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 3n22_1_A DATA FIRST_RESID 2 DATA SEQUENCE SSSLEQALAV LVTTFHKYSS QEGDKFKLSK GEMKELLHKE LPSFVGEKVD DATA SEQUENCE EEGLKKLMGS LDENSDQQVD FQEYAVFLAL ITVMSNDF 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.608 174.600 0.013 0.000 1.055 2 S CA 0.000 58.208 58.200 0.012 0.000 1.107 2 S CB 0.000 63.210 63.200 0.016 0.000 0.593 3 S N 1.821 117.529 115.700 0.013 0.000 2.589 3 S HA 0.264 4.736 4.470 0.003 0.000 0.265 3 S C 1.692 176.301 174.600 0.016 0.000 1.342 3 S CA 0.359 58.566 58.200 0.013 0.000 1.005 3 S CB 0.817 64.024 63.200 0.012 0.000 0.909 3 S HN 1.205 nan 8.310 nan 0.000 0.555 4 S N 1.341 117.050 115.700 0.016 0.000 2.382 4 S HA -0.154 4.318 4.470 0.003 0.000 0.228 4 S C 1.735 176.348 174.600 0.021 0.000 1.027 4 S CA 1.067 59.278 58.200 0.019 0.000 0.991 4 S CB -0.898 62.312 63.200 0.017 0.000 0.823 4 S HN 0.709 nan 8.310 nan 0.000 0.469 5 L N 1.921 123.155 121.223 0.019 0.000 2.056 5 L HA 0.057 4.399 4.340 0.003 0.000 0.207 5 L C 2.423 179.309 176.870 0.027 0.000 1.078 5 L CA 1.842 56.695 54.840 0.021 0.000 0.749 5 L CB -0.836 41.232 42.059 0.016 0.000 0.901 5 L HN 0.320 nan 8.230 nan 0.000 0.433 6 E N -1.010 119.205 120.200 0.024 0.000 2.110 6 E HA -0.263 4.089 4.350 0.003 0.000 0.193 6 E C 2.150 178.771 176.600 0.036 0.000 0.988 6 E CA 1.356 57.773 56.400 0.028 0.000 0.804 6 E CB -0.126 29.586 29.700 0.021 0.000 0.745 6 E HN 0.638 nan 8.360 nan 0.000 0.458 7 Q N 0.073 119.893 119.800 0.033 0.000 2.124 7 Q HA -0.125 4.217 4.340 0.003 0.000 0.202 7 Q C 2.192 178.223 176.000 0.051 0.000 0.977 7 Q CA 1.250 57.077 55.803 0.040 0.000 0.850 7 Q CB -0.097 28.661 28.738 0.034 0.000 0.901 7 Q HN 0.239 nan 8.270 nan 0.000 0.429 8 A N 0.802 123.651 122.820 0.048 0.000 1.898 8 A HA -0.126 4.196 4.320 0.003 0.000 0.216 8 A C 2.048 179.675 177.584 0.071 0.000 1.181 8 A CA 0.916 52.986 52.037 0.055 0.000 0.620 8 A CB -0.598 18.428 19.000 0.042 0.000 0.819 8 A HN 0.273 nan 8.150 nan 0.000 0.442 9 L N -0.670 120.593 121.223 0.066 0.000 2.079 9 L HA -0.220 4.122 4.340 0.003 0.000 0.210 9 L C 3.082 180.021 176.870 0.115 0.000 1.081 9 L CA 1.085 55.977 54.840 0.086 0.000 0.752 9 L CB -0.610 41.489 42.059 0.067 0.000 0.896 9 L HN 0.445 nan 8.230 nan 0.000 0.433 10 A N -0.208 122.668 122.820 0.094 0.000 1.902 10 A HA -0.147 4.174 4.320 0.003 0.000 0.217 10 A C 2.357 180.024 177.584 0.140 0.000 1.181 10 A CA 1.705 53.804 52.037 0.102 0.000 0.623 10 A CB -0.814 18.228 19.000 0.070 0.000 0.818 10 A HN 0.190 nan 8.150 nan 0.000 0.443 11 V N -0.233 119.759 119.914 0.130 0.000 2.282 11 V HA -0.280 3.841 4.120 0.003 0.000 0.249 11 V C 2.511 178.735 176.094 0.217 0.000 1.057 11 V CA 2.088 64.479 62.300 0.151 0.000 1.032 11 V CB -0.809 31.086 31.823 0.119 0.000 0.645 11 V HN 0.497 nan 8.190 nan 0.000 0.447 12 L N -0.570 120.788 121.223 0.225 0.000 2.083 12 L HA -0.119 4.223 4.340 0.003 0.000 0.209 12 L C 2.332 179.504 176.870 0.504 0.000 1.083 12 L CA 1.521 56.554 54.840 0.320 0.000 0.752 12 L CB -0.897 41.298 42.059 0.227 0.000 0.899 12 L HN 0.148 nan 8.230 nan 0.000 0.433 13 V N -0.688 119.490 119.914 0.440 0.000 2.270 13 V HA -0.276 3.846 4.120 0.003 0.000 0.245 13 V C 2.621 179.029 176.094 0.523 0.000 1.043 13 V CA 2.169 64.777 62.300 0.513 0.000 1.014 13 V CB -1.180 30.805 31.823 0.271 0.000 0.645 13 V HN 0.683 nan 8.190 nan 0.000 0.447 14 T N -2.849 111.916 114.554 0.352 0.000 2.867 14 T HA -0.192 4.160 4.350 0.003 0.000 0.268 14 T C 1.767 176.642 174.700 0.291 0.000 1.057 14 T CA 1.928 64.208 62.100 0.300 0.000 1.136 14 T CB -0.674 68.301 68.868 0.178 0.000 0.874 14 T HN 0.436 nan 8.240 nan 0.000 0.466 15 T N 1.419 116.157 114.554 0.306 0.000 2.746 15 T HA 0.020 4.371 4.350 0.003 0.000 0.267 15 T C 1.273 176.143 174.700 0.283 0.000 1.039 15 T CA 1.333 63.618 62.100 0.307 0.000 1.142 15 T CB -0.616 68.459 68.868 0.345 0.000 0.866 15 T HN 0.477 nan 8.240 nan 0.000 0.444 16 F N 1.624 121.598 119.950 0.039 0.000 2.069 16 F HA -0.176 4.353 4.527 0.003 0.000 0.298 16 F C 2.254 177.938 175.800 -0.193 0.000 1.113 16 F CA 1.652 59.443 58.000 -0.349 0.000 1.214 16 F CB -0.460 38.120 39.000 -0.699 0.000 0.978 16 F HN 0.267 nan 8.300 nan 0.000 0.474 17 H N -0.422 118.777 119.070 0.216 0.000 2.423 17 H HA -0.082 4.475 4.556 0.003 0.000 0.297 17 H C 2.201 177.495 175.328 -0.056 0.000 1.075 17 H CA 1.581 57.694 56.048 0.109 0.000 1.342 17 H CB -0.222 29.683 29.762 0.238 0.000 1.395 17 H HN 0.249 nan 8.280 nan 0.000 0.530 18 K N 0.205 120.619 120.400 0.024 0.000 2.074 18 K HA -0.221 4.101 4.320 0.003 0.000 0.209 18 K C 1.120 177.479 176.600 -0.402 0.000 1.048 18 K CA 1.731 57.902 56.287 -0.193 0.000 0.926 18 K CB -0.074 32.257 32.500 -0.281 0.000 0.713 18 K HN 0.317 nan 8.250 nan 0.000 0.444 19 Y N 0.153 120.359 120.300 -0.156 0.000 2.301 19 Y HA -0.075 4.476 4.550 0.003 0.000 0.295 19 Y C 2.815 178.545 175.900 -0.283 0.000 1.119 19 Y CA 1.121 59.099 58.100 -0.203 0.000 1.162 19 Y CB -0.324 38.011 38.460 -0.208 0.000 1.046 19 Y HN 0.217 nan 8.280 nan 0.000 0.538 20 S N -0.400 115.093 115.700 -0.345 0.000 2.399 20 S HA -0.181 4.290 4.470 0.003 0.000 0.231 20 S C 1.930 176.406 174.600 -0.205 0.000 1.022 20 S CA 1.206 59.165 58.200 -0.401 0.000 0.983 20 S CB -0.965 61.766 63.200 -0.781 0.000 0.803 20 S HN 0.428 nan 8.310 nan 0.000 0.480 21 S N 0.828 116.437 115.700 -0.151 0.000 2.603 21 S HA 0.102 4.573 4.470 0.003 0.000 0.220 21 S C 1.668 176.194 174.600 -0.123 0.000 0.967 21 S CA 0.010 58.133 58.200 -0.128 0.000 0.920 21 S CB -0.416 62.740 63.200 -0.074 0.000 0.773 21 S HN 0.678 nan 8.310 nan 0.000 0.529 22 Q N 0.929 120.660 119.800 -0.116 0.000 2.020 22 Q HA 0.102 4.444 4.340 0.003 0.000 0.198 22 Q C 0.355 176.307 176.000 -0.080 0.000 0.974 22 Q CA 0.959 56.706 55.803 -0.093 0.000 0.829 22 Q CB 0.015 28.704 28.738 -0.081 0.000 0.894 22 Q HN 0.701 nan 8.270 nan 0.000 0.433 23 E N -1.289 118.865 120.200 -0.078 0.000 2.320 23 E HA 0.449 4.800 4.350 0.003 0.000 0.264 23 E C 0.074 176.632 176.600 -0.070 0.000 0.923 23 E CA -0.354 56.007 56.400 -0.065 0.000 0.796 23 E CB 1.658 31.328 29.700 -0.050 0.000 1.262 23 E HN 0.243 nan 8.360 nan 0.000 0.428 24 G N 1.875 110.641 108.800 -0.056 0.000 2.652 24 G HA2 -0.333 3.629 3.960 0.003 0.000 0.318 24 G HA3 -0.333 3.629 3.960 0.003 0.000 0.318 24 G C -0.087 174.776 174.900 -0.061 0.000 1.295 24 G CA 0.534 45.605 45.100 -0.048 0.000 0.999 24 G HN 0.681 nan 8.290 nan 0.000 0.548 25 D N 1.686 122.059 120.400 -0.045 0.000 2.383 25 D HA 0.166 4.808 4.640 0.003 0.000 0.252 25 D C 1.805 178.046 176.300 -0.099 0.000 1.166 25 D CA 0.402 54.376 54.000 -0.044 0.000 0.879 25 D CB 0.822 41.636 40.800 0.022 0.000 1.164 25 D HN 0.641 nan 8.370 nan 0.000 0.462 26 K N 3.006 123.269 120.400 -0.227 0.000 2.439 26 K HA -0.071 4.250 4.320 0.003 0.000 0.197 26 K C 0.529 176.938 176.600 -0.319 0.000 1.041 26 K CA 0.744 56.821 56.287 -0.350 0.000 0.970 26 K CB -0.015 32.166 32.500 -0.531 0.000 0.773 26 K HN 0.217 nan 8.250 nan 0.000 0.479 27 F N 1.755 121.772 119.950 0.112 0.000 2.639 27 F HA 0.393 4.921 4.527 0.003 0.000 0.302 27 F C -0.263 175.684 175.800 0.245 0.000 1.097 27 F CA -0.493 57.644 58.000 0.227 0.000 1.294 27 F CB 0.464 39.609 39.000 0.243 0.000 1.027 27 F HN -0.170 nan 8.300 nan 0.000 0.550 28 K N 0.528 121.054 120.400 0.210 0.000 2.469 28 K HA 0.571 4.892 4.320 0.003 0.000 0.254 28 K C -1.067 175.487 176.600 -0.077 0.000 0.939 28 K CA -0.793 55.583 56.287 0.149 0.000 0.812 28 K CB 2.886 35.464 32.500 0.130 0.000 1.301 28 K HN -0.091 nan 8.250 nan 0.000 0.433 29 L N 2.661 123.808 121.223 -0.127 0.000 2.278 29 L HA 0.195 4.537 4.340 0.003 0.000 0.287 29 L C 0.665 177.478 176.870 -0.095 0.000 1.072 29 L CA -0.323 54.398 54.840 -0.199 0.000 0.819 29 L CB 1.096 43.009 42.059 -0.242 0.000 1.176 29 L HN 0.761 nan 8.230 nan 0.000 0.435 30 S N 2.497 118.144 115.700 -0.088 0.000 2.634 30 S HA 0.128 4.600 4.470 0.003 0.000 0.261 30 S C 1.083 175.640 174.600 -0.072 0.000 1.271 30 S CA -0.553 57.610 58.200 -0.061 0.000 0.985 30 S CB 1.218 64.387 63.200 -0.052 0.000 0.968 30 S HN 0.715 nan 8.310 nan 0.000 0.568 31 K N 0.684 121.049 120.400 -0.058 0.000 2.044 31 K HA -0.134 4.188 4.320 0.003 0.000 0.210 31 K C 2.097 178.658 176.600 -0.065 0.000 1.049 31 K CA 1.746 57.996 56.287 -0.062 0.000 0.927 31 K CB -1.284 31.188 32.500 -0.046 0.000 0.713 31 K HN 0.819 nan 8.250 nan 0.000 0.443 32 G N 0.558 109.326 108.800 -0.053 0.000 2.408 32 G HA2 -0.232 3.729 3.960 0.003 0.000 0.217 32 G HA3 -0.232 3.729 3.960 0.003 0.000 0.217 32 G C 1.132 176.003 174.900 -0.047 0.000 1.150 32 G CA 0.800 45.872 45.100 -0.047 0.000 0.776 32 G HN 0.453 nan 8.290 nan 0.000 0.542 33 E N -0.639 119.529 120.200 -0.053 0.000 2.107 33 E HA -0.068 4.284 4.350 0.003 0.000 0.191 33 E C 2.300 178.832 176.600 -0.114 0.000 0.982 33 E CA 0.924 57.301 56.400 -0.038 0.000 0.809 33 E CB -0.150 29.517 29.700 -0.056 0.000 0.756 33 E HN 0.393 nan 8.360 nan 0.000 0.459 34 M N 1.558 121.070 119.600 -0.147 0.000 2.117 34 M HA -0.183 4.298 4.480 0.003 0.000 0.262 34 M C 1.990 178.186 176.300 -0.172 0.000 1.065 34 M CA 1.707 56.889 55.300 -0.195 0.000 1.114 34 M CB -0.042 32.443 32.600 -0.193 0.000 1.361 34 M HN -0.170 nan 8.290 nan 0.000 0.408 35 K N -0.178 120.155 120.400 -0.111 0.000 2.032 35 K HA -0.216 4.105 4.320 0.003 0.000 0.209 35 K C 1.787 178.348 176.600 -0.065 0.000 1.048 35 K CA 2.095 58.340 56.287 -0.069 0.000 0.927 35 K CB -0.214 32.256 32.500 -0.049 0.000 0.712 35 K HN 0.550 nan 8.250 nan 0.000 0.441 36 E N 0.840 120.990 120.200 -0.084 0.000 2.077 36 E HA -0.215 4.136 4.350 0.003 0.000 0.193 36 E C 2.139 178.576 176.600 -0.271 0.000 0.989 36 E CA 1.205 57.569 56.400 -0.059 0.000 0.800 36 E CB -0.192 29.550 29.700 0.070 0.000 0.746 36 E HN 0.332 nan 8.360 nan 0.000 0.452 37 L N 1.048 121.882 121.223 -0.649 0.000 2.012 37 L HA -0.239 4.103 4.340 0.003 0.000 0.210 37 L C 2.259 178.920 176.870 -0.349 0.000 1.073 37 L CA 1.273 55.535 54.840 -0.962 0.000 0.748 37 L CB -0.137 41.420 42.059 -0.837 0.000 0.891 37 L HN 0.157 nan 8.230 nan 0.000 0.431 38 L N -0.974 120.143 121.223 -0.177 0.000 1.994 38 L HA -0.297 4.044 4.340 0.003 0.000 0.208 38 L C 2.780 179.645 176.870 -0.009 0.000 1.071 38 L CA 1.683 56.494 54.840 -0.049 0.000 0.745 38 L CB -1.153 40.903 42.059 -0.005 0.000 0.892 38 L HN 0.448 nan 8.230 nan 0.000 0.431 39 H N 0.989 120.022 119.070 -0.061 0.000 2.319 39 H HA -0.173 4.384 4.556 0.002 0.000 0.299 39 H C 2.119 177.447 175.328 0.000 0.000 1.092 39 H CA 1.963 58.001 56.048 -0.016 0.000 1.302 39 H CB 0.296 30.050 29.762 -0.013 0.000 1.373 39 H HN 0.297 nan 8.280 nan 0.000 0.497 40 K N -0.433 120.031 120.400 0.107 0.000 2.211 40 K HA -0.021 4.301 4.320 0.003 0.000 0.201 40 K C 1.914 178.549 176.600 0.059 0.000 1.052 40 K CA 0.724 57.080 56.287 0.116 0.000 0.973 40 K CB 0.475 33.107 32.500 0.221 0.000 0.766 40 K HN 0.256 nan 8.250 nan 0.000 0.466 41 E N 0.072 120.276 120.200 0.007 0.000 2.389 41 E HA 0.106 4.458 4.350 0.003 0.000 0.199 41 E C 0.570 177.159 176.600 -0.018 0.000 0.978 41 E CA 0.453 56.865 56.400 0.019 0.000 0.912 41 E CB 0.743 30.455 29.700 0.019 0.000 0.907 41 E HN 0.176 nan 8.360 nan 0.000 0.494 42 L N 2.449 123.645 121.223 -0.044 0.000 2.960 42 L HA 0.208 4.550 4.340 0.003 0.000 0.274 42 L C -1.734 175.182 176.870 0.076 0.000 1.327 42 L CA -0.946 53.865 54.840 -0.049 0.000 0.860 42 L CB 1.192 43.079 42.059 -0.287 0.000 1.239 42 L HN -0.129 nan 8.230 nan 0.000 0.551 43 P HA -0.156 nan 4.420 nan 0.000 0.220 43 P C 1.489 178.836 177.300 0.078 0.000 1.148 43 P CA 1.207 64.308 63.100 0.002 0.000 0.803 43 P CB 0.277 31.941 31.700 -0.059 0.000 0.782 44 S N -1.180 114.620 115.700 0.166 0.000 2.442 44 S HA -0.095 4.376 4.470 0.003 0.000 0.236 44 S C 1.789 176.448 174.600 0.098 0.000 1.007 44 S CA 0.796 59.074 58.200 0.131 0.000 0.965 44 S CB -1.596 61.684 63.200 0.132 0.000 0.773 44 S HN 0.131 nan 8.310 nan 0.000 0.504 45 F N 1.038 120.976 119.950 -0.021 0.000 2.582 45 F HA 0.221 4.750 4.527 0.002 0.000 0.290 45 F C 2.159 177.949 175.800 -0.018 0.000 1.115 45 F CA 0.257 58.245 58.000 -0.019 0.000 1.445 45 F CB 0.491 39.493 39.000 0.004 0.000 1.126 45 F HN 0.246 nan 8.300 nan 0.000 0.574 46 V N -3.454 116.569 119.914 0.182 0.000 3.612 46 V HA 0.657 4.779 4.120 0.003 0.000 0.268 46 V C 1.041 177.158 176.094 0.039 0.000 1.365 46 V CA 0.188 62.545 62.300 0.095 0.000 1.044 46 V CB -0.246 31.631 31.823 0.089 0.000 0.820 46 V HN 0.345 nan 8.190 nan 0.000 0.444 47 G N 1.494 110.303 108.800 0.015 0.000 2.645 47 G HA2 -0.341 3.621 3.960 0.003 0.000 0.239 47 G HA3 -0.341 3.621 3.960 0.003 0.000 0.239 47 G C 0.398 175.264 174.900 -0.057 0.000 1.331 47 G CA 0.771 45.861 45.100 -0.017 0.000 0.890 47 G HN 0.647 nan 8.290 nan 0.000 0.572 48 E N 0.179 120.365 120.200 -0.024 0.000 2.230 48 E HA 0.119 4.471 4.350 0.003 0.000 0.192 48 E C 1.167 177.861 176.600 0.156 0.000 0.987 48 E CA 1.781 58.182 56.400 0.001 0.000 0.841 48 E CB -0.054 29.670 29.700 0.040 0.000 0.783 48 E HN 0.772 nan 8.360 nan 0.000 0.481 49 K N -0.698 119.770 120.400 0.113 0.000 2.323 49 K HA 0.443 4.765 4.320 0.003 0.000 0.259 49 K C -1.056 175.608 176.600 0.107 0.000 0.947 49 K CA -0.842 55.525 56.287 0.133 0.000 0.819 49 K CB 2.030 34.574 32.500 0.074 0.000 1.109 49 K HN -0.196 nan 8.250 nan 0.000 0.429 50 V N 3.372 123.361 119.914 0.125 0.000 2.439 50 V HA 0.022 4.143 4.120 0.003 0.000 0.271 50 V C -0.045 176.074 176.094 0.042 0.000 1.040 50 V CA -0.292 62.055 62.300 0.078 0.000 1.002 50 V CB 0.293 32.159 31.823 0.071 0.000 1.000 50 V HN 0.915 nan 8.190 nan 0.000 0.477 51 D N 3.450 123.870 120.400 0.033 0.000 2.450 51 D HA 0.003 4.644 4.640 0.003 0.000 0.247 51 D C 1.144 177.450 176.300 0.011 0.000 1.162 51 D CA 0.050 54.061 54.000 0.020 0.000 0.879 51 D CB 1.020 41.830 40.800 0.017 0.000 1.163 51 D HN 0.672 nan 8.370 nan 0.000 0.472 52 E N 2.667 122.870 120.200 0.005 0.000 2.077 52 E HA -0.207 4.145 4.350 0.003 0.000 0.193 52 E C 1.230 177.828 176.600 -0.003 0.000 0.989 52 E CA 1.421 57.820 56.400 -0.002 0.000 0.800 52 E CB 0.133 29.831 29.700 -0.004 0.000 0.746 52 E HN 0.509 nan 8.360 nan 0.000 0.452 53 E N -0.374 119.826 120.200 -0.000 0.000 2.072 53 E HA -0.064 4.287 4.350 0.003 0.000 0.191 53 E C 2.087 178.688 176.600 0.001 0.000 0.985 53 E CA 1.098 57.498 56.400 -0.001 0.000 0.801 53 E CB -0.757 28.943 29.700 0.000 0.000 0.750 53 E HN 0.424 nan 8.360 nan 0.000 0.452 54 G N 1.638 110.441 108.800 0.005 0.000 2.418 54 G HA2 -0.249 3.712 3.960 0.003 0.000 0.217 54 G HA3 -0.249 3.712 3.960 0.003 0.000 0.217 54 G C 1.642 176.545 174.900 0.004 0.000 1.158 54 G CA 0.903 46.009 45.100 0.010 0.000 0.771 54 G HN 0.259 nan 8.290 nan 0.000 0.545 55 L N 0.657 121.878 121.223 -0.003 0.000 2.083 55 L HA 0.040 4.382 4.340 0.003 0.000 0.209 55 L C 2.682 179.535 176.870 -0.029 0.000 1.083 55 L CA 2.015 56.843 54.840 -0.021 0.000 0.752 55 L CB -0.458 41.587 42.059 -0.023 0.000 0.899 55 L HN 0.178 nan 8.230 nan 0.000 0.433 56 K N -0.505 119.884 120.400 -0.019 0.000 2.057 56 K HA -0.160 4.161 4.320 0.003 0.000 0.206 56 K C 2.093 178.684 176.600 -0.015 0.000 1.050 56 K CA 1.619 57.895 56.287 -0.019 0.000 0.935 56 K CB -0.170 32.322 32.500 -0.012 0.000 0.715 56 K HN 0.318 nan 8.250 nan 0.000 0.439 57 K N 0.733 121.129 120.400 -0.008 0.000 2.057 57 K HA -0.139 4.183 4.320 0.003 0.000 0.207 57 K C 2.109 178.707 176.600 -0.004 0.000 1.049 57 K CA 0.967 57.253 56.287 -0.001 0.000 0.931 57 K CB -0.211 32.293 32.500 0.006 0.000 0.714 57 K HN 0.004 nan 8.250 nan 0.000 0.440 58 L N 1.097 122.314 121.223 -0.010 0.000 1.970 58 L HA -0.203 4.139 4.340 0.003 0.000 0.212 58 L C 2.123 178.958 176.870 -0.059 0.000 1.071 58 L CA 1.818 56.643 54.840 -0.025 0.000 0.751 58 L CB -0.418 41.614 42.059 -0.046 0.000 0.889 58 L HN 0.174 nan 8.230 nan 0.000 0.432 59 M N -0.371 119.187 119.600 -0.070 0.000 2.080 59 M HA -0.143 4.339 4.480 0.003 0.000 0.260 59 M C 2.308 178.586 176.300 -0.037 0.000 1.068 59 M CA 1.809 57.067 55.300 -0.070 0.000 1.109 59 M CB -2.195 30.369 32.600 -0.061 0.000 1.342 59 M HN 0.483 nan 8.290 nan 0.000 0.405 60 G N -0.127 108.660 108.800 -0.023 0.000 2.422 60 G HA2 -0.207 3.755 3.960 0.003 0.000 0.218 60 G HA3 -0.207 3.755 3.960 0.003 0.000 0.218 60 G C 1.707 176.606 174.900 -0.002 0.000 1.146 60 G CA 1.517 46.611 45.100 -0.009 0.000 0.769 60 G HN 0.601 nan 8.290 nan 0.000 0.547 61 S N 0.085 115.785 115.700 0.000 0.000 2.406 61 S HA 0.123 4.594 4.470 0.003 0.000 0.228 61 S C 2.289 176.898 174.600 0.015 0.000 1.020 61 S CA 0.706 58.914 58.200 0.013 0.000 0.965 61 S CB -0.235 62.981 63.200 0.026 0.000 0.798 61 S HN 0.279 nan 8.310 nan 0.000 0.488 62 L N 1.052 122.275 121.223 0.001 0.000 2.209 62 L HA 0.183 4.525 4.340 0.003 0.000 0.207 62 L C 0.907 177.783 176.870 0.011 0.000 1.094 62 L CA 0.711 55.554 54.840 0.004 0.000 0.790 62 L CB -0.447 41.591 42.059 -0.036 0.000 0.932 62 L HN 0.272 nan 8.230 nan 0.000 0.447 63 D N 0.662 121.064 120.400 0.003 0.000 2.508 63 D HA -0.032 4.610 4.640 0.003 0.000 0.224 63 D C 1.172 177.481 176.300 0.015 0.000 1.171 63 D CA 0.177 54.184 54.000 0.011 0.000 1.006 63 D CB 0.473 41.275 40.800 0.004 0.000 1.073 63 D HN 0.055 nan 8.370 nan 0.000 0.513 64 E N 1.769 121.982 120.200 0.021 0.000 2.208 64 E HA -0.123 4.228 4.350 0.003 0.000 0.193 64 E C 1.195 177.807 176.600 0.021 0.000 0.988 64 E CA 0.517 56.929 56.400 0.021 0.000 0.828 64 E CB 0.080 29.794 29.700 0.023 0.000 0.763 64 E HN 0.600 nan 8.360 nan 0.000 0.478 65 N N -0.601 118.113 118.700 0.024 0.000 2.270 65 N HA -0.014 4.727 4.740 0.003 0.000 0.198 65 N C 0.021 175.543 175.510 0.020 0.000 1.117 65 N CA 0.291 53.355 53.050 0.023 0.000 0.845 65 N CB 0.646 39.151 38.487 0.029 0.000 0.980 65 N HN -0.248 nan 8.380 nan 0.000 0.486 66 S N -0.015 115.695 115.700 0.017 0.000 3.361 66 S HA -0.153 4.319 4.470 0.003 0.000 0.288 66 S C 0.243 174.851 174.600 0.013 0.000 1.269 66 S CA 1.056 59.263 58.200 0.013 0.000 0.976 66 S CB -1.646 61.561 63.200 0.012 0.000 1.162 66 S HN 0.823 nan 8.310 nan 0.000 0.643 67 D N 0.189 120.599 120.400 0.018 0.000 2.340 67 D HA 0.275 4.917 4.640 0.003 0.000 0.220 67 D C 0.777 177.085 176.300 0.013 0.000 1.039 67 D CA 0.536 54.547 54.000 0.019 0.000 0.866 67 D CB -0.140 40.677 40.800 0.029 0.000 0.913 67 D HN 0.311 nan 8.370 nan 0.000 0.523 68 Q N -1.197 118.608 119.800 0.008 0.000 2.424 68 Q HA -0.192 4.149 4.340 0.003 0.000 0.234 68 Q C -0.669 175.328 176.000 -0.005 0.000 0.748 68 Q CA 1.180 56.983 55.803 -0.001 0.000 1.286 68 Q CB -1.978 26.758 28.738 -0.004 0.000 1.494 68 Q HN 0.633 nan 8.270 nan 0.000 0.683 69 Q N -1.097 118.708 119.800 0.007 0.000 2.528 69 Q HA 0.758 5.100 4.340 0.003 0.000 0.289 69 Q C -0.798 175.220 176.000 0.029 0.000 1.091 69 Q CA -1.029 54.780 55.803 0.010 0.000 0.797 69 Q CB 2.520 31.273 28.738 0.024 0.000 1.466 69 Q HN -0.025 nan 8.270 nan 0.000 0.436 70 V N 2.315 122.255 119.914 0.043 0.000 2.334 70 V HA 0.145 4.266 4.120 0.003 0.000 0.281 70 V C -0.514 175.712 176.094 0.219 0.000 1.016 70 V CA -0.682 61.673 62.300 0.093 0.000 0.832 70 V CB 1.035 32.893 31.823 0.058 0.000 0.999 70 V HN 0.776 nan 8.190 nan 0.000 0.439 71 D N 2.771 123.288 120.400 0.194 0.000 2.411 71 D HA 0.107 4.748 4.640 0.003 0.000 0.251 71 D C 0.928 177.262 176.300 0.057 0.000 1.201 71 D CA -0.600 53.543 54.000 0.239 0.000 0.996 71 D CB 0.757 41.659 40.800 0.169 0.000 1.101 71 D HN 0.266 nan 8.370 nan 0.000 0.504 72 F N -0.471 119.308 119.950 -0.284 0.000 2.234 72 F HA -0.110 4.419 4.527 0.003 0.000 0.299 72 F C 2.377 178.070 175.800 -0.178 0.000 1.087 72 F CA 1.307 58.903 58.000 -0.673 0.000 1.340 72 F CB -0.002 38.570 39.000 -0.713 0.000 1.031 72 F HN 0.361 nan 8.300 nan 0.000 0.500 73 Q N 0.836 120.686 119.800 0.084 0.000 2.084 73 Q HA -0.215 4.127 4.340 0.003 0.000 0.202 73 Q C 1.955 177.967 176.000 0.019 0.000 0.978 73 Q CA 2.205 58.056 55.803 0.081 0.000 0.844 73 Q CB -0.293 28.488 28.738 0.072 0.000 0.898 73 Q HN 0.541 nan 8.270 nan 0.000 0.426 74 E N -1.254 118.961 120.200 0.025 0.000 2.106 74 E HA -0.188 4.164 4.350 0.003 0.000 0.192 74 E C 1.604 178.232 176.600 0.047 0.000 0.984 74 E CA 0.958 57.380 56.400 0.037 0.000 0.806 74 E CB -0.257 29.476 29.700 0.054 0.000 0.750 74 E HN 0.472 nan 8.360 nan 0.000 0.458 75 Y N 1.206 121.406 120.300 -0.167 0.000 2.333 75 Y HA -0.170 4.382 4.550 0.002 0.000 0.290 75 Y C 2.056 177.847 175.900 -0.181 0.000 1.144 75 Y CA 1.024 59.016 58.100 -0.180 0.000 1.228 75 Y CB -0.223 37.992 38.460 -0.408 0.000 0.985 75 Y HN -0.015 nan 8.280 nan 0.000 0.542 76 A N -0.592 122.086 122.820 -0.237 0.000 1.933 76 A HA -0.137 4.185 4.320 0.003 0.000 0.218 76 A C 2.304 179.802 177.584 -0.144 0.000 1.175 76 A CA 1.858 53.760 52.037 -0.226 0.000 0.628 76 A CB -1.232 17.733 19.000 -0.059 0.000 0.814 76 A HN 0.328 nan 8.150 nan 0.000 0.444 77 V N -1.274 118.607 119.914 -0.055 0.000 2.343 77 V HA -0.235 3.886 4.120 0.003 0.000 0.247 77 V C 2.258 178.360 176.094 0.013 0.000 1.051 77 V CA 2.083 64.377 62.300 -0.008 0.000 1.036 77 V CB -0.948 30.894 31.823 0.032 0.000 0.654 77 V HN 0.630 nan 8.190 nan 0.000 0.451 78 F N 0.316 120.157 119.950 -0.181 0.000 2.171 78 F HA -0.135 4.393 4.527 0.002 0.000 0.300 78 F C 2.025 177.656 175.800 -0.281 0.000 1.090 78 F CA 1.388 59.269 58.000 -0.198 0.000 1.293 78 F CB -0.315 38.572 39.000 -0.188 0.000 1.013 78 F HN 0.022 nan 8.300 nan 0.000 0.486 79 L N -0.285 120.670 121.223 -0.447 0.000 2.017 79 L HA -0.232 4.110 4.340 0.003 0.000 0.208 79 L C 2.805 179.484 176.870 -0.319 0.000 1.073 79 L CA 1.335 55.873 54.840 -0.504 0.000 0.745 79 L CB -1.274 40.503 42.059 -0.469 0.000 0.894 79 L HN 0.217 nan 8.230 nan 0.000 0.432 80 A N -0.082 122.615 122.820 -0.206 0.000 1.908 80 A HA -0.242 4.080 4.320 0.003 0.000 0.218 80 A C 2.196 179.707 177.584 -0.122 0.000 1.181 80 A CA 1.821 53.782 52.037 -0.127 0.000 0.627 80 A CB -0.721 18.235 19.000 -0.074 0.000 0.818 80 A HN 0.337 nan 8.150 nan 0.000 0.445 81 L N 0.791 121.931 121.223 -0.139 0.000 2.017 81 L HA -0.144 4.197 4.340 0.003 0.000 0.208 81 L C 2.353 179.153 176.870 -0.117 0.000 1.073 81 L CA 2.365 57.148 54.840 -0.095 0.000 0.745 81 L CB -0.575 41.451 42.059 -0.055 0.000 0.894 81 L HN 0.600 nan 8.230 nan 0.000 0.432 82 I N -4.115 116.268 120.570 -0.312 0.000 2.493 82 I HA -0.165 4.007 4.170 0.003 0.000 0.254 82 I C 1.951 178.037 176.117 -0.051 0.000 1.160 82 I CA 1.551 62.716 61.300 -0.224 0.000 1.445 82 I CB -1.123 36.468 38.000 -0.681 0.000 1.086 82 I HN 0.159 nan 8.210 nan 0.000 0.433 83 T N 1.601 116.090 114.554 -0.110 0.000 2.737 83 T HA -0.071 4.281 4.350 0.003 0.000 0.265 83 T C 2.115 176.810 174.700 -0.009 0.000 1.038 83 T CA 1.736 63.807 62.100 -0.048 0.000 1.144 83 T CB -0.364 68.461 68.868 -0.072 0.000 0.866 83 T HN 0.242 nan 8.240 nan 0.000 0.434 84 V N 1.631 121.536 119.914 -0.015 0.000 2.332 84 V HA -0.214 3.908 4.120 0.003 0.000 0.248 84 V C 2.494 178.606 176.094 0.030 0.000 1.055 84 V CA 1.746 64.044 62.300 -0.003 0.000 1.038 84 V CB -0.630 31.192 31.823 -0.002 0.000 0.651 84 V HN 0.484 nan 8.190 nan 0.000 0.450 85 M N -0.428 119.236 119.600 0.107 0.000 2.117 85 M HA -0.180 4.302 4.480 0.003 0.000 0.262 85 M C 2.483 178.869 176.300 0.143 0.000 1.065 85 M CA 2.078 57.503 55.300 0.208 0.000 1.114 85 M CB -0.516 32.233 32.600 0.249 0.000 1.361 85 M HN 0.391 nan 8.290 nan 0.000 0.408 86 S N 0.375 116.160 115.700 0.142 0.000 2.399 86 S HA -0.172 4.300 4.470 0.003 0.000 0.231 86 S C 1.587 176.196 174.600 0.015 0.000 1.022 86 S CA 1.912 60.176 58.200 0.107 0.000 0.983 86 S CB -0.319 62.956 63.200 0.125 0.000 0.803 86 S HN 0.496 nan 8.310 nan 0.000 0.480 87 N N 1.078 119.764 118.700 -0.023 0.000 2.135 87 N HA -0.062 4.680 4.740 0.003 0.000 0.186 87 N C 1.208 176.624 175.510 -0.157 0.000 1.027 87 N CA 1.850 54.858 53.050 -0.071 0.000 0.849 87 N CB -0.294 38.152 38.487 -0.068 0.000 1.002 87 N HN 0.271 nan 8.380 nan 0.000 0.425 88 D N -1.376 118.863 120.400 -0.267 0.000 2.249 88 D HA 0.082 4.724 4.640 0.003 0.000 0.205 88 D C -0.156 175.675 176.300 -0.781 0.000 0.962 88 D CA 0.719 54.359 54.000 -0.599 0.000 0.860 88 D CB 0.243 40.456 40.800 -0.978 0.000 0.955 88 D HN 0.224 nan 8.370 nan 0.000 0.505 89 F N 0.000 119.898 119.950 -0.087 0.000 2.286 89 F HA 0.000 4.529 4.527 0.003 0.000 0.279 89 F CA 0.000 57.931 58.000 -0.115 0.000 1.383 89 F CB 0.000 38.897 39.000 -0.171 0.000 1.145 89 F HN 0.000 nan 8.300 nan 0.000 0.574