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 1cks_1_A DATA FIRST_RESID 2 DATA SEQUENCE AHKQIYYSDK YFDEHYEYRH VMLPRELSKQ VPKTHLMSEE EWRRLGVQQS DATA SEQUENCE LGWVHYMIHE PEPHILLFRR PLPK 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 0.000 2 A C 0.000 177.571 177.584 -0.021 0.000 0.000 2 A CA 0.000 52.006 52.037 -0.052 0.000 0.000 2 A CB 0.000 18.985 19.000 -0.025 0.000 0.000 3 H N 1.961 121.043 119.070 0.021 0.000 2.724 3 H HA 0.469 5.023 4.556 -0.004 0.000 0.278 3 H C -0.555 174.785 175.328 0.019 0.000 1.159 3 H CA 0.135 56.196 56.048 0.021 0.000 1.254 3 H CB 0.174 29.947 29.762 0.017 0.000 1.412 3 H HN 0.568 nan 8.280 nan 0.000 0.488 4 K N 1.795 122.279 120.400 0.140 0.000 2.482 4 K HA 0.284 4.601 4.320 -0.003 0.000 0.251 4 K C -0.733 175.905 176.600 0.062 0.000 0.936 4 K CA -1.035 55.299 56.287 0.078 0.000 0.791 4 K CB 2.172 34.703 32.500 0.052 0.000 1.213 4 K HN 0.380 nan 8.250 nan 0.000 0.428 5 Q N 3.875 123.698 119.800 0.038 0.000 2.369 5 Q HA 0.337 4.674 4.340 -0.003 0.000 0.247 5 Q C -0.509 175.486 176.000 -0.009 0.000 1.083 5 Q CA -0.204 55.616 55.803 0.028 0.000 0.905 5 Q CB 0.214 28.966 28.738 0.022 0.000 1.305 5 Q HN 0.507 nan 8.270 nan 0.000 0.465 6 I N 3.245 123.787 120.570 -0.048 0.000 2.359 6 I HA 0.206 4.374 4.170 -0.003 0.000 0.294 6 I C -0.758 175.176 176.117 -0.306 0.000 0.987 6 I CA -1.219 59.952 61.300 -0.216 0.000 1.225 6 I CB 0.787 38.604 38.000 -0.305 0.000 1.366 6 I HN 0.620 nan 8.210 nan 0.000 0.466 7 Y N 7.199 127.275 120.300 -0.373 0.000 2.327 7 Y HA 0.308 4.856 4.550 -0.003 0.000 0.336 7 Y C -1.056 174.573 175.900 -0.450 0.000 1.035 7 Y CA -0.460 57.467 58.100 -0.289 0.000 1.165 7 Y CB 0.468 38.833 38.460 -0.159 0.000 1.181 7 Y HN 0.306 nan 8.280 nan 0.000 0.494 8 Y N 4.606 124.470 120.300 -0.727 0.000 2.385 8 Y HA 0.265 4.814 4.550 -0.003 0.000 0.341 8 Y C 0.734 176.254 175.900 -0.633 0.000 0.965 8 Y CA -0.568 57.224 58.100 -0.513 0.000 1.180 8 Y CB 0.780 39.028 38.460 -0.353 0.000 1.139 8 Y HN 0.680 nan 8.280 nan 0.000 0.502 9 S N 1.715 117.278 115.700 -0.228 0.000 2.596 9 S HA 0.156 4.624 4.470 -0.003 0.000 0.260 9 S C -0.070 174.540 174.600 0.018 0.000 1.336 9 S CA -0.993 57.193 58.200 -0.023 0.000 0.993 9 S CB 0.742 64.058 63.200 0.193 0.000 0.923 9 S HN 0.548 nan 8.310 nan 0.000 0.567 10 D N 0.986 121.445 120.400 0.099 0.000 2.344 10 D HA 0.249 4.887 4.640 -0.003 0.000 0.244 10 D C 0.041 176.457 176.300 0.193 0.000 1.134 10 D CA -0.040 54.031 54.000 0.119 0.000 0.930 10 D CB 0.597 41.473 40.800 0.127 0.000 1.175 10 D HN 0.517 nan 8.370 nan 0.000 0.437 11 K N 0.636 121.156 120.400 0.199 0.000 2.202 11 K HA 0.282 4.600 4.320 -0.003 0.000 0.264 11 K C -0.450 176.366 176.600 0.361 0.000 1.010 11 K CA -0.356 56.079 56.287 0.247 0.000 0.940 11 K CB 0.689 33.357 32.500 0.280 0.000 0.983 11 K HN 0.381 nan 8.250 nan 0.000 0.475 12 Y N -0.657 119.779 120.300 0.228 0.000 2.634 12 Y HA 0.723 5.272 4.550 -0.003 0.000 0.340 12 Y C -0.820 175.289 175.900 0.348 0.000 1.058 12 Y CA -1.935 56.250 58.100 0.141 0.000 1.081 12 Y CB 0.905 39.366 38.460 0.001 0.000 1.295 12 Y HN 0.526 nan 8.280 nan 0.000 0.487 13 F N -0.815 119.317 119.950 0.304 0.000 2.645 13 F HA 0.778 5.303 4.527 -0.003 0.000 0.310 13 F C -1.169 174.803 175.800 0.287 0.000 1.102 13 F CA -1.032 57.121 58.000 0.255 0.000 0.952 13 F CB 1.461 40.521 39.000 0.100 0.000 1.326 13 F HN 0.595 nan 8.300 nan 0.000 0.456 14 D N -0.228 120.467 120.400 0.492 0.000 2.568 14 D HA 0.266 4.904 4.640 -0.003 0.000 0.219 14 D C 0.375 176.834 176.300 0.265 0.000 1.239 14 D CA -0.155 54.042 54.000 0.328 0.000 1.096 14 D CB 0.021 41.038 40.800 0.363 0.000 1.198 14 D HN 0.663 nan 8.370 nan 0.000 0.620 15 E N -1.629 118.632 120.200 0.102 0.000 2.371 15 E HA -0.024 4.324 4.350 -0.003 0.000 0.194 15 E C 0.974 177.265 176.600 -0.515 0.000 1.012 15 E CA 0.645 56.937 56.400 -0.180 0.000 0.860 15 E CB 0.125 29.666 29.700 -0.264 0.000 0.811 15 E HN 0.390 nan 8.360 nan 0.000 0.502 16 H N -2.175 116.906 119.070 0.020 0.000 3.400 16 H HA 0.190 4.744 4.556 -0.004 0.000 0.251 16 H C -0.290 174.738 175.328 -0.499 0.000 1.040 16 H CA 0.306 56.206 56.048 -0.246 0.000 1.175 16 H CB 0.804 30.373 29.762 -0.320 0.000 1.487 16 H HN 0.017 nan 8.280 nan 0.000 0.505 17 Y N 0.694 120.973 120.300 -0.035 0.000 2.605 17 Y HA 0.372 4.920 4.550 -0.003 0.000 0.343 17 Y C 0.030 175.746 175.900 -0.308 0.000 1.036 17 Y CA -1.043 56.883 58.100 -0.291 0.000 1.065 17 Y CB 2.259 40.350 38.460 -0.614 0.000 1.288 17 Y HN -0.093 nan 8.280 nan 0.000 0.481 18 E N 0.721 120.771 120.200 -0.251 0.000 2.227 18 E HA 0.568 4.916 4.350 -0.003 0.000 0.268 18 E C -2.048 174.344 176.600 -0.347 0.000 0.907 18 E CA -0.590 55.727 56.400 -0.137 0.000 0.786 18 E CB 1.419 31.042 29.700 -0.128 0.000 1.191 18 E HN 0.593 nan 8.360 nan 0.000 0.411 19 Y N 1.154 121.412 120.300 -0.070 0.000 2.553 19 Y HA 0.546 5.094 4.550 -0.003 0.000 0.347 19 Y C -0.102 175.566 175.900 -0.387 0.000 1.019 19 Y CA -0.997 56.910 58.100 -0.321 0.000 1.032 19 Y CB 2.205 40.028 38.460 -1.062 0.000 1.284 19 Y HN 0.440 nan 8.280 nan 0.000 0.466 20 R N 0.815 121.178 120.500 -0.228 0.000 2.643 20 R HA 0.465 4.803 4.340 -0.003 0.000 0.269 20 R C -2.031 174.148 176.300 -0.202 0.000 1.037 20 R CA -0.783 55.143 56.100 -0.290 0.000 0.894 20 R CB 1.671 31.600 30.300 -0.618 0.000 1.238 20 R HN 0.966 nan 8.270 nan 0.000 0.459 21 H N 0.557 119.645 119.070 0.030 0.000 2.499 21 H HA 0.541 5.095 4.556 -0.003 0.000 0.340 21 H C -0.806 174.448 175.328 -0.122 0.000 1.148 21 H CA -0.903 55.138 56.048 -0.012 0.000 1.215 21 H CB 2.390 32.175 29.762 0.038 0.000 1.529 21 H HN 0.103 nan 8.280 nan 0.000 0.510 22 V N 3.504 123.386 119.914 -0.054 0.000 2.588 22 V HA 0.201 4.319 4.120 -0.003 0.000 0.304 22 V C -0.791 175.201 176.094 -0.170 0.000 1.042 22 V CA -0.768 61.403 62.300 -0.214 0.000 0.877 22 V CB 1.585 33.238 31.823 -0.283 0.000 0.996 22 V HN 0.640 nan 8.190 nan 0.000 0.425 23 M N 5.979 125.488 119.600 -0.152 0.000 2.113 23 M HA 0.526 5.004 4.480 -0.003 0.000 0.352 23 M C -0.850 175.376 176.300 -0.123 0.000 1.170 23 M CA -0.267 54.978 55.300 -0.091 0.000 1.053 23 M CB 1.021 33.629 32.600 0.015 0.000 1.601 23 M HN 0.302 nan 8.290 nan 0.000 0.459 24 L N 6.566 127.723 121.223 -0.109 0.000 2.309 24 L HA 0.659 4.997 4.340 -0.003 0.000 0.282 24 L C -1.832 175.001 176.870 -0.062 0.000 1.036 24 L CA -1.808 52.977 54.840 -0.091 0.000 0.806 24 L CB 0.980 42.990 42.059 -0.081 0.000 1.220 24 L HN 0.532 nan 8.230 nan 0.000 0.429 25 P HA 0.016 nan 4.420 nan 0.000 0.265 25 P C 0.642 177.926 177.300 -0.027 0.000 1.187 25 P CA -0.184 62.897 63.100 -0.031 0.000 0.766 25 P CB 0.682 32.371 31.700 -0.018 0.000 0.820 26 R N 1.646 122.131 120.500 -0.024 0.000 2.165 26 R HA -0.234 4.103 4.340 -0.003 0.000 0.254 26 R C 1.767 178.061 176.300 -0.010 0.000 1.153 26 R CA 1.799 57.888 56.100 -0.017 0.000 0.971 26 R CB -0.017 30.274 30.300 -0.015 0.000 0.878 26 R HN 0.524 nan 8.270 nan 0.000 0.449 27 E N 0.153 120.350 120.200 -0.006 0.000 2.072 27 E HA -0.156 4.192 4.350 -0.003 0.000 0.190 27 E C 1.938 178.537 176.600 -0.001 0.000 0.982 27 E CA 0.669 57.069 56.400 -0.001 0.000 0.803 27 E CB -0.211 29.491 29.700 0.003 0.000 0.755 27 E HN 0.211 nan 8.360 nan 0.000 0.453 28 L N 1.224 122.445 121.223 -0.004 0.000 2.275 28 L HA -0.075 4.263 4.340 -0.003 0.000 0.215 28 L C 2.087 178.951 176.870 -0.010 0.000 1.119 28 L CA 1.112 55.950 54.840 -0.003 0.000 0.790 28 L CB -0.281 41.775 42.059 -0.006 0.000 0.919 28 L HN -0.064 nan 8.230 nan 0.000 0.443 29 S N -0.659 115.032 115.700 -0.016 0.000 2.382 29 S HA -0.200 4.268 4.470 -0.003 0.000 0.228 29 S C 1.871 176.467 174.600 -0.007 0.000 1.027 29 S CA 1.189 59.379 58.200 -0.018 0.000 0.991 29 S CB -0.251 62.938 63.200 -0.018 0.000 0.823 29 S HN 0.456 nan 8.310 nan 0.000 0.469 30 K N 1.151 121.550 120.400 -0.001 0.000 2.209 30 K HA -0.072 4.246 4.320 -0.003 0.000 0.204 30 K C 2.005 178.608 176.600 0.006 0.000 1.048 30 K CA 1.021 57.310 56.287 0.004 0.000 0.940 30 K CB -0.126 32.378 32.500 0.006 0.000 0.729 30 K HN 0.470 nan 8.250 nan 0.000 0.451 31 Q N 0.475 120.278 119.800 0.005 0.000 2.444 31 Q HA 0.033 4.371 4.340 -0.003 0.000 0.206 31 Q C -0.145 175.858 176.000 0.006 0.000 0.948 31 Q CA 0.084 55.894 55.803 0.010 0.000 0.946 31 Q CB 0.415 29.161 28.738 0.014 0.000 1.027 31 Q HN 0.024 nan 8.270 nan 0.000 0.513 32 V N 3.387 123.297 119.914 -0.006 0.000 2.508 32 V HA 0.104 4.222 4.120 -0.003 0.000 0.281 32 V C -1.976 174.102 176.094 -0.026 0.000 1.041 32 V CA -1.538 60.751 62.300 -0.019 0.000 1.016 32 V CB 0.495 32.299 31.823 -0.031 0.000 0.984 32 V HN 0.114 nan 8.190 nan 0.000 0.478 33 P HA 0.042 nan 4.420 nan 0.000 0.263 33 P C 0.450 177.684 177.300 -0.109 0.000 1.175 33 P CA 0.085 63.104 63.100 -0.136 0.000 0.761 33 P CB 0.431 31.866 31.700 -0.443 0.000 0.794 34 K N 1.120 121.488 120.400 -0.054 0.000 2.323 34 K HA 0.015 4.333 4.320 -0.003 0.000 0.197 34 K C 1.401 177.996 176.600 -0.010 0.000 1.043 34 K CA 1.190 57.467 56.287 -0.018 0.000 0.997 34 K CB -0.358 32.147 32.500 0.007 0.000 0.807 34 K HN 0.545 nan 8.250 nan 0.000 0.497 35 T N -0.605 113.952 114.554 0.005 0.000 3.065 35 T HA 0.026 4.374 4.350 -0.003 0.000 0.252 35 T C 0.686 175.466 174.700 0.134 0.000 1.099 35 T CA -0.029 62.122 62.100 0.085 0.000 1.063 35 T CB -0.269 68.694 68.868 0.158 0.000 0.948 35 T HN 0.280 nan 8.240 nan 0.000 0.506 36 H N -1.072 118.031 119.070 0.054 0.000 3.003 36 H HA 0.505 5.058 4.556 -0.004 0.000 0.327 36 H C -1.530 173.850 175.328 0.086 0.000 1.353 36 H CA -1.252 54.829 56.048 0.055 0.000 1.142 36 H CB 0.438 30.234 29.762 0.056 0.000 1.864 36 H HN 0.041 nan 8.280 nan 0.000 0.529 37 L N 1.039 122.322 121.223 0.100 0.000 2.466 37 L HA 0.327 4.665 4.340 -0.003 0.000 0.257 37 L C 0.823 177.887 176.870 0.325 0.000 1.189 37 L CA -0.632 54.266 54.840 0.097 0.000 0.813 37 L CB 0.436 42.462 42.059 -0.055 0.000 1.118 37 L HN 0.406 nan 8.230 nan 0.000 0.471 38 M N 0.804 120.741 119.600 0.561 0.000 2.277 38 M HA 0.243 4.721 4.480 -0.003 0.000 0.350 38 M C 0.257 176.813 176.300 0.426 0.000 1.180 38 M CA -0.362 55.198 55.300 0.434 0.000 1.103 38 M CB 1.710 34.535 32.600 0.376 0.000 1.577 38 M HN 0.739 nan 8.290 nan 0.000 0.459 39 S N 0.584 116.442 115.700 0.263 0.000 2.624 39 S HA 0.131 4.599 4.470 -0.003 0.000 0.263 39 S C 0.826 175.389 174.600 -0.060 0.000 1.287 39 S CA -0.619 57.666 58.200 0.141 0.000 0.990 39 S CB 1.094 64.329 63.200 0.058 0.000 0.950 39 S HN 0.853 nan 8.310 nan 0.000 0.561 40 E N 0.275 120.349 120.200 -0.210 0.000 2.110 40 E HA -0.214 4.134 4.350 -0.003 0.000 0.193 40 E C 1.893 177.979 176.600 -0.857 0.000 0.988 40 E CA 1.260 57.168 56.400 -0.820 0.000 0.804 40 E CB -0.149 29.299 29.700 -0.419 0.000 0.745 40 E HN 0.852 nan 8.360 nan 0.000 0.458 41 E N 0.281 120.243 120.200 -0.396 0.000 2.106 41 E HA -0.216 4.132 4.350 -0.003 0.000 0.192 41 E C 1.839 178.314 176.600 -0.209 0.000 0.984 41 E CA 0.984 57.219 56.400 -0.275 0.000 0.806 41 E CB 0.101 29.717 29.700 -0.140 0.000 0.750 41 E HN 0.321 nan 8.360 nan 0.000 0.458 42 E N 0.187 120.309 120.200 -0.130 0.000 2.051 42 E HA -0.182 4.166 4.350 -0.003 0.000 0.192 42 E C 2.020 178.652 176.600 0.055 0.000 0.991 42 E CA 1.575 57.974 56.400 -0.002 0.000 0.799 42 E CB -0.327 29.431 29.700 0.095 0.000 0.748 42 E HN 0.604 nan 8.360 nan 0.000 0.449 43 W N 0.611 121.935 121.300 0.040 0.000 2.518 43 W HA 0.044 4.702 4.660 -0.003 0.000 0.273 43 W C 1.489 178.026 176.519 0.030 0.000 1.247 43 W CA 0.009 57.361 57.345 0.013 0.000 1.288 43 W CB -0.490 28.969 29.460 -0.001 0.000 1.107 43 W HN -0.076 nan 8.180 nan 0.000 0.586 44 R N 0.947 121.390 120.500 -0.095 0.000 2.115 44 R HA -0.042 4.296 4.340 -0.003 0.000 0.230 44 R C 2.433 178.752 176.300 0.031 0.000 1.111 44 R CA 1.343 57.428 56.100 -0.024 0.000 0.976 44 R CB -0.343 29.814 30.300 -0.239 0.000 0.870 44 R HN 0.161 nan 8.270 nan 0.000 0.445 45 R N 0.368 120.869 120.500 0.002 0.000 2.189 45 R HA 0.001 4.339 4.340 -0.003 0.000 0.223 45 R C 2.101 178.431 176.300 0.050 0.000 1.092 45 R CA 0.637 56.749 56.100 0.019 0.000 0.989 45 R CB -0.074 30.231 30.300 0.008 0.000 0.876 45 R HN 0.228 nan 8.270 nan 0.000 0.457 46 L N -0.688 120.586 121.223 0.085 0.000 2.313 46 L HA 0.008 4.345 4.340 -0.003 0.000 0.214 46 L C 0.945 177.868 176.870 0.089 0.000 1.119 46 L CA 1.180 56.070 54.840 0.083 0.000 0.809 46 L CB 0.120 42.239 42.059 0.099 0.000 0.933 46 L HN 0.544 nan 8.230 nan 0.000 0.449 47 G N -0.615 108.257 108.800 0.120 0.000 2.168 47 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.197 47 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.197 47 G C 0.065 175.076 174.900 0.185 0.000 0.997 47 G CA -0.045 45.130 45.100 0.125 0.000 0.658 47 G HN 0.055 nan 8.290 nan 0.000 0.513 48 V N 2.105 122.173 119.914 0.257 0.000 2.427 48 V HA 0.409 4.527 4.120 -0.003 0.000 0.268 48 V C 0.210 176.518 176.094 0.357 0.000 1.046 48 V CA 0.120 62.606 62.300 0.309 0.000 0.970 48 V CB 1.515 33.477 31.823 0.233 0.000 1.001 48 V HN 0.328 nan 8.190 nan 0.000 0.476 49 Q N 6.045 126.006 119.800 0.269 0.000 2.508 49 Q HA 0.382 4.720 4.340 -0.003 0.000 0.247 49 Q C -0.368 175.558 176.000 -0.124 0.000 1.047 49 Q CA -0.182 55.685 55.803 0.107 0.000 0.783 49 Q CB 1.763 30.530 28.738 0.047 0.000 1.172 49 Q HN 0.966 nan 8.270 nan 0.000 0.515 50 Q N -0.585 119.239 119.800 0.040 0.000 2.501 50 Q HA 0.611 4.949 4.340 -0.003 0.000 0.288 50 Q C -0.714 175.442 176.000 0.260 0.000 1.051 50 Q CA -0.844 54.947 55.803 -0.020 0.000 0.788 50 Q CB 1.072 29.659 28.738 -0.253 0.000 1.469 50 Q HN 0.127 nan 8.270 nan 0.000 0.416 51 S N 0.721 116.613 115.700 0.321 0.000 2.560 51 S HA 0.137 4.605 4.470 -0.003 0.000 0.276 51 S C 0.427 175.289 174.600 0.436 0.000 1.350 51 S CA -0.324 58.069 58.200 0.322 0.000 1.024 51 S CB 0.013 63.348 63.200 0.226 0.000 0.864 51 S HN 0.382 nan 8.310 nan 0.000 0.536 52 L N 1.057 122.438 121.223 0.263 0.000 2.453 52 L HA 0.522 4.860 4.340 -0.003 0.000 0.261 52 L C 1.655 178.628 176.870 0.171 0.000 1.179 52 L CA 0.385 55.383 54.840 0.264 0.000 0.813 52 L CB 0.021 42.154 42.059 0.124 0.000 1.110 52 L HN 0.961 nan 8.230 nan 0.000 0.466 53 G N -0.298 108.619 108.800 0.197 0.000 2.279 53 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.223 53 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.223 53 G C -0.205 174.748 174.900 0.088 0.000 1.015 53 G CA -0.541 44.590 45.100 0.052 0.000 0.621 53 G HN 0.531 nan 8.290 nan 0.000 0.506 54 W N 0.999 122.414 121.300 0.192 0.000 2.251 54 W HA 0.495 5.154 4.660 -0.003 0.000 0.327 54 W C 0.395 177.037 176.519 0.206 0.000 1.361 54 W CA -0.434 56.968 57.345 0.095 0.000 1.234 54 W CB 1.048 30.454 29.460 -0.091 0.000 1.212 54 W HN 0.124 nan 8.180 nan 0.000 0.557 55 V N 4.041 124.219 119.914 0.440 0.000 2.459 55 V HA 0.073 4.191 4.120 -0.003 0.000 0.295 55 V C 0.194 176.530 176.094 0.403 0.000 1.029 55 V CA -1.094 61.450 62.300 0.407 0.000 0.874 55 V CB 1.222 33.211 31.823 0.277 0.000 0.985 55 V HN 0.450 nan 8.190 nan 0.000 0.438 56 H N 5.033 124.270 119.070 0.279 0.000 3.215 56 H HA 0.049 4.602 4.556 -0.004 0.000 0.253 56 H C 0.245 175.706 175.328 0.223 0.000 1.102 56 H CA 0.020 56.175 56.048 0.179 0.000 1.482 56 H CB 0.445 30.316 29.762 0.181 0.000 1.542 56 H HN 0.831 nan 8.280 nan 0.000 0.498 57 Y N 3.735 124.016 120.300 -0.032 0.000 2.442 57 Y HA 0.339 4.886 4.550 -0.003 0.000 0.250 57 Y C -0.389 175.438 175.900 -0.122 0.000 1.113 57 Y CA -0.742 57.313 58.100 -0.074 0.000 1.273 57 Y CB 0.513 38.964 38.460 -0.016 0.000 1.138 57 Y HN 0.393 nan 8.280 nan 0.000 0.522 58 M N 0.913 120.032 119.600 -0.802 0.000 2.465 58 M HA 0.421 4.899 4.480 -0.003 0.000 0.284 58 M C -2.030 174.065 176.300 -0.342 0.000 1.212 58 M CA -0.884 54.059 55.300 -0.594 0.000 0.910 58 M CB 1.920 34.069 32.600 -0.752 0.000 1.725 58 M HN -0.103 nan 8.290 nan 0.000 0.477 59 I N 3.509 123.969 120.570 -0.182 0.000 2.416 59 I HA 0.153 4.320 4.170 -0.003 0.000 0.288 59 I C 0.404 176.522 176.117 0.002 0.000 1.051 59 I CA 0.011 61.291 61.300 -0.033 0.000 1.375 59 I CB 0.421 38.403 38.000 -0.030 0.000 1.407 59 I HN 0.679 nan 8.210 nan 0.000 0.516 60 H N 6.351 125.396 119.070 -0.043 0.000 2.815 60 H HA -0.013 4.541 4.556 -0.003 0.000 0.350 60 H C 0.393 175.694 175.328 -0.046 0.000 1.080 60 H CA -0.236 55.782 56.048 -0.050 0.000 1.433 60 H CB 0.860 30.588 29.762 -0.057 0.000 1.432 60 H HN 0.528 nan 8.280 nan 0.000 0.592 61 E N 5.309 125.180 120.200 -0.550 0.000 2.820 61 E HA -0.051 4.297 4.350 -0.003 0.000 0.251 61 E C -2.329 174.113 176.600 -0.263 0.000 0.944 61 E CA -0.776 55.386 56.400 -0.397 0.000 0.955 61 E CB 0.269 29.684 29.700 -0.474 0.000 0.904 61 E HN 0.422 nan 8.360 nan 0.000 0.513 62 P HA 0.153 nan 4.420 nan 0.000 0.280 62 P C -0.477 176.781 177.300 -0.069 0.000 1.300 62 P CA -0.069 63.002 63.100 -0.049 0.000 0.785 62 P CB 0.560 32.260 31.700 -0.000 0.000 0.874 63 E N 5.064 125.211 120.200 -0.089 0.000 2.360 63 E HA 0.105 4.453 4.350 -0.003 0.000 0.269 63 E C -1.626 174.878 176.600 -0.159 0.000 1.022 63 E CA -1.712 54.623 56.400 -0.107 0.000 0.887 63 E CB 0.325 29.963 29.700 -0.102 0.000 0.990 63 E HN 0.355 nan 8.360 nan 0.000 0.426 64 P HA -0.078 nan 4.420 nan 0.000 0.271 64 P C -0.753 176.434 177.300 -0.188 0.000 1.233 64 P CA 0.497 63.575 63.100 -0.036 0.000 0.795 64 P CB 0.367 32.083 31.700 0.025 0.000 0.936 65 H N 0.928 119.996 119.070 -0.004 0.000 2.690 65 H HA 0.348 4.902 4.556 -0.003 0.000 0.289 65 H C 0.201 175.531 175.328 0.002 0.000 1.089 65 H CA -0.323 55.723 56.048 -0.004 0.000 1.299 65 H CB 0.233 29.994 29.762 -0.001 0.000 1.405 65 H HN 0.228 nan 8.280 nan 0.000 0.463 66 I N 5.105 125.695 120.570 0.035 0.000 2.336 66 I HA 0.156 4.324 4.170 -0.003 0.000 0.292 66 I C 0.047 176.170 176.117 0.009 0.000 0.991 66 I CA -0.453 60.864 61.300 0.028 0.000 1.227 66 I CB 1.381 39.378 38.000 -0.005 0.000 1.366 66 I HN 0.298 nan 8.210 nan 0.000 0.466 67 L N 7.073 128.314 121.223 0.030 0.000 2.295 67 L HA 0.497 4.835 4.340 -0.003 0.000 0.285 67 L C -0.495 176.305 176.870 -0.116 0.000 1.035 67 L CA -0.641 54.151 54.840 -0.080 0.000 0.806 67 L CB 1.374 43.441 42.059 0.013 0.000 1.214 67 L HN 0.417 nan 8.230 nan 0.000 0.426 68 L N 3.963 125.003 121.223 -0.306 0.000 2.265 68 L HA 0.481 4.819 4.340 -0.003 0.000 0.289 68 L C -0.873 175.725 176.870 -0.452 0.000 1.033 68 L CA -0.140 54.563 54.840 -0.229 0.000 0.814 68 L CB 0.691 42.656 42.059 -0.155 0.000 1.203 68 L HN 0.392 nan 8.230 nan 0.000 0.423 69 F N 2.569 122.516 119.950 -0.004 0.000 2.546 69 F HA 0.691 5.216 4.527 -0.003 0.000 0.320 69 F C 0.185 175.982 175.800 -0.005 0.000 1.076 69 F CA -0.755 57.242 58.000 -0.004 0.000 0.928 69 F CB 1.950 40.948 39.000 -0.003 0.000 1.189 69 F HN 0.419 nan 8.300 nan 0.000 0.465 70 R N 1.212 121.822 120.500 0.183 0.000 2.774 70 R HA 0.851 5.189 4.340 -0.003 0.000 0.272 70 R C -1.678 174.678 176.300 0.094 0.000 1.000 70 R CA -1.223 54.940 56.100 0.104 0.000 0.906 70 R CB 2.604 32.935 30.300 0.052 0.000 1.227 70 R HN 0.752 nan 8.270 nan 0.000 0.468 71 R N 1.857 122.393 120.500 0.059 0.000 2.574 71 R HA 0.413 4.751 4.340 -0.003 0.000 0.288 71 R C -2.360 173.956 176.300 0.027 0.000 1.004 71 R CA -1.619 54.506 56.100 0.042 0.000 0.895 71 R CB 1.758 32.076 30.300 0.031 0.000 1.191 71 R HN 0.720 nan 8.270 nan 0.000 0.444 72 P HA 0.077 nan 4.420 nan 0.000 0.268 72 P C -0.494 176.812 177.300 0.010 0.000 1.205 72 P CA -0.169 62.939 63.100 0.013 0.000 0.771 72 P CB 0.787 32.493 31.700 0.011 0.000 0.858 73 L N 3.936 125.163 121.223 0.008 0.000 2.464 73 L HA 0.229 4.567 4.340 -0.003 0.000 0.264 73 L C -1.631 175.241 176.870 0.004 0.000 1.199 73 L CA -1.798 53.045 54.840 0.005 0.000 0.818 73 L CB -0.551 41.511 42.059 0.004 0.000 1.102 73 L HN 0.342 nan 8.230 nan 0.000 0.473 74 P HA 0.181 nan 4.420 nan 0.000 0.271 74 P C -1.200 176.101 177.300 0.001 0.000 1.218 74 P CA -0.383 62.717 63.100 0.001 0.000 0.780 74 P CB 0.605 32.306 31.700 0.000 0.000 0.901 75 K N 0.000 120.401 120.400 0.001 0.000 0.000 75 K HA 0.000 4.318 4.320 -0.003 0.000 0.000 75 K CA 0.000 56.287 56.287 0.001 0.000 0.000 75 K CB 0.000 32.501 32.500 0.001 0.000 0.000 75 K HN 0.000 nan 8.250 nan 0.000 0.000