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 3hux_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFAIVKTGGK QYRVEPGLKL RVEKLDAEPG ATVELPVLLL GGEKTVVGTP DATA SEQUENCE VVEGASVVAE VLGHGRGKKI LVSKFKAKVQ YRRKKGHRQP YTELLIKEIR DATA SEQUENCE G 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.403 176.300 0.172 0.000 1.140 1 M CA 0.000 55.362 55.300 0.103 0.000 0.988 1 M CB 0.000 32.657 32.600 0.094 0.000 1.302 2 F N 1.209 121.164 119.950 0.008 0.000 2.515 2 F HA 0.722 5.249 4.527 0.000 0.000 0.267 2 F C 0.845 176.653 175.800 0.014 0.000 0.923 2 F CA 1.672 59.678 58.000 0.010 0.000 1.107 2 F CB -0.242 38.763 39.000 0.008 0.000 1.175 2 F HN 0.821 nan 8.300 nan 0.000 0.742 3 A N 0.903 123.756 122.820 0.055 0.000 3.277 3 A HA -0.066 4.254 4.320 0.000 0.000 0.654 3 A C -0.543 176.901 177.584 -0.234 0.000 0.495 3 A CA 0.617 52.619 52.037 -0.059 0.000 0.233 3 A CB -1.635 17.334 19.000 -0.051 0.000 3.774 3 A HN 0.656 nan 8.150 nan 0.000 0.535 4 I N 0.584 121.100 120.570 -0.090 0.000 2.594 4 I HA 0.282 4.452 4.170 0.000 0.000 0.272 4 I C 0.062 176.168 176.117 -0.019 0.000 1.225 4 I CA -0.367 60.883 61.300 -0.083 0.000 1.084 4 I CB 1.322 39.298 38.000 -0.040 0.000 1.324 4 I HN 0.983 nan 8.210 nan 0.000 0.481 5 V N 6.257 126.172 119.914 0.001 0.000 3.264 5 V HA 0.413 4.533 4.120 0.000 0.000 0.304 5 V C -0.090 176.038 176.094 0.057 0.000 1.086 5 V CA 0.155 62.477 62.300 0.038 0.000 1.090 5 V CB 1.722 33.580 31.823 0.057 0.000 1.112 5 V HN 0.719 nan 8.190 nan 0.000 0.472 6 K N 2.977 123.414 120.400 0.063 0.000 2.621 6 K HA 0.413 4.733 4.320 0.000 0.000 0.233 6 K C -1.027 175.626 176.600 0.089 0.000 0.972 6 K CA -0.270 56.056 56.287 0.065 0.000 0.988 6 K CB 1.216 33.734 32.500 0.031 0.000 1.187 6 K HN 0.891 nan 8.250 nan 0.000 0.471 7 T N 0.926 115.571 114.554 0.152 0.000 2.893 7 T HA 0.483 4.833 4.350 0.000 0.000 0.291 7 T C 0.796 175.589 174.700 0.155 0.000 1.028 7 T CA 0.758 62.936 62.100 0.131 0.000 0.995 7 T CB 1.274 70.204 68.868 0.104 0.000 1.051 7 T HN 0.762 nan 8.240 nan 0.000 0.470 8 G N 1.831 110.692 108.800 0.102 0.000 2.216 8 G HA2 -0.053 3.907 3.960 0.000 0.000 0.269 8 G HA3 -0.053 3.907 3.960 0.000 0.000 0.269 8 G C 1.090 176.043 174.900 0.088 0.000 0.981 8 G CA 0.928 46.086 45.100 0.096 0.000 0.658 8 G HN 2.227 nan 8.290 nan 0.000 0.539 9 G N -1.752 107.093 108.800 0.076 0.000 2.270 9 G HA2 0.041 4.001 3.960 0.000 0.000 0.224 9 G HA3 0.041 4.001 3.960 0.000 0.000 0.224 9 G C -0.142 174.773 174.900 0.025 0.000 1.079 9 G CA 0.972 46.098 45.100 0.043 0.000 0.807 9 G HN 1.168 nan 8.290 nan 0.000 0.492 10 K N -1.184 119.224 120.400 0.013 0.000 2.615 10 K HA 0.505 4.825 4.320 0.000 0.000 0.291 10 K C -0.901 175.564 176.600 -0.225 0.000 1.017 10 K CA -0.882 55.330 56.287 -0.125 0.000 0.882 10 K CB 1.422 33.839 32.500 -0.140 0.000 1.522 10 K HN 0.201 nan 8.250 nan 0.000 0.412 11 Q N 1.634 121.171 119.800 -0.438 0.000 2.320 11 Q HA 0.345 4.686 4.340 0.000 0.000 0.268 11 Q C -1.453 174.242 176.000 -0.508 0.000 1.023 11 Q CA -0.647 54.958 55.803 -0.331 0.000 0.744 11 Q CB 1.294 29.933 28.738 -0.164 0.000 1.246 11 Q HN 0.386 nan 8.270 nan 0.000 0.462 12 Y N 0.741 121.016 120.300 -0.042 0.000 2.376 12 Y HA 0.378 4.928 4.550 0.000 0.000 0.325 12 Y C 0.459 176.298 175.900 -0.101 0.000 1.199 12 Y CA -0.944 57.120 58.100 -0.061 0.000 1.206 12 Y CB 1.058 39.485 38.460 -0.054 0.000 1.229 12 Y HN 0.371 nan 8.280 nan 0.000 0.480 13 R N 3.050 123.540 120.500 -0.017 0.000 2.229 13 R HA 0.553 4.893 4.340 0.000 0.000 0.332 13 R C -1.525 174.688 176.300 -0.145 0.000 0.989 13 R CA -0.425 55.565 56.100 -0.184 0.000 0.842 13 R CB 0.392 30.527 30.300 -0.274 0.000 1.119 13 R HN 0.695 nan 8.270 nan 0.000 0.456 14 V N 0.501 120.317 119.914 -0.162 0.000 2.994 14 V HA 0.736 4.856 4.120 0.000 0.000 0.318 14 V C -0.514 175.508 176.094 -0.120 0.000 1.085 14 V CA -0.772 61.465 62.300 -0.105 0.000 0.998 14 V CB 2.046 33.835 31.823 -0.056 0.000 1.063 14 V HN 0.828 nan 8.190 nan 0.000 0.447 15 E N 1.455 121.615 120.200 -0.066 0.000 2.433 15 E HA 0.448 4.798 4.350 0.000 0.000 0.278 15 E C -2.417 174.172 176.600 -0.019 0.000 0.976 15 E CA -1.801 54.578 56.400 -0.035 0.000 0.793 15 E CB 2.357 32.045 29.700 -0.020 0.000 1.311 15 E HN 0.469 nan 8.360 nan 0.000 0.460 16 P HA -0.311 nan 4.420 nan 0.000 0.228 16 P C 0.030 177.323 177.300 -0.012 0.000 0.798 16 P CA 2.113 65.211 63.100 -0.003 0.000 1.070 16 P CB -0.014 31.688 31.700 0.003 0.000 0.714 17 G N -3.110 105.681 108.800 -0.014 0.000 2.620 17 G HA2 0.580 4.540 3.960 0.000 0.000 0.301 17 G HA3 0.580 4.540 3.960 0.000 0.000 0.301 17 G C -0.653 174.232 174.900 -0.025 0.000 1.347 17 G CA -0.188 44.900 45.100 -0.020 0.000 0.971 17 G HN 0.344 nan 8.290 nan 0.000 0.488 18 L N -0.452 120.750 121.223 -0.035 0.000 1.332 18 L HA 0.412 4.752 4.340 0.000 0.000 0.034 18 L C -0.231 176.604 176.870 -0.058 0.000 1.668 18 L CA 0.565 55.380 54.840 -0.041 0.000 1.026 18 L CB -1.589 40.448 42.059 -0.036 0.000 1.935 18 L HN 1.193 nan 8.230 nan 0.000 0.405 19 K N 0.699 121.059 120.400 -0.068 0.000 5.469 19 K HA -0.064 4.256 4.320 0.000 0.000 0.570 19 K C -0.823 175.702 176.600 -0.125 0.000 2.578 19 K CA 1.439 57.667 56.287 -0.099 0.000 2.028 19 K CB -0.278 32.159 32.500 -0.105 0.000 2.378 19 K HN 0.533 nan 8.250 nan 0.000 0.291 20 L N 2.182 123.298 121.223 -0.179 0.000 2.299 20 L HA 0.635 4.975 4.340 0.000 0.000 0.268 20 L C 0.442 177.146 176.870 -0.276 0.000 1.012 20 L CA -0.466 54.246 54.840 -0.214 0.000 0.816 20 L CB 0.914 42.852 42.059 -0.202 0.000 1.355 20 L HN 0.721 nan 8.230 nan 0.000 0.457 21 R N -0.461 119.841 120.500 -0.331 0.000 2.738 21 R HA 0.643 4.983 4.340 0.000 0.000 0.275 21 R C -0.661 175.461 176.300 -0.297 0.000 1.121 21 R CA -0.187 55.712 56.100 -0.334 0.000 1.207 21 R CB 0.390 30.323 30.300 -0.612 0.000 1.141 21 R HN 0.506 nan 8.270 nan 0.000 0.571 22 V N -3.681 116.130 119.914 -0.172 0.000 3.203 22 V HA 0.455 4.575 4.120 0.000 0.000 0.305 22 V C -0.715 175.377 176.094 -0.002 0.000 1.361 22 V CA -1.303 60.885 62.300 -0.187 0.000 1.066 22 V CB 1.788 33.462 31.823 -0.248 0.000 1.085 22 V HN 0.510 nan 8.190 nan 0.000 0.456 23 E N 1.305 121.527 120.200 0.037 0.000 2.459 23 E HA 0.094 4.444 4.350 0.000 0.000 0.264 23 E C -0.053 176.587 176.600 0.067 0.000 1.055 23 E CA 0.021 56.463 56.400 0.071 0.000 0.957 23 E CB 0.218 29.963 29.700 0.075 0.000 0.952 23 E HN 0.584 nan 8.360 nan 0.000 0.448 24 K N 2.316 122.748 120.400 0.053 0.000 2.440 24 K HA -0.023 4.297 4.320 0.000 0.000 0.275 24 K C -0.306 176.289 176.600 -0.008 0.000 1.082 24 K CA 0.429 56.721 56.287 0.008 0.000 1.135 24 K CB -0.362 32.113 32.500 -0.041 0.000 0.864 24 K HN 0.368 nan 8.250 nan 0.000 0.479 25 L N 3.105 124.334 121.223 0.011 0.000 2.317 25 L HA 0.164 4.504 4.340 0.000 0.000 0.281 25 L C 0.522 177.361 176.870 -0.052 0.000 1.024 25 L CA -0.609 54.255 54.840 0.041 0.000 0.810 25 L CB 1.421 43.566 42.059 0.144 0.000 1.240 25 L HN 0.486 nan 8.230 nan 0.000 0.427 26 D N 2.955 123.336 120.400 -0.032 0.000 3.057 26 D HA 0.330 4.970 4.640 0.000 0.000 0.246 26 D C -0.361 175.963 176.300 0.040 0.000 1.238 26 D CA -0.007 53.964 54.000 -0.049 0.000 0.949 26 D CB 0.328 41.104 40.800 -0.040 0.000 1.086 26 D HN 0.472 nan 8.370 nan 0.000 0.487 27 A N 1.867 124.772 122.820 0.141 0.000 2.363 27 A HA 0.334 4.654 4.320 0.000 0.000 0.296 27 A C 0.020 177.731 177.584 0.211 0.000 1.237 27 A CA -0.772 51.349 52.037 0.140 0.000 0.773 27 A CB 0.481 19.542 19.000 0.102 0.000 1.153 27 A HN 0.298 nan 8.150 nan 0.000 0.473 28 E N 3.890 124.175 120.200 0.142 0.000 2.765 28 E HA -0.045 4.305 4.350 0.000 0.000 0.256 28 E C -1.565 175.055 176.600 0.032 0.000 0.935 28 E CA -0.760 55.707 56.400 0.111 0.000 0.954 28 E CB 0.155 29.890 29.700 0.059 0.000 0.908 28 E HN 0.447 nan 8.360 nan 0.000 0.500 29 P HA -0.359 nan 4.420 nan 0.000 0.239 29 P C 1.383 178.643 177.300 -0.067 0.000 0.760 29 P CA 2.121 65.153 63.100 -0.112 0.000 1.081 29 P CB -0.209 31.445 31.700 -0.077 0.000 0.756 30 G N -0.542 108.236 108.800 -0.037 0.000 2.562 30 G HA2 -0.196 3.764 3.960 0.000 0.000 0.223 30 G HA3 -0.196 3.764 3.960 0.000 0.000 0.223 30 G C 0.759 175.646 174.900 -0.020 0.000 1.102 30 G CA 1.028 46.112 45.100 -0.027 0.000 0.742 30 G HN 0.743 nan 8.290 nan 0.000 0.587 31 A N -0.750 122.062 122.820 -0.013 0.000 2.611 31 A HA 0.355 4.675 4.320 0.000 0.000 0.374 31 A C 0.602 178.182 177.584 -0.007 0.000 1.346 31 A CA 1.365 53.400 52.037 -0.002 0.000 1.309 31 A CB -0.148 18.860 19.000 0.013 0.000 1.177 31 A HN 0.601 nan 8.150 nan 0.000 0.573 32 T N 0.095 114.649 114.554 0.000 0.000 3.262 32 T HA 0.465 4.815 4.350 0.000 0.000 0.336 32 T C -0.318 174.385 174.700 0.004 0.000 0.911 32 T CA 0.061 62.160 62.100 -0.001 0.000 1.154 32 T CB 0.083 68.950 68.868 -0.002 0.000 1.007 32 T HN 1.379 nan 8.240 nan 0.000 0.488 33 V N 0.040 119.957 119.914 0.006 0.000 3.036 33 V HA 0.789 4.909 4.120 0.000 0.000 0.308 33 V C 0.037 176.136 176.094 0.008 0.000 1.070 33 V CA -0.751 61.556 62.300 0.011 0.000 1.056 33 V CB 1.759 33.593 31.823 0.018 0.000 1.084 33 V HN 0.898 nan 8.190 nan 0.000 0.471 34 E N 2.949 123.155 120.200 0.010 0.000 2.283 34 E HA 0.320 4.670 4.350 0.000 0.000 0.258 34 E C -1.321 175.287 176.600 0.013 0.000 0.893 34 E CA -0.856 55.549 56.400 0.010 0.000 0.798 34 E CB 1.693 31.398 29.700 0.009 0.000 1.242 34 E HN 0.716 nan 8.360 nan 0.000 0.414 35 L N 6.961 128.193 121.223 0.014 0.000 2.505 35 L HA 0.149 4.489 4.340 0.000 0.000 0.279 35 L C -1.504 175.377 176.870 0.019 0.000 1.211 35 L CA -1.105 53.747 54.840 0.020 0.000 1.059 35 L CB -0.245 41.828 42.059 0.024 0.000 1.340 35 L HN 0.551 nan 8.230 nan 0.000 0.447 36 P HA -0.044 nan 4.420 nan 0.000 0.274 36 P C 0.042 177.353 177.300 0.018 0.000 1.370 36 P CA 0.429 63.538 63.100 0.016 0.000 0.760 36 P CB -0.101 31.608 31.700 0.015 0.000 1.308 37 V N -1.684 118.242 119.914 0.021 0.000 2.487 37 V HA 0.796 4.916 4.120 0.000 0.000 0.298 37 V C -0.563 175.545 176.094 0.024 0.000 1.028 37 V CA -1.252 61.061 62.300 0.023 0.000 0.860 37 V CB 1.933 33.772 31.823 0.027 0.000 0.991 37 V HN 0.058 nan 8.190 nan 0.000 0.427 38 L N 4.876 126.112 121.223 0.022 0.000 2.845 38 L HA 0.676 5.016 4.340 0.000 0.000 0.256 38 L C -2.435 174.451 176.870 0.027 0.000 0.968 38 L CA -0.519 54.335 54.840 0.023 0.000 0.944 38 L CB 2.010 44.082 42.059 0.022 0.000 1.494 38 L HN 0.639 nan 8.230 nan 0.000 0.419 39 L N 4.830 126.073 121.223 0.032 0.000 2.464 39 L HA 0.765 5.105 4.340 0.000 0.000 0.266 39 L C -0.010 176.910 176.870 0.084 0.000 0.965 39 L CA -0.604 54.264 54.840 0.047 0.000 0.833 39 L CB 0.998 43.079 42.059 0.038 0.000 1.296 39 L HN 0.964 nan 8.230 nan 0.000 0.405 40 L N 1.162 122.443 121.223 0.097 0.000 5.330 40 L HA 0.118 4.459 4.340 0.000 0.000 0.293 40 L C 0.201 177.183 176.870 0.185 0.000 1.050 40 L CA 0.546 55.477 54.840 0.151 0.000 1.195 40 L CB -0.932 41.283 42.059 0.259 0.000 1.928 40 L HN 1.031 nan 8.230 nan 0.000 0.808 41 G N -1.837 107.116 108.800 0.255 0.000 2.387 41 G HA2 0.498 4.458 3.960 0.000 0.000 0.294 41 G HA3 0.498 4.458 3.960 0.000 0.000 0.294 41 G C 0.244 175.210 174.900 0.110 0.000 1.509 41 G CA -0.056 45.189 45.100 0.241 0.000 0.806 41 G HN 1.236 nan 8.290 nan 0.000 0.546 42 G N -0.882 107.997 108.800 0.131 0.000 2.776 42 G HA2 0.222 4.182 3.960 0.000 0.000 0.209 42 G HA3 0.222 4.182 3.960 0.000 0.000 0.209 42 G C 0.639 175.481 174.900 -0.098 0.000 1.145 42 G CA 0.923 45.985 45.100 -0.064 0.000 0.791 42 G HN 0.415 nan 8.290 nan 0.000 0.530 43 E N 0.349 120.522 120.200 -0.045 0.000 2.548 43 E HA 0.165 4.515 4.350 0.000 0.000 0.206 43 E C 0.013 176.587 176.600 -0.043 0.000 1.005 43 E CA -0.284 56.093 56.400 -0.039 0.000 0.951 43 E CB 0.078 29.773 29.700 -0.008 0.000 1.035 43 E HN 0.511 nan 8.360 nan 0.000 0.470 44 K N -0.624 119.737 120.400 -0.066 0.000 6.865 44 K HA -0.138 4.182 4.320 0.000 0.000 0.761 44 K C 0.039 176.632 176.600 -0.011 0.000 2.274 44 K CA 0.831 57.087 56.287 -0.051 0.000 1.700 44 K CB -1.605 30.859 32.500 -0.060 0.000 1.937 44 K HN -0.002 nan 8.250 nan 0.000 0.307 45 T N 0.999 115.560 114.554 0.011 0.000 3.186 45 T HA 0.159 4.509 4.350 0.000 0.000 0.292 45 T C 0.685 175.399 174.700 0.024 0.000 0.915 45 T CA 0.195 62.307 62.100 0.019 0.000 0.902 45 T CB 0.634 69.520 68.868 0.031 0.000 1.192 45 T HN 0.599 nan 8.240 nan 0.000 0.563 46 V N 2.202 122.131 119.914 0.026 0.000 1.417 46 V HA -0.284 3.836 4.120 0.000 0.000 0.104 46 V C 0.447 176.558 176.094 0.029 0.000 1.796 46 V CA 2.181 64.497 62.300 0.027 0.000 2.527 46 V CB -0.118 31.714 31.823 0.015 0.000 0.909 46 V HN 0.693 nan 8.190 nan 0.000 0.284 47 V N -1.720 118.208 119.914 0.023 0.000 3.098 47 V HA 0.723 4.843 4.120 0.000 0.000 0.416 47 V C 1.131 177.234 176.094 0.015 0.000 1.449 47 V CA 0.865 63.178 62.300 0.021 0.000 1.486 47 V CB -0.498 31.339 31.823 0.024 0.000 1.277 47 V HN 2.578 nan 8.190 nan 0.000 0.623 48 G N 2.756 111.563 108.800 0.013 0.000 2.678 48 G HA2 -0.406 3.554 3.960 0.000 0.000 0.362 48 G HA3 -0.406 3.554 3.960 0.000 0.000 0.362 48 G C 0.705 175.610 174.900 0.009 0.000 1.169 48 G CA 2.197 47.303 45.100 0.010 0.000 0.933 48 G HN 0.733 nan 8.290 nan 0.000 0.587 49 T N 2.580 117.139 114.554 0.009 0.000 5.471 49 T HA 0.302 4.652 4.350 0.000 0.000 0.311 49 T C -0.531 174.175 174.700 0.009 0.000 0.900 49 T CA 1.183 63.288 62.100 0.008 0.000 1.367 49 T CB -0.722 68.150 68.868 0.007 0.000 1.584 49 T HN 0.423 nan 8.240 nan 0.000 0.338 50 P HA 0.148 nan 4.420 nan 0.000 0.204 50 P C 0.196 177.503 177.300 0.013 0.000 1.215 50 P CA 0.137 63.243 63.100 0.010 0.000 0.908 50 P CB -0.277 31.429 31.700 0.009 0.000 0.738 51 V N 0.261 120.183 119.914 0.014 0.000 3.185 51 V HA 0.099 4.219 4.120 0.000 0.000 0.305 51 V C 0.551 176.655 176.094 0.017 0.000 1.090 51 V CA -0.387 61.923 62.300 0.017 0.000 1.107 51 V CB 1.173 33.005 31.823 0.016 0.000 1.061 51 V HN -0.088 nan 8.190 nan 0.000 0.480 52 V N 2.907 122.834 119.914 0.021 0.000 2.364 52 V HA 0.291 4.411 4.120 0.000 0.000 0.272 52 V C 0.797 176.902 176.094 0.018 0.000 1.036 52 V CA -0.059 62.253 62.300 0.020 0.000 0.880 52 V CB 0.579 32.417 31.823 0.025 0.000 0.991 52 V HN 1.023 nan 8.190 nan 0.000 0.460 53 E N 4.139 124.348 120.200 0.015 0.000 4.472 53 E HA -0.181 4.169 4.350 0.000 0.000 0.579 53 E C 1.466 178.074 176.600 0.014 0.000 0.870 53 E CA 1.058 57.466 56.400 0.014 0.000 3.956 53 E CB -0.149 29.558 29.700 0.012 0.000 0.999 53 E HN 0.987 nan 8.360 nan 0.000 0.295 54 G N -0.063 108.744 108.800 0.013 0.000 3.326 54 G HA2 0.045 4.005 3.960 0.000 0.000 0.198 54 G HA3 0.045 4.005 3.960 0.000 0.000 0.198 54 G C -0.468 174.440 174.900 0.014 0.000 1.135 54 G CA 0.835 45.942 45.100 0.013 0.000 1.356 54 G HN 0.457 nan 8.290 nan 0.000 0.534 55 A N -0.458 122.372 122.820 0.016 0.000 2.449 55 A HA 0.908 5.229 4.320 0.000 0.000 0.302 55 A C -0.140 177.455 177.584 0.018 0.000 1.048 55 A CA 0.128 52.176 52.037 0.018 0.000 0.708 55 A CB 1.778 20.791 19.000 0.023 0.000 1.274 55 A HN 1.321 nan 8.150 nan 0.000 0.410 56 S N -0.446 115.264 115.700 0.017 0.000 2.587 56 S HA 0.651 5.121 4.470 0.000 0.000 0.269 56 S C -1.366 173.242 174.600 0.013 0.000 1.154 56 S CA -0.322 57.887 58.200 0.016 0.000 0.824 56 S CB 1.003 64.212 63.200 0.014 0.000 1.118 56 S HN 2.095 nan 8.310 nan 0.000 0.462 57 V N 1.599 121.520 119.914 0.011 0.000 2.384 57 V HA 0.664 4.784 4.120 0.000 0.000 0.287 57 V C -0.771 175.325 176.094 0.003 0.000 1.020 57 V CA -0.584 61.720 62.300 0.006 0.000 0.850 57 V CB 1.131 32.954 31.823 0.001 0.000 0.987 57 V HN 0.887 nan 8.190 nan 0.000 0.436 58 V N 7.643 127.558 119.914 0.002 0.000 2.415 58 V HA 0.593 4.713 4.120 0.000 0.000 0.267 58 V C 0.787 176.878 176.094 -0.006 0.000 1.042 58 V CA 0.473 62.773 62.300 -0.000 0.000 1.000 58 V CB 0.571 32.394 31.823 0.000 0.000 1.015 58 V HN 1.100 nan 8.190 nan 0.000 0.478 59 A N 4.587 127.402 122.820 -0.008 0.000 2.318 59 A HA 0.648 4.969 4.320 0.000 0.000 0.324 59 A C -0.132 177.442 177.584 -0.016 0.000 1.170 59 A CA -0.644 51.383 52.037 -0.016 0.000 0.810 59 A CB 0.925 19.913 19.000 -0.022 0.000 1.198 59 A HN 0.808 nan 8.150 nan 0.000 0.484 60 E N 1.387 121.574 120.200 -0.022 0.000 2.319 60 E HA 0.461 4.811 4.350 0.000 0.000 0.268 60 E C -0.842 175.736 176.600 -0.036 0.000 1.050 60 E CA -0.501 55.885 56.400 -0.025 0.000 0.878 60 E CB 1.483 31.168 29.700 -0.025 0.000 1.066 60 E HN 0.687 nan 8.360 nan 0.000 0.406 61 V N 5.622 125.509 119.914 -0.045 0.000 2.398 61 V HA 0.148 4.268 4.120 0.000 0.000 0.286 61 V C 0.548 176.584 176.094 -0.097 0.000 1.026 61 V CA -0.678 61.576 62.300 -0.075 0.000 0.868 61 V CB 1.212 32.982 31.823 -0.088 0.000 0.982 61 V HN 0.763 nan 8.190 nan 0.000 0.443 62 L N 5.715 126.881 121.223 -0.096 0.000 2.095 62 L HA 0.480 4.820 4.340 0.000 0.000 0.204 62 L C 1.304 178.103 176.870 -0.118 0.000 1.080 62 L CA 1.882 56.673 54.840 -0.083 0.000 0.759 62 L CB -1.653 40.372 42.059 -0.057 0.000 0.914 62 L HN 1.016 nan 8.230 nan 0.000 0.439 63 G N -2.607 106.078 108.800 -0.191 0.000 2.364 63 G HA2 0.299 4.259 3.960 0.000 0.000 0.286 63 G HA3 0.299 4.259 3.960 0.000 0.000 0.286 63 G C -1.436 173.202 174.900 -0.437 0.000 1.241 63 G CA -0.617 44.312 45.100 -0.286 0.000 0.887 63 G HN 0.092 nan 8.290 nan 0.000 0.484 64 H N -1.001 118.087 119.070 0.030 0.000 2.797 64 H HA 0.801 5.357 4.556 0.000 0.000 0.372 64 H C 0.339 175.605 175.328 -0.103 0.000 1.168 64 H CA 0.214 56.265 56.048 0.005 0.000 1.163 64 H CB 1.659 31.402 29.762 -0.031 0.000 1.778 64 H HN 1.079 nan 8.280 nan 0.000 0.551 65 G N 0.036 108.686 108.800 -0.250 0.000 2.976 65 G HA2 0.620 4.580 3.960 0.000 0.000 0.276 65 G HA3 0.620 4.580 3.960 0.000 0.000 0.276 65 G C -1.321 173.025 174.900 -0.922 0.000 1.207 65 G CA -0.846 43.766 45.100 -0.815 0.000 0.803 65 G HN 0.397 nan 8.290 nan 0.000 0.572 66 R N -0.730 119.141 120.500 -1.047 0.000 2.658 66 R HA 0.457 4.797 4.340 0.000 0.000 0.287 66 R C 0.065 176.229 176.300 -0.228 0.000 1.209 66 R CA -0.367 55.433 56.100 -0.501 0.000 1.046 66 R CB 1.629 31.767 30.300 -0.270 0.000 1.247 66 R HN 0.917 nan 8.270 nan 0.000 0.405 67 G N 2.149 110.957 108.800 0.014 0.000 2.484 67 G HA2 0.025 3.985 3.960 0.000 0.000 0.235 67 G HA3 0.025 3.985 3.960 0.000 0.000 0.235 67 G C -0.186 174.757 174.900 0.073 0.000 1.282 67 G CA -0.211 44.999 45.100 0.183 0.000 0.857 67 G HN 0.504 nan 8.290 nan 0.000 0.571 68 K N 0.777 121.230 120.400 0.087 0.000 2.569 68 K HA -0.059 4.261 4.320 0.000 0.000 0.280 68 K C 0.943 177.566 176.600 0.039 0.000 0.984 68 K CA 0.259 56.576 56.287 0.050 0.000 1.064 68 K CB 0.343 32.874 32.500 0.051 0.000 0.866 68 K HN 0.518 nan 8.250 nan 0.000 0.492 69 K N 3.316 123.729 120.400 0.022 0.000 2.494 69 K HA 0.039 4.359 4.320 0.000 0.000 0.273 69 K C -0.543 176.088 176.600 0.051 0.000 0.970 69 K CA 0.423 56.724 56.287 0.024 0.000 0.963 69 K CB 0.304 32.813 32.500 0.015 0.000 0.913 69 K HN 0.540 nan 8.250 nan 0.000 0.502 70 I N 4.619 125.238 120.570 0.081 0.000 2.509 70 I HA 0.205 4.375 4.170 0.000 0.000 0.293 70 I C -0.781 175.387 176.117 0.086 0.000 1.020 70 I CA -0.879 60.477 61.300 0.094 0.000 1.088 70 I CB 1.626 39.712 38.000 0.144 0.000 1.267 70 I HN 0.480 nan 8.210 nan 0.000 0.430 71 L N 7.111 128.368 121.223 0.057 0.000 2.272 71 L HA 0.372 4.712 4.340 0.000 0.000 0.284 71 L C -0.655 176.238 176.870 0.039 0.000 1.045 71 L CA -0.682 54.185 54.840 0.045 0.000 0.842 71 L CB 1.150 43.228 42.059 0.031 0.000 1.224 71 L HN 0.288 nan 8.230 nan 0.000 0.430 72 V N 2.439 122.378 119.914 0.041 0.000 2.320 72 V HA 0.266 4.386 4.120 0.000 0.000 0.265 72 V C 0.335 176.446 176.094 0.028 0.000 1.048 72 V CA -0.355 61.961 62.300 0.025 0.000 0.865 72 V CB 0.791 32.618 31.823 0.006 0.000 1.043 72 V HN 0.803 nan 8.190 nan 0.000 0.474 73 S N 4.322 120.042 115.700 0.034 0.000 2.552 73 S HA 0.681 5.151 4.470 0.000 0.000 0.314 73 S C -0.776 173.869 174.600 0.074 0.000 1.099 73 S CA -1.025 57.199 58.200 0.040 0.000 1.070 73 S CB 1.460 64.683 63.200 0.037 0.000 0.998 73 S HN 0.606 nan 8.310 nan 0.000 0.474 74 K N 2.117 122.565 120.400 0.081 0.000 2.130 74 K HA 0.627 4.947 4.320 0.000 0.000 0.268 74 K C -1.291 175.435 176.600 0.210 0.000 0.983 74 K CA -0.564 55.821 56.287 0.163 0.000 0.893 74 K CB 1.157 33.790 32.500 0.222 0.000 1.066 74 K HN 0.650 nan 8.250 nan 0.000 0.450 75 F N 1.804 121.828 119.950 0.124 0.000 2.573 75 F HA 0.379 4.906 4.527 0.000 0.000 0.316 75 F C -1.416 174.493 175.800 0.180 0.000 1.148 75 F CA -0.698 57.377 58.000 0.124 0.000 0.940 75 F CB 1.489 40.522 39.000 0.054 0.000 1.214 75 F HN 0.262 nan 8.300 nan 0.000 0.448 76 K N 5.175 125.341 120.400 -0.390 0.000 2.450 76 K HA 0.743 5.063 4.320 0.000 0.000 0.257 76 K C -0.527 175.698 176.600 -0.625 0.000 0.953 76 K CA -0.883 55.248 56.287 -0.260 0.000 0.844 76 K CB 1.824 34.256 32.500 -0.114 0.000 1.103 76 K HN 0.753 nan 8.250 nan 0.000 0.429 77 A N 2.709 125.382 122.820 -0.244 0.000 2.425 77 A HA 0.130 4.450 4.320 0.000 0.000 0.242 77 A C -0.158 177.391 177.584 -0.058 0.000 1.077 77 A CA 0.076 52.090 52.037 -0.038 0.000 0.781 77 A CB -0.082 19.103 19.000 0.307 0.000 1.020 77 A HN 0.904 nan 8.150 nan 0.000 0.494 78 K N -0.775 119.618 120.400 -0.013 0.000 3.156 78 K HA -0.153 4.167 4.320 0.000 0.000 0.266 78 K C 0.157 176.733 176.600 -0.040 0.000 0.966 78 K CA 0.816 57.098 56.287 -0.009 0.000 0.719 78 K CB -1.548 30.960 32.500 0.013 0.000 1.333 78 K HN 1.273 nan 8.250 nan 0.000 0.468 79 V N -1.475 118.395 119.914 -0.074 0.000 3.487 79 V HA -0.024 4.096 4.120 0.000 0.000 0.263 79 V C -0.345 175.722 176.094 -0.044 0.000 1.722 79 V CA 0.517 62.782 62.300 -0.058 0.000 1.066 79 V CB 0.389 32.169 31.823 -0.072 0.000 0.905 79 V HN 0.462 nan 8.190 nan 0.000 0.387 80 Q N -0.081 119.668 119.800 -0.085 0.000 2.502 80 Q HA -0.248 4.092 4.340 0.000 0.000 0.273 80 Q C -0.464 175.506 176.000 -0.050 0.000 1.127 80 Q CA 1.435 57.198 55.803 -0.067 0.000 0.952 80 Q CB -2.515 26.209 28.738 -0.024 0.000 1.333 80 Q HN 0.910 nan 8.270 nan 0.000 0.494 81 Y N 0.270 120.426 120.300 -0.241 0.000 2.417 81 Y HA 0.538 5.088 4.550 0.000 0.000 0.336 81 Y C -0.023 175.751 175.900 -0.211 0.000 0.961 81 Y CA -0.592 57.395 58.100 -0.188 0.000 1.215 81 Y CB 0.675 39.037 38.460 -0.164 0.000 1.120 81 Y HN 0.010 nan 8.280 nan 0.000 0.499 82 R N 5.011 125.207 120.500 -0.506 0.000 2.621 82 R HA 0.644 4.984 4.340 0.000 0.000 0.292 82 R C -1.189 174.850 176.300 -0.435 0.000 0.969 82 R CA -0.985 54.912 56.100 -0.339 0.000 0.887 82 R CB 1.585 31.827 30.300 -0.097 0.000 1.180 82 R HN 0.554 nan 8.270 nan 0.000 0.450 83 R N 2.013 122.331 120.500 -0.304 0.000 2.564 83 R HA 0.335 4.675 4.340 0.000 0.000 0.284 83 R C -1.245 175.007 176.300 -0.080 0.000 1.031 83 R CA -0.891 55.075 56.100 -0.223 0.000 0.904 83 R CB 2.395 32.532 30.300 -0.272 0.000 1.199 83 R HN 0.491 nan 8.270 nan 0.000 0.443 84 K N 2.114 122.483 120.400 -0.051 0.000 2.292 84 K HA 0.447 4.767 4.320 0.000 0.000 0.257 84 K C -1.128 175.471 176.600 -0.002 0.000 0.940 84 K CA -0.652 55.626 56.287 -0.014 0.000 0.811 84 K CB 1.379 33.874 32.500 -0.008 0.000 1.120 84 K HN 0.268 nan 8.250 nan 0.000 0.428 85 K N 1.516 121.926 120.400 0.017 0.000 2.482 85 K HA 0.444 4.764 4.320 0.000 0.000 0.251 85 K C -1.177 175.455 176.600 0.055 0.000 0.936 85 K CA -0.511 55.795 56.287 0.033 0.000 0.791 85 K CB 2.026 34.548 32.500 0.037 0.000 1.213 85 K HN 0.670 nan 8.250 nan 0.000 0.428 86 G N 2.376 111.210 108.800 0.056 0.000 2.319 86 G HA2 0.377 4.337 3.960 0.000 0.000 0.308 86 G HA3 0.377 4.337 3.960 0.000 0.000 0.308 86 G C -1.350 173.611 174.900 0.101 0.000 1.117 86 G CA -0.086 45.051 45.100 0.061 0.000 0.903 86 G HN 0.657 nan 8.290 nan 0.000 0.436 87 H N 1.744 120.818 119.070 0.007 0.000 2.658 87 H HA 0.581 5.137 4.556 0.000 0.000 0.337 87 H C -0.276 175.057 175.328 0.009 0.000 1.009 87 H CA -0.818 55.235 56.048 0.008 0.000 1.231 87 H CB 1.056 30.827 29.762 0.014 0.000 1.508 87 H HN 0.416 nan 8.280 nan 0.000 0.517 88 R N 4.313 124.512 120.500 -0.501 0.000 2.407 88 R HA 0.164 4.504 4.340 0.000 0.000 0.298 88 R C -0.703 175.344 176.300 -0.421 0.000 1.166 88 R CA -1.057 54.841 56.100 -0.337 0.000 1.006 88 R CB 1.393 31.589 30.300 -0.173 0.000 1.145 88 R HN 0.545 nan 8.270 nan 0.000 0.538 89 Q N 3.081 122.678 119.800 -0.339 0.000 2.263 89 Q HA 0.068 4.408 4.340 0.000 0.000 0.289 89 Q C -2.249 173.699 176.000 -0.085 0.000 1.061 89 Q CA -1.365 54.357 55.803 -0.135 0.000 0.927 89 Q CB 0.653 29.440 28.738 0.082 0.000 1.154 89 Q HN 0.263 nan 8.270 nan 0.000 0.378 90 P HA 0.110 nan 4.420 nan 0.000 0.282 90 P C -1.208 176.096 177.300 0.007 0.000 1.262 90 P CA -0.061 62.972 63.100 -0.111 0.000 0.773 90 P CB 0.355 31.998 31.700 -0.096 0.000 0.879 91 Y N 0.322 120.624 120.300 0.004 0.000 2.693 91 Y HA 0.904 5.454 4.550 0.000 0.000 0.331 91 Y C -0.640 175.301 175.900 0.068 0.000 1.092 91 Y CA -1.665 56.446 58.100 0.019 0.000 1.131 91 Y CB 0.600 39.061 38.460 0.002 0.000 1.318 91 Y HN 0.372 nan 8.280 nan 0.000 0.510 92 T N -1.335 113.544 114.554 0.543 0.000 3.032 92 T HA 0.438 4.788 4.350 0.000 0.000 0.312 92 T C -1.418 173.370 174.700 0.147 0.000 1.078 92 T CA -0.837 61.511 62.100 0.413 0.000 1.028 92 T CB 1.425 70.547 68.868 0.423 0.000 1.091 92 T HN 0.744 nan 8.240 nan 0.000 0.457 93 E N 2.611 122.856 120.200 0.075 0.000 2.229 93 E HA 0.518 4.868 4.350 0.000 0.000 0.283 93 E C -0.420 176.141 176.600 -0.064 0.000 1.030 93 E CA -0.565 55.800 56.400 -0.060 0.000 0.836 93 E CB 1.213 30.877 29.700 -0.060 0.000 1.068 93 E HN 0.518 nan 8.360 nan 0.000 0.401 94 L N 3.173 124.346 121.223 -0.084 0.000 2.313 94 L HA 0.574 4.914 4.340 0.000 0.000 0.268 94 L C -0.494 176.332 176.870 -0.073 0.000 1.010 94 L CA -0.975 53.823 54.840 -0.070 0.000 0.814 94 L CB 1.258 43.274 42.059 -0.071 0.000 1.304 94 L HN 0.373 nan 8.230 nan 0.000 0.441 95 L N 2.568 123.757 121.223 -0.056 0.000 2.415 95 L HA 0.431 4.771 4.340 0.000 0.000 0.268 95 L C -0.675 176.170 176.870 -0.040 0.000 0.984 95 L CA -0.757 54.053 54.840 -0.049 0.000 0.853 95 L CB 1.241 43.276 42.059 -0.041 0.000 1.215 95 L HN 0.404 nan 8.230 nan 0.000 0.419 96 I N 4.855 125.401 120.570 -0.041 0.000 2.683 96 I HA -0.008 4.162 4.170 0.000 0.000 0.286 96 I C 1.008 177.111 176.117 -0.023 0.000 1.175 96 I CA 0.442 61.723 61.300 -0.031 0.000 1.429 96 I CB 0.784 38.764 38.000 -0.033 0.000 1.371 96 I HN 0.721 nan 8.210 nan 0.000 0.569 97 K N 4.579 124.969 120.400 -0.017 0.000 2.273 97 K HA 0.156 4.476 4.320 0.000 0.000 0.206 97 K C 0.092 176.689 176.600 -0.006 0.000 1.072 97 K CA 0.795 57.075 56.287 -0.012 0.000 0.953 97 K CB 0.546 33.039 32.500 -0.010 0.000 1.043 97 K HN 0.792 nan 8.250 nan 0.000 0.477 98 E N 1.137 121.335 120.200 -0.004 0.000 2.335 98 E HA 0.201 4.551 4.350 0.000 0.000 0.280 98 E C -0.057 176.545 176.600 0.004 0.000 0.918 98 E CA -0.452 55.949 56.400 0.002 0.000 0.765 98 E CB 1.256 30.958 29.700 0.004 0.000 1.218 98 E HN -0.051 nan 8.360 nan 0.000 0.425 99 I N 0.283 120.858 120.570 0.009 0.000 3.257 99 I HA 0.189 4.359 4.170 0.000 0.000 0.325 99 I C 0.262 176.390 176.117 0.019 0.000 1.287 99 I CA -0.680 60.628 61.300 0.013 0.000 1.263 99 I CB -1.100 36.911 38.000 0.019 0.000 1.550 99 I HN 0.563 nan 8.210 nan 0.000 0.505 100 R N 1.213 121.722 120.500 0.015 0.000 2.474 100 R HA 0.449 4.789 4.340 0.000 0.000 0.339 100 R C 0.041 176.351 176.300 0.018 0.000 1.033 100 R CA 0.156 56.266 56.100 0.015 0.000 0.997 100 R CB -0.394 29.913 30.300 0.011 0.000 0.963 100 R HN 0.472 nan 8.270 nan 0.000 0.438 101 G N 0.000 108.813 108.800 0.022 0.000 5.446 101 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 101 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 101 G CA 0.000 45.114 45.100 0.023 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925