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 2p08_1_B DATA FIRST_RESID 10 DATA SEQUENCE PELLAKAFPF HFAFSRNREI VQTGEVLERI SPEPLVGKLI EQHFQINRPK DATA SEQUENCE ILIDFDAISK QPRALFILEF LHNGMQLKGQ MMYQPEEEVI FFLGSPWITD DATA SEQUENCE TTSLAPLGIK 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.225 177.300 -0.124 0.000 1.155 10 P CA 0.000 63.036 63.100 -0.107 0.000 0.800 10 P CB 0.000 31.659 31.700 -0.068 0.000 0.726 11 E N -0.309 119.850 120.200 -0.069 0.000 2.465 11 E HA 0.124 4.470 4.350 -0.006 0.000 0.191 11 E C 1.319 177.901 176.600 -0.029 0.000 1.053 11 E CA -0.045 56.330 56.400 -0.043 0.000 0.869 11 E CB -0.256 29.443 29.700 -0.001 0.000 0.977 11 E HN 0.372 nan 8.360 nan 0.000 0.483 12 L N -0.127 121.070 121.223 -0.042 0.000 2.156 12 L HA 0.000 4.337 4.340 -0.006 0.000 0.208 12 L C 1.696 178.551 176.870 -0.025 0.000 1.095 12 L CA 1.126 55.948 54.840 -0.029 0.000 0.770 12 L CB -0.295 41.744 42.059 -0.033 0.000 0.914 12 L HN 0.207 nan 8.230 nan 0.000 0.439 13 L N 0.489 121.666 121.223 -0.077 0.000 2.042 13 L HA -0.108 4.229 4.340 -0.006 0.000 0.210 13 L C 2.566 179.395 176.870 -0.068 0.000 1.076 13 L CA 2.061 56.849 54.840 -0.087 0.000 0.749 13 L CB -1.087 40.758 42.059 -0.358 0.000 0.893 13 L HN 0.324 nan 8.230 nan 0.000 0.432 14 A N -0.877 121.875 122.820 -0.114 0.000 1.940 14 A HA -0.257 4.059 4.320 -0.006 0.000 0.219 14 A C 2.329 180.048 177.584 0.225 0.000 1.176 14 A CA 2.169 54.253 52.037 0.078 0.000 0.631 14 A CB -0.453 18.651 19.000 0.174 0.000 0.814 14 A HN 0.543 nan 8.150 nan 0.000 0.446 15 K N -0.853 119.609 120.400 0.104 0.000 2.166 15 K HA 0.230 4.546 4.320 -0.006 0.000 0.201 15 K C 2.111 178.725 176.600 0.024 0.000 1.052 15 K CA 0.775 57.101 56.287 0.065 0.000 0.969 15 K CB -0.125 32.389 32.500 0.022 0.000 0.761 15 K HN 0.375 nan 8.250 nan 0.000 0.459 16 A N 0.472 123.285 122.820 -0.011 0.000 2.119 16 A HA 0.035 4.351 4.320 -0.006 0.000 0.216 16 A C 0.336 177.670 177.584 -0.416 0.000 1.152 16 A CA 0.706 52.627 52.037 -0.194 0.000 0.708 16 A CB -0.088 18.772 19.000 -0.234 0.000 0.805 16 A HN 0.164 nan 8.150 nan 0.000 0.460 17 F N -0.775 119.212 119.950 0.062 0.000 2.371 17 F HA 0.356 4.881 4.527 -0.004 0.000 0.343 17 F C -2.039 173.896 175.800 0.226 0.000 1.150 17 F CA -2.053 56.029 58.000 0.136 0.000 1.220 17 F CB 1.441 40.498 39.000 0.094 0.000 1.475 17 F HN 0.023 nan 8.300 nan 0.000 0.521 18 P HA -0.092 nan 4.420 nan 0.000 0.228 18 P C 0.873 178.042 177.300 -0.219 0.000 1.151 18 P CA 1.315 64.394 63.100 -0.035 0.000 0.770 18 P CB -0.073 31.510 31.700 -0.196 0.000 0.786 19 F N -2.273 117.759 119.950 0.136 0.000 2.727 19 F HA 0.071 4.594 4.527 -0.007 0.000 0.302 19 F C 1.770 177.620 175.800 0.084 0.000 1.097 19 F CA -0.501 57.563 58.000 0.107 0.000 1.330 19 F CB -0.642 38.429 39.000 0.118 0.000 1.084 19 F HN 0.045 nan 8.300 nan 0.000 0.578 20 H N 0.606 119.825 119.070 0.249 0.000 2.836 20 H HA 0.197 4.749 4.556 -0.008 0.000 0.368 20 H C -0.614 174.873 175.328 0.264 0.000 1.164 20 H CA -0.095 56.036 56.048 0.139 0.000 1.425 20 H CB 0.593 30.445 29.762 0.151 0.000 1.414 20 H HN 0.157 nan 8.280 nan 0.000 0.614 21 F N -0.617 119.461 119.950 0.215 0.000 2.613 21 F HA 0.775 5.296 4.527 -0.010 0.000 0.310 21 F C -1.537 174.390 175.800 0.212 0.000 1.085 21 F CA -1.073 57.025 58.000 0.164 0.000 0.945 21 F CB 1.321 40.349 39.000 0.045 0.000 1.298 21 F HN 0.791 nan 8.300 nan 0.000 0.455 22 A N 2.431 125.374 122.820 0.204 0.000 2.374 22 A HA 0.912 5.228 4.320 -0.006 0.000 0.317 22 A C -1.491 176.185 177.584 0.154 0.000 1.094 22 A CA -0.688 51.179 52.037 -0.283 0.000 0.765 22 A CB 0.983 19.366 19.000 -1.028 0.000 1.268 22 A HN 1.159 nan 8.150 nan 0.000 0.438 23 F N -0.488 119.441 119.950 -0.035 0.000 2.643 23 F HA 0.845 5.372 4.527 0.000 0.000 0.314 23 F C -0.112 175.783 175.800 0.158 0.000 1.096 23 F CA -0.761 57.300 58.000 0.100 0.000 0.953 23 F CB 1.162 40.282 39.000 0.200 0.000 1.345 23 F HN 0.391 nan 8.300 nan 0.000 0.468 24 S N 0.344 116.218 115.700 0.289 0.000 2.767 24 S HA 0.438 4.904 4.470 -0.006 0.000 0.300 24 S C 0.877 175.467 174.600 -0.018 0.000 1.123 24 S CA -0.899 57.336 58.200 0.058 0.000 0.992 24 S CB 1.720 64.914 63.200 -0.010 0.000 1.138 24 S HN 0.809 nan 8.310 nan 0.000 0.550 25 R N 1.440 121.611 120.500 -0.549 0.000 2.159 25 R HA -0.116 4.220 4.340 -0.006 0.000 0.237 25 R C 1.212 177.452 176.300 -0.100 0.000 1.131 25 R CA 1.625 57.371 56.100 -0.589 0.000 0.982 25 R CB -0.312 29.589 30.300 -0.665 0.000 0.868 25 R HN 0.686 nan 8.270 nan 0.000 0.453 26 N N 0.554 119.226 118.700 -0.047 0.000 2.449 26 N HA -0.096 4.640 4.740 -0.006 0.000 0.191 26 N C -0.353 175.202 175.510 0.075 0.000 1.161 26 N CA 0.405 53.465 53.050 0.016 0.000 0.863 26 N CB -0.075 38.413 38.487 0.002 0.000 0.980 26 N HN 0.174 nan 8.380 nan 0.000 0.458 27 R N -1.257 119.338 120.500 0.159 0.000 3.878 27 R HA -0.187 4.150 4.340 -0.006 0.000 0.330 27 R C -0.611 175.765 176.300 0.126 0.000 1.186 27 R CA 1.007 57.203 56.100 0.160 0.000 0.885 27 R CB -2.217 28.120 30.300 0.062 0.000 1.377 27 R HN 0.629 nan 8.270 nan 0.000 0.523 28 E N 1.585 121.876 120.200 0.152 0.000 2.227 28 E HA 0.289 4.636 4.350 -0.006 0.000 0.282 28 E C -0.249 176.457 176.600 0.176 0.000 1.015 28 E CA -0.509 55.964 56.400 0.122 0.000 0.823 28 E CB 0.724 30.473 29.700 0.082 0.000 1.081 28 E HN 0.168 nan 8.360 nan 0.000 0.396 29 I N 5.118 125.770 120.570 0.138 0.000 2.471 29 I HA -0.040 4.127 4.170 -0.006 0.000 0.286 29 I C 1.232 177.422 176.117 0.121 0.000 1.079 29 I CA -0.089 61.311 61.300 0.166 0.000 1.398 29 I CB 1.155 39.192 38.000 0.062 0.000 1.403 29 I HN 0.544 nan 8.210 nan 0.000 0.530 30 V N 2.118 122.107 119.914 0.126 0.000 3.621 30 V HA 0.290 4.407 4.120 -0.006 0.000 0.263 30 V C 0.279 176.418 176.094 0.076 0.000 1.272 30 V CA 0.266 62.611 62.300 0.075 0.000 1.080 30 V CB -0.069 31.780 31.823 0.043 0.000 0.816 30 V HN 0.865 nan 8.190 nan 0.000 0.451 31 Q N 0.674 120.537 119.800 0.105 0.000 2.479 31 Q HA 0.560 4.896 4.340 -0.006 0.000 0.276 31 Q C -1.438 174.660 176.000 0.164 0.000 0.989 31 Q CA 0.093 55.982 55.803 0.143 0.000 0.864 31 Q CB 2.540 31.394 28.738 0.194 0.000 1.444 31 Q HN 0.592 nan 8.270 nan 0.000 0.388 32 T N -0.832 113.766 114.554 0.073 0.000 2.903 32 T HA 0.762 5.109 4.350 -0.006 0.000 0.299 32 T C 0.249 174.749 174.700 -0.334 0.000 1.093 32 T CA -0.307 61.726 62.100 -0.112 0.000 1.002 32 T CB 1.494 70.353 68.868 -0.016 0.000 1.127 32 T HN 0.666 nan 8.240 nan 0.000 0.488 33 G N 0.415 108.828 108.800 -0.645 0.000 2.634 33 G HA2 0.346 4.303 3.960 -0.006 0.000 0.255 33 G HA3 0.346 4.303 3.960 -0.006 0.000 0.255 33 G C 0.884 175.694 174.900 -0.151 0.000 1.205 33 G CA -0.168 44.721 45.100 -0.351 0.000 0.884 33 G HN 0.990 nan 8.290 nan 0.000 0.549 34 E N -0.405 119.738 120.200 -0.095 0.000 2.058 34 E HA -0.188 4.158 4.350 -0.006 0.000 0.194 34 E C 2.199 178.709 176.600 -0.150 0.000 0.997 34 E CA 1.515 57.862 56.400 -0.089 0.000 0.801 34 E CB -0.393 29.271 29.700 -0.059 0.000 0.746 34 E HN 0.200 nan 8.360 nan 0.000 0.450 35 V N 1.233 120.968 119.914 -0.298 0.000 2.453 35 V HA -0.196 3.920 4.120 -0.006 0.000 0.247 35 V C 2.425 178.343 176.094 -0.293 0.000 1.048 35 V CA 1.273 63.325 62.300 -0.413 0.000 1.049 35 V CB -0.520 30.788 31.823 -0.857 0.000 0.672 35 V HN 0.155 nan 8.190 nan 0.000 0.457 36 L N 0.305 121.375 121.223 -0.255 0.000 2.042 36 L HA -0.174 4.163 4.340 -0.006 0.000 0.210 36 L C 2.408 179.345 176.870 0.111 0.000 1.076 36 L CA 2.067 56.943 54.840 0.060 0.000 0.749 36 L CB -0.511 41.616 42.059 0.112 0.000 0.893 36 L HN 0.292 nan 8.230 nan 0.000 0.432 37 E N -0.457 119.755 120.200 0.021 0.000 2.072 37 E HA -0.217 4.129 4.350 -0.006 0.000 0.191 37 E C 2.424 179.039 176.600 0.025 0.000 0.985 37 E CA 1.136 57.551 56.400 0.025 0.000 0.801 37 E CB -0.189 29.509 29.700 -0.004 0.000 0.750 37 E HN 0.323 nan 8.360 nan 0.000 0.452 38 R N 0.290 120.793 120.500 0.005 0.000 2.103 38 R HA -0.139 4.197 4.340 -0.006 0.000 0.242 38 R C 2.320 178.642 176.300 0.037 0.000 1.142 38 R CA 1.892 57.998 56.100 0.009 0.000 0.960 38 R CB -0.456 29.839 30.300 -0.008 0.000 0.858 38 R HN 0.448 nan 8.270 nan 0.000 0.439 39 I N -2.198 118.425 120.570 0.089 0.000 3.728 39 I HA 0.151 4.318 4.170 -0.006 0.000 0.307 39 I C 0.481 176.641 176.117 0.070 0.000 1.276 39 I CA -0.140 61.234 61.300 0.123 0.000 1.285 39 I CB 0.365 38.510 38.000 0.242 0.000 1.038 39 I HN -0.095 nan 8.210 nan 0.000 0.445 40 S N 2.814 118.561 115.700 0.079 0.000 2.548 40 S HA 0.320 4.786 4.470 -0.006 0.000 0.277 40 S C -1.009 173.480 174.600 -0.186 0.000 1.315 40 S CA -1.211 56.983 58.200 -0.010 0.000 1.050 40 S CB 0.717 63.993 63.200 0.128 0.000 0.918 40 S HN 0.198 nan 8.310 nan 0.000 0.497 41 P HA -0.025 nan 4.420 nan 0.000 0.226 41 P C -0.120 177.063 177.300 -0.195 0.000 1.153 41 P CA 0.834 63.693 63.100 -0.401 0.000 0.777 41 P CB -0.106 31.188 31.700 -0.677 0.000 0.794 42 E N -1.243 118.871 120.200 -0.144 0.000 2.375 42 E HA 0.427 4.773 4.350 -0.006 0.000 0.280 42 E C -3.288 173.258 176.600 -0.091 0.000 0.972 42 E CA -2.705 53.647 56.400 -0.081 0.000 0.782 42 E CB 1.006 30.689 29.700 -0.029 0.000 1.229 42 E HN -0.274 nan 8.360 nan 0.000 0.439 43 P HA -0.026 nan 4.420 nan 0.000 0.261 43 P C 0.114 177.352 177.300 -0.103 0.000 1.173 43 P CA 0.330 63.397 63.100 -0.056 0.000 0.760 43 P CB 0.476 32.159 31.700 -0.028 0.000 0.783 44 L N 2.499 123.658 121.223 -0.107 0.000 2.354 44 L HA 0.040 4.376 4.340 -0.006 0.000 0.212 44 L C 0.649 177.473 176.870 -0.075 0.000 1.091 44 L CA 0.186 54.921 54.840 -0.175 0.000 0.828 44 L CB -0.054 41.914 42.059 -0.151 0.000 0.973 44 L HN 0.134 nan 8.230 nan 0.000 0.461 45 V N 1.561 121.462 119.914 -0.022 0.000 2.493 45 V HA 0.155 4.272 4.120 -0.006 0.000 0.292 45 V C 1.306 177.410 176.094 0.018 0.000 1.016 45 V CA 1.283 63.591 62.300 0.014 0.000 1.097 45 V CB 0.108 31.947 31.823 0.027 0.000 0.947 45 V HN 0.655 nan 8.190 nan 0.000 0.479 46 G N 3.915 112.735 108.800 0.034 0.000 2.175 46 G HA2 -0.183 3.773 3.960 -0.006 0.000 0.244 46 G HA3 -0.183 3.773 3.960 -0.006 0.000 0.244 46 G C 0.235 175.164 174.900 0.049 0.000 0.982 46 G CA -0.169 44.955 45.100 0.039 0.000 0.641 46 G HN 0.529 nan 8.290 nan 0.000 0.527 47 K N 0.172 120.604 120.400 0.053 0.000 2.095 47 K HA 0.645 4.961 4.320 -0.006 0.000 0.252 47 K C 0.725 177.392 176.600 0.112 0.000 0.977 47 K CA -0.677 55.672 56.287 0.104 0.000 0.900 47 K CB 1.408 34.008 32.500 0.166 0.000 1.060 47 K HN 0.236 nan 8.250 nan 0.000 0.449 48 L N 2.895 124.188 121.223 0.117 0.000 2.371 48 L HA 0.184 4.521 4.340 -0.006 0.000 0.272 48 L C 1.958 178.887 176.870 0.098 0.000 1.124 48 L CA -0.271 54.616 54.840 0.078 0.000 0.816 48 L CB 0.376 42.460 42.059 0.041 0.000 1.129 48 L HN 0.554 nan 8.230 nan 0.000 0.448 49 I N 1.620 122.205 120.570 0.025 0.000 2.151 49 I HA -0.301 3.866 4.170 -0.006 0.000 0.243 49 I C 2.461 178.638 176.117 0.100 0.000 1.080 49 I CA 1.498 62.805 61.300 0.012 0.000 1.339 49 I CB -0.262 37.620 38.000 -0.196 0.000 1.039 49 I HN 0.817 nan 8.210 nan 0.000 0.409 50 E N 0.985 121.202 120.200 0.028 0.000 2.418 50 E HA -0.225 4.121 4.350 -0.006 0.000 0.197 50 E C 1.581 178.158 176.600 -0.038 0.000 1.026 50 E CA 0.862 57.270 56.400 0.013 0.000 0.862 50 E CB -0.347 29.350 29.700 -0.005 0.000 0.799 50 E HN 0.610 nan 8.360 nan 0.000 0.518 51 Q N -0.280 119.465 119.800 -0.091 0.000 2.436 51 Q HA -0.048 4.289 4.340 -0.006 0.000 0.209 51 Q C 0.926 176.578 176.000 -0.581 0.000 0.965 51 Q CA 0.833 56.447 55.803 -0.316 0.000 0.910 51 Q CB 0.151 28.664 28.738 -0.375 0.000 0.980 51 Q HN 0.618 nan 8.270 nan 0.000 0.491 52 H N -2.697 116.335 119.070 -0.064 0.000 3.643 52 H HA 0.233 4.785 4.556 -0.007 0.000 0.256 52 H C -0.319 174.756 175.328 -0.421 0.000 1.107 52 H CA 0.152 56.066 56.048 -0.224 0.000 1.175 52 H CB 0.934 30.520 29.762 -0.294 0.000 1.519 52 H HN -0.013 nan 8.280 nan 0.000 0.565 53 F N 1.867 121.882 119.950 0.108 0.000 2.601 53 F HA 0.321 4.844 4.527 -0.005 0.000 0.309 53 F C -0.279 175.537 175.800 0.026 0.000 1.089 53 F CA -1.020 57.023 58.000 0.073 0.000 0.940 53 F CB 2.060 41.040 39.000 -0.034 0.000 1.273 53 F HN -0.134 nan 8.300 nan 0.000 0.450 54 Q N 1.755 121.695 119.800 0.233 0.000 2.348 54 Q HA 0.748 5.085 4.340 -0.006 0.000 0.271 54 Q C -1.369 174.696 176.000 0.108 0.000 1.067 54 Q CA -0.935 54.945 55.803 0.128 0.000 0.839 54 Q CB 2.810 31.596 28.738 0.080 0.000 1.354 54 Q HN 0.662 nan 8.270 nan 0.000 0.447 55 I N 2.823 123.429 120.570 0.059 0.000 2.312 55 I HA 0.118 4.285 4.170 -0.006 0.000 0.291 55 I C 0.239 176.372 176.117 0.027 0.000 1.031 55 I CA -0.572 60.754 61.300 0.044 0.000 1.293 55 I CB 0.700 38.736 38.000 0.061 0.000 1.403 55 I HN 0.661 nan 8.210 nan 0.000 0.484 56 N N 5.613 124.327 118.700 0.023 0.000 2.387 56 N HA 0.123 4.859 4.740 -0.006 0.000 0.176 56 N C 0.133 175.619 175.510 -0.040 0.000 1.022 56 N CA 0.705 53.755 53.050 -0.001 0.000 0.883 56 N CB 0.316 38.809 38.487 0.010 0.000 1.019 56 N HN 0.541 nan 8.380 nan 0.000 0.435 57 R N -0.164 120.296 120.500 -0.066 0.000 2.626 57 R HA 0.376 4.712 4.340 -0.006 0.000 0.274 57 R C -2.661 173.446 176.300 -0.322 0.000 1.031 57 R CA -1.464 54.547 56.100 -0.149 0.000 0.898 57 R CB 2.862 33.090 30.300 -0.120 0.000 1.222 57 R HN -0.011 nan 8.270 nan 0.000 0.455 58 P HA 0.047 nan 4.420 nan 0.000 0.274 58 P C -0.986 176.203 177.300 -0.185 0.000 1.260 58 P CA -0.333 62.583 63.100 -0.306 0.000 0.793 58 P CB 0.664 32.151 31.700 -0.356 0.000 1.048 59 K N 0.956 121.287 120.400 -0.116 0.000 2.111 59 K HA 0.367 4.683 4.320 -0.006 0.000 0.249 59 K C 0.053 176.626 176.600 -0.046 0.000 1.157 59 K CA 0.010 56.257 56.287 -0.066 0.000 1.048 59 K CB -0.627 31.843 32.500 -0.051 0.000 1.498 59 K HN 0.420 nan 8.250 nan 0.000 0.344 60 I N 1.851 122.403 120.570 -0.030 0.000 2.934 60 I HA 0.269 4.436 4.170 -0.006 0.000 0.306 60 I C -1.075 175.057 176.117 0.024 0.000 1.110 60 I CA -1.446 59.855 61.300 0.002 0.000 1.019 60 I CB 1.594 39.609 38.000 0.025 0.000 1.227 60 I HN 0.221 nan 8.210 nan 0.000 0.434 61 L N 5.264 126.505 121.223 0.031 0.000 2.439 61 L HA 0.268 4.604 4.340 -0.006 0.000 0.269 61 L C -0.141 176.754 176.870 0.043 0.000 1.179 61 L CA 0.325 55.184 54.840 0.032 0.000 0.828 61 L CB 0.614 42.691 42.059 0.030 0.000 1.106 61 L HN 0.315 nan 8.230 nan 0.000 0.467 62 I N 3.694 124.279 120.570 0.024 0.000 2.573 62 I HA 0.033 4.200 4.170 -0.006 0.000 0.295 62 I C -0.497 175.637 176.117 0.028 0.000 1.141 62 I CA 0.531 61.830 61.300 -0.001 0.000 1.364 62 I CB -0.443 37.536 38.000 -0.035 0.000 1.447 62 I HN 0.532 nan 8.210 nan 0.000 0.571 63 D N 4.706 125.145 120.400 0.066 0.000 2.861 63 D HA 0.096 4.733 4.640 -0.006 0.000 0.216 63 D C 0.302 176.705 176.300 0.172 0.000 1.323 63 D CA -0.604 53.467 54.000 0.117 0.000 0.917 63 D CB 0.906 41.755 40.800 0.082 0.000 1.582 63 D HN 0.220 nan 8.370 nan 0.000 0.576 64 F N 2.932 122.942 119.950 0.099 0.000 2.091 64 F HA -0.188 4.344 4.527 0.009 0.000 0.299 64 F C 1.573 177.335 175.800 -0.063 0.000 1.103 64 F CA 1.877 59.930 58.000 0.088 0.000 1.228 64 F CB 0.202 39.240 39.000 0.064 0.000 0.984 64 F HN 0.435 nan 8.300 nan 0.000 0.477 65 D N 0.320 120.830 120.400 0.183 0.000 2.078 65 D HA -0.187 4.449 4.640 -0.006 0.000 0.193 65 D C 2.404 178.679 176.300 -0.042 0.000 0.990 65 D CA 1.626 55.649 54.000 0.039 0.000 0.827 65 D CB -0.853 39.996 40.800 0.082 0.000 0.975 65 D HN 0.374 nan 8.370 nan 0.000 0.451 66 A N 0.797 123.624 122.820 0.012 0.000 1.892 66 A HA -0.193 4.123 4.320 -0.006 0.000 0.218 66 A C 2.436 180.033 177.584 0.021 0.000 1.188 66 A CA 1.276 53.326 52.037 0.020 0.000 0.631 66 A CB -0.865 18.163 19.000 0.047 0.000 0.822 66 A HN 0.230 nan 8.150 nan 0.000 0.447 67 I N 0.571 121.138 120.570 -0.004 0.000 2.226 67 I HA -0.241 3.925 4.170 -0.006 0.000 0.245 67 I C 2.799 178.833 176.117 -0.139 0.000 1.100 67 I CA 1.538 62.831 61.300 -0.011 0.000 1.374 67 I CB -0.199 37.725 38.000 -0.126 0.000 1.057 67 I HN 0.508 nan 8.210 nan 0.000 0.413 68 S N 0.482 115.979 115.700 -0.339 0.000 2.469 68 S HA -0.167 4.300 4.470 -0.006 0.000 0.238 68 S C 1.663 176.156 174.600 -0.178 0.000 0.998 68 S CA 0.946 58.874 58.200 -0.452 0.000 0.957 68 S CB -0.377 62.269 63.200 -0.923 0.000 0.764 68 S HN 0.428 nan 8.310 nan 0.000 0.514 69 K N 0.387 120.739 120.400 -0.080 0.000 2.410 69 K HA 0.259 4.575 4.320 -0.006 0.000 0.200 69 K C 0.230 176.853 176.600 0.038 0.000 1.023 69 K CA -0.003 56.278 56.287 -0.010 0.000 1.149 69 K CB 0.369 32.865 32.500 -0.005 0.000 0.859 69 K HN 0.282 nan 8.250 nan 0.000 0.514 70 Q N 0.704 120.556 119.800 0.086 0.000 2.656 70 Q HA 0.127 4.464 4.340 -0.006 0.000 0.389 70 Q C -2.153 173.963 176.000 0.194 0.000 0.883 70 Q CA -1.300 54.593 55.803 0.150 0.000 1.056 70 Q CB 1.292 30.166 28.738 0.226 0.000 1.391 70 Q HN 0.131 nan 8.270 nan 0.000 0.399 71 P HA -0.042 nan 4.420 nan 0.000 0.229 71 P C 0.578 177.937 177.300 0.099 0.000 1.160 71 P CA 0.682 63.836 63.100 0.090 0.000 0.777 71 P CB 0.374 32.110 31.700 0.060 0.000 0.814 72 R N -0.740 119.817 120.500 0.094 0.000 2.397 72 R HA 0.403 4.739 4.340 -0.006 0.000 0.241 72 R C 0.716 177.066 176.300 0.085 0.000 0.914 72 R CA -0.256 55.889 56.100 0.075 0.000 1.071 72 R CB 0.501 30.828 30.300 0.046 0.000 1.116 72 R HN 0.066 nan 8.270 nan 0.000 0.524 73 A N 1.338 124.230 122.820 0.120 0.000 2.354 73 A HA 0.284 4.600 4.320 -0.006 0.000 0.269 73 A C -0.435 177.228 177.584 0.131 0.000 1.109 73 A CA -0.505 51.556 52.037 0.039 0.000 0.800 73 A CB 0.412 19.325 19.000 -0.146 0.000 1.045 73 A HN 0.188 nan 8.150 nan 0.000 0.489 74 L N 2.607 123.864 121.223 0.056 0.000 2.369 74 L HA 0.437 4.774 4.340 -0.006 0.000 0.279 74 L C -0.829 176.087 176.870 0.077 0.000 1.108 74 L CA 0.315 55.235 54.840 0.134 0.000 0.852 74 L CB -0.522 41.592 42.059 0.092 0.000 1.169 74 L HN 0.539 nan 8.230 nan 0.000 0.452 75 F N 5.616 125.644 119.950 0.129 0.000 2.396 75 F HA 0.419 4.945 4.527 -0.001 0.000 0.343 75 F C 0.260 176.146 175.800 0.142 0.000 1.104 75 F CA -0.543 57.513 58.000 0.093 0.000 1.161 75 F CB 0.976 39.993 39.000 0.029 0.000 1.146 75 F HN 0.206 nan 8.300 nan 0.000 0.522 76 I N 5.330 126.000 120.570 0.166 0.000 2.382 76 I HA 0.333 4.499 4.170 -0.006 0.000 0.286 76 I C -0.685 175.499 176.117 0.113 0.000 1.002 76 I CA -0.730 60.666 61.300 0.159 0.000 1.135 76 I CB 0.925 38.965 38.000 0.066 0.000 1.288 76 I HN 0.348 nan 8.210 nan 0.000 0.448 77 L N 5.302 126.612 121.223 0.145 0.000 2.334 77 L HA 0.485 4.822 4.340 -0.006 0.000 0.273 77 L C 0.212 177.232 176.870 0.250 0.000 1.013 77 L CA -0.370 54.536 54.840 0.111 0.000 0.816 77 L CB 1.675 43.679 42.059 -0.091 0.000 1.278 77 L HN 0.564 nan 8.230 nan 0.000 0.431 78 E N 2.237 122.597 120.200 0.267 0.000 2.145 78 E HA 0.251 4.597 4.350 -0.006 0.000 0.270 78 E C -1.256 175.587 176.600 0.406 0.000 0.906 78 E CA -0.513 56.061 56.400 0.290 0.000 0.761 78 E CB 0.871 30.677 29.700 0.176 0.000 1.116 78 E HN 0.482 nan 8.360 nan 0.000 0.408 79 F N 6.309 126.411 119.950 0.253 0.000 2.494 79 F HA 0.053 4.578 4.527 -0.005 0.000 0.369 79 F C 1.074 176.866 175.800 -0.014 0.000 1.098 79 F CA -0.547 57.475 58.000 0.036 0.000 1.154 79 F CB 0.603 39.678 39.000 0.125 0.000 1.103 79 F HN 0.630 nan 8.300 nan 0.000 0.549 80 L N 5.300 126.625 121.223 0.171 0.000 2.131 80 L HA -0.272 4.065 4.340 -0.006 0.000 0.210 80 L C 2.606 179.463 176.870 -0.023 0.000 1.092 80 L CA 1.031 55.899 54.840 0.047 0.000 0.759 80 L CB -0.836 41.225 42.059 0.005 0.000 0.903 80 L HN 0.745 nan 8.230 nan 0.000 0.435 81 H N 1.949 120.891 119.070 -0.214 0.000 2.319 81 H HA -0.202 4.350 4.556 -0.006 0.000 0.297 81 H C 1.393 176.616 175.328 -0.176 0.000 1.097 81 H CA 2.240 58.132 56.048 -0.261 0.000 1.285 81 H CB 0.263 29.738 29.762 -0.479 0.000 1.368 81 H HN 0.523 nan 8.280 nan 0.000 0.495 82 N N -1.548 116.905 118.700 -0.412 0.000 2.118 82 N HA 0.109 4.846 4.740 -0.006 0.000 0.226 82 N C 1.230 176.674 175.510 -0.109 0.000 1.305 82 N CA 0.766 53.592 53.050 -0.373 0.000 0.890 82 N CB 0.554 38.806 38.487 -0.390 0.000 1.118 82 N HN 0.479 nan 8.380 nan 0.000 0.511 83 G N 0.926 109.720 108.800 -0.011 0.000 2.157 83 G HA2 -0.318 3.639 3.960 -0.006 0.000 0.248 83 G HA3 -0.318 3.639 3.960 -0.006 0.000 0.248 83 G C -0.099 174.877 174.900 0.126 0.000 0.979 83 G CA 0.268 45.402 45.100 0.057 0.000 0.650 83 G HN 0.524 nan 8.290 nan 0.000 0.529 84 M N 1.419 121.133 119.600 0.189 0.000 2.269 84 M HA 0.259 4.736 4.480 -0.006 0.000 0.350 84 M C 0.274 176.745 176.300 0.285 0.000 1.429 84 M CA 0.478 55.928 55.300 0.250 0.000 1.063 84 M CB 0.264 33.063 32.600 0.331 0.000 1.841 84 M HN 0.253 nan 8.290 nan 0.000 0.455 85 Q N 6.092 126.034 119.800 0.237 0.000 2.331 85 Q HA 0.430 4.766 4.340 -0.006 0.000 0.257 85 Q C -1.399 174.761 176.000 0.267 0.000 0.957 85 Q CA -0.333 55.608 55.803 0.229 0.000 0.923 85 Q CB 1.418 30.244 28.738 0.147 0.000 1.212 85 Q HN 0.732 nan 8.270 nan 0.000 0.443 86 L N 3.120 124.536 121.223 0.320 0.000 2.296 86 L HA 0.475 4.811 4.340 -0.006 0.000 0.286 86 L C -0.114 177.019 176.870 0.438 0.000 1.023 86 L CA -0.456 54.590 54.840 0.343 0.000 0.812 86 L CB 1.110 43.447 42.059 0.464 0.000 1.223 86 L HN 0.285 nan 8.230 nan 0.000 0.421 87 K N 2.207 122.796 120.400 0.316 0.000 2.270 87 K HA 0.895 5.211 4.320 -0.006 0.000 0.255 87 K C -0.229 176.488 176.600 0.196 0.000 0.936 87 K CA -0.752 55.730 56.287 0.325 0.000 0.809 87 K CB 2.494 35.161 32.500 0.279 0.000 1.131 87 K HN 0.780 nan 8.250 nan 0.000 0.427 88 G N 0.833 109.800 108.800 0.279 0.000 2.313 88 G HA2 0.010 3.966 3.960 -0.006 0.000 0.296 88 G HA3 0.010 3.966 3.960 -0.006 0.000 0.296 88 G C -1.871 173.180 174.900 0.250 0.000 1.356 88 G CA -0.874 44.277 45.100 0.085 0.000 0.833 88 G HN 0.501 nan 8.290 nan 0.000 0.552 89 Q N -0.119 119.717 119.800 0.059 0.000 2.327 89 Q HA 0.487 4.823 4.340 -0.006 0.000 0.254 89 Q C -0.222 175.804 176.000 0.043 0.000 0.952 89 Q CA -0.235 55.615 55.803 0.079 0.000 0.884 89 Q CB 0.529 29.245 28.738 -0.037 0.000 1.224 89 Q HN 0.382 nan 8.270 nan 0.000 0.422 90 M N 4.743 124.330 119.600 -0.022 0.000 2.063 90 M HA 0.276 4.752 4.480 -0.006 0.000 0.348 90 M C -0.704 175.510 176.300 -0.144 0.000 1.180 90 M CA -0.003 55.168 55.300 -0.215 0.000 1.059 90 M CB 0.852 33.027 32.600 -0.709 0.000 1.544 90 M HN 0.725 nan 8.290 nan 0.000 0.447 91 M N 4.524 124.055 119.600 -0.114 0.000 2.066 91 M HA 0.256 4.732 4.480 -0.006 0.000 0.340 91 M C -1.510 174.786 176.300 -0.007 0.000 1.053 91 M CA -0.615 54.646 55.300 -0.065 0.000 0.983 91 M CB 1.140 33.674 32.600 -0.109 0.000 1.520 91 M HN 0.546 nan 8.290 nan 0.000 0.428 92 Y N 3.827 124.029 120.300 -0.163 0.000 2.319 92 Y HA 0.264 4.804 4.550 -0.016 0.000 0.328 92 Y C -0.826 175.030 175.900 -0.073 0.000 1.133 92 Y CA -0.010 57.983 58.100 -0.178 0.000 1.265 92 Y CB 0.874 39.216 38.460 -0.197 0.000 1.218 92 Y HN 0.642 nan 8.280 nan 0.000 0.508 93 Q N 8.700 128.392 119.800 -0.180 0.000 2.607 93 Q HA 0.353 4.690 4.340 -0.006 0.000 0.247 93 Q C -2.011 173.723 176.000 -0.444 0.000 1.033 93 Q CA -2.221 53.428 55.803 -0.257 0.000 0.769 93 Q CB 1.208 29.949 28.738 0.004 0.000 1.169 93 Q HN 0.417 nan 8.270 nan 0.000 0.508 94 P HA -0.253 nan 4.420 nan 0.000 0.216 94 P C 0.395 177.583 177.300 -0.187 0.000 1.150 94 P CA 1.406 64.153 63.100 -0.589 0.000 0.837 94 P CB 0.346 31.763 31.700 -0.472 0.000 0.786 95 E N 0.423 120.534 120.200 -0.148 0.000 2.274 95 E HA -0.138 4.208 4.350 -0.006 0.000 0.194 95 E C 1.342 177.923 176.600 -0.031 0.000 0.996 95 E CA 0.863 57.222 56.400 -0.068 0.000 0.840 95 E CB -0.437 29.226 29.700 -0.061 0.000 0.772 95 E HN 0.314 nan 8.360 nan 0.000 0.491 96 E N 0.378 120.565 120.200 -0.021 0.000 2.447 96 E HA 0.052 4.398 4.350 -0.006 0.000 0.204 96 E C -0.404 176.219 176.600 0.037 0.000 0.977 96 E CA 0.134 56.544 56.400 0.017 0.000 0.950 96 E CB 0.570 30.297 29.700 0.045 0.000 0.975 96 E HN 0.200 nan 8.360 nan 0.000 0.496 97 E N -0.453 119.791 120.200 0.074 0.000 2.759 97 E HA -0.154 4.193 4.350 -0.006 0.000 0.280 97 E C -0.782 175.927 176.600 0.182 0.000 1.009 97 E CA 0.471 56.951 56.400 0.134 0.000 0.849 97 E CB -1.854 27.850 29.700 0.006 0.000 1.415 97 E HN 0.204 nan 8.360 nan 0.000 0.412 98 V N -2.567 117.500 119.914 0.256 0.000 2.962 98 V HA 0.780 4.896 4.120 -0.006 0.000 0.313 98 V C -0.024 176.105 176.094 0.058 0.000 1.099 98 V CA -1.088 61.309 62.300 0.161 0.000 0.971 98 V CB 2.296 34.060 31.823 -0.099 0.000 1.028 98 V HN 0.149 nan 8.190 nan 0.000 0.430 99 I N 2.672 122.994 120.570 -0.413 0.000 2.412 99 I HA 0.494 4.660 4.170 -0.006 0.000 0.296 99 I C -0.979 174.745 176.117 -0.655 0.000 0.987 99 I CA -0.303 60.621 61.300 -0.627 0.000 1.180 99 I CB 1.816 39.151 38.000 -1.109 0.000 1.340 99 I HN 0.552 nan 8.210 nan 0.000 0.455 100 F N 5.720 125.465 119.950 -0.341 0.000 2.405 100 F HA 0.292 4.813 4.527 -0.010 0.000 0.355 100 F C -0.096 175.546 175.800 -0.263 0.000 1.121 100 F CA -0.382 57.459 58.000 -0.265 0.000 1.112 100 F CB 1.009 39.843 39.000 -0.275 0.000 1.126 100 F HN 0.253 nan 8.300 nan 0.000 0.481 101 F N 5.885 125.623 119.950 -0.353 0.000 2.375 101 F HA 0.391 4.912 4.527 -0.009 0.000 0.362 101 F C -0.375 175.247 175.800 -0.298 0.000 1.129 101 F CA -1.161 56.561 58.000 -0.462 0.000 1.154 101 F CB 0.380 38.838 39.000 -0.903 0.000 1.205 101 F HN 0.298 nan 8.300 nan 0.000 0.513 102 L N 7.284 128.105 121.223 -0.669 0.000 2.934 102 L HA 0.320 4.656 4.340 -0.006 0.000 0.233 102 L C 1.041 177.496 176.870 -0.691 0.000 1.358 102 L CA -0.453 53.938 54.840 -0.748 0.000 1.233 102 L CB -0.813 40.554 42.059 -1.154 0.000 1.594 102 L HN 0.743 nan 8.230 nan 0.000 0.439 103 G N -0.475 107.658 108.800 -1.112 0.000 2.507 103 G HA2 0.468 4.424 3.960 -0.006 0.000 0.271 103 G HA3 0.468 4.424 3.960 -0.006 0.000 0.271 103 G C -0.487 174.319 174.900 -0.157 0.000 1.189 103 G CA -0.126 44.434 45.100 -0.900 0.000 0.859 103 G HN 0.251 nan 8.290 nan 0.000 0.542 104 S N 1.279 116.935 115.700 -0.074 0.000 2.536 104 S HA 0.648 5.114 4.470 -0.006 0.000 0.287 104 S C -2.648 171.844 174.600 -0.180 0.000 1.101 104 S CA -0.790 57.328 58.200 -0.137 0.000 0.950 104 S CB 2.726 65.905 63.200 -0.035 0.000 1.056 104 S HN 0.553 nan 8.310 nan 0.000 0.481 105 P HA 0.088 nan 4.420 nan 0.000 0.275 105 P C -0.581 176.705 177.300 -0.023 0.000 1.227 105 P CA -0.480 62.502 63.100 -0.197 0.000 0.781 105 P CB 0.548 32.022 31.700 -0.377 0.000 0.906 106 W N 4.801 126.075 121.300 -0.044 0.000 2.251 106 W HA 0.121 4.777 4.660 -0.007 0.000 0.327 106 W C -0.773 175.737 176.519 -0.015 0.000 1.361 106 W CA 0.097 57.432 57.345 -0.015 0.000 1.234 106 W CB 0.513 29.984 29.460 0.018 0.000 1.212 106 W HN 0.215 nan 8.180 nan 0.000 0.557 107 I N 6.279 126.672 120.570 -0.295 0.000 2.331 107 I HA 0.150 4.317 4.170 -0.006 0.000 0.292 107 I C 0.794 176.881 176.117 -0.050 0.000 0.998 107 I CA -0.133 61.085 61.300 -0.138 0.000 1.267 107 I CB 0.839 38.730 38.000 -0.181 0.000 1.386 107 I HN 0.267 nan 8.210 nan 0.000 0.476 108 T N 0.884 115.472 114.554 0.058 0.000 2.883 108 T HA 0.378 4.724 4.350 -0.006 0.000 0.284 108 T C 0.755 175.485 174.700 0.050 0.000 1.041 108 T CA -0.686 61.466 62.100 0.087 0.000 1.007 108 T CB 1.780 70.730 68.868 0.136 0.000 1.220 108 T HN 0.458 nan 8.240 nan 0.000 0.552 109 D N 0.523 120.953 120.400 0.050 0.000 2.178 109 D HA -0.066 4.570 4.640 -0.006 0.000 0.201 109 D C 1.769 178.091 176.300 0.038 0.000 0.980 109 D CA 1.289 55.311 54.000 0.036 0.000 0.842 109 D CB -0.456 40.364 40.800 0.034 0.000 0.948 109 D HN 0.583 nan 8.370 nan 0.000 0.472 110 T N 0.459 115.040 114.554 0.046 0.000 3.067 110 T HA -0.019 4.327 4.350 -0.006 0.000 0.261 110 T C 0.681 175.412 174.700 0.050 0.000 1.110 110 T CA 0.378 62.504 62.100 0.043 0.000 1.113 110 T CB 0.016 68.909 68.868 0.042 0.000 0.917 110 T HN 0.065 nan 8.240 nan 0.000 0.499 111 T N 2.559 117.148 114.554 0.059 0.000 2.867 111 T HA 0.172 4.518 4.350 -0.006 0.000 0.297 111 T C 0.061 174.806 174.700 0.075 0.000 0.989 111 T CA 0.111 62.254 62.100 0.073 0.000 1.159 111 T CB 0.542 69.452 68.868 0.070 0.000 0.928 111 T HN 0.093 nan 8.240 nan 0.000 0.538 112 S N 3.127 118.881 115.700 0.091 0.000 2.449 112 S HA 0.483 4.950 4.470 -0.006 0.000 0.310 112 S C 0.359 175.040 174.600 0.136 0.000 1.096 112 S CA -0.940 57.316 58.200 0.094 0.000 1.095 112 S CB 0.311 63.557 63.200 0.078 0.000 1.007 112 S HN 0.642 nan 8.310 nan 0.000 0.474 113 L N 3.768 125.073 121.223 0.137 0.000 2.984 113 L HA 0.447 4.783 4.340 -0.006 0.000 0.246 113 L C 0.680 177.618 176.870 0.114 0.000 1.268 113 L CA -0.433 54.511 54.840 0.173 0.000 1.054 113 L CB -0.149 42.032 42.059 0.204 0.000 1.393 113 L HN 0.649 nan 8.230 nan 0.000 0.532 114 A N 1.024 123.899 122.820 0.092 0.000 2.310 114 A HA 0.668 4.984 4.320 -0.006 0.000 0.299 114 A C -2.185 175.434 177.584 0.058 0.000 1.147 114 A CA -1.286 50.789 52.037 0.062 0.000 0.818 114 A CB 0.079 19.110 19.000 0.050 0.000 1.096 114 A HN -0.023 nan 8.150 nan 0.000 0.495 115 P HA 0.142 nan 4.420 nan 0.000 0.268 115 P C -0.578 176.734 177.300 0.020 0.000 1.208 115 P CA 0.206 63.321 63.100 0.025 0.000 0.777 115 P CB 0.347 32.055 31.700 0.013 0.000 0.875 116 L N 1.177 122.401 121.223 0.002 0.000 2.395 116 L HA 0.407 4.743 4.340 -0.006 0.000 0.269 116 L C 1.660 178.526 176.870 -0.008 0.000 1.133 116 L CA -0.134 54.703 54.840 -0.005 0.000 0.812 116 L CB 0.422 42.455 42.059 -0.042 0.000 1.125 116 L HN 0.506 nan 8.230 nan 0.000 0.452 117 G N 1.737 110.536 108.800 -0.002 0.000 2.975 117 G HA2 0.280 4.236 3.960 -0.006 0.000 0.159 117 G HA3 0.280 4.236 3.960 -0.006 0.000 0.159 117 G C -0.155 174.740 174.900 -0.007 0.000 1.525 117 G CA -0.704 44.395 45.100 -0.002 0.000 1.075 117 G HN 0.534 nan 8.290 nan 0.000 0.574 118 I N 0.279 120.846 120.570 -0.004 0.000 2.692 118 I HA 0.317 4.483 4.170 -0.006 0.000 0.284 118 I C 0.318 176.430 176.117 -0.008 0.000 1.159 118 I CA 0.292 61.588 61.300 -0.006 0.000 1.423 118 I CB 0.233 38.231 38.000 -0.003 0.000 1.380 118 I HN 0.586 nan 8.210 nan 0.000 0.580 119 K N 0.000 120.393 120.400 -0.011 0.000 2.780 119 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 119 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 119 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 119 K HN 0.000 nan 8.250 nan 0.000 0.543