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 3fmb_1_B DATA FIRST_RESID -3 DATA SEQUENCE YFQGXVKHIV LFKLRDDVPV EEKLVVXNSF KEAIEALPAK ISVIRKIEVG DATA SEQUENCE LNXNPGETWN IALYSEFDNL DDVKFYATHP EHVAAGKILA ETKESRACVD DATA SEQUENCE YEF 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 -3 Y C 0.000 175.976 175.900 0.127 0.000 1.272 -3 Y CA 0.000 58.160 58.100 0.100 0.000 1.940 -3 Y CB 0.000 38.498 38.460 0.064 0.000 1.050 -2 F N 4.041 123.990 119.950 -0.001 0.000 2.571 -2 F HA 0.327 4.860 4.527 0.009 0.000 0.384 -2 F C 1.314 177.055 175.800 -0.099 0.000 1.058 -2 F CA 0.368 58.350 58.000 -0.030 0.000 1.200 -2 F CB 1.256 40.244 39.000 -0.020 0.000 1.077 -2 F HN 0.677 nan 8.300 nan 0.000 0.558 -1 Q N 4.899 124.239 119.800 -0.768 0.000 2.354 -1 Q HA 0.199 4.546 4.340 0.012 0.000 0.203 -1 Q C 1.356 176.801 176.000 -0.925 0.000 0.933 -1 Q CA 0.722 56.065 55.803 -0.768 0.000 0.901 -1 Q CB -0.403 27.778 28.738 -0.929 0.000 1.007 -1 Q HN 1.024 nan 8.270 nan 0.000 0.495 3 K N 2.598 122.892 120.400 -0.177 0.000 2.211 3 K HA 0.575 4.902 4.320 0.012 0.000 0.275 3 K C -0.826 175.622 176.600 -0.254 0.000 1.024 3 K CA -0.764 55.230 56.287 -0.489 0.000 0.887 3 K CB 1.531 33.386 32.500 -1.075 0.000 1.084 3 K HN 0.806 nan 8.250 nan 0.000 0.463 4 H N 3.725 122.678 119.070 -0.195 0.000 2.595 4 H HA 0.357 4.919 4.556 0.011 0.000 0.313 4 H C -1.079 174.214 175.328 -0.058 0.000 1.023 4 H CA -0.502 55.505 56.048 -0.068 0.000 1.218 4 H CB 0.213 29.979 29.762 0.007 0.000 1.403 4 H HN 0.468 nan 8.280 nan 0.000 0.477 5 I N 6.443 126.855 120.570 -0.263 0.000 2.406 5 I HA 0.320 4.497 4.170 0.012 0.000 0.290 5 I C -0.806 175.159 176.117 -0.252 0.000 0.999 5 I CA -1.083 60.117 61.300 -0.167 0.000 1.124 5 I CB 1.806 39.841 38.000 0.058 0.000 1.289 5 I HN 0.333 nan 8.210 nan 0.000 0.441 6 V N 7.135 126.916 119.914 -0.221 0.000 2.588 6 V HA 0.510 4.638 4.120 0.012 0.000 0.304 6 V C -0.223 175.764 176.094 -0.179 0.000 1.042 6 V CA -0.604 61.544 62.300 -0.255 0.000 0.877 6 V CB 2.173 33.839 31.823 -0.262 0.000 0.996 6 V HN 0.485 nan 8.190 nan 0.000 0.425 7 L N 4.383 125.461 121.223 -0.243 0.000 2.346 7 L HA 0.688 5.036 4.340 0.012 0.000 0.276 7 L C -1.203 175.668 176.870 0.003 0.000 1.006 7 L CA -0.300 54.522 54.840 -0.029 0.000 0.817 7 L CB 1.885 43.902 42.059 -0.071 0.000 1.272 7 L HN 0.470 nan 8.230 nan 0.000 0.421 8 F N 1.422 121.604 119.950 0.386 0.000 2.532 8 F HA 0.515 5.049 4.527 0.011 0.000 0.321 8 F C 0.056 175.910 175.800 0.089 0.000 1.089 8 F CA -0.725 57.411 58.000 0.227 0.000 0.926 8 F CB 2.077 41.077 39.000 -0.001 0.000 1.168 8 F HN 0.281 nan 8.300 nan 0.000 0.459 9 K N 3.770 124.076 120.400 -0.158 0.000 2.292 9 K HA 0.664 4.992 4.320 0.012 0.000 0.257 9 K C -1.276 175.170 176.600 -0.257 0.000 0.940 9 K CA -0.491 55.522 56.287 -0.456 0.000 0.811 9 K CB 1.176 32.911 32.500 -1.275 0.000 1.120 9 K HN 0.664 nan 8.250 nan 0.000 0.428 10 L N 3.379 124.495 121.223 -0.179 0.000 2.416 10 L HA 0.474 4.822 4.340 0.012 0.000 0.262 10 L C 0.637 177.418 176.870 -0.148 0.000 1.093 10 L CA -1.093 53.661 54.840 -0.142 0.000 0.801 10 L CB 0.904 42.899 42.059 -0.107 0.000 1.191 10 L HN 0.593 nan 8.230 nan 0.000 0.459 11 R N 0.696 121.127 120.500 -0.116 0.000 2.623 11 R HA -0.038 4.309 4.340 0.012 0.000 0.271 11 R C 0.293 176.542 176.300 -0.084 0.000 1.043 11 R CA -0.489 55.552 56.100 -0.099 0.000 1.083 11 R CB 0.490 30.745 30.300 -0.075 0.000 0.974 11 R HN 0.558 nan 8.270 nan 0.000 0.436 12 D N 1.592 121.946 120.400 -0.077 0.000 2.144 12 D HA -0.151 4.496 4.640 0.012 0.000 0.199 12 D C 0.957 177.231 176.300 -0.043 0.000 0.984 12 D CA 1.437 55.402 54.000 -0.059 0.000 0.834 12 D CB -0.111 40.659 40.800 -0.050 0.000 0.955 12 D HN 0.603 nan 8.370 nan 0.000 0.465 13 D N 0.439 120.814 120.400 -0.041 0.000 2.323 13 D HA -0.033 4.614 4.640 0.012 0.000 0.239 13 D C 0.244 176.525 176.300 -0.032 0.000 1.129 13 D CA -0.146 53.834 54.000 -0.032 0.000 0.865 13 D CB -0.264 40.519 40.800 -0.028 0.000 0.913 13 D HN -0.076 nan 8.370 nan 0.000 0.517 14 V N 1.467 121.359 119.914 -0.037 0.000 2.530 14 V HA 0.224 4.351 4.120 0.012 0.000 0.282 14 V C -1.884 174.194 176.094 -0.027 0.000 1.048 14 V CA -1.433 60.846 62.300 -0.035 0.000 0.997 14 V CB 1.084 32.881 31.823 -0.044 0.000 0.987 14 V HN 0.028 nan 8.190 nan 0.000 0.477 15 P HA 0.081 nan 4.420 nan 0.000 0.267 15 P C 1.078 178.369 177.300 -0.015 0.000 1.200 15 P CA -0.074 63.016 63.100 -0.016 0.000 0.772 15 P CB 0.580 32.272 31.700 -0.014 0.000 0.855 16 V N 2.241 122.149 119.914 -0.011 0.000 2.250 16 V HA -0.300 3.827 4.120 0.012 0.000 0.250 16 V C 2.028 178.119 176.094 -0.005 0.000 1.060 16 V CA 2.134 64.430 62.300 -0.007 0.000 1.030 16 V CB -1.084 30.737 31.823 -0.003 0.000 0.643 16 V HN 0.595 nan 8.190 nan 0.000 0.445 17 E N -0.384 119.814 120.200 -0.005 0.000 2.153 17 E HA -0.210 4.147 4.350 0.012 0.000 0.194 17 E C 2.225 178.822 176.600 -0.005 0.000 0.988 17 E CA 1.347 57.746 56.400 -0.003 0.000 0.811 17 E CB -0.212 29.486 29.700 -0.003 0.000 0.746 17 E HN 0.745 nan 8.360 nan 0.000 0.466 18 E N 0.798 120.992 120.200 -0.010 0.000 2.072 18 E HA -0.184 4.173 4.350 0.012 0.000 0.190 18 E C 1.623 178.213 176.600 -0.017 0.000 0.982 18 E CA 0.951 57.343 56.400 -0.014 0.000 0.803 18 E CB 0.120 29.808 29.700 -0.020 0.000 0.755 18 E HN 0.082 nan 8.360 nan 0.000 0.453 19 K N 0.334 120.722 120.400 -0.019 0.000 2.032 19 K HA -0.172 4.155 4.320 0.012 0.000 0.209 19 K C 2.302 178.898 176.600 -0.006 0.000 1.048 19 K CA 1.427 57.702 56.287 -0.020 0.000 0.927 19 K CB -0.218 32.270 32.500 -0.019 0.000 0.712 19 K HN 0.226 nan 8.250 nan 0.000 0.441 20 L N 0.581 121.805 121.223 0.002 0.000 2.046 20 L HA -0.201 4.147 4.340 0.012 0.000 0.208 20 L C 2.422 179.302 176.870 0.016 0.000 1.077 20 L CA 0.910 55.758 54.840 0.013 0.000 0.747 20 L CB -0.515 41.551 42.059 0.012 0.000 0.896 20 L HN -0.008 nan 8.230 nan 0.000 0.432 21 V N -0.536 119.383 119.914 0.009 0.000 2.295 21 V HA -0.172 3.955 4.120 0.012 0.000 0.246 21 V C 1.608 177.712 176.094 0.017 0.000 1.049 21 V CA 0.686 62.993 62.300 0.011 0.000 1.024 21 V CB -0.204 31.621 31.823 0.003 0.000 0.648 21 V HN 0.068 nan 8.190 nan 0.000 0.447 25 S N 0.965 116.709 115.700 0.072 0.000 2.356 25 S HA -0.031 4.447 4.470 0.012 0.000 0.223 25 S C 1.616 176.272 174.600 0.094 0.000 1.032 25 S CA 1.233 59.473 58.200 0.066 0.000 1.005 25 S CB -0.262 62.972 63.200 0.057 0.000 0.867 25 S HN 0.357 nan 8.310 nan 0.000 0.449 26 F N 2.507 122.442 119.950 -0.025 0.000 2.102 26 F HA -0.091 4.443 4.527 0.012 0.000 0.298 26 F C 2.241 178.047 175.800 0.011 0.000 1.105 26 F CA 1.844 59.826 58.000 -0.030 0.000 1.239 26 F CB -0.390 38.567 39.000 -0.072 0.000 0.991 26 F HN 0.051 nan 8.300 nan 0.000 0.474 27 K N 0.357 120.795 120.400 0.063 0.000 2.032 27 K HA -0.238 4.089 4.320 0.012 0.000 0.209 27 K C 1.977 178.533 176.600 -0.074 0.000 1.048 27 K CA 2.147 58.420 56.287 -0.023 0.000 0.927 27 K CB -0.313 32.229 32.500 0.070 0.000 0.712 27 K HN 0.412 nan 8.250 nan 0.000 0.441 28 E N -0.109 120.071 120.200 -0.033 0.000 2.072 28 E HA -0.173 4.184 4.350 0.012 0.000 0.191 28 E C 2.003 178.569 176.600 -0.057 0.000 0.985 28 E CA 1.018 57.400 56.400 -0.030 0.000 0.801 28 E CB -0.112 29.584 29.700 -0.006 0.000 0.750 28 E HN 0.464 nan 8.360 nan 0.000 0.452 29 A N 1.447 124.215 122.820 -0.086 0.000 1.873 29 A HA -0.165 4.162 4.320 0.012 0.000 0.215 29 A C 2.161 179.669 177.584 -0.126 0.000 1.186 29 A CA 1.006 52.986 52.037 -0.095 0.000 0.616 29 A CB -0.400 18.547 19.000 -0.088 0.000 0.823 29 A HN 0.104 nan 8.150 nan 0.000 0.442 30 I N 0.280 120.698 120.570 -0.254 0.000 2.179 30 I HA -0.203 3.974 4.170 0.012 0.000 0.242 30 I C 2.201 178.280 176.117 -0.063 0.000 1.088 30 I CA 1.549 62.734 61.300 -0.191 0.000 1.357 30 I CB -1.536 36.224 38.000 -0.400 0.000 1.051 30 I HN 0.478 nan 8.210 nan 0.000 0.409 31 E N 0.671 120.828 120.200 -0.072 0.000 2.347 31 E HA -0.063 4.294 4.350 0.012 0.000 0.196 31 E C 2.053 178.642 176.600 -0.019 0.000 1.008 31 E CA 0.841 57.223 56.400 -0.031 0.000 0.852 31 E CB 0.011 29.697 29.700 -0.023 0.000 0.783 31 E HN 0.439 nan 8.360 nan 0.000 0.505 32 A N 0.733 123.540 122.820 -0.021 0.000 2.169 32 A HA 0.021 4.348 4.320 0.012 0.000 0.212 32 A C 2.002 179.585 177.584 -0.000 0.000 1.153 32 A CA 0.180 52.211 52.037 -0.010 0.000 0.756 32 A CB -0.228 18.765 19.000 -0.011 0.000 0.813 32 A HN 0.127 nan 8.150 nan 0.000 0.471 33 L N -0.475 120.755 121.223 0.011 0.000 2.131 33 L HA -0.097 4.250 4.340 0.012 0.000 0.210 33 L C -0.672 176.206 176.870 0.014 0.000 1.092 33 L CA 1.015 55.872 54.840 0.027 0.000 0.759 33 L CB -1.308 40.814 42.059 0.106 0.000 0.903 33 L HN 0.213 nan 8.230 nan 0.000 0.435 34 P HA -0.179 nan 4.420 nan 0.000 0.219 34 P C 1.338 178.636 177.300 -0.003 0.000 1.146 34 P CA 1.520 64.615 63.100 -0.008 0.000 0.808 34 P CB 0.018 31.700 31.700 -0.030 0.000 0.779 35 A N -0.830 121.990 122.820 -0.000 0.000 2.119 35 A HA -0.112 4.215 4.320 0.012 0.000 0.217 35 A C 1.918 179.512 177.584 0.016 0.000 1.153 35 A CA 1.369 53.410 52.037 0.007 0.000 0.692 35 A CB -0.491 18.514 19.000 0.008 0.000 0.799 35 A HN 0.073 nan 8.150 nan 0.000 0.458 36 K N -1.186 119.215 120.400 0.003 0.000 2.435 36 K HA 0.373 4.700 4.320 0.012 0.000 0.199 36 K C -0.240 176.321 176.600 -0.066 0.000 1.153 36 K CA 0.338 56.626 56.287 0.001 0.000 0.974 36 K CB 0.744 33.239 32.500 -0.008 0.000 0.997 36 K HN 0.438 nan 8.250 nan 0.000 0.547 37 I N 2.255 122.776 120.570 -0.081 0.000 2.437 37 I HA 0.058 4.235 4.170 0.012 0.000 0.279 37 I C 1.105 177.285 176.117 0.105 0.000 1.028 37 I CA -0.254 61.025 61.300 -0.035 0.000 1.142 37 I CB 1.831 39.787 38.000 -0.073 0.000 1.266 37 I HN -0.059 nan 8.210 nan 0.000 0.461 38 S N 4.040 119.826 115.700 0.144 0.000 2.481 38 S HA -0.101 4.376 4.470 0.012 0.000 0.231 38 S C 1.548 176.171 174.600 0.038 0.000 0.996 38 S CA 0.836 59.075 58.200 0.065 0.000 0.942 38 S CB -0.261 62.964 63.200 0.043 0.000 0.768 38 S HN 0.633 nan 8.310 nan 0.000 0.520 39 V N -1.026 118.949 119.914 0.102 0.000 3.541 39 V HA 0.416 4.543 4.120 0.012 0.000 0.267 39 V C 0.747 176.891 176.094 0.083 0.000 1.213 39 V CA -0.248 62.109 62.300 0.095 0.000 1.149 39 V CB -1.088 30.811 31.823 0.128 0.000 0.822 39 V HN 0.458 nan 8.190 nan 0.000 0.462 40 I N 2.006 122.574 120.570 -0.002 0.000 2.517 40 I HA 0.244 4.421 4.170 0.012 0.000 0.285 40 I C 1.561 177.469 176.117 -0.347 0.000 1.106 40 I CA -0.213 60.871 61.300 -0.361 0.000 1.402 40 I CB 0.808 38.667 38.000 -0.235 0.000 1.399 40 I HN 0.153 nan 8.210 nan 0.000 0.535 41 R N 4.722 124.928 120.500 -0.489 0.000 2.100 41 R HA 0.156 4.503 4.340 0.012 0.000 0.220 41 R C 0.485 176.632 176.300 -0.255 0.000 1.091 41 R CA 0.735 56.665 56.100 -0.284 0.000 0.986 41 R CB -0.098 30.071 30.300 -0.218 0.000 0.888 41 R HN 0.548 nan 8.270 nan 0.000 0.444 42 K N -0.126 120.058 120.400 -0.360 0.000 2.542 42 K HA 0.453 4.780 4.320 0.012 0.000 0.259 42 K C -1.808 174.603 176.600 -0.316 0.000 0.932 42 K CA -0.530 55.607 56.287 -0.250 0.000 0.820 42 K CB 1.865 34.261 32.500 -0.173 0.000 1.345 42 K HN -0.016 nan 8.250 nan 0.000 0.432 43 I N 2.350 122.815 120.570 -0.176 0.000 2.841 43 I HA 0.373 4.550 4.170 0.012 0.000 0.298 43 I C -2.009 174.102 176.117 -0.010 0.000 1.304 43 I CA -0.184 61.042 61.300 -0.123 0.000 1.019 43 I CB 1.999 39.923 38.000 -0.125 0.000 1.282 43 I HN 0.860 nan 8.210 nan 0.000 0.432 44 E N 5.799 126.032 120.200 0.056 0.000 2.390 44 E HA 0.573 4.930 4.350 0.012 0.000 0.280 44 E C -2.077 174.593 176.600 0.117 0.000 0.992 44 E CA -0.852 55.597 56.400 0.082 0.000 0.790 44 E CB 2.436 32.197 29.700 0.102 0.000 1.248 44 E HN 0.269 nan 8.360 nan 0.000 0.447 45 V N 1.332 121.304 119.914 0.097 0.000 2.448 45 V HA 0.698 4.825 4.120 0.012 0.000 0.295 45 V C 0.188 176.359 176.094 0.128 0.000 1.025 45 V CA -0.121 62.266 62.300 0.145 0.000 0.859 45 V CB 1.653 33.556 31.823 0.132 0.000 0.988 45 V HN 0.775 nan 8.190 nan 0.000 0.431 46 G N 4.739 113.627 108.800 0.147 0.000 2.416 46 G HA2 0.688 4.655 3.960 0.012 0.000 0.324 46 G HA3 0.688 4.655 3.960 0.012 0.000 0.324 46 G C -0.968 174.011 174.900 0.132 0.000 1.194 46 G CA -0.626 44.540 45.100 0.109 0.000 0.922 46 G HN 0.606 nan 8.290 nan 0.000 0.467 47 L N 2.084 123.370 121.223 0.106 0.000 2.289 47 L HA 0.295 4.642 4.340 0.012 0.000 0.285 47 L C 0.750 177.671 176.870 0.084 0.000 1.049 47 L CA -1.095 53.808 54.840 0.105 0.000 0.804 47 L CB 1.300 43.413 42.059 0.089 0.000 1.195 47 L HN 0.534 nan 8.230 nan 0.000 0.428 51 P HA 0.070 nan 4.420 nan 0.000 0.230 51 P C 1.090 178.409 177.300 0.031 0.000 1.158 51 P CA 0.675 63.792 63.100 0.029 0.000 0.769 51 P CB 0.108 31.821 31.700 0.021 0.000 0.807 52 G N -0.525 108.294 108.800 0.031 0.000 2.813 52 G HA2 -0.037 3.930 3.960 0.012 0.000 0.209 52 G HA3 -0.037 3.930 3.960 0.012 0.000 0.209 52 G C 0.601 175.530 174.900 0.048 0.000 1.150 52 G CA 0.091 45.211 45.100 0.033 0.000 0.785 52 G HN 0.206 nan 8.290 nan 0.000 0.535 53 E N -0.373 119.864 120.200 0.062 0.000 2.222 53 E HA 0.334 4.691 4.350 0.012 0.000 0.267 53 E C 0.786 177.461 176.600 0.124 0.000 0.963 53 E CA -0.193 56.266 56.400 0.097 0.000 0.837 53 E CB 1.576 31.333 29.700 0.096 0.000 1.183 53 E HN 0.139 nan 8.360 nan 0.000 0.403 54 T N -3.393 111.280 114.554 0.197 0.000 2.985 54 T HA 0.137 4.494 4.350 0.012 0.000 0.254 54 T C 0.255 175.032 174.700 0.128 0.000 1.021 54 T CA -0.367 61.820 62.100 0.145 0.000 0.957 54 T CB 0.012 68.949 68.868 0.115 0.000 1.047 54 T HN 0.232 nan 8.240 nan 0.000 0.511 55 W N 2.223 123.536 121.300 0.021 0.000 2.215 55 W HA 0.580 5.248 4.660 0.013 0.000 0.342 55 W C 0.926 177.471 176.519 0.043 0.000 1.237 55 W CA -0.892 56.473 57.345 0.033 0.000 1.283 55 W CB 0.641 30.118 29.460 0.028 0.000 1.131 55 W HN 0.049 nan 8.180 nan 0.000 0.606 56 N N 0.208 119.046 118.700 0.231 0.000 2.606 56 N HA 0.267 5.014 4.740 0.012 0.000 0.208 56 N C -0.431 175.188 175.510 0.183 0.000 1.046 56 N CA 0.300 53.438 53.050 0.146 0.000 0.891 56 N CB 0.396 38.919 38.487 0.061 0.000 1.344 56 N HN 0.109 nan 8.380 nan 0.000 0.437 57 I N 0.435 121.161 120.570 0.260 0.000 2.533 57 I HA 0.588 4.765 4.170 0.012 0.000 0.290 57 I C -1.188 175.146 176.117 0.362 0.000 1.056 57 I CA -1.107 60.371 61.300 0.297 0.000 1.057 57 I CB 2.196 40.376 38.000 0.300 0.000 1.240 57 I HN -0.059 nan 8.210 nan 0.000 0.423 58 A N 6.820 129.817 122.820 0.296 0.000 2.330 58 A HA 0.802 5.129 4.320 0.012 0.000 0.327 58 A C -1.178 176.590 177.584 0.306 0.000 1.155 58 A CA -0.502 51.686 52.037 0.252 0.000 0.803 58 A CB 1.355 20.447 19.000 0.154 0.000 1.208 58 A HN 0.748 nan 8.150 nan 0.000 0.477 59 L N 2.811 124.215 121.223 0.302 0.000 2.319 59 L HA 0.635 4.982 4.340 0.012 0.000 0.281 59 L C -1.591 175.392 176.870 0.187 0.000 1.005 59 L CA -0.713 54.303 54.840 0.293 0.000 0.828 59 L CB 1.095 43.407 42.059 0.422 0.000 1.227 59 L HN 0.768 nan 8.230 nan 0.000 0.415 60 Y N 5.119 125.441 120.300 0.037 0.000 2.341 60 Y HA 0.706 5.261 4.550 0.009 0.000 0.338 60 Y C -0.565 175.303 175.900 -0.054 0.000 0.965 60 Y CA -0.385 57.698 58.100 -0.029 0.000 1.108 60 Y CB 1.632 40.069 38.460 -0.038 0.000 1.180 60 Y HN 0.655 nan 8.280 nan 0.000 0.458 61 S N 3.853 119.169 115.700 -0.640 0.000 2.570 61 S HA 0.690 5.167 4.470 0.012 0.000 0.270 61 S C -1.676 172.550 174.600 -0.624 0.000 1.149 61 S CA -1.161 56.719 58.200 -0.534 0.000 0.837 61 S CB 2.307 65.374 63.200 -0.221 0.000 1.124 61 S HN 0.685 nan 8.310 nan 0.000 0.465 62 E N 0.216 120.029 120.200 -0.645 0.000 2.272 62 E HA 0.696 5.054 4.350 0.012 0.000 0.269 62 E C -1.687 174.530 176.600 -0.637 0.000 0.877 62 E CA -0.540 55.604 56.400 -0.427 0.000 0.755 62 E CB 1.801 31.336 29.700 -0.275 0.000 1.192 62 E HN 0.522 nan 8.360 nan 0.000 0.422 63 F N 0.231 120.129 119.950 -0.086 0.000 2.629 63 F HA 0.226 4.761 4.527 0.014 0.000 0.316 63 F C 0.914 176.673 175.800 -0.068 0.000 1.081 63 F CA -0.821 57.125 58.000 -0.089 0.000 0.954 63 F CB 1.381 40.310 39.000 -0.118 0.000 1.337 63 F HN 0.333 nan 8.300 nan 0.000 0.474 64 D N 0.309 120.771 120.400 0.104 0.000 2.178 64 D HA -0.018 4.629 4.640 0.012 0.000 0.202 64 D C -0.111 176.186 176.300 -0.004 0.000 0.974 64 D CA 1.609 55.608 54.000 -0.002 0.000 0.841 64 D CB -0.145 40.641 40.800 -0.024 0.000 0.953 64 D HN 0.613 nan 8.370 nan 0.000 0.478 65 N N -2.228 116.496 118.700 0.041 0.000 3.116 65 N HA 0.072 4.819 4.740 0.012 0.000 0.244 65 N C -0.228 175.273 175.510 -0.015 0.000 1.485 65 N CA -0.672 52.382 53.050 0.008 0.000 0.884 65 N CB 0.648 39.131 38.487 -0.006 0.000 1.415 65 N HN -0.217 nan 8.380 nan 0.000 0.524 66 L N 0.171 121.377 121.223 -0.027 0.000 2.217 66 L HA 0.114 4.462 4.340 0.012 0.000 0.211 66 L C 0.952 177.776 176.870 -0.077 0.000 1.107 66 L CA 1.673 56.475 54.840 -0.065 0.000 0.783 66 L CB -0.855 41.188 42.059 -0.027 0.000 0.919 66 L HN 0.644 nan 8.230 nan 0.000 0.442 67 D N -0.241 120.137 120.400 -0.036 0.000 2.123 67 D HA -0.193 4.454 4.640 0.012 0.000 0.196 67 D C 1.670 177.968 176.300 -0.003 0.000 0.992 67 D CA 1.383 55.376 54.000 -0.012 0.000 0.833 67 D CB -0.049 40.750 40.800 -0.001 0.000 0.954 67 D HN 0.347 nan 8.370 nan 0.000 0.455 68 D N -0.092 120.291 120.400 -0.028 0.000 2.117 68 D HA -0.085 4.562 4.640 0.012 0.000 0.198 68 D C 2.333 178.511 176.300 -0.204 0.000 0.982 68 D CA 0.310 54.316 54.000 0.009 0.000 0.828 68 D CB -0.276 40.585 40.800 0.101 0.000 0.967 68 D HN 0.052 nan 8.370 nan 0.000 0.464 69 V N 1.161 120.742 119.914 -0.555 0.000 2.282 69 V HA -0.282 3.846 4.120 0.012 0.000 0.249 69 V C 2.266 178.124 176.094 -0.394 0.000 1.057 69 V CA 1.724 63.453 62.300 -0.953 0.000 1.032 69 V CB -0.409 30.947 31.823 -0.779 0.000 0.645 69 V HN 0.203 nan 8.190 nan 0.000 0.447 70 K N -0.777 119.511 120.400 -0.186 0.000 2.057 70 K HA -0.157 4.170 4.320 0.012 0.000 0.206 70 K C 2.089 178.689 176.600 0.000 0.000 1.050 70 K CA 1.720 57.963 56.287 -0.074 0.000 0.935 70 K CB -0.383 32.100 32.500 -0.028 0.000 0.715 70 K HN 0.435 nan 8.250 nan 0.000 0.439 71 F N 1.104 121.019 119.950 -0.058 0.000 2.095 71 F HA -0.324 4.211 4.527 0.012 0.000 0.298 71 F C 2.323 178.164 175.800 0.068 0.000 1.104 71 F CA 1.628 59.640 58.000 0.019 0.000 1.232 71 F CB -0.518 38.512 39.000 0.049 0.000 0.987 71 F HN 0.094 nan 8.300 nan 0.000 0.475 72 Y N 0.846 121.162 120.300 0.027 0.000 2.145 72 Y HA -0.170 4.389 4.550 0.014 0.000 0.286 72 Y C 2.303 178.076 175.900 -0.213 0.000 1.145 72 Y CA 1.733 59.792 58.100 -0.068 0.000 1.148 72 Y CB -1.113 37.305 38.460 -0.070 0.000 0.981 72 Y HN 0.086 nan 8.280 nan 0.000 0.507 73 A N 0.068 122.642 122.820 -0.411 0.000 1.892 73 A HA -0.255 4.072 4.320 0.012 0.000 0.218 73 A C 2.210 179.715 177.584 -0.133 0.000 1.188 73 A CA 2.842 54.611 52.037 -0.448 0.000 0.631 73 A CB -1.602 17.302 19.000 -0.160 0.000 0.822 73 A HN 0.664 nan 8.150 nan 0.000 0.447 74 T N -3.793 110.687 114.554 -0.124 0.000 3.107 74 T HA 0.074 4.431 4.350 0.012 0.000 0.249 74 T C 0.731 175.353 174.700 -0.130 0.000 1.096 74 T CA 0.093 62.140 62.100 -0.088 0.000 1.012 74 T CB -0.504 68.306 68.868 -0.095 0.000 0.977 74 T HN 0.512 nan 8.240 nan 0.000 0.527 75 H N 3.216 122.118 119.070 -0.280 0.000 3.034 75 H HA 0.088 4.651 4.556 0.013 0.000 0.324 75 H C -1.656 173.585 175.328 -0.146 0.000 1.015 75 H CA -1.386 54.488 56.048 -0.291 0.000 1.429 75 H CB 1.467 31.046 29.762 -0.305 0.000 1.429 75 H HN 0.020 nan 8.280 nan 0.000 0.585 76 P HA -0.172 nan 4.420 nan 0.000 0.216 76 P C 1.218 178.558 177.300 0.065 0.000 1.150 76 P CA 1.154 64.201 63.100 -0.089 0.000 0.843 76 P CB 0.410 32.011 31.700 -0.164 0.000 0.787 77 E N -1.529 118.853 120.200 0.302 0.000 2.106 77 E HA -0.203 4.154 4.350 0.012 0.000 0.192 77 E C 2.076 178.723 176.600 0.078 0.000 0.984 77 E CA 0.931 57.439 56.400 0.180 0.000 0.806 77 E CB -0.923 28.884 29.700 0.177 0.000 0.750 77 E HN 0.514 nan 8.360 nan 0.000 0.458 78 H N 0.645 119.714 119.070 -0.001 0.000 2.363 78 H HA -0.018 4.545 4.556 0.012 0.000 0.301 78 H C 2.045 177.329 175.328 -0.074 0.000 1.074 78 H CA 1.159 57.133 56.048 -0.124 0.000 1.354 78 H CB 0.279 29.794 29.762 -0.411 0.000 1.397 78 H HN -0.072 nan 8.280 nan 0.000 0.516 79 V N 1.649 121.450 119.914 -0.189 0.000 2.332 79 V HA -0.282 3.845 4.120 0.012 0.000 0.248 79 V C 3.102 179.098 176.094 -0.162 0.000 1.055 79 V CA 1.621 63.806 62.300 -0.192 0.000 1.038 79 V CB -1.226 30.551 31.823 -0.076 0.000 0.651 79 V HN 0.587 nan 8.190 nan 0.000 0.450 80 A N 0.019 122.779 122.820 -0.100 0.000 1.883 80 A HA -0.166 4.161 4.320 0.012 0.000 0.217 80 A C 2.452 179.995 177.584 -0.068 0.000 1.186 80 A CA 2.267 54.266 52.037 -0.064 0.000 0.624 80 A CB -0.860 18.122 19.000 -0.030 0.000 0.822 80 A HN 0.590 nan 8.150 nan 0.000 0.444 81 A N -0.555 122.203 122.820 -0.103 0.000 1.883 81 A HA 0.085 4.412 4.320 0.012 0.000 0.217 81 A C 2.435 180.044 177.584 0.042 0.000 1.186 81 A CA 2.035 54.033 52.037 -0.066 0.000 0.624 81 A CB -1.431 17.492 19.000 -0.129 0.000 0.822 81 A HN 0.789 nan 8.150 nan 0.000 0.444 82 G N -0.483 108.255 108.800 -0.103 0.000 2.432 82 G HA2 -0.212 3.756 3.960 0.012 0.000 0.219 82 G HA3 -0.212 3.756 3.960 0.012 0.000 0.219 82 G C 1.592 176.460 174.900 -0.053 0.000 1.135 82 G CA 1.016 46.101 45.100 -0.025 0.000 0.767 82 G HN 0.590 nan 8.290 nan 0.000 0.550 83 K N -0.005 120.361 120.400 -0.057 0.000 2.281 83 K HA 0.012 4.339 4.320 0.012 0.000 0.203 83 K C 2.269 178.844 176.600 -0.043 0.000 1.046 83 K CA 0.585 56.843 56.287 -0.049 0.000 0.938 83 K CB -0.227 32.249 32.500 -0.041 0.000 0.737 83 K HN 0.368 nan 8.250 nan 0.000 0.458 84 I N 1.013 121.578 120.570 -0.008 0.000 2.315 84 I HA -0.301 3.877 4.170 0.012 0.000 0.251 84 I C 1.800 177.868 176.117 -0.083 0.000 1.125 84 I CA 1.338 62.639 61.300 0.001 0.000 1.392 84 I CB -0.288 37.775 38.000 0.105 0.000 1.065 84 I HN 0.168 nan 8.210 nan 0.000 0.424 85 L N 0.082 121.193 121.223 -0.188 0.000 2.558 85 L HA 0.082 4.429 4.340 0.012 0.000 0.225 85 L C 2.709 179.468 176.870 -0.185 0.000 1.128 85 L CA 0.243 54.904 54.840 -0.298 0.000 0.868 85 L CB -0.567 41.125 42.059 -0.611 0.000 1.006 85 L HN 0.165 nan 8.230 nan 0.000 0.454 86 A N 0.471 123.219 122.820 -0.120 0.000 1.908 86 A HA -0.194 4.133 4.320 0.012 0.000 0.218 86 A C 2.191 179.735 177.584 -0.067 0.000 1.181 86 A CA 1.500 53.490 52.037 -0.079 0.000 0.627 86 A CB -0.228 18.740 19.000 -0.053 0.000 0.818 86 A HN 0.330 nan 8.150 nan 0.000 0.445 87 E N -0.650 119.511 120.200 -0.065 0.000 2.274 87 E HA -0.095 4.262 4.350 0.012 0.000 0.194 87 E C 1.895 178.459 176.600 -0.060 0.000 0.996 87 E CA 1.667 58.035 56.400 -0.053 0.000 0.840 87 E CB -0.331 29.343 29.700 -0.045 0.000 0.772 87 E HN 0.853 nan 8.360 nan 0.000 0.491 88 T N -2.486 112.020 114.554 -0.080 0.000 2.985 88 T HA 0.138 4.495 4.350 0.012 0.000 0.254 88 T C 0.908 175.549 174.700 -0.099 0.000 1.021 88 T CA -0.382 61.667 62.100 -0.085 0.000 0.957 88 T CB 0.502 69.317 68.868 -0.088 0.000 1.047 88 T HN -0.132 nan 8.240 nan 0.000 0.511 89 K N 1.793 122.129 120.400 -0.107 0.000 2.401 89 K HA 0.084 4.411 4.320 0.012 0.000 0.278 89 K C 0.938 177.494 176.600 -0.074 0.000 1.018 89 K CA 0.091 56.319 56.287 -0.097 0.000 0.981 89 K CB 0.749 33.200 32.500 -0.081 0.000 0.933 89 K HN 0.365 nan 8.250 nan 0.000 0.477 90 E N 1.906 122.047 120.200 -0.098 0.000 2.228 90 E HA 0.071 4.429 4.350 0.012 0.000 0.197 90 E C -0.603 175.938 176.600 -0.098 0.000 0.909 90 E CA 0.026 56.359 56.400 -0.111 0.000 0.911 90 E CB 0.621 30.218 29.700 -0.171 0.000 0.887 90 E HN 0.550 nan 8.360 nan 0.000 0.481 91 S N -0.351 115.260 115.700 -0.148 0.000 2.546 91 S HA 0.495 4.973 4.470 0.012 0.000 0.274 91 S C -1.120 173.519 174.600 0.065 0.000 1.121 91 S CA -0.769 57.375 58.200 -0.093 0.000 0.887 91 S CB 2.376 65.397 63.200 -0.298 0.000 1.094 91 S HN 0.193 nan 8.310 nan 0.000 0.474 92 R N 1.149 121.754 120.500 0.175 0.000 2.561 92 R HA 0.765 5.112 4.340 0.012 0.000 0.297 92 R C -1.465 174.920 176.300 0.142 0.000 0.969 92 R CA -0.570 55.594 56.100 0.107 0.000 0.879 92 R CB 1.292 31.625 30.300 0.056 0.000 1.178 92 R HN 0.751 nan 8.270 nan 0.000 0.445 93 A N 3.299 126.150 122.820 0.051 0.000 2.343 93 A HA 0.636 4.963 4.320 0.012 0.000 0.316 93 A C -1.374 176.123 177.584 -0.145 0.000 1.104 93 A CA -0.654 51.343 52.037 -0.068 0.000 0.768 93 A CB 1.386 20.215 19.000 -0.284 0.000 1.213 93 A HN 0.839 nan 8.150 nan 0.000 0.456 94 C N 2.479 121.728 119.300 -0.086 0.000 2.782 94 C HA 0.767 5.234 4.460 0.012 0.000 0.328 94 C C -1.356 173.627 174.990 -0.013 0.000 1.145 94 C CA -0.179 58.794 59.018 -0.074 0.000 1.358 94 C CB 0.668 28.394 27.740 -0.023 0.000 1.841 94 C HN 0.854 nan 8.230 nan 0.000 0.477 95 V N 5.328 125.246 119.914 0.008 0.000 2.638 95 V HA 0.527 4.654 4.120 0.012 0.000 0.306 95 V C -1.120 175.071 176.094 0.162 0.000 1.052 95 V CA -0.258 62.095 62.300 0.089 0.000 0.885 95 V CB 2.097 33.975 31.823 0.092 0.000 0.999 95 V HN 0.853 nan 8.190 nan 0.000 0.424 96 D N 3.979 124.493 120.400 0.190 0.000 2.344 96 D HA 0.574 5.221 4.640 0.012 0.000 0.239 96 D C -0.984 175.465 176.300 0.249 0.000 1.064 96 D CA 0.089 54.203 54.000 0.189 0.000 0.829 96 D CB 1.890 42.782 40.800 0.154 0.000 1.129 96 D HN 0.596 nan 8.370 nan 0.000 0.506 97 Y N -1.050 119.312 120.300 0.104 0.000 2.588 97 Y HA 0.638 5.194 4.550 0.009 0.000 0.343 97 Y C -0.322 175.688 175.900 0.183 0.000 1.065 97 Y CA -1.478 56.694 58.100 0.120 0.000 1.038 97 Y CB 0.994 39.514 38.460 0.100 0.000 1.297 97 Y HN -0.002 nan 8.280 nan 0.000 0.467 98 E N 2.116 122.535 120.200 0.365 0.000 2.354 98 E HA 0.455 4.812 4.350 0.012 0.000 0.269 98 E C -1.206 175.655 176.600 0.436 0.000 1.036 98 E CA -0.196 56.387 56.400 0.306 0.000 0.876 98 E CB 0.508 30.416 29.700 0.347 0.000 1.009 98 E HN 0.541 nan 8.360 nan 0.000 0.416 99 F N 0.000 119.936 119.950 -0.023 0.000 2.286 99 F HA 0.000 4.529 4.527 0.003 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 99 F CB 0.000 39.003 39.000 0.006 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574