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 1u9d_1_B DATA FIRST_RESID -14 DATA SEQUENCE GVDLGTENLY FSSNAXPHLR FRAVEAHIVE SLVPTLLNEL SSLLSTARNA DATA SEQUENCE FTFELINTQY FAEGGVYPXV EVLWFGREQQ TQDQIAQVIT DQIRQLLGAD DATA SEQUENCE SHLAVVFIPL QRTAYYLDGQ HF 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 -14 G HA2 0.000 nan 3.960 nan 0.000 0.244 -14 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 -14 G C 0.000 174.888 174.900 -0.020 0.000 0.946 -14 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 -13 V N -1.484 118.390 119.914 -0.066 0.000 3.441 -13 V HA 0.659 4.779 4.120 -0.001 0.000 0.300 -13 V C -0.040 176.078 176.094 0.040 0.000 1.091 -13 V CA -0.187 62.076 62.300 -0.061 0.000 1.099 -13 V CB 1.699 33.368 31.823 -0.258 0.000 1.138 -13 V HN 0.702 nan 8.190 nan 0.000 0.471 -12 D N 0.978 121.475 120.400 0.160 0.000 2.477 -12 D HA 0.344 4.983 4.640 -0.001 0.000 0.239 -12 D C 0.142 176.524 176.300 0.137 0.000 1.102 -12 D CA -0.207 53.858 54.000 0.109 0.000 0.901 -12 D CB 0.396 41.223 40.800 0.044 0.000 1.026 -12 D HN 0.606 nan 8.370 nan 0.000 0.515 -11 L N 2.711 123.982 121.223 0.080 0.000 2.791 -11 L HA 0.370 4.709 4.340 -0.001 0.000 0.239 -11 L C 1.846 178.734 176.870 0.029 0.000 1.203 -11 L CA -0.216 54.664 54.840 0.067 0.000 1.002 -11 L CB 0.736 42.820 42.059 0.042 0.000 1.295 -11 L HN 0.437 nan 8.230 nan 0.000 0.504 -10 G N -0.661 108.148 108.800 0.015 0.000 2.559 -10 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.209 -10 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.209 -10 G C 0.845 175.735 174.900 -0.017 0.000 1.151 -10 G CA 0.422 45.523 45.100 0.002 0.000 0.824 -10 G HN 0.298 nan 8.290 nan 0.000 0.543 -9 T N 0.608 115.139 114.554 -0.038 0.000 2.771 -9 T HA 0.348 4.698 4.350 -0.001 0.000 0.291 -9 T C -0.177 174.456 174.700 -0.112 0.000 0.954 -9 T CA -0.516 61.545 62.100 -0.066 0.000 1.045 -9 T CB 1.164 69.993 68.868 -0.064 0.000 0.917 -9 T HN 0.138 nan 8.240 nan 0.000 0.484 -8 E N 3.715 123.850 120.200 -0.107 0.000 2.417 -8 E HA -0.012 4.337 4.350 -0.001 0.000 0.261 -8 E C 0.256 176.680 176.600 -0.294 0.000 1.000 -8 E CA 0.152 56.464 56.400 -0.147 0.000 0.919 -8 E CB 0.218 29.858 29.700 -0.101 0.000 0.955 -8 E HN 0.794 nan 8.360 nan 0.000 0.455 -7 N N 1.731 120.151 118.700 -0.467 0.000 2.800 -7 N HA -0.245 4.495 4.740 -0.001 0.000 0.250 -7 N C 0.667 175.720 175.510 -0.762 0.000 1.078 -7 N CA 0.620 52.994 53.050 -1.127 0.000 0.804 -7 N CB -1.398 36.350 38.487 -1.231 0.000 1.135 -7 N HN 0.423 nan 8.380 nan 0.000 0.565 -6 L N -0.374 120.584 121.223 -0.443 0.000 2.046 -6 L HA -0.063 4.277 4.340 -0.001 0.000 0.208 -6 L C 1.564 178.214 176.870 -0.367 0.000 1.077 -6 L CA 1.941 56.522 54.840 -0.432 0.000 0.747 -6 L CB -0.413 41.258 42.059 -0.646 0.000 0.896 -6 L HN 0.372 nan 8.230 nan 0.000 0.432 -5 Y N -1.841 118.448 120.300 -0.019 0.000 2.461 -5 Y HA 0.145 4.694 4.550 -0.001 0.000 0.277 -5 Y C 0.474 176.516 175.900 0.236 0.000 1.182 -5 Y CA -1.116 57.024 58.100 0.067 0.000 1.276 -5 Y CB -0.181 38.243 38.460 -0.060 0.000 1.087 -5 Y HN -0.084 nan 8.280 nan 0.000 0.519 -4 F N 0.350 120.362 119.950 0.103 0.000 2.602 -4 F HA -0.080 4.447 4.527 -0.001 0.000 0.367 -4 F C 1.837 177.668 175.800 0.051 0.000 1.126 -4 F CA -0.173 57.864 58.000 0.061 0.000 1.321 -4 F CB 0.558 39.578 39.000 0.035 0.000 1.094 -4 F HN -0.097 nan 8.300 nan 0.000 0.594 -3 S N 1.217 117.016 115.700 0.166 0.000 2.419 -3 S HA -0.149 4.320 4.470 -0.001 0.000 0.233 -3 S C 2.124 176.757 174.600 0.055 0.000 1.016 -3 S CA 1.452 59.689 58.200 0.061 0.000 0.974 -3 S CB -0.271 62.921 63.200 -0.014 0.000 0.786 -3 S HN 0.736 nan 8.310 nan 0.000 0.492 -2 S N 0.972 116.733 115.700 0.102 0.000 2.481 -2 S HA 0.014 4.483 4.470 -0.001 0.000 0.231 -2 S C 0.797 175.450 174.600 0.088 0.000 0.996 -2 S CA 0.356 58.607 58.200 0.085 0.000 0.942 -2 S CB -0.594 62.678 63.200 0.120 0.000 0.768 -2 S HN 0.509 nan 8.310 nan 0.000 0.520 -1 N N 2.526 121.302 118.700 0.126 0.000 2.555 -1 N HA 0.507 5.246 4.740 -0.001 0.000 0.244 -1 N C -0.171 175.365 175.510 0.044 0.000 1.114 -1 N CA 0.030 53.108 53.050 0.046 0.000 0.963 -1 N CB 0.424 38.932 38.487 0.034 0.000 1.276 -1 N HN 0.453 nan 8.380 nan 0.000 0.510 3 H N 2.040 120.994 119.070 -0.193 0.000 2.595 3 H HA 0.400 4.955 4.556 -0.001 0.000 0.313 3 H C -0.498 174.698 175.328 -0.220 0.000 1.023 3 H CA -0.572 55.364 56.048 -0.187 0.000 1.218 3 H CB 1.977 31.673 29.762 -0.110 0.000 1.403 3 H HN 0.160 nan 8.280 nan 0.000 0.477 4 L N 4.250 125.360 121.223 -0.188 0.000 2.275 4 L HA 0.343 4.682 4.340 -0.001 0.000 0.288 4 L C 0.516 177.268 176.870 -0.198 0.000 1.046 4 L CA -0.111 54.565 54.840 -0.274 0.000 0.805 4 L CB 0.878 42.774 42.059 -0.271 0.000 1.193 4 L HN 0.391 nan 8.230 nan 0.000 0.426 5 R N 3.488 123.799 120.500 -0.314 0.000 2.393 5 R HA 0.508 4.847 4.340 -0.001 0.000 0.315 5 R C -1.395 174.731 176.300 -0.291 0.000 0.952 5 R CA -0.537 55.477 56.100 -0.144 0.000 0.842 5 R CB 1.421 31.683 30.300 -0.062 0.000 1.163 5 R HN 0.289 nan 8.270 nan 0.000 0.450 6 F N 2.808 122.782 119.950 0.041 0.000 2.385 6 F HA 0.454 4.980 4.527 -0.001 0.000 0.360 6 F C 0.734 176.552 175.800 0.030 0.000 1.122 6 F CA -0.574 57.440 58.000 0.024 0.000 1.090 6 F CB 1.161 40.182 39.000 0.036 0.000 1.150 6 F HN 0.169 nan 8.300 nan 0.000 0.472 7 R N 2.081 122.650 120.500 0.115 0.000 2.740 7 R HA 0.691 5.030 4.340 -0.001 0.000 0.282 7 R C 0.097 176.281 176.300 -0.195 0.000 0.969 7 R CA -0.913 55.230 56.100 0.071 0.000 0.918 7 R CB 1.856 32.219 30.300 0.106 0.000 1.175 7 R HN 0.773 nan 8.270 nan 0.000 0.464 8 A N 0.553 123.041 122.820 -0.553 0.000 2.745 8 A HA -0.158 4.162 4.320 -0.001 0.000 0.296 8 A C 0.021 177.449 177.584 -0.261 0.000 1.500 8 A CA 0.993 52.592 52.037 -0.729 0.000 0.766 8 A CB -2.064 16.352 19.000 -0.973 0.000 1.030 8 A HN 0.534 nan 8.150 nan 0.000 0.489 9 V N -2.845 117.008 119.914 -0.103 0.000 2.709 9 V HA 0.794 4.913 4.120 -0.001 0.000 0.308 9 V C 0.219 176.293 176.094 -0.034 0.000 1.062 9 V CA -1.028 61.250 62.300 -0.037 0.000 0.901 9 V CB 1.880 33.730 31.823 0.047 0.000 1.003 9 V HN 0.509 nan 8.190 nan 0.000 0.425 10 E N 2.303 122.470 120.200 -0.056 0.000 2.392 10 E HA 0.300 4.649 4.350 -0.001 0.000 0.264 10 E C 1.296 177.856 176.600 -0.068 0.000 1.024 10 E CA 0.615 56.967 56.400 -0.079 0.000 0.903 10 E CB 1.946 31.579 29.700 -0.111 0.000 0.963 10 E HN 0.985 nan 8.360 nan 0.000 0.432 11 A N 5.412 128.190 122.820 -0.070 0.000 1.908 11 A HA -0.235 4.085 4.320 -0.001 0.000 0.218 11 A C 1.633 179.264 177.584 0.077 0.000 1.181 11 A CA 1.655 53.691 52.037 -0.000 0.000 0.627 11 A CB -0.649 18.373 19.000 0.037 0.000 0.818 11 A HN 0.722 nan 8.150 nan 0.000 0.445 12 H N -0.231 118.803 119.070 -0.060 0.000 2.387 12 H HA -0.051 4.505 4.556 -0.001 0.000 0.299 12 H C 2.013 177.287 175.328 -0.091 0.000 1.090 12 H CA 1.196 57.203 56.048 -0.068 0.000 1.332 12 H CB -0.381 29.350 29.762 -0.051 0.000 1.386 12 H HN 0.375 nan 8.280 nan 0.000 0.516 13 I N 0.030 120.615 120.570 0.027 0.000 2.202 13 I HA -0.186 3.983 4.170 -0.001 0.000 0.242 13 I C 2.462 178.500 176.117 -0.131 0.000 1.091 13 I CA 0.751 62.023 61.300 -0.046 0.000 1.368 13 I CB -1.058 36.912 38.000 -0.049 0.000 1.058 13 I HN 0.067 nan 8.210 nan 0.000 0.410 14 V N 0.852 120.656 119.914 -0.184 0.000 2.343 14 V HA -0.249 3.871 4.120 -0.001 0.000 0.247 14 V C 2.431 178.334 176.094 -0.318 0.000 1.051 14 V CA 1.614 63.683 62.300 -0.386 0.000 1.036 14 V CB -0.704 30.870 31.823 -0.414 0.000 0.654 14 V HN 0.417 nan 8.190 nan 0.000 0.451 15 E N 0.102 120.195 120.200 -0.179 0.000 2.110 15 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 15 E C 2.367 178.868 176.600 -0.165 0.000 0.988 15 E CA 1.579 57.888 56.400 -0.152 0.000 0.804 15 E CB -0.150 29.497 29.700 -0.089 0.000 0.745 15 E HN 0.558 nan 8.360 nan 0.000 0.458 16 S N 0.696 116.310 115.700 -0.143 0.000 2.414 16 S HA -0.075 4.394 4.470 -0.001 0.000 0.227 16 S C 1.808 176.314 174.600 -0.156 0.000 1.022 16 S CA 0.357 58.479 58.200 -0.129 0.000 0.958 16 S CB -0.026 63.120 63.200 -0.090 0.000 0.797 16 S HN 0.125 nan 8.310 nan 0.000 0.493 17 L N 1.841 122.947 121.223 -0.196 0.000 2.156 17 L HA 0.113 4.452 4.340 -0.001 0.000 0.208 17 L C 2.087 178.795 176.870 -0.269 0.000 1.095 17 L CA 1.255 55.975 54.840 -0.201 0.000 0.770 17 L CB -0.626 41.297 42.059 -0.227 0.000 0.914 17 L HN 0.082 nan 8.230 nan 0.000 0.439 18 V N 1.072 120.755 119.914 -0.385 0.000 2.261 18 V HA -0.161 3.958 4.120 -0.001 0.000 0.246 18 V C -0.166 175.611 176.094 -0.528 0.000 1.047 18 V CA 2.228 64.163 62.300 -0.609 0.000 1.015 18 V CB -1.713 29.707 31.823 -0.671 0.000 0.642 18 V HN 0.380 nan 8.190 nan 0.000 0.446 19 P HA -0.129 nan 4.420 nan 0.000 0.217 19 P C 1.893 179.082 177.300 -0.185 0.000 1.150 19 P CA 2.232 65.189 63.100 -0.238 0.000 0.832 19 P CB -0.373 31.230 31.700 -0.163 0.000 0.787 20 T N -2.867 111.592 114.554 -0.158 0.000 2.857 20 T HA -0.037 4.313 4.350 -0.001 0.000 0.266 20 T C 1.975 176.615 174.700 -0.100 0.000 1.048 20 T CA 0.650 62.685 62.100 -0.108 0.000 1.139 20 T CB -1.222 67.597 68.868 -0.082 0.000 0.874 20 T HN -0.015 nan 8.240 nan 0.000 0.455 21 L N -0.116 121.037 121.223 -0.118 0.000 2.056 21 L HA 0.038 4.378 4.340 -0.001 0.000 0.207 21 L C 2.621 179.443 176.870 -0.081 0.000 1.078 21 L CA 1.027 55.837 54.840 -0.049 0.000 0.749 21 L CB -0.501 41.587 42.059 0.050 0.000 0.901 21 L HN 0.278 nan 8.230 nan 0.000 0.433 22 L N 0.299 121.425 121.223 -0.162 0.000 2.042 22 L HA -0.237 4.103 4.340 -0.001 0.000 0.210 22 L C 2.225 178.978 176.870 -0.194 0.000 1.076 22 L CA 1.782 56.521 54.840 -0.169 0.000 0.749 22 L CB -0.908 41.069 42.059 -0.137 0.000 0.893 22 L HN 0.254 nan 8.230 nan 0.000 0.432 23 N N -0.082 118.542 118.700 -0.126 0.000 2.043 23 N HA -0.244 4.495 4.740 -0.001 0.000 0.193 23 N C 1.884 177.351 175.510 -0.072 0.000 1.037 23 N CA 1.791 54.791 53.050 -0.084 0.000 0.851 23 N CB -0.231 38.218 38.487 -0.063 0.000 1.027 23 N HN 0.549 nan 8.380 nan 0.000 0.422 24 E N 0.343 120.504 120.200 -0.065 0.000 2.072 24 E HA -0.012 4.338 4.350 -0.001 0.000 0.190 24 E C 2.043 178.627 176.600 -0.028 0.000 0.982 24 E CA 0.447 56.828 56.400 -0.031 0.000 0.803 24 E CB 0.052 29.745 29.700 -0.012 0.000 0.755 24 E HN 0.239 nan 8.360 nan 0.000 0.453 25 L N 0.619 121.792 121.223 -0.085 0.000 2.109 25 L HA -0.139 4.201 4.340 -0.001 0.000 0.207 25 L C 2.726 179.567 176.870 -0.047 0.000 1.086 25 L CA 1.245 56.044 54.840 -0.067 0.000 0.760 25 L CB -0.435 41.528 42.059 -0.160 0.000 0.910 25 L HN 0.214 nan 8.230 nan 0.000 0.437 26 S N -1.347 114.220 115.700 -0.221 0.000 2.383 26 S HA -0.141 4.328 4.470 -0.001 0.000 0.227 26 S C 2.094 176.753 174.600 0.098 0.000 1.026 26 S CA 1.262 59.474 58.200 0.020 0.000 0.981 26 S CB -0.358 62.830 63.200 -0.021 0.000 0.818 26 S HN 0.297 nan 8.310 nan 0.000 0.472 27 S N 2.138 117.864 115.700 0.043 0.000 2.348 27 S HA 0.032 4.502 4.470 -0.001 0.000 0.221 27 S C 1.772 176.418 174.600 0.077 0.000 1.033 27 S CA 1.223 59.456 58.200 0.054 0.000 1.010 27 S CB -0.718 62.499 63.200 0.029 0.000 0.891 27 S HN 0.435 nan 8.310 nan 0.000 0.442 28 L N 1.505 122.777 121.223 0.081 0.000 2.042 28 L HA 0.002 4.341 4.340 -0.001 0.000 0.210 28 L C 1.698 178.645 176.870 0.128 0.000 1.076 28 L CA 1.761 56.659 54.840 0.097 0.000 0.749 28 L CB -0.367 41.752 42.059 0.101 0.000 0.893 28 L HN 0.290 nan 8.230 nan 0.000 0.432 29 L N -1.457 119.874 121.223 0.179 0.000 2.607 29 L HA 0.171 4.510 4.340 -0.001 0.000 0.228 29 L C 0.843 177.819 176.870 0.176 0.000 1.123 29 L CA 0.181 55.142 54.840 0.201 0.000 0.890 29 L CB -0.186 42.050 42.059 0.296 0.000 1.103 29 L HN 0.158 nan 8.230 nan 0.000 0.468 30 S N 0.478 116.274 115.700 0.160 0.000 3.628 30 S HA -0.157 4.313 4.470 -0.001 0.000 0.373 30 S C 0.270 174.963 174.600 0.156 0.000 0.968 30 S CA 0.654 58.938 58.200 0.140 0.000 1.215 30 S CB -1.385 61.887 63.200 0.120 0.000 0.912 30 S HN 0.510 nan 8.310 nan 0.000 0.495 31 T N 1.348 116.022 114.554 0.200 0.000 2.887 31 T HA 0.711 5.061 4.350 -0.001 0.000 0.288 31 T C 0.432 175.259 174.700 0.212 0.000 1.021 31 T CA 0.083 62.291 62.100 0.181 0.000 1.000 31 T CB 1.661 70.640 68.868 0.185 0.000 1.034 31 T HN 0.679 nan 8.240 nan 0.000 0.467 32 A N 2.050 124.936 122.820 0.109 0.000 2.531 32 A HA 0.190 4.510 4.320 -0.001 0.000 0.236 32 A C 1.393 179.123 177.584 0.243 0.000 1.062 32 A CA 0.122 52.225 52.037 0.111 0.000 0.760 32 A CB 0.132 19.147 19.000 0.025 0.000 0.995 32 A HN 0.980 nan 8.150 nan 0.000 0.501 33 R N 1.052 121.677 120.500 0.209 0.000 2.120 33 R HA -0.147 4.193 4.340 -0.001 0.000 0.234 33 R C 1.169 177.643 176.300 0.290 0.000 1.123 33 R CA 1.545 57.799 56.100 0.256 0.000 0.975 33 R CB -0.202 30.174 30.300 0.127 0.000 0.866 33 R HN 0.934 nan 8.270 nan 0.000 0.446 34 N N 0.479 119.280 118.700 0.169 0.000 2.461 34 N HA -0.022 4.718 4.740 -0.001 0.000 0.188 34 N C 0.904 176.451 175.510 0.062 0.000 1.134 34 N CA 0.882 54.004 53.050 0.119 0.000 0.878 34 N CB 0.173 38.701 38.487 0.069 0.000 0.972 34 N HN 0.115 nan 8.380 nan 0.000 0.456 35 A N -0.697 122.144 122.820 0.035 0.000 2.251 35 A HA 0.289 4.609 4.320 -0.001 0.000 0.209 35 A C -0.151 177.169 177.584 -0.440 0.000 1.187 35 A CA -0.262 51.649 52.037 -0.210 0.000 0.823 35 A CB -0.331 18.485 19.000 -0.306 0.000 0.846 35 A HN 0.196 nan 8.150 nan 0.000 0.486 36 F N 0.344 120.200 119.950 -0.157 0.000 2.450 36 F HA 0.503 5.030 4.527 -0.001 0.000 0.332 36 F C 0.757 176.331 175.800 -0.376 0.000 1.093 36 F CA -0.192 57.613 58.000 -0.325 0.000 1.003 36 F CB 2.025 40.871 39.000 -0.256 0.000 1.151 36 F HN 0.025 nan 8.300 nan 0.000 0.474 37 T N -0.429 113.877 114.554 -0.413 0.000 2.893 37 T HA 0.766 5.115 4.350 -0.001 0.000 0.291 37 T C -1.136 173.307 174.700 -0.430 0.000 1.028 37 T CA -0.758 61.203 62.100 -0.232 0.000 0.995 37 T CB 1.320 70.168 68.868 -0.035 0.000 1.051 37 T HN 0.265 nan 8.240 nan 0.000 0.470 38 F N 0.555 120.611 119.950 0.175 0.000 2.539 38 F HA 0.626 5.153 4.527 -0.001 0.000 0.318 38 F C 0.157 176.092 175.800 0.225 0.000 1.135 38 F CA -0.787 57.364 58.000 0.252 0.000 0.915 38 F CB 2.287 41.429 39.000 0.236 0.000 1.176 38 F HN 0.816 nan 8.300 nan 0.000 0.440 39 E N 3.374 123.835 120.200 0.435 0.000 2.256 39 E HA 0.537 4.887 4.350 -0.001 0.000 0.268 39 E C -1.988 174.818 176.600 0.344 0.000 0.877 39 E CA -1.061 55.516 56.400 0.295 0.000 0.757 39 E CB 2.132 31.944 29.700 0.187 0.000 1.183 39 E HN 0.625 nan 8.360 nan 0.000 0.418 40 L N 5.947 127.308 121.223 0.230 0.000 2.264 40 L HA 0.405 4.745 4.340 -0.001 0.000 0.289 40 L C -1.201 175.765 176.870 0.161 0.000 1.044 40 L CA -0.460 54.499 54.840 0.199 0.000 0.807 40 L CB 0.875 42.997 42.059 0.105 0.000 1.192 40 L HN 0.535 nan 8.230 nan 0.000 0.425 41 I N 4.774 125.452 120.570 0.179 0.000 2.365 41 I HA 0.194 4.363 4.170 -0.001 0.000 0.291 41 I C 0.241 176.449 176.117 0.151 0.000 1.004 41 I CA 0.040 61.430 61.300 0.149 0.000 1.311 41 I CB 1.077 39.176 38.000 0.165 0.000 1.401 41 I HN 0.682 nan 8.210 nan 0.000 0.491 42 N N 3.559 122.317 118.700 0.097 0.000 2.671 42 N HA 0.099 4.838 4.740 -0.001 0.000 0.303 42 N C 0.012 175.550 175.510 0.047 0.000 1.351 42 N CA -0.255 52.845 53.050 0.083 0.000 0.991 42 N CB 0.496 39.018 38.487 0.058 0.000 1.307 42 N HN 0.694 nan 8.380 nan 0.000 0.512 43 T N -2.741 111.830 114.554 0.028 0.000 2.923 43 T HA 0.412 4.761 4.350 -0.001 0.000 0.281 43 T C -0.238 174.338 174.700 -0.207 0.000 0.995 43 T CA -0.861 61.142 62.100 -0.161 0.000 0.985 43 T CB 1.561 70.215 68.868 -0.356 0.000 1.114 43 T HN -0.191 nan 8.240 nan 0.000 0.548 44 Q N 0.447 120.061 119.800 -0.310 0.000 2.337 44 Q HA 0.464 4.804 4.340 -0.001 0.000 0.266 44 Q C -1.529 174.304 176.000 -0.277 0.000 1.023 44 Q CA -0.461 55.258 55.803 -0.139 0.000 0.829 44 Q CB 1.924 30.647 28.738 -0.025 0.000 1.306 44 Q HN 0.821 nan 8.270 nan 0.000 0.449 45 Y N 0.991 121.324 120.300 0.055 0.000 2.485 45 Y HA 0.641 5.190 4.550 -0.001 0.000 0.345 45 Y C -0.648 175.326 175.900 0.123 0.000 0.998 45 Y CA -1.101 57.039 58.100 0.067 0.000 1.059 45 Y CB 1.943 40.417 38.460 0.023 0.000 1.234 45 Y HN 0.544 nan 8.280 nan 0.000 0.461 46 F N 1.739 121.768 119.950 0.132 0.000 2.565 46 F HA 0.879 5.406 4.527 -0.001 0.000 0.313 46 F C -1.206 174.635 175.800 0.068 0.000 1.091 46 F CA -0.819 57.224 58.000 0.072 0.000 0.915 46 F CB 1.510 40.532 39.000 0.036 0.000 1.208 46 F HN 0.572 nan 8.300 nan 0.000 0.453 47 A N 4.339 126.592 122.820 -0.944 0.000 2.547 47 A HA 0.482 4.801 4.320 -0.001 0.000 0.297 47 A C -1.368 175.675 177.584 -0.903 0.000 1.056 47 A CA -0.788 50.856 52.037 -0.655 0.000 0.688 47 A CB 1.260 20.111 19.000 -0.248 0.000 1.282 47 A HN 0.822 nan 8.150 nan 0.000 0.400 48 E N 0.855 120.763 120.200 -0.486 0.000 2.366 48 E HA 0.418 4.767 4.350 -0.001 0.000 0.266 48 E C 1.180 177.680 176.600 -0.166 0.000 1.015 48 E CA 1.296 57.548 56.400 -0.247 0.000 0.906 48 E CB 0.242 29.938 29.700 -0.007 0.000 0.979 48 E HN 1.978 nan 8.360 nan 0.000 0.443 49 G N 2.707 111.419 108.800 -0.147 0.000 2.176 49 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.232 49 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.232 49 G C 0.512 175.312 174.900 -0.166 0.000 0.986 49 G CA -0.251 44.799 45.100 -0.083 0.000 0.643 49 G HN 1.521 nan 8.290 nan 0.000 0.522 50 G N -2.139 106.490 108.800 -0.284 0.000 2.697 50 G HA2 0.319 4.278 3.960 -0.001 0.000 0.686 50 G HA3 0.319 4.278 3.960 -0.001 0.000 0.686 50 G C -0.423 174.175 174.900 -0.504 0.000 1.179 50 G CA -0.053 44.815 45.100 -0.387 0.000 0.765 50 G HN 1.487 nan 8.290 nan 0.000 0.649 51 V N 2.205 121.859 119.914 -0.434 0.000 2.465 51 V HA 0.552 4.672 4.120 -0.001 0.000 0.279 51 V C 0.069 175.903 176.094 -0.434 0.000 1.045 51 V CA -0.454 61.650 62.300 -0.328 0.000 0.938 51 V CB 0.972 32.673 31.823 -0.204 0.000 0.986 51 V HN 0.597 nan 8.190 nan 0.000 0.467 52 Y N 5.714 125.960 120.300 -0.091 0.000 2.352 52 Y HA 0.499 5.048 4.550 -0.001 0.000 0.326 52 Y C -1.359 174.477 175.900 -0.106 0.000 1.166 52 Y CA -2.215 55.846 58.100 -0.066 0.000 1.182 52 Y CB 0.797 39.250 38.460 -0.012 0.000 1.216 52 Y HN 0.487 nan 8.280 nan 0.000 0.474 56 E N 2.750 122.729 120.200 -0.369 0.000 2.197 56 E HA 0.652 5.001 4.350 -0.001 0.000 0.281 56 E C -1.024 175.323 176.600 -0.423 0.000 0.995 56 E CA -0.640 55.559 56.400 -0.335 0.000 0.808 56 E CB 2.589 32.172 29.700 -0.195 0.000 1.093 56 E HN 0.447 nan 8.360 nan 0.000 0.394 57 V N 4.933 124.525 119.914 -0.537 0.000 2.326 57 V HA 0.209 4.329 4.120 -0.001 0.000 0.281 57 V C -0.666 175.231 176.094 -0.328 0.000 1.015 57 V CA -0.716 61.250 62.300 -0.557 0.000 0.823 57 V CB 0.730 31.946 31.823 -1.012 0.000 1.009 57 V HN 0.496 nan 8.190 nan 0.000 0.436 58 L N 6.965 128.121 121.223 -0.113 0.000 2.275 58 L HA 0.722 5.062 4.340 -0.001 0.000 0.288 58 L C -0.375 176.621 176.870 0.210 0.000 1.046 58 L CA 0.307 55.179 54.840 0.054 0.000 0.805 58 L CB 1.011 43.082 42.059 0.021 0.000 1.193 58 L HN 0.830 nan 8.230 nan 0.000 0.426 59 W N 3.001 124.276 121.300 -0.041 0.000 2.937 59 W HA 0.355 5.015 4.660 -0.001 0.000 0.360 59 W C -0.904 175.546 176.519 -0.114 0.000 1.215 59 W CA -1.276 55.968 57.345 -0.168 0.000 1.183 59 W CB -0.085 29.334 29.460 -0.068 0.000 1.458 59 W HN 0.172 nan 8.180 nan 0.000 0.574 60 F N 1.997 121.842 119.950 -0.175 0.000 2.558 60 F HA 0.421 4.948 4.527 -0.001 0.000 0.298 60 F C 1.678 177.141 175.800 -0.561 0.000 1.119 60 F CA 1.124 58.934 58.000 -0.316 0.000 1.451 60 F CB -0.742 38.081 39.000 -0.295 0.000 1.091 60 F HN 0.785 nan 8.300 nan 0.000 0.563 61 G N 0.791 108.904 108.800 -1.145 0.000 2.885 61 G HA2 0.022 3.981 3.960 -0.001 0.000 0.685 61 G HA3 0.022 3.981 3.960 -0.001 0.000 0.685 61 G C -0.813 173.418 174.900 -1.115 0.000 1.216 61 G CA -1.208 43.162 45.100 -1.217 0.000 0.790 61 G HN 0.043 nan 8.290 nan 0.000 0.631 62 R N 0.504 120.333 120.500 -1.118 0.000 2.912 62 R HA 0.522 4.862 4.340 -0.001 0.000 0.262 62 R C 0.697 176.879 176.300 -0.197 0.000 1.057 62 R CA -0.556 55.262 56.100 -0.469 0.000 0.981 62 R CB 1.423 31.539 30.300 -0.305 0.000 1.201 62 R HN 0.972 nan 8.270 nan 0.000 0.484 63 E N 0.674 120.812 120.200 -0.103 0.000 2.422 63 E HA -0.120 4.229 4.350 -0.001 0.000 0.260 63 E C 0.411 176.997 176.600 -0.024 0.000 1.108 63 E CA -0.143 56.225 56.400 -0.053 0.000 0.943 63 E CB 0.619 30.297 29.700 -0.037 0.000 0.961 63 E HN 0.410 nan 8.360 nan 0.000 0.443 64 Q N 1.189 120.977 119.800 -0.020 0.000 2.112 64 Q HA -0.304 4.036 4.340 -0.001 0.000 0.206 64 Q C 2.152 178.143 176.000 -0.016 0.000 0.987 64 Q CA 2.597 58.388 55.803 -0.019 0.000 0.858 64 Q CB -0.160 28.571 28.738 -0.012 0.000 0.905 64 Q HN 0.777 nan 8.270 nan 0.000 0.420 65 Q N -1.448 118.350 119.800 -0.005 0.000 2.119 65 Q HA -0.112 4.228 4.340 -0.001 0.000 0.201 65 Q C 1.744 177.754 176.000 0.017 0.000 0.972 65 Q CA 1.885 57.691 55.803 0.005 0.000 0.847 65 Q CB -0.050 28.692 28.738 0.007 0.000 0.903 65 Q HN 0.446 nan 8.270 nan 0.000 0.433 66 T N 0.328 114.898 114.554 0.028 0.000 2.777 66 T HA -0.208 4.142 4.350 -0.001 0.000 0.266 66 T C 1.579 176.326 174.700 0.077 0.000 1.040 66 T CA 1.391 63.531 62.100 0.066 0.000 1.141 66 T CB -0.211 68.704 68.868 0.079 0.000 0.868 66 T HN 0.413 nan 8.240 nan 0.000 0.444 67 Q N 0.679 120.499 119.800 0.033 0.000 2.096 67 Q HA -0.206 4.133 4.340 -0.001 0.000 0.204 67 Q C 1.665 177.561 176.000 -0.174 0.000 0.982 67 Q CA 1.778 57.464 55.803 -0.196 0.000 0.850 67 Q CB -0.115 28.427 28.738 -0.327 0.000 0.901 67 Q HN 0.422 nan 8.270 nan 0.000 0.422 68 D N 0.099 120.460 120.400 -0.065 0.000 2.144 68 D HA -0.176 4.463 4.640 -0.001 0.000 0.199 68 D C 1.983 178.306 176.300 0.039 0.000 0.984 68 D CA 1.037 55.035 54.000 -0.003 0.000 0.834 68 D CB -0.178 40.625 40.800 0.006 0.000 0.955 68 D HN 0.392 nan 8.370 nan 0.000 0.465 69 Q N 0.008 119.836 119.800 0.046 0.000 2.119 69 Q HA -0.047 4.292 4.340 -0.001 0.000 0.201 69 Q C 2.565 178.619 176.000 0.091 0.000 0.972 69 Q CA 0.561 56.403 55.803 0.064 0.000 0.847 69 Q CB 0.031 28.808 28.738 0.066 0.000 0.903 69 Q HN 0.403 nan 8.270 nan 0.000 0.433 70 I N 0.713 121.354 120.570 0.119 0.000 2.202 70 I HA -0.246 3.923 4.170 -0.001 0.000 0.242 70 I C 2.455 178.680 176.117 0.180 0.000 1.091 70 I CA 1.014 62.416 61.300 0.169 0.000 1.368 70 I CB -0.422 37.716 38.000 0.229 0.000 1.058 70 I HN 0.069 nan 8.210 nan 0.000 0.410 71 A N 0.054 123.010 122.820 0.227 0.000 1.940 71 A HA -0.230 4.090 4.320 -0.001 0.000 0.219 71 A C 2.291 179.933 177.584 0.097 0.000 1.176 71 A CA 1.447 53.597 52.037 0.190 0.000 0.631 71 A CB -0.456 18.685 19.000 0.235 0.000 0.814 71 A HN 0.436 nan 8.150 nan 0.000 0.446 72 Q N -0.508 119.342 119.800 0.083 0.000 2.123 72 Q HA -0.070 4.269 4.340 -0.001 0.000 0.199 72 Q C 2.306 178.338 176.000 0.052 0.000 0.966 72 Q CA 1.415 57.253 55.803 0.058 0.000 0.845 72 Q CB -0.426 28.341 28.738 0.048 0.000 0.907 72 Q HN 0.518 nan 8.270 nan 0.000 0.439 73 V N 1.383 121.334 119.914 0.062 0.000 2.295 73 V HA -0.256 3.864 4.120 -0.001 0.000 0.246 73 V C 2.315 178.441 176.094 0.054 0.000 1.049 73 V CA 1.504 63.837 62.300 0.055 0.000 1.024 73 V CB -0.497 31.365 31.823 0.064 0.000 0.648 73 V HN 0.269 nan 8.190 nan 0.000 0.447 74 I N -0.149 120.458 120.570 0.061 0.000 2.179 74 I HA -0.243 3.927 4.170 -0.001 0.000 0.242 74 I C 2.548 178.696 176.117 0.052 0.000 1.088 74 I CA 1.911 63.248 61.300 0.062 0.000 1.357 74 I CB -0.664 37.353 38.000 0.028 0.000 1.051 74 I HN 0.326 nan 8.210 nan 0.000 0.409 75 T N 0.122 114.700 114.554 0.039 0.000 2.708 75 T HA -0.182 4.168 4.350 -0.001 0.000 0.266 75 T C 1.513 176.229 174.700 0.026 0.000 1.037 75 T CA 1.643 63.761 62.100 0.031 0.000 1.146 75 T CB -0.331 68.554 68.868 0.029 0.000 0.865 75 T HN 0.301 nan 8.240 nan 0.000 0.435 76 D N 1.217 121.633 120.400 0.026 0.000 2.117 76 D HA -0.080 4.559 4.640 -0.001 0.000 0.197 76 D C 2.453 178.762 176.300 0.014 0.000 0.987 76 D CA 0.999 55.010 54.000 0.018 0.000 0.829 76 D CB -0.317 40.495 40.800 0.019 0.000 0.961 76 D HN 0.462 nan 8.370 nan 0.000 0.460 77 Q N -0.036 119.776 119.800 0.021 0.000 2.084 77 Q HA -0.075 4.264 4.340 -0.001 0.000 0.202 77 Q C 2.544 178.551 176.000 0.012 0.000 0.978 77 Q CA 0.667 56.478 55.803 0.013 0.000 0.844 77 Q CB -0.057 28.692 28.738 0.019 0.000 0.898 77 Q HN 0.356 nan 8.270 nan 0.000 0.426 78 I N 0.608 121.196 120.570 0.030 0.000 2.286 78 I HA -0.287 3.883 4.170 -0.001 0.000 0.248 78 I C 2.430 178.551 176.117 0.006 0.000 1.115 78 I CA 1.089 62.405 61.300 0.028 0.000 1.392 78 I CB -0.169 37.864 38.000 0.055 0.000 1.065 78 I HN 0.141 nan 8.210 nan 0.000 0.418 79 R N 0.208 120.709 120.500 0.002 0.000 2.096 79 R HA -0.208 4.131 4.340 -0.001 0.000 0.235 79 R C 2.193 178.484 176.300 -0.015 0.000 1.127 79 R CA 1.273 57.366 56.100 -0.012 0.000 0.968 79 R CB -0.469 29.823 30.300 -0.013 0.000 0.861 79 R HN 0.510 nan 8.270 nan 0.000 0.440 80 Q N 0.347 120.140 119.800 -0.011 0.000 2.226 80 Q HA -0.077 4.263 4.340 -0.001 0.000 0.204 80 Q C 1.949 177.938 176.000 -0.018 0.000 0.975 80 Q CA 1.102 56.897 55.803 -0.014 0.000 0.866 80 Q CB 0.106 28.836 28.738 -0.014 0.000 0.915 80 Q HN 0.346 nan 8.270 nan 0.000 0.440 81 L N -1.241 119.971 121.223 -0.018 0.000 2.408 81 L HA 0.046 4.385 4.340 -0.001 0.000 0.215 81 L C 1.650 178.507 176.870 -0.020 0.000 1.081 81 L CA 0.372 55.199 54.840 -0.021 0.000 0.840 81 L CB 0.242 42.285 42.059 -0.027 0.000 1.002 81 L HN 0.149 nan 8.230 nan 0.000 0.468 82 L N -0.957 120.254 121.223 -0.020 0.000 2.701 82 L HA 0.439 4.779 4.340 -0.001 0.000 0.238 82 L C 0.286 177.138 176.870 -0.030 0.000 1.106 82 L CA 0.038 54.865 54.840 -0.022 0.000 0.898 82 L CB 0.919 42.968 42.059 -0.016 0.000 1.188 82 L HN 0.281 nan 8.230 nan 0.000 0.508 83 G N -0.736 108.045 108.800 -0.032 0.000 2.653 83 G HA2 0.076 4.036 3.960 -0.001 0.000 0.656 83 G HA3 0.076 4.036 3.960 -0.001 0.000 0.656 83 G C 0.085 174.954 174.900 -0.052 0.000 1.419 83 G CA -0.398 44.677 45.100 -0.042 0.000 0.862 83 G HN -0.013 nan 8.290 nan 0.000 0.639 84 A N 0.277 123.070 122.820 -0.045 0.000 2.239 84 A HA 0.398 4.718 4.320 -0.001 0.000 0.209 84 A C 1.373 178.920 177.584 -0.063 0.000 1.171 84 A CA 2.053 54.066 52.037 -0.041 0.000 0.768 84 A CB 0.004 18.989 19.000 -0.025 0.000 0.790 84 A HN 0.615 nan 8.150 nan 0.000 0.478 85 D N -1.600 118.733 120.400 -0.111 0.000 2.516 85 D HA 0.096 4.735 4.640 -0.001 0.000 0.241 85 D C 0.528 176.550 176.300 -0.465 0.000 1.246 85 D CA 0.549 54.433 54.000 -0.193 0.000 0.808 85 D CB 0.424 41.156 40.800 -0.113 0.000 1.147 85 D HN 0.344 nan 8.370 nan 0.000 0.527 86 S N -0.314 115.201 115.700 -0.309 0.000 2.572 86 S HA 0.027 4.497 4.470 -0.001 0.000 0.267 86 S C 0.225 174.577 174.600 -0.412 0.000 1.361 86 S CA 0.043 58.067 58.200 -0.294 0.000 1.009 86 S CB 0.492 63.641 63.200 -0.085 0.000 0.888 86 S HN 0.165 nan 8.310 nan 0.000 0.553 87 H N 0.909 120.004 119.070 0.042 0.000 2.340 87 H HA 0.381 4.936 4.556 -0.001 0.000 0.233 87 H C -0.517 174.765 175.328 -0.077 0.000 1.435 87 H CA -0.729 55.245 56.048 -0.124 0.000 1.389 87 H CB 0.052 29.523 29.762 -0.484 0.000 1.491 87 H HN 0.485 nan 8.280 nan 0.000 0.518 88 L N 1.951 123.212 121.223 0.064 0.000 2.453 88 L HA 0.369 4.709 4.340 -0.001 0.000 0.272 88 L C 0.204 177.081 176.870 0.011 0.000 1.182 88 L CA -0.145 54.721 54.840 0.044 0.000 0.858 88 L CB 0.450 42.526 42.059 0.028 0.000 1.120 88 L HN 0.424 nan 8.230 nan 0.000 0.474 89 A N 5.337 128.155 122.820 -0.003 0.000 2.301 89 A HA 0.691 5.010 4.320 -0.001 0.000 0.312 89 A C -0.946 176.593 177.584 -0.075 0.000 1.182 89 A CA -0.541 51.477 52.037 -0.032 0.000 0.826 89 A CB 0.918 19.902 19.000 -0.026 0.000 1.134 89 A HN 0.547 nan 8.150 nan 0.000 0.501 90 V N 3.066 122.924 119.914 -0.094 0.000 2.444 90 V HA 0.527 4.646 4.120 -0.001 0.000 0.294 90 V C -0.488 175.475 176.094 -0.220 0.000 1.022 90 V CA -0.575 61.599 62.300 -0.211 0.000 0.850 90 V CB 1.339 33.044 31.823 -0.198 0.000 0.992 90 V HN 0.769 nan 8.190 nan 0.000 0.426 91 V N 6.247 125.962 119.914 -0.331 0.000 2.540 91 V HA 0.653 4.773 4.120 -0.001 0.000 0.302 91 V C -1.181 174.684 176.094 -0.383 0.000 1.035 91 V CA -0.427 61.747 62.300 -0.210 0.000 0.873 91 V CB 1.718 33.479 31.823 -0.103 0.000 0.992 91 V HN 0.666 nan 8.190 nan 0.000 0.428 92 F N 6.658 126.522 119.950 -0.143 0.000 2.420 92 F HA 0.623 5.150 4.527 -0.001 0.000 0.342 92 F C 0.271 176.054 175.800 -0.028 0.000 1.113 92 F CA -0.456 57.420 58.000 -0.207 0.000 1.059 92 F CB 1.558 40.420 39.000 -0.230 0.000 1.128 92 F HN 0.269 nan 8.300 nan 0.000 0.475 93 I N 5.750 126.402 120.570 0.138 0.000 2.382 93 I HA 0.297 4.467 4.170 -0.001 0.000 0.286 93 I C -2.342 173.961 176.117 0.309 0.000 1.002 93 I CA -2.237 59.168 61.300 0.176 0.000 1.135 93 I CB 1.759 39.805 38.000 0.078 0.000 1.288 93 I HN 0.296 nan 8.210 nan 0.000 0.448 94 P HA 0.262 nan 4.420 nan 0.000 0.281 94 P C -0.996 176.435 177.300 0.218 0.000 1.252 94 P CA -0.143 63.136 63.100 0.298 0.000 0.778 94 P CB 1.133 32.955 31.700 0.203 0.000 0.895 95 L N 2.968 124.336 121.223 0.242 0.000 2.325 95 L HA 0.348 4.687 4.340 -0.001 0.000 0.278 95 L C 0.942 177.987 176.870 0.293 0.000 1.023 95 L CA -0.951 54.041 54.840 0.254 0.000 0.811 95 L CB 1.316 43.543 42.059 0.280 0.000 1.249 95 L HN 0.244 nan 8.230 nan 0.000 0.431 96 Q N 2.096 122.022 119.800 0.210 0.000 2.286 96 Q HA 0.194 4.533 4.340 -0.001 0.000 0.257 96 Q C 0.717 176.772 176.000 0.091 0.000 0.941 96 Q CA -0.107 55.762 55.803 0.111 0.000 0.912 96 Q CB 1.688 30.460 28.738 0.058 0.000 1.192 96 Q HN 0.535 nan 8.270 nan 0.000 0.410 97 R N 0.519 120.917 120.500 -0.170 0.000 2.105 97 R HA -0.141 4.199 4.340 -0.001 0.000 0.239 97 R C 1.990 178.245 176.300 -0.075 0.000 1.135 97 R CA 2.038 57.907 56.100 -0.384 0.000 0.967 97 R CB -0.245 29.752 30.300 -0.505 0.000 0.861 97 R HN 0.735 nan 8.270 nan 0.000 0.442 98 T N -2.454 112.035 114.554 -0.109 0.000 3.113 98 T HA 0.088 4.437 4.350 -0.001 0.000 0.263 98 T C 1.426 175.952 174.700 -0.290 0.000 1.143 98 T CA 0.883 62.806 62.100 -0.295 0.000 1.090 98 T CB 0.288 68.962 68.868 -0.324 0.000 0.922 98 T HN 0.209 nan 8.240 nan 0.000 0.521 99 A N -0.321 122.480 122.820 -0.030 0.000 2.430 99 A HA 0.452 4.772 4.320 -0.001 0.000 0.243 99 A C -0.003 177.748 177.584 0.278 0.000 1.254 99 A CA -0.630 51.497 52.037 0.150 0.000 0.914 99 A CB -0.172 18.919 19.000 0.152 0.000 0.998 99 A HN 0.641 nan 8.150 nan 0.000 0.515 100 Y N -0.027 120.304 120.300 0.052 0.000 2.328 100 Y HA 0.571 5.120 4.550 -0.001 0.000 0.333 100 Y C -1.267 174.717 175.900 0.140 0.000 0.958 100 Y CA -0.919 57.284 58.100 0.171 0.000 1.167 100 Y CB 0.752 39.341 38.460 0.215 0.000 1.151 100 Y HN 0.254 nan 8.280 nan 0.000 0.470 101 Y N 5.968 126.426 120.300 0.263 0.000 2.377 101 Y HA 0.544 5.094 4.550 -0.001 0.000 0.339 101 Y C -1.096 174.987 175.900 0.304 0.000 1.011 101 Y CA -1.091 57.208 58.100 0.332 0.000 1.093 101 Y CB 1.715 40.285 38.460 0.183 0.000 1.201 101 Y HN 0.470 nan 8.280 nan 0.000 0.455 102 L N 4.239 125.784 121.223 0.536 0.000 2.349 102 L HA 0.457 4.797 4.340 -0.001 0.000 0.278 102 L C -0.510 176.529 176.870 0.281 0.000 0.996 102 L CA -0.634 54.457 54.840 0.419 0.000 0.825 102 L CB 1.086 43.485 42.059 0.567 0.000 1.243 102 L HN 0.740 nan 8.230 nan 0.000 0.412 103 D N 4.148 124.668 120.400 0.200 0.000 2.811 103 D HA -0.206 4.433 4.640 -0.001 0.000 0.231 103 D C 1.090 177.480 176.300 0.151 0.000 1.157 103 D CA 1.509 55.595 54.000 0.143 0.000 0.716 103 D CB -1.249 39.621 40.800 0.116 0.000 1.077 103 D HN 1.197 nan 8.370 nan 0.000 0.428 104 G N -0.918 108.003 108.800 0.202 0.000 2.157 104 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.248 104 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.248 104 G C 0.104 175.201 174.900 0.328 0.000 0.979 104 G CA 0.632 45.856 45.100 0.208 0.000 0.650 104 G HN 0.611 nan 8.290 nan 0.000 0.529 105 Q N 0.314 120.312 119.800 0.330 0.000 2.356 105 Q HA 0.616 4.955 4.340 -0.001 0.000 0.270 105 Q C 0.154 176.232 176.000 0.131 0.000 1.058 105 Q CA -0.817 55.109 55.803 0.206 0.000 0.802 105 Q CB 1.027 29.787 28.738 0.037 0.000 1.303 105 Q HN 0.742 nan 8.270 nan 0.000 0.444 106 H N 0.830 119.842 119.070 -0.096 0.000 2.509 106 H HA 0.555 5.110 4.556 -0.001 0.000 0.359 106 H C -0.699 174.648 175.328 0.031 0.000 1.253 106 H CA -0.581 55.308 56.048 -0.265 0.000 1.373 106 H CB 0.435 29.755 29.762 -0.737 0.000 1.555 106 H HN 0.389 nan 8.280 nan 0.000 0.586 107 F N 0.000 120.004 119.950 0.090 0.000 2.286 107 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 107 F CA 0.000 58.037 58.000 0.062 0.000 1.383 107 F CB 0.000 38.957 39.000 -0.071 0.000 1.145 107 F HN 0.000 nan 8.300 nan 0.000 0.574