 1.035 100 V CA 0.484 62.770 62.300 -0.023 0.000 1.084 100 V CB 1.234 32.993 31.823 -0.106 0.000 0.953 100 V HN 0.285 nan 8.190 nan 0.000 0.483 101 I N 1.064 121.648 120.570 0.024 0.000 4.288 101 I HA 0.501 4.671 4.170 -0.000 0.000 0.331 101 I C 0.568 176.664 176.117 -0.036 0.000 1.322 101 I CA 0.199 61.510 61.300 0.018 0.000 1.149 101 I CB 0.855 38.886 38.000 0.051 0.000 1.112 101 I HN 0.558 nan 8.210 nan 0.000 0.403 102 S N 0.586 116.267 115.700 -0.032 0.000 2.611 102 S HA 0.519 4.989 4.470 -0.000 0.000 0.270 102 S C -1.821 172.768 174.600 -0.017 0.000 1.131 102 S CA -0.726 57.414 58.200 -0.099 0.000 0.826 102 S CB 1.772 64.786 63.200 -0.310 0.000 1.095 102 S HN 0.283 nan 8.310 nan 0.000 0.461 103 K N 0.813 121.192 120.400 -0.034 0.000 2.513 103 K HA 0.545 4.865 4.320 -0.000 0.000 0.251 103 K C 0.507 177.135 176.600 0.047 0.000 0.939 103 K CA -0.187 56.123 56.287 0.038 0.000 0.793 103 K CB 1.519 34.016 32.500 -0.005 0.000 1.241 103 K HN 1.133 nan 8.250 nan 0.000 0.431 104 G N 2.414 111.292 108.800 0.130 0.000 2.347 104 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.247 104 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.247 104 G C -0.071 174.920 174.900 0.152 0.000 1.037 104 G CA 0.566 45.747 45.100 0.136 0.000 0.622 104 G HN 0.474 nan 8.290 nan 0.000 0.521 105 K N 0.118 120.538 120.400 0.033 0.000 2.536 105 K HA 0.496 4.816 4.320 -0.000 0.000 0.269 105 K C -3.059 173.206 176.600 -0.558 0.000 0.965 105 K CA -2.123 54.113 56.287 -0.085 0.000 0.860 105 K CB 2.751 35.191 32.500 -0.099 0.000 1.423 105 K HN -0.060 nan 8.250 nan 0.000 0.438 106 P HA 0.081 nan 4.420 nan 0.000 0.269 106 P C -2.578 174.198 177.300 -0.874 0.000 1.215 106 P CA -1.041 61.158 63.100 -1.502 0.000 0.780 106 P CB -0.219 30.968 31.700 -0.856 0.000 0.898 107 P HA 0.054 nan 4.420 nan 0.000 0.261 107 P C 0.775 177.918 177.300 -0.261 0.000 1.183 107 P CA 1.387 64.255 63.100 -0.386 0.000 0.761 107 P CB -0.146 31.404 31.700 -0.251 0.000 0.785 108 G N 1.984 110.669 108.800 -0.191 0.000 2.149 108 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.235 108 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.235 108 G C -0.172 174.651 174.900 -0.128 0.000 1.018 108 G CA 0.134 45.154 45.100 -0.132 0.000 0.728 108 G HN 0.572 nan 8.290 nan 0.000 0.508 109 M N 0.000 119.508 119.600 -0.154 0.000 2.572 109 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 109 M CA 0.000 55.226 55.300 -0.123 0.000 0.988 109 M CB 0.000 32.511 32.600 -0.149 0.000 1.302 109 M HN 0.000 nan 8.290 nan 0.000 0.411