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 2hin_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKPEELVRHF GDVEKAAVGV GVTPGAVYQW LQAGEIPPLR QSDIEVRTAY DATA SEQUENCE KLKSDFTSQR MGKEGH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 K N 2.022 122.434 120.400 0.019 0.000 2.258 2 K HA 0.376 4.712 4.320 0.026 0.000 0.264 2 K C -1.724 174.909 176.600 0.056 0.000 1.007 2 K CA -1.262 55.045 56.287 0.033 0.000 0.941 2 K CB 0.665 33.190 32.500 0.043 0.000 0.966 2 K HN 0.390 nan 8.250 nan 0.000 0.480 3 P HA -0.248 nan 4.420 nan 0.000 0.216 3 P C 0.910 178.284 177.300 0.123 0.000 1.150 3 P CA 1.406 64.594 63.100 0.148 0.000 0.837 3 P CB 0.083 31.903 31.700 0.199 0.000 0.786 4 E N 1.111 121.366 120.200 0.091 0.000 2.118 4 E HA -0.226 4.139 4.350 0.026 0.000 0.195 4 E C 1.667 178.317 176.600 0.083 0.000 0.992 4 E CA 1.352 57.798 56.400 0.077 0.000 0.804 4 E CB -1.055 28.683 29.700 0.063 0.000 0.741 4 E HN 0.361 nan 8.360 nan 0.000 0.458 5 E N 0.583 120.830 120.200 0.079 0.000 2.150 5 E HA -0.108 4.258 4.350 0.026 0.000 0.193 5 E C 2.144 178.810 176.600 0.111 0.000 0.985 5 E CA 0.730 57.176 56.400 0.076 0.000 0.814 5 E CB -0.137 29.592 29.700 0.049 0.000 0.752 5 E HN 0.143 nan 8.360 nan 0.000 0.466 6 L N 0.580 121.888 121.223 0.142 0.000 2.017 6 L HA -0.156 4.200 4.340 0.026 0.000 0.208 6 L C 2.140 179.190 176.870 0.301 0.000 1.073 6 L CA 1.456 56.438 54.840 0.236 0.000 0.745 6 L CB -0.343 41.870 42.059 0.257 0.000 0.894 6 L HN -0.062 nan 8.230 nan 0.000 0.432 7 V N 0.245 120.275 119.914 0.194 0.000 2.343 7 V HA -0.275 3.861 4.120 0.026 0.000 0.247 7 V C 2.795 178.974 176.094 0.142 0.000 1.051 7 V CA 2.093 64.484 62.300 0.152 0.000 1.036 7 V CB -0.866 30.997 31.823 0.066 0.000 0.654 7 V HN 0.563 nan 8.190 nan 0.000 0.451 8 R N -0.431 120.136 120.500 0.112 0.000 2.091 8 R HA -0.260 4.096 4.340 0.026 0.000 0.238 8 R C 2.393 178.729 176.300 0.060 0.000 1.136 8 R CA 2.309 58.455 56.100 0.076 0.000 0.959 8 R CB -0.451 29.887 30.300 0.064 0.000 0.856 8 R HN 0.706 nan 8.270 nan 0.000 0.437 9 H N -0.819 118.230 119.070 -0.035 0.000 2.321 9 H HA -0.126 4.444 4.556 0.024 0.000 0.300 9 H C 1.296 176.465 175.328 -0.265 0.000 1.087 9 H CA 2.456 58.388 56.048 -0.194 0.000 1.319 9 H CB -0.134 29.438 29.762 -0.317 0.000 1.379 9 H HN 0.219 nan 8.280 nan 0.000 0.501 10 F N -1.428 118.542 119.950 0.035 0.000 2.619 10 F HA 0.225 4.765 4.527 0.022 0.000 0.293 10 F C 2.246 178.024 175.800 -0.037 0.000 1.119 10 F CA 0.910 58.896 58.000 -0.025 0.000 1.445 10 F CB 0.583 39.615 39.000 0.054 0.000 1.119 10 F HN 0.479 nan 8.300 nan 0.000 0.573 11 G N -0.222 108.657 108.800 0.131 0.000 2.424 11 G HA2 -0.202 3.774 3.960 0.026 0.000 0.207 11 G HA3 -0.202 3.774 3.960 0.026 0.000 0.207 11 G C -0.289 174.651 174.900 0.068 0.000 1.061 11 G CA 0.093 45.233 45.100 0.068 0.000 0.657 11 G HN 0.428 nan 8.290 nan 0.000 0.508 12 D N -1.234 119.213 120.400 0.077 0.000 2.677 12 D HA 0.581 5.236 4.640 0.026 0.000 0.298 12 D C 1.028 177.328 176.300 -0.000 0.000 1.250 12 D CA 0.086 54.108 54.000 0.037 0.000 0.888 12 D CB 0.858 41.677 40.800 0.032 0.000 1.397 12 D HN 0.408 nan 8.370 nan 0.000 0.461 13 V N 0.264 120.135 119.914 -0.072 0.000 2.343 13 V HA -0.200 3.936 4.120 0.026 0.000 0.247 13 V C 2.194 178.203 176.094 -0.142 0.000 1.051 13 V CA 2.181 64.366 62.300 -0.192 0.000 1.036 13 V CB -0.800 30.735 31.823 -0.481 0.000 0.654 13 V HN 0.583 nan 8.190 nan 0.000 0.451 14 E N -0.066 120.091 120.200 -0.072 0.000 2.077 14 E HA -0.240 4.126 4.350 0.026 0.000 0.193 14 E C 2.322 178.868 176.600 -0.090 0.000 0.989 14 E CA 1.281 57.643 56.400 -0.063 0.000 0.800 14 E CB -0.148 29.540 29.700 -0.020 0.000 0.746 14 E HN 0.569 nan 8.360 nan 0.000 0.452 15 K N 0.310 120.675 120.400 -0.059 0.000 2.097 15 K HA -0.076 4.259 4.320 0.026 0.000 0.205 15 K C 2.165 178.605 176.600 -0.266 0.000 1.050 15 K CA 0.916 57.161 56.287 -0.070 0.000 0.938 15 K CB -0.065 32.467 32.500 0.052 0.000 0.718 15 K HN 0.039 nan 8.250 nan 0.000 0.442 16 A N 1.671 124.357 122.820 -0.223 0.000 1.902 16 A HA -0.106 4.229 4.320 0.026 0.000 0.217 16 A C 2.396 179.722 177.584 -0.430 0.000 1.181 16 A CA 1.781 53.559 52.037 -0.432 0.000 0.623 16 A CB -0.650 18.329 19.000 -0.035 0.000 0.818 16 A HN 0.316 nan 8.150 nan 0.000 0.443 17 A N -0.528 122.130 122.820 -0.270 0.000 1.877 17 A HA -0.031 4.304 4.320 0.026 0.000 0.216 17 A C 2.242 179.699 177.584 -0.212 0.000 1.186 17 A CA 1.889 53.791 52.037 -0.226 0.000 0.620 17 A CB -0.982 17.902 19.000 -0.194 0.000 0.822 17 A HN 0.397 nan 8.150 nan 0.000 0.443 18 V N -0.085 119.699 119.914 -0.217 0.000 2.343 18 V HA -0.174 3.961 4.120 0.026 0.000 0.247 18 V C 2.813 178.770 176.094 -0.229 0.000 1.051 18 V CA 1.948 64.143 62.300 -0.174 0.000 1.036 18 V CB -1.448 30.299 31.823 -0.128 0.000 0.654 18 V HN 0.622 nan 8.190 nan 0.000 0.451 19 G N -0.096 108.425 108.800 -0.466 0.000 2.462 19 G HA2 -0.153 3.822 3.960 0.026 0.000 0.220 19 G HA3 -0.153 3.822 3.960 0.026 0.000 0.220 19 G C 1.345 176.058 174.900 -0.312 0.000 1.121 19 G CA 1.578 46.303 45.100 -0.624 0.000 0.758 19 G HN 0.762 nan 8.290 nan 0.000 0.559 20 V N -4.243 115.522 119.914 -0.249 0.000 3.330 20 V HA 0.654 4.789 4.120 0.026 0.000 0.309 20 V C 1.135 177.229 176.094 0.001 0.000 1.481 20 V CA 0.443 62.720 62.300 -0.039 0.000 1.068 20 V CB -0.179 31.684 31.823 0.066 0.000 0.935 20 V HN 1.142 nan 8.190 nan 0.000 0.453 21 G N 0.777 109.551 108.800 -0.045 0.000 2.204 21 G HA2 -0.073 3.902 3.960 0.026 0.000 0.244 21 G HA3 -0.073 3.902 3.960 0.026 0.000 0.244 21 G C -0.057 174.837 174.900 -0.010 0.000 1.062 21 G CA 0.667 45.754 45.100 -0.021 0.000 0.798 21 G HN 1.907 nan 8.290 nan 0.000 0.496 22 V N -3.430 116.457 119.914 -0.044 0.000 3.156 22 V HA 0.978 5.113 4.120 0.026 0.000 0.311 22 V C 0.676 176.695 176.094 -0.125 0.000 1.208 22 V CA -0.063 62.194 62.300 -0.071 0.000 1.063 22 V CB 1.490 33.255 31.823 -0.095 0.000 1.098 22 V HN 1.281 nan 8.190 nan 0.000 0.452 23 T N -1.681 112.787 114.554 -0.142 0.000 2.899 23 T HA 0.450 4.816 4.350 0.026 0.000 0.295 23 T C -1.781 172.806 174.700 -0.188 0.000 1.033 23 T CA -1.045 60.976 62.100 -0.132 0.000 1.084 23 T CB 0.942 69.751 68.868 -0.098 0.000 0.979 23 T HN 0.619 nan 8.240 nan 0.000 0.532 24 P HA -0.003 nan 4.420 nan 0.000 0.215 24 P C 1.866 179.132 177.300 -0.056 0.000 1.153 24 P CA 1.286 64.322 63.100 -0.106 0.000 0.853 24 P CB -0.409 31.293 31.700 0.004 0.000 0.788 25 G N 0.095 108.884 108.800 -0.018 0.000 2.442 25 G HA2 -0.279 3.697 3.960 0.026 0.000 0.219 25 G HA3 -0.279 3.697 3.960 0.026 0.000 0.219 25 G C 1.650 176.477 174.900 -0.121 0.000 1.141 25 G CA 0.976 46.081 45.100 0.008 0.000 0.763 25 G HN 0.331 nan 8.290 nan 0.000 0.554 26 A N 0.157 122.806 122.820 -0.285 0.000 1.902 26 A HA 0.059 4.395 4.320 0.026 0.000 0.217 26 A C 2.611 179.582 177.584 -1.023 0.000 1.181 26 A CA 1.873 53.577 52.037 -0.554 0.000 0.623 26 A CB -0.630 18.031 19.000 -0.565 0.000 0.818 26 A HN 0.276 nan 8.150 nan 0.000 0.443 27 V N -1.454 117.910 119.914 -0.916 0.000 2.343 27 V HA -0.287 3.848 4.120 0.026 0.000 0.247 27 V C 2.366 178.208 176.094 -0.420 0.000 1.051 27 V CA 1.976 63.784 62.300 -0.819 0.000 1.036 27 V CB -1.144 30.345 31.823 -0.557 0.000 0.654 27 V HN 0.641 nan 8.190 nan 0.000 0.451 28 Y N 0.577 120.744 120.300 -0.222 0.000 2.224 28 Y HA -0.229 4.327 4.550 0.012 0.000 0.289 28 Y C 2.725 178.588 175.900 -0.062 0.000 1.146 28 Y CA 1.612 59.655 58.100 -0.096 0.000 1.182 28 Y CB -0.518 37.895 38.460 -0.079 0.000 0.983 28 Y HN 0.292 nan 8.280 nan 0.000 0.524 29 Q N -1.330 118.481 119.800 0.019 0.000 2.084 29 Q HA -0.235 4.120 4.340 0.026 0.000 0.202 29 Q C 1.961 178.070 176.000 0.183 0.000 0.978 29 Q CA 1.588 57.427 55.803 0.061 0.000 0.844 29 Q CB -0.413 28.336 28.738 0.020 0.000 0.898 29 Q HN 0.540 nan 8.270 nan 0.000 0.426 30 W N 0.794 122.117 121.300 0.038 0.000 2.338 30 W HA -0.140 4.533 4.660 0.022 0.000 0.304 30 W C 1.960 178.496 176.519 0.030 0.000 1.212 30 W CA 0.608 57.967 57.345 0.024 0.000 1.264 30 W CB -1.104 28.360 29.460 0.007 0.000 1.142 30 W HN 0.184 nan 8.180 nan 0.000 0.512 31 L N 0.073 121.441 121.223 0.242 0.000 2.012 31 L HA -0.267 4.088 4.340 0.026 0.000 0.210 31 L C 2.791 179.748 176.870 0.145 0.000 1.073 31 L CA 1.367 56.304 54.840 0.162 0.000 0.748 31 L CB -1.030 41.104 42.059 0.125 0.000 0.891 31 L HN -0.041 nan 8.230 nan 0.000 0.431 32 Q N -0.401 119.488 119.800 0.148 0.000 2.124 32 Q HA -0.143 4.212 4.340 0.026 0.000 0.202 32 Q C 2.284 178.346 176.000 0.104 0.000 0.977 32 Q CA 1.672 57.543 55.803 0.114 0.000 0.850 32 Q CB -0.292 28.507 28.738 0.102 0.000 0.901 32 Q HN 0.555 nan 8.270 nan 0.000 0.429 33 A N -0.365 122.532 122.820 0.128 0.000 2.167 33 A HA 0.238 4.573 4.320 0.026 0.000 0.214 33 A C 1.642 179.279 177.584 0.089 0.000 1.151 33 A CA 1.118 53.220 52.037 0.109 0.000 0.735 33 A CB -0.313 18.771 19.000 0.139 0.000 0.802 33 A HN 0.445 nan 8.150 nan 0.000 0.467 34 G N -1.115 107.743 108.800 0.097 0.000 2.168 34 G HA2 -0.292 3.683 3.960 0.026 0.000 0.263 34 G HA3 -0.292 3.683 3.960 0.026 0.000 0.263 34 G C 0.023 174.959 174.900 0.059 0.000 0.977 34 G CA 0.809 45.954 45.100 0.074 0.000 0.659 34 G HN 0.893 nan 8.290 nan 0.000 0.533 35 E N -0.591 119.646 120.200 0.063 0.000 2.304 35 E HA 0.589 4.955 4.350 0.026 0.000 0.277 35 E C -0.286 176.266 176.600 -0.080 0.000 0.898 35 E CA -1.035 55.364 56.400 -0.002 0.000 0.764 35 E CB 1.224 30.921 29.700 -0.004 0.000 1.216 35 E HN 0.229 nan 8.360 nan 0.000 0.419 36 I N 5.199 125.629 120.570 -0.233 0.000 2.365 36 I HA 0.318 4.504 4.170 0.026 0.000 0.291 36 I C -2.088 173.746 176.117 -0.472 0.000 1.004 36 I CA -2.398 58.515 61.300 -0.645 0.000 1.311 36 I CB 1.239 38.836 38.000 -0.672 0.000 1.401 36 I HN 0.385 nan 8.210 nan 0.000 0.491 37 P HA 0.021 nan 4.420 nan 0.000 0.265 37 P C -2.075 175.093 177.300 -0.220 0.000 1.187 37 P CA -0.847 62.101 63.100 -0.253 0.000 0.766 37 P CB 0.025 31.619 31.700 -0.177 0.000 0.820 38 P HA -0.141 nan 4.420 nan 0.000 0.216 38 P C 1.419 178.653 177.300 -0.111 0.000 1.150 38 P CA 1.414 64.453 63.100 -0.101 0.000 0.837 38 P CB -0.198 31.469 31.700 -0.056 0.000 0.786 39 L N -1.330 119.833 121.223 -0.101 0.000 2.046 39 L HA -0.147 4.209 4.340 0.026 0.000 0.208 39 L C 2.678 179.491 176.870 -0.095 0.000 1.077 39 L CA 1.359 56.147 54.840 -0.087 0.000 0.747 39 L CB -0.550 41.476 42.059 -0.056 0.000 0.896 39 L HN -0.088 nan 8.230 nan 0.000 0.432 40 R N 0.043 120.460 120.500 -0.140 0.000 2.092 40 R HA -0.123 4.233 4.340 0.026 0.000 0.231 40 R C 2.136 178.325 176.300 -0.185 0.000 1.119 40 R CA 1.039 57.036 56.100 -0.171 0.000 0.970 40 R CB -0.524 29.569 30.300 -0.344 0.000 0.864 40 R HN 0.555 nan 8.270 nan 0.000 0.440 41 Q N 0.009 119.685 119.800 -0.207 0.000 2.096 41 Q HA -0.102 4.253 4.340 0.026 0.000 0.204 41 Q C 2.144 178.100 176.000 -0.074 0.000 0.982 41 Q CA 1.785 57.504 55.803 -0.140 0.000 0.850 41 Q CB -0.085 28.583 28.738 -0.117 0.000 0.901 41 Q HN 0.230 nan 8.270 nan 0.000 0.422 42 S N 0.985 116.640 115.700 -0.076 0.000 2.368 42 S HA -0.172 4.314 4.470 0.026 0.000 0.225 42 S C 1.512 176.100 174.600 -0.019 0.000 1.030 42 S CA 1.515 59.682 58.200 -0.055 0.000 0.999 42 S CB -0.287 62.856 63.200 -0.095 0.000 0.844 42 S HN 0.370 nan 8.310 nan 0.000 0.459 43 D N 1.115 121.500 120.400 -0.024 0.000 2.144 43 D HA -0.026 4.630 4.640 0.026 0.000 0.199 43 D C 1.726 178.041 176.300 0.024 0.000 0.984 43 D CA 0.870 54.872 54.000 0.003 0.000 0.834 43 D CB -0.190 40.614 40.800 0.007 0.000 0.955 43 D HN 0.357 nan 8.370 nan 0.000 0.465 44 I N 0.317 120.897 120.570 0.017 0.000 2.252 44 I HA -0.185 4.001 4.170 0.026 0.000 0.245 44 I C 2.406 178.544 176.117 0.035 0.000 1.102 44 I CA 1.028 62.357 61.300 0.048 0.000 1.385 44 I CB -0.315 37.708 38.000 0.038 0.000 1.064 44 I HN 0.138 nan 8.210 nan 0.000 0.414 45 E N 0.961 121.179 120.200 0.031 0.000 2.058 45 E HA -0.208 4.157 4.350 0.026 0.000 0.194 45 E C 2.296 178.967 176.600 0.118 0.000 0.997 45 E CA 1.669 58.113 56.400 0.074 0.000 0.801 45 E CB 0.124 29.877 29.700 0.087 0.000 0.746 45 E HN 0.255 nan 8.360 nan 0.000 0.450 46 V N 1.027 120.999 119.914 0.097 0.000 2.307 46 V HA -0.206 3.929 4.120 0.026 0.000 0.245 46 V C 2.326 178.385 176.094 -0.058 0.000 1.045 46 V CA 2.041 64.366 62.300 0.041 0.000 1.024 46 V CB -0.455 31.402 31.823 0.057 0.000 0.651 46 V HN 0.255 nan 8.190 nan 0.000 0.449 47 R N 0.288 120.789 120.500 0.001 0.000 2.307 47 R HA -0.026 4.329 4.340 0.026 0.000 0.199 47 R C 1.721 178.050 176.300 0.048 0.000 1.000 47 R CA 1.228 57.341 56.100 0.022 0.000 1.023 47 R CB -0.273 30.062 30.300 0.059 0.000 0.908 47 R HN 0.700 nan 8.270 nan 0.000 0.473 48 T N -2.927 111.630 114.554 0.004 0.000 3.186 48 T HA 0.385 4.750 4.350 0.026 0.000 0.257 48 T C 0.802 175.442 174.700 -0.100 0.000 1.029 48 T CA 0.229 62.305 62.100 -0.039 0.000 0.916 48 T CB 0.689 69.431 68.868 -0.210 0.000 1.041 48 T HN 0.150 nan 8.240 nan 0.000 0.562 49 A N 0.965 123.663 122.820 -0.203 0.000 2.783 49 A HA -0.195 4.141 4.320 0.026 0.000 0.292 49 A C 0.839 178.217 177.584 -0.343 0.000 1.495 49 A CA 0.955 52.745 52.037 -0.411 0.000 0.787 49 A CB -2.800 16.065 19.000 -0.225 0.000 1.017 49 A HN 1.187 nan 8.150 nan 0.000 0.516 50 Y N -4.941 115.344 120.300 -0.025 0.000 4.929 50 Y HA -0.312 4.253 4.550 0.025 0.000 0.252 50 Y C 1.429 177.298 175.900 -0.051 0.000 0.950 50 Y CA 1.051 59.132 58.100 -0.032 0.000 1.935 50 Y CB -2.102 36.348 38.460 -0.016 0.000 1.440 50 Y HN 0.518 nan 8.280 nan 0.000 0.567 51 K N 0.722 121.138 120.400 0.026 0.000 2.002 51 K HA 0.099 4.434 4.320 0.026 0.000 0.209 51 K C 0.905 177.459 176.600 -0.076 0.000 1.048 51 K CA 1.152 57.421 56.287 -0.029 0.000 0.930 51 K CB -0.265 32.197 32.500 -0.063 0.000 0.714 51 K HN 0.440 nan 8.250 nan 0.000 0.438 52 L N 1.490 122.621 121.223 -0.152 0.000 2.312 52 L HA 0.239 4.594 4.340 0.026 0.000 0.281 52 L C -0.271 176.581 176.870 -0.031 0.000 1.070 52 L CA -0.778 53.990 54.840 -0.120 0.000 0.805 52 L CB 1.175 43.123 42.059 -0.185 0.000 1.174 52 L HN -0.147 nan 8.230 nan 0.000 0.434 53 K N 1.600 121.989 120.400 -0.018 0.000 2.206 53 K HA 0.296 4.631 4.320 0.026 0.000 0.264 53 K C -0.121 176.477 176.600 -0.003 0.000 0.967 53 K CA -0.349 55.937 56.287 -0.002 0.000 0.844 53 K CB 1.700 34.191 32.500 -0.016 0.000 1.099 53 K HN 0.630 nan 8.250 nan 0.000 0.441 54 S N 1.201 116.909 115.700 0.014 0.000 2.576 54 S HA 0.012 4.497 4.470 0.026 0.000 0.272 54 S C 0.410 175.024 174.600 0.023 0.000 1.352 54 S CA -0.280 57.931 58.200 0.019 0.000 1.021 54 S CB 0.585 63.811 63.200 0.044 0.000 0.887 54 S HN 0.537 nan 8.310 nan 0.000 0.542 55 D N 0.554 120.967 120.400 0.022 0.000 2.149 55 D HA -0.096 4.559 4.640 0.026 0.000 0.198 55 D C 1.348 177.648 176.300 0.000 0.000 0.990 55 D CA 1.124 55.130 54.000 0.009 0.000 0.839 55 D CB -0.457 40.361 40.800 0.029 0.000 0.948 55 D HN 0.654 nan 8.370 nan 0.000 0.460 56 F N 1.705 121.607 119.950 -0.080 0.000 2.065 56 F HA -0.267 4.274 4.527 0.024 0.000 0.298 56 F C 2.325 178.059 175.800 -0.109 0.000 1.112 56 F CA 1.780 59.731 58.000 -0.081 0.000 1.212 56 F CB -0.401 38.560 39.000 -0.064 0.000 0.975 56 F HN -0.131 nan 8.300 nan 0.000 0.476 57 T N -1.082 113.553 114.554 0.135 0.000 2.777 57 T HA -0.181 4.185 4.350 0.026 0.000 0.266 57 T C 2.211 176.816 174.700 -0.158 0.000 1.040 57 T CA 1.423 63.523 62.100 0.001 0.000 1.141 57 T CB -0.520 68.380 68.868 0.054 0.000 0.868 57 T HN 0.342 nan 8.240 nan 0.000 0.444 58 S N 0.694 116.293 115.700 -0.168 0.000 2.368 58 S HA -0.163 4.323 4.470 0.026 0.000 0.225 58 S C 2.151 176.416 174.600 -0.558 0.000 1.030 58 S CA 1.325 59.368 58.200 -0.262 0.000 0.999 58 S CB -0.285 62.803 63.200 -0.187 0.000 0.844 58 S HN 0.513 nan 8.310 nan 0.000 0.459 59 Q N 0.044 119.445 119.800 -0.665 0.000 2.020 59 Q HA -0.088 4.267 4.340 0.026 0.000 0.202 59 Q C 2.555 178.295 176.000 -0.432 0.000 0.982 59 Q CA 1.620 56.918 55.803 -0.842 0.000 0.838 59 Q CB -0.152 28.360 28.738 -0.377 0.000 0.899 59 Q HN 0.499 nan 8.270 nan 0.000 0.423 60 R N -0.419 119.857 120.500 -0.373 0.000 2.073 60 R HA 0.030 4.385 4.340 0.026 0.000 0.229 60 R C 1.759 177.944 176.300 -0.193 0.000 1.120 60 R CA 0.941 56.872 56.100 -0.281 0.000 0.967 60 R CB 0.069 30.145 30.300 -0.373 0.000 0.862 60 R HN 0.207 nan 8.270 nan 0.000 0.436 61 M N 0.362 119.850 119.600 -0.187 0.000 2.494 61 M HA 0.189 4.685 4.480 0.026 0.000 0.232 61 M C 0.659 176.902 176.300 -0.095 0.000 1.137 61 M CA 0.077 55.303 55.300 -0.123 0.000 1.012 61 M CB 0.187 32.721 32.600 -0.109 0.000 1.567 61 M HN 0.034 nan 8.290 nan 0.000 0.486 62 G N 0.017 108.754 108.800 -0.105 0.000 2.437 62 G HA2 0.333 4.308 3.960 0.026 0.000 0.319 62 G HA3 0.333 4.308 3.960 0.026 0.000 0.319 62 G C 0.658 175.548 174.900 -0.017 0.000 1.158 62 G CA -0.447 44.625 45.100 -0.047 0.000 0.899 62 G HN 0.210 nan 8.290 nan 0.000 0.502 63 K N -0.343 120.057 120.400 -0.000 0.000 2.305 63 K HA 0.065 4.401 4.320 0.026 0.000 0.199 63 K C 0.904 177.511 176.600 0.011 0.000 1.047 63 K CA 0.946 57.232 56.287 -0.001 0.000 0.976 63 K CB 0.276 32.775 32.500 -0.002 0.000 0.765 63 K HN 0.665 nan 8.250 nan 0.000 0.474 64 E N -1.319 118.900 120.200 0.032 0.000 4.106 64 E HA 0.171 4.537 4.350 0.026 0.000 0.167 64 E C 0.289 176.944 176.600 0.092 0.000 1.009 64 E CA -0.536 55.885 56.400 0.035 0.000 1.003 64 E CB 0.021 29.730 29.700 0.014 0.000 1.840 64 E HN 0.043 nan 8.360 nan 0.000 0.386 65 G N 0.813 109.640 108.800 0.044 0.000 3.581 65 G HA2 0.263 4.238 3.960 0.026 0.000 0.255 65 G HA3 0.263 4.238 3.960 0.026 0.000 0.255 65 G C -0.400 174.504 174.900 0.006 0.000 1.121 65 G CA 0.421 45.498 45.100 -0.038 0.000 1.739 65 G HN 0.459 nan 8.290 nan 0.000 0.646 66 H N 0.000 119.052 119.070 -0.030 0.000 2.539 66 H HA 0.000 4.571 4.556 0.025 0.000 0.296 66 H CA 0.000 56.031 56.048 -0.028 0.000 1.023 66 H CB 0.000 29.746 29.762 -0.027 0.000 1.292 66 H HN 0.000 nan 8.280 nan 0.000 0.496