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_B DATA FIRST_RESID 1 DATA SEQUENCE AEFKHVFVCV QDRPPGHPQG SCAQRGSREV FQAFMEKIQT DPQLFMTTVI DATA SEQUENCE TPTGCMNACM MGPVVVVYPD GVWYGQVKPE DVDEIVEKHL KGGEPVERLV DATA SEQUENCE ISKGKPPGMF 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 0.000 177.614 177.584 0.050 0.000 1.274 1 A CA 0.000 52.060 52.037 0.038 0.000 0.836 1 A CB 0.000 19.021 19.000 0.035 0.000 0.831 2 E N -0.661 119.573 120.200 0.056 0.000 2.317 2 E HA 0.527 4.876 4.350 -0.001 0.000 0.270 2 E C -1.738 174.921 176.600 0.098 0.000 0.885 2 E CA -0.585 55.863 56.400 0.080 0.000 0.760 2 E CB 2.010 31.749 29.700 0.065 0.000 1.227 2 E HN 0.311 nan 8.360 nan 0.000 0.434 3 F N 1.939 121.885 119.950 -0.006 0.000 2.495 3 F HA 0.275 4.801 4.527 -0.001 0.000 0.365 3 F C -0.189 175.611 175.800 0.000 0.000 1.090 3 F CA 0.112 58.098 58.000 -0.023 0.000 1.235 3 F CB 0.462 39.441 39.000 -0.035 0.000 1.119 3 F HN 0.154 nan 8.300 nan 0.000 0.562 4 K N 4.488 124.350 120.400 -0.897 0.000 2.378 4 K HA 0.277 4.597 4.320 -0.001 0.000 0.252 4 K C -1.619 174.390 176.600 -0.986 0.000 0.931 4 K CA -0.705 55.149 56.287 -0.722 0.000 0.794 4 K CB 1.403 33.689 32.500 -0.358 0.000 1.181 4 K HN 0.754 nan 8.250 nan 0.000 0.425 5 H N 1.814 120.437 119.070 -0.744 0.000 2.587 5 H HA 0.423 4.978 4.556 -0.001 0.000 0.325 5 H C -1.188 173.920 175.328 -0.367 0.000 1.012 5 H CA -0.987 54.749 56.048 -0.519 0.000 1.213 5 H CB 0.961 30.602 29.762 -0.201 0.000 1.431 5 H HN 0.187 nan 8.280 nan 0.000 0.492 6 V N 6.747 126.514 119.914 -0.244 0.000 2.370 6 V HA 0.216 4.335 4.120 -0.001 0.000 0.283 6 V C -0.658 175.183 176.094 -0.423 0.000 1.023 6 V CA -0.425 61.664 62.300 -0.351 0.000 0.857 6 V CB 0.784 32.287 31.823 -0.533 0.000 0.985 6 V HN 0.590 nan 8.190 nan 0.000 0.443 7 F N 3.712 123.518 119.950 -0.240 0.000 2.426 7 F HA 0.607 5.133 4.527 -0.001 0.000 0.348 7 F C 0.015 175.714 175.800 -0.168 0.000 1.124 7 F CA -0.750 57.137 58.000 -0.189 0.000 1.008 7 F CB 1.960 40.823 39.000 -0.228 0.000 1.139 7 F HN 0.167 nan 8.300 nan 0.000 0.452 8 V N 3.268 123.219 119.914 0.062 0.000 2.378 8 V HA 0.194 4.313 4.120 -0.001 0.000 0.288 8 V C -0.215 175.898 176.094 0.032 0.000 1.016 8 V CA -1.094 61.251 62.300 0.074 0.000 0.840 8 V CB 1.550 33.498 31.823 0.208 0.000 0.994 8 V HN 0.955 nan 8.190 nan 0.000 0.431 9 C N 6.561 125.888 119.300 0.044 0.000 2.632 9 C HA 0.441 4.900 4.460 -0.001 0.000 0.415 9 C C 1.270 176.265 174.990 0.007 0.000 1.332 9 C CA 0.351 59.382 59.018 0.021 0.000 1.874 9 C CB -0.273 27.495 27.740 0.047 0.000 2.596 9 C HN 0.938 nan 8.230 nan 0.000 0.590 10 V N 3.344 123.235 119.914 -0.039 0.000 3.078 10 V HA 0.288 4.407 4.120 -0.001 0.000 0.344 10 V C 0.178 176.253 176.094 -0.032 0.000 1.409 10 V CA -0.135 62.140 62.300 -0.042 0.000 1.146 10 V CB -0.776 30.975 31.823 -0.121 0.000 1.126 10 V HN 0.882 nan 8.190 nan 0.000 0.513 11 Q N 2.054 121.841 119.800 -0.022 0.000 2.300 11 Q HA 0.257 4.596 4.340 -0.001 0.000 0.280 11 Q C -0.509 175.475 176.000 -0.026 0.000 1.033 11 Q CA 0.970 56.757 55.803 -0.027 0.000 0.903 11 Q CB 0.669 29.392 28.738 -0.024 0.000 1.195 11 Q HN 0.680 nan 8.270 nan 0.000 0.386 12 D N 2.988 123.368 120.400 -0.033 0.000 2.252 12 D HA 0.537 5.176 4.640 -0.001 0.000 0.245 12 D C -0.926 175.340 176.300 -0.058 0.000 1.009 12 D CA -0.410 53.572 54.000 -0.030 0.000 0.870 12 D CB 0.827 41.619 40.800 -0.014 0.000 1.251 12 D HN 0.572 nan 8.370 nan 0.000 0.460 13 R N 2.103 122.567 120.500 -0.060 0.000 2.740 13 R HA 0.447 4.786 4.340 -0.001 0.000 0.273 13 R C -2.500 173.795 176.300 -0.008 0.000 0.998 13 R CA -1.834 54.206 56.100 -0.099 0.000 0.900 13 R CB 2.067 32.196 30.300 -0.285 0.000 1.223 13 R HN 0.229 nan 8.270 nan 0.000 0.466 14 P HA 0.000 nan 4.420 nan 0.000 0.266 14 P C -2.009 175.347 177.300 0.094 0.000 1.195 14 P CA -0.811 62.331 63.100 0.071 0.000 0.768 14 P CB 0.363 32.119 31.700 0.093 0.000 0.838 15 P HA -0.243 nan 4.420 nan 0.000 0.222 15 P C 1.213 178.552 177.300 0.065 0.000 1.159 15 P CA 2.339 65.472 63.100 0.056 0.000 0.920 15 P CB -0.350 31.374 31.700 0.039 0.000 0.793 16 G N -2.841 105.994 108.800 0.060 0.000 3.314 16 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.238 16 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.238 16 G C -0.062 174.860 174.900 0.037 0.000 1.184 16 G CA -0.114 45.010 45.100 0.040 0.000 0.806 16 G HN 0.330 nan 8.290 nan 0.000 0.536 17 H N 0.969 120.046 119.070 0.012 0.000 3.001 17 H HA 0.160 4.715 4.556 -0.001 0.000 0.334 17 H C -0.947 174.389 175.328 0.013 0.000 1.034 17 H CA -0.704 55.352 56.048 0.012 0.000 1.420 17 H CB 1.388 31.158 29.762 0.014 0.000 1.405 17 H HN -0.040 nan 8.280 nan 0.000 0.593 18 P HA -0.184 nan 4.420 nan 0.000 0.216 18 P C 0.931 178.251 177.300 0.033 0.000 1.150 18 P CA 1.240 64.230 63.100 -0.184 0.000 0.843 18 P CB 0.352 31.884 31.700 -0.280 0.000 0.787 19 Q N -1.683 118.290 119.800 0.288 0.000 2.378 19 Q HA 0.216 4.555 4.340 -0.001 0.000 0.216 19 Q C 1.199 177.318 176.000 0.198 0.000 0.892 19 Q CA 0.754 56.706 55.803 0.249 0.000 0.931 19 Q CB 0.226 29.112 28.738 0.245 0.000 1.086 19 Q HN 0.179 nan 8.270 nan 0.000 0.528 20 G N 1.598 110.550 108.800 0.252 0.000 2.752 20 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.234 20 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.234 20 G C -0.313 174.614 174.900 0.046 0.000 1.367 20 G CA 0.090 45.266 45.100 0.125 0.000 0.879 20 G HN 0.577 nan 8.290 nan 0.000 0.563 21 S N -2.694 113.023 115.700 0.028 0.000 2.579 21 S HA 0.567 5.036 4.470 -0.001 0.000 0.272 21 S C 0.870 175.485 174.600 0.026 0.000 1.141 21 S CA 0.258 58.459 58.200 0.003 0.000 0.843 21 S CB 1.424 64.606 63.200 -0.029 0.000 1.122 21 S HN 1.526 nan 8.310 nan 0.000 0.468 22 C N 1.053 120.371 119.300 0.029 0.000 2.440 22 C HA 0.136 4.595 4.460 -0.001 0.000 0.278 22 C C 3.136 178.152 174.990 0.044 0.000 1.295 22 C CA 1.233 60.279 59.018 0.047 0.000 1.738 22 C CB -1.858 25.915 27.740 0.056 0.000 1.987 22 C HN 0.997 nan 8.230 nan 0.000 0.492 23 A N 0.511 123.349 122.820 0.030 0.000 1.865 23 A HA -0.285 4.034 4.320 -0.001 0.000 0.217 23 A C 2.057 179.662 177.584 0.035 0.000 1.191 23 A CA 1.876 53.932 52.037 0.032 0.000 0.623 23 A CB -0.786 18.225 19.000 0.017 0.000 0.826 23 A HN 0.739 nan 8.150 nan 0.000 0.444 24 Q N -0.714 119.103 119.800 0.029 0.000 2.197 24 Q HA -0.152 4.187 4.340 -0.001 0.000 0.207 24 Q C 1.601 177.623 176.000 0.036 0.000 0.984 24 Q CA 1.372 57.194 55.803 0.031 0.000 0.869 24 Q CB -0.180 28.578 28.738 0.033 0.000 0.906 24 Q HN 0.598 nan 8.270 nan 0.000 0.426 25 R N -0.460 120.064 120.500 0.040 0.000 2.363 25 R HA 0.116 4.455 4.340 -0.001 0.000 0.236 25 R C 0.632 176.959 176.300 0.045 0.000 0.966 25 R CA 0.506 56.632 56.100 0.043 0.000 1.100 25 R CB 0.419 30.748 30.300 0.049 0.000 1.125 25 R HN 0.339 nan 8.270 nan 0.000 0.514 26 G N 1.187 110.014 108.800 0.046 0.000 2.132 26 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.234 26 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.234 26 G C 0.900 175.841 174.900 0.069 0.000 0.989 26 G CA 0.538 45.668 45.100 0.050 0.000 0.676 26 G HN 0.447 nan 8.290 nan 0.000 0.522 27 S N -0.384 115.363 115.700 0.078 0.000 2.442 27 S HA -0.024 4.445 4.470 -0.001 0.000 0.236 27 S C 2.113 176.802 174.600 0.149 0.000 1.007 27 S CA 1.313 59.579 58.200 0.110 0.000 0.965 27 S CB -0.226 63.031 63.200 0.095 0.000 0.773 27 S HN 0.642 nan 8.310 nan 0.000 0.504 28 R N 0.927 121.502 120.500 0.125 0.000 2.115 28 R HA 0.024 4.363 4.340 -0.001 0.000 0.230 28 R C 2.081 178.493 176.300 0.186 0.000 1.111 28 R CA 1.523 57.726 56.100 0.172 0.000 0.976 28 R CB -0.270 30.102 30.300 0.120 0.000 0.870 28 R HN 0.504 nan 8.270 nan 0.000 0.445 29 E N 0.089 120.357 120.200 0.114 0.000 2.208 29 E HA -0.081 4.268 4.350 -0.001 0.000 0.193 29 E C 1.915 178.553 176.600 0.064 0.000 0.988 29 E CA 0.581 57.023 56.400 0.069 0.000 0.828 29 E CB 0.065 29.785 29.700 0.033 0.000 0.763 29 E HN 0.025 nan 8.360 nan 0.000 0.478 30 V N 0.618 120.600 119.914 0.113 0.000 2.323 30 V HA -0.205 3.914 4.120 -0.001 0.000 0.244 30 V C 1.889 178.141 176.094 0.264 0.000 1.041 30 V CA 1.563 63.938 62.300 0.125 0.000 1.025 30 V CB -0.468 31.469 31.823 0.190 0.000 0.656 30 V HN 0.256 nan 8.190 nan 0.000 0.451 31 F N 1.438 121.496 119.950 0.179 0.000 2.069 31 F HA -0.269 4.257 4.527 -0.001 0.000 0.298 31 F C 2.500 178.400 175.800 0.166 0.000 1.113 31 F CA 2.151 60.270 58.000 0.198 0.000 1.214 31 F CB -0.586 38.479 39.000 0.107 0.000 0.978 31 F HN 0.192 nan 8.300 nan 0.000 0.474 32 Q N 0.050 119.792 119.800 -0.098 0.000 2.124 32 Q HA -0.133 4.206 4.340 -0.001 0.000 0.202 32 Q C 2.422 178.327 176.000 -0.157 0.000 0.977 32 Q CA 1.462 57.145 55.803 -0.199 0.000 0.850 32 Q CB -0.557 28.155 28.738 -0.043 0.000 0.901 32 Q HN 0.542 nan 8.270 nan 0.000 0.429 33 A N 0.169 122.922 122.820 -0.111 0.000 1.972 33 A HA -0.141 4.178 4.320 -0.001 0.000 0.219 33 A C 1.726 179.178 177.584 -0.219 0.000 1.169 33 A CA 0.970 52.903 52.037 -0.174 0.000 0.635 33 A CB -0.594 18.271 19.000 -0.224 0.000 0.810 33 A HN 0.309 nan 8.150 nan 0.000 0.446 34 F N -0.912 118.948 119.950 -0.151 0.000 2.098 34 F HA -0.173 4.354 4.527 -0.000 0.000 0.294 34 F C 2.636 178.329 175.800 -0.178 0.000 1.107 34 F CA 1.279 59.192 58.000 -0.144 0.000 1.234 34 F CB -0.241 38.685 39.000 -0.123 0.000 1.002 34 F HN 0.069 nan 8.300 nan 0.000 0.472 35 M N 0.095 119.636 119.600 -0.097 0.000 2.163 35 M HA -0.275 4.205 4.480 -0.001 0.000 0.258 35 M C 2.116 178.366 176.300 -0.083 0.000 1.071 35 M CA 1.784 56.992 55.300 -0.155 0.000 1.093 35 M CB -1.354 31.053 32.600 -0.322 0.000 1.285 35 M HN 0.011 nan 8.290 nan 0.000 0.420 36 E N -0.032 120.104 120.200 -0.107 0.000 2.265 36 E HA -0.119 4.230 4.350 -0.001 0.000 0.196 36 E C 1.924 178.477 176.600 -0.078 0.000 0.996 36 E CA 0.811 57.155 56.400 -0.093 0.000 0.832 36 E CB -0.286 29.358 29.700 -0.094 0.000 0.756 36 E HN 0.230 nan 8.360 nan 0.000 0.491 37 K N -0.193 120.168 120.400 -0.066 0.000 2.305 37 K HA 0.040 4.359 4.320 -0.001 0.000 0.199 37 K C 1.552 178.147 176.600 -0.007 0.000 1.047 37 K CA 0.230 56.485 56.287 -0.054 0.000 0.976 37 K CB 0.142 32.590 32.500 -0.088 0.000 0.765 37 K HN 0.123 nan 8.250 nan 0.000 0.474 38 I N 0.761 121.348 120.570 0.029 0.000 2.731 38 I HA -0.077 4.093 4.170 -0.001 0.000 0.260 38 I C 1.525 177.691 176.117 0.081 0.000 1.138 38 I CA 0.868 62.220 61.300 0.086 0.000 1.461 38 I CB -0.055 38.024 38.000 0.131 0.000 1.128 38 I HN -0.034 nan 8.210 nan 0.000 0.438 39 Q N -0.427 119.361 119.800 -0.021 0.000 2.515 39 Q HA 0.013 4.352 4.340 -0.001 0.000 0.212 39 Q C 1.343 177.198 176.000 -0.242 0.000 0.970 39 Q CA 0.805 56.445 55.803 -0.272 0.000 0.941 39 Q CB -0.255 28.306 28.738 -0.295 0.000 0.998 39 Q HN 0.284 nan 8.270 nan 0.000 0.518 40 T N -0.876 113.612 114.554 -0.111 0.000 3.054 40 T HA 0.095 4.444 4.350 -0.001 0.000 0.255 40 T C -0.584 174.088 174.700 -0.047 0.000 1.035 40 T CA -0.009 62.038 62.100 -0.088 0.000 0.941 40 T CB 0.167 68.994 68.868 -0.069 0.000 1.026 40 T HN 0.145 nan 8.240 nan 0.000 0.533 41 D N 0.653 121.046 120.400 -0.012 0.000 2.402 41 D HA 0.343 4.982 4.640 -0.001 0.000 0.252 41 D C -2.084 174.259 176.300 0.071 0.000 1.294 41 D CA -2.024 51.990 54.000 0.023 0.000 0.948 41 D CB 1.812 42.631 40.800 0.032 0.000 1.202 41 D HN -0.238 nan 8.370 nan 0.000 0.561 42 P HA -0.254 nan 4.420 nan 0.000 0.218 42 P C 1.070 178.444 177.300 0.123 0.000 1.152 42 P CA 1.210 64.373 63.100 0.104 0.000 0.857 42 P CB 0.255 31.990 31.700 0.058 0.000 0.787 43 Q N -1.168 118.682 119.800 0.082 0.000 2.187 43 Q HA -0.052 4.287 4.340 -0.001 0.000 0.199 43 Q C 1.980 178.025 176.000 0.076 0.000 0.957 43 Q CA 0.849 56.693 55.803 0.068 0.000 0.857 43 Q CB -0.375 28.391 28.738 0.046 0.000 0.929 43 Q HN 0.221 nan 8.270 nan 0.000 0.453 44 L N -0.612 120.667 121.223 0.092 0.000 2.095 44 L HA -0.063 4.276 4.340 -0.001 0.000 0.204 44 L C 2.122 179.071 176.870 0.131 0.000 1.080 44 L CA 0.474 55.367 54.840 0.088 0.000 0.759 44 L CB -0.376 41.731 42.059 0.080 0.000 0.914 44 L HN 0.291 nan 8.230 nan 0.000 0.439 45 F N 0.439 120.390 119.950 0.003 0.000 2.250 45 F HA -0.222 4.304 4.527 -0.001 0.000 0.301 45 F C 2.178 177.985 175.800 0.011 0.000 1.077 45 F CA 1.344 59.344 58.000 0.001 0.000 1.348 45 F CB 0.015 39.012 39.000 -0.005 0.000 1.040 45 F HN 0.038 nan 8.300 nan 0.000 0.509 46 M N -0.350 119.228 119.600 -0.038 0.000 2.428 46 M HA 0.135 4.615 4.480 -0.001 0.000 0.239 46 M C 1.175 177.447 176.300 -0.047 0.000 1.121 46 M CA 0.907 56.129 55.300 -0.129 0.000 1.019 46 M CB -1.168 31.410 32.600 -0.038 0.000 1.485 46 M HN 0.276 nan 8.290 nan 0.000 0.484 47 T N -3.299 111.266 114.554 0.018 0.000 3.332 47 T HA 0.292 4.641 4.350 -0.001 0.000 0.304 47 T C 0.037 174.794 174.700 0.095 0.000 0.971 47 T CA -0.281 61.885 62.100 0.110 0.000 0.954 47 T CB 0.151 69.063 68.868 0.072 0.000 1.175 47 T HN 0.043 nan 8.240 nan 0.000 0.519 48 T N 1.378 115.958 114.554 0.044 0.000 3.172 48 T HA 0.581 4.931 4.350 -0.001 0.000 0.320 48 T C -0.947 173.728 174.700 -0.042 0.000 1.085 48 T CA -0.536 61.522 62.100 -0.070 0.000 1.052 48 T CB 2.113 70.944 68.868 -0.062 0.000 1.107 48 T HN 0.108 nan 8.240 nan 0.000 0.458 49 V N 4.312 124.162 119.914 -0.106 0.000 2.581 49 V HA 0.601 4.720 4.120 -0.001 0.000 0.303 49 V C -0.607 175.416 176.094 -0.119 0.000 1.041 49 V CA -0.969 61.261 62.300 -0.117 0.000 0.907 49 V CB 1.786 33.467 31.823 -0.237 0.000 0.994 49 V HN 0.729 nan 8.190 nan 0.000 0.442 50 I N 3.167 123.709 120.570 -0.047 0.000 2.411 50 I HA 0.444 4.613 4.170 -0.001 0.000 0.284 50 I C -0.037 176.173 176.117 0.156 0.000 1.012 50 I CA -0.103 61.186 61.300 -0.018 0.000 1.119 50 I CB 1.357 39.346 38.000 -0.017 0.000 1.261 50 I HN 0.532 nan 8.210 nan 0.000 0.448 51 T N 7.871 122.427 114.554 0.004 0.000 2.807 51 T HA 0.475 4.825 4.350 -0.001 0.000 0.279 51 T C -2.590 172.083 174.700 -0.045 0.000 0.993 51 T CA -1.359 60.752 62.100 0.017 0.000 0.970 51 T CB 2.291 71.071 68.868 -0.146 0.000 0.950 51 T HN 0.363 nan 8.240 nan 0.000 0.441 52 P HA 0.332 nan 4.420 nan 0.000 0.286 52 P C -0.548 176.647 177.300 -0.175 0.000 1.269 52 P CA -0.310 62.471 63.100 -0.531 0.000 0.787 52 P CB 0.977 32.117 31.700 -0.933 0.000 0.920 53 T N -0.154 114.341 114.554 -0.099 0.000 2.888 53 T HA 0.743 5.092 4.350 -0.001 0.000 0.288 53 T C 0.272 174.948 174.700 -0.039 0.000 1.063 53 T CA -0.840 61.249 62.100 -0.020 0.000 1.010 53 T CB 1.361 70.254 68.868 0.042 0.000 1.214 53 T HN 0.342 nan 8.240 nan 0.000 0.533 54 G N -1.071 107.716 108.800 -0.021 0.000 2.522 54 G HA2 0.450 4.410 3.960 -0.001 0.000 0.304 54 G HA3 0.450 4.410 3.960 -0.001 0.000 0.304 54 G C 0.221 175.119 174.900 -0.003 0.000 1.210 54 G CA -0.714 44.375 45.100 -0.019 0.000 0.960 54 G HN 1.152 nan 8.290 nan 0.000 0.497 55 C N 0.444 119.744 119.300 -0.000 0.000 2.275 55 C HA 0.012 4.471 4.460 -0.001 0.000 0.391 55 C C 1.601 176.617 174.990 0.042 0.000 1.503 55 C CA 0.457 59.487 59.018 0.019 0.000 1.502 55 C CB -1.195 26.549 27.740 0.006 0.000 2.529 55 C HN 0.623 nan 8.230 nan 0.000 0.588 56 M N 5.238 124.888 119.600 0.083 0.000 2.484 56 M HA 0.173 4.652 4.480 -0.001 0.000 0.307 56 M C 0.587 176.982 176.300 0.158 0.000 1.149 56 M CA 0.079 55.466 55.300 0.145 0.000 0.972 56 M CB -0.147 32.581 32.600 0.213 0.000 1.400 56 M HN 0.846 nan 8.290 nan 0.000 0.508 57 N N 1.023 119.779 118.700 0.093 0.000 2.814 57 N HA -0.151 4.589 4.740 -0.001 0.000 0.247 57 N C -0.171 175.367 175.510 0.047 0.000 1.089 57 N CA 0.855 53.940 53.050 0.057 0.000 0.682 57 N CB -1.423 37.084 38.487 0.033 0.000 0.970 57 N HN 0.551 nan 8.380 nan 0.000 0.554 58 A N -1.415 121.450 122.820 0.075 0.000 2.639 58 A HA 0.378 4.697 4.320 -0.001 0.000 0.221 58 A C 1.508 179.138 177.584 0.077 0.000 0.879 58 A CA 0.166 52.243 52.037 0.066 0.000 1.189 58 A CB -0.584 18.473 19.000 0.096 0.000 1.231 58 A HN 0.437 nan 8.150 nan 0.000 0.457 59 C N -0.750 118.591 119.300 0.067 0.000 2.391 59 C HA -0.250 4.209 4.460 -0.001 0.000 0.276 59 C C 2.466 177.494 174.990 0.063 0.000 1.217 59 C CA 1.760 60.816 59.018 0.063 0.000 1.766 59 C CB -1.367 26.406 27.740 0.054 0.000 2.046 59 C HN 0.763 nan 8.230 nan 0.000 0.475 60 M N -0.229 119.405 119.600 0.056 0.000 2.446 60 M HA -0.038 4.442 4.480 -0.001 0.000 0.263 60 M C 1.528 177.861 176.300 0.055 0.000 1.066 60 M CA 1.510 56.841 55.300 0.051 0.000 1.087 60 M CB -0.130 32.495 32.600 0.041 0.000 1.406 60 M HN 0.404 nan 8.290 nan 0.000 0.459 61 M N -0.379 119.260 119.600 0.065 0.000 2.404 61 M HA 0.239 4.718 4.480 -0.001 0.000 0.271 61 M C 0.832 177.189 176.300 0.095 0.000 1.128 61 M CA -0.369 54.977 55.300 0.077 0.000 0.982 61 M CB 0.213 32.861 32.600 0.081 0.000 1.445 61 M HN 0.167 nan 8.290 nan 0.000 0.495 62 G N 1.989 110.842 108.800 0.088 0.000 2.636 62 G HA2 0.270 4.230 3.960 -0.001 0.000 0.246 62 G HA3 0.270 4.230 3.960 -0.001 0.000 0.246 62 G C -2.835 172.117 174.900 0.087 0.000 1.216 62 G CA -0.826 44.330 45.100 0.093 0.000 0.854 62 G HN 0.061 nan 8.290 nan 0.000 0.572 63 P HA 0.202 nan 4.420 nan 0.000 0.271 63 P C -0.269 177.113 177.300 0.136 0.000 1.220 63 P CA -0.326 62.838 63.100 0.107 0.000 0.768 63 P CB 1.204 32.970 31.700 0.109 0.000 0.848 64 V N 5.308 125.304 119.914 0.136 0.000 2.465 64 V HA 0.295 4.414 4.120 -0.001 0.000 0.279 64 V C 0.293 176.465 176.094 0.130 0.000 1.045 64 V CA -0.160 62.238 62.300 0.164 0.000 0.938 64 V CB 1.572 33.505 31.823 0.184 0.000 0.986 64 V HN 0.241 nan 8.190 nan 0.000 0.467 65 V N 5.282 125.281 119.914 0.141 0.000 2.686 65 V HA 0.526 4.645 4.120 -0.001 0.000 0.306 65 V C -0.587 175.467 176.094 -0.067 0.000 1.065 65 V CA -0.647 61.695 62.300 0.070 0.000 0.894 65 V CB 2.121 34.051 31.823 0.178 0.000 1.004 65 V HN 0.613 nan 8.190 nan 0.000 0.424 66 V N 6.205 125.933 119.914 -0.310 0.000 2.531 66 V HA 0.684 4.803 4.120 -0.001 0.000 0.301 66 V C -0.815 174.991 176.094 -0.480 0.000 1.034 66 V CA -0.301 61.578 62.300 -0.701 0.000 0.865 66 V CB 2.181 33.059 31.823 -1.576 0.000 0.995 66 V HN 0.635 nan 8.190 nan 0.000 0.424 67 V N 8.322 127.963 119.914 -0.454 0.000 2.350 67 V HA 0.489 4.608 4.120 -0.001 0.000 0.276 67 V C -0.612 175.274 176.094 -0.346 0.000 1.028 67 V CA -0.356 61.770 62.300 -0.290 0.000 0.860 67 V CB 0.942 32.669 31.823 -0.160 0.000 0.990 67 V HN 0.861 nan 8.190 nan 0.000 0.453 68 Y N 5.468 125.737 120.300 -0.051 0.000 2.567 68 Y HA 0.398 4.948 4.550 -0.001 0.000 0.333 68 Y C -1.495 174.382 175.900 -0.039 0.000 1.106 68 Y CA -2.205 55.888 58.100 -0.012 0.000 1.157 68 Y CB 2.244 40.736 38.460 0.054 0.000 1.277 68 Y HN 0.431 nan 8.280 nan 0.000 0.490 69 P HA -0.024 nan 4.420 nan 0.000 0.237 69 P C 0.047 177.498 177.300 0.252 0.000 1.178 69 P CA 0.971 64.249 63.100 0.296 0.000 0.766 69 P CB 0.235 32.043 31.700 0.180 0.000 0.876 70 D N 0.429 120.906 120.400 0.128 0.000 2.133 70 D HA -0.104 4.535 4.640 -0.001 0.000 0.192 70 D C 1.615 177.937 176.300 0.036 0.000 1.001 70 D CA 2.156 56.202 54.000 0.076 0.000 0.844 70 D CB -0.898 39.954 40.800 0.087 0.000 0.944 70 D HN 0.203 nan 8.370 nan 0.000 0.447 71 G N -0.904 107.821 108.800 -0.125 0.000 2.171 71 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.238 71 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.238 71 G C -0.027 174.803 174.900 -0.117 0.000 1.039 71 G CA 0.110 45.094 45.100 -0.193 0.000 0.759 71 G HN 0.337 nan 8.290 nan 0.000 0.501 72 V N -0.060 119.704 119.914 -0.251 0.000 2.439 72 V HA 0.669 4.788 4.120 -0.001 0.000 0.282 72 V C 0.055 175.941 176.094 -0.348 0.000 1.039 72 V CA -0.512 61.666 62.300 -0.204 0.000 0.913 72 V CB 0.963 32.632 31.823 -0.257 0.000 0.983 72 V HN 0.303 nan 8.190 nan 0.000 0.460 73 W N 4.236 125.322 121.300 -0.356 0.000 2.417 73 W HA 0.623 5.282 4.660 -0.002 0.000 0.315 73 W C -0.454 175.929 176.519 -0.226 0.000 1.045 73 W CA -0.726 56.474 57.345 -0.241 0.000 1.221 73 W CB 0.635 30.012 29.460 -0.139 0.000 1.309 73 W HN 0.457 nan 8.180 nan 0.000 0.453 74 Y N 1.476 121.872 120.300 0.159 0.000 2.457 74 Y HA 0.787 5.337 4.550 -0.001 0.000 0.333 74 Y C 0.926 176.914 175.900 0.146 0.000 1.119 74 Y CA -0.938 57.245 58.100 0.138 0.000 1.143 74 Y CB 2.092 40.626 38.460 0.122 0.000 1.230 74 Y HN 0.476 nan 8.280 nan 0.000 0.469 75 G N -0.102 108.882 108.800 0.307 0.000 2.660 75 G HA2 0.434 4.393 3.960 -0.001 0.000 0.294 75 G HA3 0.434 4.393 3.960 -0.001 0.000 0.294 75 G C -1.257 173.737 174.900 0.156 0.000 1.369 75 G CA -0.947 44.276 45.100 0.206 0.000 0.912 75 G HN 0.710 nan 8.290 nan 0.000 0.479 76 Q N -1.591 118.281 119.800 0.121 0.000 2.475 76 Q HA -0.173 4.166 4.340 -0.001 0.000 0.280 76 Q C 0.180 176.226 176.000 0.077 0.000 1.234 76 Q CA 0.278 56.134 55.803 0.088 0.000 0.873 76 Q CB -1.652 27.131 28.738 0.075 0.000 1.256 76 Q HN 0.398 nan 8.270 nan 0.000 0.475 77 V N 0.870 120.839 119.914 0.091 0.000 2.614 77 V HA 0.162 4.282 4.120 -0.001 0.000 0.291 77 V C 0.674 176.791 176.094 0.039 0.000 1.049 77 V CA 0.421 62.757 62.300 0.061 0.000 1.038 77 V CB 1.344 33.223 31.823 0.094 0.000 0.980 77 V HN 0.133 nan 8.190 nan 0.000 0.481 78 K N 4.862 125.262 120.400 -0.000 0.000 2.208 78 K HA 0.400 4.719 4.320 -0.001 0.000 0.247 78 K C -1.920 174.646 176.600 -0.057 0.000 0.953 78 K CA -1.778 54.501 56.287 -0.014 0.000 0.837 78 K CB 1.945 34.436 32.500 -0.016 0.000 1.131 78 K HN 0.216 nan 8.250 nan 0.000 0.431 79 P HA -0.260 nan 4.420 nan 0.000 0.216 79 P C 0.607 177.827 177.300 -0.133 0.000 1.154 79 P CA 1.398 64.436 63.100 -0.103 0.000 0.865 79 P CB 0.202 31.862 31.700 -0.067 0.000 0.789 80 E N -0.817 119.328 120.200 -0.092 0.000 2.510 80 E HA -0.166 4.183 4.350 -0.001 0.000 0.202 80 E C 0.759 177.294 176.600 -0.109 0.000 1.072 80 E CA 0.974 57.319 56.400 -0.092 0.000 0.883 80 E CB -0.932 28.732 29.700 -0.060 0.000 0.818 80 E HN 0.389 nan 8.360 nan 0.000 0.548 81 D N 0.731 121.052 120.400 -0.132 0.000 2.327 81 D HA 0.010 4.649 4.640 -0.001 0.000 0.205 81 D C 2.034 178.203 176.300 -0.218 0.000 0.989 81 D CA 0.264 54.179 54.000 -0.142 0.000 0.873 81 D CB 0.336 41.064 40.800 -0.120 0.000 0.955 81 D HN 0.046 nan 8.370 nan 0.000 0.515 82 V N 1.901 121.614 119.914 -0.334 0.000 2.278 82 V HA -0.272 3.847 4.120 -0.001 0.000 0.251 82 V C 2.294 178.167 176.094 -0.369 0.000 1.062 82 V CA 1.902 63.853 62.300 -0.583 0.000 1.038 82 V CB -0.402 30.934 31.823 -0.810 0.000 0.646 82 V HN 0.216 nan 8.190 nan 0.000 0.447 83 D N -0.330 119.925 120.400 -0.241 0.000 2.092 83 D HA -0.251 4.388 4.640 -0.001 0.000 0.193 83 D C 2.252 178.496 176.300 -0.094 0.000 0.994 83 D CA 1.945 55.857 54.000 -0.147 0.000 0.828 83 D CB 0.066 40.800 40.800 -0.110 0.000 0.963 83 D HN 0.666 nan 8.370 nan 0.000 0.450 84 E N 0.159 120.307 120.200 -0.086 0.000 2.077 84 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 84 E C 2.579 179.167 176.600 -0.018 0.000 0.989 84 E CA 0.730 57.104 56.400 -0.044 0.000 0.800 84 E CB -0.137 29.537 29.700 -0.043 0.000 0.746 84 E HN 0.350 nan 8.360 nan 0.000 0.452 85 I N 0.540 121.078 120.570 -0.054 0.000 2.208 85 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 85 I C 2.403 178.573 176.117 0.089 0.000 1.097 85 I CA 0.806 62.111 61.300 0.008 0.000 1.363 85 I CB -0.158 37.799 38.000 -0.071 0.000 1.051 85 I HN 0.095 nan 8.210 nan 0.000 0.413 86 V N 0.453 120.394 119.914 0.045 0.000 2.343 86 V HA -0.219 3.900 4.120 -0.001 0.000 0.247 86 V C 2.464 178.587 176.094 0.048 0.000 1.051 86 V CA 1.695 64.032 62.300 0.063 0.000 1.036 86 V CB -0.547 31.292 31.823 0.026 0.000 0.654 86 V HN 0.389 nan 8.190 nan 0.000 0.451 87 E N -0.029 120.188 120.200 0.030 0.000 2.014 87 E HA -0.101 4.248 4.350 -0.001 0.000 0.190 87 E C 2.337 178.972 176.600 0.058 0.000 0.980 87 E CA 0.794 57.213 56.400 0.032 0.000 0.807 87 E CB -0.321 29.386 29.700 0.012 0.000 0.770 87 E HN 0.387 nan 8.360 nan 0.000 0.451 88 K N 0.159 120.600 120.400 0.068 0.000 2.057 88 K HA -0.130 4.189 4.320 -0.001 0.000 0.207 88 K C 2.149 178.843 176.600 0.157 0.000 1.049 88 K CA 1.254 57.594 56.287 0.088 0.000 0.931 88 K CB -0.439 32.105 32.500 0.073 0.000 0.714 88 K HN 0.410 nan 8.250 nan 0.000 0.440 89 H N -0.258 118.850 119.070 0.065 0.000 2.315 89 H HA 0.162 4.717 4.556 -0.002 0.000 0.318 89 H C 2.203 177.572 175.328 0.068 0.000 1.068 89 H CA 0.359 56.461 56.048 0.090 0.000 1.465 89 H CB 0.221 30.084 29.762 0.167 0.000 1.475 89 H HN -0.103 nan 8.280 nan 0.000 0.597 90 L N 0.823 122.063 121.223 0.028 0.000 2.081 90 L HA -0.206 4.134 4.340 -0.001 0.000 0.212 90 L C 2.402 179.282 176.870 0.017 0.000 1.080 90 L CA 1.496 56.294 54.840 -0.071 0.000 0.754 90 L CB -0.291 41.732 42.059 -0.059 0.000 0.893 90 L HN 0.344 nan 8.230 nan 0.000 0.433 91 K N -0.397 120.035 120.400 0.053 0.000 2.108 91 K HA 0.058 4.378 4.320 -0.001 0.000 0.204 91 K C 2.030 178.669 176.600 0.065 0.000 1.036 91 K CA 0.880 57.197 56.287 0.050 0.000 0.965 91 K CB -0.310 32.214 32.500 0.041 0.000 0.804 91 K HN 0.268 nan 8.250 nan 0.000 0.454 92 G N 0.393 109.239 108.800 0.078 0.000 2.625 92 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.214 92 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.214 92 G C 0.887 175.839 174.900 0.088 0.000 1.132 92 G CA 0.664 45.807 45.100 0.072 0.000 0.782 92 G HN 0.466 nan 8.290 nan 0.000 0.538 93 G N -0.245 108.640 108.800 0.141 0.000 2.203 93 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.263 93 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.263 93 G C 0.068 175.023 174.900 0.090 0.000 1.012 93 G CA 0.579 45.775 45.100 0.160 0.000 0.749 93 G HN 0.720 nan 8.290 nan 0.000 0.512 94 E N 0.624 120.863 120.200 0.066 0.000 2.186 94 E HA 0.472 4.822 4.350 -0.001 0.000 0.255 94 E C -2.659 173.871 176.600 -0.117 0.000 0.881 94 E CA -2.460 53.920 56.400 -0.033 0.000 0.752 94 E CB 1.690 31.396 29.700 0.010 0.000 1.176 94 E HN 0.113 nan 8.360 nan 0.000 0.421 95 P HA -0.079 nan 4.420 nan 0.000 0.265 95 P C -0.590 176.726 177.300 0.027 0.000 1.187 95 P CA -0.109 62.803 63.100 -0.313 0.000 0.766 95 P CB 0.618 32.095 31.700 -0.373 0.000 0.820 96 V N 4.660 124.719 119.914 0.241 0.000 2.326 96 V HA -0.019 4.100 4.120 -0.001 0.000 0.249 96 V C 1.626 177.856 176.094 0.227 0.000 1.114 96 V CA 0.377 62.791 62.300 0.190 0.000 1.028 96 V CB -0.314 31.584 31.823 0.125 0.000 1.170 96 V HN 0.578 nan 8.190 nan 0.000 0.494 97 E N 4.346 124.612 120.200 0.110 0.000 2.171 97 E HA -0.242 4.107 4.350 -0.001 0.000 0.197 97 E C 2.221 178.879 176.600 0.096 0.000 0.997 97 E CA 1.266 57.715 56.400 0.082 0.000 0.810 97 E CB -0.040 29.681 29.700 0.035 0.000 0.738 97 E HN 0.828 nan 8.360 nan 0.000 0.467 98 R N 0.541 121.096 120.500 0.091 0.000 2.241 98 R HA -0.045 4.294 4.340 -0.001 0.000 0.224 98 R C 1.842 178.206 176.300 0.107 0.000 1.101 98 R CA 0.969 57.115 56.100 0.077 0.000 0.995 98 R CB -0.240 30.091 30.300 0.052 0.000 0.870 98 R HN 0.181 nan 8.270 nan 0.000 0.463 99 L N 0.938 122.269 121.223 0.180 0.000 2.731 99 L HA 0.259 4.598 4.340 -0.001 0.000 0.240 99 L C 0.075 177.150 176.870 0.341 0.000 1.120 99 L CA -0.464 54.522 54.840 0.244 0.000 0.913 99 L CB 1.078 43.269 42.059 0.219 0.000 1.213 99 L HN -0.086 nan 8.230 nan 0.000 0.515 100 V N 2.647 122.718 119.914 0.261 0.000 2.599 100 V HA -0.075 4.044 4.120 -0.001 0.000 0.300 100 V C 1.322 177.462 176.094 0.076 0.000 1.034 100 V CA 0.606 62.959 62.300 0.089 0.000 1.115 100 V CB 1.029 32.839 31.823 -0.022 0.000 0.934 100 V HN 0.293 nan 8.190 nan 0.000 0.485 101 I N 1.334 121.951 120.570 0.079 0.000 4.139 101 I HA 0.514 4.683 4.170 -0.001 0.000 0.335 101 I C 0.549 176.663 176.117 -0.005 0.000 1.327 101 I CA 0.194 61.529 61.300 0.057 0.000 1.112 101 I CB 0.809 38.865 38.000 0.094 0.000 1.058 101 I HN 0.567 nan 8.210 nan 0.000 0.396 102 S N 0.613 116.310 115.700 -0.005 0.000 2.683 102 S HA 0.452 4.922 4.470 -0.001 0.000 0.278 102 S C -1.805 172.786 174.600 -0.016 0.000 1.059 102 S CA -0.782 57.361 58.200 -0.094 0.000 0.847 102 S CB 1.504 64.519 63.200 -0.310 0.000 1.078 102 S HN 0.307 nan 8.310 nan 0.000 0.456 103 K N 0.968 121.341 120.400 -0.045 0.000 2.464 103 K HA 0.591 4.910 4.320 -0.001 0.000 0.253 103 K C 0.717 177.327 176.600 0.018 0.000 0.933 103 K CA -0.339 55.964 56.287 0.025 0.000 0.801 103 K CB 1.572 34.060 32.500 -0.019 0.000 1.271 103 K HN 1.184 nan 8.250 nan 0.000 0.430 104 G N 1.987 110.846 108.800 0.099 0.000 2.353 104 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.258 104 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.258 104 G C -0.063 174.902 174.900 0.107 0.000 1.013 104 G CA 0.844 46.001 45.100 0.096 0.000 0.622 104 G HN 0.494 nan 8.290 nan 0.000 0.535 105 K N -0.246 120.147 120.400 -0.011 0.000 2.579 105 K HA 0.476 4.795 4.320 -0.001 0.000 0.284 105 K C -3.069 173.130 176.600 -0.668 0.000 0.990 105 K CA -2.029 54.176 56.287 -0.137 0.000 0.880 105 K CB 2.483 34.895 32.500 -0.147 0.000 1.488 105 K HN -0.059 nan 8.250 nan 0.000 0.425 106 P HA 0.110 nan 4.420 nan 0.000 0.271 106 P C -2.617 174.181 177.300 -0.837 0.000 1.233 106 P CA -1.128 61.051 63.100 -1.536 0.000 0.789 106 P CB -0.179 30.970 31.700 -0.919 0.000 0.951 107 P HA 0.165 nan 4.420 nan 0.000 0.276 107 P C 0.831 177.998 177.300 -0.221 0.000 1.253 107 P CA 0.848 63.746 63.100 -0.336 0.000 0.766 107 P CB 0.128 31.701 31.700 -0.212 0.000 0.845 108 G N 2.717 111.428 108.800 -0.149 0.000 2.254 108 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.225 108 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.225 108 G C 0.151 175.019 174.900 -0.053 0.000 1.003 108 G CA -0.055 44.996 45.100 -0.081 0.000 0.622 108 G HN 0.578 nan 8.290 nan 0.000 0.507 109 M N 1.104 120.643 119.600 -0.100 0.000 2.250 109 M HA 0.674 5.153 4.480 -0.001 0.000 0.344 109 M C 0.383 176.695 176.300 0.019 0.000 1.150 109 M CA -0.776 54.499 55.300 -0.043 0.000 1.147 109 M CB 0.617 33.158 32.600 -0.098 0.000 1.498 109 M HN 0.169 nan 8.290 nan 0.000 0.461 110 F N 0.000 119.908 119.950 -0.070 0.000 2.286 110 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 110 F CA 0.000 57.967 58.000 -0.055 0.000 1.383 110 F CB 0.000 38.976 39.000 -0.040 0.000 1.145 110 F HN 0.000 nan 8.300 nan 0.000 0.574