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 1o4i_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIQAEEWYFG KITRRESERL LLNAENPRGT FLVRESETTK GAYCLSVSDF DATA SEQUENCE DNAKGLNVKH YKIRKLDSGG FYITSRTQFN SLQQLVAYYS KHADGLCHRL DATA SEQUENCE TTVCPT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.484 174.600 -0.193 0.000 1.055 1 S CA 0.000 58.137 58.200 -0.105 0.000 1.107 1 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 2 I N 3.189 123.609 120.570 -0.251 0.000 2.353 2 I HA -0.084 4.093 4.170 0.012 0.000 0.248 2 I C 2.136 177.946 176.117 -0.511 0.000 1.119 2 I CA 1.060 62.088 61.300 -0.452 0.000 1.417 2 I CB -0.136 37.523 38.000 -0.569 0.000 1.078 2 I HN 0.373 nan 8.210 nan 0.000 0.421 3 Q N 0.536 120.148 119.800 -0.312 0.000 2.291 3 Q HA -0.051 4.296 4.340 0.012 0.000 0.205 3 Q C 2.285 178.225 176.000 -0.100 0.000 0.970 3 Q CA 1.365 57.114 55.803 -0.091 0.000 0.876 3 Q CB -0.384 28.345 28.738 -0.015 0.000 0.935 3 Q HN 0.543 nan 8.270 nan 0.000 0.455 4 A N 1.034 123.752 122.820 -0.170 0.000 2.119 4 A HA -0.054 4.273 4.320 0.012 0.000 0.216 4 A C 0.702 178.131 177.584 -0.258 0.000 1.152 4 A CA 0.257 52.193 52.037 -0.167 0.000 0.708 4 A CB 0.080 18.997 19.000 -0.137 0.000 0.805 4 A HN 0.078 nan 8.150 nan 0.000 0.460 5 E N 1.260 121.203 120.200 -0.428 0.000 2.344 5 E HA 0.024 4.381 4.350 0.012 0.000 0.270 5 E C 0.902 177.145 176.600 -0.595 0.000 1.021 5 E CA 0.002 55.945 56.400 -0.763 0.000 0.887 5 E CB 0.556 29.235 29.700 -1.701 0.000 0.997 5 E HN 0.628 nan 8.360 nan 0.000 0.429 6 E N 4.856 124.773 120.200 -0.472 0.000 2.268 6 E HA -0.178 4.179 4.350 0.012 0.000 0.195 6 E C 1.136 177.674 176.600 -0.104 0.000 0.995 6 E CA 0.963 57.216 56.400 -0.245 0.000 0.836 6 E CB -0.212 29.416 29.700 -0.120 0.000 0.763 6 E HN 0.764 nan 8.360 nan 0.000 0.491 7 W N -0.196 121.174 121.300 0.116 0.000 3.256 7 W HA 0.197 4.862 4.660 0.009 0.000 0.269 7 W C -0.113 176.605 176.519 0.332 0.000 1.310 7 W CA -0.951 56.487 57.345 0.154 0.000 1.673 7 W CB -0.796 28.670 29.460 0.010 0.000 1.115 7 W HN -0.171 nan 8.180 nan 0.000 0.686 8 Y N 1.750 122.116 120.300 0.110 0.000 2.477 8 Y HA 0.255 4.814 4.550 0.015 0.000 0.349 8 Y C 0.109 176.156 175.900 0.245 0.000 0.977 8 Y CA -1.561 56.659 58.100 0.201 0.000 1.214 8 Y CB 0.062 38.435 38.460 -0.144 0.000 1.124 8 Y HN -0.201 nan 8.280 nan 0.000 0.521 9 F N 3.651 123.321 119.950 -0.468 0.000 2.765 9 F HA 0.257 4.791 4.527 0.012 0.000 0.302 9 F C 1.686 177.206 175.800 -0.467 0.000 1.111 9 F CA 0.247 58.039 58.000 -0.347 0.000 1.359 9 F CB -0.399 38.498 39.000 -0.170 0.000 1.097 9 F HN 0.827 nan 8.300 nan 0.000 0.577 10 G N 0.612 108.871 108.800 -0.902 0.000 2.583 10 G HA2 -0.395 3.572 3.960 0.012 0.000 0.292 10 G HA3 -0.395 3.572 3.960 0.012 0.000 0.292 10 G C 0.466 175.306 174.900 -0.100 0.000 1.203 10 G CA 0.031 44.849 45.100 -0.470 0.000 0.987 10 G HN 0.277 nan 8.290 nan 0.000 0.554 11 K N 1.604 122.013 120.400 0.014 0.000 2.111 11 K HA 0.452 4.779 4.320 0.012 0.000 0.249 11 K C 0.409 177.027 176.600 0.030 0.000 1.157 11 K CA -0.011 56.300 56.287 0.041 0.000 1.048 11 K CB -0.960 31.572 32.500 0.054 0.000 1.498 11 K HN 0.603 nan 8.250 nan 0.000 0.344 12 I N -0.381 120.208 120.570 0.032 0.000 2.785 12 I HA 0.437 4.614 4.170 0.012 0.000 0.302 12 I C 0.171 176.298 176.117 0.017 0.000 1.069 12 I CA -0.973 60.349 61.300 0.037 0.000 1.045 12 I CB 1.938 39.984 38.000 0.076 0.000 1.236 12 I HN 0.185 nan 8.210 nan 0.000 0.429 13 T N 0.485 115.042 114.554 0.006 0.000 2.788 13 T HA 0.270 4.628 4.350 0.012 0.000 0.287 13 T C 1.016 175.692 174.700 -0.040 0.000 1.007 13 T CA -0.306 61.783 62.100 -0.018 0.000 1.005 13 T CB 1.435 70.292 68.868 -0.018 0.000 1.012 13 T HN 0.915 nan 8.240 nan 0.000 0.530 14 R N 0.307 120.752 120.500 -0.091 0.000 2.091 14 R HA -0.124 4.223 4.340 0.012 0.000 0.238 14 R C 2.610 178.864 176.300 -0.077 0.000 1.136 14 R CA 1.510 57.504 56.100 -0.177 0.000 0.959 14 R CB -0.286 29.830 30.300 -0.308 0.000 0.856 14 R HN 0.805 nan 8.270 nan 0.000 0.437 15 R N 0.250 120.721 120.500 -0.048 0.000 2.081 15 R HA -0.196 4.152 4.340 0.012 0.000 0.235 15 R C 2.121 178.425 176.300 0.006 0.000 1.131 15 R CA 2.011 58.104 56.100 -0.012 0.000 0.960 15 R CB -0.178 30.115 30.300 -0.013 0.000 0.856 15 R HN 0.221 nan 8.270 nan 0.000 0.436 16 E N 0.406 120.608 120.200 0.004 0.000 2.077 16 E HA -0.161 4.197 4.350 0.012 0.000 0.193 16 E C 1.824 178.430 176.600 0.011 0.000 0.989 16 E CA 2.017 58.425 56.400 0.015 0.000 0.800 16 E CB -0.161 29.554 29.700 0.025 0.000 0.746 16 E HN 0.401 nan 8.360 nan 0.000 0.452 17 S N -0.025 115.678 115.700 0.005 0.000 2.383 17 S HA -0.228 4.249 4.470 0.012 0.000 0.229 17 S C 1.921 176.531 174.600 0.017 0.000 1.030 17 S CA 1.379 59.571 58.200 -0.014 0.000 1.002 17 S CB -0.486 62.737 63.200 0.037 0.000 0.829 17 S HN 0.395 nan 8.310 nan 0.000 0.467 18 E N 1.075 121.314 120.200 0.064 0.000 2.072 18 E HA -0.107 4.250 4.350 0.012 0.000 0.191 18 E C 2.403 179.015 176.600 0.020 0.000 0.985 18 E CA 0.919 57.352 56.400 0.055 0.000 0.801 18 E CB -0.214 29.533 29.700 0.079 0.000 0.750 18 E HN 0.543 nan 8.360 nan 0.000 0.452 19 R N 0.879 121.389 120.500 0.017 0.000 2.083 19 R HA -0.169 4.179 4.340 0.012 0.000 0.237 19 R C 2.310 178.615 176.300 0.008 0.000 1.137 19 R CA 1.195 57.303 56.100 0.013 0.000 0.951 19 R CB -0.213 30.097 30.300 0.016 0.000 0.851 19 R HN 0.171 nan 8.270 nan 0.000 0.434 20 L N 0.364 121.587 121.223 0.000 0.000 2.056 20 L HA -0.162 4.186 4.340 0.012 0.000 0.207 20 L C 2.310 179.165 176.870 -0.026 0.000 1.078 20 L CA 1.045 55.880 54.840 -0.008 0.000 0.749 20 L CB -0.208 41.832 42.059 -0.031 0.000 0.901 20 L HN 0.257 nan 8.230 nan 0.000 0.433 21 L N -0.761 120.438 121.223 -0.040 0.000 2.313 21 L HA -0.102 4.245 4.340 0.012 0.000 0.214 21 L C 1.892 178.754 176.870 -0.014 0.000 1.119 21 L CA 0.413 55.229 54.840 -0.039 0.000 0.809 21 L CB -0.112 41.914 42.059 -0.054 0.000 0.933 21 L HN 0.253 nan 8.230 nan 0.000 0.449 22 L N -0.078 121.143 121.223 -0.002 0.000 2.645 22 L HA 0.009 4.356 4.340 0.012 0.000 0.235 22 L C 0.901 177.779 176.870 0.013 0.000 1.150 22 L CA -0.182 54.665 54.840 0.011 0.000 0.911 22 L CB -0.631 41.437 42.059 0.014 0.000 1.077 22 L HN 0.276 nan 8.230 nan 0.000 0.438 23 N N 1.143 119.846 118.700 0.006 0.000 2.468 23 N HA 0.012 4.759 4.740 0.012 0.000 0.265 23 N C 1.055 176.566 175.510 0.002 0.000 1.199 23 N CA 0.509 53.561 53.050 0.004 0.000 0.928 23 N CB 1.702 40.190 38.487 0.001 0.000 1.059 23 N HN 0.147 nan 8.380 nan 0.000 0.467 24 A N 4.260 127.082 122.820 0.003 0.000 2.084 24 A HA -0.162 4.166 4.320 0.012 0.000 0.221 24 A C 1.697 179.261 177.584 -0.033 0.000 1.161 24 A CA 1.379 53.413 52.037 -0.006 0.000 0.653 24 A CB -0.242 18.756 19.000 -0.003 0.000 0.802 24 A HN 0.870 nan 8.150 nan 0.000 0.457 25 E N 0.161 120.345 120.200 -0.027 0.000 2.358 25 E HA -0.044 4.314 4.350 0.012 0.000 0.195 25 E C -0.328 176.246 176.600 -0.043 0.000 1.010 25 E CA -0.211 56.167 56.400 -0.037 0.000 0.856 25 E CB -0.071 29.616 29.700 -0.023 0.000 0.795 25 E HN 0.501 nan 8.360 nan 0.000 0.504 26 N N 2.805 121.484 118.700 -0.035 0.000 2.442 26 N HA 0.086 4.834 4.740 0.012 0.000 0.265 26 N C -2.172 173.302 175.510 -0.060 0.000 1.138 26 N CA -0.900 52.129 53.050 -0.036 0.000 0.956 26 N CB 0.570 39.044 38.487 -0.022 0.000 1.067 26 N HN 0.054 nan 8.380 nan 0.000 0.474 27 P HA 0.236 nan 4.420 nan 0.000 0.279 27 P C -0.216 177.007 177.300 -0.128 0.000 1.276 27 P CA -0.511 62.524 63.100 -0.108 0.000 0.801 27 P CB 1.229 32.877 31.700 -0.086 0.000 1.127 28 R N -0.574 119.793 120.500 -0.222 0.000 2.640 28 R HA 0.314 4.662 4.340 0.012 0.000 0.270 28 R C 1.291 177.305 176.300 -0.477 0.000 1.024 28 R CA 1.130 56.990 56.100 -0.400 0.000 1.085 28 R CB -0.708 29.161 30.300 -0.718 0.000 0.963 28 R HN 0.907 nan 8.270 nan 0.000 0.426 29 G N 1.532 110.192 108.800 -0.234 0.000 2.175 29 G HA2 -0.280 3.688 3.960 0.012 0.000 0.244 29 G HA3 -0.280 3.688 3.960 0.012 0.000 0.244 29 G C 0.244 175.243 174.900 0.165 0.000 0.982 29 G CA 0.190 45.316 45.100 0.044 0.000 0.641 29 G HN 0.600 nan 8.290 nan 0.000 0.527 30 T N 1.329 115.937 114.554 0.090 0.000 2.928 30 T HA 0.505 4.862 4.350 0.012 0.000 0.305 30 T C -0.004 174.800 174.700 0.173 0.000 1.035 30 T CA 1.139 63.304 62.100 0.108 0.000 1.145 30 T CB 0.472 69.346 68.868 0.010 0.000 0.963 30 T HN 1.211 nan 8.240 nan 0.000 0.545 31 F N 1.844 121.775 119.950 -0.031 0.000 2.745 31 F HA 0.802 5.335 4.527 0.011 0.000 0.316 31 F C -2.084 173.675 175.800 -0.068 0.000 1.155 31 F CA -1.748 56.220 58.000 -0.053 0.000 0.937 31 F CB 1.119 40.092 39.000 -0.045 0.000 1.361 31 F HN 0.519 nan 8.300 nan 0.000 0.472 32 L N -0.274 120.893 121.223 -0.094 0.000 2.710 32 L HA 0.882 5.229 4.340 0.012 0.000 0.260 32 L C -2.033 174.941 176.870 0.172 0.000 0.993 32 L CA -1.055 53.681 54.840 -0.173 0.000 0.877 32 L CB 1.550 43.152 42.059 -0.762 0.000 1.461 32 L HN 0.635 nan 8.230 nan 0.000 0.413 33 V N 1.154 121.263 119.914 0.326 0.000 2.555 33 V HA 0.907 5.034 4.120 0.012 0.000 0.302 33 V C -0.189 176.040 176.094 0.225 0.000 1.038 33 V CA -0.351 62.180 62.300 0.385 0.000 0.887 33 V CB 1.745 33.941 31.823 0.621 0.000 0.991 33 V HN 1.048 nan 8.190 nan 0.000 0.434 34 R N 2.137 122.770 120.500 0.221 0.000 2.795 34 R HA 0.679 5.027 4.340 0.012 0.000 0.268 34 R C -0.997 175.493 176.300 0.316 0.000 1.041 34 R CA -1.047 55.106 56.100 0.089 0.000 0.927 34 R CB 1.829 32.156 30.300 0.044 0.000 1.235 34 R HN 0.529 nan 8.270 nan 0.000 0.463 35 E N 0.887 121.238 120.200 0.250 0.000 2.390 35 E HA 0.083 4.441 4.350 0.012 0.000 0.261 35 E C -0.475 176.196 176.600 0.119 0.000 1.076 35 E CA -0.294 56.253 56.400 0.245 0.000 0.905 35 E CB 1.207 31.006 29.700 0.164 0.000 0.984 35 E HN 0.461 nan 8.360 nan 0.000 0.427 36 S N 1.335 117.068 115.700 0.054 0.000 2.564 36 S HA -0.024 4.454 4.470 0.012 0.000 0.278 36 S C 0.881 175.479 174.600 -0.004 0.000 1.333 36 S CA -0.200 58.010 58.200 0.015 0.000 1.048 36 S CB 0.724 63.913 63.200 -0.018 0.000 0.900 36 S HN 0.507 nan 8.310 nan 0.000 0.505 37 E N 1.740 121.929 120.200 -0.019 0.000 2.072 37 E HA -0.101 4.257 4.350 0.012 0.000 0.191 37 E C 1.593 178.181 176.600 -0.020 0.000 0.985 37 E CA 1.718 58.105 56.400 -0.021 0.000 0.801 37 E CB -0.012 29.666 29.700 -0.038 0.000 0.750 37 E HN 0.934 nan 8.360 nan 0.000 0.452 38 T N -3.143 111.395 114.554 -0.025 0.000 2.975 38 T HA 0.090 4.447 4.350 0.012 0.000 0.257 38 T C 0.703 175.387 174.700 -0.026 0.000 1.003 38 T CA -0.300 61.786 62.100 -0.023 0.000 0.932 38 T CB 0.541 69.395 68.868 -0.022 0.000 1.087 38 T HN -0.200 nan 8.240 nan 0.000 0.512 39 T N 5.052 119.586 114.554 -0.032 0.000 2.811 39 T HA 0.374 4.732 4.350 0.012 0.000 0.309 39 T C 0.081 174.743 174.700 -0.063 0.000 1.005 39 T CA -0.892 61.184 62.100 -0.041 0.000 0.955 39 T CB 0.770 69.615 68.868 -0.039 0.000 0.970 39 T HN 0.379 nan 8.240 nan 0.000 0.496 40 K N 2.246 122.613 120.400 -0.054 0.000 2.485 40 K HA 0.192 4.520 4.320 0.012 0.000 0.277 40 K C 1.171 177.710 176.600 -0.100 0.000 0.990 40 K CA 0.418 56.666 56.287 -0.065 0.000 0.994 40 K CB -0.397 32.079 32.500 -0.040 0.000 0.906 40 K HN 0.756 nan 8.250 nan 0.000 0.488 41 G N 0.635 109.351 108.800 -0.140 0.000 2.189 41 G HA2 -0.282 3.685 3.960 0.012 0.000 0.267 41 G HA3 -0.282 3.685 3.960 0.012 0.000 0.267 41 G C 0.252 174.954 174.900 -0.329 0.000 0.975 41 G CA 0.579 45.563 45.100 -0.193 0.000 0.644 41 G HN 1.144 nan 8.290 nan 0.000 0.537 42 A N -0.849 121.781 122.820 -0.317 0.000 2.320 42 A HA 0.893 5.221 4.320 0.012 0.000 0.334 42 A C -0.456 176.878 177.584 -0.417 0.000 1.147 42 A CA -0.662 51.193 52.037 -0.303 0.000 0.820 42 A CB 1.057 19.985 19.000 -0.121 0.000 1.218 42 A HN 0.584 nan 8.150 nan 0.000 0.482 43 Y N -1.046 119.334 120.300 0.132 0.000 2.602 43 Y HA 0.604 5.162 4.550 0.014 0.000 0.330 43 Y C 0.268 176.258 175.900 0.151 0.000 1.114 43 Y CA -0.608 57.606 58.100 0.190 0.000 1.182 43 Y CB 1.963 40.589 38.460 0.278 0.000 1.305 43 Y HN 0.710 nan 8.280 nan 0.000 0.502 44 C N 2.488 121.998 119.300 0.351 0.000 2.431 44 C HA 0.593 5.060 4.460 0.012 0.000 0.321 44 C C -1.203 173.942 174.990 0.259 0.000 1.202 44 C CA -0.834 58.329 59.018 0.240 0.000 1.398 44 C CB -0.092 27.746 27.740 0.164 0.000 2.047 44 C HN 0.685 nan 8.230 nan 0.000 0.465 45 L N 5.729 127.098 121.223 0.245 0.000 2.255 45 L HA 0.556 4.903 4.340 0.012 0.000 0.289 45 L C -0.035 176.974 176.870 0.232 0.000 1.046 45 L CA 0.814 55.792 54.840 0.230 0.000 0.816 45 L CB 1.108 43.268 42.059 0.167 0.000 1.197 45 L HN 0.711 nan 8.230 nan 0.000 0.427 46 S N 4.149 119.959 115.700 0.183 0.000 2.442 46 S HA 0.794 5.271 4.470 0.012 0.000 0.297 46 S C -0.667 173.966 174.600 0.055 0.000 1.131 46 S CA -0.578 57.664 58.200 0.071 0.000 1.092 46 S CB 1.485 64.759 63.200 0.123 0.000 0.998 46 S HN 0.443 nan 8.310 nan 0.000 0.478 47 V N 2.683 122.592 119.914 -0.009 0.000 2.709 47 V HA 0.559 4.686 4.120 0.012 0.000 0.308 47 V C 0.059 176.156 176.094 0.005 0.000 1.062 47 V CA -1.020 61.328 62.300 0.078 0.000 0.901 47 V CB 2.136 34.070 31.823 0.184 0.000 1.003 47 V HN 0.925 nan 8.190 nan 0.000 0.425 48 S N 2.049 117.763 115.700 0.023 0.000 2.586 48 S HA 0.700 5.178 4.470 0.012 0.000 0.274 48 S C -0.760 173.850 174.600 0.017 0.000 1.281 48 S CA -0.355 57.846 58.200 0.002 0.000 1.035 48 S CB 1.799 64.998 63.200 -0.001 0.000 0.962 48 S HN 0.813 nan 8.310 nan 0.000 0.512 49 D N -0.098 120.320 120.400 0.031 0.000 2.559 49 D HA 0.695 5.342 4.640 0.012 0.000 0.250 49 D C -1.776 174.596 176.300 0.120 0.000 1.135 49 D CA -0.662 53.372 54.000 0.057 0.000 0.955 49 D CB 1.792 42.627 40.800 0.057 0.000 1.442 49 D HN 0.522 nan 8.370 nan 0.000 0.471 50 F N 1.354 121.287 119.950 -0.028 0.000 2.604 50 F HA 0.456 4.990 4.527 0.012 0.000 0.316 50 F C -1.932 173.868 175.800 -0.001 0.000 1.136 50 F CA -0.539 57.448 58.000 -0.021 0.000 0.989 50 F CB 1.454 40.432 39.000 -0.037 0.000 1.258 50 F HN 0.353 nan 8.300 nan 0.000 0.451 51 D N 2.757 122.599 120.400 -0.930 0.000 2.615 51 D HA 0.282 4.930 4.640 0.012 0.000 0.267 51 D C -0.561 175.274 176.300 -0.776 0.000 1.236 51 D CA -0.689 52.948 54.000 -0.604 0.000 0.839 51 D CB 0.755 41.432 40.800 -0.205 0.000 1.380 51 D HN 0.275 nan 8.370 nan 0.000 0.433 52 N N -0.030 118.460 118.700 -0.351 0.000 2.244 52 N HA -0.051 4.696 4.740 0.012 0.000 0.183 52 N C 1.647 177.045 175.510 -0.187 0.000 1.016 52 N CA 1.479 54.400 53.050 -0.215 0.000 0.866 52 N CB -0.487 37.970 38.487 -0.050 0.000 0.980 52 N HN 0.593 nan 8.380 nan 0.000 0.430 53 A N 1.508 124.227 122.820 -0.168 0.000 1.845 53 A HA -0.116 4.212 4.320 0.012 0.000 0.215 53 A C 2.002 179.507 177.584 -0.133 0.000 1.195 53 A CA 1.530 53.497 52.037 -0.118 0.000 0.616 53 A CB -0.225 18.721 19.000 -0.089 0.000 0.832 53 A HN 0.253 nan 8.150 nan 0.000 0.443 54 K N -1.633 118.660 120.400 -0.180 0.000 2.354 54 K HA 0.345 4.673 4.320 0.012 0.000 0.194 54 K C 1.113 177.591 176.600 -0.205 0.000 1.045 54 K CA 0.424 56.618 56.287 -0.155 0.000 1.026 54 K CB 0.245 32.670 32.500 -0.124 0.000 0.866 54 K HN 0.689 nan 8.250 nan 0.000 0.530 55 G N 2.092 110.650 108.800 -0.405 0.000 2.562 55 G HA2 -0.290 3.677 3.960 0.012 0.000 0.250 55 G HA3 -0.290 3.677 3.960 0.012 0.000 0.250 55 G C -0.809 173.902 174.900 -0.315 0.000 1.269 55 G CA -0.376 44.440 45.100 -0.474 0.000 0.919 55 G HN 0.148 nan 8.290 nan 0.000 0.574 56 L N 2.333 123.604 121.223 0.079 0.000 2.360 56 L HA 0.620 4.967 4.340 0.012 0.000 0.276 56 L C 0.536 177.431 176.870 0.042 0.000 1.121 56 L CA 0.426 55.372 54.840 0.176 0.000 0.845 56 L CB -0.066 42.123 42.059 0.217 0.000 1.143 56 L HN 1.197 nan 8.230 nan 0.000 0.452 57 N N 2.749 121.461 118.700 0.019 0.000 2.934 57 N HA 0.757 5.505 4.740 0.012 0.000 0.253 57 N C -1.902 173.589 175.510 -0.032 0.000 1.466 57 N CA -1.028 52.013 53.050 -0.015 0.000 0.858 57 N CB 1.656 40.119 38.487 -0.039 0.000 1.459 57 N HN 0.184 nan 8.380 nan 0.000 0.532 58 V N -0.246 119.625 119.914 -0.072 0.000 2.735 58 V HA 0.593 4.720 4.120 0.012 0.000 0.310 58 V C -0.712 175.210 176.094 -0.288 0.000 1.061 58 V CA -0.748 61.452 62.300 -0.166 0.000 0.913 58 V CB 1.707 33.424 31.823 -0.177 0.000 1.005 58 V HN 0.619 nan 8.190 nan 0.000 0.428 59 K N 2.405 122.576 120.400 -0.381 0.000 2.328 59 K HA 0.636 4.964 4.320 0.012 0.000 0.246 59 K C -1.134 174.975 176.600 -0.818 0.000 0.955 59 K CA -0.700 55.288 56.287 -0.498 0.000 0.817 59 K CB 1.978 34.292 32.500 -0.311 0.000 1.208 59 K HN 0.753 nan 8.250 nan 0.000 0.432 60 H N 1.581 120.333 119.070 -0.530 0.000 2.589 60 H HA 0.359 4.922 4.556 0.012 0.000 0.351 60 H C -0.902 174.029 175.328 -0.663 0.000 1.074 60 H CA -0.457 55.344 56.048 -0.411 0.000 1.203 60 H CB 1.305 30.953 29.762 -0.189 0.000 1.558 60 H HN 0.449 nan 8.280 nan 0.000 0.522 61 Y N 0.761 121.115 120.300 0.091 0.000 2.391 61 Y HA 0.222 4.780 4.550 0.013 0.000 0.341 61 Y C 0.466 176.402 175.900 0.060 0.000 0.965 61 Y CA -0.876 57.248 58.100 0.039 0.000 1.067 61 Y CB 2.084 40.520 38.460 -0.041 0.000 1.199 61 Y HN 0.399 nan 8.280 nan 0.000 0.450 62 K N 3.752 124.260 120.400 0.181 0.000 2.276 62 K HA 0.525 4.852 4.320 0.012 0.000 0.283 62 K C -1.133 175.542 176.600 0.126 0.000 1.044 62 K CA -0.158 56.208 56.287 0.132 0.000 0.944 62 K CB 0.503 33.050 32.500 0.078 0.000 1.012 62 K HN 0.698 nan 8.250 nan 0.000 0.472 63 I N 5.399 126.056 120.570 0.146 0.000 2.362 63 I HA 0.314 4.492 4.170 0.012 0.000 0.289 63 I C 0.014 176.164 176.117 0.055 0.000 0.994 63 I CA -0.998 60.386 61.300 0.141 0.000 1.158 63 I CB 1.312 39.489 38.000 0.295 0.000 1.315 63 I HN 0.471 nan 8.210 nan 0.000 0.451 64 R N 4.382 124.748 120.500 -0.224 0.000 2.536 64 R HA 0.561 4.908 4.340 0.012 0.000 0.279 64 R C -0.555 175.526 176.300 -0.365 0.000 1.001 64 R CA -1.069 54.812 56.100 -0.364 0.000 1.027 64 R CB 1.458 31.355 30.300 -0.673 0.000 1.096 64 R HN 0.369 nan 8.270 nan 0.000 0.502 65 K N 2.057 122.294 120.400 -0.272 0.000 2.507 65 K HA 0.381 4.708 4.320 0.012 0.000 0.252 65 K C -1.137 175.311 176.600 -0.253 0.000 0.943 65 K CA -0.354 55.691 56.287 -0.404 0.000 0.808 65 K CB 0.879 33.123 32.500 -0.426 0.000 1.142 65 K HN 0.479 nan 8.250 nan 0.000 0.426 66 L N 3.574 124.682 121.223 -0.191 0.000 2.399 66 L HA 0.359 4.707 4.340 0.012 0.000 0.266 66 L C 0.436 177.248 176.870 -0.096 0.000 1.114 66 L CA -0.497 54.303 54.840 -0.067 0.000 0.804 66 L CB 1.101 43.177 42.059 0.028 0.000 1.146 66 L HN 0.760 nan 8.230 nan 0.000 0.451 67 D N -0.670 119.699 120.400 -0.051 0.000 2.224 67 D HA -0.118 4.529 4.640 0.012 0.000 0.205 67 D C 1.735 178.018 176.300 -0.027 0.000 0.965 67 D CA 0.893 54.869 54.000 -0.040 0.000 0.852 67 D CB 0.182 40.969 40.800 -0.022 0.000 0.947 67 D HN 0.523 nan 8.370 nan 0.000 0.494 68 S N -0.675 115.014 115.700 -0.019 0.000 2.547 68 S HA 0.099 4.577 4.470 0.012 0.000 0.235 68 S C 1.905 176.501 174.600 -0.007 0.000 0.980 68 S CA 0.658 58.854 58.200 -0.008 0.000 0.941 68 S CB 0.066 63.265 63.200 -0.001 0.000 0.763 68 S HN 0.495 nan 8.310 nan 0.000 0.532 69 G N 0.735 109.514 108.800 -0.034 0.000 2.284 69 G HA2 -0.128 3.839 3.960 0.012 0.000 0.216 69 G HA3 -0.128 3.839 3.960 0.012 0.000 0.216 69 G C 0.301 175.175 174.900 -0.042 0.000 1.009 69 G CA -0.374 44.707 45.100 -0.031 0.000 0.625 69 G HN 0.887 nan 8.290 nan 0.000 0.501 70 G N -0.067 108.733 108.800 -0.000 0.000 2.476 70 G HA2 0.566 4.534 3.960 0.012 0.000 0.269 70 G HA3 0.566 4.534 3.960 0.012 0.000 0.269 70 G C -0.669 174.255 174.900 0.039 0.000 1.195 70 G CA -0.463 44.699 45.100 0.104 0.000 0.843 70 G HN 0.295 nan 8.290 nan 0.000 0.545 71 F N 0.739 120.833 119.950 0.241 0.000 2.469 71 F HA 0.627 5.160 4.527 0.010 0.000 0.332 71 F C -0.090 175.921 175.800 0.352 0.000 1.103 71 F CA -0.334 57.796 58.000 0.216 0.000 0.979 71 F CB 2.074 41.204 39.000 0.217 0.000 1.137 71 F HN 0.635 nan 8.300 nan 0.000 0.463 72 Y N 0.460 120.986 120.300 0.376 0.000 2.702 72 Y HA 0.566 5.122 4.550 0.011 0.000 0.336 72 Y C -0.870 175.177 175.900 0.244 0.000 1.203 72 Y CA -1.404 56.885 58.100 0.316 0.000 1.072 72 Y CB 0.547 39.102 38.460 0.159 0.000 1.327 72 Y HN 0.412 nan 8.280 nan 0.000 0.456 73 I N 0.312 121.119 120.570 0.394 0.000 2.729 73 I HA 0.060 4.238 4.170 0.012 0.000 0.256 73 I C 0.702 177.055 176.117 0.394 0.000 1.115 73 I CA 0.843 62.291 61.300 0.247 0.000 1.446 73 I CB 0.597 38.646 38.000 0.082 0.000 1.176 73 I HN 0.743 nan 8.210 nan 0.000 0.446 74 T N -0.144 114.646 114.554 0.394 0.000 2.797 74 T HA 0.167 4.525 4.350 0.012 0.000 0.279 74 T C 1.161 175.904 174.700 0.072 0.000 0.991 74 T CA -0.243 62.007 62.100 0.250 0.000 0.979 74 T CB 1.308 70.258 68.868 0.137 0.000 0.943 74 T HN 0.277 nan 8.240 nan 0.000 0.444 75 S N 5.068 120.622 115.700 -0.243 0.000 2.440 75 S HA -0.080 4.397 4.470 0.012 0.000 0.238 75 S C 1.826 176.166 174.600 -0.433 0.000 1.010 75 S CA 0.356 58.068 58.200 -0.813 0.000 0.972 75 S CB -0.229 62.618 63.200 -0.589 0.000 0.774 75 S HN 0.684 nan 8.310 nan 0.000 0.501 76 R N 1.168 121.537 120.500 -0.219 0.000 2.235 76 R HA 0.107 4.454 4.340 0.012 0.000 0.213 76 R C 0.057 176.237 176.300 -0.201 0.000 1.059 76 R CA 0.753 56.751 56.100 -0.170 0.000 0.997 76 R CB -0.571 29.672 30.300 -0.095 0.000 0.884 76 R HN 0.415 nan 8.270 nan 0.000 0.462 77 T N 1.778 116.211 114.554 -0.202 0.000 3.068 77 T HA 0.307 4.665 4.350 0.012 0.000 0.364 77 T C -0.360 174.093 174.700 -0.411 0.000 1.161 77 T CA -0.443 61.460 62.100 -0.328 0.000 1.155 77 T CB 1.655 70.403 68.868 -0.201 0.000 1.060 77 T HN 0.018 nan 8.240 nan 0.000 0.513 78 Q N 1.823 121.273 119.800 -0.584 0.000 2.248 78 Q HA 0.766 5.113 4.340 0.012 0.000 0.263 78 Q C -1.119 174.322 176.000 -0.932 0.000 1.007 78 Q CA -0.895 54.648 55.803 -0.434 0.000 0.877 78 Q CB 2.000 30.641 28.738 -0.162 0.000 1.315 78 Q HN 0.489 nan 8.270 nan 0.000 0.454 79 F N -0.057 119.966 119.950 0.122 0.000 2.588 79 F HA 0.329 4.861 4.527 0.009 0.000 0.314 79 F C 0.880 176.805 175.800 0.209 0.000 1.069 79 F CA -0.970 57.090 58.000 0.101 0.000 0.931 79 F CB 1.285 40.322 39.000 0.062 0.000 1.260 79 F HN 0.404 nan 8.300 nan 0.000 0.465 80 N N 0.248 119.136 118.700 0.313 0.000 2.494 80 N HA -0.014 4.733 4.740 0.012 0.000 0.182 80 N C -0.219 175.498 175.510 0.345 0.000 1.076 80 N CA 0.528 53.744 53.050 0.276 0.000 0.908 80 N CB 0.126 38.712 38.487 0.165 0.000 0.967 80 N HN 0.596 nan 8.380 nan 0.000 0.449 81 S N -1.536 114.318 115.700 0.256 0.000 2.588 81 S HA 0.291 4.768 4.470 0.012 0.000 0.269 81 S C 0.379 174.691 174.600 -0.480 0.000 1.157 81 S CA -0.813 57.325 58.200 -0.103 0.000 0.824 81 S CB 1.113 64.290 63.200 -0.037 0.000 1.126 81 S HN -0.107 nan 8.310 nan 0.000 0.464 82 L N 1.366 121.965 121.223 -1.040 0.000 2.141 82 L HA 0.070 4.418 4.340 0.012 0.000 0.209 82 L C 2.475 179.196 176.870 -0.248 0.000 1.094 82 L CA 2.025 56.438 54.840 -0.713 0.000 0.763 82 L CB -1.180 40.479 42.059 -0.667 0.000 0.908 82 L HN 0.884 nan 8.230 nan 0.000 0.437 83 Q N -0.812 118.947 119.800 -0.069 0.000 2.084 83 Q HA -0.236 4.112 4.340 0.012 0.000 0.202 83 Q C 2.269 178.234 176.000 -0.058 0.000 0.978 83 Q CA 2.052 57.917 55.803 0.103 0.000 0.844 83 Q CB -0.271 28.552 28.738 0.143 0.000 0.898 83 Q HN 0.586 nan 8.270 nan 0.000 0.426 84 Q N -0.096 119.654 119.800 -0.083 0.000 2.167 84 Q HA -0.082 4.265 4.340 0.012 0.000 0.202 84 Q C 2.054 177.786 176.000 -0.446 0.000 0.970 84 Q CA 0.874 56.618 55.803 -0.099 0.000 0.855 84 Q CB -0.107 28.691 28.738 0.099 0.000 0.911 84 Q HN 0.394 nan 8.270 nan 0.000 0.438 85 L N -0.084 120.781 121.223 -0.595 0.000 2.017 85 L HA -0.177 4.170 4.340 0.012 0.000 0.208 85 L C 2.097 178.645 176.870 -0.537 0.000 1.073 85 L CA 0.976 55.203 54.840 -1.021 0.000 0.745 85 L CB -0.169 41.662 42.059 -0.380 0.000 0.894 85 L HN 0.035 nan 8.230 nan 0.000 0.432 86 V N 0.369 120.022 119.914 -0.436 0.000 2.343 86 V HA -0.309 3.818 4.120 0.012 0.000 0.247 86 V C 2.826 178.702 176.094 -0.364 0.000 1.051 86 V CA 1.750 63.751 62.300 -0.499 0.000 1.036 86 V CB -1.054 30.265 31.823 -0.841 0.000 0.654 86 V HN 0.625 nan 8.190 nan 0.000 0.451 87 A N -1.117 121.547 122.820 -0.259 0.000 1.933 87 A HA -0.266 4.061 4.320 0.012 0.000 0.218 87 A C 2.146 179.642 177.584 -0.146 0.000 1.175 87 A CA 2.052 53.997 52.037 -0.154 0.000 0.628 87 A CB -0.732 18.227 19.000 -0.067 0.000 0.814 87 A HN 0.675 nan 8.150 nan 0.000 0.444 88 Y N -1.021 119.057 120.300 -0.370 0.000 2.163 88 Y HA -0.228 4.329 4.550 0.011 0.000 0.288 88 Y C 1.943 177.662 175.900 -0.301 0.000 1.136 88 Y CA 1.930 59.830 58.100 -0.334 0.000 1.147 88 Y CB -0.367 37.717 38.460 -0.627 0.000 0.987 88 Y HN 0.367 nan 8.280 nan 0.000 0.509 89 Y N -0.534 119.710 120.300 -0.093 0.000 2.632 89 Y HA -0.073 4.484 4.550 0.013 0.000 0.301 89 Y C 2.305 178.040 175.900 -0.276 0.000 1.172 89 Y CA 0.836 58.833 58.100 -0.172 0.000 1.328 89 Y CB -0.049 38.298 38.460 -0.188 0.000 1.016 89 Y HN 0.079 nan 8.280 nan 0.000 0.529 90 S N -0.775 114.810 115.700 -0.191 0.000 2.527 90 S HA -0.019 4.458 4.470 0.012 0.000 0.222 90 S C 1.754 176.238 174.600 -0.193 0.000 0.985 90 S CA 0.553 58.636 58.200 -0.195 0.000 0.921 90 S CB 0.104 63.198 63.200 -0.177 0.000 0.772 90 S HN 0.292 nan 8.310 nan 0.000 0.529 91 K N 0.323 120.557 120.400 -0.277 0.000 2.387 91 K HA 0.223 4.551 4.320 0.012 0.000 0.197 91 K C -0.001 176.244 176.600 -0.592 0.000 1.127 91 K CA 0.499 56.537 56.287 -0.415 0.000 0.950 91 K CB 0.271 32.478 32.500 -0.490 0.000 1.017 91 K HN 0.392 nan 8.250 nan 0.000 0.519 92 H N -0.552 118.248 119.070 -0.449 0.000 2.489 92 H HA 0.363 4.926 4.556 0.011 0.000 0.343 92 H C 0.477 175.703 175.328 -0.170 0.000 1.086 92 H CA -0.168 55.653 56.048 -0.379 0.000 1.198 92 H CB 2.237 31.613 29.762 -0.643 0.000 1.490 92 H HN -0.005 nan 8.280 nan 0.000 0.504 93 A N 2.937 125.744 122.820 -0.021 0.000 1.898 93 A HA -0.096 4.232 4.320 0.012 0.000 0.214 93 A C 0.754 178.394 177.584 0.093 0.000 1.183 93 A CA 1.116 53.145 52.037 -0.013 0.000 0.622 93 A CB -0.034 18.908 19.000 -0.096 0.000 0.824 93 A HN 0.897 nan 8.150 nan 0.000 0.444 94 D N -2.119 118.351 120.400 0.116 0.000 3.771 94 D HA -0.217 4.430 4.640 0.012 0.000 0.145 94 D C 1.203 177.554 176.300 0.086 0.000 0.892 94 D CA 2.301 56.392 54.000 0.152 0.000 1.080 94 D CB -1.469 39.527 40.800 0.326 0.000 0.498 94 D HN 0.520 nan 8.370 nan 0.000 0.499 95 G N 0.049 108.894 108.800 0.075 0.000 3.088 95 G HA2 0.394 4.361 3.960 0.012 0.000 0.217 95 G HA3 0.394 4.361 3.960 0.012 0.000 0.217 95 G C 0.710 175.575 174.900 -0.059 0.000 1.159 95 G CA -0.104 45.009 45.100 0.022 0.000 0.760 95 G HN 0.297 nan 8.290 nan 0.000 0.550 96 L N 0.550 121.667 121.223 -0.177 0.000 2.466 96 L HA 0.091 4.439 4.340 0.012 0.000 0.257 96 L C 2.382 179.229 176.870 -0.038 0.000 1.189 96 L CA -0.814 53.818 54.840 -0.347 0.000 0.813 96 L CB 0.944 42.720 42.059 -0.472 0.000 1.118 96 L HN 0.290 nan 8.230 nan 0.000 0.471 97 C N -1.269 118.099 119.300 0.113 0.000 2.419 97 C HA -0.000 4.467 4.460 0.012 0.000 0.283 97 C C 0.866 175.958 174.990 0.171 0.000 1.373 97 C CA 0.159 59.272 59.018 0.158 0.000 1.781 97 C CB -1.242 26.616 27.740 0.197 0.000 1.886 97 C HN 0.835 nan 8.230 nan 0.000 0.520 98 H N 0.395 119.471 119.070 0.009 0.000 3.060 98 H HA 0.313 4.876 4.556 0.012 0.000 0.330 98 H C -0.791 174.516 175.328 -0.034 0.000 1.305 98 H CA -0.445 55.604 56.048 0.002 0.000 1.209 98 H CB 1.317 31.096 29.762 0.028 0.000 1.913 98 H HN 0.480 nan 8.280 nan 0.000 0.534 99 R N 3.042 123.395 120.500 -0.245 0.000 2.694 99 R HA 0.282 4.630 4.340 0.012 0.000 0.268 99 R C -0.385 175.952 176.300 0.061 0.000 1.061 99 R CA -0.480 55.562 56.100 -0.097 0.000 1.133 99 R CB 0.515 30.707 30.300 -0.180 0.000 1.020 99 R HN 0.265 nan 8.270 nan 0.000 0.475 100 L N 2.714 123.877 121.223 -0.101 0.000 2.410 100 L HA 0.093 4.440 4.340 0.012 0.000 0.273 100 L C 1.335 178.190 176.870 -0.025 0.000 1.152 100 L CA -0.046 54.665 54.840 -0.216 0.000 0.855 100 L CB 1.102 42.661 42.059 -0.833 0.000 1.129 100 L HN 1.050 nan 8.230 nan 0.000 0.463 101 T N -2.000 112.654 114.554 0.168 0.000 3.391 101 T HA 0.069 4.426 4.350 0.012 0.000 0.233 101 T C 0.707 175.558 174.700 0.252 0.000 0.960 101 T CA 0.276 62.482 62.100 0.177 0.000 1.342 101 T CB 0.546 69.498 68.868 0.139 0.000 1.124 101 T HN 0.498 nan 8.240 nan 0.000 0.396 102 T N 2.070 116.781 114.554 0.262 0.000 2.856 102 T HA 0.607 4.964 4.350 0.012 0.000 0.283 102 T C -0.678 174.042 174.700 0.034 0.000 1.008 102 T CA -0.668 61.531 62.100 0.164 0.000 0.997 102 T CB 1.479 70.391 68.868 0.075 0.000 0.992 102 T HN 0.270 nan 8.240 nan 0.000 0.454 103 V N 4.267 124.135 119.914 -0.077 0.000 2.572 103 V HA 0.151 4.278 4.120 0.012 0.000 0.291 103 V C 1.384 177.389 176.094 -0.149 0.000 1.039 103 V CA -0.747 61.362 62.300 -0.318 0.000 1.055 103 V CB 0.359 32.135 31.823 -0.079 0.000 0.969 103 V HN 1.136 nan 8.190 nan 0.000 0.482 104 C N 8.925 128.096 119.300 -0.215 0.000 2.590 104 C HA 0.209 4.676 4.460 0.012 0.000 0.411 104 C C -1.631 173.412 174.990 0.088 0.000 1.420 104 C CA -0.961 58.000 59.018 -0.094 0.000 1.643 104 C CB -0.403 27.192 27.740 -0.241 0.000 2.528 104 C HN 0.773 nan 8.230 nan 0.000 0.606 105 P HA 0.275 nan 4.420 nan 0.000 0.274 105 P C -0.100 177.284 177.300 0.139 0.000 1.231 105 P CA -0.009 63.145 63.100 0.090 0.000 0.790 105 P CB 0.626 32.350 31.700 0.040 0.000 0.951 106 T N 0.000 114.629 114.554 0.126 0.000 3.816 106 T HA 0.000 4.357 4.350 0.012 0.000 0.228 106 T CA 0.000 62.175 62.100 0.124 0.000 1.349 106 T CB 0.000 68.892 68.868 0.040 0.000 0.612 106 T HN 0.000 nan 8.240 nan 0.000 0.658