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 1hss_1_C DATA FIRST_RESID 5 DATA SEQUENCE McYPGQAFQV PALPAcRPLL RLQcNGSQVP EAVLRDccQQ LAHISEWcRc DATA SEQUENCE GALYSMLDSM YKEHXXXXXX XXXGAFPRcR REVVKLTAAS ITAVcRLPIV DATA SEQUENCE VDASGDGAYV cKDVAAYPDA 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.030 176.300 -0.450 0.000 1.140 5 M CA 0.000 55.084 55.300 -0.359 0.000 0.988 5 M CB 0.000 32.267 32.600 -0.556 0.000 1.302 6 c N 3.084 121.480 118.600 -0.341 0.000 2.203 6 c HA 0.479 5.043 4.570 -0.010 0.000 0.325 6 c C -0.833 173.079 174.090 -0.296 0.000 1.156 6 c CA -0.511 55.718 56.329 -0.166 0.000 1.597 6 c CB -1.579 41.012 42.510 0.134 0.000 2.148 6 c HN 0.534 nan 8.230 nan 0.000 0.472 7 Y N 3.565 123.823 120.300 -0.069 0.000 2.436 7 Y HA 0.267 4.809 4.550 -0.014 0.000 0.343 7 Y C -1.774 173.894 175.900 -0.387 0.000 1.008 7 Y CA -2.235 55.779 58.100 -0.145 0.000 1.241 7 Y CB -0.061 38.334 38.460 -0.109 0.000 1.153 7 Y HN 0.528 nan 8.280 nan 0.000 0.521 8 P HA 0.021 nan 4.420 nan 0.000 0.261 8 P C 0.864 177.961 177.300 -0.338 0.000 1.173 8 P CA 1.753 64.509 63.100 -0.574 0.000 0.760 8 P CB 0.528 32.180 31.700 -0.080 0.000 0.783 9 G N 3.051 111.611 108.800 -0.400 0.000 2.232 9 G HA2 -0.265 3.688 3.960 -0.010 0.000 0.226 9 G HA3 -0.265 3.688 3.960 -0.010 0.000 0.226 9 G C 0.685 175.506 174.900 -0.132 0.000 0.996 9 G CA 0.588 45.590 45.100 -0.162 0.000 0.626 9 G HN 0.607 nan 8.290 nan 0.000 0.509 10 Q N -1.336 118.358 119.800 -0.176 0.000 2.577 10 Q HA 0.712 5.045 4.340 -0.010 0.000 0.242 10 Q C 2.565 178.521 176.000 -0.075 0.000 0.818 10 Q CA 1.112 56.863 55.803 -0.088 0.000 0.962 10 Q CB -0.238 28.479 28.738 -0.035 0.000 1.272 10 Q HN 0.930 nan 8.270 nan 0.000 0.593 11 A N 0.945 123.688 122.820 -0.129 0.000 1.969 11 A HA 0.176 4.489 4.320 -0.010 0.000 0.218 11 A C 0.426 178.094 177.584 0.140 0.000 1.169 11 A CA 0.996 53.038 52.037 0.010 0.000 0.635 11 A CB -0.467 18.571 19.000 0.063 0.000 0.810 11 A HN 0.534 nan 8.150 nan 0.000 0.445 12 F N -2.551 117.445 119.950 0.078 0.000 2.619 12 F HA 0.518 5.039 4.527 -0.009 0.000 0.308 12 F C -0.348 175.495 175.800 0.072 0.000 1.097 12 F CA -1.524 56.523 58.000 0.078 0.000 0.953 12 F CB 0.566 39.612 39.000 0.078 0.000 1.287 12 F HN 0.226 nan 8.300 nan 0.000 0.446 13 Q N 1.732 121.671 119.800 0.232 0.000 2.349 13 Q HA 0.482 4.815 4.340 -0.010 0.000 0.287 13 Q C -1.563 174.573 176.000 0.228 0.000 1.044 13 Q CA -0.231 55.666 55.803 0.156 0.000 0.918 13 Q CB 1.402 30.224 28.738 0.140 0.000 1.242 13 Q HN 0.691 nan 8.270 nan 0.000 0.405 14 V N 4.172 124.167 119.914 0.135 0.000 2.735 14 V HA 0.431 4.544 4.120 -0.010 0.000 0.310 14 V C -1.942 174.210 176.094 0.097 0.000 1.061 14 V CA -1.709 60.684 62.300 0.156 0.000 0.913 14 V CB 1.736 33.638 31.823 0.131 0.000 1.005 14 V HN 0.973 nan 8.190 nan 0.000 0.428 15 P HA 0.265 nan 4.420 nan 0.000 0.268 15 P C -0.463 176.913 177.300 0.127 0.000 1.204 15 P CA -0.086 63.076 63.100 0.104 0.000 0.768 15 P CB 0.776 32.512 31.700 0.061 0.000 0.842 16 A N 3.954 126.868 122.820 0.156 0.000 2.440 16 A HA 0.291 4.605 4.320 -0.010 0.000 0.251 16 A C 0.871 178.488 177.584 0.055 0.000 1.089 16 A CA -0.585 51.541 52.037 0.148 0.000 0.779 16 A CB -0.508 18.533 19.000 0.068 0.000 1.022 16 A HN 0.728 nan 8.150 nan 0.000 0.492 17 L N 1.086 122.338 121.223 0.048 0.000 3.823 17 L HA -0.193 4.141 4.340 -0.010 0.000 0.525 17 L C -1.723 175.150 176.870 0.006 0.000 1.247 17 L CA -0.185 54.660 54.840 0.009 0.000 0.776 17 L CB -1.407 40.633 42.059 -0.033 0.000 1.443 17 L HN 0.562 nan 8.230 nan 0.000 0.831 18 P HA -0.217 nan 4.420 nan 0.000 0.216 18 P C 1.535 178.834 177.300 -0.002 0.000 1.150 18 P CA 1.989 65.095 63.100 0.009 0.000 0.843 18 P CB 0.208 31.919 31.700 0.019 0.000 0.787 19 A N -1.699 121.118 122.820 -0.004 0.000 2.119 19 A HA -0.102 4.212 4.320 -0.010 0.000 0.216 19 A C 2.060 179.633 177.584 -0.018 0.000 1.152 19 A CA 1.086 53.116 52.037 -0.012 0.000 0.708 19 A CB -1.479 17.511 19.000 -0.017 0.000 0.805 19 A HN 0.232 nan 8.150 nan 0.000 0.460 20 c N -1.262 117.326 118.600 -0.021 0.000 2.634 20 c HA 0.144 4.707 4.570 -0.010 0.000 0.268 20 c C 2.607 176.687 174.090 -0.017 0.000 1.322 20 c CA 0.094 56.408 56.329 -0.025 0.000 1.737 20 c CB -1.145 41.344 42.510 -0.035 0.000 1.976 20 c HN 0.633 nan 8.230 nan 0.000 0.547 21 R N 1.828 122.321 120.500 -0.013 0.000 2.092 21 R HA -0.076 4.257 4.340 -0.010 0.000 0.231 21 R C -0.461 175.839 176.300 -0.000 0.000 1.119 21 R CA 1.579 57.676 56.100 -0.004 0.000 0.970 21 R CB -1.279 29.008 30.300 -0.022 0.000 0.864 21 R HN 0.480 nan 8.270 nan 0.000 0.440 22 P HA -0.136 nan 4.420 nan 0.000 0.220 22 P C 1.282 178.581 177.300 -0.001 0.000 1.152 22 P CA 0.880 63.975 63.100 -0.008 0.000 0.812 22 P CB 0.098 31.791 31.700 -0.013 0.000 0.792 23 L N 0.041 121.261 121.223 -0.005 0.000 1.994 23 L HA -0.130 4.204 4.340 -0.010 0.000 0.208 23 L C 2.431 179.299 176.870 -0.004 0.000 1.071 23 L CA 1.634 56.468 54.840 -0.009 0.000 0.745 23 L CB -1.695 40.353 42.059 -0.018 0.000 0.892 23 L HN -0.159 nan 8.230 nan 0.000 0.431 24 L N -0.289 120.935 121.223 0.002 0.000 2.079 24 L HA -0.199 4.135 4.340 -0.010 0.000 0.210 24 L C 2.632 179.534 176.870 0.053 0.000 1.081 24 L CA 1.731 56.572 54.840 0.002 0.000 0.752 24 L CB -0.696 41.362 42.059 -0.002 0.000 0.896 24 L HN 0.268 nan 8.230 nan 0.000 0.433 25 R N -1.003 119.556 120.500 0.097 0.000 2.115 25 R HA -0.071 4.262 4.340 -0.010 0.000 0.230 25 R C 2.228 178.562 176.300 0.057 0.000 1.111 25 R CA 1.486 57.657 56.100 0.117 0.000 0.976 25 R CB -0.365 29.969 30.300 0.057 0.000 0.870 25 R HN 0.408 nan 8.270 nan 0.000 0.445 26 L N 0.427 121.666 121.223 0.026 0.000 2.044 26 L HA -0.165 4.169 4.340 -0.010 0.000 0.205 26 L C 2.505 179.378 176.870 0.004 0.000 1.075 26 L CA 1.354 56.200 54.840 0.011 0.000 0.747 26 L CB -0.389 41.671 42.059 0.001 0.000 0.903 26 L HN 0.174 nan 8.230 nan 0.000 0.435 27 Q N -0.390 119.407 119.800 -0.004 0.000 2.124 27 Q HA -0.219 4.114 4.340 -0.010 0.000 0.202 27 Q C 2.454 178.442 176.000 -0.021 0.000 0.977 27 Q CA 1.849 57.642 55.803 -0.017 0.000 0.850 27 Q CB -0.325 28.395 28.738 -0.029 0.000 0.901 27 Q HN 0.767 nan 8.270 nan 0.000 0.429 28 c N 0.266 118.855 118.600 -0.019 0.000 2.472 28 c HA 0.048 4.612 4.570 -0.010 0.000 0.278 28 c C 1.343 175.426 174.090 -0.010 0.000 1.447 28 c CA 0.246 56.553 56.329 -0.036 0.000 1.773 28 c CB -1.467 40.998 42.510 -0.074 0.000 1.793 28 c HN 0.504 nan 8.230 nan 0.000 0.544 29 N N -0.348 118.355 118.700 0.005 0.000 2.291 29 N HA 0.328 5.062 4.740 -0.010 0.000 0.244 29 N C 1.032 176.542 175.510 0.001 0.000 1.216 29 N CA 0.252 53.306 53.050 0.007 0.000 0.879 29 N CB 0.330 38.828 38.487 0.018 0.000 1.167 29 N HN 0.574 nan 8.380 nan 0.000 0.515 30 G N 0.682 109.479 108.800 -0.005 0.000 2.160 30 G HA2 -0.319 3.635 3.960 -0.010 0.000 0.251 30 G HA3 -0.319 3.635 3.960 -0.010 0.000 0.251 30 G C 0.025 174.922 174.900 -0.006 0.000 1.008 30 G CA 0.357 45.452 45.100 -0.008 0.000 0.724 30 G HN 0.428 nan 8.290 nan 0.000 0.514 31 S N -0.814 114.884 115.700 -0.003 0.000 2.596 31 S HA 0.357 4.821 4.470 -0.010 0.000 0.260 31 S C 0.563 175.159 174.600 -0.006 0.000 1.336 31 S CA 0.003 58.201 58.200 -0.003 0.000 0.993 31 S CB 1.085 64.285 63.200 -0.001 0.000 0.923 31 S HN 0.640 nan 8.310 nan 0.000 0.567 32 Q N 1.099 120.895 119.800 -0.006 0.000 2.304 32 Q HA 0.385 4.719 4.340 -0.010 0.000 0.260 32 Q C -0.665 175.329 176.000 -0.009 0.000 0.965 32 Q CA -0.454 55.344 55.803 -0.008 0.000 0.898 32 Q CB 0.745 29.478 28.738 -0.008 0.000 1.196 32 Q HN 0.540 nan 8.270 nan 0.000 0.402 33 V N 3.658 123.566 119.914 -0.011 0.000 2.347 33 V HA 0.602 4.716 4.120 -0.010 0.000 0.280 33 V C -2.475 173.612 176.094 -0.011 0.000 1.021 33 V CA -2.137 60.157 62.300 -0.011 0.000 0.847 33 V CB 0.899 32.714 31.823 -0.013 0.000 0.990 33 V HN 0.771 nan 8.190 nan 0.000 0.444 34 P HA 0.154 nan 4.420 nan 0.000 0.265 34 P C 0.700 177.993 177.300 -0.011 0.000 1.187 34 P CA 0.051 63.145 63.100 -0.010 0.000 0.766 34 P CB 0.620 32.315 31.700 -0.008 0.000 0.820 35 E N 1.777 121.970 120.200 -0.011 0.000 2.153 35 E HA -0.168 4.175 4.350 -0.010 0.000 0.194 35 E C 1.915 178.508 176.600 -0.012 0.000 0.988 35 E CA 1.632 58.025 56.400 -0.012 0.000 0.811 35 E CB -0.661 29.033 29.700 -0.011 0.000 0.746 35 E HN 0.543 nan 8.360 nan 0.000 0.466 36 A N 0.992 123.806 122.820 -0.010 0.000 1.930 36 A HA -0.125 4.188 4.320 -0.010 0.000 0.217 36 A C 2.464 180.041 177.584 -0.012 0.000 1.175 36 A CA 1.665 53.697 52.037 -0.009 0.000 0.627 36 A CB -0.579 18.417 19.000 -0.007 0.000 0.815 36 A HN 0.224 nan 8.150 nan 0.000 0.443 37 V N -1.217 118.690 119.914 -0.012 0.000 2.591 37 V HA -0.078 4.036 4.120 -0.010 0.000 0.249 37 V C 2.130 178.213 176.094 -0.018 0.000 1.053 37 V CA 1.902 64.194 62.300 -0.014 0.000 1.068 37 V CB -0.452 31.363 31.823 -0.012 0.000 0.689 37 V HN 0.354 nan 8.190 nan 0.000 0.462 38 L N 1.197 122.409 121.223 -0.018 0.000 2.017 38 L HA -0.078 4.256 4.340 -0.010 0.000 0.208 38 L C 2.734 179.589 176.870 -0.025 0.000 1.073 38 L CA 2.596 57.422 54.840 -0.022 0.000 0.745 38 L CB -1.184 40.862 42.059 -0.021 0.000 0.894 38 L HN 0.408 nan 8.230 nan 0.000 0.432 39 R N -0.399 120.088 120.500 -0.022 0.000 2.091 39 R HA -0.189 4.145 4.340 -0.010 0.000 0.238 39 R C 1.761 178.041 176.300 -0.033 0.000 1.136 39 R CA 2.098 58.184 56.100 -0.024 0.000 0.959 39 R CB -0.547 29.742 30.300 -0.017 0.000 0.856 39 R HN 0.436 nan 8.270 nan 0.000 0.437 40 D N -0.151 120.231 120.400 -0.030 0.000 2.149 40 D HA -0.120 4.514 4.640 -0.010 0.000 0.201 40 D C 1.894 178.163 176.300 -0.052 0.000 0.972 40 D CA 1.001 54.979 54.000 -0.037 0.000 0.835 40 D CB -0.559 40.228 40.800 -0.022 0.000 0.966 40 D HN 0.270 nan 8.370 nan 0.000 0.476 41 c N 0.004 118.578 118.600 -0.043 0.000 2.453 41 c HA -0.146 4.417 4.570 -0.010 0.000 0.277 41 c C 2.922 176.975 174.090 -0.062 0.000 1.262 41 c CA 0.660 56.961 56.329 -0.047 0.000 1.718 41 c CB -1.090 41.398 42.510 -0.036 0.000 2.031 41 c HN 0.410 nan 8.230 nan 0.000 0.480 42 c N 0.538 119.105 118.600 -0.055 0.000 2.440 42 c HA -0.090 4.473 4.570 -0.010 0.000 0.278 42 c C 2.663 176.698 174.090 -0.091 0.000 1.295 42 c CA 1.552 57.847 56.329 -0.056 0.000 1.738 42 c CB -1.711 40.777 42.510 -0.036 0.000 1.987 42 c HN 0.842 nan 8.230 nan 0.000 0.492 43 Q N 1.116 120.845 119.800 -0.117 0.000 2.084 43 Q HA -0.230 4.104 4.340 -0.010 0.000 0.202 43 Q C 2.037 177.765 176.000 -0.454 0.000 0.978 43 Q CA 1.871 57.551 55.803 -0.205 0.000 0.844 43 Q CB -0.397 28.255 28.738 -0.143 0.000 0.898 43 Q HN 0.682 nan 8.270 nan 0.000 0.426 44 Q N -0.283 119.322 119.800 -0.325 0.000 2.079 44 Q HA -0.063 4.270 4.340 -0.010 0.000 0.200 44 Q C 2.157 178.056 176.000 -0.168 0.000 0.974 44 Q CA 1.403 57.027 55.803 -0.299 0.000 0.840 44 Q CB -0.035 28.641 28.738 -0.104 0.000 0.898 44 Q HN 0.452 nan 8.270 nan 0.000 0.430 45 L N -0.164 120.994 121.223 -0.108 0.000 2.046 45 L HA -0.189 4.145 4.340 -0.010 0.000 0.208 45 L C 2.397 179.255 176.870 -0.020 0.000 1.077 45 L CA 0.955 55.767 54.840 -0.047 0.000 0.747 45 L CB -0.472 41.563 42.059 -0.040 0.000 0.896 45 L HN 0.238 nan 8.230 nan 0.000 0.432 46 A N -0.942 121.843 122.820 -0.057 0.000 2.024 46 A HA -0.259 4.055 4.320 -0.010 0.000 0.220 46 A C 1.928 179.575 177.584 0.106 0.000 1.164 46 A CA 1.577 53.617 52.037 0.004 0.000 0.643 46 A CB -0.940 18.050 19.000 -0.017 0.000 0.806 46 A HN 0.535 nan 8.150 nan 0.000 0.451 47 H N -0.765 118.331 119.070 0.043 0.000 2.352 47 H HA 0.014 4.574 4.556 0.007 0.000 0.299 47 H C 0.268 175.639 175.328 0.071 0.000 1.097 47 H CA 0.473 56.553 56.048 0.054 0.000 1.311 47 H CB -0.109 29.688 29.762 0.058 0.000 1.377 47 H HN 0.410 nan 8.280 nan 0.000 0.504 48 I N 1.496 122.193 120.570 0.212 0.000 2.638 48 I HA -0.052 4.112 4.170 -0.010 0.000 0.286 48 I C 0.903 177.106 176.117 0.143 0.000 1.088 48 I CA -0.412 60.995 61.300 0.179 0.000 1.397 48 I CB 1.131 39.225 38.000 0.158 0.000 1.414 48 I HN 0.202 nan 8.210 nan 0.000 0.566 49 S N 3.720 119.519 115.700 0.164 0.000 2.584 49 S HA 0.072 4.536 4.470 -0.010 0.000 0.270 49 S C 0.908 175.585 174.600 0.128 0.000 1.346 49 S CA -0.375 57.926 58.200 0.169 0.000 1.018 49 S CB 0.926 64.274 63.200 0.246 0.000 0.899 49 S HN 0.698 nan 8.310 nan 0.000 0.542 50 E N 1.060 121.294 120.200 0.056 0.000 2.219 50 E HA -0.160 4.184 4.350 -0.010 0.000 0.198 50 E C 0.986 177.501 176.600 -0.142 0.000 0.998 50 E CA 1.691 58.029 56.400 -0.104 0.000 0.818 50 E CB -0.169 29.381 29.700 -0.251 0.000 0.741 50 E HN 0.879 nan 8.360 nan 0.000 0.477 51 W N -0.832 120.470 121.300 0.003 0.000 2.467 51 W HA -0.068 4.585 4.660 -0.013 0.000 0.275 51 W C 1.823 178.350 176.519 0.013 0.000 1.239 51 W CA 0.187 57.533 57.345 0.001 0.000 1.266 51 W CB 0.042 29.505 29.460 0.004 0.000 1.112 51 W HN 0.068 nan 8.180 nan 0.000 0.576 52 c N -1.360 117.381 118.600 0.236 0.000 3.336 52 c HA 0.270 4.833 4.570 -0.010 0.000 0.291 52 c C 2.259 176.398 174.090 0.082 0.000 1.363 52 c CA -0.657 55.790 56.329 0.197 0.000 1.737 52 c CB -0.798 41.886 42.510 0.290 0.000 2.274 52 c HN 0.192 nan 8.230 nan 0.000 0.663 53 R N 0.523 121.045 120.500 0.037 0.000 2.096 53 R HA -0.100 4.234 4.340 -0.010 0.000 0.235 53 R C 1.946 178.208 176.300 -0.064 0.000 1.127 53 R CA 1.838 57.923 56.100 -0.025 0.000 0.968 53 R CB -0.464 29.825 30.300 -0.018 0.000 0.861 53 R HN 0.546 nan 8.270 nan 0.000 0.440 54 c N -1.212 117.371 118.600 -0.029 0.000 2.450 54 c HA 0.097 4.660 4.570 -0.010 0.000 0.279 54 c C 2.598 176.688 174.090 0.000 0.000 1.335 54 c CA 0.687 57.011 56.329 -0.008 0.000 1.749 54 c CB -1.057 41.462 42.510 0.015 0.000 1.963 54 c HN 0.726 nan 8.230 nan 0.000 0.501 55 G N 0.732 109.519 108.800 -0.021 0.000 2.418 55 G HA2 -0.076 3.878 3.960 -0.010 0.000 0.217 55 G HA3 -0.076 3.878 3.960 -0.010 0.000 0.217 55 G C 1.874 176.575 174.900 -0.333 0.000 1.158 55 G CA 1.073 46.157 45.100 -0.027 0.000 0.771 55 G HN 0.593 nan 8.290 nan 0.000 0.545 56 A N 0.451 122.836 122.820 -0.726 0.000 1.902 56 A HA 0.109 4.422 4.320 -0.010 0.000 0.217 56 A C 2.436 179.753 177.584 -0.445 0.000 1.181 56 A CA 1.264 52.619 52.037 -1.136 0.000 0.623 56 A CB -0.393 18.107 19.000 -0.834 0.000 0.818 56 A HN 0.355 nan 8.150 nan 0.000 0.443 57 L N -2.442 118.648 121.223 -0.221 0.000 2.093 57 L HA -0.166 4.168 4.340 -0.010 0.000 0.208 57 L C 2.538 179.367 176.870 -0.068 0.000 1.085 57 L CA 1.509 56.281 54.840 -0.115 0.000 0.755 57 L CB -0.521 41.496 42.059 -0.070 0.000 0.904 57 L HN 0.554 nan 8.230 nan 0.000 0.435 58 Y N -0.094 120.149 120.300 -0.094 0.000 2.145 58 Y HA -0.337 4.206 4.550 -0.012 0.000 0.286 58 Y C 3.041 178.953 175.900 0.019 0.000 1.145 58 Y CA 1.875 59.973 58.100 -0.004 0.000 1.148 58 Y CB -0.263 38.230 38.460 0.055 0.000 0.981 58 Y HN 0.145 nan 8.280 nan 0.000 0.507 59 S N -0.114 115.705 115.700 0.198 0.000 2.370 59 S HA -0.291 4.173 4.470 -0.010 0.000 0.226 59 S C 2.231 176.872 174.600 0.069 0.000 1.033 59 S CA 1.670 59.983 58.200 0.189 0.000 1.011 59 S CB -0.567 62.775 63.200 0.237 0.000 0.852 59 S HN 0.657 nan 8.310 nan 0.000 0.457 60 M N 0.259 119.846 119.600 -0.021 0.000 2.067 60 M HA -0.104 4.370 4.480 -0.010 0.000 0.260 60 M C 2.123 178.376 176.300 -0.078 0.000 1.069 60 M CA 1.743 57.020 55.300 -0.039 0.000 1.117 60 M CB -0.377 32.184 32.600 -0.066 0.000 1.334 60 M HN 0.485 nan 8.290 nan 0.000 0.407 61 L N 0.981 122.098 121.223 -0.176 0.000 2.012 61 L HA -0.231 4.103 4.340 -0.010 0.000 0.210 61 L C 1.839 178.533 176.870 -0.293 0.000 1.073 61 L CA 2.459 57.111 54.840 -0.314 0.000 0.748 61 L CB -1.062 40.672 42.059 -0.543 0.000 0.891 61 L HN 0.404 nan 8.230 nan 0.000 0.431 62 D N -1.406 118.858 120.400 -0.226 0.000 2.097 62 D HA -0.172 4.462 4.640 -0.010 0.000 0.195 62 D C 2.125 178.503 176.300 0.130 0.000 0.989 62 D CA 1.514 55.557 54.000 0.072 0.000 0.827 62 D CB 0.057 41.005 40.800 0.247 0.000 0.966 62 D HN 0.396 nan 8.370 nan 0.000 0.456 63 S N -0.564 115.179 115.700 0.072 0.000 2.359 63 S HA -0.180 4.284 4.470 -0.010 0.000 0.224 63 S C 2.077 176.686 174.600 0.014 0.000 1.035 63 S CA 1.162 59.394 58.200 0.053 0.000 1.018 63 S CB -0.285 62.940 63.200 0.041 0.000 0.876 63 S HN 0.354 nan 8.310 nan 0.000 0.448 64 M N -0.353 119.231 119.600 -0.027 0.000 2.117 64 M HA -0.119 4.355 4.480 -0.010 0.000 0.262 64 M C 1.877 178.135 176.300 -0.069 0.000 1.065 64 M CA 1.507 56.741 55.300 -0.111 0.000 1.114 64 M CB -0.492 32.031 32.600 -0.128 0.000 1.361 64 M HN 0.262 nan 8.290 nan 0.000 0.408 65 Y N 0.314 120.668 120.300 0.091 0.000 2.293 65 Y HA -0.135 4.409 4.550 -0.010 0.000 0.291 65 Y C 2.295 178.303 175.900 0.180 0.000 1.137 65 Y CA 1.282 59.490 58.100 0.180 0.000 1.202 65 Y CB -0.327 38.260 38.460 0.212 0.000 0.990 65 Y HN 0.082 nan 8.280 nan 0.000 0.537 66 K N -0.549 119.990 120.400 0.232 0.000 2.418 66 K HA -0.077 4.237 4.320 -0.010 0.000 0.195 66 K C 1.841 178.326 176.600 -0.191 0.000 1.035 66 K CA 0.616 56.950 56.287 0.079 0.000 1.003 66 K CB 0.267 32.828 32.500 0.102 0.000 0.793 66 K HN 0.049 nan 8.250 nan 0.000 0.494 67 E N 0.236 120.320 120.200 -0.194 0.000 2.099 67 E HA -0.069 4.275 4.350 -0.010 0.000 0.191 67 E C -0.221 176.097 176.600 -0.470 0.000 0.962 67 E CA 0.748 56.972 56.400 -0.294 0.000 0.826 67 E CB -0.075 29.540 29.700 -0.142 0.000 0.788 67 E HN 0.375 nan 8.360 nan 0.000 0.461 79 A N -0.327 122.432 122.820 -0.103 0.000 2.015 79 A HA 0.432 4.746 4.320 -0.010 0.000 0.219 79 A C 0.395 177.358 177.584 -1.035 0.000 1.163 79 A CA 1.042 52.746 52.037 -0.554 0.000 0.646 79 A CB -0.280 18.297 19.000 -0.705 0.000 0.806 79 A HN 0.690 nan 8.150 nan 0.000 0.448 80 F N -0.121 119.803 119.950 -0.043 0.000 2.552 80 F HA 0.384 4.904 4.527 -0.012 0.000 0.369 80 F C -2.789 173.000 175.800 -0.017 0.000 1.112 80 F CA -2.920 55.047 58.000 -0.055 0.000 1.129 80 F CB 1.185 40.133 39.000 -0.086 0.000 1.360 80 F HN -0.103 nan 8.300 nan 0.000 0.473 81 P HA 0.316 nan 4.420 nan 0.000 0.276 81 P C -0.029 177.306 177.300 0.059 0.000 1.253 81 P CA -0.105 63.018 63.100 0.038 0.000 0.766 81 P CB 0.658 32.359 31.700 0.002 0.000 0.845 82 R N -0.650 119.884 120.500 0.056 0.000 3.919 82 R HA -0.126 4.208 4.340 -0.010 0.000 0.412 82 R C -0.678 175.654 176.300 0.054 0.000 1.102 82 R CA 0.466 56.593 56.100 0.045 0.000 1.082 82 R CB -2.470 27.848 30.300 0.031 0.000 1.671 82 R HN 0.463 nan 8.270 nan 0.000 0.540 83 c N 0.872 119.522 118.600 0.084 0.000 2.411 83 c HA 0.484 5.047 4.570 -0.010 0.000 0.330 83 c C 0.672 174.803 174.090 0.068 0.000 1.224 83 c CA -0.907 55.465 56.329 0.072 0.000 1.770 83 c CB 1.435 44.001 42.510 0.093 0.000 2.297 83 c HN 0.265 nan 8.230 nan 0.000 0.507 84 R N 1.944 122.463 120.500 0.032 0.000 2.390 84 R HA 0.234 4.568 4.340 -0.010 0.000 0.291 84 R C 1.468 177.783 176.300 0.025 0.000 1.070 84 R CA -0.565 55.554 56.100 0.032 0.000 1.014 84 R CB 0.645 30.954 30.300 0.015 0.000 1.007 84 R HN 0.656 nan 8.270 nan 0.000 0.466 85 R N 2.551 123.086 120.500 0.058 0.000 2.133 85 R HA -0.267 4.067 4.340 -0.010 0.000 0.245 85 R C 1.214 177.530 176.300 0.027 0.000 1.137 85 R CA 2.445 58.591 56.100 0.076 0.000 0.947 85 R CB -0.064 30.277 30.300 0.069 0.000 0.865 85 R HN 0.668 nan 8.270 nan 0.000 0.437 86 E N -0.159 120.049 120.200 0.013 0.000 2.051 86 E HA -0.152 4.192 4.350 -0.010 0.000 0.192 86 E C 1.987 178.574 176.600 -0.022 0.000 0.991 86 E CA 1.468 57.869 56.400 0.001 0.000 0.799 86 E CB -0.583 29.118 29.700 0.002 0.000 0.748 86 E HN 0.415 nan 8.360 nan 0.000 0.449 87 V N -1.019 118.875 119.914 -0.033 0.000 2.719 87 V HA -0.099 4.015 4.120 -0.010 0.000 0.252 87 V C 1.984 178.016 176.094 -0.104 0.000 1.065 87 V CA 0.915 63.183 62.300 -0.052 0.000 1.086 87 V CB -0.352 31.448 31.823 -0.039 0.000 0.700 87 V HN 0.144 nan 8.190 nan 0.000 0.467 88 V N 2.257 122.078 119.914 -0.155 0.000 2.295 88 V HA -0.272 3.842 4.120 -0.010 0.000 0.246 88 V C 2.843 178.764 176.094 -0.289 0.000 1.049 88 V CA 2.937 65.038 62.300 -0.332 0.000 1.024 88 V CB -0.874 30.608 31.823 -0.569 0.000 0.648 88 V HN 0.855 nan 8.190 nan 0.000 0.447 89 K N -0.405 119.897 120.400 -0.164 0.000 2.228 89 K HA -0.072 4.242 4.320 -0.010 0.000 0.202 89 K C 2.068 178.626 176.600 -0.071 0.000 1.051 89 K CA 1.020 57.241 56.287 -0.110 0.000 0.960 89 K CB -0.315 32.186 32.500 0.002 0.000 0.743 89 K HN 0.270 nan 8.250 nan 0.000 0.458 90 L N 2.328 123.516 121.223 -0.058 0.000 2.046 90 L HA -0.101 4.233 4.340 -0.010 0.000 0.208 90 L C 2.101 178.936 176.870 -0.058 0.000 1.077 90 L CA 1.875 56.689 54.840 -0.043 0.000 0.747 90 L CB -0.689 41.350 42.059 -0.034 0.000 0.896 90 L HN 0.284 nan 8.230 nan 0.000 0.432 91 T N -0.849 113.653 114.554 -0.087 0.000 2.777 91 T HA -0.138 4.206 4.350 -0.010 0.000 0.266 91 T C 1.901 176.544 174.700 -0.095 0.000 1.040 91 T CA 1.188 63.234 62.100 -0.089 0.000 1.141 91 T CB -0.423 68.379 68.868 -0.109 0.000 0.868 91 T HN 0.423 nan 8.240 nan 0.000 0.444 92 A N 1.457 124.197 122.820 -0.133 0.000 1.972 92 A HA 0.203 4.516 4.320 -0.010 0.000 0.219 92 A C 2.571 180.110 177.584 -0.076 0.000 1.169 92 A CA 1.634 53.595 52.037 -0.127 0.000 0.635 92 A CB -0.946 17.939 19.000 -0.193 0.000 0.810 92 A HN 0.504 nan 8.150 nan 0.000 0.446 93 A N -0.088 122.699 122.820 -0.054 0.000 2.121 93 A HA 0.059 4.373 4.320 -0.010 0.000 0.218 93 A C 1.985 179.564 177.584 -0.008 0.000 1.154 93 A CA 1.810 53.837 52.037 -0.016 0.000 0.679 93 A CB -0.467 18.534 19.000 0.001 0.000 0.795 93 A HN 1.012 nan 8.150 nan 0.000 0.458 94 S N -1.630 114.058 115.700 -0.019 0.000 2.730 94 S HA 0.318 4.782 4.470 -0.010 0.000 0.244 94 S C 1.141 175.732 174.600 -0.014 0.000 1.022 94 S CA -0.138 58.057 58.200 -0.008 0.000 1.014 94 S CB -0.468 62.724 63.200 -0.014 0.000 0.963 94 S HN 0.376 nan 8.310 nan 0.000 0.540 95 I N 1.698 122.253 120.570 -0.024 0.000 2.454 95 I HA -0.140 4.024 4.170 -0.010 0.000 0.254 95 I C 2.710 178.821 176.117 -0.010 0.000 1.156 95 I CA 1.401 62.685 61.300 -0.027 0.000 1.433 95 I CB -0.253 37.724 38.000 -0.039 0.000 1.082 95 I HN 0.374 nan 8.210 nan 0.000 0.432 96 T N -0.099 114.459 114.554 0.007 0.000 2.985 96 T HA 0.028 4.372 4.350 -0.010 0.000 0.266 96 T C 1.859 176.614 174.700 0.092 0.000 1.076 96 T CA 1.188 63.310 62.100 0.036 0.000 1.135 96 T CB 0.075 68.959 68.868 0.026 0.000 0.890 96 T HN 0.430 nan 8.240 nan 0.000 0.480 97 A N 0.983 123.845 122.820 0.071 0.000 1.897 97 A HA 0.038 4.351 4.320 -0.010 0.000 0.215 97 A C 2.506 180.055 177.584 -0.059 0.000 1.181 97 A CA 1.619 53.670 52.037 0.024 0.000 0.620 97 A CB -1.023 17.978 19.000 0.001 0.000 0.821 97 A HN 0.562 nan 8.150 nan 0.000 0.443 98 V N -2.101 117.789 119.914 -0.040 0.000 2.626 98 V HA -0.203 3.911 4.120 -0.010 0.000 0.252 98 V C 1.977 178.047 176.094 -0.040 0.000 1.067 98 V CA 2.132 64.402 62.300 -0.049 0.000 1.081 98 V CB -1.439 30.360 31.823 -0.040 0.000 0.686 98 V HN 0.530 nan 8.190 nan 0.000 0.468 99 c N 1.264 119.853 118.600 -0.019 0.000 2.562 99 c HA 0.311 4.875 4.570 -0.010 0.000 0.266 99 c C 1.451 175.548 174.090 0.011 0.000 1.382 99 c CA 0.103 56.428 56.329 -0.007 0.000 1.742 99 c CB -1.624 40.885 42.510 -0.000 0.000 1.812 99 c HN 0.759 nan 8.230 nan 0.000 0.559 100 R N -1.012 119.490 120.500 0.003 0.000 3.416 100 R HA -0.194 4.140 4.340 -0.010 0.000 0.263 100 R C -1.002 175.443 176.300 0.242 0.000 1.053 100 R CA 0.376 56.495 56.100 0.032 0.000 0.705 100 R CB -2.147 28.131 30.300 -0.037 0.000 1.124 100 R HN 0.327 nan 8.270 nan 0.000 0.444 101 L N 2.180 123.550 121.223 0.245 0.000 2.276 101 L HA 0.435 4.769 4.340 -0.010 0.000 0.286 101 L C -1.655 175.266 176.870 0.084 0.000 1.024 101 L CA -2.309 52.617 54.840 0.143 0.000 0.826 101 L CB 1.256 43.351 42.059 0.060 0.000 1.211 101 L HN -0.037 nan 8.230 nan 0.000 0.422 102 P HA 0.346 nan 4.420 nan 0.000 0.272 102 P C -0.692 176.444 177.300 -0.274 0.000 1.230 102 P CA -0.269 62.540 63.100 -0.485 0.000 0.788 102 P CB 1.128 32.471 31.700 -0.595 0.000 0.949 103 I N -0.882 119.511 120.570 -0.294 0.000 2.892 103 I HA 0.638 4.801 4.170 -0.010 0.000 0.306 103 I C -0.474 175.454 176.117 -0.315 0.000 1.078 103 I CA -1.444 59.714 61.300 -0.237 0.000 1.032 103 I CB 2.033 39.947 38.000 -0.144 0.000 1.229 103 I HN 0.135 nan 8.210 nan 0.000 0.435 104 V N 4.611 124.283 119.914 -0.403 0.000 2.394 104 V HA 0.403 4.517 4.120 -0.010 0.000 0.282 104 V C 0.723 176.638 176.094 -0.300 0.000 1.031 104 V CA -0.115 61.894 62.300 -0.486 0.000 0.881 104 V CB 1.410 32.638 31.823 -0.992 0.000 0.982 104 V HN 0.794 nan 8.190 nan 0.000 0.451 105 V N 4.821 124.610 119.914 -0.207 0.000 2.358 105 V HA 0.043 4.156 4.120 -0.010 0.000 0.246 105 V C 0.942 177.004 176.094 -0.054 0.000 1.047 105 V CA 2.254 64.491 62.300 -0.105 0.000 1.035 105 V CB -1.126 30.649 31.823 -0.081 0.000 0.658 105 V HN 1.187 nan 8.190 nan 0.000 0.452 106 D N -3.249 117.122 120.400 -0.048 0.000 3.435 106 D HA 0.312 4.946 4.640 -0.010 0.000 0.352 106 D C 0.851 177.238 176.300 0.144 0.000 1.460 106 D CA 0.111 54.143 54.000 0.053 0.000 0.935 106 D CB 0.545 41.371 40.800 0.045 0.000 1.468 106 D HN -0.035 nan 8.370 nan 0.000 0.573 107 A N -0.065 122.867 122.820 0.187 0.000 2.019 107 A HA -0.062 4.252 4.320 -0.010 0.000 0.219 107 A C 1.974 179.680 177.584 0.203 0.000 1.164 107 A CA 2.799 54.982 52.037 0.244 0.000 0.644 107 A CB -1.298 17.778 19.000 0.126 0.000 0.805 107 A HN 0.728 nan 8.150 nan 0.000 0.449 108 S N -1.474 114.291 115.700 0.108 0.000 2.400 108 S HA 0.160 4.624 4.470 -0.010 0.000 0.232 108 S C 1.727 176.367 174.600 0.066 0.000 1.025 108 S CA 1.516 59.757 58.200 0.068 0.000 0.993 108 S CB -0.808 62.406 63.200 0.024 0.000 0.808 108 S HN 1.989 nan 8.310 nan 0.000 0.478 109 G N 0.831 109.648 108.800 0.029 0.000 2.175 109 G HA2 -0.197 3.757 3.960 -0.010 0.000 0.244 109 G HA3 -0.197 3.757 3.960 -0.010 0.000 0.244 109 G C -0.481 174.322 174.900 -0.161 0.000 0.982 109 G CA 0.005 45.046 45.100 -0.098 0.000 0.641 109 G HN 0.543 nan 8.290 nan 0.000 0.527 110 D N 1.286 121.617 120.400 -0.114 0.000 2.487 110 D HA 0.454 5.087 4.640 -0.010 0.000 0.243 110 D C 1.093 177.290 176.300 -0.172 0.000 1.154 110 D CA 1.374 55.308 54.000 -0.111 0.000 0.876 110 D CB 0.892 41.649 40.800 -0.070 0.000 1.161 110 D HN 0.515 nan 8.370 nan 0.000 0.478 111 G N 0.258 108.955 108.800 -0.173 0.000 2.477 111 G HA2 0.694 4.648 3.960 -0.010 0.000 0.304 111 G HA3 0.694 4.648 3.960 -0.010 0.000 0.304 111 G C -0.776 174.008 174.900 -0.194 0.000 1.175 111 G CA -0.063 44.901 45.100 -0.227 0.000 0.907 111 G HN 0.622 nan 8.290 nan 0.000 0.509 112 A N -0.689 121.980 122.820 -0.252 0.000 2.493 112 A HA 0.662 4.976 4.320 -0.010 0.000 0.300 112 A C -1.354 176.053 177.584 -0.294 0.000 1.152 112 A CA -0.561 51.367 52.037 -0.181 0.000 0.643 112 A CB 0.308 19.260 19.000 -0.081 0.000 1.316 112 A HN 0.690 nan 8.150 nan 0.000 0.469 113 Y N -0.927 119.345 120.300 -0.047 0.000 2.641 113 Y HA 0.531 5.074 4.550 -0.011 0.000 0.248 113 Y C 0.074 175.951 175.900 -0.038 0.000 1.170 113 Y CA -0.004 58.071 58.100 -0.043 0.000 1.201 113 Y CB 1.571 40.010 38.460 -0.036 0.000 1.232 113 Y HN 0.396 nan 8.280 nan 0.000 0.537 114 V N -0.215 119.746 119.914 0.079 0.000 2.851 114 V HA 0.309 4.422 4.120 -0.010 0.000 0.307 114 V C -1.108 174.997 176.094 0.019 0.000 1.129 114 V CA -1.018 61.312 62.300 0.049 0.000 0.932 114 V CB 1.965 33.819 31.823 0.052 0.000 1.024 114 V HN 0.156 nan 8.190 nan 0.000 0.426 115 c N 5.819 124.431 118.600 0.020 0.000 2.176 115 c HA 0.275 4.839 4.570 -0.010 0.000 0.329 115 c C 1.626 175.743 174.090 0.045 0.000 1.113 115 c CA -0.873 55.472 56.329 0.027 0.000 1.562 115 c CB -0.316 42.215 42.510 0.034 0.000 2.040 115 c HN 1.043 nan 8.230 nan 0.000 0.460 116 K N 1.912 122.335 120.400 0.039 0.000 2.148 116 K HA -0.145 4.169 4.320 -0.010 0.000 0.204 116 K C 1.282 177.931 176.600 0.081 0.000 1.050 116 K CA 1.970 58.285 56.287 0.047 0.000 0.942 116 K CB -0.066 32.452 32.500 0.030 0.000 0.724 116 K HN 0.683 nan 8.250 nan 0.000 0.446 117 D N 1.733 122.190 120.400 0.095 0.000 2.144 117 D HA -0.147 4.487 4.640 -0.010 0.000 0.199 117 D C 2.039 178.531 176.300 0.320 0.000 0.984 117 D CA 1.039 55.129 54.000 0.149 0.000 0.834 117 D CB -0.507 40.335 40.800 0.070 0.000 0.955 117 D HN 0.191 nan 8.370 nan 0.000 0.465 118 V N 1.489 121.571 119.914 0.280 0.000 2.453 118 V HA -0.103 4.011 4.120 -0.010 0.000 0.247 118 V C 2.883 179.061 176.094 0.139 0.000 1.048 118 V CA 1.476 63.918 62.300 0.237 0.000 1.049 118 V CB -0.811 31.077 31.823 0.108 0.000 0.672 118 V HN 0.343 nan 8.190 nan 0.000 0.457 119 A N -0.007 122.874 122.820 0.101 0.000 2.024 119 A HA -0.026 4.288 4.320 -0.010 0.000 0.220 119 A C 2.094 179.735 177.584 0.094 0.000 1.164 119 A CA 1.872 53.950 52.037 0.069 0.000 0.643 119 A CB -0.419 18.608 19.000 0.045 0.000 0.806 119 A HN 0.606 nan 8.150 nan 0.000 0.451 120 A N -2.153 120.746 122.820 0.131 0.000 2.387 120 A HA 0.389 4.703 4.320 -0.010 0.000 0.234 120 A C 0.470 178.146 177.584 0.154 0.000 1.253 120 A CA -0.592 51.516 52.037 0.118 0.000 0.894 120 A CB -0.554 18.501 19.000 0.092 0.000 0.963 120 A HN 0.482 nan 8.150 nan 0.000 0.508 121 Y N 1.649 121.996 120.300 0.078 0.000 2.895 121 Y HA 0.108 4.652 4.550 -0.011 0.000 0.334 121 Y C -1.736 174.166 175.900 0.004 0.000 1.261 121 Y CA -0.491 57.628 58.100 0.032 0.000 1.560 121 Y CB 0.851 39.232 38.460 -0.132 0.000 1.253 121 Y HN 0.169 nan 8.280 nan 0.000 0.582 122 P HA 0.133 nan 4.420 nan 0.000 0.269 122 P C -0.240 176.886 177.300 -0.289 0.000 1.478 122 P CA 0.287 62.769 63.100 -1.030 0.000 1.045 122 P CB 0.653 31.761 31.700 -0.987 0.000 1.512 123 D N 0.249 120.596 120.400 -0.088 0.000 2.297 123 D HA 0.080 4.714 4.640 -0.010 0.000 0.233 123 D C 1.177 177.513 176.300 0.059 0.000 1.056 123 D CA 0.473 54.469 54.000 -0.008 0.000 0.938 123 D CB -0.344 40.450 40.800 -0.010 0.000 1.048 123 D HN 0.057 nan 8.370 nan 0.000 0.442 124 A N 0.000 122.877 122.820 0.095 0.000 2.254 124 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 124 A CA 0.000 52.077 52.037 0.067 0.000 0.836 124 A CB 0.000 19.040 19.000 0.066 0.000 0.831 124 A HN 0.000 nan 8.150 nan 0.000 0.486