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 2v46_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.279 177.300 -0.034 0.000 1.155 2 P CA 0.000 63.071 63.100 -0.048 0.000 0.800 2 P CB 0.000 31.668 31.700 -0.053 0.000 0.726 3 I N 1.665 122.218 120.570 -0.030 0.000 2.353 3 I HA 0.625 4.795 4.170 0.000 0.000 0.293 3 I C -0.234 175.873 176.117 -0.015 0.000 0.992 3 I CA -0.577 60.710 61.300 -0.021 0.000 1.268 3 I CB 1.653 39.641 38.000 -0.020 0.000 1.387 3 I HN 0.195 nan 8.210 nan 0.000 0.478 4 T N 2.411 116.959 114.554 -0.010 0.000 2.749 4 T HA 0.324 4.674 4.350 0.000 0.000 0.295 4 T C 0.785 175.483 174.700 -0.004 0.000 0.936 4 T CA -0.859 61.237 62.100 -0.007 0.000 1.060 4 T CB 1.504 70.370 68.868 -0.005 0.000 0.904 4 T HN 0.703 nan 8.240 nan 0.000 0.500 5 K N 1.962 122.359 120.400 -0.004 0.000 2.089 5 K HA -0.238 4.082 4.320 0.000 0.000 0.210 5 K C 1.893 178.494 176.600 0.002 0.000 1.048 5 K CA 1.975 58.260 56.287 -0.002 0.000 0.926 5 K CB -0.131 32.368 32.500 -0.003 0.000 0.714 5 K HN 0.640 nan 8.250 nan 0.000 0.448 6 E N 1.023 121.223 120.200 0.001 0.000 2.031 6 E HA -0.202 4.148 4.350 0.000 0.000 0.193 6 E C 1.976 178.579 176.600 0.006 0.000 0.994 6 E CA 1.279 57.681 56.400 0.003 0.000 0.800 6 E CB -0.177 29.524 29.700 0.001 0.000 0.752 6 E HN 0.358 nan 8.360 nan 0.000 0.447 7 E N 0.968 121.172 120.200 0.006 0.000 2.058 7 E HA -0.275 4.075 4.350 0.000 0.000 0.194 7 E C 2.047 178.659 176.600 0.020 0.000 0.997 7 E CA 1.341 57.748 56.400 0.012 0.000 0.801 7 E CB 0.003 29.708 29.700 0.008 0.000 0.746 7 E HN 0.122 nan 8.360 nan 0.000 0.450 8 K N -0.078 120.331 120.400 0.014 0.000 2.020 8 K HA -0.238 4.082 4.320 0.000 0.000 0.212 8 K C 2.388 179.005 176.600 0.028 0.000 1.050 8 K CA 1.757 58.054 56.287 0.017 0.000 0.929 8 K CB 0.038 32.541 32.500 0.004 0.000 0.714 8 K HN 0.082 nan 8.250 nan 0.000 0.443 9 Q N 0.918 120.729 119.800 0.019 0.000 2.020 9 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 9 Q C 2.006 178.023 176.000 0.029 0.000 0.982 9 Q CA 1.937 57.752 55.803 0.020 0.000 0.838 9 Q CB -0.407 28.337 28.738 0.010 0.000 0.899 9 Q HN 0.314 nan 8.270 nan 0.000 0.423 10 K N 0.670 121.083 120.400 0.022 0.000 2.097 10 K HA -0.188 4.132 4.320 0.000 0.000 0.214 10 K C 1.881 178.503 176.600 0.037 0.000 1.052 10 K CA 2.145 58.442 56.287 0.016 0.000 0.932 10 K CB -0.899 31.608 32.500 0.012 0.000 0.716 10 K HN 0.022 nan 8.250 nan 0.000 0.455 11 V N 1.133 121.097 119.914 0.084 0.000 2.223 11 V HA -0.239 3.881 4.120 0.000 0.000 0.244 11 V C 2.448 178.714 176.094 0.286 0.000 1.045 11 V CA 2.245 64.666 62.300 0.201 0.000 1.000 11 V CB -0.449 31.494 31.823 0.200 0.000 0.635 11 V HN 0.404 nan 8.190 nan 0.000 0.445 12 I N -0.086 120.595 120.570 0.185 0.000 2.113 12 I HA -0.385 3.785 4.170 0.000 0.000 0.242 12 I C 2.231 178.415 176.117 0.113 0.000 1.064 12 I CA 1.843 63.235 61.300 0.154 0.000 1.320 12 I CB -0.588 37.443 38.000 0.052 0.000 1.028 12 I HN 0.404 nan 8.210 nan 0.000 0.406 13 Q N 0.189 120.014 119.800 0.042 0.000 2.476 13 Q HA -0.159 4.181 4.340 0.000 0.000 0.215 13 Q C 1.081 177.052 176.000 -0.049 0.000 0.966 13 Q CA 0.453 56.250 55.803 -0.010 0.000 0.976 13 Q CB -0.045 28.685 28.738 -0.013 0.000 0.988 13 Q HN 0.415 nan 8.270 nan 0.000 0.526 14 E N -1.380 118.779 120.200 -0.068 0.000 2.571 14 E HA 0.103 4.453 4.350 0.000 0.000 0.222 14 E C 0.260 176.571 176.600 -0.482 0.000 0.904 14 E CA 0.166 56.399 56.400 -0.278 0.000 1.157 14 E CB 0.428 29.899 29.700 -0.382 0.000 1.158 14 E HN 0.218 nan 8.360 nan 0.000 0.540 15 F N 0.428 120.347 119.950 -0.052 0.000 2.514 15 F HA 0.509 5.036 4.527 0.000 0.000 0.281 15 F C 1.376 177.132 175.800 -0.074 0.000 1.060 15 F CA 0.200 58.170 58.000 -0.050 0.000 1.397 15 F CB -0.548 38.428 39.000 -0.040 0.000 1.129 15 F HN -0.032 nan 8.300 nan 0.000 0.620 16 A N 1.243 124.097 122.820 0.056 0.000 2.677 16 A HA -0.084 4.236 4.320 0.000 0.000 0.238 16 A C 1.291 178.806 177.584 -0.115 0.000 1.157 16 A CA 0.254 52.215 52.037 -0.126 0.000 0.879 16 A CB 0.183 18.998 19.000 -0.308 0.000 1.054 16 A HN 0.356 nan 8.150 nan 0.000 0.521 17 R N -0.478 119.915 120.500 -0.177 0.000 2.362 17 R HA 0.267 4.607 4.340 0.000 0.000 0.227 17 R C -0.837 175.572 176.300 0.182 0.000 0.905 17 R CA 0.499 56.630 56.100 0.052 0.000 1.067 17 R CB -0.609 29.818 30.300 0.210 0.000 1.078 17 R HN 0.822 nan 8.270 nan 0.000 0.516 18 F N -2.773 117.196 119.950 0.030 0.000 2.740 18 F HA 0.406 4.933 4.527 0.000 0.000 0.312 18 F C -3.198 172.615 175.800 0.022 0.000 1.121 18 F CA -2.939 55.074 58.000 0.021 0.000 0.977 18 F CB 0.167 39.179 39.000 0.020 0.000 1.265 18 F HN -0.276 nan 8.300 nan 0.000 0.443 19 P HA 0.364 nan 4.420 nan 0.000 0.261 19 P C 0.633 177.996 177.300 0.105 0.000 1.165 19 P CA 2.204 65.347 63.100 0.071 0.000 0.759 19 P CB 0.461 32.226 31.700 0.107 0.000 0.772 20 G N 3.367 112.143 108.800 -0.039 0.000 2.964 20 G HA2 -0.194 3.766 3.960 0.000 0.000 0.229 20 G HA3 -0.194 3.766 3.960 0.000 0.000 0.229 20 G C -0.376 174.403 174.900 -0.200 0.000 1.395 20 G CA 0.126 45.225 45.100 -0.001 0.000 1.060 20 G HN 0.731 nan 8.290 nan 0.000 0.568 21 D N 0.745 120.998 120.400 -0.243 0.000 3.091 21 D HA -0.077 4.563 4.640 0.000 0.000 0.215 21 D C 1.355 177.567 176.300 -0.147 0.000 1.214 21 D CA 2.192 55.989 54.000 -0.338 0.000 0.870 21 D CB -1.159 39.023 40.800 -1.029 0.000 0.874 21 D HN 1.500 nan 8.370 nan 0.000 0.393 22 T N 0.120 114.656 114.554 -0.030 0.000 3.194 22 T HA 0.422 4.772 4.350 0.000 0.000 0.251 22 T C 1.154 175.844 174.700 -0.016 0.000 1.132 22 T CA 0.471 62.559 62.100 -0.020 0.000 1.028 22 T CB 0.735 69.606 68.868 0.004 0.000 0.976 22 T HN 0.431 nan 8.240 nan 0.000 0.535 23 G N 0.561 109.355 108.800 -0.011 0.000 3.392 23 G HA2 0.540 4.500 3.960 0.000 0.000 0.185 23 G HA3 0.540 4.500 3.960 0.000 0.000 0.185 23 G C -0.307 174.590 174.900 -0.006 0.000 1.206 23 G CA -0.047 45.051 45.100 -0.003 0.000 0.776 23 G HN 0.923 nan 8.290 nan 0.000 0.697 24 S N -2.720 112.994 115.700 0.024 0.000 3.235 24 S HA -0.149 4.321 4.470 0.000 0.000 0.853 24 S C 1.266 175.886 174.600 0.033 0.000 1.080 24 S CA 1.035 59.262 58.200 0.044 0.000 1.163 24 S CB -1.236 61.983 63.200 0.032 0.000 0.812 24 S HN 1.290 nan 8.310 nan 0.000 0.260 25 T N 4.725 119.325 114.554 0.076 0.000 2.555 25 T HA -0.153 4.197 4.350 0.000 0.000 0.264 25 T C 1.701 176.427 174.700 0.044 0.000 1.083 25 T CA 1.715 63.867 62.100 0.087 0.000 1.179 25 T CB -0.716 68.267 68.868 0.193 0.000 0.863 25 T HN 0.762 nan 8.240 nan 0.000 0.412 26 E N 0.806 121.045 120.200 0.064 0.000 2.081 26 E HA -0.205 4.145 4.350 0.000 0.000 0.235 26 E C 2.410 178.960 176.600 -0.084 0.000 1.043 26 E CA 1.535 57.961 56.400 0.043 0.000 0.924 26 E CB -1.254 28.513 29.700 0.112 0.000 0.821 26 E HN 0.320 nan 8.360 nan 0.000 0.517 27 V N 1.918 121.800 119.914 -0.054 0.000 2.250 27 V HA -0.339 3.781 4.120 0.000 0.000 0.250 27 V C 2.646 178.626 176.094 -0.190 0.000 1.060 27 V CA 2.438 64.653 62.300 -0.142 0.000 1.030 27 V CB -0.771 31.034 31.823 -0.031 0.000 0.643 27 V HN 0.319 nan 8.190 nan 0.000 0.445 28 Q N -0.545 119.193 119.800 -0.103 0.000 1.935 28 Q HA -0.233 4.107 4.340 0.000 0.000 0.212 28 Q C 2.319 178.245 176.000 -0.124 0.000 1.008 28 Q CA 2.585 58.334 55.803 -0.092 0.000 0.868 28 Q CB -0.652 28.053 28.738 -0.054 0.000 0.946 28 Q HN 0.538 nan 8.270 nan 0.000 0.418 29 V N 1.200 121.054 119.914 -0.101 0.000 2.220 29 V HA -0.405 3.715 4.120 0.000 0.000 0.250 29 V C 2.340 178.322 176.094 -0.187 0.000 1.053 29 V CA 2.235 64.477 62.300 -0.097 0.000 1.019 29 V CB -1.427 30.371 31.823 -0.043 0.000 0.646 29 V HN 0.606 nan 8.190 nan 0.000 0.455 30 A N -0.373 122.246 122.820 -0.335 0.000 1.883 30 A HA -0.352 3.968 4.320 0.000 0.000 0.222 30 A C 2.182 179.514 177.584 -0.421 0.000 1.339 30 A CA 2.918 54.596 52.037 -0.599 0.000 0.692 30 A CB -1.053 16.997 19.000 -1.584 0.000 0.845 30 A HN 0.500 nan 8.150 nan 0.000 0.467 31 L N -0.265 120.731 121.223 -0.378 0.000 1.963 31 L HA -0.227 4.113 4.340 0.000 0.000 0.220 31 L C 2.496 179.288 176.870 -0.131 0.000 1.076 31 L CA 2.410 57.129 54.840 -0.201 0.000 0.772 31 L CB -0.538 41.438 42.059 -0.139 0.000 0.892 31 L HN 0.513 nan 8.230 nan 0.000 0.435 32 L N -1.378 119.776 121.223 -0.115 0.000 2.270 32 L HA -0.285 4.055 4.340 0.000 0.000 0.217 32 L C 2.245 179.073 176.870 -0.070 0.000 1.107 32 L CA 1.616 56.410 54.840 -0.077 0.000 0.772 32 L CB -1.265 40.754 42.059 -0.066 0.000 0.902 32 L HN 0.399 nan 8.230 nan 0.000 0.439 33 T N -0.030 114.469 114.554 -0.092 0.000 2.735 33 T HA -0.110 4.240 4.350 0.000 0.000 0.256 33 T C 1.727 176.396 174.700 -0.052 0.000 1.042 33 T CA 0.880 62.940 62.100 -0.067 0.000 1.147 33 T CB -0.199 68.622 68.868 -0.078 0.000 0.865 33 T HN 0.118 nan 8.240 nan 0.000 0.421 34 L N 1.295 122.481 121.223 -0.062 0.000 2.450 34 L HA 0.112 4.452 4.340 0.000 0.000 0.224 34 L C 2.123 178.975 176.870 -0.030 0.000 1.149 34 L CA 1.369 56.190 54.840 -0.032 0.000 0.816 34 L CB -0.576 41.471 42.059 -0.019 0.000 0.932 34 L HN 0.040 nan 8.230 nan 0.000 0.449 35 R N -1.183 119.292 120.500 -0.041 0.000 2.240 35 R HA 0.083 4.423 4.340 0.000 0.000 0.203 35 R C 1.837 178.119 176.300 -0.030 0.000 1.011 35 R CA 0.640 56.718 56.100 -0.036 0.000 1.007 35 R CB 0.092 30.368 30.300 -0.040 0.000 0.911 35 R HN 0.429 nan 8.270 nan 0.000 0.468 36 I N 0.345 120.897 120.570 -0.030 0.000 2.490 36 I HA -0.202 3.968 4.170 0.000 0.000 0.234 36 I C 1.493 177.600 176.117 -0.017 0.000 1.066 36 I CA 0.857 62.141 61.300 -0.026 0.000 1.405 36 I CB -0.542 37.440 38.000 -0.030 0.000 1.191 36 I HN 0.179 nan 8.210 nan 0.000 0.433 37 N N 0.782 119.475 118.700 -0.013 0.000 2.225 37 N HA -0.316 4.424 4.740 0.000 0.000 0.198 37 N C 1.923 177.435 175.510 0.003 0.000 0.959 37 N CA 1.557 54.605 53.050 -0.004 0.000 0.915 37 N CB -0.330 38.156 38.487 -0.000 0.000 1.072 37 N HN 0.267 nan 8.380 nan 0.000 0.620 38 R N 0.895 121.395 120.500 -0.000 0.000 2.127 38 R HA -0.113 4.227 4.340 0.000 0.000 0.228 38 R C 2.247 178.565 176.300 0.029 0.000 1.125 38 R CA 1.019 57.121 56.100 0.003 0.000 0.904 38 R CB -1.364 28.926 30.300 -0.016 0.000 0.831 38 R HN 0.304 nan 8.270 nan 0.000 0.431 39 L N 1.249 122.485 121.223 0.022 0.000 2.089 39 L HA -0.237 4.103 4.340 0.000 0.000 0.213 39 L C 2.408 179.327 176.870 0.082 0.000 1.079 39 L CA 1.982 56.864 54.840 0.069 0.000 0.758 39 L CB -1.092 40.982 42.059 0.026 0.000 0.891 39 L HN 0.252 nan 8.230 nan 0.000 0.433 40 S N -0.540 115.174 115.700 0.023 0.000 2.351 40 S HA -0.253 4.217 4.470 0.000 0.000 0.220 40 S C 1.869 176.479 174.600 0.016 0.000 1.035 40 S CA 1.759 59.960 58.200 0.002 0.000 1.031 40 S CB -0.136 63.060 63.200 -0.008 0.000 0.928 40 S HN 0.517 nan 8.310 nan 0.000 0.433 41 E N 0.074 120.289 120.200 0.026 0.000 2.153 41 E HA -0.131 4.219 4.350 0.000 0.000 0.194 41 E C 1.741 178.357 176.600 0.027 0.000 0.988 41 E CA 1.566 57.980 56.400 0.022 0.000 0.811 41 E CB -0.480 29.233 29.700 0.022 0.000 0.746 41 E HN 0.773 nan 8.360 nan 0.000 0.466 42 H N 0.294 119.334 119.070 -0.050 0.000 2.254 42 H HA -0.098 4.458 4.556 0.000 0.000 0.294 42 H C 1.845 177.129 175.328 -0.074 0.000 1.071 42 H CA 2.325 58.315 56.048 -0.096 0.000 1.228 42 H CB -0.659 29.043 29.762 -0.100 0.000 1.358 42 H HN 0.194 nan 8.280 nan 0.000 0.495 43 L N 0.192 121.188 121.223 -0.378 0.000 2.261 43 L HA -0.156 4.184 4.340 0.000 0.000 0.216 43 L C 2.511 179.313 176.870 -0.113 0.000 1.114 43 L CA 1.525 56.179 54.840 -0.309 0.000 0.777 43 L CB -0.487 41.544 42.059 -0.046 0.000 0.910 43 L HN 0.357 nan 8.230 nan 0.000 0.440 44 K N -0.107 120.255 120.400 -0.063 0.000 2.574 44 K HA -0.081 4.239 4.320 0.000 0.000 0.193 44 K C 1.329 177.928 176.600 -0.001 0.000 1.035 44 K CA 0.509 56.790 56.287 -0.009 0.000 0.982 44 K CB 0.285 32.786 32.500 0.003 0.000 0.795 44 K HN 0.185 nan 8.250 nan 0.000 0.491 45 V N -0.791 119.108 119.914 -0.025 0.000 3.219 45 V HA 0.060 4.180 4.120 0.000 0.000 0.240 45 V C -0.140 176.116 176.094 0.269 0.000 1.222 45 V CA 0.129 62.479 62.300 0.084 0.000 1.181 45 V CB 0.274 32.121 31.823 0.041 0.000 0.941 45 V HN 0.186 nan 8.190 nan 0.000 0.471 46 H N 1.951 120.895 119.070 -0.210 0.000 2.486 46 H HA 0.354 4.910 4.556 0.000 0.000 0.239 46 H C 1.149 176.386 175.328 -0.152 0.000 1.480 46 H CA -0.986 54.947 56.048 -0.193 0.000 1.324 46 H CB 0.428 30.025 29.762 -0.275 0.000 1.486 46 H HN 0.219 nan 8.280 nan 0.000 0.544 47 K N 0.724 121.131 120.400 0.011 0.000 2.097 47 K HA -0.102 4.218 4.320 0.000 0.000 0.206 47 K C 1.322 177.901 176.600 -0.035 0.000 1.049 47 K CA 0.684 56.988 56.287 0.029 0.000 0.933 47 K CB 0.236 32.762 32.500 0.044 0.000 0.717 47 K HN 0.136 nan 8.250 nan 0.000 0.442 48 K N 1.531 121.857 120.400 -0.124 0.000 2.281 48 K HA -0.113 4.207 4.320 0.000 0.000 0.203 48 K C 0.333 176.589 176.600 -0.574 0.000 1.046 48 K CA 0.805 56.912 56.287 -0.299 0.000 0.938 48 K CB -0.573 31.814 32.500 -0.187 0.000 0.737 48 K HN 0.271 nan 8.250 nan 0.000 0.458 49 D N 0.908 121.143 120.400 -0.275 0.000 2.483 49 D HA -0.008 4.632 4.640 0.000 0.000 0.220 49 D C 0.884 177.145 176.300 -0.064 0.000 1.173 49 D CA 0.003 53.927 54.000 -0.127 0.000 0.964 49 D CB 0.133 40.993 40.800 0.100 0.000 1.046 49 D HN 0.095 nan 8.370 nan 0.000 0.517 50 H N 2.338 121.502 119.070 0.157 0.000 2.363 50 H HA -0.073 4.483 4.556 0.000 0.000 0.301 50 H C 1.199 176.589 175.328 0.103 0.000 1.074 50 H CA 1.081 57.170 56.048 0.068 0.000 1.354 50 H CB -0.358 29.363 29.762 -0.069 0.000 1.397 50 H HN 0.548 nan 8.280 nan 0.000 0.516 51 H N 1.332 120.506 119.070 0.174 0.000 2.255 51 H HA -0.162 4.394 4.556 0.000 0.000 0.290 51 H C 2.537 177.951 175.328 0.143 0.000 1.087 51 H CA 2.071 58.200 56.048 0.136 0.000 1.213 51 H CB -0.546 29.271 29.762 0.091 0.000 1.349 51 H HN 0.184 nan 8.280 nan 0.000 0.487 52 S N -0.031 115.837 115.700 0.279 0.000 2.393 52 S HA -0.356 4.114 4.470 0.000 0.000 0.234 52 S C 2.014 176.722 174.600 0.180 0.000 1.064 52 S CA 1.717 60.037 58.200 0.200 0.000 1.088 52 S CB -0.646 62.690 63.200 0.227 0.000 0.939 52 S HN 0.558 nan 8.310 nan 0.000 0.448 53 H N 2.111 121.250 119.070 0.115 0.000 2.267 53 H HA -0.174 4.382 4.556 0.000 0.000 0.291 53 H C 2.454 177.817 175.328 0.058 0.000 1.094 53 H CA 2.408 58.505 56.048 0.081 0.000 1.227 53 H CB -0.423 29.390 29.762 0.085 0.000 1.351 53 H HN 0.392 nan 8.280 nan 0.000 0.483 54 R N 0.193 120.853 120.500 0.267 0.000 2.154 54 R HA -0.124 4.216 4.340 0.000 0.000 0.248 54 R C 2.581 178.933 176.300 0.087 0.000 1.155 54 R CA 1.648 57.843 56.100 0.160 0.000 0.979 54 R CB -0.613 29.742 30.300 0.092 0.000 0.869 54 R HN 0.419 nan 8.270 nan 0.000 0.452 55 G N 1.175 110.024 108.800 0.082 0.000 2.404 55 G HA2 -0.269 3.691 3.960 0.000 0.000 0.215 55 G HA3 -0.269 3.691 3.960 0.000 0.000 0.215 55 G C 1.377 176.282 174.900 0.008 0.000 1.174 55 G CA 0.685 45.812 45.100 0.046 0.000 0.780 55 G HN 0.344 nan 8.290 nan 0.000 0.537 56 L N 0.387 121.596 121.223 -0.022 0.000 1.971 56 L HA -0.110 4.230 4.340 0.000 0.000 0.215 56 L C 2.887 179.708 176.870 -0.081 0.000 1.072 56 L CA 1.505 56.294 54.840 -0.085 0.000 0.758 56 L CB -0.360 41.578 42.059 -0.202 0.000 0.889 56 L HN 0.243 nan 8.230 nan 0.000 0.433 57 L N -0.978 120.194 121.223 -0.084 0.000 2.011 57 L HA -0.387 3.953 4.340 0.000 0.000 0.225 57 L C 2.676 179.541 176.870 -0.010 0.000 1.084 57 L CA 2.441 57.267 54.840 -0.024 0.000 0.791 57 L CB -0.806 41.286 42.059 0.054 0.000 0.898 57 L HN 0.425 nan 8.230 nan 0.000 0.440 58 M N -1.102 118.499 119.600 0.001 0.000 2.073 58 M HA -0.288 4.192 4.480 0.000 0.000 0.258 58 M C 2.428 178.722 176.300 -0.011 0.000 1.070 58 M CA 1.958 57.258 55.300 0.000 0.000 1.103 58 M CB -0.619 31.984 32.600 0.006 0.000 1.321 58 M HN 0.268 nan 8.290 nan 0.000 0.405 59 M N 0.034 119.623 119.600 -0.018 0.000 2.143 59 M HA -0.190 4.290 4.480 0.000 0.000 0.258 59 M C 2.154 178.439 176.300 -0.024 0.000 1.071 59 M CA 1.395 56.681 55.300 -0.024 0.000 1.088 59 M CB -0.971 31.611 32.600 -0.030 0.000 1.360 59 M HN 0.204 nan 8.290 nan 0.000 0.404 60 V N 0.179 120.078 119.914 -0.025 0.000 2.231 60 V HA -0.098 4.022 4.120 0.000 0.000 0.240 60 V C 2.686 178.775 176.094 -0.008 0.000 1.039 60 V CA 2.100 64.388 62.300 -0.019 0.000 0.998 60 V CB -2.005 29.805 31.823 -0.021 0.000 0.639 60 V HN 0.570 nan 8.190 nan 0.000 0.451 61 G N -0.560 108.237 108.800 -0.005 0.000 2.606 61 G HA2 -0.422 3.538 3.960 0.000 0.000 0.223 61 G HA3 -0.422 3.538 3.960 0.000 0.000 0.223 61 G C 1.543 176.441 174.900 -0.004 0.000 1.106 61 G CA 1.700 46.800 45.100 -0.000 0.000 0.745 61 G HN 0.552 nan 8.290 nan 0.000 0.597 62 Q N 0.143 119.937 119.800 -0.009 0.000 1.969 62 Q HA 0.060 4.400 4.340 0.000 0.000 0.198 62 Q C 2.587 178.581 176.000 -0.010 0.000 0.978 62 Q CA 1.515 57.310 55.803 -0.015 0.000 0.830 62 Q CB -0.463 28.262 28.738 -0.021 0.000 0.896 62 Q HN 0.440 nan 8.270 nan 0.000 0.431 63 R N -0.035 120.458 120.500 -0.011 0.000 2.159 63 R HA -0.283 4.057 4.340 0.000 0.000 0.252 63 R C 2.412 178.722 176.300 0.016 0.000 1.144 63 R CA 2.131 58.229 56.100 -0.004 0.000 0.961 63 R CB -0.282 30.014 30.300 -0.006 0.000 0.877 63 R HN 0.273 nan 8.270 nan 0.000 0.444 64 R N 0.061 120.570 120.500 0.015 0.000 2.126 64 R HA -0.205 4.135 4.340 0.000 0.000 0.224 64 R C 2.045 178.357 176.300 0.020 0.000 1.128 64 R CA 1.938 58.052 56.100 0.022 0.000 0.895 64 R CB -0.281 30.028 30.300 0.015 0.000 0.817 64 R HN 0.028 nan 8.270 nan 0.000 0.435 65 R N 0.127 120.634 120.500 0.011 0.000 2.301 65 R HA -0.254 4.086 4.340 0.000 0.000 0.250 65 R C 2.166 178.490 176.300 0.039 0.000 1.102 65 R CA 2.355 58.462 56.100 0.012 0.000 0.933 65 R CB -1.380 28.915 30.300 -0.007 0.000 0.955 65 R HN 0.306 nan 8.270 nan 0.000 0.439 66 L N -0.222 121.024 121.223 0.038 0.000 1.961 66 L HA -0.150 4.190 4.340 0.000 0.000 0.210 66 L C 2.403 179.350 176.870 0.129 0.000 1.072 66 L CA 1.696 56.594 54.840 0.096 0.000 0.749 66 L CB -0.810 41.283 42.059 0.056 0.000 0.889 66 L HN 0.163 nan 8.230 nan 0.000 0.432 67 L N -0.623 120.647 121.223 0.077 0.000 2.030 67 L HA -0.371 3.969 4.340 0.000 0.000 0.222 67 L C 2.890 179.634 176.870 -0.210 0.000 1.082 67 L CA 1.932 56.792 54.840 0.034 0.000 0.785 67 L CB -0.615 41.522 42.059 0.131 0.000 0.895 67 L HN 0.380 nan 8.230 nan 0.000 0.439 68 R N -0.549 119.870 120.500 -0.135 0.000 2.080 68 R HA -0.278 4.062 4.340 0.000 0.000 0.236 68 R C 2.514 178.726 176.300 -0.147 0.000 1.137 68 R CA 2.278 58.272 56.100 -0.177 0.000 0.943 68 R CB -0.766 29.495 30.300 -0.066 0.000 0.846 68 R HN 0.363 nan 8.270 nan 0.000 0.431 69 Y N 1.127 121.355 120.300 -0.120 0.000 2.241 69 Y HA -0.270 4.280 4.550 -0.000 0.000 0.286 69 Y C 1.925 177.770 175.900 -0.091 0.000 1.166 69 Y CA 1.835 59.886 58.100 -0.082 0.000 1.203 69 Y CB -0.280 38.152 38.460 -0.048 0.000 0.977 69 Y HN 0.228 nan 8.280 nan 0.000 0.529 70 L N 0.588 121.684 121.223 -0.211 0.000 2.049 70 L HA -0.125 4.215 4.340 0.000 0.000 0.203 70 L C 2.660 179.344 176.870 -0.311 0.000 1.074 70 L CA 2.223 56.921 54.840 -0.237 0.000 0.749 70 L CB -1.200 40.870 42.059 0.019 0.000 0.907 70 L HN 0.439 nan 8.230 nan 0.000 0.439 71 Q N -0.480 118.993 119.800 -0.545 0.000 2.061 71 Q HA -0.307 4.033 4.340 0.000 0.000 0.204 71 Q C 2.444 178.282 176.000 -0.270 0.000 0.984 71 Q CA 2.160 57.647 55.803 -0.526 0.000 0.846 71 Q CB -0.215 28.060 28.738 -0.771 0.000 0.902 71 Q HN 0.480 nan 8.270 nan 0.000 0.421 72 R N -0.117 120.219 120.500 -0.273 0.000 2.073 72 R HA -0.166 4.174 4.340 0.000 0.000 0.234 72 R C 2.069 178.238 176.300 -0.219 0.000 1.134 72 R CA 1.624 57.603 56.100 -0.201 0.000 0.952 72 R CB -0.019 30.177 30.300 -0.172 0.000 0.850 72 R HN 0.276 nan 8.270 nan 0.000 0.433 73 E N 0.708 120.697 120.200 -0.352 0.000 1.987 73 E HA -0.151 4.199 4.350 0.000 0.000 0.200 73 E C -0.064 176.434 176.600 -0.171 0.000 0.990 73 E CA 1.265 57.466 56.400 -0.331 0.000 0.859 73 E CB -0.415 28.949 29.700 -0.559 0.000 0.805 73 E HN 0.230 nan 8.360 nan 0.000 0.499 74 D N 0.490 120.811 120.400 -0.133 0.000 2.462 74 D HA 0.134 4.774 4.640 0.000 0.000 0.249 74 D C -1.889 174.419 176.300 0.013 0.000 1.117 74 D CA -1.901 52.074 54.000 -0.042 0.000 0.900 74 D CB 1.203 41.995 40.800 -0.013 0.000 1.039 74 D HN -0.132 nan 8.370 nan 0.000 0.516 75 P HA -0.199 nan 4.420 nan 0.000 0.219 75 P C 1.107 178.491 177.300 0.141 0.000 1.146 75 P CA 0.765 63.929 63.100 0.107 0.000 0.808 75 P CB 0.653 32.391 31.700 0.063 0.000 0.779 76 E N 1.921 122.166 120.200 0.075 0.000 2.012 76 E HA -0.219 4.131 4.350 0.000 0.000 0.197 76 E C 2.287 178.922 176.600 0.059 0.000 1.007 76 E CA 1.899 58.332 56.400 0.055 0.000 0.816 76 E CB -0.737 28.984 29.700 0.035 0.000 0.762 76 E HN 0.276 nan 8.360 nan 0.000 0.451 77 R N -0.683 119.859 120.500 0.070 0.000 2.235 77 R HA -0.111 4.229 4.340 0.000 0.000 0.213 77 R C 2.315 178.671 176.300 0.093 0.000 1.059 77 R CA 1.233 57.375 56.100 0.069 0.000 0.997 77 R CB -0.748 29.596 30.300 0.073 0.000 0.884 77 R HN 0.301 nan 8.270 nan 0.000 0.462 78 Y N 2.373 122.678 120.300 0.008 0.000 2.130 78 Y HA 0.003 4.553 4.550 0.000 0.000 0.287 78 Y C 2.028 177.936 175.900 0.014 0.000 1.124 78 Y CA 1.074 59.180 58.100 0.010 0.000 1.118 78 Y CB -0.157 38.299 38.460 -0.006 0.000 0.994 78 Y HN -0.162 nan 8.280 nan 0.000 0.497 79 R N 0.414 120.803 120.500 -0.185 0.000 2.226 79 R HA -0.222 4.119 4.340 0.000 0.000 0.246 79 R C 2.135 178.312 176.300 -0.206 0.000 1.161 79 R CA 0.964 56.913 56.100 -0.252 0.000 0.997 79 R CB -0.522 29.746 30.300 -0.053 0.000 0.870 79 R HN 0.519 nan 8.270 nan 0.000 0.465 80 A N 1.121 123.866 122.820 -0.124 0.000 1.908 80 A HA -0.056 4.264 4.320 0.000 0.000 0.217 80 A C 1.917 179.457 177.584 -0.074 0.000 1.378 80 A CA 0.349 52.345 52.037 -0.068 0.000 0.613 80 A CB -0.877 18.116 19.000 -0.012 0.000 1.053 80 A HN 0.187 nan 8.150 nan 0.000 0.484 81 L N 0.206 121.415 121.223 -0.023 0.000 2.056 81 L HA -0.276 4.064 4.340 0.000 0.000 0.237 81 L C 2.149 179.001 176.870 -0.030 0.000 1.106 81 L CA 2.703 57.559 54.840 0.027 0.000 0.829 81 L CB -0.740 41.362 42.059 0.072 0.000 0.924 81 L HN 0.496 nan 8.230 nan 0.000 0.447 82 I N 0.079 120.557 120.570 -0.153 0.000 2.143 82 I HA -0.331 3.839 4.170 0.000 0.000 0.245 82 I C 2.159 178.208 176.117 -0.114 0.000 1.068 82 I CA 2.209 63.408 61.300 -0.169 0.000 1.326 82 I CB -0.818 36.935 38.000 -0.411 0.000 1.028 82 I HN 0.695 nan 8.210 nan 0.000 0.412 83 E N 0.326 120.445 120.200 -0.134 0.000 2.321 83 E HA -0.085 4.265 4.350 0.000 0.000 0.189 83 E C 1.450 178.031 176.600 -0.033 0.000 1.125 83 E CA 0.036 56.389 56.400 -0.078 0.000 1.005 83 E CB 0.145 29.793 29.700 -0.087 0.000 1.140 83 E HN 0.486 nan 8.360 nan 0.000 0.457 84 K N -0.835 119.562 120.400 -0.004 0.000 2.380 84 K HA 0.171 4.491 4.320 0.000 0.000 0.200 84 K C 1.405 178.039 176.600 0.056 0.000 1.201 84 K CA 0.025 56.333 56.287 0.035 0.000 0.916 84 K CB 0.454 33.005 32.500 0.085 0.000 1.187 84 K HN 0.142 nan 8.250 nan 0.000 0.498 85 L N 1.083 122.341 121.223 0.058 0.000 2.591 85 L HA 0.205 4.545 4.340 0.000 0.000 0.228 85 L C 0.456 177.339 176.870 0.021 0.000 1.133 85 L CA 0.011 54.882 54.840 0.052 0.000 0.880 85 L CB -0.218 41.863 42.059 0.036 0.000 1.033 85 L HN 0.282 nan 8.230 nan 0.000 0.450 86 G N 2.126 110.930 108.800 0.006 0.000 2.296 86 G HA2 -0.257 3.703 3.960 0.000 0.000 0.263 86 G HA3 -0.257 3.703 3.960 0.000 0.000 0.263 86 G C -0.267 174.632 174.900 -0.001 0.000 0.887 86 G CA 0.165 45.263 45.100 -0.002 0.000 1.318 86 G HN 0.321 nan 8.290 nan 0.000 0.403 87 I N 0.781 121.347 120.570 -0.007 0.000 3.067 87 I HA 0.714 4.884 4.170 0.000 0.000 0.312 87 I C 0.755 176.877 176.117 0.009 0.000 1.073 87 I CA -1.391 59.912 61.300 0.004 0.000 1.016 87 I CB 1.784 39.791 38.000 0.012 0.000 1.227 87 I HN 0.557 nan 8.210 nan 0.000 0.456 88 R N 0.983 121.496 120.500 0.022 0.000 1.046 88 R HA -0.086 4.254 4.340 0.000 0.000 0.427 88 R C -0.610 175.701 176.300 0.019 0.000 1.360 88 R CA 0.486 56.604 56.100 0.029 0.000 1.198 88 R CB -0.991 29.335 30.300 0.043 0.000 3.457 88 R HN 1.033 nan 8.270 nan 0.000 0.507 89 G N 0.000 108.812 108.800 0.021 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.109 45.100 0.016 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925