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 1r4c_1_D DATA FIRST_RESID 11 DATA SEQUENCE GGPMDASVEE EGVRRALDFA VGEYNKASND MYHSRALQVV RARKQIVAGV DATA SEQUENCE NYFLDVELGR TTcTKTQPNL DNcPFHDQPH LKRKAFcSFQ IYAVPWQGTM DATA SEQUENCE TLSKSTcQDA 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 11 G C 0.000 174.876 174.900 -0.040 0.000 0.946 11 G CA 0.000 45.059 45.100 -0.069 0.000 0.502 12 G N -0.030 108.754 108.800 -0.026 0.000 2.949 12 G HA2 0.357 4.324 3.960 0.011 0.000 0.658 12 G HA3 0.357 4.324 3.960 0.011 0.000 0.658 12 G C -2.623 172.269 174.900 -0.012 0.000 1.194 12 G CA -0.144 44.947 45.100 -0.014 0.000 1.204 12 G HN 0.661 nan 8.290 nan 0.000 0.524 13 P HA 0.147 nan 4.420 nan 0.000 0.257 13 P C 0.870 178.167 177.300 -0.006 0.000 1.153 13 P CA 0.700 63.797 63.100 -0.004 0.000 0.762 13 P CB 0.169 31.869 31.700 0.002 0.000 0.743 14 M N 0.688 120.284 119.600 -0.007 0.000 2.528 14 M HA 0.485 4.972 4.480 0.011 0.000 0.318 14 M C -0.257 176.040 176.300 -0.005 0.000 1.195 14 M CA -0.964 54.331 55.300 -0.007 0.000 1.000 14 M CB 1.046 33.640 32.600 -0.010 0.000 1.615 14 M HN -0.014 nan 8.290 nan 0.000 0.469 15 D N 1.753 122.151 120.400 -0.004 0.000 2.423 15 D HA 0.431 5.078 4.640 0.011 0.000 0.238 15 D C -0.646 175.653 176.300 -0.003 0.000 1.142 15 D CA 0.579 54.577 54.000 -0.003 0.000 0.884 15 D CB 0.997 41.795 40.800 -0.003 0.000 1.199 15 D HN 0.769 nan 8.370 nan 0.000 0.438 16 A N 1.082 123.901 122.820 -0.002 0.000 2.422 16 A HA 0.463 4.789 4.320 0.011 0.000 0.302 16 A C -0.136 177.448 177.584 -0.000 0.000 1.041 16 A CA -0.734 51.302 52.037 -0.001 0.000 0.708 16 A CB 1.673 20.673 19.000 0.000 0.000 1.257 16 A HN 0.348 nan 8.150 nan 0.000 0.414 17 S N 0.966 116.666 115.700 -0.000 0.000 2.548 17 S HA 0.259 4.736 4.470 0.011 0.000 0.277 17 S C 1.348 175.949 174.600 0.002 0.000 1.315 17 S CA -0.056 58.144 58.200 0.000 0.000 1.050 17 S CB 0.578 63.778 63.200 -0.000 0.000 0.918 17 S HN 1.750 nan 8.310 nan 0.000 0.497 18 V N 2.409 122.324 119.914 0.002 0.000 3.026 18 V HA 0.045 4.172 4.120 0.011 0.000 0.265 18 V C 1.587 177.684 176.094 0.005 0.000 1.121 18 V CA 1.293 63.595 62.300 0.003 0.000 1.142 18 V CB -0.811 31.013 31.823 0.001 0.000 0.730 18 V HN 0.787 nan 8.190 nan 0.000 0.503 19 E N 0.632 120.835 120.200 0.004 0.000 2.478 19 E HA 0.125 4.482 4.350 0.011 0.000 0.194 19 E C 0.574 177.177 176.600 0.005 0.000 1.045 19 E CA 0.012 56.415 56.400 0.004 0.000 0.868 19 E CB 0.088 29.790 29.700 0.003 0.000 0.885 19 E HN 0.799 nan 8.360 nan 0.000 0.505 20 E N 1.117 121.320 120.200 0.004 0.000 2.392 20 E HA -0.029 4.327 4.350 0.011 0.000 0.264 20 E C 0.783 177.387 176.600 0.006 0.000 1.024 20 E CA -0.118 56.284 56.400 0.004 0.000 0.903 20 E CB 0.838 30.539 29.700 0.002 0.000 0.963 20 E HN -0.066 nan 8.360 nan 0.000 0.432 21 E N 2.454 122.656 120.200 0.005 0.000 2.085 21 E HA -0.166 4.191 4.350 0.011 0.000 0.194 21 E C 1.869 178.473 176.600 0.008 0.000 0.994 21 E CA 1.842 58.246 56.400 0.007 0.000 0.801 21 E CB -0.361 29.341 29.700 0.004 0.000 0.743 21 E HN 0.717 nan 8.360 nan 0.000 0.453 22 G N -0.177 108.625 108.800 0.004 0.000 2.421 22 G HA2 -0.236 3.731 3.960 0.011 0.000 0.216 22 G HA3 -0.236 3.731 3.960 0.011 0.000 0.216 22 G C 1.735 176.641 174.900 0.011 0.000 1.171 22 G CA 1.090 46.191 45.100 0.002 0.000 0.775 22 G HN 0.255 nan 8.290 nan 0.000 0.543 23 V N 0.792 120.713 119.914 0.012 0.000 2.287 23 V HA -0.216 3.911 4.120 0.011 0.000 0.248 23 V C 2.939 179.049 176.094 0.027 0.000 1.053 23 V CA 2.183 64.494 62.300 0.018 0.000 1.027 23 V CB -0.537 31.294 31.823 0.012 0.000 0.646 23 V HN 0.316 nan 8.190 nan 0.000 0.447 24 R N -0.354 120.160 120.500 0.023 0.000 2.091 24 R HA -0.144 4.203 4.340 0.011 0.000 0.238 24 R C 2.551 178.878 176.300 0.044 0.000 1.136 24 R CA 1.602 57.720 56.100 0.029 0.000 0.959 24 R CB -0.338 29.976 30.300 0.023 0.000 0.856 24 R HN 0.493 nan 8.270 nan 0.000 0.437 25 R N 0.103 120.628 120.500 0.042 0.000 2.073 25 R HA -0.014 4.333 4.340 0.011 0.000 0.229 25 R C 2.367 178.726 176.300 0.099 0.000 1.120 25 R CA 1.154 57.290 56.100 0.059 0.000 0.967 25 R CB -0.319 29.999 30.300 0.030 0.000 0.862 25 R HN 0.189 nan 8.270 nan 0.000 0.436 26 A N 1.421 124.288 122.820 0.077 0.000 1.908 26 A HA -0.193 4.134 4.320 0.011 0.000 0.218 26 A C 2.091 179.771 177.584 0.161 0.000 1.181 26 A CA 1.302 53.410 52.037 0.120 0.000 0.627 26 A CB -0.525 18.517 19.000 0.071 0.000 0.818 26 A HN 0.258 nan 8.150 nan 0.000 0.445 27 L N -0.009 121.271 121.223 0.095 0.000 2.017 27 L HA -0.154 4.193 4.340 0.011 0.000 0.208 27 L C 1.700 178.613 176.870 0.072 0.000 1.073 27 L CA 2.651 57.530 54.840 0.065 0.000 0.745 27 L CB -0.690 41.390 42.059 0.034 0.000 0.894 27 L HN 0.323 nan 8.230 nan 0.000 0.432 28 D N -0.852 119.602 120.400 0.090 0.000 2.123 28 D HA -0.244 4.403 4.640 0.011 0.000 0.196 28 D C 1.996 178.364 176.300 0.113 0.000 0.992 28 D CA 1.637 55.691 54.000 0.090 0.000 0.833 28 D CB -0.376 40.479 40.800 0.093 0.000 0.954 28 D HN 0.431 nan 8.370 nan 0.000 0.455 29 F N 1.589 121.555 119.950 0.028 0.000 2.102 29 F HA -0.166 4.367 4.527 0.010 0.000 0.298 29 F C 2.170 177.993 175.800 0.038 0.000 1.105 29 F CA 1.735 59.754 58.000 0.031 0.000 1.239 29 F CB -0.378 38.636 39.000 0.023 0.000 0.991 29 F HN -0.051 nan 8.300 nan 0.000 0.474 30 A N -0.050 122.735 122.820 -0.058 0.000 1.902 30 A HA -0.117 4.210 4.320 0.011 0.000 0.217 30 A C 2.311 179.816 177.584 -0.132 0.000 1.181 30 A CA 1.960 53.909 52.037 -0.147 0.000 0.623 30 A CB -1.412 17.599 19.000 0.018 0.000 0.818 30 A HN 0.297 nan 8.150 nan 0.000 0.443 31 V N -0.026 119.844 119.914 -0.073 0.000 2.343 31 V HA -0.186 3.940 4.120 0.011 0.000 0.247 31 V C 2.815 178.899 176.094 -0.016 0.000 1.051 31 V CA 1.938 64.208 62.300 -0.050 0.000 1.036 31 V CB -1.447 30.347 31.823 -0.049 0.000 0.654 31 V HN 0.620 nan 8.190 nan 0.000 0.451 32 G N -0.321 108.443 108.800 -0.060 0.000 2.440 32 G HA2 -0.222 3.745 3.960 0.011 0.000 0.218 32 G HA3 -0.222 3.745 3.960 0.011 0.000 0.218 32 G C 1.467 176.297 174.900 -0.117 0.000 1.154 32 G CA 0.727 45.793 45.100 -0.056 0.000 0.767 32 G HN 0.500 nan 8.290 nan 0.000 0.552 33 E N -0.156 119.886 120.200 -0.264 0.000 2.106 33 E HA -0.114 4.243 4.350 0.011 0.000 0.192 33 E C 2.016 178.562 176.600 -0.090 0.000 0.984 33 E CA 0.697 56.957 56.400 -0.233 0.000 0.806 33 E CB -0.468 29.002 29.700 -0.384 0.000 0.750 33 E HN 0.627 nan 8.360 nan 0.000 0.458 34 Y N 2.568 122.772 120.300 -0.160 0.000 2.145 34 Y HA -0.212 4.346 4.550 0.015 0.000 0.286 34 Y C 1.986 177.830 175.900 -0.094 0.000 1.145 34 Y CA 1.779 59.814 58.100 -0.109 0.000 1.148 34 Y CB -0.169 38.229 38.460 -0.103 0.000 0.981 34 Y HN -0.013 nan 8.280 nan 0.000 0.507 35 N N 0.799 119.535 118.700 0.061 0.000 2.084 35 N HA -0.227 4.520 4.740 0.011 0.000 0.190 35 N C 1.900 177.364 175.510 -0.077 0.000 1.030 35 N CA 1.755 54.790 53.050 -0.025 0.000 0.849 35 N CB -0.477 38.021 38.487 0.018 0.000 1.012 35 N HN 0.452 nan 8.380 nan 0.000 0.423 36 K N 0.873 121.236 120.400 -0.061 0.000 2.147 36 K HA -0.029 4.298 4.320 0.011 0.000 0.205 36 K C 1.658 178.206 176.600 -0.087 0.000 1.049 36 K CA 1.316 57.568 56.287 -0.057 0.000 0.936 36 K CB 0.008 32.480 32.500 -0.047 0.000 0.722 36 K HN 0.099 nan 8.250 nan 0.000 0.446 37 A N 0.812 123.552 122.820 -0.134 0.000 2.132 37 A HA 0.052 4.379 4.320 0.011 0.000 0.213 37 A C 1.020 178.490 177.584 -0.191 0.000 1.154 37 A CA 0.445 52.395 52.037 -0.145 0.000 0.753 37 A CB -0.180 18.733 19.000 -0.145 0.000 0.826 37 A HN 0.458 nan 8.150 nan 0.000 0.469 38 S N -0.073 115.466 115.700 -0.269 0.000 2.614 38 S HA 0.172 4.649 4.470 0.011 0.000 0.265 38 S C 0.375 174.889 174.600 -0.143 0.000 1.303 38 S CA -0.381 57.655 58.200 -0.272 0.000 1.000 38 S CB 0.409 63.380 63.200 -0.382 0.000 0.935 38 S HN 0.355 nan 8.310 nan 0.000 0.551 39 N N 0.842 119.477 118.700 -0.108 0.000 2.270 39 N HA 0.092 4.838 4.740 0.011 0.000 0.198 39 N C -0.693 174.789 175.510 -0.047 0.000 1.117 39 N CA 0.043 53.053 53.050 -0.066 0.000 0.845 39 N CB -0.101 38.356 38.487 -0.051 0.000 0.980 39 N HN 0.658 nan 8.380 nan 0.000 0.486 40 D N 1.331 121.706 120.400 -0.042 0.000 2.304 40 D HA 0.052 4.699 4.640 0.011 0.000 0.250 40 D C 1.597 177.886 176.300 -0.019 0.000 1.107 40 D CA -0.305 53.697 54.000 0.003 0.000 0.885 40 D CB 1.077 41.910 40.800 0.055 0.000 1.192 40 D HN 0.089 nan 8.370 nan 0.000 0.436 41 M N 1.595 121.149 119.600 -0.078 0.000 2.562 41 M HA 0.040 4.527 4.480 0.011 0.000 0.257 41 M C -0.375 175.806 176.300 -0.198 0.000 1.099 41 M CA 0.529 55.723 55.300 -0.177 0.000 1.099 41 M CB 0.002 32.423 32.600 -0.299 0.000 1.427 41 M HN 0.094 nan 8.290 nan 0.000 0.489 42 Y N 0.796 121.116 120.300 0.034 0.000 2.352 42 Y HA 0.355 4.912 4.550 0.011 0.000 0.326 42 Y C 0.136 176.087 175.900 0.086 0.000 1.166 42 Y CA -1.023 57.113 58.100 0.061 0.000 1.182 42 Y CB 0.438 38.928 38.460 0.050 0.000 1.216 42 Y HN 0.118 nan 8.280 nan 0.000 0.474 43 H N 0.883 120.080 119.070 0.210 0.000 2.722 43 H HA 0.342 4.905 4.556 0.012 0.000 0.328 43 H C -0.550 174.860 175.328 0.137 0.000 1.067 43 H CA 0.178 56.308 56.048 0.136 0.000 1.447 43 H CB 0.622 30.442 29.762 0.098 0.000 1.469 43 H HN 0.578 nan 8.280 nan 0.000 0.544 44 S N 4.069 119.564 115.700 -0.342 0.000 2.608 44 S HA 0.583 5.060 4.470 0.011 0.000 0.291 44 S C -0.613 173.735 174.600 -0.421 0.000 1.146 44 S CA -0.929 57.139 58.200 -0.220 0.000 1.043 44 S CB 0.920 64.118 63.200 -0.005 0.000 1.037 44 S HN 0.844 nan 8.310 nan 0.000 0.520 45 R N 0.069 120.471 120.500 -0.164 0.000 2.781 45 R HA 0.777 5.124 4.340 0.011 0.000 0.269 45 R C -1.225 175.026 176.300 -0.082 0.000 1.025 45 R CA -1.090 54.955 56.100 -0.093 0.000 0.914 45 R CB 0.893 31.241 30.300 0.080 0.000 1.236 45 R HN 0.558 nan 8.270 nan 0.000 0.465 46 A N 1.779 124.560 122.820 -0.065 0.000 2.491 46 A HA 0.182 4.509 4.320 0.011 0.000 0.261 46 A C 0.641 178.200 177.584 -0.041 0.000 1.101 46 A CA -0.533 51.462 52.037 -0.068 0.000 0.772 46 A CB 0.106 19.075 19.000 -0.051 0.000 1.043 46 A HN 0.792 nan 8.150 nan 0.000 0.501 47 L N 1.373 122.566 121.223 -0.050 0.000 2.168 47 L HA 0.201 4.548 4.340 0.011 0.000 0.203 47 L C 0.905 177.758 176.870 -0.027 0.000 1.078 47 L CA 1.011 55.831 54.840 -0.033 0.000 0.780 47 L CB -0.002 42.034 42.059 -0.038 0.000 0.939 47 L HN 0.861 nan 8.230 nan 0.000 0.451 48 Q N -0.761 119.019 119.800 -0.034 0.000 2.352 48 Q HA 0.278 4.625 4.340 0.011 0.000 0.270 48 Q C -1.664 174.319 176.000 -0.029 0.000 1.006 48 Q CA -0.608 55.180 55.803 -0.026 0.000 0.880 48 Q CB 2.248 30.973 28.738 -0.022 0.000 1.392 48 Q HN -0.099 nan 8.270 nan 0.000 0.401 49 V N 4.412 124.313 119.914 -0.021 0.000 2.405 49 V HA 0.057 4.184 4.120 0.011 0.000 0.264 49 V C 0.877 176.961 176.094 -0.017 0.000 1.048 49 V CA 0.234 62.523 62.300 -0.020 0.000 0.966 49 V CB 0.956 32.772 31.823 -0.012 0.000 1.015 49 V HN 0.788 nan 8.190 nan 0.000 0.477 50 V N 6.014 125.917 119.914 -0.019 0.000 2.951 50 V HA 0.233 4.359 4.120 0.011 0.000 0.255 50 V C 0.940 177.027 176.094 -0.010 0.000 1.088 50 V CA 1.205 63.496 62.300 -0.015 0.000 1.109 50 V CB -0.128 31.685 31.823 -0.016 0.000 0.724 50 V HN 0.871 nan 8.190 nan 0.000 0.471 51 R N -0.264 120.230 120.500 -0.009 0.000 2.536 51 R HA 0.610 4.957 4.340 0.011 0.000 0.269 51 R C -1.595 174.703 176.300 -0.003 0.000 1.113 51 R CA 0.186 56.282 56.100 -0.005 0.000 0.948 51 R CB 1.833 32.131 30.300 -0.004 0.000 1.237 51 R HN 0.187 nan 8.270 nan 0.000 0.441 52 A N 4.634 127.453 122.820 -0.001 0.000 2.375 52 A HA 0.713 5.040 4.320 0.011 0.000 0.295 52 A C -1.033 176.552 177.584 0.002 0.000 1.066 52 A CA -0.741 51.297 52.037 0.001 0.000 0.722 52 A CB 1.305 20.306 19.000 0.002 0.000 1.206 52 A HN 0.751 nan 8.150 nan 0.000 0.435 53 R N 0.910 121.412 120.500 0.004 0.000 2.808 53 R HA 0.693 5.039 4.340 0.011 0.000 0.272 53 R C -1.026 175.276 176.300 0.004 0.000 0.995 53 R CA -0.865 55.236 56.100 0.003 0.000 0.917 53 R CB 2.890 33.192 30.300 0.003 0.000 1.217 53 R HN 0.881 nan 8.270 nan 0.000 0.471 54 K N 0.386 120.786 120.400 0.001 0.000 2.512 54 K HA 0.426 4.753 4.320 0.011 0.000 0.263 54 K C -1.490 175.107 176.600 -0.005 0.000 0.966 54 K CA -0.991 55.296 56.287 -0.001 0.000 0.851 54 K CB 2.828 35.327 32.500 -0.002 0.000 1.395 54 K HN 0.463 nan 8.250 nan 0.000 0.440 55 Q N 2.648 122.445 119.800 -0.006 0.000 2.364 55 Q HA 0.267 4.614 4.340 0.011 0.000 0.251 55 Q C -1.469 174.522 176.000 -0.015 0.000 0.927 55 Q CA -0.552 55.244 55.803 -0.012 0.000 0.924 55 Q CB 1.512 30.246 28.738 -0.006 0.000 1.419 55 Q HN 0.792 nan 8.270 nan 0.000 0.427 56 I N 3.966 124.520 120.570 -0.026 0.000 2.588 56 I HA 0.253 4.430 4.170 0.011 0.000 0.283 56 I C 0.432 176.526 176.117 -0.038 0.000 1.119 56 I CA -0.367 60.915 61.300 -0.031 0.000 1.419 56 I CB 0.687 38.662 38.000 -0.042 0.000 1.394 56 I HN 0.380 nan 8.210 nan 0.000 0.562 57 V N 2.803 122.707 119.914 -0.017 0.000 3.001 57 V HA 1.000 5.126 4.120 0.011 0.000 0.314 57 V C -0.416 175.686 176.094 0.014 0.000 1.099 57 V CA -0.731 61.568 62.300 -0.003 0.000 0.989 57 V CB 1.724 33.587 31.823 0.066 0.000 1.040 57 V HN 0.846 nan 8.190 nan 0.000 0.434 58 A N 0.828 123.652 122.820 0.007 0.000 2.449 58 A HA 1.067 5.394 4.320 0.011 0.000 0.302 58 A C -0.118 177.621 177.584 0.258 0.000 1.048 58 A CA -0.047 52.030 52.037 0.067 0.000 0.708 58 A CB 1.726 20.660 19.000 -0.110 0.000 1.274 58 A HN 2.195 nan 8.150 nan 0.000 0.410 59 G N -0.847 108.114 108.800 0.268 0.000 2.645 59 G HA2 0.600 4.566 3.960 0.011 0.000 0.292 59 G HA3 0.600 4.566 3.960 0.011 0.000 0.292 59 G C -1.853 173.030 174.900 -0.028 0.000 1.415 59 G CA -0.448 44.679 45.100 0.044 0.000 0.785 59 G HN 1.177 nan 8.290 nan 0.000 0.483 60 V N 1.531 121.293 119.914 -0.253 0.000 2.407 60 V HA 0.391 4.518 4.120 0.011 0.000 0.291 60 V C -0.756 175.135 176.094 -0.337 0.000 1.018 60 V CA -1.269 60.864 62.300 -0.279 0.000 0.842 60 V CB 1.410 33.010 31.823 -0.372 0.000 0.996 60 V HN 0.590 nan 8.190 nan 0.000 0.426 61 N N 3.423 121.962 118.700 -0.268 0.000 2.458 61 N HA 0.381 5.128 4.740 0.011 0.000 0.270 61 N C -1.063 174.072 175.510 -0.626 0.000 1.102 61 N CA -0.046 52.782 53.050 -0.370 0.000 0.967 61 N CB 1.030 39.266 38.487 -0.420 0.000 1.078 61 N HN 0.544 nan 8.380 nan 0.000 0.471 62 Y N 1.709 121.773 120.300 -0.393 0.000 2.331 62 Y HA 0.393 4.949 4.550 0.010 0.000 0.338 62 Y C -0.318 175.365 175.900 -0.362 0.000 0.992 62 Y CA -0.689 57.255 58.100 -0.260 0.000 1.121 62 Y CB 0.827 39.219 38.460 -0.114 0.000 1.184 62 Y HN 0.326 nan 8.280 nan 0.000 0.469 63 F N 4.554 124.622 119.950 0.197 0.000 2.375 63 F HA 0.510 5.042 4.527 0.009 0.000 0.361 63 F C -0.664 175.229 175.800 0.155 0.000 1.117 63 F CA -0.752 57.340 58.000 0.154 0.000 1.037 63 F CB 0.741 39.799 39.000 0.096 0.000 1.192 63 F HN 0.171 nan 8.300 nan 0.000 0.452 64 L N 3.931 125.339 121.223 0.308 0.000 2.349 64 L HA 0.472 4.819 4.340 0.011 0.000 0.278 64 L C -0.846 176.124 176.870 0.167 0.000 0.996 64 L CA -0.695 54.290 54.840 0.240 0.000 0.825 64 L CB 1.828 44.043 42.059 0.261 0.000 1.243 64 L HN 0.447 nan 8.230 nan 0.000 0.412 65 D N 3.736 124.208 120.400 0.119 0.000 2.373 65 D HA 0.453 5.100 4.640 0.011 0.000 0.227 65 D C -0.719 175.616 176.300 0.058 0.000 1.091 65 D CA -0.043 53.993 54.000 0.061 0.000 0.840 65 D CB 2.795 43.645 40.800 0.083 0.000 1.060 65 D HN 0.086 nan 8.370 nan 0.000 0.502 66 V N 1.851 121.756 119.914 -0.015 0.000 2.709 66 V HA 0.263 4.390 4.120 0.011 0.000 0.308 66 V C 0.039 176.018 176.094 -0.191 0.000 1.062 66 V CA -0.974 61.308 62.300 -0.030 0.000 0.901 66 V CB 2.686 34.561 31.823 0.085 0.000 1.003 66 V HN 0.398 nan 8.190 nan 0.000 0.425 67 E N 3.651 123.645 120.200 -0.344 0.000 2.146 67 E HA 0.556 4.913 4.350 0.011 0.000 0.282 67 E C -1.390 175.005 176.600 -0.341 0.000 0.989 67 E CA -0.450 55.531 56.400 -0.700 0.000 0.799 67 E CB 1.084 30.098 29.700 -1.143 0.000 1.088 67 E HN 0.579 nan 8.360 nan 0.000 0.397 68 L N 3.269 124.346 121.223 -0.243 0.000 2.334 68 L HA 0.617 4.963 4.340 0.011 0.000 0.275 68 L C 0.503 177.308 176.870 -0.108 0.000 1.036 68 L CA -0.787 54.008 54.840 -0.075 0.000 0.807 68 L CB 1.839 43.916 42.059 0.031 0.000 1.231 68 L HN 0.613 nan 8.230 nan 0.000 0.438 69 G N 1.247 110.039 108.800 -0.014 0.000 2.495 69 G HA2 0.481 4.447 3.960 0.011 0.000 0.318 69 G HA3 0.481 4.447 3.960 0.011 0.000 0.318 69 G C -1.239 173.842 174.900 0.300 0.000 1.257 69 G CA -0.652 44.421 45.100 -0.044 0.000 0.962 69 G HN 0.539 nan 8.290 nan 0.000 0.483 70 R N 0.688 121.343 120.500 0.258 0.000 2.347 70 R HA 0.419 4.765 4.340 0.011 0.000 0.304 70 R C 0.708 177.244 176.300 0.393 0.000 1.072 70 R CA -0.090 56.186 56.100 0.293 0.000 0.980 70 R CB 0.503 30.946 30.300 0.239 0.000 0.986 70 R HN 0.636 nan 8.270 nan 0.000 0.448 71 T N -0.325 114.359 114.554 0.216 0.000 2.923 71 T HA 0.141 4.497 4.350 0.011 0.000 0.281 71 T C 1.251 175.828 174.700 -0.206 0.000 0.995 71 T CA -0.260 61.824 62.100 -0.027 0.000 0.985 71 T CB 1.569 70.335 68.868 -0.170 0.000 1.114 71 T HN 0.639 nan 8.240 nan 0.000 0.548 72 T N -2.213 112.067 114.554 -0.456 0.000 3.129 72 T HA 0.171 4.528 4.350 0.011 0.000 0.251 72 T C 0.796 175.390 174.700 -0.177 0.000 1.117 72 T CA -0.377 61.414 62.100 -0.515 0.000 1.034 72 T CB -0.995 67.609 68.868 -0.439 0.000 0.968 72 T HN 0.611 nan 8.240 nan 0.000 0.526 73 c N 3.701 122.226 118.600 -0.125 0.000 2.463 73 c HA 0.649 5.226 4.570 0.011 0.000 0.380 73 c C 1.451 175.531 174.090 -0.016 0.000 1.264 73 c CA -0.859 55.430 56.329 -0.065 0.000 2.161 73 c CB 0.530 42.995 42.510 -0.075 0.000 2.515 73 c HN 0.707 nan 8.230 nan 0.000 0.565 74 T N 0.200 114.751 114.554 -0.004 0.000 2.816 74 T HA 0.249 4.606 4.350 0.011 0.000 0.282 74 T C 0.471 175.172 174.700 0.003 0.000 0.993 74 T CA -0.545 61.562 62.100 0.013 0.000 0.994 74 T CB 0.537 69.413 68.868 0.014 0.000 1.025 74 T HN 0.666 nan 8.240 nan 0.000 0.529 75 K N 0.646 121.051 120.400 0.009 0.000 2.630 75 K HA 0.081 4.408 4.320 0.011 0.000 0.204 75 K C 0.926 177.524 176.600 -0.003 0.000 1.024 75 K CA 0.367 56.656 56.287 0.002 0.000 1.157 75 K CB -0.312 32.192 32.500 0.007 0.000 0.899 75 K HN 0.833 nan 8.250 nan 0.000 0.501 76 T N -2.174 112.378 114.554 -0.004 0.000 3.380 76 T HA 0.106 4.463 4.350 0.011 0.000 0.289 76 T C -0.412 174.281 174.700 -0.011 0.000 1.012 76 T CA -0.766 61.330 62.100 -0.006 0.000 0.944 76 T CB -0.079 68.787 68.868 -0.003 0.000 1.172 76 T HN 0.192 nan 8.240 nan 0.000 0.502 77 Q N -0.377 119.413 119.800 -0.016 0.000 2.353 77 Q HA 0.653 5.000 4.340 0.011 0.000 0.275 77 Q C -3.232 172.752 176.000 -0.027 0.000 1.029 77 Q CA -2.141 53.649 55.803 -0.021 0.000 0.848 77 Q CB 0.676 29.400 28.738 -0.023 0.000 1.390 77 Q HN -0.039 nan 8.270 nan 0.000 0.401 78 P HA -0.108 nan 4.420 nan 0.000 0.270 78 P C -0.350 176.926 177.300 -0.039 0.000 1.216 78 P CA 0.687 63.769 63.100 -0.031 0.000 0.788 78 P CB 0.265 31.949 31.700 -0.027 0.000 0.883 79 N N 0.564 119.240 118.700 -0.041 0.000 2.740 79 N HA -0.203 4.544 4.740 0.011 0.000 0.248 79 N C 0.346 175.819 175.510 -0.062 0.000 1.062 79 N CA 0.842 53.863 53.050 -0.049 0.000 0.704 79 N CB -1.460 36.997 38.487 -0.050 0.000 0.968 79 N HN 0.481 nan 8.380 nan 0.000 0.547 80 L N -3.415 117.774 121.223 -0.057 0.000 2.201 80 L HA 0.062 4.409 4.340 0.011 0.000 0.212 80 L C 0.977 177.799 176.870 -0.081 0.000 1.105 80 L CA 1.344 56.146 54.840 -0.065 0.000 0.775 80 L CB -0.262 41.769 42.059 -0.047 0.000 0.913 80 L HN -0.041 nan 8.230 nan 0.000 0.440 81 D N 0.359 120.716 120.400 -0.072 0.000 2.340 81 D HA -0.012 4.635 4.640 0.011 0.000 0.220 81 D C 0.921 177.163 176.300 -0.096 0.000 1.039 81 D CA 0.497 54.453 54.000 -0.074 0.000 0.866 81 D CB 0.008 40.778 40.800 -0.050 0.000 0.913 81 D HN 0.658 nan 8.370 nan 0.000 0.523 82 N N -0.532 118.102 118.700 -0.110 0.000 2.184 82 N HA 0.038 4.785 4.740 0.011 0.000 0.206 82 N C 0.176 175.579 175.510 -0.179 0.000 1.151 82 N CA -0.267 52.710 53.050 -0.122 0.000 0.878 82 N CB 1.008 39.444 38.487 -0.085 0.000 1.014 82 N HN -0.035 nan 8.380 nan 0.000 0.512 83 c N 3.210 121.686 118.600 -0.206 0.000 2.634 83 c HA 0.174 4.751 4.570 0.011 0.000 0.418 83 c C -1.889 171.963 174.090 -0.398 0.000 1.373 83 c CA -1.110 55.073 56.329 -0.242 0.000 1.756 83 c CB -0.146 42.242 42.510 -0.204 0.000 2.589 83 c HN 0.258 nan 8.230 nan 0.000 0.602 84 P HA 0.188 nan 4.420 nan 0.000 0.269 84 P C -0.721 176.334 177.300 -0.407 0.000 1.215 84 P CA 0.057 62.944 63.100 -0.355 0.000 0.780 84 P CB 0.225 31.821 31.700 -0.173 0.000 0.898 85 F N 0.463 120.379 119.950 -0.056 0.000 2.418 85 F HA 0.141 4.674 4.527 0.010 0.000 0.341 85 F C 1.774 177.551 175.800 -0.038 0.000 1.120 85 F CA 0.089 58.068 58.000 -0.034 0.000 1.232 85 F CB -0.155 38.846 39.000 0.003 0.000 1.175 85 F HN 0.291 nan 8.300 nan 0.000 0.569 86 H N 2.239 121.424 119.070 0.192 0.000 3.038 86 H HA -0.066 4.497 4.556 0.012 0.000 0.338 86 H C 0.141 175.527 175.328 0.097 0.000 1.041 86 H CA 0.862 56.974 56.048 0.107 0.000 1.394 86 H CB 0.855 30.669 29.762 0.086 0.000 1.357 86 H HN 0.624 nan 8.280 nan 0.000 0.600 87 D N 1.040 121.556 120.400 0.193 0.000 2.379 87 D HA -0.031 4.616 4.640 0.011 0.000 0.218 87 D C 0.421 176.779 176.300 0.096 0.000 1.006 87 D CA 0.515 54.586 54.000 0.119 0.000 0.893 87 D CB 0.540 41.389 40.800 0.081 0.000 1.019 87 D HN 0.469 nan 8.370 nan 0.000 0.503 88 Q N 1.096 120.966 119.800 0.118 0.000 2.340 88 Q HA 0.155 4.501 4.340 0.011 0.000 0.249 88 Q C -1.620 174.400 176.000 0.034 0.000 0.957 88 Q CA -1.475 54.373 55.803 0.075 0.000 0.882 88 Q CB 0.466 29.258 28.738 0.090 0.000 1.235 88 Q HN -0.041 nan 8.270 nan 0.000 0.439 89 P HA -0.223 nan 4.420 nan 0.000 0.209 89 P C 0.621 177.814 177.300 -0.180 0.000 1.080 89 P CA 1.703 64.736 63.100 -0.111 0.000 0.971 89 P CB 0.004 31.650 31.700 -0.089 0.000 0.768 90 H N -1.748 117.315 119.070 -0.011 0.000 2.555 90 H HA 0.203 4.765 4.556 0.010 0.000 0.283 90 H C 1.670 176.961 175.328 -0.062 0.000 1.037 90 H CA 0.376 56.408 56.048 -0.026 0.000 1.169 90 H CB -0.190 29.559 29.762 -0.022 0.000 1.375 90 H HN 0.187 nan 8.280 nan 0.000 0.582 91 L N 0.482 121.697 121.223 -0.014 0.000 2.388 91 L HA 0.055 4.402 4.340 0.011 0.000 0.209 91 L C 1.072 177.831 176.870 -0.186 0.000 1.061 91 L CA 0.111 54.838 54.840 -0.189 0.000 0.834 91 L CB 0.130 41.992 42.059 -0.329 0.000 1.029 91 L HN 0.115 nan 8.230 nan 0.000 0.473 92 K N 1.959 122.340 120.400 -0.031 0.000 2.485 92 K HA 0.129 4.456 4.320 0.011 0.000 0.277 92 K C -0.156 176.455 176.600 0.017 0.000 0.990 92 K CA 0.088 56.407 56.287 0.054 0.000 0.994 92 K CB 1.052 33.586 32.500 0.056 0.000 0.906 92 K HN 0.051 nan 8.250 nan 0.000 0.488 93 R N 2.271 122.797 120.500 0.043 0.000 2.515 93 R HA 0.220 4.567 4.340 0.011 0.000 0.278 93 R C -1.652 174.654 176.300 0.010 0.000 1.107 93 R CA -0.665 55.451 56.100 0.026 0.000 0.945 93 R CB 1.706 32.026 30.300 0.034 0.000 1.219 93 R HN 0.764 nan 8.270 nan 0.000 0.434 94 K N 2.001 122.395 120.400 -0.009 0.000 2.324 94 K HA 0.746 5.073 4.320 0.011 0.000 0.253 94 K C -1.631 174.968 176.600 -0.003 0.000 0.932 94 K CA -0.552 55.706 56.287 -0.048 0.000 0.799 94 K CB 2.305 34.773 32.500 -0.053 0.000 1.154 94 K HN 0.622 nan 8.250 nan 0.000 0.425 95 A N 2.969 125.759 122.820 -0.050 0.000 2.486 95 A HA 0.667 4.994 4.320 0.011 0.000 0.300 95 A C -1.708 175.827 177.584 -0.082 0.000 1.048 95 A CA -0.645 51.399 52.037 0.011 0.000 0.696 95 A CB 0.614 19.623 19.000 0.015 0.000 1.278 95 A HN 0.560 nan 8.150 nan 0.000 0.405 96 F N 1.076 120.992 119.950 -0.057 0.000 2.415 96 F HA 0.536 5.069 4.527 0.009 0.000 0.348 96 F C 0.315 176.036 175.800 -0.132 0.000 1.119 96 F CA -0.208 57.745 58.000 -0.079 0.000 1.069 96 F CB 1.584 40.546 39.000 -0.064 0.000 1.124 96 F HN 0.575 nan 8.300 nan 0.000 0.472 97 c N 1.525 120.048 118.600 -0.127 0.000 2.561 97 c HA 0.702 5.279 4.570 0.011 0.000 0.319 97 c C -0.445 173.351 174.090 -0.490 0.000 1.198 97 c CA -0.925 55.168 56.329 -0.392 0.000 1.665 97 c CB 1.619 43.705 42.510 -0.707 0.000 2.258 97 c HN 0.773 nan 8.230 nan 0.000 0.493 98 S N 1.633 117.036 115.700 -0.494 0.000 2.498 98 S HA 0.747 5.224 4.470 0.011 0.000 0.317 98 S C -1.153 173.270 174.600 -0.294 0.000 1.090 98 S CA -0.288 57.743 58.200 -0.282 0.000 1.089 98 S CB 0.324 63.485 63.200 -0.066 0.000 0.997 98 S HN 0.487 nan 8.310 nan 0.000 0.470 99 F N 1.980 121.995 119.950 0.108 0.000 2.493 99 F HA 0.465 4.995 4.527 0.006 0.000 0.329 99 F C 0.273 176.135 175.800 0.103 0.000 1.126 99 F CA -0.949 57.104 58.000 0.089 0.000 0.937 99 F CB 1.682 40.716 39.000 0.057 0.000 1.146 99 F HN 0.447 nan 8.300 nan 0.000 0.442 100 Q N 3.676 123.644 119.800 0.279 0.000 2.347 100 Q HA 0.648 4.995 4.340 0.011 0.000 0.262 100 Q C -1.541 174.503 176.000 0.073 0.000 0.980 100 Q CA -0.618 55.249 55.803 0.107 0.000 0.867 100 Q CB 0.925 29.736 28.738 0.123 0.000 1.242 100 Q HN 0.613 nan 8.270 nan 0.000 0.453 101 I N 4.202 124.791 120.570 0.032 0.000 2.362 101 I HA 0.203 4.380 4.170 0.011 0.000 0.289 101 I C -1.034 175.147 176.117 0.106 0.000 0.994 101 I CA -0.615 60.727 61.300 0.069 0.000 1.158 101 I CB 1.080 39.105 38.000 0.042 0.000 1.315 101 I HN 0.536 nan 8.210 nan 0.000 0.451 102 Y N 6.766 127.063 120.300 -0.004 0.000 2.404 102 Y HA 0.757 5.314 4.550 0.012 0.000 0.344 102 Y C -0.111 175.814 175.900 0.041 0.000 0.970 102 Y CA -0.885 57.216 58.100 0.001 0.000 1.180 102 Y CB 0.746 39.208 38.460 0.003 0.000 1.138 102 Y HN 0.671 nan 8.280 nan 0.000 0.510 103 A N 5.309 127.908 122.820 -0.369 0.000 2.317 103 A HA 0.719 5.046 4.320 0.011 0.000 0.327 103 A C -1.426 175.898 177.584 -0.433 0.000 1.178 103 A CA -0.696 51.175 52.037 -0.277 0.000 0.817 103 A CB 0.951 19.933 19.000 -0.030 0.000 1.189 103 A HN 0.568 nan 8.150 nan 0.000 0.489 104 V N 4.854 124.620 119.914 -0.246 0.000 2.276 104 V HA 0.239 4.366 4.120 0.011 0.000 0.268 104 V C -1.771 174.248 176.094 -0.126 0.000 1.032 104 V CA -0.947 61.308 62.300 -0.076 0.000 0.810 104 V CB 0.994 32.874 31.823 0.095 0.000 1.060 104 V HN 0.811 nan 8.190 nan 0.000 0.446 105 P HA -0.123 nan 4.420 nan 0.000 0.218 105 P C 1.534 178.602 177.300 -0.386 0.000 1.148 105 P CA 1.370 64.187 63.100 -0.472 0.000 0.822 105 P CB 0.197 31.468 31.700 -0.715 0.000 0.784 106 W N 0.381 121.663 121.300 -0.030 0.000 2.392 106 W HA -0.055 4.612 4.660 0.010 0.000 0.279 106 W C 1.775 178.286 176.519 -0.014 0.000 1.225 106 W CA 0.907 58.241 57.345 -0.018 0.000 1.233 106 W CB -1.188 28.263 29.460 -0.014 0.000 1.122 106 W HN 0.235 nan 8.180 nan 0.000 0.561 107 Q N -0.919 118.995 119.800 0.190 0.000 2.319 107 Q HA 0.204 4.550 4.340 0.011 0.000 0.209 107 Q C 1.504 177.528 176.000 0.040 0.000 0.884 107 Q CA 0.546 56.415 55.803 0.110 0.000 0.938 107 Q CB 0.416 29.223 28.738 0.115 0.000 1.098 107 Q HN 0.251 nan 8.270 nan 0.000 0.517 108 G N 2.294 111.090 108.800 -0.007 0.000 2.176 108 G HA2 -0.283 3.683 3.960 0.011 0.000 0.252 108 G HA3 -0.283 3.683 3.960 0.011 0.000 0.252 108 G C 0.233 175.113 174.900 -0.033 0.000 1.024 108 G CA 0.614 45.691 45.100 -0.038 0.000 0.755 108 G HN 0.400 nan 8.290 nan 0.000 0.507 109 T N -2.434 112.106 114.554 -0.023 0.000 2.940 109 T HA 0.841 5.198 4.350 0.011 0.000 0.288 109 T C -0.102 174.577 174.700 -0.034 0.000 1.033 109 T CA -0.830 61.264 62.100 -0.011 0.000 1.033 109 T CB 2.468 71.354 68.868 0.030 0.000 1.079 109 T HN 0.404 nan 8.240 nan 0.000 0.496 110 M N 1.285 120.875 119.600 -0.017 0.000 2.433 110 M HA 0.478 4.964 4.480 0.011 0.000 0.290 110 M C -1.281 175.035 176.300 0.027 0.000 1.173 110 M CA -0.593 54.698 55.300 -0.015 0.000 0.905 110 M CB 3.106 35.673 32.600 -0.056 0.000 1.692 110 M HN 0.764 nan 8.290 nan 0.000 0.462 111 T N 2.399 116.998 114.554 0.076 0.000 2.921 111 T HA 0.480 4.836 4.350 0.011 0.000 0.297 111 T C -1.250 173.500 174.700 0.083 0.000 1.013 111 T CA -0.587 61.567 62.100 0.090 0.000 0.990 111 T CB 1.925 70.886 68.868 0.154 0.000 1.023 111 T HN 0.518 nan 8.240 nan 0.000 0.447 112 L N 3.373 124.622 121.223 0.045 0.000 2.334 112 L HA 0.365 4.712 4.340 0.011 0.000 0.286 112 L C 1.230 178.143 176.870 0.073 0.000 1.108 112 L CA 0.508 55.375 54.840 0.045 0.000 0.875 112 L CB 0.070 42.130 42.059 0.001 0.000 1.246 112 L HN 0.726 nan 8.230 nan 0.000 0.439 113 S N 3.012 118.766 115.700 0.089 0.000 2.414 113 S HA 0.166 4.643 4.470 0.011 0.000 0.227 113 S C 0.449 175.104 174.600 0.093 0.000 1.022 113 S CA 0.722 58.967 58.200 0.076 0.000 0.958 113 S CB 0.039 63.277 63.200 0.063 0.000 0.797 113 S HN 0.459 nan 8.310 nan 0.000 0.493 114 K N 0.712 121.190 120.400 0.129 0.000 2.523 114 K HA 0.584 4.911 4.320 0.011 0.000 0.257 114 K C -1.338 175.384 176.600 0.204 0.000 0.932 114 K CA -0.195 56.179 56.287 0.146 0.000 0.812 114 K CB 2.128 34.720 32.500 0.152 0.000 1.326 114 K HN 0.003 nan 8.250 nan 0.000 0.433 115 S N 0.824 116.633 115.700 0.182 0.000 2.616 115 S HA 0.512 4.989 4.470 0.011 0.000 0.276 115 S C -1.564 173.106 174.600 0.116 0.000 1.159 115 S CA -0.448 57.891 58.200 0.232 0.000 1.000 115 S CB 0.731 64.130 63.200 0.331 0.000 1.117 115 S HN 0.633 nan 8.310 nan 0.000 0.464 116 T N 1.191 115.761 114.554 0.028 0.000 2.952 116 T HA 0.737 5.094 4.350 0.011 0.000 0.305 116 T C -0.593 174.071 174.700 -0.061 0.000 1.064 116 T CA -0.625 61.478 62.100 0.004 0.000 1.008 116 T CB 0.803 69.676 68.868 0.009 0.000 1.078 116 T HN 0.580 nan 8.240 nan 0.000 0.459 117 c N 2.032 120.618 118.600 -0.023 0.000 2.561 117 c HA 0.780 5.357 4.570 0.011 0.000 0.319 117 c C -0.351 173.745 174.090 0.010 0.000 1.198 117 c CA -0.671 55.641 56.329 -0.029 0.000 1.665 117 c CB 1.663 44.170 42.510 -0.005 0.000 2.258 117 c HN 1.038 nan 8.230 nan 0.000 0.493 118 Q N 1.640 121.460 119.800 0.032 0.000 2.325 118 Q HA 0.265 4.612 4.340 0.011 0.000 0.270 118 Q C -1.131 174.914 176.000 0.075 0.000 1.020 118 Q CA -0.418 55.411 55.803 0.043 0.000 0.785 118 Q CB 1.067 29.824 28.738 0.031 0.000 1.259 118 Q HN 0.693 nan 8.270 nan 0.000 0.452 119 D N 2.083 122.516 120.400 0.054 0.000 2.548 119 D HA 0.161 4.808 4.640 0.011 0.000 0.231 119 D C -0.504 175.849 176.300 0.088 0.000 1.142 119 D CA 0.747 54.785 54.000 0.062 0.000 0.866 119 D CB 0.933 41.756 40.800 0.039 0.000 1.190 119 D HN 0.627 nan 8.370 nan 0.000 0.469 120 A N 0.000 122.893 122.820 0.121 0.000 2.254 120 A HA 0.000 4.327 4.320 0.011 0.000 0.244 120 A CA 0.000 52.132 52.037 0.158 0.000 0.836 120 A CB 0.000 19.258 19.000 0.430 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486