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 1jpf_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.193 176.117 0.126 0.000 1.063 1 I CA 0.000 61.334 61.300 0.057 0.000 1.566 1 I CB 0.000 38.010 38.000 0.016 0.000 1.214 2 Q N 6.397 126.283 119.800 0.144 0.000 2.377 2 Q HA 0.572 4.912 4.340 -0.000 0.000 0.271 2 Q C -1.425 174.704 176.000 0.215 0.000 1.077 2 Q CA -1.152 54.788 55.803 0.229 0.000 0.820 2 Q CB 2.888 31.743 28.738 0.194 0.000 1.347 2 Q HN 0.348 nan 8.270 nan 0.000 0.444 3 K N 1.686 122.258 120.400 0.288 0.000 2.274 3 K HA 0.376 4.696 4.320 -0.000 0.000 0.262 3 K C -0.820 175.919 176.600 0.231 0.000 0.961 3 K CA -0.506 55.915 56.287 0.224 0.000 0.833 3 K CB 1.899 34.526 32.500 0.212 0.000 1.102 3 K HN 0.537 nan 8.250 nan 0.000 0.436 4 T N 5.358 120.010 114.554 0.164 0.000 2.851 4 T HA 0.151 4.501 4.350 -0.000 0.000 0.298 4 T C -2.078 172.676 174.700 0.090 0.000 0.977 4 T CA -1.047 61.130 62.100 0.128 0.000 1.126 4 T CB 0.548 69.475 68.868 0.099 0.000 0.916 4 T HN 0.359 nan 8.240 nan 0.000 0.529 5 P HA 0.131 nan 4.420 nan 0.000 0.271 5 P C -0.620 176.700 177.300 0.033 0.000 1.218 5 P CA -0.394 62.727 63.100 0.035 0.000 0.780 5 P CB 0.794 32.393 31.700 -0.167 0.000 0.901 6 Q N 1.408 121.237 119.800 0.048 0.000 2.235 6 Q HA 0.612 4.952 4.340 -0.000 0.000 0.256 6 Q C -0.395 175.612 176.000 0.011 0.000 0.951 6 Q CA -0.677 55.141 55.803 0.025 0.000 0.890 6 Q CB 1.414 30.160 28.738 0.014 0.000 1.279 6 Q HN 0.444 nan 8.270 nan 0.000 0.444 7 I N 1.893 122.482 120.570 0.031 0.000 2.534 7 I HA 0.285 4.455 4.170 -0.000 0.000 0.288 7 I C -0.788 175.398 176.117 0.116 0.000 1.077 7 I CA -0.616 60.716 61.300 0.055 0.000 1.051 7 I CB 2.016 40.036 38.000 0.033 0.000 1.234 7 I HN 0.398 nan 8.210 nan 0.000 0.425 8 Q N 5.146 125.071 119.800 0.207 0.000 2.340 8 Q HA 0.645 4.985 4.340 -0.000 0.000 0.268 8 Q C -1.351 174.905 176.000 0.425 0.000 1.031 8 Q CA -0.840 55.151 55.803 0.312 0.000 0.804 8 Q CB 3.637 32.575 28.738 0.333 0.000 1.286 8 Q HN 0.399 nan 8.270 nan 0.000 0.448 9 V N 3.953 124.107 119.914 0.400 0.000 2.444 9 V HA 0.576 4.696 4.120 -0.000 0.000 0.294 9 V C -1.133 175.253 176.094 0.487 0.000 1.022 9 V CA -0.693 61.780 62.300 0.289 0.000 0.850 9 V CB 0.430 32.383 31.823 0.217 0.000 0.992 9 V HN 0.734 nan 8.190 nan 0.000 0.426 10 Y N 1.662 122.048 120.300 0.144 0.000 2.689 10 Y HA 0.790 5.340 4.550 -0.000 0.000 0.333 10 Y C -0.285 175.603 175.900 -0.019 0.000 1.208 10 Y CA -1.458 56.778 58.100 0.227 0.000 1.055 10 Y CB 0.994 39.562 38.460 0.179 0.000 1.304 10 Y HN 0.522 nan 8.280 nan 0.000 0.455 11 S N 0.778 116.567 115.700 0.148 0.000 2.578 11 S HA 0.446 4.916 4.470 -0.000 0.000 0.283 11 S C 0.770 175.400 174.600 0.049 0.000 1.195 11 S CA -0.607 57.588 58.200 -0.009 0.000 1.050 11 S CB 2.208 65.545 63.200 0.228 0.000 1.012 11 S HN 0.995 nan 8.310 nan 0.000 0.511 12 R N 0.874 121.314 120.500 -0.101 0.000 2.073 12 R HA -0.072 4.268 4.340 -0.000 0.000 0.234 12 R C 0.141 176.256 176.300 -0.309 0.000 1.134 12 R CA 1.281 57.232 56.100 -0.249 0.000 0.952 12 R CB -0.176 29.845 30.300 -0.465 0.000 0.850 12 R HN 0.778 nan 8.270 nan 0.000 0.433 13 H N 0.130 119.249 119.070 0.083 0.000 2.533 13 H HA 0.308 4.864 4.556 -0.000 0.000 0.343 13 H C -2.270 173.124 175.328 0.111 0.000 1.160 13 H CA -2.743 53.350 56.048 0.074 0.000 1.218 13 H CB 1.220 31.004 29.762 0.036 0.000 1.566 13 H HN 0.168 nan 8.280 nan 0.000 0.522 14 P HA 0.016 nan 4.420 nan 0.000 0.265 14 P C -2.477 174.937 177.300 0.190 0.000 1.193 14 P CA -0.939 62.274 63.100 0.188 0.000 0.765 14 P CB -0.102 31.677 31.700 0.131 0.000 0.823 15 P HA 0.230 nan 4.420 nan 0.000 0.276 15 P C -0.654 176.732 177.300 0.144 0.000 1.230 15 P CA 0.144 63.385 63.100 0.235 0.000 0.776 15 P CB 1.029 33.018 31.700 0.483 0.000 0.888 16 E N 2.030 122.279 120.200 0.081 0.000 2.265 16 E HA 0.224 4.574 4.350 -0.000 0.000 0.262 16 E C -0.558 176.057 176.600 0.026 0.000 0.889 16 E CA -0.876 55.553 56.400 0.048 0.000 0.789 16 E CB 1.021 30.733 29.700 0.019 0.000 1.221 16 E HN 0.364 nan 8.360 nan 0.000 0.414 17 N N 1.413 120.143 118.700 0.049 0.000 2.357 17 N HA 0.026 4.766 4.740 -0.000 0.000 0.257 17 N C 1.065 176.580 175.510 0.007 0.000 1.250 17 N CA 1.522 54.598 53.050 0.043 0.000 0.862 17 N CB 1.005 39.529 38.487 0.062 0.000 1.066 17 N HN 0.948 nan 8.380 nan 0.000 0.468 18 G N 0.505 109.296 108.800 -0.015 0.000 2.213 18 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.236 18 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.236 18 G C 0.178 175.044 174.900 -0.057 0.000 0.991 18 G CA 0.047 45.132 45.100 -0.026 0.000 0.629 18 G HN 0.565 nan 8.290 nan 0.000 0.517 19 K N 1.417 121.767 120.400 -0.083 0.000 2.206 19 K HA 0.577 4.897 4.320 -0.000 0.000 0.264 19 K C -2.609 173.888 176.600 -0.172 0.000 0.967 19 K CA -2.285 53.942 56.287 -0.099 0.000 0.844 19 K CB 1.558 34.015 32.500 -0.073 0.000 1.099 19 K HN 0.008 nan 8.250 nan 0.000 0.441 20 P HA 0.107 nan 4.420 nan 0.000 0.266 20 P C -0.457 176.739 177.300 -0.173 0.000 1.195 20 P CA 0.137 63.131 63.100 -0.177 0.000 0.768 20 P CB 0.566 32.209 31.700 -0.094 0.000 0.838 21 N N 1.708 120.272 118.700 -0.226 0.000 3.344 21 N HA 0.420 5.160 4.740 -0.000 0.000 0.296 21 N C -1.851 173.721 175.510 0.104 0.000 1.571 21 N CA -0.364 52.651 53.050 -0.058 0.000 0.844 21 N CB 1.262 39.635 38.487 -0.191 0.000 1.718 21 N HN 0.009 nan 8.380 nan 0.000 0.589 22 I N 2.095 122.791 120.570 0.211 0.000 2.465 22 I HA 0.401 4.571 4.170 -0.000 0.000 0.291 22 I C -0.497 175.607 176.117 -0.021 0.000 1.014 22 I CA -0.645 60.734 61.300 0.133 0.000 1.093 22 I CB 1.323 39.317 38.000 -0.010 0.000 1.267 22 I HN 0.433 nan 8.210 nan 0.000 0.431 23 L N 7.502 128.510 121.223 -0.358 0.000 2.282 23 L HA 0.502 4.842 4.340 -0.000 0.000 0.288 23 L C -0.409 176.137 176.870 -0.539 0.000 1.033 23 L CA 0.079 54.390 54.840 -0.883 0.000 0.807 23 L CB 0.663 41.810 42.059 -1.520 0.000 1.209 23 L HN 0.443 nan 8.230 nan 0.000 0.423 24 N N 3.452 121.759 118.700 -0.655 0.000 2.417 24 N HA 0.416 5.156 4.740 -0.000 0.000 0.300 24 N C -1.432 173.786 175.510 -0.487 0.000 1.102 24 N CA -0.330 52.360 53.050 -0.600 0.000 0.886 24 N CB 1.946 39.811 38.487 -1.037 0.000 1.203 24 N HN 0.618 nan 8.380 nan 0.000 0.496 25 c N 3.575 122.067 118.600 -0.180 0.000 2.455 25 c HA 0.355 4.925 4.570 -0.000 0.000 0.321 25 c C -1.079 173.115 174.090 0.173 0.000 1.102 25 c CA -0.743 55.581 56.329 -0.008 0.000 1.413 25 c CB -1.431 41.059 42.510 -0.034 0.000 1.952 25 c HN 0.651 nan 8.230 nan 0.000 0.428 26 Y N 5.791 126.187 120.300 0.160 0.000 2.404 26 Y HA 0.631 5.181 4.550 -0.000 0.000 0.344 26 Y C -0.463 175.550 175.900 0.188 0.000 0.970 26 Y CA -0.470 57.762 58.100 0.221 0.000 1.180 26 Y CB 1.028 39.689 38.460 0.335 0.000 1.138 26 Y HN 0.502 nan 8.280 nan 0.000 0.510 27 V N 6.854 126.791 119.914 0.037 0.000 2.384 27 V HA 0.587 4.707 4.120 -0.000 0.000 0.287 27 V C 0.002 176.134 176.094 0.063 0.000 1.020 27 V CA -0.305 61.998 62.300 0.005 0.000 0.850 27 V CB 1.221 33.039 31.823 -0.008 0.000 0.987 27 V HN 0.886 nan 8.190 nan 0.000 0.436 28 T N 1.074 115.640 114.554 0.021 0.000 2.804 28 T HA 0.608 4.958 4.350 -0.000 0.000 0.290 28 T C -0.114 174.688 174.700 0.170 0.000 1.099 28 T CA -0.569 61.563 62.100 0.053 0.000 1.011 28 T CB 1.710 70.420 68.868 -0.263 0.000 1.291 28 T HN 0.344 nan 8.240 nan 0.000 0.523 29 Q N -0.717 119.124 119.800 0.068 0.000 2.494 29 Q HA -0.119 4.221 4.340 -0.000 0.000 0.266 29 Q C -0.548 175.542 176.000 0.149 0.000 1.053 29 Q CA 1.070 56.918 55.803 0.074 0.000 1.029 29 Q CB -2.469 26.308 28.738 0.064 0.000 1.423 29 Q HN 0.732 nan 8.270 nan 0.000 0.516 30 F N -2.356 117.649 119.950 0.093 0.000 2.541 30 F HA 0.898 5.425 4.527 -0.000 0.000 0.331 30 F C -0.023 175.944 175.800 0.279 0.000 1.057 30 F CA -1.007 57.016 58.000 0.038 0.000 0.975 30 F CB 1.652 40.460 39.000 -0.320 0.000 1.246 30 F HN 0.054 nan 8.300 nan 0.000 0.484 31 H N 0.512 119.828 119.070 0.409 0.000 3.129 31 H HA 0.334 4.890 4.556 -0.000 0.000 0.342 31 H C -3.269 172.347 175.328 0.480 0.000 1.092 31 H CA -1.611 54.677 56.048 0.399 0.000 1.310 31 H CB 2.792 32.721 29.762 0.277 0.000 1.932 31 H HN 0.422 nan 8.280 nan 0.000 0.507 32 P HA 0.091 nan 4.420 nan 0.000 0.272 32 P C -2.068 175.142 177.300 -0.149 0.000 1.254 32 P CA -0.955 61.751 63.100 -0.656 0.000 0.795 32 P CB 0.554 32.021 31.700 -0.389 0.000 1.022 33 P HA -0.140 nan 4.420 nan 0.000 0.222 33 P C 0.458 177.761 177.300 0.005 0.000 1.153 33 P CA 1.251 64.001 63.100 -0.584 0.000 0.798 33 P CB -0.245 30.594 31.700 -1.435 0.000 0.796 34 H N 1.129 120.142 119.070 -0.095 0.000 2.964 34 H HA 0.278 4.834 4.556 -0.000 0.000 0.328 34 H C -0.416 174.927 175.328 0.026 0.000 1.030 34 H CA 0.574 56.593 56.048 -0.048 0.000 1.445 34 H CB 0.108 29.812 29.762 -0.097 0.000 1.449 34 H HN 0.037 nan 8.280 nan 0.000 0.581 35 I N 3.950 124.179 120.570 -0.568 0.000 2.908 35 I HA 0.198 4.368 4.170 -0.000 0.000 0.300 35 I C -1.472 174.372 176.117 -0.455 0.000 1.385 35 I CA -0.599 60.468 61.300 -0.388 0.000 1.004 35 I CB 2.324 40.007 38.000 -0.529 0.000 1.309 35 I HN 0.638 nan 8.210 nan 0.000 0.449 36 E N 6.503 126.535 120.200 -0.280 0.000 2.218 36 E HA 0.590 4.940 4.350 -0.000 0.000 0.263 36 E C -1.449 175.062 176.600 -0.148 0.000 0.879 36 E CA -0.469 55.815 56.400 -0.194 0.000 0.762 36 E CB 2.606 32.238 29.700 -0.114 0.000 1.166 36 E HN 0.356 nan 8.360 nan 0.000 0.415 37 I N 2.318 122.810 120.570 -0.130 0.000 2.465 37 I HA 0.296 4.466 4.170 -0.000 0.000 0.291 37 I C -0.344 175.722 176.117 -0.085 0.000 1.014 37 I CA -0.674 60.561 61.300 -0.109 0.000 1.093 37 I CB 1.753 39.689 38.000 -0.107 0.000 1.267 37 I HN 0.313 nan 8.210 nan 0.000 0.431 38 Q N 6.121 125.874 119.800 -0.078 0.000 2.375 38 Q HA 0.661 5.001 4.340 -0.000 0.000 0.271 38 Q C -1.278 174.679 176.000 -0.071 0.000 1.074 38 Q CA -0.870 54.892 55.803 -0.067 0.000 0.808 38 Q CB 3.427 32.131 28.738 -0.057 0.000 1.327 38 Q HN 0.550 nan 8.270 nan 0.000 0.441 39 M N 3.236 122.796 119.600 -0.065 0.000 2.311 39 M HA 0.512 4.992 4.480 -0.000 0.000 0.325 39 M C -1.170 175.111 176.300 -0.032 0.000 1.061 39 M CA -0.525 54.737 55.300 -0.064 0.000 0.957 39 M CB 1.373 33.921 32.600 -0.087 0.000 1.646 39 M HN 0.358 nan 8.290 nan 0.000 0.434 40 L N 2.656 123.866 121.223 -0.021 0.000 2.362 40 L HA 0.632 4.972 4.340 -0.000 0.000 0.271 40 L C -0.413 176.458 176.870 0.002 0.000 1.002 40 L CA -0.789 54.045 54.840 -0.011 0.000 0.818 40 L CB 2.034 44.069 42.059 -0.041 0.000 1.298 40 L HN 0.598 nan 8.230 nan 0.000 0.420 41 K N 2.740 123.114 120.400 -0.043 0.000 2.425 41 K HA 0.294 4.614 4.320 -0.000 0.000 0.259 41 K C -0.512 175.989 176.600 -0.166 0.000 0.978 41 K CA -0.456 55.692 56.287 -0.231 0.000 0.883 41 K CB 0.631 33.083 32.500 -0.081 0.000 1.110 41 K HN 0.684 nan 8.250 nan 0.000 0.436 42 N N 3.155 121.745 118.700 -0.184 0.000 2.727 42 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 42 N C 0.436 175.939 175.510 -0.012 0.000 1.048 42 N CA 1.447 54.457 53.050 -0.067 0.000 0.714 42 N CB -1.350 37.098 38.487 -0.065 0.000 0.959 42 N HN 1.107 nan 8.380 nan 0.000 0.544 43 G N -1.281 107.523 108.800 0.007 0.000 2.153 43 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.252 43 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.252 43 G C -0.010 174.888 174.900 -0.003 0.000 0.994 43 G CA 1.038 46.147 45.100 0.015 0.000 0.698 43 G HN 0.712 nan 8.290 nan 0.000 0.521 44 K N 0.685 121.077 120.400 -0.013 0.000 2.323 44 K HA 0.557 4.877 4.320 -0.000 0.000 0.259 44 K C 0.441 177.036 176.600 -0.008 0.000 0.947 44 K CA -1.038 55.244 56.287 -0.009 0.000 0.819 44 K CB 0.909 33.405 32.500 -0.006 0.000 1.109 44 K HN 0.124 nan 8.250 nan 0.000 0.429 45 K N 5.026 125.420 120.400 -0.010 0.000 2.511 45 K HA 0.027 4.347 4.320 -0.000 0.000 0.280 45 K C -0.466 176.133 176.600 -0.002 0.000 1.008 45 K CA 0.096 56.376 56.287 -0.012 0.000 1.050 45 K CB 0.230 32.720 32.500 -0.017 0.000 0.889 45 K HN 0.669 nan 8.250 nan 0.000 0.484 46 I N 8.476 129.047 120.570 0.002 0.000 2.416 46 I HA 0.044 4.214 4.170 -0.000 0.000 0.288 46 I C -0.771 175.344 176.117 -0.003 0.000 1.051 46 I CA -1.778 59.532 61.300 0.016 0.000 1.375 46 I CB 1.246 39.265 38.000 0.033 0.000 1.407 46 I HN 0.721 nan 8.210 nan 0.000 0.516 47 P HA -0.230 nan 4.420 nan 0.000 0.214 47 P C 0.122 177.410 177.300 -0.019 0.000 1.172 47 P CA 1.653 64.750 63.100 -0.006 0.000 0.925 47 P CB 0.130 31.832 31.700 0.004 0.000 0.793 48 K N 0.301 120.689 120.400 -0.021 0.000 2.598 48 K HA 0.369 4.689 4.320 -0.000 0.000 0.226 48 K C -0.688 175.868 176.600 -0.073 0.000 1.156 48 K CA -0.509 55.755 56.287 -0.038 0.000 1.122 48 K CB 0.891 33.376 32.500 -0.025 0.000 1.739 48 K HN -0.082 nan 8.250 nan 0.000 0.472 49 V N 3.087 122.947 119.914 -0.090 0.000 2.427 49 V HA 0.024 4.144 4.120 -0.000 0.000 0.268 49 V C 0.544 176.519 176.094 -0.198 0.000 1.046 49 V CA -0.315 61.898 62.300 -0.145 0.000 0.970 49 V CB 0.492 32.245 31.823 -0.118 0.000 1.001 49 V HN 0.490 nan 8.190 nan 0.000 0.476 50 E N 4.371 124.358 120.200 -0.354 0.000 2.343 50 E HA 0.418 4.768 4.350 -0.000 0.000 0.269 50 E C -0.581 175.793 176.600 -0.376 0.000 1.047 50 E CA -0.656 55.512 56.400 -0.386 0.000 0.874 50 E CB 1.769 31.131 29.700 -0.562 0.000 1.033 50 E HN 0.446 nan 8.360 nan 0.000 0.409 51 M N 1.781 121.282 119.600 -0.166 0.000 2.253 51 M HA 0.125 4.605 4.480 -0.000 0.000 0.314 51 M C -0.262 176.055 176.300 0.028 0.000 1.019 51 M CA -0.413 54.851 55.300 -0.061 0.000 0.932 51 M CB 1.667 34.244 32.600 -0.038 0.000 1.606 51 M HN 0.520 nan 8.290 nan 0.000 0.430 52 S N 2.470 118.237 115.700 0.111 0.000 2.606 52 S HA 0.341 4.811 4.470 -0.000 0.000 0.257 52 S C -0.103 174.553 174.600 0.092 0.000 1.327 52 S CA -0.590 57.692 58.200 0.137 0.000 0.984 52 S CB 0.387 63.695 63.200 0.181 0.000 0.941 52 S HN 0.694 nan 8.310 nan 0.000 0.576 53 D N 0.723 121.170 120.400 0.078 0.000 2.344 53 D HA 0.181 4.821 4.640 -0.000 0.000 0.244 53 D C 0.256 176.587 176.300 0.051 0.000 1.134 53 D CA 0.106 54.140 54.000 0.057 0.000 0.930 53 D CB 0.479 41.306 40.800 0.044 0.000 1.175 53 D HN 0.510 nan 8.370 nan 0.000 0.437 54 M N 0.765 120.396 119.600 0.052 0.000 2.242 54 M HA 0.133 4.613 4.480 -0.000 0.000 0.344 54 M C -0.029 176.251 176.300 -0.034 0.000 1.140 54 M CA 0.389 55.720 55.300 0.052 0.000 1.160 54 M CB 0.976 33.651 32.600 0.126 0.000 1.491 54 M HN 0.260 nan 8.290 nan 0.000 0.459 55 S N 1.822 117.378 115.700 -0.241 0.000 2.705 55 S HA 0.837 5.307 4.470 -0.000 0.000 0.280 55 S C -1.206 173.095 174.600 -0.498 0.000 1.174 55 S CA -0.759 57.169 58.200 -0.453 0.000 0.823 55 S CB 2.114 64.827 63.200 -0.812 0.000 1.162 55 S HN 0.614 nan 8.310 nan 0.000 0.487 56 F N -0.134 119.523 119.950 -0.488 0.000 2.613 56 F HA 0.862 5.389 4.527 -0.000 0.000 0.310 56 F C -0.265 175.527 175.800 -0.013 0.000 1.085 56 F CA -0.908 56.859 58.000 -0.388 0.000 0.945 56 F CB 0.895 39.419 39.000 -0.794 0.000 1.298 56 F HN 0.618 nan 8.300 nan 0.000 0.455 57 S N 1.084 116.954 115.700 0.284 0.000 2.730 57 S HA 0.421 4.891 4.470 -0.000 0.000 0.284 57 S C 0.571 175.168 174.600 -0.005 0.000 1.153 57 S CA -0.782 57.484 58.200 0.111 0.000 0.995 57 S CB 1.544 64.777 63.200 0.055 0.000 1.058 57 S HN 0.820 nan 8.310 nan 0.000 0.552 58 K N 0.442 120.757 120.400 -0.142 0.000 2.286 58 K HA -0.138 4.182 4.320 -0.000 0.000 0.203 58 K C 0.597 176.935 176.600 -0.436 0.000 1.045 58 K CA 1.691 57.803 56.287 -0.292 0.000 0.935 58 K CB -0.468 31.898 32.500 -0.224 0.000 0.737 58 K HN 0.805 nan 8.250 nan 0.000 0.460 59 D N -1.834 118.414 120.400 -0.253 0.000 2.336 59 D HA -0.080 4.560 4.640 -0.000 0.000 0.228 59 D C -0.039 176.215 176.300 -0.077 0.000 1.120 59 D CA -0.260 53.617 54.000 -0.206 0.000 0.839 59 D CB -0.428 40.340 40.800 -0.054 0.000 0.932 59 D HN 0.364 nan 8.370 nan 0.000 0.509 60 W N -0.110 121.182 121.300 -0.013 0.000 1.281 60 W HA -0.319 4.341 4.660 -0.000 0.000 0.233 60 W C 0.619 176.926 176.519 -0.353 0.000 0.961 60 W CA 0.574 57.791 57.345 -0.212 0.000 0.387 60 W CB -2.218 27.091 29.460 -0.253 0.000 1.962 60 W HN 0.204 nan 8.180 nan 0.000 1.278 61 S N 1.221 116.930 115.700 0.015 0.000 2.568 61 S HA 0.448 4.918 4.470 -0.000 0.000 0.282 61 S C -0.209 174.274 174.600 -0.196 0.000 1.338 61 S CA -0.398 57.783 58.200 -0.033 0.000 1.045 61 S CB 0.604 63.823 63.200 0.031 0.000 0.873 61 S HN 0.080 nan 8.310 nan 0.000 0.516 62 F N 1.888 121.631 119.950 -0.346 0.000 2.370 62 F HA 0.599 5.126 4.527 -0.000 0.000 0.324 62 F C 0.299 175.723 175.800 -0.626 0.000 1.116 62 F CA -0.516 57.143 58.000 -0.568 0.000 1.123 62 F CB 0.874 39.315 39.000 -0.933 0.000 1.238 62 F HN 0.782 nan 8.300 nan 0.000 0.536 63 Y N 0.452 120.694 120.300 -0.097 0.000 2.597 63 Y HA 0.833 5.383 4.550 -0.000 0.000 0.340 63 Y C -1.559 174.506 175.900 0.275 0.000 1.097 63 Y CA -1.816 56.346 58.100 0.103 0.000 1.037 63 Y CB 1.501 39.965 38.460 0.006 0.000 1.305 63 Y HN 0.647 nan 8.280 nan 0.000 0.463 64 I N 1.880 122.735 120.570 0.476 0.000 2.947 64 I HA 0.570 4.740 4.170 -0.000 0.000 0.301 64 I C -2.362 173.996 176.117 0.402 0.000 1.453 64 I CA -1.186 60.328 61.300 0.357 0.000 0.984 64 I CB 2.436 40.599 38.000 0.272 0.000 1.333 64 I HN 0.828 nan 8.210 nan 0.000 0.475 65 L N 5.601 127.027 121.223 0.339 0.000 2.372 65 L HA 0.876 5.216 4.340 -0.000 0.000 0.274 65 L C -0.854 176.149 176.870 0.222 0.000 0.988 65 L CA -0.021 55.018 54.840 0.332 0.000 0.833 65 L CB 1.359 43.614 42.059 0.328 0.000 1.236 65 L HN 0.635 nan 8.230 nan 0.000 0.410 66 A N 3.608 126.511 122.820 0.138 0.000 2.312 66 A HA 0.853 5.173 4.320 -0.000 0.000 0.328 66 A C -1.156 176.448 177.584 0.034 0.000 1.158 66 A CA -0.159 51.893 52.037 0.024 0.000 0.821 66 A CB 0.480 19.458 19.000 -0.037 0.000 1.170 66 A HN 1.026 nan 8.150 nan 0.000 0.490 67 H N -1.691 117.327 119.070 -0.086 0.000 3.042 67 H HA 0.857 5.413 4.556 -0.000 0.000 0.346 67 H C -0.734 174.525 175.328 -0.114 0.000 1.294 67 H CA -0.139 55.825 56.048 -0.140 0.000 1.141 67 H CB 1.573 31.257 29.762 -0.131 0.000 1.872 67 H HN 0.715 nan 8.280 nan 0.000 0.541 68 T N 0.008 114.533 114.554 -0.049 0.000 2.786 68 T HA 0.198 4.548 4.350 -0.000 0.000 0.316 68 T C -1.411 173.300 174.700 0.018 0.000 1.503 68 T CA -0.879 61.193 62.100 -0.046 0.000 1.019 68 T CB 1.750 70.566 68.868 -0.086 0.000 1.415 68 T HN 0.688 nan 8.240 nan 0.000 0.496 69 E N 1.497 121.733 120.200 0.060 0.000 2.354 69 E HA 0.538 4.888 4.350 -0.000 0.000 0.269 69 E C -0.814 175.890 176.600 0.173 0.000 1.036 69 E CA 0.062 56.527 56.400 0.107 0.000 0.876 69 E CB 0.729 30.466 29.700 0.062 0.000 1.009 69 E HN 0.491 nan 8.360 nan 0.000 0.416 70 F N -1.224 118.622 119.950 -0.174 0.000 2.741 70 F HA 0.422 4.949 4.527 -0.000 0.000 0.311 70 F C -1.337 174.335 175.800 -0.213 0.000 1.149 70 F CA -1.079 56.780 58.000 -0.235 0.000 0.930 70 F CB 1.100 39.771 39.000 -0.548 0.000 1.312 70 F HN 0.035 nan 8.300 nan 0.000 0.450 71 T N 4.128 118.398 114.554 -0.474 0.000 2.833 71 T HA 0.480 4.830 4.350 -0.000 0.000 0.297 71 T C -2.882 171.555 174.700 -0.439 0.000 1.015 71 T CA -1.162 60.638 62.100 -0.501 0.000 0.963 71 T CB 1.419 70.185 68.868 -0.169 0.000 0.955 71 T HN 0.497 nan 8.240 nan 0.000 0.449 72 P HA 0.296 nan 4.420 nan 0.000 0.271 72 P C -0.237 177.134 177.300 0.119 0.000 1.218 72 P CA -0.146 62.907 63.100 -0.080 0.000 0.780 72 P CB 0.908 32.637 31.700 0.048 0.000 0.901 73 T N -2.508 112.217 114.554 0.284 0.000 2.716 73 T HA 0.239 4.589 4.350 -0.000 0.000 0.286 73 T C 0.981 175.799 174.700 0.196 0.000 1.052 73 T CA -0.594 61.620 62.100 0.189 0.000 1.024 73 T CB 1.538 70.503 68.868 0.162 0.000 1.349 73 T HN 0.423 nan 8.240 nan 0.000 0.525 74 E N -0.065 120.210 120.200 0.125 0.000 2.072 74 E HA -0.120 4.230 4.350 -0.000 0.000 0.190 74 E C 1.706 178.363 176.600 0.095 0.000 0.982 74 E CA 1.815 58.272 56.400 0.096 0.000 0.803 74 E CB -0.149 29.587 29.700 0.060 0.000 0.755 74 E HN 0.827 nan 8.360 nan 0.000 0.453 75 T N -1.976 112.633 114.554 0.093 0.000 2.990 75 T HA 0.084 4.434 4.350 -0.000 0.000 0.250 75 T C 0.393 175.138 174.700 0.074 0.000 1.041 75 T CA -0.404 61.738 62.100 0.070 0.000 1.010 75 T CB 0.114 69.007 68.868 0.042 0.000 1.003 75 T HN -0.106 nan 8.240 nan 0.000 0.499 76 D N 3.684 124.149 120.400 0.109 0.000 2.382 76 D HA 0.295 4.935 4.640 -0.000 0.000 0.245 76 D C 0.467 176.783 176.300 0.027 0.000 1.120 76 D CA 0.418 54.439 54.000 0.034 0.000 0.890 76 D CB 1.581 42.409 40.800 0.048 0.000 1.201 76 D HN 0.537 nan 8.370 nan 0.000 0.433 77 T N -0.621 113.864 114.554 -0.115 0.000 2.925 77 T HA 0.630 4.980 4.350 -0.000 0.000 0.285 77 T C -0.665 173.877 174.700 -0.263 0.000 1.021 77 T CA -0.688 61.425 62.100 0.021 0.000 1.042 77 T CB 0.881 69.820 68.868 0.118 0.000 1.037 77 T HN 0.219 nan 8.240 nan 0.000 0.481 78 Y N -0.095 120.427 120.300 0.370 0.000 2.477 78 Y HA 0.738 5.288 4.550 -0.000 0.000 0.347 78 Y C 0.209 176.212 175.900 0.172 0.000 0.981 78 Y CA -0.884 57.344 58.100 0.212 0.000 1.033 78 Y CB 2.455 40.965 38.460 0.084 0.000 1.245 78 Y HN 1.219 nan 8.280 nan 0.000 0.455 79 A N 0.664 123.542 122.820 0.097 0.000 2.599 79 A HA 0.716 5.036 4.320 -0.000 0.000 0.290 79 A C -1.924 175.597 177.584 -0.105 0.000 1.101 79 A CA -0.761 51.208 52.037 -0.114 0.000 0.674 79 A CB 1.255 19.929 19.000 -0.544 0.000 1.277 79 A HN 0.837 nan 8.150 nan 0.000 0.419 80 c N 0.649 119.172 118.600 -0.129 0.000 2.369 80 c HA 0.831 5.401 4.570 -0.000 0.000 0.322 80 c C -0.087 173.934 174.090 -0.114 0.000 1.258 80 c CA -0.447 55.823 56.329 -0.099 0.000 1.487 80 c CB 0.408 42.880 42.510 -0.063 0.000 2.165 80 c HN 0.900 nan 8.230 nan 0.000 0.483 81 R N 4.609 125.049 120.500 -0.100 0.000 2.387 81 R HA 0.752 5.092 4.340 -0.000 0.000 0.314 81 R C -1.638 174.614 176.300 -0.081 0.000 0.958 81 R CA -0.335 55.711 56.100 -0.091 0.000 0.846 81 R CB 1.327 31.578 30.300 -0.081 0.000 1.147 81 R HN 0.639 nan 8.270 nan 0.000 0.447 82 V N 5.215 125.083 119.914 -0.076 0.000 2.378 82 V HA 0.314 4.434 4.120 -0.000 0.000 0.288 82 V C -0.385 175.672 176.094 -0.062 0.000 1.016 82 V CA -0.721 61.525 62.300 -0.091 0.000 0.840 82 V CB 1.535 33.289 31.823 -0.115 0.000 0.994 82 V HN 0.683 nan 8.190 nan 0.000 0.431 83 K N 3.970 124.333 120.400 -0.060 0.000 2.265 83 K HA 0.628 4.948 4.320 -0.000 0.000 0.267 83 K C -1.240 175.369 176.600 0.015 0.000 0.994 83 K CA -0.515 55.760 56.287 -0.020 0.000 0.860 83 K CB 0.945 33.432 32.500 -0.021 0.000 1.099 83 K HN 0.886 nan 8.250 nan 0.000 0.448 84 H N 1.869 120.893 119.070 -0.077 0.000 2.996 84 H HA 0.186 4.742 4.556 -0.000 0.000 0.368 84 H C -0.281 175.039 175.328 -0.012 0.000 1.185 84 H CA -0.516 55.491 56.048 -0.069 0.000 1.160 84 H CB 1.719 31.406 29.762 -0.125 0.000 1.820 84 H HN 0.688 nan 8.280 nan 0.000 0.547 85 D N 1.485 121.543 120.400 -0.570 0.000 2.311 85 D HA -0.149 4.491 4.640 -0.000 0.000 0.212 85 D C 1.692 177.910 176.300 -0.136 0.000 0.972 85 D CA 1.634 55.449 54.000 -0.308 0.000 0.887 85 D CB -0.003 40.610 40.800 -0.312 0.000 0.915 85 D HN 0.552 nan 8.370 nan 0.000 0.497 86 S N -0.976 114.724 115.700 0.000 0.000 2.481 86 S HA -0.012 4.458 4.470 -0.000 0.000 0.231 86 S C 0.950 175.618 174.600 0.113 0.000 0.996 86 S CA 0.169 58.471 58.200 0.169 0.000 0.942 86 S CB -0.048 63.377 63.200 0.376 0.000 0.768 86 S HN 0.120 nan 8.310 nan 0.000 0.520 87 M N 0.522 120.176 119.600 0.090 0.000 2.436 87 M HA 0.630 5.110 4.480 -0.000 0.000 0.331 87 M C 1.019 177.336 176.300 0.029 0.000 1.135 87 M CA -0.418 54.918 55.300 0.059 0.000 0.987 87 M CB 1.891 34.528 32.600 0.062 0.000 1.687 87 M HN 0.075 nan 8.290 nan 0.000 0.445 88 A N 1.744 124.578 122.820 0.023 0.000 2.015 88 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 88 A C 0.577 178.166 177.584 0.009 0.000 1.163 88 A CA 1.194 53.238 52.037 0.012 0.000 0.646 88 A CB -0.217 18.791 19.000 0.013 0.000 0.806 88 A HN 0.864 nan 8.150 nan 0.000 0.448 89 E N -0.955 119.253 120.200 0.013 0.000 2.408 89 E HA 0.516 4.866 4.350 -0.000 0.000 0.275 89 E C -3.215 173.390 176.600 0.009 0.000 0.935 89 E CA -2.640 53.765 56.400 0.009 0.000 0.775 89 E CB 0.537 30.243 29.700 0.010 0.000 1.277 89 E HN -0.095 nan 8.360 nan 0.000 0.455 90 P HA 0.046 nan 4.420 nan 0.000 0.265 90 P C -0.963 176.332 177.300 -0.007 0.000 1.193 90 P CA -0.048 63.048 63.100 -0.007 0.000 0.765 90 P CB 0.389 32.081 31.700 -0.014 0.000 0.823 91 K N 2.013 122.404 120.400 -0.014 0.000 2.185 91 K HA 0.452 4.772 4.320 -0.000 0.000 0.269 91 K C -0.841 175.734 176.600 -0.041 0.000 0.987 91 K CA -0.133 56.146 56.287 -0.014 0.000 0.865 91 K CB 0.467 32.963 32.500 -0.007 0.000 1.090 91 K HN 0.265 nan 8.250 nan 0.000 0.450 92 T N 3.787 118.312 114.554 -0.049 0.000 2.786 92 T HA 0.433 4.783 4.350 -0.000 0.000 0.283 92 T C -1.157 173.461 174.700 -0.137 0.000 0.992 92 T CA -0.655 61.370 62.100 -0.124 0.000 0.954 92 T CB 1.005 69.779 68.868 -0.156 0.000 0.934 92 T HN 0.300 nan 8.240 nan 0.000 0.440 93 V N 4.494 124.314 119.914 -0.157 0.000 2.409 93 V HA 0.406 4.526 4.120 -0.000 0.000 0.291 93 V C -0.830 175.181 176.094 -0.139 0.000 1.020 93 V CA -1.061 61.196 62.300 -0.071 0.000 0.848 93 V CB 0.862 32.695 31.823 0.016 0.000 0.990 93 V HN 0.792 nan 8.190 nan 0.000 0.430 94 Y N 2.363 122.724 120.300 0.101 0.000 2.304 94 Y HA 0.258 4.808 4.550 -0.000 0.000 0.327 94 Y C 0.176 176.202 175.900 0.211 0.000 1.209 94 Y CA 0.063 58.248 58.100 0.142 0.000 1.299 94 Y CB 0.779 39.298 38.460 0.098 0.000 1.249 94 Y HN 0.768 nan 8.280 nan 0.000 0.519 95 W N 4.936 126.367 121.300 0.218 0.000 2.253 95 W HA 0.206 4.866 4.660 -0.000 0.000 0.322 95 W C -0.819 175.817 176.519 0.194 0.000 1.342 95 W CA -0.715 56.730 57.345 0.166 0.000 1.218 95 W CB 0.462 30.007 29.460 0.142 0.000 1.205 95 W HN 0.396 nan 8.180 nan 0.000 0.551 96 D N 5.927 126.106 120.400 -0.369 0.000 2.469 96 D HA 0.130 4.770 4.640 -0.000 0.000 0.251 96 D C 1.318 177.196 176.300 -0.703 0.000 1.173 96 D CA -0.539 53.189 54.000 -0.454 0.000 0.882 96 D CB 1.048 41.768 40.800 -0.132 0.000 1.129 96 D HN 0.678 nan 8.370 nan 0.000 0.549 97 R N 2.151 122.044 120.500 -1.011 0.000 2.303 97 R HA -0.078 4.262 4.340 -0.000 0.000 0.225 97 R C -0.170 176.010 176.300 -0.199 0.000 1.114 97 R CA 0.936 56.654 56.100 -0.638 0.000 1.007 97 R CB 0.058 30.024 30.300 -0.556 0.000 0.861 97 R HN 0.127 nan 8.270 nan 0.000 0.471 98 D N 0.072 120.366 120.400 -0.176 0.000 2.340 98 D HA 0.124 4.764 4.640 -0.000 0.000 0.220 98 D C 0.432 176.715 176.300 -0.028 0.000 1.039 98 D CA 0.583 54.540 54.000 -0.071 0.000 0.866 98 D CB 0.308 41.069 40.800 -0.065 0.000 0.913 98 D HN 0.247 nan 8.370 nan 0.000 0.523 99 M N 0.000 119.590 119.600 -0.016 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.321 55.300 0.036 0.000 0.988 99 M CB 0.000 32.623 32.600 0.038 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411