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 3l9k_1_B DATA FIRST_RESID 3 DATA SEQUENCE QEVEETLKRI QSHKGVVGTI VVNNEGIPVK STLDNTTTVQ YAGLMSQLAD DATA SEQUENCE KARSVVRDLD PSNDMTFLRV RSKKHEIMVA PDKDFILIVI QNPTD 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.988 176.000 -0.020 0.000 1.003 3 Q CA 0.000 55.793 55.803 -0.016 0.000 1.022 3 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 4 E N -0.179 120.009 120.200 -0.020 0.000 2.219 4 E HA -0.132 4.217 4.350 -0.000 0.000 0.198 4 E C 1.767 178.348 176.600 -0.031 0.000 0.998 4 E CA 1.469 57.854 56.400 -0.024 0.000 0.818 4 E CB 0.012 29.698 29.700 -0.023 0.000 0.741 4 E HN 0.448 nan 8.360 nan 0.000 0.477 5 V N 1.117 121.011 119.914 -0.034 0.000 2.307 5 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 5 V C 1.779 177.845 176.094 -0.046 0.000 1.045 5 V CA 2.029 64.302 62.300 -0.044 0.000 1.024 5 V CB -0.205 31.588 31.823 -0.050 0.000 0.651 5 V HN 0.186 nan 8.190 nan 0.000 0.449 6 E N -0.017 120.161 120.200 -0.038 0.000 2.112 6 E HA -0.167 4.183 4.350 -0.000 0.000 0.190 6 E C 2.135 178.716 176.600 -0.031 0.000 0.979 6 E CA 0.968 57.347 56.400 -0.035 0.000 0.814 6 E CB -0.197 29.486 29.700 -0.029 0.000 0.762 6 E HN 0.721 nan 8.360 nan 0.000 0.460 7 E N 0.100 120.284 120.200 -0.028 0.000 2.482 7 E HA -0.069 4.281 4.350 -0.000 0.000 0.196 7 E C 0.924 177.507 176.600 -0.027 0.000 1.047 7 E CA 0.915 57.301 56.400 -0.024 0.000 0.869 7 E CB 0.220 29.908 29.700 -0.020 0.000 0.836 7 E HN 0.106 nan 8.360 nan 0.000 0.520 8 T N 0.440 114.973 114.554 -0.034 0.000 3.045 8 T HA 0.077 4.427 4.350 -0.000 0.000 0.239 8 T C 1.576 176.250 174.700 -0.044 0.000 1.008 8 T CA -0.061 62.015 62.100 -0.041 0.000 1.143 8 T CB -0.061 68.779 68.868 -0.046 0.000 0.894 8 T HN 0.085 nan 8.240 nan 0.000 0.451 9 L N 1.446 122.641 121.223 -0.047 0.000 2.263 9 L HA -0.033 4.307 4.340 -0.000 0.000 0.216 9 L C 2.220 179.068 176.870 -0.038 0.000 1.111 9 L CA 1.493 56.304 54.840 -0.049 0.000 0.773 9 L CB -0.107 41.919 42.059 -0.056 0.000 0.906 9 L HN 0.096 nan 8.230 nan 0.000 0.439 10 K N -0.987 119.394 120.400 -0.031 0.000 2.276 10 K HA -0.009 4.311 4.320 -0.000 0.000 0.198 10 K C 2.136 178.728 176.600 -0.014 0.000 1.052 10 K CA 0.089 56.363 56.287 -0.022 0.000 0.984 10 K CB 0.148 32.636 32.500 -0.020 0.000 0.836 10 K HN 0.149 nan 8.250 nan 0.000 0.490 11 R N 0.484 120.974 120.500 -0.018 0.000 2.241 11 R HA -0.007 4.333 4.340 -0.000 0.000 0.224 11 R C 1.977 178.272 176.300 -0.008 0.000 1.101 11 R CA 0.961 57.054 56.100 -0.012 0.000 0.995 11 R CB -0.026 30.259 30.300 -0.026 0.000 0.870 11 R HN 0.266 nan 8.270 nan 0.000 0.463 12 I N -0.582 119.977 120.570 -0.019 0.000 2.429 12 I HA -0.173 3.997 4.170 -0.000 0.000 0.247 12 I C 2.257 178.390 176.117 0.026 0.000 1.099 12 I CA 0.575 61.866 61.300 -0.015 0.000 1.422 12 I CB -0.013 37.966 38.000 -0.035 0.000 1.112 12 I HN 0.041 nan 8.210 nan 0.000 0.430 13 Q N 1.270 121.073 119.800 0.005 0.000 2.443 13 Q HA -0.170 4.170 4.340 -0.000 0.000 0.213 13 Q C 1.515 177.528 176.000 0.021 0.000 0.982 13 Q CA 1.878 57.683 55.803 0.004 0.000 0.894 13 Q CB -0.186 28.544 28.738 -0.014 0.000 0.947 13 Q HN 0.518 nan 8.270 nan 0.000 0.480 14 S N -1.969 113.755 115.700 0.040 0.000 2.650 14 S HA 0.125 4.594 4.470 -0.000 0.000 0.240 14 S C 0.137 174.785 174.600 0.081 0.000 1.007 14 S CA -0.706 57.518 58.200 0.041 0.000 0.984 14 S CB -0.334 62.881 63.200 0.026 0.000 0.910 14 S HN 0.505 nan 8.310 nan 0.000 0.509 15 H N 2.559 121.621 119.070 -0.012 0.000 2.928 15 H HA 0.168 4.724 4.556 -0.000 0.000 0.338 15 H C -0.179 175.146 175.328 -0.004 0.000 1.047 15 H CA -0.004 56.040 56.048 -0.007 0.000 1.435 15 H CB 0.440 30.199 29.762 -0.005 0.000 1.428 15 H HN 0.199 nan 8.280 nan 0.000 0.590 16 K N 2.888 123.093 120.400 -0.325 0.000 2.434 16 K HA -0.160 4.160 4.320 -0.000 0.000 0.266 16 K C 0.940 177.393 176.600 -0.244 0.000 1.096 16 K CA 1.263 57.373 56.287 -0.294 0.000 1.182 16 K CB -0.114 32.182 32.500 -0.340 0.000 0.813 16 K HN 0.971 nan 8.250 nan 0.000 0.490 17 G N 1.262 110.001 108.800 -0.101 0.000 2.159 17 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.227 17 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.227 17 G C -0.009 174.886 174.900 -0.009 0.000 0.986 17 G CA -0.167 44.904 45.100 -0.048 0.000 0.651 17 G HN 0.435 nan 8.290 nan 0.000 0.523 18 V N 0.585 120.500 119.914 0.001 0.000 2.509 18 V HA 0.537 4.657 4.120 -0.000 0.000 0.284 18 V C 1.371 177.458 176.094 -0.012 0.000 1.047 18 V CA -0.009 62.300 62.300 0.015 0.000 0.952 18 V CB 1.654 33.504 31.823 0.045 0.000 0.988 18 V HN 0.062 nan 8.190 nan 0.000 0.469 19 V N 2.909 122.802 119.914 -0.035 0.000 2.806 19 V HA 0.470 4.590 4.120 -0.000 0.000 0.239 19 V C 0.962 177.011 176.094 -0.076 0.000 1.113 19 V CA 1.341 63.612 62.300 -0.048 0.000 1.137 19 V CB 0.641 32.431 31.823 -0.054 0.000 0.865 19 V HN 0.948 nan 8.190 nan 0.000 0.482 20 G N -1.145 107.588 108.800 -0.112 0.000 2.708 20 G HA2 0.627 4.586 3.960 -0.000 0.000 0.289 20 G HA3 0.627 4.586 3.960 -0.000 0.000 0.289 20 G C -1.428 173.396 174.900 -0.126 0.000 1.416 20 G CA -0.217 44.800 45.100 -0.138 0.000 0.829 20 G HN 0.007 nan 8.290 nan 0.000 0.480 21 T N 0.068 114.550 114.554 -0.120 0.000 3.041 21 T HA 0.589 4.939 4.350 -0.000 0.000 0.321 21 T C -0.952 173.695 174.700 -0.090 0.000 1.184 21 T CA -0.216 61.830 62.100 -0.090 0.000 1.050 21 T CB 1.258 70.090 68.868 -0.061 0.000 1.159 21 T HN 0.535 nan 8.240 nan 0.000 0.469 22 I N 1.736 122.262 120.570 -0.072 0.000 2.802 22 I HA 0.650 4.820 4.170 -0.000 0.000 0.298 22 I C -1.021 175.076 176.117 -0.034 0.000 1.176 22 I CA -1.278 59.989 61.300 -0.056 0.000 1.025 22 I CB 2.503 40.473 38.000 -0.050 0.000 1.243 22 I HN 0.291 nan 8.210 nan 0.000 0.424 23 V N 5.115 125.006 119.914 -0.038 0.000 2.604 23 V HA 0.640 4.760 4.120 -0.000 0.000 0.305 23 V C -0.334 175.761 176.094 0.001 0.000 1.043 23 V CA -0.669 61.607 62.300 -0.040 0.000 0.888 23 V CB 2.343 34.092 31.823 -0.122 0.000 0.995 23 V HN 0.452 nan 8.190 nan 0.000 0.429 24 V N 3.249 123.201 119.914 0.063 0.000 3.102 24 V HA 0.601 4.721 4.120 -0.000 0.000 0.312 24 V C -0.712 175.526 176.094 0.241 0.000 1.135 24 V CA -0.788 61.580 62.300 0.113 0.000 1.022 24 V CB 2.687 34.568 31.823 0.096 0.000 1.056 24 V HN 1.069 nan 8.190 nan 0.000 0.436 25 N N 1.456 120.298 118.700 0.237 0.000 2.502 25 N HA 0.183 4.923 4.740 -0.000 0.000 0.280 25 N C 0.664 176.229 175.510 0.092 0.000 1.223 25 N CA -0.211 52.984 53.050 0.241 0.000 0.966 25 N CB 0.186 38.805 38.487 0.221 0.000 1.203 25 N HN 0.639 nan 8.380 nan 0.000 0.565 26 N N 0.505 119.207 118.700 0.004 0.000 2.122 26 N HA -0.319 4.420 4.740 -0.000 0.000 0.199 26 N C 0.648 176.163 175.510 0.009 0.000 1.007 26 N CA 2.102 55.145 53.050 -0.013 0.000 0.892 26 N CB -0.642 37.808 38.487 -0.063 0.000 1.050 26 N HN 0.796 nan 8.380 nan 0.000 0.468 27 E N -1.063 119.145 120.200 0.014 0.000 2.481 27 E HA 0.183 4.533 4.350 -0.000 0.000 0.195 27 E C 0.539 177.157 176.600 0.031 0.000 1.047 27 E CA 0.324 56.735 56.400 0.018 0.000 0.867 27 E CB -0.088 29.620 29.700 0.014 0.000 0.858 27 E HN 0.612 nan 8.360 nan 0.000 0.513 28 G N 1.416 110.243 108.800 0.046 0.000 2.164 28 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.212 28 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.212 28 G C -0.153 174.780 174.900 0.054 0.000 1.031 28 G CA -0.454 44.677 45.100 0.051 0.000 0.730 28 G HN 0.105 nan 8.290 nan 0.000 0.501 29 I N 0.866 121.474 120.570 0.063 0.000 2.406 29 I HA 0.351 4.521 4.170 -0.000 0.000 0.290 29 I C -2.176 173.979 176.117 0.062 0.000 0.999 29 I CA -2.833 58.501 61.300 0.057 0.000 1.124 29 I CB 1.609 39.640 38.000 0.052 0.000 1.289 29 I HN -0.143 nan 8.210 nan 0.000 0.441 30 P HA 0.155 nan 4.420 nan 0.000 0.271 30 P C 0.596 177.909 177.300 0.021 0.000 1.220 30 P CA 0.028 63.148 63.100 0.033 0.000 0.768 30 P CB 1.450 33.166 31.700 0.026 0.000 0.848 31 V N 3.195 123.109 119.914 0.000 0.000 2.785 31 V HA 0.129 4.249 4.120 -0.000 0.000 0.226 31 V C 0.943 177.012 176.094 -0.042 0.000 1.127 31 V CA 1.115 63.400 62.300 -0.025 0.000 1.193 31 V CB -0.425 31.354 31.823 -0.073 0.000 0.926 31 V HN 0.417 nan 8.190 nan 0.000 0.507 32 K N 0.195 120.556 120.400 -0.064 0.000 2.208 32 K HA 0.636 4.956 4.320 -0.000 0.000 0.247 32 K C -0.962 175.607 176.600 -0.052 0.000 0.953 32 K CA -0.011 56.242 56.287 -0.057 0.000 0.837 32 K CB 1.809 34.265 32.500 -0.072 0.000 1.131 32 K HN 0.408 nan 8.250 nan 0.000 0.431 33 S N 0.225 115.897 115.700 -0.046 0.000 2.570 33 S HA 0.058 4.528 4.470 -0.000 0.000 0.286 33 S C -0.210 174.359 174.600 -0.052 0.000 1.143 33 S CA -0.588 57.581 58.200 -0.050 0.000 0.921 33 S CB 1.081 64.256 63.200 -0.041 0.000 1.108 33 S HN 0.689 nan 8.310 nan 0.000 0.456 34 T N 3.082 117.598 114.554 -0.064 0.000 3.278 34 T HA 0.443 4.793 4.350 -0.000 0.000 0.251 34 T C 0.237 174.899 174.700 -0.063 0.000 1.039 34 T CA -0.115 61.950 62.100 -0.058 0.000 0.935 34 T CB -0.909 67.925 68.868 -0.056 0.000 1.034 34 T HN 0.491 nan 8.240 nan 0.000 0.575 35 L N 1.275 122.459 121.223 -0.066 0.000 2.333 35 L HA 0.522 4.861 4.340 -0.000 0.000 0.263 35 L C -0.488 176.362 176.870 -0.033 0.000 1.014 35 L CA -1.535 53.267 54.840 -0.063 0.000 0.820 35 L CB 1.799 43.792 42.059 -0.109 0.000 1.352 35 L HN 0.254 nan 8.230 nan 0.000 0.421 36 D N -0.536 119.853 120.400 -0.018 0.000 2.525 36 D HA -0.113 4.527 4.640 -0.000 0.000 0.235 36 D C 0.592 176.897 176.300 0.008 0.000 1.137 36 D CA 0.046 54.045 54.000 -0.002 0.000 0.868 36 D CB 0.590 41.394 40.800 0.007 0.000 1.180 36 D HN 0.557 nan 8.370 nan 0.000 0.465 37 N N 1.194 119.899 118.700 0.010 0.000 2.244 37 N HA -0.195 4.544 4.740 -0.000 0.000 0.183 37 N C 1.644 177.171 175.510 0.028 0.000 1.016 37 N CA 1.808 54.867 53.050 0.014 0.000 0.866 37 N CB -0.105 38.389 38.487 0.011 0.000 0.980 37 N HN 0.681 nan 8.380 nan 0.000 0.430 38 T N -3.930 110.642 114.554 0.030 0.000 2.788 38 T HA -0.088 4.262 4.350 -0.000 0.000 0.268 38 T C 1.899 176.634 174.700 0.059 0.000 1.044 38 T CA 1.715 63.838 62.100 0.037 0.000 1.139 38 T CB -0.881 68.005 68.868 0.031 0.000 0.867 38 T HN 0.025 nan 8.240 nan 0.000 0.454 39 T N 1.965 116.561 114.554 0.070 0.000 2.698 39 T HA -0.055 4.294 4.350 -0.000 0.000 0.260 39 T C 2.250 177.048 174.700 0.165 0.000 1.044 39 T CA 1.776 63.951 62.100 0.125 0.000 1.149 39 T CB -1.082 67.851 68.868 0.108 0.000 0.864 39 T HN 0.454 nan 8.240 nan 0.000 0.419 40 T N 2.258 116.862 114.554 0.083 0.000 2.792 40 T HA -0.143 4.206 4.350 -0.000 0.000 0.268 40 T C 2.009 176.771 174.700 0.103 0.000 1.059 40 T CA 0.993 63.130 62.100 0.062 0.000 1.136 40 T CB -0.628 68.246 68.868 0.009 0.000 0.846 40 T HN 0.161 nan 8.240 nan 0.000 0.489 41 V N 1.040 121.009 119.914 0.092 0.000 2.244 41 V HA -0.190 3.929 4.120 -0.000 0.000 0.244 41 V C 2.695 178.848 176.094 0.097 0.000 1.042 41 V CA 1.467 63.814 62.300 0.079 0.000 1.006 41 V CB -0.695 31.160 31.823 0.054 0.000 0.641 41 V HN 0.397 nan 8.190 nan 0.000 0.446 42 Q N -0.519 119.344 119.800 0.104 0.000 2.007 42 Q HA -0.301 4.038 4.340 -0.000 0.000 0.214 42 Q C 2.189 178.220 176.000 0.051 0.000 1.031 42 Q CA 2.814 58.651 55.803 0.056 0.000 0.886 42 Q CB -0.767 27.998 28.738 0.045 0.000 0.992 42 Q HN 0.730 nan 8.270 nan 0.000 0.415 43 Y N 0.103 120.412 120.300 0.015 0.000 2.097 43 Y HA -0.263 4.287 4.550 -0.001 0.000 0.282 43 Y C 2.547 178.457 175.900 0.017 0.000 1.152 43 Y CA 1.335 59.444 58.100 0.015 0.000 1.136 43 Y CB -0.882 37.583 38.460 0.007 0.000 0.975 43 Y HN 0.259 nan 8.280 nan 0.000 0.498 44 A N 0.348 123.285 122.820 0.195 0.000 1.869 44 A HA -0.273 4.046 4.320 -0.000 0.000 0.218 44 A C 2.602 180.232 177.584 0.076 0.000 1.203 44 A CA 2.385 54.490 52.037 0.114 0.000 0.638 44 A CB -1.685 17.368 19.000 0.088 0.000 0.831 44 A HN 0.526 nan 8.150 nan 0.000 0.450 45 G N -0.412 108.423 108.800 0.058 0.000 2.514 45 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 45 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 45 G C 1.580 176.493 174.900 0.020 0.000 1.198 45 G CA 1.235 46.354 45.100 0.032 0.000 0.780 45 G HN 0.450 nan 8.290 nan 0.000 0.565 46 L N -0.357 120.868 121.223 0.003 0.000 2.005 46 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 46 L C 3.131 180.003 176.870 0.004 0.000 1.072 46 L CA 0.876 55.706 54.840 -0.016 0.000 0.744 46 L CB -0.495 41.523 42.059 -0.068 0.000 0.895 46 L HN 0.144 nan 8.230 nan 0.000 0.433 47 M N -0.504 119.112 119.600 0.028 0.000 2.149 47 M HA -0.176 4.304 4.480 -0.000 0.000 0.261 47 M C 2.537 178.867 176.300 0.049 0.000 1.064 47 M CA 1.425 56.755 55.300 0.051 0.000 1.102 47 M CB -1.443 31.216 32.600 0.099 0.000 1.369 47 M HN 0.119 nan 8.290 nan 0.000 0.408 48 S N 0.124 115.854 115.700 0.050 0.000 2.359 48 S HA -0.187 4.283 4.470 -0.000 0.000 0.224 48 S C 1.920 176.538 174.600 0.031 0.000 1.035 48 S CA 1.331 59.559 58.200 0.045 0.000 1.018 48 S CB -0.058 63.169 63.200 0.045 0.000 0.876 48 S HN 0.526 nan 8.310 nan 0.000 0.448 49 Q N 0.156 119.969 119.800 0.022 0.000 2.002 49 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 49 Q C 2.224 178.232 176.000 0.013 0.000 0.988 49 Q CA 1.615 57.426 55.803 0.014 0.000 0.843 49 Q CB -0.415 28.326 28.738 0.006 0.000 0.908 49 Q HN 0.356 nan 8.270 nan 0.000 0.420 50 L N 0.763 121.993 121.223 0.012 0.000 1.997 50 L HA -0.264 4.076 4.340 -0.000 0.000 0.216 50 L C 2.203 179.083 176.870 0.016 0.000 1.074 50 L CA 2.351 57.198 54.840 0.011 0.000 0.763 50 L CB -1.013 41.053 42.059 0.011 0.000 0.890 50 L HN 0.233 nan 8.230 nan 0.000 0.434 51 A N -1.112 121.724 122.820 0.027 0.000 1.940 51 A HA -0.248 4.071 4.320 -0.000 0.000 0.219 51 A C 1.929 179.529 177.584 0.026 0.000 1.176 51 A CA 1.971 54.028 52.037 0.033 0.000 0.631 51 A CB -0.877 18.151 19.000 0.047 0.000 0.814 51 A HN 0.553 nan 8.150 nan 0.000 0.446 52 D N -0.376 120.037 120.400 0.022 0.000 2.088 52 D HA -0.156 4.484 4.640 -0.000 0.000 0.191 52 D C 1.908 178.216 176.300 0.012 0.000 0.992 52 D CA 1.774 55.784 54.000 0.016 0.000 0.831 52 D CB -0.349 40.459 40.800 0.013 0.000 0.973 52 D HN 0.401 nan 8.370 nan 0.000 0.447 53 K N 0.973 121.379 120.400 0.009 0.000 2.015 53 K HA -0.205 4.115 4.320 -0.000 0.000 0.216 53 K C 1.872 178.476 176.600 0.006 0.000 1.052 53 K CA 1.987 58.277 56.287 0.006 0.000 0.937 53 K CB -0.780 31.722 32.500 0.003 0.000 0.719 53 K HN 0.081 nan 8.250 nan 0.000 0.446 54 A N 0.726 123.550 122.820 0.007 0.000 1.859 54 A HA -0.252 4.067 4.320 -0.000 0.000 0.217 54 A C 2.270 179.861 177.584 0.010 0.000 1.198 54 A CA 2.241 54.282 52.037 0.006 0.000 0.629 54 A CB -0.851 18.153 19.000 0.006 0.000 0.830 54 A HN 0.451 nan 8.150 nan 0.000 0.446 55 R N -0.588 119.922 120.500 0.016 0.000 2.133 55 R HA -0.145 4.195 4.340 -0.000 0.000 0.247 55 R C 2.512 178.819 176.300 0.013 0.000 1.151 55 R CA 1.783 57.894 56.100 0.018 0.000 0.971 55 R CB -0.255 30.057 30.300 0.021 0.000 0.866 55 R HN 0.600 nan 8.270 nan 0.000 0.447 56 S N -0.489 115.217 115.700 0.010 0.000 2.362 56 S HA -0.062 4.408 4.470 -0.000 0.000 0.221 56 S C 1.959 176.563 174.600 0.005 0.000 1.032 56 S CA 0.869 59.073 58.200 0.007 0.000 0.973 56 S CB -0.075 63.128 63.200 0.005 0.000 0.849 56 S HN 0.077 nan 8.310 nan 0.000 0.465 57 V N 2.039 121.956 119.914 0.005 0.000 2.250 57 V HA -0.216 3.904 4.120 -0.000 0.000 0.250 57 V C 2.344 178.441 176.094 0.005 0.000 1.060 57 V CA 1.820 64.122 62.300 0.003 0.000 1.030 57 V CB -0.758 31.066 31.823 0.002 0.000 0.643 57 V HN 0.339 nan 8.190 nan 0.000 0.445 58 V N -0.389 119.530 119.914 0.007 0.000 2.392 58 V HA -0.229 3.890 4.120 -0.000 0.000 0.249 58 V C 2.630 178.729 176.094 0.008 0.000 1.059 58 V CA 1.809 64.115 62.300 0.009 0.000 1.051 58 V CB -0.821 31.010 31.823 0.014 0.000 0.658 58 V HN 0.433 nan 8.190 nan 0.000 0.455 59 R N 0.364 120.869 120.500 0.008 0.000 2.120 59 R HA -0.107 4.232 4.340 -0.000 0.000 0.234 59 R C 1.791 178.094 176.300 0.005 0.000 1.123 59 R CA 1.354 57.459 56.100 0.007 0.000 0.975 59 R CB -0.667 29.637 30.300 0.006 0.000 0.866 59 R HN 0.592 nan 8.270 nan 0.000 0.446 60 D N 0.060 120.462 120.400 0.004 0.000 2.271 60 D HA 0.008 4.647 4.640 -0.000 0.000 0.206 60 D C 2.006 178.308 176.300 0.003 0.000 0.967 60 D CA 0.337 54.339 54.000 0.003 0.000 0.867 60 D CB -0.035 40.767 40.800 0.002 0.000 0.960 60 D HN 0.144 nan 8.370 nan 0.000 0.509 61 L N -0.010 121.215 121.223 0.003 0.000 2.201 61 L HA -0.023 4.317 4.340 -0.000 0.000 0.212 61 L C 0.423 177.295 176.870 0.004 0.000 1.105 61 L CA 0.833 55.675 54.840 0.003 0.000 0.775 61 L CB 0.062 42.123 42.059 0.004 0.000 0.913 61 L HN -0.053 nan 8.230 nan 0.000 0.440 62 D N -2.218 118.184 120.400 0.005 0.000 2.726 62 D HA 0.124 4.764 4.640 -0.000 0.000 0.203 62 D C -2.386 173.917 176.300 0.005 0.000 1.297 62 D CA -1.140 52.863 54.000 0.005 0.000 0.863 62 D CB 1.857 42.660 40.800 0.006 0.000 1.669 62 D HN -0.308 nan 8.370 nan 0.000 0.561 63 P HA -0.008 nan 4.420 nan 0.000 0.225 63 P C 0.986 178.288 177.300 0.005 0.000 1.156 63 P CA 0.698 63.800 63.100 0.004 0.000 0.787 63 P CB 0.226 31.928 31.700 0.003 0.000 0.802 64 S N -2.540 113.163 115.700 0.005 0.000 2.710 64 S HA 0.125 4.595 4.470 -0.000 0.000 0.224 64 S C 0.601 175.205 174.600 0.007 0.000 0.948 64 S CA -0.322 57.881 58.200 0.005 0.000 0.949 64 S CB -1.057 62.145 63.200 0.005 0.000 0.778 64 S HN -0.070 nan 8.310 nan 0.000 0.498 65 N N 1.336 120.041 118.700 0.009 0.000 2.269 65 N HA 0.511 5.251 4.740 -0.000 0.000 0.304 65 N C -2.235 173.283 175.510 0.013 0.000 1.072 65 N CA -0.393 52.664 53.050 0.012 0.000 0.802 65 N CB 1.874 40.368 38.487 0.012 0.000 1.348 65 N HN 0.049 nan 8.380 nan 0.000 0.484 66 D N 1.527 121.937 120.400 0.017 0.000 2.757 66 D HA 0.181 4.821 4.640 -0.000 0.000 0.249 66 D C -0.122 176.195 176.300 0.030 0.000 1.168 66 D CA -0.380 53.632 54.000 0.020 0.000 0.870 66 D CB 1.711 42.521 40.800 0.017 0.000 1.411 66 D HN 0.501 nan 8.370 nan 0.000 0.525 67 M N 1.678 121.298 119.600 0.034 0.000 2.249 67 M HA 0.066 4.546 4.480 -0.000 0.000 0.340 67 M C 0.937 177.278 176.300 0.069 0.000 1.166 67 M CA 0.608 55.937 55.300 0.049 0.000 1.115 67 M CB 0.940 33.567 32.600 0.046 0.000 1.606 67 M HN 0.468 nan 8.290 nan 0.000 0.448 68 T N 2.661 117.275 114.554 0.101 0.000 2.978 68 T HA 0.225 4.574 4.350 -0.000 0.000 0.248 68 T C -0.427 174.403 174.700 0.217 0.000 1.018 68 T CA -0.145 62.026 62.100 0.119 0.000 1.026 68 T CB 0.318 69.243 68.868 0.094 0.000 1.032 68 T HN 0.594 nan 8.240 nan 0.000 0.485 69 F N 1.460 121.418 119.950 0.014 0.000 2.639 69 F HA 0.663 5.190 4.527 0.000 0.000 0.320 69 F C -2.383 173.427 175.800 0.017 0.000 1.128 69 F CA -2.581 55.428 58.000 0.015 0.000 1.037 69 F CB 1.658 40.665 39.000 0.012 0.000 1.288 69 F HN 0.192 nan 8.300 nan 0.000 0.463 70 L N 6.552 127.722 121.223 -0.088 0.000 2.370 70 L HA 0.879 5.219 4.340 -0.000 0.000 0.266 70 L C -1.659 174.972 176.870 -0.399 0.000 1.002 70 L CA -0.513 54.178 54.840 -0.248 0.000 0.818 70 L CB 2.181 44.205 42.059 -0.059 0.000 1.325 70 L HN 0.710 nan 8.230 nan 0.000 0.418 71 R N 3.660 123.956 120.500 -0.340 0.000 2.515 71 R HA 0.661 5.000 4.340 -0.000 0.000 0.278 71 R C -1.726 174.507 176.300 -0.112 0.000 1.107 71 R CA -0.793 55.169 56.100 -0.231 0.000 0.945 71 R CB 1.212 31.319 30.300 -0.322 0.000 1.219 71 R HN 0.681 nan 8.270 nan 0.000 0.434 72 V N 1.361 121.253 119.914 -0.036 0.000 2.417 72 V HA 0.594 4.713 4.120 -0.000 0.000 0.291 72 V C -0.461 175.657 176.094 0.040 0.000 1.024 72 V CA -0.839 61.460 62.300 -0.002 0.000 0.861 72 V CB 1.637 33.469 31.823 0.014 0.000 0.985 72 V HN 0.870 nan 8.190 nan 0.000 0.436 73 R N 4.365 124.882 120.500 0.028 0.000 2.338 73 R HA 0.642 4.982 4.340 -0.000 0.000 0.317 73 R C -0.164 176.152 176.300 0.028 0.000 0.968 73 R CA -0.208 55.920 56.100 0.048 0.000 0.849 73 R CB 1.593 31.907 30.300 0.023 0.000 1.128 73 R HN 0.980 nan 8.270 nan 0.000 0.448 74 S N 2.741 118.456 115.700 0.026 0.000 2.758 74 S HA 0.269 4.739 4.470 -0.000 0.000 0.292 74 S C 0.812 175.369 174.600 -0.071 0.000 1.131 74 S CA -0.991 57.169 58.200 -0.066 0.000 0.997 74 S CB 1.543 64.605 63.200 -0.231 0.000 1.111 74 S HN 0.559 nan 8.310 nan 0.000 0.552 75 K N 0.765 121.110 120.400 -0.093 0.000 2.097 75 K HA -0.007 4.313 4.320 -0.000 0.000 0.205 75 K C 1.748 178.297 176.600 -0.085 0.000 1.050 75 K CA 0.996 57.242 56.287 -0.069 0.000 0.938 75 K CB -0.102 32.362 32.500 -0.060 0.000 0.718 75 K HN 0.409 nan 8.250 nan 0.000 0.442 76 K N -0.105 120.188 120.400 -0.178 0.000 2.167 76 K HA -0.057 4.263 4.320 -0.000 0.000 0.203 76 K C 0.347 176.915 176.600 -0.054 0.000 1.052 76 K CA 0.925 57.106 56.287 -0.176 0.000 0.956 76 K CB 0.084 32.410 32.500 -0.290 0.000 0.735 76 K HN 0.360 nan 8.250 nan 0.000 0.451 77 H N -2.149 116.938 119.070 0.028 0.000 2.838 77 H HA 0.346 4.902 4.556 0.000 0.000 0.269 77 H C -1.813 173.537 175.328 0.036 0.000 1.463 77 H CA -1.363 54.706 56.048 0.034 0.000 1.141 77 H CB 0.655 30.445 29.762 0.047 0.000 1.821 77 H HN -0.066 nan 8.280 nan 0.000 0.544 78 E N 0.589 120.974 120.200 0.308 0.000 2.222 78 E HA 0.609 4.959 4.350 -0.000 0.000 0.267 78 E C -1.250 175.403 176.600 0.088 0.000 0.884 78 E CA -0.825 55.691 56.400 0.194 0.000 0.764 78 E CB 1.670 31.431 29.700 0.102 0.000 1.169 78 E HN 0.527 nan 8.360 nan 0.000 0.413 79 I N 5.410 126.036 120.570 0.093 0.000 2.377 79 I HA 0.343 4.513 4.170 -0.000 0.000 0.293 79 I C 0.066 176.211 176.117 0.048 0.000 0.987 79 I CA -0.601 60.727 61.300 0.046 0.000 1.185 79 I CB 1.149 39.206 38.000 0.095 0.000 1.341 79 I HN 0.498 nan 8.210 nan 0.000 0.455 80 M N 5.740 125.384 119.600 0.072 0.000 2.716 80 M HA 0.804 5.284 4.480 -0.000 0.000 0.307 80 M C -1.270 175.127 176.300 0.162 0.000 1.223 80 M CA -0.991 54.377 55.300 0.113 0.000 0.871 80 M CB 2.313 35.073 32.600 0.267 0.000 1.739 80 M HN 0.204 nan 8.290 nan 0.000 0.475 81 V N 1.094 121.144 119.914 0.227 0.000 2.610 81 V HA 0.543 4.663 4.120 -0.000 0.000 0.288 81 V C -0.684 175.591 176.094 0.302 0.000 1.055 81 V CA -0.791 61.627 62.300 0.196 0.000 0.902 81 V CB 1.444 33.339 31.823 0.121 0.000 1.030 81 V HN 1.032 nan 8.190 nan 0.000 0.448 82 A N 7.180 130.140 122.820 0.232 0.000 2.294 82 A HA 0.874 5.193 4.320 -0.000 0.000 0.316 82 A C -2.611 175.038 177.584 0.109 0.000 1.359 82 A CA -1.467 50.667 52.037 0.162 0.000 0.956 82 A CB 0.561 19.552 19.000 -0.014 0.000 1.155 82 A HN 0.499 nan 8.150 nan 0.000 0.544 83 P HA 0.540 nan 4.420 nan 0.000 0.301 83 P C -1.432 175.910 177.300 0.070 0.000 1.338 83 P CA -0.279 62.875 63.100 0.090 0.000 0.834 83 P CB 1.823 33.572 31.700 0.083 0.000 0.967 84 D N 3.324 123.765 120.400 0.068 0.000 2.849 84 D HA 0.187 4.826 4.640 -0.000 0.000 0.314 84 D C 0.481 176.789 176.300 0.014 0.000 1.210 84 D CA -0.312 53.716 54.000 0.047 0.000 0.756 84 D CB 0.602 41.437 40.800 0.057 0.000 1.222 84 D HN 0.261 nan 8.370 nan 0.000 0.521 85 K N -0.277 120.117 120.400 -0.010 0.000 3.714 85 K HA -0.194 4.125 4.320 -0.000 0.000 0.437 85 K C 0.358 176.891 176.600 -0.111 0.000 0.384 85 K CA 1.827 58.083 56.287 -0.053 0.000 1.920 85 K CB -0.814 31.650 32.500 -0.061 0.000 0.677 85 K HN 0.293 nan 8.250 nan 0.000 0.463 86 D N -1.755 118.530 120.400 -0.192 0.000 2.204 86 D HA 0.203 4.843 4.640 -0.000 0.000 0.337 86 D C -0.168 175.901 176.300 -0.385 0.000 1.054 86 D CA 0.057 53.831 54.000 -0.377 0.000 0.869 86 D CB 0.220 40.609 40.800 -0.686 0.000 1.548 86 D HN 0.066 nan 8.370 nan 0.000 0.530 87 F N 1.624 121.579 119.950 0.008 0.000 2.551 87 F HA 0.578 5.104 4.527 -0.000 0.000 0.316 87 F C -0.147 175.661 175.800 0.013 0.000 1.089 87 F CA -2.066 55.939 58.000 0.008 0.000 0.915 87 F CB 2.160 41.161 39.000 0.002 0.000 1.186 87 F HN -0.090 nan 8.300 nan 0.000 0.456 88 I N 2.102 122.810 120.570 0.230 0.000 2.619 88 I HA 0.536 4.706 4.170 -0.000 0.000 0.292 88 I C -1.988 174.186 176.117 0.095 0.000 1.100 88 I CA -0.798 60.583 61.300 0.136 0.000 1.043 88 I CB 2.442 40.507 38.000 0.109 0.000 1.239 88 I HN 0.549 nan 8.210 nan 0.000 0.420 89 L N 6.653 127.919 121.223 0.071 0.000 2.262 89 L HA 0.527 4.866 4.340 -0.000 0.000 0.288 89 L C -0.925 175.977 176.870 0.053 0.000 1.035 89 L CA -0.668 54.193 54.840 0.036 0.000 0.820 89 L CB 1.201 43.267 42.059 0.012 0.000 1.204 89 L HN 0.620 nan 8.230 nan 0.000 0.424 90 I N 5.273 125.867 120.570 0.041 0.000 2.396 90 I HA 0.357 4.527 4.170 -0.000 0.000 0.292 90 I C -0.124 175.997 176.117 0.008 0.000 0.999 90 I CA -0.167 61.161 61.300 0.047 0.000 1.310 90 I CB 1.787 39.819 38.000 0.054 0.000 1.404 90 I HN 0.330 nan 8.210 nan 0.000 0.496 91 V N 6.918 126.844 119.914 0.019 0.000 2.733 91 V HA 0.588 4.708 4.120 -0.000 0.000 0.306 91 V C -0.989 175.084 176.094 -0.036 0.000 1.084 91 V CA -0.633 61.654 62.300 -0.021 0.000 0.905 91 V CB 1.839 33.663 31.823 0.001 0.000 1.010 91 V HN 0.464 nan 8.190 nan 0.000 0.424 92 I N 4.755 125.259 120.570 -0.111 0.000 2.385 92 I HA 0.577 4.747 4.170 -0.000 0.000 0.294 92 I C 0.017 176.076 176.117 -0.097 0.000 0.988 92 I CA -0.115 61.085 61.300 -0.168 0.000 1.265 92 I CB 1.115 38.938 38.000 -0.295 0.000 1.388 92 I HN 0.852 nan 8.210 nan 0.000 0.480 93 Q N 4.201 123.969 119.800 -0.054 0.000 2.413 93 Q HA 0.419 4.759 4.340 -0.000 0.000 0.276 93 Q C -1.094 174.933 176.000 0.044 0.000 1.099 93 Q CA -0.719 55.090 55.803 0.011 0.000 0.814 93 Q CB 2.679 31.452 28.738 0.058 0.000 1.379 93 Q HN 0.615 nan 8.270 nan 0.000 0.436 94 N N 3.261 121.991 118.700 0.049 0.000 2.589 94 N HA 0.285 5.025 4.740 -0.000 0.000 0.232 94 N C -2.362 173.179 175.510 0.051 0.000 1.015 94 N CA -1.370 51.723 53.050 0.071 0.000 0.931 94 N CB 1.041 39.559 38.487 0.052 0.000 1.150 94 N HN 0.339 nan 8.380 nan 0.000 0.512 95 P HA -0.012 nan 4.420 nan 0.000 0.276 95 P C 0.053 177.370 177.300 0.027 0.000 1.264 95 P CA 0.024 63.151 63.100 0.045 0.000 0.815 95 P CB 0.512 32.243 31.700 0.051 0.000 1.121 96 T N -1.672 112.895 114.554 0.022 0.000 3.884 96 T HA 0.527 4.877 4.350 -0.000 0.000 0.284 96 T C -0.733 173.975 174.700 0.013 0.000 0.961 96 T CA 0.596 62.703 62.100 0.012 0.000 1.071 96 T CB -1.263 67.607 68.868 0.004 0.000 1.121 96 T HN 0.693 nan 8.240 nan 0.000 0.496 97 D N 0.000 120.409 120.400 0.015 0.000 6.856 97 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 97 D CA 0.000 54.008 54.000 0.013 0.000 0.868 97 D CB 0.000 nan 40.800 nan 0.000 0.688 97 D HN 0.000 nan 8.370 nan 0.000 0.683