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 1bsc_1_C DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRVLYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.044 176.094 -0.084 0.000 1.182 3 V CA 0.000 62.243 62.300 -0.095 0.000 1.235 3 V CB 0.000 31.781 31.823 -0.070 0.000 1.184 4 I N 2.507 123.023 120.570 -0.090 0.000 2.389 4 I HA 0.651 4.820 4.170 -0.000 0.000 0.288 4 I C 0.395 176.519 176.117 0.013 0.000 0.999 4 I CA -0.503 60.771 61.300 -0.044 0.000 1.129 4 I CB 2.080 40.039 38.000 -0.068 0.000 1.288 4 I HN 0.495 nan 8.210 nan 0.000 0.444 5 N N 2.949 121.649 118.700 -0.000 0.000 2.390 5 N HA 0.064 4.804 4.740 -0.000 0.000 0.259 5 N C -0.393 175.091 175.510 -0.044 0.000 1.395 5 N CA -0.431 52.637 53.050 0.030 0.000 0.852 5 N CB 0.193 38.653 38.487 -0.046 0.000 1.371 5 N HN 0.544 nan 8.380 nan 0.000 0.491 6 T N -3.369 111.161 114.554 -0.040 0.000 2.944 6 T HA 0.489 4.838 4.350 -0.000 0.000 0.284 6 T C 0.969 175.636 174.700 -0.055 0.000 1.010 6 T CA -0.612 61.438 62.100 -0.084 0.000 1.025 6 T CB 0.612 69.478 68.868 -0.003 0.000 1.079 6 T HN -0.121 nan 8.240 nan 0.000 0.516 7 F N 0.667 120.648 119.950 0.051 0.000 2.069 7 F HA -0.059 4.468 4.527 -0.000 0.000 0.298 7 F C 2.494 178.323 175.800 0.049 0.000 1.113 7 F CA 1.582 59.614 58.000 0.052 0.000 1.214 7 F CB -0.592 38.433 39.000 0.042 0.000 0.978 7 F HN 0.601 nan 8.300 nan 0.000 0.474 8 D N -0.138 120.399 120.400 0.227 0.000 2.097 8 D HA -0.124 4.515 4.640 -0.000 0.000 0.195 8 D C 2.515 178.879 176.300 0.108 0.000 0.989 8 D CA 1.587 55.669 54.000 0.137 0.000 0.827 8 D CB -0.844 40.015 40.800 0.099 0.000 0.966 8 D HN 0.371 nan 8.370 nan 0.000 0.456 9 G N 0.991 109.847 108.800 0.093 0.000 2.440 9 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 9 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 9 G C 1.891 176.855 174.900 0.107 0.000 1.154 9 G CA 0.717 45.870 45.100 0.089 0.000 0.767 9 G HN 0.213 nan 8.290 nan 0.000 0.552 10 V N 1.383 121.349 119.914 0.086 0.000 2.379 10 V HA -0.032 4.087 4.120 -0.000 0.000 0.245 10 V C 3.290 179.434 176.094 0.084 0.000 1.044 10 V CA 1.762 64.099 62.300 0.062 0.000 1.036 10 V CB -0.778 31.049 31.823 0.006 0.000 0.664 10 V HN 0.470 nan 8.190 nan 0.000 0.453 11 A N 0.170 123.057 122.820 0.111 0.000 1.883 11 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 11 A C 2.016 179.634 177.584 0.057 0.000 1.186 11 A CA 2.232 54.334 52.037 0.108 0.000 0.624 11 A CB -0.689 18.390 19.000 0.132 0.000 0.822 11 A HN 0.519 nan 8.150 nan 0.000 0.444 12 D N -1.944 118.485 120.400 0.049 0.000 2.117 12 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 12 D C 1.707 177.963 176.300 -0.073 0.000 0.987 12 D CA 1.452 55.443 54.000 -0.014 0.000 0.829 12 D CB -0.424 40.383 40.800 0.011 0.000 0.961 12 D HN 0.586 nan 8.370 nan 0.000 0.460 13 Y N 1.183 121.433 120.300 -0.083 0.000 2.181 13 Y HA -0.109 4.440 4.550 -0.001 0.000 0.288 13 Y C 2.235 178.030 175.900 -0.176 0.000 1.146 13 Y CA 1.160 59.232 58.100 -0.047 0.000 1.164 13 Y CB -0.331 38.157 38.460 0.046 0.000 0.982 13 Y HN -0.088 nan 8.280 nan 0.000 0.515 14 L N -0.226 120.989 121.223 -0.014 0.000 2.046 14 L HA -0.283 4.057 4.340 -0.000 0.000 0.208 14 L C 2.538 179.071 176.870 -0.562 0.000 1.077 14 L CA 1.651 56.363 54.840 -0.213 0.000 0.747 14 L CB -0.542 41.444 42.059 -0.122 0.000 0.896 14 L HN 0.310 nan 8.230 nan 0.000 0.432 15 Q N -1.016 118.557 119.800 -0.379 0.000 2.079 15 Q HA -0.159 4.181 4.340 -0.000 0.000 0.200 15 Q C 2.106 177.739 176.000 -0.611 0.000 0.974 15 Q CA 1.986 57.557 55.803 -0.387 0.000 0.840 15 Q CB -0.066 28.585 28.738 -0.144 0.000 0.898 15 Q HN 0.517 nan 8.270 nan 0.000 0.430 16 T N -0.537 113.556 114.554 -0.768 0.000 2.894 16 T HA -0.054 4.295 4.350 -0.000 0.000 0.258 16 T C 0.858 174.664 174.700 -1.491 0.000 1.043 16 T CA 0.945 62.408 62.100 -1.062 0.000 1.141 16 T CB -0.068 68.061 68.868 -1.231 0.000 0.873 16 T HN 0.255 nan 8.240 nan 0.000 0.449 17 Y N -0.093 119.566 120.300 -1.069 0.000 2.467 17 Y HA 0.299 4.849 4.550 -0.000 0.000 0.250 17 Y C 0.517 175.884 175.900 -0.888 0.000 1.155 17 Y CA -1.168 56.356 58.100 -0.960 0.000 1.249 17 Y CB -0.673 37.233 38.460 -0.922 0.000 1.146 17 Y HN 0.407 nan 8.280 nan 0.000 0.524 18 H N -0.855 117.893 119.070 -0.537 0.000 2.741 18 H HA -0.081 4.475 4.556 -0.000 0.000 0.305 18 H C 0.320 175.597 175.328 -0.084 0.000 1.169 18 H CA 0.694 56.346 56.048 -0.661 0.000 1.144 18 H CB -1.857 27.674 29.762 -0.386 0.000 1.397 18 H HN 0.380 nan 8.280 nan 0.000 0.409 19 K N 0.199 120.622 120.400 0.039 0.000 2.597 19 K HA 0.694 5.014 4.320 -0.000 0.000 0.282 19 K C -0.630 176.096 176.600 0.209 0.000 0.975 19 K CA -0.451 55.949 56.287 0.188 0.000 0.867 19 K CB 1.236 33.850 32.500 0.191 0.000 1.465 19 K HN 0.116 nan 8.250 nan 0.000 0.417 20 L N 1.742 123.041 121.223 0.127 0.000 2.466 20 L HA 0.474 4.814 4.340 -0.000 0.000 0.257 20 L C -1.828 175.058 176.870 0.026 0.000 1.189 20 L CA -1.742 53.099 54.840 0.001 0.000 0.813 20 L CB 1.231 43.208 42.059 -0.137 0.000 1.118 20 L HN 0.608 nan 8.230 nan 0.000 0.471 21 P HA 0.027 nan 4.420 nan 0.000 0.271 21 P C -0.305 176.982 177.300 -0.022 0.000 1.233 21 P CA -0.295 62.548 63.100 -0.429 0.000 0.789 21 P CB 0.442 31.827 31.700 -0.525 0.000 0.951 22 D N 0.141 120.490 120.400 -0.085 0.000 2.309 22 D HA -0.124 4.516 4.640 -0.000 0.000 0.212 22 D C 1.180 177.452 176.300 -0.047 0.000 0.968 22 D CA 0.950 54.931 54.000 -0.031 0.000 0.882 22 D CB -0.386 40.390 40.800 -0.040 0.000 0.918 22 D HN 0.495 nan 8.370 nan 0.000 0.503 23 N N -0.257 118.380 118.700 -0.105 0.000 2.398 23 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 23 N C 0.056 175.349 175.510 -0.363 0.000 1.122 23 N CA -0.005 52.908 53.050 -0.229 0.000 0.866 23 N CB -0.112 38.199 38.487 -0.294 0.000 0.970 23 N HN 0.154 nan 8.380 nan 0.000 0.462 24 Y N 1.217 121.482 120.300 -0.059 0.000 2.335 24 Y HA 0.542 5.092 4.550 -0.000 0.000 0.323 24 Y C 0.686 176.566 175.900 -0.033 0.000 1.224 24 Y CA -0.871 57.204 58.100 -0.043 0.000 1.241 24 Y CB 1.160 39.614 38.460 -0.010 0.000 1.235 24 Y HN -0.060 nan 8.280 nan 0.000 0.492 25 I N -1.699 118.923 120.570 0.086 0.000 2.913 25 I HA 0.546 4.716 4.170 -0.000 0.000 0.302 25 I C -0.314 175.830 176.117 0.046 0.000 1.246 25 I CA -1.208 60.117 61.300 0.043 0.000 1.010 25 I CB 2.012 39.999 38.000 -0.022 0.000 1.259 25 I HN 0.532 nan 8.210 nan 0.000 0.434 26 T N -0.252 114.338 114.554 0.059 0.000 2.788 26 T HA 0.383 4.733 4.350 -0.000 0.000 0.287 26 T C 0.757 175.480 174.700 0.038 0.000 1.007 26 T CA -0.446 61.694 62.100 0.066 0.000 1.005 26 T CB 1.171 70.091 68.868 0.086 0.000 1.012 26 T HN 0.784 nan 8.240 nan 0.000 0.530 27 K N 0.508 120.954 120.400 0.076 0.000 2.057 27 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 27 K C 2.769 179.503 176.600 0.223 0.000 1.049 27 K CA 1.666 58.051 56.287 0.163 0.000 0.931 27 K CB -0.372 32.295 32.500 0.280 0.000 0.714 27 K HN 0.761 nan 8.250 nan 0.000 0.440 28 S N 1.024 116.818 115.700 0.157 0.000 2.402 28 S HA -0.129 4.341 4.470 -0.000 0.000 0.229 28 S C 1.823 176.493 174.600 0.117 0.000 1.021 28 S CA 0.917 59.197 58.200 0.134 0.000 0.974 28 S CB -0.143 63.115 63.200 0.097 0.000 0.800 28 S HN 0.275 nan 8.310 nan 0.000 0.484 29 E N 1.939 122.195 120.200 0.094 0.000 2.028 29 E HA 0.037 4.386 4.350 -0.000 0.000 0.191 29 E C 2.474 179.126 176.600 0.087 0.000 0.988 29 E CA 1.033 57.477 56.400 0.073 0.000 0.799 29 E CB -0.472 29.258 29.700 0.049 0.000 0.755 29 E HN 0.626 nan 8.360 nan 0.000 0.447 30 A N 0.856 123.725 122.820 0.081 0.000 1.908 30 A HA -0.308 4.012 4.320 -0.000 0.000 0.218 30 A C 2.072 179.825 177.584 0.282 0.000 1.181 30 A CA 1.765 53.867 52.037 0.109 0.000 0.627 30 A CB -0.570 18.371 19.000 -0.100 0.000 0.818 30 A HN 0.188 nan 8.150 nan 0.000 0.445 31 Q N -0.871 119.133 119.800 0.339 0.000 2.084 31 Q HA -0.091 4.248 4.340 -0.000 0.000 0.202 31 Q C 2.338 178.424 176.000 0.144 0.000 0.978 31 Q CA 1.629 57.588 55.803 0.259 0.000 0.844 31 Q CB -0.378 28.474 28.738 0.191 0.000 0.898 31 Q HN 0.701 nan 8.270 nan 0.000 0.426 32 A N 0.043 122.935 122.820 0.120 0.000 1.969 32 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 32 A C 1.684 179.313 177.584 0.075 0.000 1.169 32 A CA 0.951 53.036 52.037 0.079 0.000 0.635 32 A CB -0.300 18.739 19.000 0.066 0.000 0.810 32 A HN 0.337 nan 8.150 nan 0.000 0.445 33 L N -1.212 120.066 121.223 0.091 0.000 2.612 33 L HA 0.270 4.610 4.340 -0.000 0.000 0.230 33 L C 1.433 178.356 176.870 0.088 0.000 1.140 33 L CA 0.574 55.459 54.840 0.077 0.000 0.896 33 L CB 0.106 42.205 42.059 0.067 0.000 1.065 33 L HN 0.550 nan 8.230 nan 0.000 0.447 34 G N -1.425 107.437 108.800 0.103 0.000 2.148 34 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.203 34 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.203 34 G C -0.299 174.688 174.900 0.146 0.000 0.993 34 G CA -0.491 44.665 45.100 0.092 0.000 0.661 34 G HN 0.269 nan 8.290 nan 0.000 0.518 35 W N 1.768 123.066 121.300 -0.005 0.000 2.345 35 W HA 0.587 5.247 4.660 -0.000 0.000 0.308 35 W C -0.323 176.194 176.519 -0.004 0.000 1.273 35 W CA -0.942 56.396 57.345 -0.012 0.000 1.243 35 W CB 1.085 30.537 29.460 -0.015 0.000 1.260 35 W HN 0.323 nan 8.180 nan 0.000 0.509 36 V N 9.150 128.814 119.914 -0.417 0.000 2.380 36 V HA 0.340 4.460 4.120 -0.000 0.000 0.286 36 V C 1.029 176.678 176.094 -0.743 0.000 1.015 36 V CA -0.214 61.771 62.300 -0.524 0.000 0.834 36 V CB 0.307 32.001 31.823 -0.215 0.000 1.009 36 V HN 0.858 nan 8.190 nan 0.000 0.428 37 A N 3.709 125.866 122.820 -1.106 0.000 1.884 37 A HA -0.166 4.153 4.320 -0.000 0.000 0.219 37 A C 2.295 179.822 177.584 -0.094 0.000 1.197 37 A CA 2.720 54.344 52.037 -0.688 0.000 0.637 37 A CB -0.536 18.134 19.000 -0.550 0.000 0.827 37 A HN 0.710 nan 8.150 nan 0.000 0.450 38 S N -0.664 114.993 115.700 -0.072 0.000 2.419 38 S HA -0.045 4.424 4.470 -0.000 0.000 0.233 38 S C 2.179 176.913 174.600 0.223 0.000 1.016 38 S CA 1.790 60.066 58.200 0.126 0.000 0.974 38 S CB -0.292 62.923 63.200 0.024 0.000 0.786 38 S HN 0.860 nan 8.310 nan 0.000 0.492 39 K N 0.617 121.023 120.400 0.011 0.000 2.400 39 K HA 0.415 4.735 4.320 -0.000 0.000 0.194 39 K C 1.256 177.640 176.600 -0.359 0.000 1.033 39 K CA 0.781 57.032 56.287 -0.059 0.000 1.021 39 K CB -1.172 31.286 32.500 -0.070 0.000 0.808 39 K HN 0.611 nan 8.250 nan 0.000 0.505 40 G N 2.351 110.805 108.800 -0.577 0.000 2.323 40 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.292 40 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.292 40 G C 0.295 174.998 174.900 -0.329 0.000 1.040 40 G CA 0.535 45.072 45.100 -0.940 0.000 0.942 40 G HN 0.903 nan 8.290 nan 0.000 0.506 41 N N -0.554 118.118 118.700 -0.047 0.000 2.238 41 N HA 0.211 4.951 4.740 -0.000 0.000 0.222 41 N C 1.657 177.270 175.510 0.172 0.000 1.133 41 N CA 0.159 53.240 53.050 0.051 0.000 0.854 41 N CB 0.145 38.649 38.487 0.028 0.000 1.041 41 N HN 0.387 nan 8.380 nan 0.000 0.510 42 L N 1.174 122.560 121.223 0.272 0.000 2.021 42 L HA -0.082 4.258 4.340 -0.000 0.000 0.215 42 L C 2.126 179.056 176.870 0.100 0.000 1.074 42 L CA 2.136 57.050 54.840 0.124 0.000 0.760 42 L CB -0.923 41.004 42.059 -0.221 0.000 0.889 42 L HN 0.316 nan 8.230 nan 0.000 0.433 43 A N -1.757 121.152 122.820 0.150 0.000 2.209 43 A HA -0.120 4.200 4.320 -0.000 0.000 0.212 43 A C 1.836 179.440 177.584 0.033 0.000 1.158 43 A CA 1.345 53.430 52.037 0.079 0.000 0.742 43 A CB -0.587 18.436 19.000 0.038 0.000 0.790 43 A HN 0.536 nan 8.150 nan 0.000 0.472 44 D N -0.478 119.948 120.400 0.045 0.000 2.149 44 D HA -0.071 4.569 4.640 -0.000 0.000 0.206 44 D C 2.137 178.456 176.300 0.032 0.000 0.967 44 D CA 2.002 56.019 54.000 0.029 0.000 0.848 44 D CB -0.083 40.734 40.800 0.029 0.000 0.998 44 D HN 0.428 nan 8.370 nan 0.000 0.474 45 V N -2.321 117.624 119.914 0.051 0.000 3.590 45 V HA 0.566 4.686 4.120 -0.000 0.000 0.265 45 V C 0.724 176.837 176.094 0.030 0.000 1.239 45 V CA 0.667 62.996 62.300 0.048 0.000 1.117 45 V CB 0.200 32.071 31.823 0.081 0.000 0.818 45 V HN 0.093 nan 8.190 nan 0.000 0.451 46 A N 0.444 123.276 122.820 0.019 0.000 3.448 46 A HA 0.659 4.979 4.320 -0.000 0.000 0.232 46 A C -2.842 174.734 177.584 -0.013 0.000 1.018 46 A CA -0.969 51.064 52.037 -0.007 0.000 0.996 46 A CB -0.077 18.904 19.000 -0.032 0.000 1.283 46 A HN 0.365 nan 8.150 nan 0.000 0.586 47 P HA 0.187 nan 4.420 nan 0.000 0.263 47 P C 1.343 178.619 177.300 -0.039 0.000 1.168 47 P CA 2.478 65.565 63.100 -0.022 0.000 0.759 47 P CB 0.567 32.252 31.700 -0.024 0.000 0.782 48 G N 0.880 109.650 108.800 -0.050 0.000 2.220 48 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.269 48 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.269 48 G C 0.245 175.088 174.900 -0.096 0.000 0.977 48 G CA 0.401 45.456 45.100 -0.074 0.000 0.634 48 G HN 0.504 nan 8.290 nan 0.000 0.539 49 K N 0.687 121.035 120.400 -0.086 0.000 2.087 49 K HA 0.812 5.132 4.320 -0.000 0.000 0.255 49 K C 0.189 176.693 176.600 -0.160 0.000 0.988 49 K CA -0.438 55.758 56.287 -0.152 0.000 0.915 49 K CB 1.514 33.933 32.500 -0.134 0.000 1.043 49 K HN 0.157 nan 8.250 nan 0.000 0.457 50 S N 0.910 116.408 115.700 -0.336 0.000 2.570 50 S HA 0.518 4.988 4.470 -0.000 0.000 0.286 50 S C -0.590 173.819 174.600 -0.319 0.000 1.099 50 S CA -0.797 57.184 58.200 -0.365 0.000 0.913 50 S CB 1.198 64.114 63.200 -0.474 0.000 1.085 50 S HN 0.272 nan 8.310 nan 0.000 0.480 51 I N 2.579 122.971 120.570 -0.296 0.000 2.416 51 I HA 0.582 4.752 4.170 -0.000 0.000 0.288 51 I C 0.896 177.107 176.117 0.158 0.000 1.051 51 I CA 0.486 61.681 61.300 -0.175 0.000 1.375 51 I CB 0.124 37.928 38.000 -0.327 0.000 1.407 51 I HN 0.824 nan 8.210 nan 0.000 0.516 52 G N 2.682 111.631 108.800 0.249 0.000 2.547 52 G HA2 0.525 4.485 3.960 -0.000 0.000 0.291 52 G HA3 0.525 4.485 3.960 -0.000 0.000 0.291 52 G C -0.005 175.012 174.900 0.195 0.000 1.471 52 G CA 0.120 45.378 45.100 0.263 0.000 0.798 52 G HN 0.933 nan 8.290 nan 0.000 0.504 53 G N -0.522 108.389 108.800 0.186 0.000 2.195 53 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.224 53 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.224 53 G C -0.068 174.914 174.900 0.137 0.000 0.990 53 G CA 0.394 45.612 45.100 0.196 0.000 0.639 53 G HN 0.782 nan 8.290 nan 0.000 0.514 54 D N 0.924 121.397 120.400 0.122 0.000 2.304 54 D HA 0.384 5.024 4.640 -0.000 0.000 0.247 54 D C 1.067 177.419 176.300 0.087 0.000 1.089 54 D CA -0.270 53.792 54.000 0.104 0.000 0.910 54 D CB 1.045 41.918 40.800 0.120 0.000 1.199 54 D HN 0.084 nan 8.370 nan 0.000 0.426 55 I N 1.744 122.356 120.570 0.070 0.000 2.648 55 I HA -0.033 4.137 4.170 -0.000 0.000 0.284 55 I C 0.153 176.343 176.117 0.122 0.000 1.153 55 I CA 0.131 61.469 61.300 0.065 0.000 1.426 55 I CB 0.010 38.028 38.000 0.030 0.000 1.381 55 I HN 0.209 nan 8.210 nan 0.000 0.571 56 F N 5.498 125.435 119.950 -0.022 0.000 2.402 56 F HA 0.256 4.783 4.527 -0.000 0.000 0.355 56 F C 1.312 177.089 175.800 -0.038 0.000 1.123 56 F CA -0.202 57.769 58.000 -0.049 0.000 1.021 56 F CB 1.352 40.319 39.000 -0.056 0.000 1.160 56 F HN 0.502 nan 8.300 nan 0.000 0.451 57 S N 3.338 118.728 115.700 -0.517 0.000 2.353 57 S HA -0.233 4.237 4.470 -0.000 0.000 0.222 57 S C 0.876 175.232 174.600 -0.407 0.000 1.035 57 S CA 1.760 59.712 58.200 -0.412 0.000 1.025 57 S CB -0.461 62.484 63.200 -0.425 0.000 0.902 57 S HN 0.848 nan 8.310 nan 0.000 0.440 58 N N -0.400 117.837 118.700 -0.771 0.000 2.815 58 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 58 N C 0.596 175.962 175.510 -0.240 0.000 1.114 58 N CA 0.744 53.584 53.050 -0.350 0.000 0.717 58 N CB -1.571 36.825 38.487 -0.150 0.000 1.074 58 N HN 0.156 nan 8.380 nan 0.000 0.555 59 R N -0.680 119.651 120.500 -0.281 0.000 2.189 59 R HA 0.000 4.340 4.340 -0.000 0.000 0.223 59 R C 1.606 177.846 176.300 -0.100 0.000 1.092 59 R CA 1.549 57.550 56.100 -0.164 0.000 0.989 59 R CB -0.598 29.598 30.300 -0.173 0.000 0.876 59 R HN 0.530 nan 8.270 nan 0.000 0.457 60 E N -1.212 118.941 120.200 -0.079 0.000 2.478 60 E HA 0.208 4.557 4.350 -0.000 0.000 0.194 60 E C 1.443 178.034 176.600 -0.016 0.000 1.045 60 E CA 0.263 56.651 56.400 -0.021 0.000 0.868 60 E CB 0.162 29.882 29.700 0.033 0.000 0.885 60 E HN 0.756 nan 8.360 nan 0.000 0.505 61 G N 1.881 110.651 108.800 -0.049 0.000 2.283 61 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.280 61 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.280 61 G C 0.850 175.705 174.900 -0.075 0.000 1.029 61 G CA 1.019 46.081 45.100 -0.064 0.000 0.840 61 G HN 0.452 nan 8.290 nan 0.000 0.505 62 K N -1.199 119.158 120.400 -0.072 0.000 2.288 62 K HA 0.142 4.462 4.320 -0.000 0.000 0.201 62 K C 1.235 177.650 176.600 -0.307 0.000 1.048 62 K CA 0.563 56.815 56.287 -0.058 0.000 0.956 62 K CB 0.108 32.725 32.500 0.195 0.000 0.746 62 K HN 0.485 nan 8.250 nan 0.000 0.461 63 L N 2.412 123.295 121.223 -0.567 0.000 2.334 63 L HA 0.305 4.645 4.340 -0.000 0.000 0.275 63 L C -2.246 174.396 176.870 -0.380 0.000 1.036 63 L CA -2.576 51.745 54.840 -0.865 0.000 0.807 63 L CB 1.025 42.063 42.059 -1.701 0.000 1.231 63 L HN -0.114 nan 8.230 nan 0.000 0.438 64 P HA 0.062 nan 4.420 nan 0.000 0.267 64 P C -0.240 177.184 177.300 0.207 0.000 1.209 64 P CA 0.041 63.165 63.100 0.040 0.000 0.763 64 P CB 0.879 32.626 31.700 0.077 0.000 0.816 65 G N 1.367 110.244 108.800 0.128 0.000 2.531 65 G HA2 0.757 4.717 3.960 -0.000 0.000 0.313 65 G HA3 0.757 4.717 3.960 -0.000 0.000 0.313 65 G C -0.824 174.103 174.900 0.045 0.000 1.238 65 G CA -0.335 44.844 45.100 0.131 0.000 0.994 65 G HN 0.739 nan 8.290 nan 0.000 0.493 66 K N -0.756 119.644 120.400 0.001 0.000 2.653 66 K HA 0.603 4.922 4.320 -0.000 0.000 0.274 66 K C -0.240 176.330 176.600 -0.049 0.000 0.974 66 K CA -0.344 55.924 56.287 -0.032 0.000 0.868 66 K CB 0.669 33.135 32.500 -0.057 0.000 1.408 66 K HN 1.041 nan 8.250 nan 0.000 0.397 67 S N 0.895 116.570 115.700 -0.041 0.000 2.596 67 S HA 0.394 4.863 4.470 -0.000 0.000 0.298 67 S C 1.738 176.300 174.600 -0.064 0.000 1.255 67 S CA 1.714 59.888 58.200 -0.042 0.000 1.083 67 S CB -0.084 63.097 63.200 -0.032 0.000 0.837 67 S HN 2.388 nan 8.310 nan 0.000 0.499 68 G N 2.997 111.757 108.800 -0.067 0.000 2.220 68 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.269 68 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.269 68 G C 0.252 175.071 174.900 -0.134 0.000 0.977 68 G CA 0.686 45.734 45.100 -0.086 0.000 0.634 68 G HN 0.785 nan 8.290 nan 0.000 0.539 69 R N 0.867 121.267 120.500 -0.167 0.000 2.694 69 R HA 0.462 4.802 4.340 -0.000 0.000 0.268 69 R C -0.545 175.573 176.300 -0.304 0.000 1.061 69 R CA 0.940 56.867 56.100 -0.288 0.000 1.133 69 R CB 0.277 30.354 30.300 -0.371 0.000 1.020 69 R HN 0.154 nan 8.270 nan 0.000 0.475 70 T N 2.970 117.281 114.554 -0.404 0.000 2.893 70 T HA 0.333 4.683 4.350 -0.000 0.000 0.293 70 T C -1.342 173.097 174.700 -0.435 0.000 1.027 70 T CA -0.441 61.481 62.100 -0.295 0.000 0.988 70 T CB 0.851 69.606 68.868 -0.188 0.000 1.043 70 T HN 0.559 nan 8.240 nan 0.000 0.461 71 W N 1.796 123.010 121.300 -0.144 0.000 2.478 71 W HA 0.670 5.329 4.660 -0.000 0.000 0.318 71 W C 0.529 176.930 176.519 -0.196 0.000 1.062 71 W CA -0.871 56.374 57.345 -0.166 0.000 1.210 71 W CB 1.267 30.697 29.460 -0.049 0.000 1.325 71 W HN 0.322 nan 8.180 nan 0.000 0.496 72 R N 1.674 122.063 120.500 -0.185 0.000 2.854 72 R HA 0.541 4.880 4.340 -0.000 0.000 0.271 72 R C -0.664 175.421 176.300 -0.358 0.000 0.994 72 R CA -1.106 54.776 56.100 -0.363 0.000 0.945 72 R CB 2.408 32.345 30.300 -0.605 0.000 1.194 72 R HN 0.591 nan 8.270 nan 0.000 0.476 73 E N 0.315 120.465 120.200 -0.082 0.000 2.392 73 E HA 0.819 5.169 4.350 -0.000 0.000 0.269 73 E C -1.646 175.068 176.600 0.190 0.000 0.924 73 E CA -1.292 55.159 56.400 0.085 0.000 0.784 73 E CB 2.193 31.974 29.700 0.135 0.000 1.292 73 E HN 0.549 nan 8.360 nan 0.000 0.447 74 A N 1.566 124.509 122.820 0.205 0.000 2.517 74 A HA 0.485 4.805 4.320 -0.000 0.000 0.297 74 A C -1.641 176.040 177.584 0.162 0.000 1.050 74 A CA -0.962 51.154 52.037 0.131 0.000 0.694 74 A CB 1.392 20.278 19.000 -0.191 0.000 1.277 74 A HN 0.608 nan 8.150 nan 0.000 0.400 75 D N 1.339 121.871 120.400 0.219 0.000 2.345 75 D HA 0.510 5.150 4.640 -0.000 0.000 0.247 75 D C -0.021 176.366 176.300 0.144 0.000 1.108 75 D CA 0.473 54.554 54.000 0.135 0.000 0.894 75 D CB 0.775 41.608 40.800 0.055 0.000 1.203 75 D HN 0.306 nan 8.370 nan 0.000 0.430 76 I N 2.234 122.785 120.570 -0.031 0.000 2.569 76 I HA 0.218 4.387 4.170 -0.000 0.000 0.296 76 I C 0.405 176.405 176.117 -0.194 0.000 1.028 76 I CA -0.592 60.582 61.300 -0.211 0.000 1.082 76 I CB 1.657 39.233 38.000 -0.708 0.000 1.264 76 I HN 0.358 nan 8.210 nan 0.000 0.429 77 N N 2.439 121.038 118.700 -0.169 0.000 2.800 77 N HA -0.284 4.456 4.740 -0.000 0.000 0.250 77 N C -0.489 175.003 175.510 -0.030 0.000 1.078 77 N CA 0.771 53.756 53.050 -0.109 0.000 0.804 77 N CB -1.615 36.797 38.487 -0.126 0.000 1.135 77 N HN 0.673 nan 8.380 nan 0.000 0.565 78 Y N 1.248 121.484 120.300 -0.107 0.000 2.304 78 Y HA 0.435 4.984 4.550 -0.000 0.000 0.328 78 Y C 1.776 177.618 175.900 -0.096 0.000 1.123 78 Y CA 1.094 59.142 58.100 -0.088 0.000 1.218 78 Y CB 0.814 39.218 38.460 -0.092 0.000 1.207 78 Y HN 0.175 nan 8.280 nan 0.000 0.495 79 T N -0.450 113.598 114.554 -0.843 0.000 3.280 79 T HA 0.330 4.680 4.350 -0.000 0.000 0.256 79 T C -0.021 174.157 174.700 -0.869 0.000 0.995 79 T CA 0.418 62.147 62.100 -0.619 0.000 1.144 79 T CB -0.251 68.429 68.868 -0.313 0.000 1.140 79 T HN 0.616 nan 8.240 nan 0.000 0.423 80 S N -0.507 114.641 115.700 -0.921 0.000 2.588 80 S HA 0.710 5.180 4.470 -0.000 0.000 0.269 80 S C 0.274 174.739 174.600 -0.224 0.000 1.157 80 S CA -0.177 57.714 58.200 -0.515 0.000 0.824 80 S CB 1.318 64.390 63.200 -0.213 0.000 1.126 80 S HN 1.724 nan 8.310 nan 0.000 0.464 81 G N 0.678 109.491 108.800 0.023 0.000 2.499 81 G HA2 -0.054 3.905 3.960 -0.000 0.000 0.232 81 G HA3 -0.054 3.905 3.960 -0.000 0.000 0.232 81 G C -0.638 174.369 174.900 0.178 0.000 1.251 81 G CA -0.308 44.826 45.100 0.057 0.000 0.917 81 G HN 1.073 nan 8.290 nan 0.000 0.580 82 F N 2.001 122.109 119.950 0.263 0.000 2.496 82 F HA 0.489 5.016 4.527 -0.000 0.000 0.344 82 F C 1.846 177.842 175.800 0.328 0.000 1.155 82 F CA 0.129 58.289 58.000 0.265 0.000 1.302 82 F CB 0.494 39.604 39.000 0.183 0.000 1.159 82 F HN 0.444 nan 8.300 nan 0.000 0.595 83 R N 1.817 122.568 120.500 0.418 0.000 2.679 83 R HA 0.040 4.380 4.340 -0.000 0.000 0.268 83 R C 0.234 176.711 176.300 0.296 0.000 1.044 83 R CA -0.407 55.839 56.100 0.244 0.000 1.105 83 R CB 0.161 30.542 30.300 0.134 0.000 0.989 83 R HN 0.704 nan 8.270 nan 0.000 0.447 84 N N -0.238 118.597 118.700 0.225 0.000 2.385 84 N HA -0.018 4.722 4.740 -0.000 0.000 0.291 84 N C 0.211 175.665 175.510 -0.093 0.000 1.298 84 N CA -0.333 52.784 53.050 0.112 0.000 0.955 84 N CB 0.187 38.728 38.487 0.090 0.000 1.096 84 N HN 0.462 nan 8.380 nan 0.000 0.543 85 S N -3.347 112.183 115.700 -0.283 0.000 2.568 85 S HA 0.226 4.696 4.470 -0.000 0.000 0.232 85 S C -0.849 173.475 174.600 -0.459 0.000 0.975 85 S CA -0.673 57.048 58.200 -0.798 0.000 0.949 85 S CB -0.507 62.168 63.200 -0.876 0.000 0.829 85 S HN 0.454 nan 8.310 nan 0.000 0.479 86 D N 2.749 123.028 120.400 -0.202 0.000 2.225 86 D HA 0.537 5.177 4.640 -0.000 0.000 0.248 86 D C 0.160 176.434 176.300 -0.043 0.000 1.096 86 D CA -0.157 53.819 54.000 -0.040 0.000 0.863 86 D CB 0.837 41.638 40.800 0.003 0.000 1.156 86 D HN 0.139 nan 8.370 nan 0.000 0.450 87 R N 0.665 121.213 120.500 0.079 0.000 2.707 87 R HA 0.539 4.879 4.340 -0.000 0.000 0.272 87 R C -0.925 175.573 176.300 0.330 0.000 1.011 87 R CA -0.969 55.199 56.100 0.114 0.000 0.893 87 R CB 1.440 31.752 30.300 0.020 0.000 1.233 87 R HN 0.277 nan 8.270 nan 0.000 0.464 88 V N -0.448 119.645 119.914 0.298 0.000 2.630 88 V HA 0.604 4.724 4.120 -0.000 0.000 0.305 88 V C -0.232 176.065 176.094 0.338 0.000 1.046 88 V CA -1.067 61.466 62.300 0.388 0.000 0.934 88 V CB 1.994 34.047 31.823 0.383 0.000 1.003 88 V HN 0.391 nan 8.190 nan 0.000 0.451 89 L N 5.227 126.659 121.223 0.349 0.000 2.333 89 L HA 0.634 4.973 4.340 -0.000 0.000 0.280 89 L C -0.918 176.288 176.870 0.560 0.000 1.004 89 L CA -0.298 54.697 54.840 0.258 0.000 0.820 89 L CB 1.440 43.445 42.059 -0.090 0.000 1.247 89 L HN 1.027 nan 8.230 nan 0.000 0.416 90 Y N 0.854 121.430 120.300 0.460 0.000 2.421 90 Y HA 0.676 5.226 4.550 -0.000 0.000 0.339 90 Y C 0.023 175.936 175.900 0.021 0.000 0.996 90 Y CA -1.202 57.108 58.100 0.349 0.000 1.046 90 Y CB 1.163 39.792 38.460 0.282 0.000 1.226 90 Y HN 0.565 nan 8.280 nan 0.000 0.445 91 S N 0.908 116.386 115.700 -0.370 0.000 2.669 91 S HA 0.235 4.705 4.470 -0.000 0.000 0.270 91 S C 1.017 175.136 174.600 -0.801 0.000 1.225 91 S CA -0.151 57.482 58.200 -0.945 0.000 0.991 91 S CB 1.211 63.619 63.200 -1.321 0.000 0.987 91 S HN 1.009 nan 8.310 nan 0.000 0.552 92 S N 0.350 115.578 115.700 -0.788 0.000 2.400 92 S HA -0.172 4.298 4.470 -0.000 0.000 0.232 92 S C 0.909 174.931 174.600 -0.965 0.000 1.025 92 S CA 1.167 58.917 58.200 -0.749 0.000 0.993 92 S CB -0.827 62.095 63.200 -0.463 0.000 0.808 92 S HN 0.918 nan 8.310 nan 0.000 0.478 93 D N -0.629 119.316 120.400 -0.759 0.000 2.491 93 D HA 0.046 4.686 4.640 -0.000 0.000 0.228 93 D C -0.516 175.578 176.300 -0.344 0.000 1.183 93 D CA -0.796 52.901 54.000 -0.505 0.000 0.827 93 D CB -1.427 39.214 40.800 -0.265 0.000 0.989 93 D HN 0.615 nan 8.370 nan 0.000 0.494 94 W N 0.558 121.845 121.300 -0.022 0.000 5.538 94 W HA -0.253 4.407 4.660 -0.000 0.000 0.377 94 W C -0.311 176.254 176.519 0.077 0.000 1.406 94 W CA -0.290 57.085 57.345 0.050 0.000 0.940 94 W CB -2.495 27.000 29.460 0.059 0.000 2.536 94 W HN 0.103 nan 8.180 nan 0.000 1.504 95 L N 1.414 122.719 121.223 0.136 0.000 2.395 95 L HA 0.590 4.930 4.340 -0.000 0.000 0.269 95 L C 0.944 178.067 176.870 0.422 0.000 1.133 95 L CA -0.883 54.118 54.840 0.270 0.000 0.812 95 L CB 0.368 42.652 42.059 0.376 0.000 1.125 95 L HN -0.078 nan 8.230 nan 0.000 0.452 96 I N 1.816 122.616 120.570 0.384 0.000 2.466 96 I HA 0.420 4.589 4.170 -0.000 0.000 0.289 96 I C -0.993 175.251 176.117 0.212 0.000 1.026 96 I CA -0.433 61.106 61.300 0.399 0.000 1.078 96 I CB 1.669 39.831 38.000 0.271 0.000 1.249 96 I HN 0.495 nan 8.210 nan 0.000 0.429 97 Y N 4.344 124.793 120.300 0.247 0.000 2.570 97 Y HA 0.565 5.114 4.550 -0.000 0.000 0.345 97 Y C -0.012 175.993 175.900 0.174 0.000 1.014 97 Y CA -0.887 57.305 58.100 0.154 0.000 1.063 97 Y CB 2.297 40.782 38.460 0.043 0.000 1.272 97 Y HN 0.508 nan 8.280 nan 0.000 0.477 98 K N -0.715 119.831 120.400 0.243 0.000 2.443 98 K HA 0.851 5.170 4.320 -0.000 0.000 0.251 98 K C -1.358 175.293 176.600 0.085 0.000 0.972 98 K CA -0.888 55.465 56.287 0.109 0.000 0.833 98 K CB 2.449 34.699 32.500 -0.416 0.000 1.317 98 K HN 0.530 nan 8.250 nan 0.000 0.441 99 T N 0.037 114.593 114.554 0.003 0.000 2.952 99 T HA 0.338 4.688 4.350 -0.000 0.000 0.305 99 T C -0.376 174.250 174.700 -0.122 0.000 1.064 99 T CA -0.354 61.611 62.100 -0.225 0.000 1.008 99 T CB 1.448 69.955 68.868 -0.602 0.000 1.078 99 T HN 0.812 nan 8.240 nan 0.000 0.459 100 T N -0.027 114.427 114.554 -0.167 0.000 3.145 100 T HA 0.285 4.635 4.350 -0.000 0.000 0.281 100 T C -0.028 174.577 174.700 -0.160 0.000 1.003 100 T CA -0.053 61.992 62.100 -0.090 0.000 0.901 100 T CB -0.109 68.743 68.868 -0.026 0.000 1.112 100 T HN 0.624 nan 8.240 nan 0.000 0.535 101 D N 0.031 120.294 120.400 -0.229 0.000 2.952 101 D HA 0.106 4.745 4.640 -0.000 0.000 0.373 101 D C -0.075 176.157 176.300 -0.114 0.000 1.360 101 D CA -0.698 53.211 54.000 -0.152 0.000 0.788 101 D CB -1.140 39.602 40.800 -0.098 0.000 1.192 101 D HN 0.330 nan 8.370 nan 0.000 0.462 102 H N 0.885 119.783 119.070 -0.288 0.000 2.677 102 H HA -0.245 4.311 4.556 -0.000 0.000 0.321 102 H C -0.264 174.918 175.328 -0.243 0.000 1.171 102 H CA 1.166 56.988 56.048 -0.377 0.000 1.139 102 H CB -1.931 27.779 29.762 -0.086 0.000 1.515 102 H HN 0.487 nan 8.280 nan 0.000 0.423 103 Y N -3.159 117.052 120.300 -0.149 0.000 4.604 103 Y HA -0.368 4.182 4.550 -0.000 0.000 0.230 103 Y C 1.685 177.403 175.900 -0.303 0.000 1.066 103 Y CA 1.309 59.222 58.100 -0.312 0.000 1.990 103 Y CB -2.242 36.351 38.460 0.220 0.000 1.619 103 Y HN 0.490 nan 8.280 nan 0.000 0.649 104 Q N 0.263 119.958 119.800 -0.175 0.000 2.062 104 Q HA 0.008 4.348 4.340 -0.000 0.000 0.196 104 Q C 1.152 177.046 176.000 -0.176 0.000 0.967 104 Q CA 1.601 57.353 55.803 -0.085 0.000 0.832 104 Q CB 0.264 28.983 28.738 -0.032 0.000 0.899 104 Q HN 0.629 nan 8.270 nan 0.000 0.442 105 T N -2.113 112.240 114.554 -0.336 0.000 2.907 105 T HA 0.646 4.996 4.350 -0.000 0.000 0.292 105 T C -0.793 173.620 174.700 -0.479 0.000 1.043 105 T CA -0.809 61.140 62.100 -0.250 0.000 1.003 105 T CB 1.308 70.117 68.868 -0.098 0.000 1.084 105 T HN -0.040 nan 8.240 nan 0.000 0.483 106 F N -0.037 119.923 119.950 0.017 0.000 2.593 106 F HA 0.732 5.258 4.527 -0.000 0.000 0.320 106 F C 0.312 176.175 175.800 0.105 0.000 1.060 106 F CA -0.773 57.259 58.000 0.052 0.000 0.940 106 F CB 2.915 41.932 39.000 0.028 0.000 1.268 106 F HN 0.653 nan 8.300 nan 0.000 0.475 107 T N 1.023 115.753 114.554 0.293 0.000 2.921 107 T HA 0.244 4.594 4.350 -0.000 0.000 0.297 107 T C -0.922 173.715 174.700 -0.106 0.000 1.013 107 T CA -1.000 61.158 62.100 0.096 0.000 0.990 107 T CB 1.777 70.621 68.868 -0.041 0.000 1.023 107 T HN 0.507 nan 8.240 nan 0.000 0.447 108 K N 3.078 123.271 120.400 -0.345 0.000 2.350 108 K HA 0.312 4.631 4.320 -0.000 0.000 0.279 108 K C 0.708 177.080 176.600 -0.381 0.000 1.027 108 K CA -0.175 55.607 56.287 -0.841 0.000 0.969 108 K CB 0.251 32.310 32.500 -0.734 0.000 0.954 108 K HN 0.747 nan 8.250 nan 0.000 0.474 109 I N -0.020 120.368 120.570 -0.303 0.000 4.403 109 I HA 0.298 4.468 4.170 -0.000 0.000 0.331 109 I C 0.050 176.126 176.117 -0.068 0.000 1.327 109 I CA -0.664 60.553 61.300 -0.139 0.000 1.175 109 I CB 0.447 38.389 38.000 -0.097 0.000 1.165 109 I HN 0.314 nan 8.210 nan 0.000 0.413 110 R N 0.000 120.459 120.500 -0.068 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 110 R CB 0.000 30.335 30.300 0.059 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535