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 2x5t_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASLKEIIDEL GKQAKEQNKI ASRILKIKGI KRIVVQLNAV PQDXKIRYSL DATA SEQUENCE TIHSQNNFRK QIGITPQDAE DLKLIAEFLE KYSDFLNEYV KFTP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.585 177.584 0.002 0.000 1.274 2 A CA 0.000 52.041 52.037 0.007 0.000 0.836 2 A CB 0.000 19.008 19.000 0.012 0.000 0.831 3 S N 1.855 117.548 115.700 -0.011 0.000 2.589 3 S HA 0.363 4.831 4.470 -0.003 0.000 0.265 3 S C 1.248 175.821 174.600 -0.045 0.000 1.342 3 S CA 0.209 58.388 58.200 -0.034 0.000 1.005 3 S CB 0.579 63.739 63.200 -0.068 0.000 0.909 3 S HN 1.708 nan 8.310 nan 0.000 0.555 4 L N 1.622 122.786 121.223 -0.099 0.000 2.012 4 L HA -0.088 4.250 4.340 -0.003 0.000 0.210 4 L C 2.630 179.490 176.870 -0.018 0.000 1.073 4 L CA 2.275 57.058 54.840 -0.095 0.000 0.748 4 L CB -1.100 40.776 42.059 -0.304 0.000 0.891 4 L HN 0.996 nan 8.230 nan 0.000 0.431 5 K N -0.549 119.814 120.400 -0.061 0.000 2.044 5 K HA -0.291 4.027 4.320 -0.003 0.000 0.210 5 K C 2.164 178.796 176.600 0.053 0.000 1.049 5 K CA 2.100 58.380 56.287 -0.012 0.000 0.927 5 K CB -0.302 32.077 32.500 -0.203 0.000 0.713 5 K HN 0.516 nan 8.250 nan 0.000 0.443 6 E N 0.363 120.572 120.200 0.016 0.000 2.085 6 E HA -0.203 4.145 4.350 -0.003 0.000 0.194 6 E C 2.025 178.664 176.600 0.064 0.000 0.994 6 E CA 1.525 57.951 56.400 0.042 0.000 0.801 6 E CB -0.057 29.653 29.700 0.016 0.000 0.743 6 E HN 0.405 nan 8.360 nan 0.000 0.453 7 I N 0.448 121.052 120.570 0.057 0.000 2.286 7 I HA -0.248 3.920 4.170 -0.003 0.000 0.245 7 I C 2.340 178.528 176.117 0.118 0.000 1.104 7 I CA 0.685 62.030 61.300 0.075 0.000 1.397 7 I CB -0.203 37.834 38.000 0.062 0.000 1.072 7 I HN 0.172 nan 8.210 nan 0.000 0.417 8 I N 0.977 121.614 120.570 0.111 0.000 2.151 8 I HA -0.357 3.811 4.170 -0.003 0.000 0.243 8 I C 2.124 178.367 176.117 0.209 0.000 1.080 8 I CA 1.603 62.974 61.300 0.119 0.000 1.339 8 I CB -0.459 37.545 38.000 0.006 0.000 1.039 8 I HN 0.257 nan 8.210 nan 0.000 0.409 9 D N 0.500 121.015 120.400 0.192 0.000 2.097 9 D HA -0.161 4.477 4.640 -0.003 0.000 0.197 9 D C 2.141 178.519 176.300 0.130 0.000 0.984 9 D CA 1.151 55.255 54.000 0.175 0.000 0.826 9 D CB -0.291 40.610 40.800 0.168 0.000 0.973 9 D HN 0.409 nan 8.370 nan 0.000 0.460 10 E N 0.245 120.510 120.200 0.109 0.000 2.085 10 E HA -0.118 4.230 4.350 -0.003 0.000 0.194 10 E C 2.335 178.985 176.600 0.083 0.000 0.994 10 E CA 0.541 56.989 56.400 0.081 0.000 0.801 10 E CB -0.086 29.652 29.700 0.064 0.000 0.743 10 E HN 0.293 nan 8.360 nan 0.000 0.453 11 L N 0.114 121.409 121.223 0.120 0.000 2.156 11 L HA -0.046 4.292 4.340 -0.003 0.000 0.208 11 L C 2.549 179.457 176.870 0.064 0.000 1.095 11 L CA 0.930 55.831 54.840 0.102 0.000 0.770 11 L CB -0.563 41.587 42.059 0.152 0.000 0.914 11 L HN 0.207 nan 8.230 nan 0.000 0.439 12 G N 0.384 109.268 108.800 0.141 0.000 2.404 12 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.215 12 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.215 12 G C 1.635 176.550 174.900 0.025 0.000 1.174 12 G CA 0.848 45.995 45.100 0.078 0.000 0.780 12 G HN 0.277 nan 8.290 nan 0.000 0.537 13 K N 0.085 120.513 120.400 0.045 0.000 2.020 13 K HA -0.209 4.109 4.320 -0.003 0.000 0.212 13 K C 2.490 179.096 176.600 0.010 0.000 1.050 13 K CA 1.974 58.276 56.287 0.025 0.000 0.929 13 K CB -0.320 32.201 32.500 0.035 0.000 0.714 13 K HN 0.423 nan 8.250 nan 0.000 0.443 14 Q N -0.277 119.530 119.800 0.012 0.000 2.050 14 Q HA -0.170 4.168 4.340 -0.003 0.000 0.202 14 Q C 1.977 177.968 176.000 -0.014 0.000 0.980 14 Q CA 1.643 57.447 55.803 0.002 0.000 0.840 14 Q CB -0.234 28.509 28.738 0.009 0.000 0.898 14 Q HN 0.486 nan 8.270 nan 0.000 0.424 15 A N 1.031 123.832 122.820 -0.031 0.000 1.933 15 A HA -0.217 4.101 4.320 -0.003 0.000 0.218 15 A C 2.003 179.558 177.584 -0.049 0.000 1.175 15 A CA 1.720 53.723 52.037 -0.055 0.000 0.628 15 A CB -0.485 18.450 19.000 -0.107 0.000 0.814 15 A HN 0.383 nan 8.150 nan 0.000 0.444 16 K N -0.226 120.150 120.400 -0.040 0.000 2.057 16 K HA -0.143 4.175 4.320 -0.003 0.000 0.206 16 K C 1.810 178.397 176.600 -0.022 0.000 1.050 16 K CA 1.590 57.858 56.287 -0.032 0.000 0.935 16 K CB -0.145 32.340 32.500 -0.024 0.000 0.715 16 K HN 0.584 nan 8.250 nan 0.000 0.439 17 E N -0.098 120.093 120.200 -0.015 0.000 2.208 17 E HA -0.146 4.202 4.350 -0.003 0.000 0.193 17 E C 1.681 178.274 176.600 -0.012 0.000 0.988 17 E CA 0.953 57.347 56.400 -0.010 0.000 0.828 17 E CB 0.255 29.952 29.700 -0.005 0.000 0.763 17 E HN 0.398 nan 8.360 nan 0.000 0.478 18 Q N -0.383 119.407 119.800 -0.016 0.000 2.317 18 Q HA 0.086 4.424 4.340 -0.003 0.000 0.220 18 Q C 0.089 176.078 176.000 -0.019 0.000 0.873 18 Q CA -0.138 55.656 55.803 -0.015 0.000 0.936 18 Q CB 0.569 29.299 28.738 -0.014 0.000 1.105 18 Q HN 0.087 nan 8.270 nan 0.000 0.520 19 N N 1.719 120.404 118.700 -0.025 0.000 2.721 19 N HA -0.192 4.546 4.740 -0.003 0.000 0.249 19 N C -1.288 174.204 175.510 -0.029 0.000 1.072 19 N CA 1.373 54.407 53.050 -0.028 0.000 0.710 19 N CB -0.661 37.813 38.487 -0.022 0.000 0.993 19 N HN 0.468 nan 8.380 nan 0.000 0.547 20 K N -1.528 118.853 120.400 -0.032 0.000 2.522 20 K HA 0.487 4.805 4.320 -0.003 0.000 0.275 20 K C -0.426 176.150 176.600 -0.041 0.000 1.006 20 K CA -1.022 55.246 56.287 -0.031 0.000 0.890 20 K CB 0.782 33.270 32.500 -0.020 0.000 1.475 20 K HN 0.005 nan 8.250 nan 0.000 0.441 21 I N 1.526 122.074 120.570 -0.037 0.000 2.752 21 I HA 0.054 4.222 4.170 -0.003 0.000 0.289 21 I C 0.032 176.130 176.117 -0.033 0.000 1.197 21 I CA 0.327 61.600 61.300 -0.044 0.000 1.432 21 I CB 0.704 38.687 38.000 -0.027 0.000 1.359 21 I HN 0.683 nan 8.210 nan 0.000 0.571 22 A N 5.564 128.357 122.820 -0.044 0.000 2.318 22 A HA 0.767 5.086 4.320 -0.003 0.000 0.317 22 A C -0.393 177.191 177.584 -0.001 0.000 1.159 22 A CA -0.371 51.655 52.037 -0.019 0.000 0.799 22 A CB 1.004 19.991 19.000 -0.021 0.000 1.194 22 A HN 0.625 nan 8.150 nan 0.000 0.479 23 S N 0.635 116.348 115.700 0.022 0.000 2.568 23 S HA 0.861 5.329 4.470 -0.003 0.000 0.293 23 S C -0.334 174.297 174.600 0.052 0.000 1.089 23 S CA -0.684 57.543 58.200 0.045 0.000 0.945 23 S CB 1.883 65.112 63.200 0.047 0.000 1.077 23 S HN 0.819 nan 8.310 nan 0.000 0.485 24 R N 1.166 121.708 120.500 0.069 0.000 2.604 24 R HA 0.467 4.805 4.340 -0.003 0.000 0.270 24 R C -1.626 174.714 176.300 0.066 0.000 1.052 24 R CA -0.516 55.618 56.100 0.057 0.000 0.902 24 R CB 0.832 31.164 30.300 0.053 0.000 1.233 24 R HN 0.669 nan 8.270 nan 0.000 0.455 25 I N 5.175 125.774 120.570 0.049 0.000 2.598 25 I HA 0.070 4.238 4.170 -0.003 0.000 0.284 25 I C 0.000 176.131 176.117 0.023 0.000 1.140 25 I CA 0.092 61.422 61.300 0.050 0.000 1.420 25 I CB 0.545 38.561 38.000 0.026 0.000 1.387 25 I HN 0.408 nan 8.210 nan 0.000 0.553 26 L N 7.956 129.181 121.223 0.003 0.000 2.265 26 L HA 0.272 4.610 4.340 -0.003 0.000 0.288 26 L C 0.411 177.240 176.870 -0.068 0.000 1.058 26 L CA -0.573 54.237 54.840 -0.050 0.000 0.809 26 L CB 0.381 42.357 42.059 -0.139 0.000 1.179 26 L HN 0.490 nan 8.230 nan 0.000 0.429 27 K N 5.750 126.126 120.400 -0.041 0.000 2.333 27 K HA 0.358 4.676 4.320 -0.003 0.000 0.241 27 K C -0.287 176.296 176.600 -0.029 0.000 1.193 27 K CA -0.147 56.123 56.287 -0.028 0.000 1.142 27 K CB 0.091 32.585 32.500 -0.009 0.000 1.731 27 K HN 0.538 nan 8.250 nan 0.000 0.344 28 I N 2.097 122.622 120.570 -0.075 0.000 2.471 28 I HA 0.018 4.186 4.170 -0.003 0.000 0.286 28 I C 0.862 176.979 176.117 0.001 0.000 1.079 28 I CA -0.154 61.111 61.300 -0.058 0.000 1.398 28 I CB 0.399 38.282 38.000 -0.195 0.000 1.403 28 I HN 0.205 nan 8.210 nan 0.000 0.530 29 K N 4.653 125.079 120.400 0.043 0.000 2.448 29 K HA 0.189 4.507 4.320 -0.003 0.000 0.278 29 K C 1.079 177.701 176.600 0.036 0.000 1.009 29 K CA 1.031 57.342 56.287 0.040 0.000 0.995 29 K CB 0.442 32.973 32.500 0.051 0.000 0.917 29 K HN 0.912 nan 8.250 nan 0.000 0.481 30 G N 3.444 112.259 108.800 0.025 0.000 2.217 30 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.246 30 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.246 30 G C 0.235 175.147 174.900 0.020 0.000 0.990 30 G CA -0.018 45.096 45.100 0.024 0.000 0.627 30 G HN 0.597 nan 8.290 nan 0.000 0.522 31 I N 1.404 121.984 120.570 0.015 0.000 2.517 31 I HA 0.149 4.317 4.170 -0.003 0.000 0.285 31 I C 1.576 177.701 176.117 0.014 0.000 1.106 31 I CA 0.215 61.522 61.300 0.012 0.000 1.402 31 I CB 1.115 39.116 38.000 0.002 0.000 1.399 31 I HN 0.120 nan 8.210 nan 0.000 0.535 32 K N 4.769 125.178 120.400 0.016 0.000 2.099 32 K HA 0.030 4.348 4.320 -0.003 0.000 0.203 32 K C 1.941 178.554 176.600 0.021 0.000 1.047 32 K CA 0.790 57.087 56.287 0.017 0.000 0.963 32 K CB 0.286 32.795 32.500 0.016 0.000 0.759 32 K HN 0.511 nan 8.250 nan 0.000 0.451 33 R N 0.040 120.555 120.500 0.025 0.000 2.428 33 R HA 0.247 4.585 4.340 -0.003 0.000 0.193 33 R C 0.166 176.495 176.300 0.048 0.000 0.852 33 R CA -0.036 56.084 56.100 0.034 0.000 1.055 33 R CB 0.656 30.974 30.300 0.029 0.000 1.343 33 R HN -0.029 nan 8.270 nan 0.000 0.655 34 I N 2.808 123.402 120.570 0.040 0.000 2.588 34 I HA 0.071 4.239 4.170 -0.003 0.000 0.283 34 I C -0.228 175.932 176.117 0.073 0.000 1.119 34 I CA -0.299 61.030 61.300 0.049 0.000 1.419 34 I CB 1.620 39.633 38.000 0.022 0.000 1.394 34 I HN -0.138 nan 8.210 nan 0.000 0.562 35 V N 7.280 127.274 119.914 0.134 0.000 2.394 35 V HA 0.275 4.393 4.120 -0.003 0.000 0.282 35 V C 0.084 176.304 176.094 0.210 0.000 1.031 35 V CA -0.652 61.763 62.300 0.191 0.000 0.881 35 V CB 1.531 33.557 31.823 0.339 0.000 0.982 35 V HN 0.389 nan 8.190 nan 0.000 0.451 36 V N 5.162 125.151 119.914 0.125 0.000 2.427 36 V HA 0.513 4.631 4.120 -0.003 0.000 0.286 36 V C -0.128 176.045 176.094 0.132 0.000 1.034 36 V CA -0.438 61.916 62.300 0.090 0.000 0.893 36 V CB 1.411 33.197 31.823 -0.062 0.000 0.982 36 V HN 0.972 nan 8.190 nan 0.000 0.452 37 Q N 3.468 123.386 119.800 0.197 0.000 2.347 37 Q HA 0.638 4.976 4.340 -0.003 0.000 0.271 37 Q C -1.860 174.240 176.000 0.167 0.000 1.064 37 Q CA -0.840 55.072 55.803 0.181 0.000 0.800 37 Q CB 2.374 31.235 28.738 0.204 0.000 1.304 37 Q HN 0.672 nan 8.270 nan 0.000 0.438 38 L N 3.955 125.265 121.223 0.145 0.000 2.295 38 L HA 0.554 4.892 4.340 -0.003 0.000 0.285 38 L C -1.441 175.525 176.870 0.160 0.000 1.035 38 L CA 0.015 54.963 54.840 0.180 0.000 0.806 38 L CB 1.329 43.501 42.059 0.188 0.000 1.214 38 L HN 0.669 nan 8.230 nan 0.000 0.426 39 N N 4.251 123.045 118.700 0.156 0.000 2.258 39 N HA 0.662 5.400 4.740 -0.003 0.000 0.299 39 N C -1.319 174.154 175.510 -0.062 0.000 1.047 39 N CA -0.555 52.531 53.050 0.061 0.000 0.814 39 N CB 2.133 40.652 38.487 0.053 0.000 1.413 39 N HN 0.691 nan 8.380 nan 0.000 0.478 40 A N 1.590 124.287 122.820 -0.206 0.000 2.271 40 A HA 0.567 4.885 4.320 -0.003 0.000 0.317 40 A C -0.415 176.978 177.584 -0.318 0.000 1.245 40 A CA -0.577 51.128 52.037 -0.553 0.000 0.857 40 A CB 0.489 19.163 19.000 -0.542 0.000 1.175 40 A HN 0.394 nan 8.150 nan 0.000 0.512 41 V N 5.400 125.126 119.914 -0.314 0.000 2.378 41 V HA 0.378 4.496 4.120 -0.003 0.000 0.288 41 V C -2.452 173.546 176.094 -0.160 0.000 1.016 41 V CA -1.686 60.511 62.300 -0.171 0.000 0.840 41 V CB 1.500 33.259 31.823 -0.106 0.000 0.994 41 V HN 0.780 nan 8.190 nan 0.000 0.431 42 P HA 0.441 nan 4.420 nan 0.000 0.279 42 P C -0.445 176.816 177.300 -0.064 0.000 1.239 42 P CA -0.261 62.783 63.100 -0.093 0.000 0.789 42 P CB 1.675 33.330 31.700 -0.074 0.000 0.933 43 Q N 0.853 120.620 119.800 -0.054 0.000 2.563 43 Q HA 0.194 4.532 4.340 -0.003 0.000 0.186 43 Q C -0.111 175.871 176.000 -0.030 0.000 0.805 43 Q CA 0.824 56.605 55.803 -0.036 0.000 0.828 43 Q CB -0.189 28.531 28.738 -0.030 0.000 1.157 43 Q HN 0.448 nan 8.270 nan 0.000 0.619 47 I N 2.993 123.514 120.570 -0.082 0.000 2.433 47 I HA 0.478 4.646 4.170 -0.003 0.000 0.292 47 I C -0.426 175.591 176.117 -0.166 0.000 1.001 47 I CA -0.955 60.251 61.300 -0.158 0.000 1.119 47 I CB 1.390 39.276 38.000 -0.189 0.000 1.289 47 I HN 0.267 nan 8.210 nan 0.000 0.438 48 R N 5.355 125.717 120.500 -0.229 0.000 2.670 48 R HA 0.525 4.863 4.340 -0.003 0.000 0.289 48 R C -1.511 174.608 176.300 -0.303 0.000 0.965 48 R CA -0.963 55.041 56.100 -0.159 0.000 0.899 48 R CB 2.028 32.295 30.300 -0.055 0.000 1.173 48 R HN 0.429 nan 8.270 nan 0.000 0.456 49 Y N 0.139 120.278 120.300 -0.268 0.000 2.420 49 Y HA 0.406 4.955 4.550 -0.001 0.000 0.334 49 Y C 0.747 176.612 175.900 -0.058 0.000 1.094 49 Y CA -0.150 57.779 58.100 -0.286 0.000 1.126 49 Y CB 2.123 40.231 38.460 -0.588 0.000 1.217 49 Y HN 0.654 nan 8.280 nan 0.000 0.462 50 S N 1.883 117.724 115.700 0.235 0.000 2.588 50 S HA 0.761 5.229 4.470 -0.003 0.000 0.275 50 S C -1.604 173.179 174.600 0.307 0.000 1.130 50 S CA -1.053 57.352 58.200 0.341 0.000 0.855 50 S CB 1.325 64.645 63.200 0.200 0.000 1.116 50 S HN 0.553 nan 8.310 nan 0.000 0.472 51 L N 2.162 123.559 121.223 0.290 0.000 2.307 51 L HA 0.683 5.021 4.340 -0.003 0.000 0.284 51 L C 0.099 177.038 176.870 0.115 0.000 1.023 51 L CA -0.468 54.496 54.840 0.207 0.000 0.810 51 L CB 2.041 44.227 42.059 0.211 0.000 1.231 51 L HN 1.009 nan 8.230 nan 0.000 0.423 52 T N 0.579 115.190 114.554 0.094 0.000 2.887 52 T HA 0.775 5.123 4.350 -0.003 0.000 0.288 52 T C -0.381 174.199 174.700 -0.200 0.000 1.021 52 T CA -0.771 61.299 62.100 -0.050 0.000 1.000 52 T CB 1.980 70.845 68.868 -0.004 0.000 1.034 52 T HN 0.458 nan 8.240 nan 0.000 0.467 53 I N -0.596 119.707 120.570 -0.445 0.000 2.648 53 I HA 0.738 4.906 4.170 -0.003 0.000 0.304 53 I C -0.692 174.957 176.117 -0.780 0.000 1.009 53 I CA -1.067 59.993 61.300 -0.400 0.000 1.114 53 I CB 1.739 39.642 38.000 -0.162 0.000 1.293 53 I HN 0.669 nan 8.210 nan 0.000 0.449 54 H N 2.321 121.348 119.070 -0.072 0.000 2.996 54 H HA 0.368 4.921 4.556 -0.004 0.000 0.368 54 H C -0.903 174.424 175.328 -0.002 0.000 1.185 54 H CA -0.788 55.180 56.048 -0.134 0.000 1.160 54 H CB 2.146 31.677 29.762 -0.385 0.000 1.820 54 H HN 0.847 nan 8.280 nan 0.000 0.547 55 S N 0.708 116.480 115.700 0.120 0.000 2.652 55 S HA 0.122 4.590 4.470 -0.003 0.000 0.270 55 S C 0.944 175.691 174.600 0.244 0.000 1.243 55 S CA -0.525 57.758 58.200 0.137 0.000 0.999 55 S CB 1.964 65.212 63.200 0.079 0.000 0.973 55 S HN 0.692 nan 8.310 nan 0.000 0.544 56 Q N 0.824 120.729 119.800 0.175 0.000 2.137 56 Q HA -0.056 4.282 4.340 -0.003 0.000 0.198 56 Q C 1.893 177.970 176.000 0.129 0.000 0.960 56 Q CA 1.291 57.186 55.803 0.153 0.000 0.847 56 Q CB -0.196 28.590 28.738 0.081 0.000 0.915 56 Q HN 0.863 nan 8.270 nan 0.000 0.448 57 N N -0.108 118.653 118.700 0.101 0.000 2.376 57 N HA -0.067 4.671 4.740 -0.003 0.000 0.177 57 N C 0.282 175.844 175.510 0.086 0.000 1.024 57 N CA 0.687 53.782 53.050 0.074 0.000 0.893 57 N CB 0.107 38.624 38.487 0.051 0.000 0.980 57 N HN 0.041 nan 8.380 nan 0.000 0.439 58 N N -0.062 118.703 118.700 0.107 0.000 2.733 58 N HA 0.141 4.879 4.740 -0.003 0.000 0.271 58 N C -0.362 175.226 175.510 0.130 0.000 1.720 58 N CA -0.441 52.668 53.050 0.099 0.000 0.803 58 N CB 0.153 38.673 38.487 0.056 0.000 1.208 58 N HN 0.004 nan 8.380 nan 0.000 0.498 59 F N 1.613 121.582 119.950 0.032 0.000 2.126 59 F HA -0.085 4.441 4.527 -0.003 0.000 0.299 59 F C 1.991 177.827 175.800 0.060 0.000 1.096 59 F CA 1.753 59.776 58.000 0.038 0.000 1.255 59 F CB 0.435 39.427 39.000 -0.014 0.000 0.997 59 F HN 0.160 nan 8.300 nan 0.000 0.479 60 R N 0.018 120.539 120.500 0.035 0.000 2.240 60 R HA 0.031 4.369 4.340 -0.003 0.000 0.203 60 R C 0.730 177.011 176.300 -0.030 0.000 1.011 60 R CA 0.256 56.334 56.100 -0.037 0.000 1.007 60 R CB 0.000 30.330 30.300 0.050 0.000 0.911 60 R HN 0.215 nan 8.270 nan 0.000 0.468 61 K N 0.953 121.349 120.400 -0.007 0.000 2.118 61 K HA 0.031 4.349 4.320 -0.003 0.000 0.240 61 K C 0.131 176.714 176.600 -0.028 0.000 1.035 61 K CA -0.302 55.980 56.287 -0.008 0.000 0.899 61 K CB 0.429 32.932 32.500 0.006 0.000 1.085 61 K HN -0.067 nan 8.250 nan 0.000 0.498 62 Q N 1.539 121.320 119.800 -0.032 0.000 2.332 62 Q HA 0.117 4.455 4.340 -0.003 0.000 0.263 62 Q C -0.448 175.521 176.000 -0.051 0.000 0.979 62 Q CA -0.147 55.624 55.803 -0.054 0.000 0.885 62 Q CB 0.677 29.389 28.738 -0.043 0.000 1.218 62 Q HN 0.480 nan 8.270 nan 0.000 0.405 63 I N 2.730 123.252 120.570 -0.080 0.000 2.588 63 I HA 0.188 4.356 4.170 -0.003 0.000 0.283 63 I C 0.030 176.125 176.117 -0.037 0.000 1.119 63 I CA 0.246 61.513 61.300 -0.055 0.000 1.419 63 I CB 0.535 38.488 38.000 -0.078 0.000 1.394 63 I HN 0.755 nan 8.210 nan 0.000 0.562 64 G N 8.278 117.068 108.800 -0.018 0.000 2.428 64 G HA2 0.490 4.448 3.960 -0.003 0.000 0.320 64 G HA3 0.490 4.448 3.960 -0.003 0.000 0.320 64 G C -0.457 174.438 174.900 -0.008 0.000 1.098 64 G CA -0.569 44.524 45.100 -0.012 0.000 0.984 64 G HN 0.602 nan 8.290 nan 0.000 0.444 65 I N 2.142 122.705 120.570 -0.012 0.000 2.575 65 I HA 0.364 4.532 4.170 -0.003 0.000 0.285 65 I C 1.110 177.225 176.117 -0.003 0.000 1.085 65 I CA 0.072 61.367 61.300 -0.008 0.000 1.403 65 I CB 1.572 39.565 38.000 -0.012 0.000 1.409 65 I HN 0.551 nan 8.210 nan 0.000 0.557 66 T N 1.582 116.137 114.554 0.001 0.000 2.887 66 T HA 0.453 4.801 4.350 -0.003 0.000 0.292 66 T C -2.273 172.429 174.700 0.003 0.000 1.087 66 T CA -1.807 60.294 62.100 0.002 0.000 1.009 66 T CB 1.793 70.664 68.868 0.005 0.000 1.203 66 T HN 0.220 nan 8.240 nan 0.000 0.518 67 P HA -0.025 nan 4.420 nan 0.000 0.220 67 P C 1.238 178.542 177.300 0.005 0.000 1.148 67 P CA 0.899 64.001 63.100 0.004 0.000 0.803 67 P CB -0.013 31.690 31.700 0.004 0.000 0.782 68 Q N -0.537 119.267 119.800 0.006 0.000 2.364 68 Q HA -0.110 4.228 4.340 -0.003 0.000 0.209 68 Q C 1.234 177.239 176.000 0.009 0.000 0.977 68 Q CA 1.071 56.878 55.803 0.008 0.000 0.885 68 Q CB -0.899 27.844 28.738 0.009 0.000 0.941 68 Q HN 0.327 nan 8.270 nan 0.000 0.464 69 D N -0.511 119.894 120.400 0.008 0.000 2.349 69 D HA 0.071 4.709 4.640 -0.003 0.000 0.224 69 D C 1.309 177.614 176.300 0.009 0.000 1.029 69 D CA 0.613 54.618 54.000 0.009 0.000 0.879 69 D CB 0.119 40.923 40.800 0.006 0.000 0.906 69 D HN 0.251 nan 8.370 nan 0.000 0.528 70 A N 1.168 123.994 122.820 0.008 0.000 1.865 70 A HA -0.255 4.063 4.320 -0.003 0.000 0.217 70 A C 2.181 179.773 177.584 0.012 0.000 1.191 70 A CA 1.657 53.700 52.037 0.009 0.000 0.623 70 A CB -0.353 18.651 19.000 0.008 0.000 0.826 70 A HN 0.097 nan 8.150 nan 0.000 0.444 71 E N 0.335 120.543 120.200 0.013 0.000 2.077 71 E HA -0.168 4.180 4.350 -0.003 0.000 0.193 71 E C 1.501 178.113 176.600 0.020 0.000 0.989 71 E CA 1.585 57.994 56.400 0.016 0.000 0.800 71 E CB -0.382 29.327 29.700 0.015 0.000 0.746 71 E HN 0.527 nan 8.360 nan 0.000 0.452 72 D N -0.078 120.333 120.400 0.018 0.000 2.116 72 D HA -0.174 4.464 4.640 -0.003 0.000 0.193 72 D C 2.036 178.349 176.300 0.022 0.000 0.998 72 D CA 1.071 55.082 54.000 0.019 0.000 0.836 72 D CB -0.302 40.507 40.800 0.015 0.000 0.951 72 D HN 0.232 nan 8.370 nan 0.000 0.449 73 L N 0.428 121.662 121.223 0.018 0.000 2.042 73 L HA -0.195 4.143 4.340 -0.003 0.000 0.210 73 L C 2.367 179.256 176.870 0.031 0.000 1.076 73 L CA 1.254 56.106 54.840 0.020 0.000 0.749 73 L CB -0.307 41.759 42.059 0.013 0.000 0.893 73 L HN 0.033 nan 8.230 nan 0.000 0.432 74 K N 0.053 120.471 120.400 0.029 0.000 2.057 74 K HA -0.156 4.162 4.320 -0.003 0.000 0.207 74 K C 2.080 178.712 176.600 0.052 0.000 1.049 74 K CA 1.155 57.463 56.287 0.035 0.000 0.931 74 K CB -0.190 32.326 32.500 0.027 0.000 0.714 74 K HN 0.269 nan 8.250 nan 0.000 0.440 75 L N 0.729 121.984 121.223 0.054 0.000 2.141 75 L HA -0.144 4.194 4.340 -0.003 0.000 0.209 75 L C 2.277 179.216 176.870 0.115 0.000 1.094 75 L CA 0.894 55.779 54.840 0.074 0.000 0.763 75 L CB -0.346 41.747 42.059 0.056 0.000 0.908 75 L HN 0.173 nan 8.230 nan 0.000 0.437 76 I N -0.083 120.541 120.570 0.091 0.000 2.202 76 I HA -0.270 3.898 4.170 -0.003 0.000 0.242 76 I C 2.855 179.087 176.117 0.192 0.000 1.091 76 I CA 1.117 62.491 61.300 0.124 0.000 1.368 76 I CB -0.520 37.517 38.000 0.062 0.000 1.058 76 I HN 0.185 nan 8.210 nan 0.000 0.410 77 A N 0.623 123.514 122.820 0.118 0.000 1.917 77 A HA -0.276 4.042 4.320 -0.003 0.000 0.219 77 A C 2.212 179.859 177.584 0.105 0.000 1.182 77 A CA 2.071 54.165 52.037 0.094 0.000 0.633 77 A CB -0.685 18.347 19.000 0.053 0.000 0.819 77 A HN 0.486 nan 8.150 nan 0.000 0.448 78 E N -1.636 118.631 120.200 0.112 0.000 2.106 78 E HA -0.134 4.214 4.350 -0.003 0.000 0.192 78 E C 1.760 178.438 176.600 0.130 0.000 0.984 78 E CA 1.123 57.578 56.400 0.092 0.000 0.806 78 E CB -0.262 29.484 29.700 0.077 0.000 0.750 78 E HN 0.745 nan 8.360 nan 0.000 0.458 79 F N 1.631 121.628 119.950 0.078 0.000 2.095 79 F HA -0.215 4.310 4.527 -0.004 0.000 0.298 79 F C 1.885 177.811 175.800 0.209 0.000 1.104 79 F CA 1.357 59.456 58.000 0.165 0.000 1.232 79 F CB -0.172 38.934 39.000 0.176 0.000 0.987 79 F HN -0.092 nan 8.300 nan 0.000 0.475 80 L N 0.211 121.538 121.223 0.175 0.000 2.042 80 L HA -0.219 4.119 4.340 -0.003 0.000 0.210 80 L C 2.431 179.272 176.870 -0.048 0.000 1.076 80 L CA 1.842 56.701 54.840 0.031 0.000 0.749 80 L CB -0.802 41.325 42.059 0.112 0.000 0.893 80 L HN 0.227 nan 8.230 nan 0.000 0.432 81 E N -0.037 120.145 120.200 -0.029 0.000 2.106 81 E HA -0.243 4.105 4.350 -0.003 0.000 0.192 81 E C 2.122 178.656 176.600 -0.109 0.000 0.984 81 E CA 0.852 57.221 56.400 -0.052 0.000 0.806 81 E CB -0.009 29.672 29.700 -0.032 0.000 0.750 81 E HN 0.349 nan 8.360 nan 0.000 0.458 82 K N 0.247 120.537 120.400 -0.185 0.000 2.211 82 K HA -0.142 4.176 4.320 -0.003 0.000 0.203 82 K C 0.932 177.222 176.600 -0.516 0.000 1.050 82 K CA 1.202 57.275 56.287 -0.358 0.000 0.945 82 K CB 0.098 32.330 32.500 -0.446 0.000 0.732 82 K HN 0.194 nan 8.250 nan 0.000 0.451 83 Y N -0.338 119.834 120.300 -0.212 0.000 2.481 83 Y HA 0.138 4.686 4.550 -0.003 0.000 0.247 83 Y C 2.264 178.148 175.900 -0.026 0.000 1.151 83 Y CA -0.147 57.873 58.100 -0.134 0.000 1.238 83 Y CB 0.669 38.944 38.460 -0.309 0.000 1.179 83 Y HN 0.066 nan 8.280 nan 0.000 0.524 84 S N 0.553 116.279 115.700 0.043 0.000 2.372 84 S HA -0.231 4.237 4.470 -0.003 0.000 0.227 84 S C 1.621 176.255 174.600 0.056 0.000 1.044 84 S CA 2.326 60.543 58.200 0.028 0.000 1.050 84 S CB -0.214 62.976 63.200 -0.015 0.000 0.901 84 S HN 0.450 nan 8.310 nan 0.000 0.447 85 D N 0.052 120.492 120.400 0.066 0.000 2.097 85 D HA -0.038 4.600 4.640 -0.003 0.000 0.197 85 D C 1.577 177.955 176.300 0.129 0.000 0.984 85 D CA 0.967 55.012 54.000 0.075 0.000 0.826 85 D CB -0.627 40.208 40.800 0.059 0.000 0.973 85 D HN 0.493 nan 8.370 nan 0.000 0.460 86 F N 1.713 121.685 119.950 0.037 0.000 2.046 86 F HA -0.177 4.349 4.527 -0.002 0.000 0.297 86 F C 2.109 177.969 175.800 0.099 0.000 1.123 86 F CA 1.324 59.355 58.000 0.051 0.000 1.199 86 F CB -0.702 38.322 39.000 0.040 0.000 0.972 86 F HN -0.113 nan 8.300 nan 0.000 0.474 87 L N 0.439 121.557 121.223 -0.175 0.000 2.043 87 L HA -0.302 4.036 4.340 -0.003 0.000 0.212 87 L C 2.199 179.042 176.870 -0.046 0.000 1.075 87 L CA 1.681 56.399 54.840 -0.204 0.000 0.752 87 L CB -0.899 41.231 42.059 0.119 0.000 0.891 87 L HN 0.237 nan 8.230 nan 0.000 0.432 88 N N -0.635 118.082 118.700 0.029 0.000 2.459 88 N HA -0.123 4.615 4.740 -0.003 0.000 0.181 88 N C 1.670 177.191 175.510 0.019 0.000 1.046 88 N CA 0.765 53.850 53.050 0.058 0.000 0.904 88 N CB -0.022 38.493 38.487 0.048 0.000 0.964 88 N HN 0.393 nan 8.380 nan 0.000 0.444 89 E N -0.459 119.737 120.200 -0.007 0.000 2.122 89 E HA -0.065 4.283 4.350 -0.003 0.000 0.190 89 E C 1.343 177.925 176.600 -0.031 0.000 0.977 89 E CA 0.477 56.879 56.400 0.004 0.000 0.820 89 E CB -0.178 29.556 29.700 0.056 0.000 0.770 89 E HN 0.407 nan 8.360 nan 0.000 0.462 90 Y N 1.101 121.214 120.300 -0.311 0.000 2.397 90 Y HA -0.021 4.528 4.550 -0.002 0.000 0.292 90 Y C 1.035 176.745 175.900 -0.316 0.000 1.115 90 Y CA 0.272 58.141 58.100 -0.384 0.000 1.208 90 Y CB 0.642 38.580 38.460 -0.870 0.000 1.046 90 Y HN -0.173 nan 8.280 nan 0.000 0.552 91 V N -2.534 117.230 119.914 -0.250 0.000 3.167 91 V HA 0.553 4.671 4.120 -0.003 0.000 0.310 91 V C -1.240 174.767 176.094 -0.145 0.000 1.207 91 V CA -1.513 60.613 62.300 -0.290 0.000 1.059 91 V CB 2.209 33.685 31.823 -0.580 0.000 1.079 91 V HN -0.120 nan 8.190 nan 0.000 0.446 92 K N 0.972 121.310 120.400 -0.102 0.000 2.259 92 K HA 0.681 4.999 4.320 -0.003 0.000 0.252 92 K C -1.631 174.924 176.600 -0.075 0.000 0.936 92 K CA -0.273 56.012 56.287 -0.004 0.000 0.810 92 K CB 2.157 34.670 32.500 0.021 0.000 1.143 92 K HN 0.571 nan 8.250 nan 0.000 0.427 93 F N 0.389 120.390 119.950 0.085 0.000 2.403 93 F HA 0.204 4.729 4.527 -0.003 0.000 0.326 93 F C 1.039 176.876 175.800 0.060 0.000 1.081 93 F CA -0.436 57.623 58.000 0.097 0.000 1.041 93 F CB 1.400 40.445 39.000 0.074 0.000 1.234 93 F HN 0.351 nan 8.300 nan 0.000 0.503 94 T N 3.606 118.300 114.554 0.234 0.000 2.908 94 T HA 0.087 4.435 4.350 -0.003 0.000 0.301 94 T C -1.818 172.962 174.700 0.133 0.000 1.019 94 T CA -0.810 61.370 62.100 0.134 0.000 1.152 94 T CB -0.028 68.904 68.868 0.108 0.000 0.966 94 T HN 0.257 nan 8.240 nan 0.000 0.540 95 P HA 0.000 nan 4.420 nan 0.000 0.216 95 P CA 0.000 63.138 63.100 0.064 0.000 0.800 95 P CB 0.000 31.724 31.700 0.040 0.000 0.726