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 2qow_1_N DATA FIRST_RESID 1 DATA SEQUENCE AKQSMKAREV KRVALADKYF AKRAELKAII SDVNAXXXXR WNAVLKLQTL DATA SEQUENCE PRDSSPSRQR NRCRQTGRPH GFLRKFGLSR IKVREAAMRG EIPGLKKASW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.576 177.584 -0.013 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.007 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 K N -0.106 120.289 120.400 -0.009 0.000 5.829 2 K HA -0.188 4.132 4.320 -0.000 0.000 0.459 2 K C 0.544 177.137 176.600 -0.011 0.000 1.139 2 K CA 0.901 57.182 56.287 -0.010 0.000 1.349 2 K CB -0.691 31.801 32.500 -0.015 0.000 1.801 2 K HN 0.713 nan 8.250 nan 0.000 0.385 3 Q N 1.598 121.394 119.800 -0.008 0.000 2.224 3 Q HA -0.265 4.075 4.340 -0.000 0.000 0.213 3 Q C 1.948 177.942 176.000 -0.011 0.000 0.998 3 Q CA 2.898 58.697 55.803 -0.008 0.000 0.895 3 Q CB -0.103 28.631 28.738 -0.005 0.000 0.926 3 Q HN 0.730 nan 8.270 nan 0.000 0.417 4 S N -1.000 114.693 115.700 -0.012 0.000 2.365 4 S HA -0.245 4.225 4.470 -0.000 0.000 0.225 4 S C 1.916 176.505 174.600 -0.018 0.000 1.039 4 S CA 1.815 60.007 58.200 -0.014 0.000 1.033 4 S CB -0.449 62.743 63.200 -0.014 0.000 0.887 4 S HN 0.494 nan 8.310 nan 0.000 0.447 5 M N 0.456 120.043 119.600 -0.021 0.000 2.447 5 M HA 0.144 4.624 4.480 -0.000 0.000 0.264 5 M C 1.950 178.234 176.300 -0.027 0.000 1.095 5 M CA 0.523 55.806 55.300 -0.028 0.000 1.125 5 M CB -0.172 32.408 32.600 -0.033 0.000 1.389 5 M HN 0.189 nan 8.290 nan 0.000 0.459 6 K N 0.551 120.939 120.400 -0.021 0.000 2.228 6 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 6 K C 1.684 178.273 176.600 -0.018 0.000 1.045 6 K CA 1.650 57.927 56.287 -0.017 0.000 0.931 6 K CB -0.279 32.215 32.500 -0.010 0.000 0.727 6 K HN 0.367 nan 8.250 nan 0.000 0.458 7 A N 0.199 123.008 122.820 -0.019 0.000 2.140 7 A HA 0.055 4.375 4.320 -0.000 0.000 0.209 7 A C 2.016 179.584 177.584 -0.026 0.000 1.181 7 A CA -0.037 51.988 52.037 -0.020 0.000 0.824 7 A CB 0.030 19.020 19.000 -0.016 0.000 0.879 7 A HN 0.105 nan 8.150 nan 0.000 0.480 8 R N 0.094 120.576 120.500 -0.030 0.000 2.171 8 R HA -0.235 4.105 4.340 -0.000 0.000 0.226 8 R C 2.104 178.378 176.300 -0.043 0.000 1.113 8 R CA 1.993 58.072 56.100 -0.037 0.000 0.887 8 R CB -0.563 29.713 30.300 -0.040 0.000 0.830 8 R HN 0.576 nan 8.270 nan 0.000 0.432 9 E N 0.374 120.544 120.200 -0.049 0.000 2.132 9 E HA -0.248 4.102 4.350 -0.000 0.000 0.218 9 E C 1.869 178.439 176.600 -0.050 0.000 1.058 9 E CA 2.557 58.922 56.400 -0.058 0.000 0.882 9 E CB -0.425 29.237 29.700 -0.064 0.000 0.774 9 E HN 0.214 nan 8.360 nan 0.000 0.467 10 V N 0.948 120.839 119.914 -0.039 0.000 2.250 10 V HA -0.378 3.742 4.120 -0.000 0.000 0.253 10 V C 2.383 178.459 176.094 -0.031 0.000 1.065 10 V CA 2.583 64.866 62.300 -0.029 0.000 1.039 10 V CB -0.803 31.008 31.823 -0.020 0.000 0.647 10 V HN 0.233 nan 8.190 nan 0.000 0.446 11 K N 0.460 120.839 120.400 -0.034 0.000 2.025 11 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 11 K C 2.189 178.761 176.600 -0.047 0.000 1.049 11 K CA 1.355 57.619 56.287 -0.037 0.000 0.933 11 K CB -0.585 31.891 32.500 -0.039 0.000 0.714 11 K HN 0.515 nan 8.250 nan 0.000 0.438 12 R N 0.734 121.201 120.500 -0.054 0.000 2.226 12 R HA -0.114 4.226 4.340 -0.000 0.000 0.246 12 R C 2.221 178.480 176.300 -0.068 0.000 1.161 12 R CA 1.139 57.200 56.100 -0.067 0.000 0.997 12 R CB -0.521 29.735 30.300 -0.073 0.000 0.870 12 R HN -0.015 nan 8.270 nan 0.000 0.465 13 V N 0.466 120.348 119.914 -0.054 0.000 2.436 13 V HA -0.041 4.079 4.120 -0.000 0.000 0.240 13 V C 2.456 178.538 176.094 -0.019 0.000 1.040 13 V CA 1.410 63.684 62.300 -0.043 0.000 1.052 13 V CB -0.624 31.178 31.823 -0.036 0.000 0.707 13 V HN 0.351 nan 8.190 nan 0.000 0.469 14 A N 0.969 123.780 122.820 -0.016 0.000 1.896 14 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 14 A C 2.161 179.751 177.584 0.009 0.000 1.206 14 A CA 2.618 54.654 52.037 -0.002 0.000 0.647 14 A CB -0.876 18.118 19.000 -0.010 0.000 0.828 14 A HN 0.543 nan 8.150 nan 0.000 0.455 15 L N -0.944 120.268 121.223 -0.018 0.000 1.963 15 L HA -0.289 4.051 4.340 -0.000 0.000 0.220 15 L C 3.019 179.938 176.870 0.083 0.000 1.076 15 L CA 1.795 56.616 54.840 -0.032 0.000 0.772 15 L CB -1.362 40.643 42.059 -0.090 0.000 0.892 15 L HN 0.415 nan 8.230 nan 0.000 0.435 16 A N 0.396 123.273 122.820 0.094 0.000 1.884 16 A HA -0.304 4.016 4.320 -0.000 0.000 0.219 16 A C 1.990 179.690 177.584 0.194 0.000 1.197 16 A CA 2.398 54.550 52.037 0.191 0.000 0.637 16 A CB -0.971 18.057 19.000 0.046 0.000 0.827 16 A HN 0.582 nan 8.150 nan 0.000 0.450 17 D N -0.310 120.156 120.400 0.111 0.000 2.203 17 D HA -0.190 4.450 4.640 -0.000 0.000 0.199 17 D C 1.834 178.202 176.300 0.114 0.000 0.997 17 D CA 1.867 55.923 54.000 0.094 0.000 0.863 17 D CB -0.159 40.675 40.800 0.058 0.000 0.928 17 D HN 0.699 nan 8.370 nan 0.000 0.458 18 K N -1.075 119.417 120.400 0.152 0.000 2.190 18 K HA 0.015 4.335 4.320 -0.000 0.000 0.202 18 K C 1.906 178.666 176.600 0.266 0.000 1.045 18 K CA 0.211 56.608 56.287 0.182 0.000 0.976 18 K CB 0.019 32.632 32.500 0.188 0.000 0.849 18 K HN 0.027 nan 8.250 nan 0.000 0.468 19 Y N 0.553 120.901 120.300 0.080 0.000 2.170 19 Y HA 0.071 4.621 4.550 -0.000 0.000 0.280 19 Y C 1.452 177.381 175.900 0.048 0.000 1.097 19 Y CA 0.227 58.366 58.100 0.066 0.000 1.087 19 Y CB -0.488 38.043 38.460 0.119 0.000 1.016 19 Y HN -0.154 nan 8.280 nan 0.000 0.485 20 F N 0.268 120.326 119.950 0.179 0.000 2.699 20 F HA 0.042 4.569 4.527 -0.000 0.000 0.299 20 F C 1.455 177.285 175.800 0.049 0.000 1.316 20 F CA 0.594 58.646 58.000 0.086 0.000 1.452 20 F CB -0.670 38.373 39.000 0.072 0.000 1.098 20 F HN 0.089 nan 8.300 nan 0.000 0.543 21 A N -0.540 122.356 122.820 0.127 0.000 1.993 21 A HA 0.138 4.458 4.320 -0.000 0.000 0.202 21 A C 1.957 179.550 177.584 0.015 0.000 1.461 21 A CA 0.103 52.187 52.037 0.079 0.000 0.824 21 A CB 0.255 19.303 19.000 0.080 0.000 1.024 21 A HN 0.260 nan 8.150 nan 0.000 0.507 22 K N -0.764 119.621 120.400 -0.025 0.000 2.355 22 K HA 0.246 4.566 4.320 -0.000 0.000 0.198 22 K C 1.275 177.810 176.600 -0.109 0.000 1.039 22 K CA 0.022 56.275 56.287 -0.056 0.000 1.075 22 K CB 0.623 33.092 32.500 -0.052 0.000 0.870 22 K HN 0.261 nan 8.250 nan 0.000 0.540 23 R N -0.470 119.930 120.500 -0.167 0.000 2.394 23 R HA 0.255 4.595 4.340 -0.000 0.000 0.220 23 R C 1.964 178.078 176.300 -0.310 0.000 0.887 23 R CA 0.431 56.384 56.100 -0.244 0.000 1.034 23 R CB 0.334 30.423 30.300 -0.351 0.000 1.179 23 R HN -0.001 nan 8.270 nan 0.000 0.561 24 A N 2.699 125.315 122.820 -0.340 0.000 1.883 24 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 24 A C 2.006 179.486 177.584 -0.173 0.000 1.186 24 A CA 1.747 53.529 52.037 -0.426 0.000 0.624 24 A CB -0.321 18.624 19.000 -0.091 0.000 0.822 24 A HN 0.351 nan 8.150 nan 0.000 0.444 25 E N 0.647 120.795 120.200 -0.087 0.000 2.147 25 E HA -0.294 4.056 4.350 -0.000 0.000 0.199 25 E C 1.984 178.553 176.600 -0.051 0.000 1.005 25 E CA 1.464 57.839 56.400 -0.041 0.000 0.810 25 E CB -1.195 28.487 29.700 -0.029 0.000 0.736 25 E HN 0.648 nan 8.360 nan 0.000 0.460 26 L N 1.974 123.146 121.223 -0.085 0.000 2.113 26 L HA -0.381 3.959 4.340 -0.000 0.000 0.221 26 L C 2.525 179.374 176.870 -0.035 0.000 1.084 26 L CA 3.144 57.943 54.840 -0.068 0.000 0.787 26 L CB -0.412 41.583 42.059 -0.107 0.000 0.893 26 L HN 0.214 nan 8.230 nan 0.000 0.440 27 K N 0.271 120.647 120.400 -0.040 0.000 1.972 27 K HA -0.228 4.092 4.320 -0.000 0.000 0.227 27 K C 1.983 178.593 176.600 0.016 0.000 1.046 27 K CA 1.728 58.013 56.287 -0.003 0.000 1.013 27 K CB -1.345 31.164 32.500 0.014 0.000 0.741 27 K HN 0.279 nan 8.250 nan 0.000 0.446 28 A N 1.534 124.364 122.820 0.016 0.000 1.958 28 A HA -0.130 4.190 4.320 -0.000 0.000 0.221 28 A C 1.820 179.413 177.584 0.015 0.000 1.178 28 A CA 1.875 53.923 52.037 0.018 0.000 0.642 28 A CB -1.106 17.903 19.000 0.016 0.000 0.816 28 A HN 0.425 nan 8.150 nan 0.000 0.453 29 I N -1.393 119.183 120.570 0.009 0.000 2.251 29 I HA -0.071 4.099 4.170 -0.000 0.000 0.153 29 I C 1.951 178.085 176.117 0.028 0.000 1.440 29 I CA 0.235 61.541 61.300 0.009 0.000 0.629 29 I CB -0.520 37.480 38.000 -0.000 0.000 1.865 29 I HN 0.173 nan 8.210 nan 0.000 1.084 30 I N 0.459 121.053 120.570 0.040 0.000 2.121 30 I HA -0.377 3.793 4.170 -0.000 0.000 0.243 30 I C 2.731 178.939 176.117 0.152 0.000 1.047 30 I CA 2.042 63.399 61.300 0.094 0.000 1.308 30 I CB -0.705 37.370 38.000 0.125 0.000 1.015 30 I HN 0.550 nan 8.210 nan 0.000 0.410 31 S N -0.933 114.831 115.700 0.108 0.000 2.440 31 S HA -0.208 4.262 4.470 -0.000 0.000 0.240 31 S C 1.213 175.881 174.600 0.112 0.000 1.014 31 S CA 1.894 60.158 58.200 0.106 0.000 0.980 31 S CB -0.273 62.952 63.200 0.040 0.000 0.775 31 S HN 0.538 nan 8.310 nan 0.000 0.499 32 D N -0.895 119.555 120.400 0.082 0.000 3.222 32 D HA 0.244 4.884 4.640 -0.000 0.000 0.190 32 D C -0.575 175.751 176.300 0.042 0.000 1.235 32 D CA -0.123 53.915 54.000 0.063 0.000 1.213 32 D CB 0.417 41.241 40.800 0.040 0.000 1.103 32 D HN -0.057 nan 8.370 nan 0.000 0.468 33 V N 2.564 122.489 119.914 0.017 0.000 2.223 33 V HA 0.343 4.463 4.120 -0.000 0.000 0.249 33 V C 0.268 176.351 176.094 -0.019 0.000 1.233 33 V CA 0.197 62.493 62.300 -0.007 0.000 1.131 33 V CB -0.115 31.704 31.823 -0.007 0.000 1.298 33 V HN 0.469 nan 8.190 nan 0.000 0.498 34 N N 1.630 120.310 118.700 -0.034 0.000 1.900 34 N HA 0.430 5.170 4.740 -0.000 0.000 0.227 34 N C -0.109 175.350 175.510 -0.085 0.000 1.411 34 N CA 0.662 53.687 53.050 -0.041 0.000 0.780 34 N CB 0.969 39.447 38.487 -0.015 0.000 1.082 34 N HN 0.652 nan 8.380 nan 0.000 0.505 41 W N 5.563 126.859 121.300 -0.007 0.000 2.861 41 W HA 0.082 4.742 4.660 -0.000 0.000 0.302 41 W C 0.095 176.610 176.519 -0.007 0.000 1.068 41 W CA -0.650 56.691 57.345 -0.008 0.000 1.161 41 W CB 1.205 30.658 29.460 -0.011 0.000 0.981 41 W HN 0.739 nan 8.180 nan 0.000 0.322 42 N N 2.374 121.150 118.700 0.126 0.000 2.289 42 N HA -0.144 4.596 4.740 -0.000 0.000 0.184 42 N C 1.497 176.853 175.510 -0.257 0.000 1.016 42 N CA 1.874 54.887 53.050 -0.061 0.000 0.872 42 N CB 0.259 38.721 38.487 -0.042 0.000 0.973 42 N HN 0.422 nan 8.380 nan 0.000 0.433 43 A N 0.109 122.552 122.820 -0.629 0.000 2.264 43 A HA 0.128 4.448 4.320 -0.000 0.000 0.207 43 A C 1.662 178.970 177.584 -0.460 0.000 1.196 43 A CA 0.602 52.226 52.037 -0.688 0.000 0.778 43 A CB 0.003 18.294 19.000 -1.182 0.000 0.779 43 A HN 0.243 nan 8.150 nan 0.000 0.483 44 V N -2.019 117.724 119.914 -0.286 0.000 3.350 44 V HA 0.115 4.235 4.120 -0.000 0.000 0.246 44 V C 1.760 177.818 176.094 -0.060 0.000 1.363 44 V CA 0.144 62.373 62.300 -0.118 0.000 1.162 44 V CB -0.369 31.460 31.823 0.010 0.000 0.947 44 V HN 0.469 nan 8.190 nan 0.000 0.454 45 L N 0.542 121.741 121.223 -0.040 0.000 2.642 45 L HA -0.034 4.306 4.340 -0.000 0.000 0.236 45 L C 2.233 179.087 176.870 -0.027 0.000 1.169 45 L CA 0.915 55.746 54.840 -0.014 0.000 0.851 45 L CB -0.142 41.921 42.059 0.007 0.000 0.968 45 L HN 0.279 nan 8.230 nan 0.000 0.453 46 K N -0.760 119.607 120.400 -0.054 0.000 2.141 46 K HA -0.007 4.313 4.320 -0.000 0.000 0.202 46 K C 1.840 178.419 176.600 -0.035 0.000 1.045 46 K CA 0.554 56.813 56.287 -0.047 0.000 0.971 46 K CB -0.408 32.049 32.500 -0.071 0.000 0.795 46 K HN 0.141 nan 8.250 nan 0.000 0.459 47 L N 2.553 123.747 121.223 -0.048 0.000 2.081 47 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 47 L C 2.420 179.273 176.870 -0.028 0.000 1.080 47 L CA 1.818 56.633 54.840 -0.040 0.000 0.754 47 L CB -0.635 41.389 42.059 -0.057 0.000 0.893 47 L HN 0.270 nan 8.230 nan 0.000 0.433 48 Q N -0.944 118.837 119.800 -0.032 0.000 2.268 48 Q HA -0.166 4.174 4.340 -0.000 0.000 0.210 48 Q C 0.519 176.535 176.000 0.028 0.000 0.988 48 Q CA 1.894 57.681 55.803 -0.027 0.000 0.883 48 Q CB -1.595 27.134 28.738 -0.014 0.000 0.911 48 Q HN 0.432 nan 8.270 nan 0.000 0.430 49 T N 1.405 115.977 114.554 0.031 0.000 3.185 49 T HA 0.463 4.813 4.350 -0.000 0.000 0.287 49 T C 0.544 175.280 174.700 0.061 0.000 1.051 49 T CA 0.170 62.301 62.100 0.052 0.000 1.051 49 T CB 0.029 68.916 68.868 0.032 0.000 1.034 49 T HN 0.540 nan 8.240 nan 0.000 0.685 50 L N 1.140 122.424 121.223 0.100 0.000 2.598 50 L HA 0.345 4.685 4.340 -0.000 0.000 0.284 50 L C -1.128 175.831 176.870 0.149 0.000 1.073 50 L CA -0.610 54.300 54.840 0.116 0.000 1.361 50 L CB -0.705 41.434 42.059 0.134 0.000 2.544 50 L HN 0.191 nan 8.230 nan 0.000 0.561 51 P HA 0.020 nan 4.420 nan 0.000 0.216 51 P C 0.942 178.319 177.300 0.129 0.000 1.156 51 P CA 1.144 64.376 63.100 0.221 0.000 0.855 51 P CB 0.219 32.236 31.700 0.528 0.000 0.786 52 R N -0.030 120.571 120.500 0.168 0.000 3.864 52 R HA -0.270 4.070 4.340 -0.000 0.000 0.295 52 R C 1.537 177.839 176.300 0.003 0.000 0.444 52 R CA 2.433 58.577 56.100 0.073 0.000 1.092 52 R CB -2.426 27.894 30.300 0.034 0.000 0.912 52 R HN 0.205 nan 8.270 nan 0.000 0.587 53 D N -0.298 120.086 120.400 -0.026 0.000 2.271 53 D HA -0.077 4.563 4.640 -0.000 0.000 0.207 53 D C 1.693 177.937 176.300 -0.093 0.000 0.983 53 D CA 1.912 55.874 54.000 -0.064 0.000 0.878 53 D CB -0.252 40.513 40.800 -0.059 0.000 0.920 53 D HN 0.348 nan 8.370 nan 0.000 0.479 54 S N -1.164 114.504 115.700 -0.054 0.000 2.402 54 S HA -0.029 4.441 4.470 -0.000 0.000 0.229 54 S C 1.076 175.470 174.600 -0.342 0.000 1.021 54 S CA 0.248 58.426 58.200 -0.037 0.000 0.974 54 S CB -0.278 63.036 63.200 0.189 0.000 0.800 54 S HN 0.182 nan 8.310 nan 0.000 0.484 55 S N 2.444 117.811 115.700 -0.554 0.000 2.537 55 S HA 0.047 4.517 4.470 -0.000 0.000 0.280 55 S C -1.165 172.979 174.600 -0.759 0.000 1.335 55 S CA -0.265 57.217 58.200 -1.196 0.000 1.025 55 S CB 0.710 63.618 63.200 -0.487 0.000 0.836 55 S HN 0.480 nan 8.310 nan 0.000 0.523 56 P HA -0.002 nan 4.420 nan 0.000 0.212 56 P C 0.130 177.303 177.300 -0.211 0.000 1.179 56 P CA 0.667 63.568 63.100 -0.332 0.000 0.898 56 P CB -0.215 31.353 31.700 -0.220 0.000 0.775 57 S N 1.013 116.610 115.700 -0.172 0.000 3.902 57 S HA 0.079 4.549 4.470 -0.000 0.000 0.176 57 S C 0.900 175.433 174.600 -0.111 0.000 1.153 57 S CA 0.279 58.413 58.200 -0.110 0.000 0.954 57 S CB -1.097 62.059 63.200 -0.073 0.000 1.530 57 S HN 0.193 nan 8.310 nan 0.000 0.445 58 R N 0.452 120.879 120.500 -0.122 0.000 2.471 58 R HA 0.092 4.432 4.340 -0.000 0.000 0.340 58 R C -0.906 175.331 176.300 -0.105 0.000 0.743 58 R CA -0.056 55.980 56.100 -0.107 0.000 0.989 58 R CB 0.415 30.645 30.300 -0.117 0.000 1.631 58 R HN 0.334 nan 8.270 nan 0.000 0.541 59 Q N 0.721 120.455 119.800 -0.110 0.000 2.235 59 Q HA 0.292 4.632 4.340 -0.000 0.000 0.256 59 Q C -0.157 175.765 176.000 -0.130 0.000 0.951 59 Q CA -0.350 55.382 55.803 -0.117 0.000 0.890 59 Q CB 1.472 30.136 28.738 -0.122 0.000 1.279 59 Q HN 0.146 nan 8.270 nan 0.000 0.444 60 R N 1.481 121.895 120.500 -0.143 0.000 3.472 60 R HA 0.362 4.702 4.340 -0.000 0.000 0.322 60 R C -0.218 175.942 176.300 -0.234 0.000 1.330 60 R CA -0.325 55.676 56.100 -0.164 0.000 1.387 60 R CB -0.312 29.905 30.300 -0.139 0.000 1.446 60 R HN 0.564 nan 8.270 nan 0.000 0.628 61 N N 1.923 120.428 118.700 -0.325 0.000 1.770 61 N HA -0.392 4.348 4.740 -0.000 0.000 0.139 61 N C -0.787 174.442 175.510 -0.468 0.000 0.246 61 N CA 2.845 55.538 53.050 -0.594 0.000 1.362 61 N CB -0.560 37.321 38.487 -1.010 0.000 1.285 61 N HN 0.602 nan 8.380 nan 0.000 0.429 62 R N -1.253 119.027 120.500 -0.368 0.000 1.200 62 R HA -0.159 4.181 4.340 -0.000 0.000 0.419 62 R C 0.338 176.664 176.300 0.044 0.000 1.345 62 R CA 0.479 56.511 56.100 -0.114 0.000 1.193 62 R CB -1.989 28.261 30.300 -0.084 0.000 3.456 62 R HN 0.805 nan 8.270 nan 0.000 0.497 63 C N 1.787 121.221 119.300 0.223 0.000 2.876 63 C HA 0.234 4.694 4.460 -0.000 0.000 0.284 63 C C 2.026 177.131 174.990 0.192 0.000 1.458 63 C CA -0.239 58.974 59.018 0.325 0.000 2.113 63 C CB 0.610 28.480 27.740 0.217 0.000 2.154 63 C HN 0.940 nan 8.230 nan 0.000 0.694 64 R N 0.004 120.599 120.500 0.159 0.000 2.052 64 R HA 0.105 4.445 4.340 -0.000 0.000 0.224 64 R C 2.534 178.875 176.300 0.067 0.000 1.149 64 R CA 1.832 57.993 56.100 0.102 0.000 0.962 64 R CB -0.990 29.364 30.300 0.089 0.000 0.856 64 R HN 0.895 nan 8.270 nan 0.000 0.433 65 Q N -0.388 119.448 119.800 0.060 0.000 1.917 65 Q HA -0.041 4.299 4.340 -0.000 0.000 0.205 65 Q C 1.489 177.513 176.000 0.040 0.000 0.988 65 Q CA 2.112 57.941 55.803 0.042 0.000 0.851 65 Q CB -0.910 27.849 28.738 0.035 0.000 0.916 65 Q HN 0.536 nan 8.270 nan 0.000 0.424 66 T N -3.177 111.405 114.554 0.046 0.000 4.022 66 T HA 0.433 4.783 4.350 -0.000 0.000 0.347 66 T C 1.039 175.764 174.700 0.041 0.000 1.227 66 T CA 0.014 62.137 62.100 0.039 0.000 0.898 66 T CB 0.117 69.010 68.868 0.042 0.000 2.033 66 T HN 0.348 nan 8.240 nan 0.000 0.525 67 G N -0.563 108.257 108.800 0.034 0.000 4.818 67 G HA2 0.197 4.157 3.960 -0.000 0.000 0.253 67 G HA3 0.197 4.157 3.960 -0.000 0.000 0.253 67 G C 0.129 175.032 174.900 0.005 0.000 0.986 67 G CA -0.537 44.572 45.100 0.016 0.000 0.785 67 G HN 0.840 nan 8.290 nan 0.000 0.325 68 R N 2.090 122.612 120.500 0.037 0.000 3.252 68 R HA -0.039 4.301 4.340 -0.000 0.000 0.333 68 R C -0.928 175.369 176.300 -0.005 0.000 0.722 68 R CA -0.019 56.102 56.100 0.036 0.000 1.078 68 R CB 0.335 30.690 30.300 0.092 0.000 0.898 68 R HN 0.067 nan 8.270 nan 0.000 0.379 69 P HA -0.158 nan 4.420 nan 0.000 0.231 69 P C -0.198 176.942 177.300 -0.266 0.000 1.158 69 P CA 1.246 64.207 63.100 -0.231 0.000 0.763 69 P CB 0.168 31.674 31.700 -0.322 0.000 0.805 70 H N -0.011 119.079 119.070 0.033 0.000 4.658 70 H HA 0.269 4.825 4.556 -0.000 0.000 0.134 70 H C 1.107 176.497 175.328 0.103 0.000 1.338 70 H CA 0.327 56.404 56.048 0.049 0.000 1.165 70 H CB -0.951 28.835 29.762 0.040 0.000 1.615 70 H HN -0.040 nan 8.280 nan 0.000 0.328 71 G N 0.832 109.795 108.800 0.272 0.000 2.115 71 G HA2 0.134 4.094 3.960 -0.000 0.000 0.244 71 G HA3 0.134 4.094 3.960 -0.000 0.000 0.244 71 G C -0.784 174.290 174.900 0.291 0.000 1.105 71 G CA 0.684 45.909 45.100 0.209 0.000 0.893 71 G HN 0.292 nan 8.290 nan 0.000 0.443 72 F N 1.734 121.722 119.950 0.062 0.000 2.746 72 F HA 0.519 5.046 4.527 0.000 0.000 0.311 72 F C -1.541 174.277 175.800 0.029 0.000 1.135 72 F CA -1.167 56.862 58.000 0.047 0.000 0.954 72 F CB 1.204 40.223 39.000 0.032 0.000 1.276 72 F HN 0.426 nan 8.300 nan 0.000 0.440 73 L N 6.036 126.791 121.223 -0.779 0.000 2.491 73 L HA 0.493 4.833 4.340 -0.000 0.000 0.267 73 L C 0.801 177.267 176.870 -0.673 0.000 0.971 73 L CA -1.080 53.467 54.840 -0.488 0.000 0.857 73 L CB 1.714 43.554 42.059 -0.365 0.000 1.226 73 L HN 0.639 nan 8.230 nan 0.000 0.408 74 R N 1.154 121.530 120.500 -0.206 0.000 2.190 74 R HA -0.256 4.084 4.340 -0.000 0.000 0.255 74 R C 1.535 177.698 176.300 -0.229 0.000 1.143 74 R CA 1.748 57.825 56.100 -0.038 0.000 0.965 74 R CB -0.478 29.821 30.300 -0.002 0.000 0.889 74 R HN 0.572 nan 8.270 nan 0.000 0.448 75 K N 0.458 120.610 120.400 -0.413 0.000 2.202 75 K HA -0.175 4.145 4.320 -0.000 0.000 0.227 75 K C 1.915 178.239 176.600 -0.460 0.000 0.856 75 K CA 2.116 58.058 56.287 -0.576 0.000 1.034 75 K CB -0.812 30.996 32.500 -1.153 0.000 0.610 75 K HN 0.144 nan 8.250 nan 0.000 0.718 76 F N 0.172 120.039 119.950 -0.139 0.000 2.529 76 F HA 0.037 4.564 4.527 0.000 0.000 0.297 76 F C 1.543 177.251 175.800 -0.152 0.000 1.114 76 F CA 0.505 58.432 58.000 -0.122 0.000 1.467 76 F CB -0.808 38.124 39.000 -0.113 0.000 1.096 76 F HN 0.515 nan 8.300 nan 0.000 0.586 77 G N 0.839 109.510 108.800 -0.216 0.000 2.249 77 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.273 77 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.273 77 G C -0.451 174.346 174.900 -0.172 0.000 1.036 77 G CA 0.060 45.035 45.100 -0.207 0.000 0.824 77 G HN 0.276 nan 8.290 nan 0.000 0.504 78 L N 0.025 121.065 121.223 -0.305 0.000 2.350 78 L HA 0.796 5.136 4.340 -0.000 0.000 0.260 78 L C 0.855 177.651 176.870 -0.124 0.000 1.015 78 L CA -0.093 54.700 54.840 -0.079 0.000 0.821 78 L CB 1.967 44.044 42.059 0.030 0.000 1.370 78 L HN 0.446 nan 8.230 nan 0.000 0.416 79 S N 1.014 116.753 115.700 0.065 0.000 2.661 79 S HA 0.439 4.909 4.470 -0.000 0.000 0.265 79 S C 1.215 175.855 174.600 0.067 0.000 1.225 79 S CA -0.155 58.109 58.200 0.106 0.000 0.986 79 S CB 0.851 64.151 63.200 0.166 0.000 1.008 79 S HN 0.684 nan 8.310 nan 0.000 0.565 80 R N 0.142 120.688 120.500 0.077 0.000 2.326 80 R HA -0.241 4.099 4.340 -0.000 0.000 0.216 80 R C 2.099 178.422 176.300 0.039 0.000 1.064 80 R CA 2.838 58.973 56.100 0.059 0.000 0.827 80 R CB -1.414 28.922 30.300 0.060 0.000 0.809 80 R HN 0.811 nan 8.270 nan 0.000 0.430 81 I N 0.830 121.422 120.570 0.037 0.000 2.236 81 I HA -0.295 3.875 4.170 -0.000 0.000 0.249 81 I C 2.013 178.139 176.117 0.014 0.000 1.102 81 I CA 1.670 62.983 61.300 0.023 0.000 1.365 81 I CB -0.793 37.222 38.000 0.026 0.000 1.051 81 I HN 0.194 nan 8.210 nan 0.000 0.420 82 K N 1.175 121.590 120.400 0.026 0.000 2.147 82 K HA 0.016 4.336 4.320 -0.000 0.000 0.205 82 K C 2.277 178.872 176.600 -0.008 0.000 1.049 82 K CA 1.270 57.568 56.287 0.018 0.000 0.936 82 K CB -0.995 31.530 32.500 0.042 0.000 0.722 82 K HN 0.414 nan 8.250 nan 0.000 0.446 83 V N 1.209 121.117 119.914 -0.011 0.000 2.331 83 V HA -0.116 4.004 4.120 -0.000 0.000 0.242 83 V C 2.676 178.705 176.094 -0.107 0.000 1.034 83 V CA 1.481 63.738 62.300 -0.071 0.000 1.027 83 V CB -0.440 31.382 31.823 -0.002 0.000 0.667 83 V HN 0.291 nan 8.190 nan 0.000 0.457 84 R N 0.517 120.985 120.500 -0.053 0.000 2.096 84 R HA -0.251 4.089 4.340 -0.000 0.000 0.229 84 R C 2.389 178.659 176.300 -0.049 0.000 1.134 84 R CA 2.440 58.511 56.100 -0.049 0.000 0.917 84 R CB -0.595 29.695 30.300 -0.016 0.000 0.832 84 R HN 0.612 nan 8.270 nan 0.000 0.430 85 E N -0.124 120.058 120.200 -0.030 0.000 2.048 85 E HA -0.296 4.054 4.350 -0.000 0.000 0.202 85 E C 1.778 178.356 176.600 -0.037 0.000 1.021 85 E CA 1.808 58.192 56.400 -0.025 0.000 0.825 85 E CB -0.271 29.422 29.700 -0.013 0.000 0.756 85 E HN 0.521 nan 8.360 nan 0.000 0.454 86 A N 1.349 124.142 122.820 -0.044 0.000 1.836 86 A HA -0.181 4.139 4.320 -0.000 0.000 0.215 86 A C 2.538 180.078 177.584 -0.074 0.000 1.214 86 A CA 2.636 54.642 52.037 -0.052 0.000 0.636 86 A CB -1.493 17.475 19.000 -0.053 0.000 0.847 86 A HN 0.508 nan 8.150 nan 0.000 0.451 87 A N -1.735 121.014 122.820 -0.119 0.000 2.023 87 A HA -0.297 4.023 4.320 -0.000 0.000 0.223 87 A C 2.127 179.652 177.584 -0.099 0.000 1.180 87 A CA 2.574 54.523 52.037 -0.147 0.000 0.659 87 A CB -0.656 18.196 19.000 -0.247 0.000 0.817 87 A HN 0.491 nan 8.150 nan 0.000 0.466 88 M N -0.686 118.868 119.600 -0.076 0.000 2.082 88 M HA -0.157 4.323 4.480 -0.000 0.000 0.258 88 M C 2.007 178.282 176.300 -0.041 0.000 1.069 88 M CA 1.722 56.992 55.300 -0.052 0.000 1.102 88 M CB -1.175 31.402 32.600 -0.038 0.000 1.336 88 M HN 0.459 nan 8.290 nan 0.000 0.404 89 R N -0.395 120.081 120.500 -0.039 0.000 2.357 89 R HA 0.128 4.468 4.340 -0.000 0.000 0.202 89 R C 0.866 177.147 176.300 -0.032 0.000 1.047 89 R CA 0.624 56.706 56.100 -0.030 0.000 1.034 89 R CB -0.435 29.850 30.300 -0.025 0.000 0.875 89 R HN 0.623 nan 8.270 nan 0.000 0.473 90 G N 1.159 109.933 108.800 -0.043 0.000 2.255 90 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.239 90 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.239 90 G C 0.340 175.214 174.900 -0.043 0.000 1.083 90 G CA -0.181 44.894 45.100 -0.042 0.000 0.826 90 G HN 0.271 nan 8.290 nan 0.000 0.493 91 E N -0.675 119.491 120.200 -0.056 0.000 2.250 91 E HA 0.142 4.492 4.350 -0.000 0.000 0.192 91 E C 1.418 177.982 176.600 -0.059 0.000 0.986 91 E CA 0.564 56.934 56.400 -0.051 0.000 0.849 91 E CB 0.583 30.252 29.700 -0.052 0.000 0.797 91 E HN 0.720 nan 8.360 nan 0.000 0.482 92 I N 3.977 124.491 120.570 -0.094 0.000 2.354 92 I HA 0.202 4.372 4.170 -0.000 0.000 0.292 92 I C -2.153 173.921 176.117 -0.073 0.000 0.989 92 I CA -2.203 59.035 61.300 -0.103 0.000 1.188 92 I CB 1.692 39.553 38.000 -0.232 0.000 1.342 92 I HN -0.187 nan 8.210 nan 0.000 0.457 93 P HA 0.147 nan 4.420 nan 0.000 0.274 93 P C 0.679 177.976 177.300 -0.006 0.000 1.231 93 P CA 0.116 63.207 63.100 -0.015 0.000 0.790 93 P CB 1.148 32.848 31.700 0.001 0.000 0.951 94 G N 0.449 109.248 108.800 -0.003 0.000 2.186 94 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.266 94 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.266 94 G C -0.244 174.660 174.900 0.005 0.000 0.982 94 G CA 0.461 45.566 45.100 0.007 0.000 0.670 94 G HN 0.634 nan 8.290 nan 0.000 0.533 95 L N 0.292 121.502 121.223 -0.023 0.000 2.313 95 L HA 0.888 5.228 4.340 -0.000 0.000 0.283 95 L C -0.215 176.629 176.870 -0.044 0.000 1.013 95 L CA -0.751 54.064 54.840 -0.042 0.000 0.816 95 L CB 1.419 43.394 42.059 -0.141 0.000 1.236 95 L HN 0.526 nan 8.230 nan 0.000 0.419 96 K N 2.537 122.929 120.400 -0.014 0.000 2.571 96 K HA 0.519 4.839 4.320 -0.000 0.000 0.289 96 K C -1.276 175.338 176.600 0.023 0.000 1.028 96 K CA -0.951 55.333 56.287 -0.005 0.000 0.895 96 K CB 0.692 33.194 32.500 0.003 0.000 1.534 96 K HN 0.096 nan 8.250 nan 0.000 0.421 97 K N 1.397 121.810 120.400 0.023 0.000 2.367 97 K HA 0.110 4.430 4.320 -0.000 0.000 0.275 97 K C 0.015 176.668 176.600 0.087 0.000 1.125 97 K CA 0.575 56.888 56.287 0.042 0.000 1.133 97 K CB -0.231 32.282 32.500 0.022 0.000 0.875 97 K HN 0.725 nan 8.250 nan 0.000 0.467 98 A N 2.810 125.719 122.820 0.148 0.000 2.346 98 A HA 0.419 4.739 4.320 -0.000 0.000 0.252 98 A C 0.162 177.906 177.584 0.267 0.000 1.089 98 A CA 0.080 52.294 52.037 0.295 0.000 0.797 98 A CB 0.330 19.623 19.000 0.490 0.000 1.047 98 A HN 0.801 nan 8.150 nan 0.000 0.494 99 S N -0.572 115.390 115.700 0.437 0.000 2.658 99 S HA 0.553 5.023 4.470 -0.000 0.000 0.312 99 S C -1.056 173.764 174.600 0.367 0.000 1.006 99 S CA -0.148 58.119 58.200 0.112 0.000 0.855 99 S CB -0.524 62.688 63.200 0.020 0.000 1.053 99 S HN 2.154 nan 8.310 nan 0.000 0.455 100 W N 0.000 121.301 121.300 0.002 0.000 2.388 100 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 100 W CA 0.000 57.346 57.345 0.003 0.000 1.226 100 W CB 0.000 29.462 29.460 0.004 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535