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 2qow_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRHYEIVFMV HPDQSEQVPG MIERYTAAIT GAEGKIHRLE DWGRRQLAYP DATA SEQUENCE INKLHKAHYV LMNVEAPQEV IDELETTFRF NDAVIRSMVM RTKHAVTEAS 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 0.000 176.395 176.300 0.159 0.000 1.140 1 M CA 0.000 55.367 55.300 0.112 0.000 0.988 1 M CB 0.000 32.654 32.600 0.090 0.000 1.302 2 R N 2.683 123.234 120.500 0.086 0.000 2.678 2 R HA 0.128 4.468 4.340 -0.000 0.000 0.264 2 R C -0.838 175.401 176.300 -0.103 0.000 0.995 2 R CA 0.750 56.816 56.100 -0.056 0.000 1.098 2 R CB 0.577 30.741 30.300 -0.227 0.000 0.949 2 R HN 0.734 nan 8.270 nan 0.000 0.422 3 H N 1.403 120.236 119.070 -0.396 0.000 2.499 3 H HA 0.294 4.850 4.556 -0.000 0.000 0.352 3 H C -1.022 173.926 175.328 -0.634 0.000 1.237 3 H CA -0.800 55.066 56.048 -0.304 0.000 1.343 3 H CB 1.016 30.746 29.762 -0.053 0.000 1.578 3 H HN 0.483 nan 8.280 nan 0.000 0.577 4 Y N -0.170 120.246 120.300 0.194 0.000 2.298 4 Y HA 0.050 4.600 4.550 0.000 0.000 0.322 4 Y C -0.023 175.949 175.900 0.120 0.000 1.138 4 Y CA -0.712 57.465 58.100 0.128 0.000 1.127 4 Y CB 1.401 39.920 38.460 0.098 0.000 1.178 4 Y HN 0.653 nan 8.280 nan 0.000 0.428 5 E N 4.314 124.654 120.200 0.233 0.000 2.515 5 E HA 0.106 4.456 4.350 -0.000 0.000 0.315 5 E C -0.154 176.542 176.600 0.159 0.000 1.523 5 E CA -0.415 56.090 56.400 0.177 0.000 1.704 5 E CB -0.083 29.698 29.700 0.135 0.000 1.395 5 E HN 0.670 nan 8.360 nan 0.000 0.490 6 I N 0.378 121.059 120.570 0.185 0.000 2.752 6 I HA 0.073 4.243 4.170 -0.000 0.000 0.287 6 I C -0.811 175.368 176.117 0.103 0.000 1.188 6 I CA 0.127 61.513 61.300 0.143 0.000 1.427 6 I CB 1.309 39.414 38.000 0.176 0.000 1.365 6 I HN -0.028 nan 8.210 nan 0.000 0.585 7 V N 8.510 128.444 119.914 0.034 0.000 2.697 7 V HA 0.623 4.743 4.120 -0.000 0.000 0.300 7 V C -1.441 174.568 176.094 -0.142 0.000 1.115 7 V CA -0.481 61.774 62.300 -0.075 0.000 0.912 7 V CB 1.347 33.129 31.823 -0.070 0.000 1.024 7 V HN 0.849 nan 8.190 nan 0.000 0.431 8 F N 5.790 125.588 119.950 -0.252 0.000 2.551 8 F HA 0.859 5.386 4.527 -0.000 0.000 0.316 8 F C -0.537 175.027 175.800 -0.393 0.000 1.089 8 F CA -1.241 56.522 58.000 -0.395 0.000 0.915 8 F CB 2.149 40.795 39.000 -0.591 0.000 1.186 8 F HN 0.531 nan 8.300 nan 0.000 0.456 9 M N 3.503 122.870 119.600 -0.388 0.000 2.114 9 M HA 0.716 5.196 4.480 -0.000 0.000 0.332 9 M C -1.679 174.532 176.300 -0.148 0.000 1.014 9 M CA -0.768 54.161 55.300 -0.618 0.000 0.956 9 M CB 1.347 33.180 32.600 -1.278 0.000 1.551 9 M HN 0.460 nan 8.290 nan 0.000 0.427 10 V N 2.276 122.218 119.914 0.047 0.000 2.743 10 V HA 0.217 4.337 4.120 -0.000 0.000 0.301 10 V C 0.747 176.921 176.094 0.134 0.000 1.057 10 V CA -0.621 61.775 62.300 0.159 0.000 1.006 10 V CB 1.232 33.208 31.823 0.255 0.000 1.024 10 V HN 0.832 nan 8.190 nan 0.000 0.473 11 H N 6.527 125.631 119.070 0.056 0.000 3.064 11 H HA -0.004 4.552 4.556 -0.000 0.000 0.329 11 H C -1.501 173.862 175.328 0.059 0.000 1.020 11 H CA -0.693 55.381 56.048 0.043 0.000 1.402 11 H CB 1.557 31.337 29.762 0.031 0.000 1.379 11 H HN 0.401 nan 8.280 nan 0.000 0.594 12 P HA -0.173 nan 4.420 nan 0.000 0.214 12 P C 0.184 177.493 177.300 0.014 0.000 1.163 12 P CA 1.268 64.285 63.100 -0.138 0.000 0.889 12 P CB 0.234 31.795 31.700 -0.233 0.000 0.790 13 D N 0.531 121.005 120.400 0.124 0.000 3.008 13 D HA 0.037 4.677 4.640 -0.000 0.000 0.242 13 D C 1.061 177.504 176.300 0.239 0.000 1.222 13 D CA 0.422 54.557 54.000 0.226 0.000 0.883 13 D CB -0.128 40.837 40.800 0.275 0.000 1.110 13 D HN 0.341 nan 8.370 nan 0.000 0.455 14 Q N -1.165 118.742 119.800 0.178 0.000 1.988 14 Q HA 0.035 4.375 4.340 -0.000 0.000 0.199 14 Q C 1.477 177.494 176.000 0.029 0.000 0.767 14 Q CA -0.033 55.833 55.803 0.106 0.000 0.966 14 Q CB 0.173 28.998 28.738 0.146 0.000 1.219 14 Q HN 0.096 nan 8.270 nan 0.000 0.432 15 S N 2.187 117.872 115.700 -0.025 0.000 2.409 15 S HA -0.242 4.228 4.470 -0.000 0.000 0.237 15 S C 1.658 176.182 174.600 -0.126 0.000 1.060 15 S CA 2.170 60.266 58.200 -0.173 0.000 1.052 15 S CB 0.185 63.272 63.200 -0.187 0.000 0.871 15 S HN 0.437 nan 8.310 nan 0.000 0.465 16 E N 1.053 121.221 120.200 -0.054 0.000 2.130 16 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 16 E C 2.045 178.630 176.600 -0.026 0.000 0.998 16 E CA 1.360 57.740 56.400 -0.034 0.000 0.806 16 E CB -0.800 28.891 29.700 -0.016 0.000 0.738 16 E HN 0.764 nan 8.360 nan 0.000 0.459 17 Q N 0.837 120.631 119.800 -0.011 0.000 2.230 17 Q HA -0.033 4.307 4.340 -0.000 0.000 0.202 17 Q C 2.553 178.563 176.000 0.017 0.000 0.963 17 Q CA 1.003 56.807 55.803 0.003 0.000 0.866 17 Q CB -0.275 28.480 28.738 0.027 0.000 0.931 17 Q HN 0.136 nan 8.270 nan 0.000 0.452 18 V N 2.615 122.541 119.914 0.020 0.000 2.226 18 V HA -0.283 3.837 4.120 -0.000 0.000 0.254 18 V C -0.358 175.783 176.094 0.078 0.000 1.065 18 V CA 2.702 65.047 62.300 0.075 0.000 1.039 18 V CB -1.888 29.901 31.823 -0.057 0.000 0.653 18 V HN 0.360 nan 8.190 nan 0.000 0.450 19 P HA -0.111 nan 4.420 nan 0.000 0.217 19 P C 1.780 179.069 177.300 -0.019 0.000 1.150 19 P CA 2.181 65.294 63.100 0.023 0.000 0.832 19 P CB -0.342 31.365 31.700 0.012 0.000 0.787 20 G N 0.732 109.508 108.800 -0.040 0.000 2.459 20 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 20 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 20 G C 1.703 176.491 174.900 -0.187 0.000 1.183 20 G CA 1.612 46.662 45.100 -0.083 0.000 0.776 20 G HN 0.198 nan 8.290 nan 0.000 0.552 21 M N 0.135 119.593 119.600 -0.237 0.000 2.073 21 M HA -0.053 4.427 4.480 -0.000 0.000 0.258 21 M C 2.590 178.346 176.300 -0.906 0.000 1.070 21 M CA 1.427 56.335 55.300 -0.653 0.000 1.103 21 M CB -0.657 31.742 32.600 -0.334 0.000 1.321 21 M HN 0.207 nan 8.290 nan 0.000 0.405 22 I N 0.126 120.537 120.570 -0.265 0.000 2.087 22 I HA -0.353 3.817 4.170 -0.000 0.000 0.240 22 I C 2.595 178.674 176.117 -0.063 0.000 1.054 22 I CA 1.929 63.217 61.300 -0.020 0.000 1.311 22 I CB -0.732 37.329 38.000 0.101 0.000 1.024 22 I HN 0.408 nan 8.210 nan 0.000 0.402 23 E N 1.108 121.263 120.200 -0.075 0.000 2.086 23 E HA -0.302 4.048 4.350 -0.000 0.000 0.200 23 E C 2.354 178.922 176.600 -0.054 0.000 1.012 23 E CA 1.764 58.139 56.400 -0.043 0.000 0.812 23 E CB 0.020 29.694 29.700 -0.044 0.000 0.743 23 E HN 0.360 nan 8.360 nan 0.000 0.453 24 R N -0.630 119.784 120.500 -0.143 0.000 2.070 24 R HA -0.145 4.195 4.340 -0.000 0.000 0.233 24 R C 2.450 178.778 176.300 0.047 0.000 1.137 24 R CA 2.067 58.112 56.100 -0.092 0.000 0.945 24 R CB -0.669 29.530 30.300 -0.168 0.000 0.845 24 R HN 0.388 nan 8.270 nan 0.000 0.430 25 Y N 0.711 121.019 120.300 0.013 0.000 2.030 25 Y HA -0.316 4.234 4.550 -0.000 0.000 0.274 25 Y C 3.030 178.953 175.900 0.037 0.000 1.153 25 Y CA 1.162 59.274 58.100 0.019 0.000 1.115 25 Y CB -1.015 37.492 38.460 0.079 0.000 0.969 25 Y HN 0.307 nan 8.280 nan 0.000 0.488 26 T N -1.112 113.579 114.554 0.227 0.000 2.685 26 T HA -0.315 4.035 4.350 -0.000 0.000 0.268 26 T C 1.930 176.683 174.700 0.088 0.000 1.034 26 T CA 1.372 63.556 62.100 0.139 0.000 1.149 26 T CB -0.865 68.068 68.868 0.110 0.000 0.860 26 T HN 0.405 nan 8.240 nan 0.000 0.449 27 A N 2.316 125.177 122.820 0.069 0.000 1.845 27 A HA 0.331 4.651 4.320 -0.000 0.000 0.215 27 A C 2.964 180.574 177.584 0.043 0.000 1.195 27 A CA 2.292 54.354 52.037 0.043 0.000 0.616 27 A CB -1.615 17.400 19.000 0.025 0.000 0.832 27 A HN 0.874 nan 8.150 nan 0.000 0.443 28 A N -0.113 122.739 122.820 0.053 0.000 1.917 28 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 28 A C 2.135 179.740 177.584 0.035 0.000 1.182 28 A CA 1.831 53.893 52.037 0.040 0.000 0.633 28 A CB -0.763 18.265 19.000 0.047 0.000 0.819 28 A HN 0.530 nan 8.150 nan 0.000 0.448 29 I N -0.553 120.047 120.570 0.050 0.000 2.076 29 I HA -0.256 3.914 4.170 -0.000 0.000 0.237 29 I C 2.705 178.837 176.117 0.027 0.000 1.059 29 I CA 1.997 63.320 61.300 0.039 0.000 1.317 29 I CB -0.887 37.146 38.000 0.055 0.000 1.037 29 I HN 0.295 nan 8.210 nan 0.000 0.398 30 T N 0.434 115.005 114.554 0.029 0.000 2.720 30 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 30 T C 1.938 176.649 174.700 0.018 0.000 1.037 30 T CA 1.471 63.582 62.100 0.019 0.000 1.144 30 T CB -0.991 67.891 68.868 0.024 0.000 0.864 30 T HN 0.607 nan 8.240 nan 0.000 0.444 31 G N 1.153 109.965 108.800 0.020 0.000 2.450 31 G HA2 0.013 3.973 3.960 -0.000 0.000 0.220 31 G HA3 0.013 3.973 3.960 -0.000 0.000 0.220 31 G C 1.329 176.237 174.900 0.013 0.000 1.130 31 G CA 0.598 45.707 45.100 0.015 0.000 0.760 31 G HN 0.647 nan 8.290 nan 0.000 0.557 32 A N 0.257 123.086 122.820 0.015 0.000 2.412 32 A HA 0.423 4.743 4.320 -0.000 0.000 0.253 32 A C 0.809 178.403 177.584 0.015 0.000 1.334 32 A CA 0.463 52.508 52.037 0.014 0.000 0.929 32 A CB -0.242 18.766 19.000 0.014 0.000 0.983 32 A HN 0.271 nan 8.150 nan 0.000 0.508 33 E N -1.797 118.411 120.200 0.014 0.000 2.513 33 E HA -0.181 4.169 4.350 -0.000 0.000 0.257 33 E C 0.622 177.229 176.600 0.012 0.000 1.098 33 E CA 0.955 57.364 56.400 0.014 0.000 0.752 33 E CB -2.049 27.661 29.700 0.016 0.000 1.324 33 E HN 0.775 nan 8.360 nan 0.000 0.403 34 G N 0.088 108.892 108.800 0.006 0.000 2.849 34 G HA2 0.680 4.640 3.960 -0.000 0.000 0.174 34 G HA3 0.680 4.640 3.960 -0.000 0.000 0.174 34 G C -0.251 174.627 174.900 -0.036 0.000 1.370 34 G CA 0.155 45.250 45.100 -0.010 0.000 1.040 34 G HN 0.076 nan 8.290 nan 0.000 0.582 35 K N -1.271 119.077 120.400 -0.087 0.000 2.712 35 K HA 0.235 4.555 4.320 -0.000 0.000 0.274 35 K C -1.838 174.620 176.600 -0.236 0.000 1.025 35 K CA -0.637 55.573 56.287 -0.128 0.000 0.904 35 K CB 1.236 33.661 32.500 -0.125 0.000 1.392 35 K HN 0.357 nan 8.250 nan 0.000 0.392 36 I N 4.064 124.564 120.570 -0.115 0.000 2.336 36 I HA 0.254 4.424 4.170 -0.000 0.000 0.292 36 I C 0.473 176.600 176.117 0.017 0.000 0.991 36 I CA -0.501 60.758 61.300 -0.068 0.000 1.227 36 I CB 1.301 39.324 38.000 0.038 0.000 1.366 36 I HN 0.714 nan 8.210 nan 0.000 0.466 37 H N 5.251 124.325 119.070 0.007 0.000 2.594 37 H HA 0.372 4.928 4.556 -0.000 0.000 0.279 37 H C 0.230 175.575 175.328 0.028 0.000 1.042 37 H CA -0.352 55.694 56.048 -0.002 0.000 1.177 37 H CB 0.782 30.516 29.762 -0.047 0.000 1.524 37 H HN 0.498 nan 8.280 nan 0.000 0.537 38 R N 0.933 121.525 120.500 0.152 0.000 2.828 38 R HA 0.260 4.600 4.340 -0.000 0.000 0.280 38 R C -2.602 173.765 176.300 0.111 0.000 1.020 38 R CA -0.748 55.423 56.100 0.118 0.000 0.855 38 R CB 1.248 31.621 30.300 0.122 0.000 1.278 38 R HN 0.058 nan 8.270 nan 0.000 0.495 39 L N 2.760 124.041 121.223 0.096 0.000 3.111 39 L HA 0.365 4.705 4.340 -0.000 0.000 0.259 39 L C -1.859 175.056 176.870 0.075 0.000 0.946 39 L CA -0.098 54.802 54.840 0.100 0.000 1.119 39 L CB 1.764 43.884 42.059 0.102 0.000 1.698 39 L HN 0.898 nan 8.230 nan 0.000 0.540 40 E N 2.707 122.959 120.200 0.088 0.000 2.224 40 E HA 0.292 4.642 4.350 -0.000 0.000 0.265 40 E C -1.348 175.310 176.600 0.096 0.000 0.878 40 E CA -0.666 55.760 56.400 0.042 0.000 0.759 40 E CB 2.751 32.447 29.700 -0.006 0.000 1.164 40 E HN 0.480 nan 8.360 nan 0.000 0.414 41 D N 2.645 123.067 120.400 0.036 0.000 2.443 41 D HA 0.131 4.771 4.640 -0.000 0.000 0.221 41 D C -0.157 176.156 176.300 0.023 0.000 1.097 41 D CA -0.457 53.590 54.000 0.079 0.000 0.865 41 D CB 0.355 41.205 40.800 0.083 0.000 1.034 41 D HN 0.402 nan 8.370 nan 0.000 0.511 42 W N 3.938 125.174 121.300 -0.107 0.000 2.611 42 W HA 0.195 4.855 4.660 -0.000 0.000 0.251 42 W C 1.760 178.132 176.519 -0.245 0.000 1.265 42 W CA 0.826 58.077 57.345 -0.156 0.000 1.295 42 W CB -0.529 28.822 29.460 -0.182 0.000 1.129 42 W HN 0.729 nan 8.180 nan 0.000 0.630 43 G N 0.527 109.200 108.800 -0.213 0.000 2.645 43 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.246 43 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.246 43 G C 0.098 174.639 174.900 -0.598 0.000 1.322 43 G CA -0.141 44.582 45.100 -0.628 0.000 0.898 43 G HN 0.240 nan 8.290 nan 0.000 0.573 44 R N 0.808 121.153 120.500 -0.259 0.000 3.688 44 R HA 0.254 4.594 4.340 -0.000 0.000 0.194 44 R C 1.195 177.491 176.300 -0.005 0.000 1.677 44 R CA 0.040 56.154 56.100 0.023 0.000 1.351 44 R CB -0.328 30.062 30.300 0.151 0.000 1.338 44 R HN 0.559 nan 8.270 nan 0.000 0.731 45 R N 1.322 121.796 120.500 -0.043 0.000 2.637 45 R HA 0.010 4.350 4.340 -0.000 0.000 0.269 45 R C -0.239 176.014 176.300 -0.077 0.000 1.089 45 R CA -0.455 55.589 56.100 -0.093 0.000 1.177 45 R CB 0.763 30.915 30.300 -0.246 0.000 1.091 45 R HN 0.340 nan 8.270 nan 0.000 0.540 46 Q N 1.703 121.456 119.800 -0.077 0.000 2.417 46 Q HA 0.245 4.585 4.340 -0.000 0.000 0.241 46 Q C -1.242 174.710 176.000 -0.081 0.000 1.008 46 Q CA 0.218 55.992 55.803 -0.048 0.000 0.901 46 Q CB 0.856 29.574 28.738 -0.033 0.000 1.259 46 Q HN 0.509 nan 8.270 nan 0.000 0.489 47 L N 3.081 124.278 121.223 -0.044 0.000 2.333 47 L HA 0.571 4.911 4.340 -0.000 0.000 0.280 47 L C 0.529 177.339 176.870 -0.100 0.000 1.004 47 L CA -0.663 54.126 54.840 -0.084 0.000 0.820 47 L CB 1.556 43.570 42.059 -0.074 0.000 1.247 47 L HN 0.926 nan 8.230 nan 0.000 0.416 48 A N 4.087 126.842 122.820 -0.108 0.000 1.848 48 A HA -0.130 4.190 4.320 -0.000 0.000 0.211 48 A C 0.434 178.005 177.584 -0.021 0.000 1.225 48 A CA 1.275 53.295 52.037 -0.029 0.000 0.637 48 A CB -0.660 18.381 19.000 0.067 0.000 0.867 48 A HN 0.678 nan 8.150 nan 0.000 0.463 49 Y N -0.389 119.897 120.300 -0.024 0.000 2.299 49 Y HA 0.575 5.125 4.550 -0.000 0.000 0.326 49 Y C -2.512 173.380 175.900 -0.013 0.000 1.164 49 Y CA -3.684 54.398 58.100 -0.031 0.000 1.234 49 Y CB -0.239 38.209 38.460 -0.019 0.000 1.219 49 Y HN 0.171 nan 8.280 nan 0.000 0.497 50 P HA 0.079 nan 4.420 nan 0.000 0.264 50 P C -0.298 177.039 177.300 0.062 0.000 1.537 50 P CA 0.177 63.281 63.100 0.007 0.000 1.189 50 P CB 0.140 31.851 31.700 0.019 0.000 1.687 51 I N 2.995 123.498 120.570 -0.112 0.000 2.460 51 I HA -0.026 4.144 4.170 -0.000 0.000 0.297 51 I C 0.350 176.506 176.117 0.066 0.000 1.139 51 I CA 0.074 61.383 61.300 0.015 0.000 1.340 51 I CB -0.989 36.934 38.000 -0.129 0.000 1.444 51 I HN 0.333 nan 8.210 nan 0.000 0.557 52 N N 6.753 125.517 118.700 0.106 0.000 2.614 52 N HA -0.265 4.475 4.740 -0.000 0.000 0.276 52 N C -0.810 174.750 175.510 0.084 0.000 1.119 52 N CA 1.207 54.310 53.050 0.087 0.000 0.742 52 N CB -0.259 38.273 38.487 0.075 0.000 0.900 52 N HN 0.731 nan 8.380 nan 0.000 0.549 53 K N -0.402 120.057 120.400 0.099 0.000 1.399 53 K HA -0.147 4.173 4.320 -0.000 0.000 0.763 53 K C -0.186 176.449 176.600 0.059 0.000 2.532 53 K CA 0.615 56.956 56.287 0.089 0.000 1.659 53 K CB -0.892 31.648 32.500 0.068 0.000 2.789 53 K HN 0.873 nan 8.250 nan 0.000 0.162 54 L N 0.356 121.547 121.223 -0.054 0.000 1.299 54 L HA -0.178 4.162 4.340 -0.000 0.000 0.392 54 L C 1.030 177.909 176.870 0.015 0.000 1.003 54 L CA 0.903 55.650 54.840 -0.156 0.000 1.227 54 L CB -1.335 40.632 42.059 -0.154 0.000 0.619 54 L HN 0.934 nan 8.230 nan 0.000 0.333 55 H N 1.238 120.276 119.070 -0.054 0.000 2.594 55 H HA 0.419 4.975 4.556 -0.000 0.000 0.279 55 H C 0.277 175.572 175.328 -0.055 0.000 1.042 55 H CA -0.003 56.011 56.048 -0.056 0.000 1.177 55 H CB 0.594 30.335 29.762 -0.036 0.000 1.524 55 H HN 0.465 nan 8.280 nan 0.000 0.537 56 K N 0.294 120.706 120.400 0.020 0.000 2.502 56 K HA 0.792 5.112 4.320 -0.000 0.000 0.257 56 K C -1.038 175.570 176.600 0.013 0.000 0.938 56 K CA -0.666 55.632 56.287 0.018 0.000 0.819 56 K CB 3.271 35.775 32.500 0.007 0.000 1.333 56 K HN 0.116 nan 8.250 nan 0.000 0.434 57 A N 1.025 123.912 122.820 0.111 0.000 2.604 57 A HA 0.520 4.840 4.320 -0.000 0.000 0.295 57 A C -1.902 175.867 177.584 0.308 0.000 1.067 57 A CA -0.683 51.444 52.037 0.151 0.000 0.683 57 A CB 0.881 19.936 19.000 0.092 0.000 1.281 57 A HN 0.785 nan 8.150 nan 0.000 0.407 58 H N 0.164 119.321 119.070 0.145 0.000 2.646 58 H HA 0.600 5.156 4.556 -0.000 0.000 0.325 58 H C -1.281 174.148 175.328 0.169 0.000 1.075 58 H CA 1.174 57.336 56.048 0.191 0.000 1.421 58 H CB 0.361 30.192 29.762 0.114 0.000 1.461 58 H HN 0.525 nan 8.280 nan 0.000 0.525 59 Y N 2.323 122.547 120.300 -0.126 0.000 2.549 59 Y HA 0.554 5.104 4.550 -0.000 0.000 0.339 59 Y C -0.560 175.240 175.900 -0.167 0.000 1.053 59 Y CA -0.850 57.149 58.100 -0.168 0.000 1.105 59 Y CB 1.590 39.912 38.460 -0.231 0.000 1.258 59 Y HN 0.318 nan 8.280 nan 0.000 0.478 60 V N 3.155 122.905 119.914 -0.274 0.000 3.012 60 V HA 0.364 4.484 4.120 -0.000 0.000 0.307 60 V C -0.755 175.186 176.094 -0.254 0.000 1.166 60 V CA -0.876 61.229 62.300 -0.324 0.000 0.974 60 V CB 2.296 33.643 31.823 -0.792 0.000 1.040 60 V HN 0.569 nan 8.190 nan 0.000 0.428 61 L N 1.482 122.705 121.223 -0.000 0.000 2.935 61 L HA 0.654 4.994 4.340 -0.000 0.000 0.214 61 L C 0.413 177.354 176.870 0.117 0.000 1.574 61 L CA 0.011 54.901 54.840 0.083 0.000 1.628 61 L CB 1.415 43.583 42.059 0.182 0.000 2.455 61 L HN 0.885 nan 8.230 nan 0.000 0.578 62 M N -1.263 118.427 119.600 0.150 0.000 1.392 62 M HA 0.121 4.601 4.480 -0.000 0.000 0.170 62 M C -0.404 175.990 176.300 0.156 0.000 1.329 62 M CA 0.354 55.758 55.300 0.174 0.000 0.615 62 M CB -0.300 32.427 32.600 0.211 0.000 1.677 62 M HN 0.482 nan 8.290 nan 0.000 0.642 63 N N -0.025 118.776 118.700 0.168 0.000 2.741 63 N HA -0.118 4.622 4.740 -0.000 0.000 0.250 63 N C -0.855 174.729 175.510 0.124 0.000 1.115 63 N CA 0.713 53.863 53.050 0.167 0.000 0.724 63 N CB -1.134 37.450 38.487 0.162 0.000 1.090 63 N HN 0.255 nan 8.380 nan 0.000 0.558 64 V N 0.596 120.579 119.914 0.114 0.000 2.999 64 V HA -0.002 4.118 4.120 -0.000 0.000 0.307 64 V C 1.100 177.163 176.094 -0.052 0.000 1.084 64 V CA 0.309 62.612 62.300 0.006 0.000 1.155 64 V CB 1.479 33.346 31.823 0.074 0.000 0.975 64 V HN 0.218 nan 8.190 nan 0.000 0.490 65 E N 2.569 122.595 120.200 -0.290 0.000 2.546 65 E HA 0.585 4.935 4.350 -0.000 0.000 0.227 65 E C -0.578 175.963 176.600 -0.098 0.000 1.009 65 E CA -0.304 55.913 56.400 -0.304 0.000 0.813 65 E CB 0.746 30.012 29.700 -0.723 0.000 1.269 65 E HN 0.815 nan 8.360 nan 0.000 0.432 66 A N 3.954 126.825 122.820 0.085 0.000 2.479 66 A HA 0.726 5.046 4.320 -0.000 0.000 0.296 66 A C -2.730 174.977 177.584 0.203 0.000 1.121 66 A CA -1.627 50.475 52.037 0.107 0.000 0.743 66 A CB 1.466 20.517 19.000 0.084 0.000 1.323 66 A HN 0.393 nan 8.150 nan 0.000 0.415 67 P HA 0.015 nan 4.420 nan 0.000 0.269 67 P C 0.538 177.941 177.300 0.171 0.000 1.209 67 P CA 0.079 63.269 63.100 0.149 0.000 0.776 67 P CB 0.788 32.538 31.700 0.084 0.000 0.876 68 Q N 3.613 123.534 119.800 0.203 0.000 2.118 68 Q HA -0.288 4.052 4.340 -0.000 0.000 0.211 68 Q C 1.594 177.598 176.000 0.007 0.000 0.998 68 Q CA 2.156 58.035 55.803 0.127 0.000 0.872 68 Q CB -1.320 27.497 28.738 0.133 0.000 0.925 68 Q HN 0.662 nan 8.270 nan 0.000 0.414 69 E N 1.304 121.518 120.200 0.023 0.000 2.072 69 E HA -0.265 4.085 4.350 -0.000 0.000 0.218 69 E C 2.188 178.771 176.600 -0.030 0.000 1.051 69 E CA 3.107 59.505 56.400 -0.003 0.000 0.880 69 E CB -0.357 29.348 29.700 0.010 0.000 0.783 69 E HN 0.362 nan 8.360 nan 0.000 0.473 70 V N 0.791 120.695 119.914 -0.016 0.000 2.250 70 V HA -0.311 3.809 4.120 -0.000 0.000 0.250 70 V C 2.736 178.782 176.094 -0.081 0.000 1.060 70 V CA 2.652 64.933 62.300 -0.032 0.000 1.030 70 V CB -1.397 30.424 31.823 -0.003 0.000 0.643 70 V HN 0.551 nan 8.190 nan 0.000 0.445 71 I N 0.010 120.512 120.570 -0.114 0.000 2.439 71 I HA -0.048 4.122 4.170 -0.000 0.000 0.251 71 I C 2.266 178.261 176.117 -0.202 0.000 1.139 71 I CA 2.161 63.342 61.300 -0.199 0.000 1.438 71 I CB -0.940 36.839 38.000 -0.369 0.000 1.085 71 I HN 0.436 nan 8.210 nan 0.000 0.427 72 D N 1.930 122.233 120.400 -0.162 0.000 2.116 72 D HA -0.290 4.350 4.640 -0.000 0.000 0.193 72 D C 2.018 178.252 176.300 -0.111 0.000 0.998 72 D CA 2.186 56.115 54.000 -0.120 0.000 0.836 72 D CB -0.119 40.639 40.800 -0.071 0.000 0.951 72 D HN 0.556 nan 8.370 nan 0.000 0.449 73 E N 0.085 120.220 120.200 -0.108 0.000 2.058 73 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 73 E C 2.414 178.901 176.600 -0.187 0.000 0.997 73 E CA 0.635 56.970 56.400 -0.109 0.000 0.801 73 E CB -0.700 28.946 29.700 -0.090 0.000 0.746 73 E HN 0.368 nan 8.360 nan 0.000 0.450 74 L N 1.901 122.965 121.223 -0.265 0.000 1.989 74 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 74 L C 2.162 178.695 176.870 -0.563 0.000 1.071 74 L CA 1.935 56.468 54.840 -0.512 0.000 0.749 74 L CB -0.479 41.286 42.059 -0.490 0.000 0.890 74 L HN 0.034 nan 8.230 nan 0.000 0.431 75 E N -1.120 118.944 120.200 -0.227 0.000 2.208 75 E HA -0.305 4.045 4.350 -0.000 0.000 0.202 75 E C 1.919 178.506 176.600 -0.022 0.000 1.014 75 E CA 1.914 58.309 56.400 -0.009 0.000 0.819 75 E CB -0.407 29.271 29.700 -0.038 0.000 0.735 75 E HN 0.796 nan 8.360 nan 0.000 0.469 76 T N -1.780 112.704 114.554 -0.117 0.000 2.976 76 T HA -0.109 4.241 4.350 -0.000 0.000 0.257 76 T C 2.206 176.846 174.700 -0.100 0.000 1.051 76 T CA 1.297 63.348 62.100 -0.082 0.000 1.141 76 T CB -0.617 68.240 68.868 -0.019 0.000 0.881 76 T HN 0.264 nan 8.240 nan 0.000 0.461 77 T N 0.663 115.091 114.554 -0.210 0.000 2.685 77 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 77 T C 1.663 176.260 174.700 -0.172 0.000 1.034 77 T CA 1.401 63.380 62.100 -0.201 0.000 1.149 77 T CB -1.458 67.169 68.868 -0.400 0.000 0.860 77 T HN 0.472 nan 8.240 nan 0.000 0.449 78 F N 1.758 121.634 119.950 -0.124 0.000 2.250 78 F HA -0.034 4.493 4.527 -0.000 0.000 0.301 78 F C 2.932 178.661 175.800 -0.118 0.000 1.077 78 F CA 0.529 58.443 58.000 -0.143 0.000 1.348 78 F CB -0.231 38.655 39.000 -0.190 0.000 1.040 78 F HN 0.041 nan 8.300 nan 0.000 0.509 79 R N -0.367 120.124 120.500 -0.015 0.000 2.093 79 R HA -0.043 4.297 4.340 -0.000 0.000 0.224 79 R C 1.633 177.776 176.300 -0.262 0.000 1.101 79 R CA 1.007 56.987 56.100 -0.200 0.000 0.979 79 R CB -1.110 28.952 30.300 -0.396 0.000 0.877 79 R HN 0.272 nan 8.270 nan 0.000 0.441 80 F N 0.695 120.642 119.950 -0.005 0.000 2.765 80 F HA 0.189 4.716 4.527 -0.000 0.000 0.302 80 F C 0.940 176.735 175.800 -0.007 0.000 1.111 80 F CA -0.367 57.625 58.000 -0.013 0.000 1.359 80 F CB -0.102 38.880 39.000 -0.030 0.000 1.097 80 F HN -0.127 nan 8.300 nan 0.000 0.577 81 N N 1.163 119.946 118.700 0.138 0.000 3.229 81 N HA -0.004 4.736 4.740 -0.000 0.000 0.275 81 N C 0.461 176.024 175.510 0.089 0.000 1.225 81 N CA 0.122 53.236 53.050 0.107 0.000 1.119 81 N CB -0.012 38.539 38.487 0.108 0.000 1.392 81 N HN 0.125 nan 8.380 nan 0.000 0.520 82 D N 1.066 121.509 120.400 0.073 0.000 2.244 82 D HA -0.248 4.392 4.640 -0.000 0.000 0.197 82 D C 1.656 177.978 176.300 0.036 0.000 1.006 82 D CA 1.131 55.157 54.000 0.043 0.000 0.888 82 D CB 0.016 40.832 40.800 0.027 0.000 0.912 82 D HN 0.544 nan 8.370 nan 0.000 0.452 83 A N 0.600 123.450 122.820 0.050 0.000 1.892 83 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 83 A C 1.568 179.220 177.584 0.112 0.000 1.188 83 A CA 1.108 53.183 52.037 0.064 0.000 0.631 83 A CB -0.545 18.499 19.000 0.073 0.000 0.822 83 A HN 0.210 nan 8.150 nan 0.000 0.447 84 V N -0.558 119.429 119.914 0.123 0.000 3.214 84 V HA 0.411 4.531 4.120 -0.000 0.000 0.306 84 V C 0.669 176.810 176.094 0.078 0.000 1.078 84 V CA -0.194 62.183 62.300 0.129 0.000 1.077 84 V CB 1.191 33.095 31.823 0.135 0.000 1.121 84 V HN 0.450 nan 8.190 nan 0.000 0.468 85 I N 1.459 122.051 120.570 0.036 0.000 4.722 85 I HA 0.438 4.608 4.170 -0.000 0.000 0.171 85 I C 0.483 176.573 176.117 -0.044 0.000 0.586 85 I CA -1.096 60.207 61.300 0.004 0.000 2.780 85 I CB 0.013 38.011 38.000 -0.003 0.000 1.397 85 I HN 0.363 nan 8.210 nan 0.000 0.505 86 R N 1.620 122.079 120.500 -0.069 0.000 2.585 86 R HA 0.186 4.526 4.340 -0.000 0.000 0.275 86 R C -0.534 175.678 176.300 -0.147 0.000 1.018 86 R CA 0.351 56.401 56.100 -0.084 0.000 1.072 86 R CB 0.569 30.831 30.300 -0.063 0.000 0.953 86 R HN 0.387 nan 8.270 nan 0.000 0.419 87 S N 3.189 118.796 115.700 -0.156 0.000 2.557 87 S HA 0.481 4.951 4.470 -0.000 0.000 0.291 87 S C -0.738 173.771 174.600 -0.151 0.000 1.116 87 S CA -0.715 57.330 58.200 -0.258 0.000 0.992 87 S CB 1.145 64.064 63.200 -0.467 0.000 1.028 87 S HN 0.520 nan 8.310 nan 0.000 0.484 88 M N 3.908 123.432 119.600 -0.126 0.000 2.796 88 M HA 0.776 5.256 4.480 -0.000 0.000 0.303 88 M C -1.674 174.617 176.300 -0.015 0.000 1.240 88 M CA -0.797 54.472 55.300 -0.051 0.000 0.831 88 M CB 2.022 34.602 32.600 -0.033 0.000 1.750 88 M HN 0.531 nan 8.290 nan 0.000 0.484 89 V N 2.856 122.790 119.914 0.032 0.000 2.781 89 V HA 0.335 4.455 4.120 -0.000 0.000 0.289 89 V C -1.648 174.531 176.094 0.143 0.000 1.275 89 V CA -0.506 61.848 62.300 0.089 0.000 0.936 89 V CB 1.923 33.777 31.823 0.050 0.000 1.074 89 V HN 0.984 nan 8.190 nan 0.000 0.444 90 M N 5.747 125.453 119.600 0.177 0.000 2.527 90 M HA 0.703 5.183 4.480 -0.000 0.000 0.283 90 M C 0.499 176.926 176.300 0.213 0.000 1.188 90 M CA -0.050 55.343 55.300 0.155 0.000 0.941 90 M CB 1.339 34.002 32.600 0.105 0.000 1.498 90 M HN 0.823 nan 8.290 nan 0.000 0.510 91 R N -1.238 119.311 120.500 0.081 0.000 2.583 91 R HA 0.563 4.903 4.340 -0.000 0.000 0.212 91 R C 0.519 176.731 176.300 -0.146 0.000 1.350 91 R CA -0.506 55.555 56.100 -0.064 0.000 0.985 91 R CB -0.799 29.466 30.300 -0.060 0.000 2.068 91 R HN 0.571 nan 8.270 nan 0.000 0.516 92 T N 0.281 114.692 114.554 -0.238 0.000 2.645 92 T HA -0.019 4.331 4.350 -0.000 0.000 0.233 92 T C 0.139 174.718 174.700 -0.202 0.000 1.158 92 T CA 1.339 63.253 62.100 -0.309 0.000 1.610 92 T CB -0.471 68.110 68.868 -0.477 0.000 1.059 92 T HN 0.688 nan 8.240 nan 0.000 0.395 93 K N -0.247 119.997 120.400 -0.260 0.000 3.472 93 K HA -0.188 4.132 4.320 -0.000 0.000 0.315 93 K C -0.470 176.056 176.600 -0.124 0.000 1.320 93 K CA 0.893 57.053 56.287 -0.211 0.000 0.962 93 K CB -2.197 30.253 32.500 -0.083 0.000 1.251 93 K HN 0.826 nan 8.250 nan 0.000 0.443 94 H N -1.377 117.568 119.070 -0.209 0.000 4.024 94 H HA -0.030 4.526 4.556 -0.000 0.000 0.307 94 H C 0.359 175.825 175.328 0.231 0.000 0.778 94 H CA -0.265 55.770 56.048 -0.022 0.000 0.888 94 H CB -0.574 29.190 29.762 0.003 0.000 1.321 94 H HN 0.532 nan 8.280 nan 0.000 0.330 95 A N 3.124 126.376 122.820 0.721 0.000 2.632 95 A HA 0.205 4.525 4.320 -0.000 0.000 0.231 95 A C 0.920 178.617 177.584 0.188 0.000 1.027 95 A CA 0.876 53.148 52.037 0.392 0.000 0.759 95 A CB 0.141 19.300 19.000 0.265 0.000 0.939 95 A HN 0.541 nan 8.150 nan 0.000 0.505 96 V N 0.761 120.766 119.914 0.152 0.000 3.624 96 V HA 0.956 5.076 4.120 -0.000 0.000 0.297 96 V C 0.388 176.529 176.094 0.077 0.000 1.319 96 V CA -0.065 62.293 62.300 0.097 0.000 0.990 96 V CB 1.215 33.095 31.823 0.095 0.000 1.247 96 V HN 1.431 nan 8.190 nan 0.000 0.476 97 T N -2.342 112.249 114.554 0.061 0.000 2.700 97 T HA 0.441 4.791 4.350 -0.000 0.000 0.307 97 T C -0.355 174.366 174.700 0.035 0.000 1.580 97 T CA -0.036 62.094 62.100 0.049 0.000 0.992 97 T CB 1.620 70.505 68.868 0.028 0.000 1.577 97 T HN 1.491 nan 8.240 nan 0.000 0.496 98 E N 1.147 121.359 120.200 0.020 0.000 3.600 98 E HA -0.210 4.140 4.350 -0.000 0.000 0.319 98 E C 0.869 177.467 176.600 -0.003 0.000 1.543 98 E CA 1.525 57.922 56.400 -0.004 0.000 2.100 98 E CB -1.735 27.957 29.700 -0.013 0.000 1.919 98 E HN 2.644 nan 8.360 nan 0.000 0.446 99 A N -0.356 122.453 122.820 -0.020 0.000 6.086 99 A HA -0.035 4.285 4.320 -0.000 0.000 0.252 99 A C 0.832 178.390 177.584 -0.044 0.000 2.197 99 A CA 3.152 55.180 52.037 -0.014 0.000 0.706 99 A CB -2.093 16.922 19.000 0.024 0.000 1.023 99 A HN 2.469 nan 8.150 nan 0.000 0.358 100 S N 0.000 115.706 115.700 0.009 0.000 2.498 100 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 100 S CA 0.000 58.218 58.200 0.029 0.000 1.107 100 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517