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 2je0_1_F DATA FIRST_RESID 1 DATA SEQUENCE MEMGRRIHLE LRNRTPSDVK ELVLDNSRSN EGKLEGLTDE FEELEFLSTI DATA SEQUENCE NVGLTSIANL PKLNKLKKLE LSDNRVSGGL EVLAEKCPNL THLNLSGNKI DATA SEQUENCE KDLSTIEPLK KLENLKSLDL FNCEVTNLND YRENVFKLLP QLTYLDGYD 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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 E N 2.176 122.378 120.200 0.003 0.000 2.392 2 E HA 0.121 4.469 4.350 -0.002 0.000 0.264 2 E C 0.484 177.085 176.600 0.002 0.000 1.024 2 E CA -0.035 56.366 56.400 0.001 0.000 0.903 2 E CB 1.286 30.986 29.700 0.001 0.000 0.963 2 E HN 0.874 nan 8.360 nan 0.000 0.432 3 M N 4.543 124.141 119.600 -0.003 0.000 2.108 3 M HA -0.102 4.376 4.480 -0.002 0.000 0.261 3 M C 1.609 177.912 176.300 0.005 0.000 1.066 3 M CA 2.512 57.808 55.300 -0.008 0.000 1.107 3 M CB -0.310 32.279 32.600 -0.018 0.000 1.356 3 M HN 0.672 nan 8.290 nan 0.000 0.406 4 G N 0.180 108.988 108.800 0.012 0.000 2.418 4 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.217 4 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.217 4 G C 1.694 176.625 174.900 0.051 0.000 1.158 4 G CA 0.590 45.708 45.100 0.030 0.000 0.771 4 G HN 0.397 nan 8.290 nan 0.000 0.545 5 R N 0.401 120.922 120.500 0.036 0.000 2.081 5 R HA -0.061 4.278 4.340 -0.002 0.000 0.235 5 R C 2.627 178.975 176.300 0.079 0.000 1.131 5 R CA 1.568 57.699 56.100 0.052 0.000 0.960 5 R CB -0.262 30.054 30.300 0.027 0.000 0.856 5 R HN 0.311 nan 8.270 nan 0.000 0.436 6 R N 0.832 121.360 120.500 0.046 0.000 2.092 6 R HA -0.007 4.332 4.340 -0.002 0.000 0.231 6 R C 2.228 178.552 176.300 0.040 0.000 1.119 6 R CA 1.277 57.397 56.100 0.033 0.000 0.970 6 R CB -0.542 29.762 30.300 0.005 0.000 0.864 6 R HN 0.246 nan 8.270 nan 0.000 0.440 7 I N -0.090 120.510 120.570 0.050 0.000 2.163 7 I HA -0.341 3.828 4.170 -0.002 0.000 0.243 7 I C 2.481 178.675 176.117 0.128 0.000 1.085 7 I CA 1.808 63.151 61.300 0.072 0.000 1.347 7 I CB -0.647 37.404 38.000 0.085 0.000 1.044 7 I HN 0.405 nan 8.210 nan 0.000 0.408 8 H N 1.350 120.450 119.070 0.050 0.000 2.353 8 H HA -0.137 4.418 4.556 -0.002 0.000 0.300 8 H C 2.405 177.752 175.328 0.033 0.000 1.090 8 H CA 1.561 57.636 56.048 0.045 0.000 1.327 8 H CB 0.124 29.905 29.762 0.031 0.000 1.383 8 H HN 0.258 nan 8.280 nan 0.000 0.508 9 L N 0.691 121.951 121.223 0.063 0.000 2.017 9 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 9 L C 2.637 179.490 176.870 -0.029 0.000 1.073 9 L CA 1.284 56.125 54.840 0.002 0.000 0.745 9 L CB -0.468 41.611 42.059 0.033 0.000 0.894 9 L HN 0.310 nan 8.230 nan 0.000 0.432 10 E N -0.078 120.119 120.200 -0.005 0.000 2.153 10 E HA -0.200 4.149 4.350 -0.002 0.000 0.194 10 E C 2.145 178.741 176.600 -0.006 0.000 0.988 10 E CA 0.888 57.285 56.400 -0.006 0.000 0.811 10 E CB -0.156 29.541 29.700 -0.004 0.000 0.746 10 E HN 0.274 nan 8.360 nan 0.000 0.466 11 L N 0.581 121.795 121.223 -0.015 0.000 2.275 11 L HA -0.039 4.300 4.340 -0.002 0.000 0.215 11 L C 0.618 177.450 176.870 -0.063 0.000 1.119 11 L CA 0.897 55.727 54.840 -0.016 0.000 0.790 11 L CB -0.401 41.644 42.059 -0.023 0.000 0.919 11 L HN 0.063 nan 8.230 nan 0.000 0.443 12 R N 0.548 120.989 120.500 -0.098 0.000 3.322 12 R HA -0.274 4.065 4.340 -0.002 0.000 0.253 12 R C 0.136 176.384 176.300 -0.086 0.000 0.987 12 R CA 0.549 56.599 56.100 -0.083 0.000 0.666 12 R CB -2.001 28.275 30.300 -0.040 0.000 1.072 12 R HN 0.450 nan 8.270 nan 0.000 0.447 13 N N -1.916 116.701 118.700 -0.138 0.000 2.828 13 N HA -0.185 4.554 4.740 -0.002 0.000 0.248 13 N C -0.406 175.065 175.510 -0.065 0.000 1.044 13 N CA 1.796 54.785 53.050 -0.101 0.000 0.851 13 N CB -0.555 37.895 38.487 -0.062 0.000 1.136 13 N HN 0.485 nan 8.380 nan 0.000 0.572 14 R N 0.697 121.161 120.500 -0.061 0.000 2.500 14 R HA 0.384 4.723 4.340 -0.002 0.000 0.275 14 R C 0.418 176.680 176.300 -0.062 0.000 1.051 14 R CA -0.189 55.884 56.100 -0.045 0.000 1.088 14 R CB 0.532 30.817 30.300 -0.025 0.000 1.063 14 R HN -0.010 nan 8.270 nan 0.000 0.511 15 T N 3.303 117.816 114.554 -0.068 0.000 2.930 15 T HA 0.030 4.379 4.350 -0.002 0.000 0.306 15 T C -1.699 172.896 174.700 -0.175 0.000 1.045 15 T CA -1.188 60.849 62.100 -0.106 0.000 1.134 15 T CB 0.717 69.530 68.868 -0.092 0.000 0.961 15 T HN 0.386 nan 8.240 nan 0.000 0.545 16 P HA -0.144 nan 4.420 nan 0.000 0.216 16 P C 1.660 178.678 177.300 -0.469 0.000 1.150 16 P CA 1.011 63.684 63.100 -0.712 0.000 0.843 16 P CB -0.095 30.859 31.700 -1.244 0.000 0.787 17 S N -2.037 113.498 115.700 -0.275 0.000 2.595 17 S HA -0.082 4.387 4.470 -0.002 0.000 0.235 17 S C 1.325 175.892 174.600 -0.055 0.000 0.974 17 S CA 0.902 59.023 58.200 -0.131 0.000 0.942 17 S CB -0.814 62.330 63.200 -0.093 0.000 0.766 17 S HN 0.067 nan 8.310 nan 0.000 0.536 18 D N 1.018 121.386 120.400 -0.054 0.000 2.354 18 D HA 0.200 4.839 4.640 -0.002 0.000 0.209 18 D C -0.041 176.273 176.300 0.023 0.000 1.015 18 D CA 0.177 54.169 54.000 -0.013 0.000 0.867 18 D CB 0.508 41.296 40.800 -0.020 0.000 0.933 18 D HN 0.284 nan 8.370 nan 0.000 0.520 19 V N 1.274 121.221 119.914 0.055 0.000 2.439 19 V HA 0.229 4.348 4.120 -0.002 0.000 0.282 19 V C 1.215 177.388 176.094 0.132 0.000 1.039 19 V CA -0.356 62.012 62.300 0.112 0.000 0.913 19 V CB 2.275 34.218 31.823 0.202 0.000 0.983 19 V HN -0.138 nan 8.190 nan 0.000 0.460 20 K N 2.094 122.556 120.400 0.103 0.000 2.367 20 K HA 0.311 4.630 4.320 -0.002 0.000 0.195 20 K C 0.018 176.689 176.600 0.119 0.000 1.060 20 K CA 0.226 56.574 56.287 0.102 0.000 1.022 20 K CB 0.927 33.475 32.500 0.080 0.000 0.894 20 K HN 0.701 nan 8.250 nan 0.000 0.540 21 E N 1.009 121.274 120.200 0.108 0.000 2.275 21 E HA 0.382 4.731 4.350 -0.002 0.000 0.270 21 E C -1.565 175.032 176.600 -0.005 0.000 0.882 21 E CA -0.410 56.054 56.400 0.107 0.000 0.758 21 E CB 2.613 32.439 29.700 0.211 0.000 1.195 21 E HN -0.096 nan 8.360 nan 0.000 0.419 22 L N 3.441 124.566 121.223 -0.163 0.000 2.441 22 L HA 0.477 4.816 4.340 -0.002 0.000 0.270 22 L C -1.509 175.173 176.870 -0.312 0.000 0.973 22 L CA -0.848 53.872 54.840 -0.199 0.000 0.842 22 L CB 1.836 43.748 42.059 -0.246 0.000 1.239 22 L HN 0.371 nan 8.230 nan 0.000 0.406 23 V N 6.354 126.145 119.914 -0.205 0.000 2.350 23 V HA 0.322 4.441 4.120 -0.002 0.000 0.285 23 V C 0.551 176.569 176.094 -0.126 0.000 1.014 23 V CA -0.217 61.966 62.300 -0.196 0.000 0.831 23 V CB 1.707 33.464 31.823 -0.109 0.000 1.000 23 V HN 0.663 nan 8.190 nan 0.000 0.433 24 L N 2.231 123.374 121.223 -0.133 0.000 2.959 24 L HA 0.370 4.709 4.340 -0.002 0.000 0.259 24 L C 0.085 176.917 176.870 -0.064 0.000 1.185 24 L CA -0.447 54.339 54.840 -0.089 0.000 0.998 24 L CB 0.125 42.124 42.059 -0.100 0.000 1.337 24 L HN 0.505 nan 8.230 nan 0.000 0.555 25 D N 1.699 122.063 120.400 -0.060 0.000 2.629 25 D HA -0.086 4.553 4.640 -0.002 0.000 0.228 25 D C 0.718 177.003 176.300 -0.025 0.000 1.127 25 D CA 0.827 54.805 54.000 -0.037 0.000 0.855 25 D CB 0.175 40.961 40.800 -0.023 0.000 1.180 25 D HN 0.257 nan 8.370 nan 0.000 0.484 26 N N -1.286 117.402 118.700 -0.019 0.000 2.900 26 N HA -0.226 4.513 4.740 -0.002 0.000 0.240 26 N C -0.235 175.267 175.510 -0.013 0.000 0.953 26 N CA 0.983 54.025 53.050 -0.013 0.000 0.950 26 N CB -0.837 37.644 38.487 -0.009 0.000 1.102 26 N HN 0.511 nan 8.380 nan 0.000 0.593 27 S N 0.133 115.823 115.700 -0.018 0.000 2.624 27 S HA 0.343 4.811 4.470 -0.002 0.000 0.263 27 S C 0.270 174.861 174.600 -0.014 0.000 1.287 27 S CA -0.582 57.610 58.200 -0.015 0.000 0.990 27 S CB 1.803 64.992 63.200 -0.019 0.000 0.950 27 S HN 0.188 nan 8.310 nan 0.000 0.561 28 R N 1.403 121.897 120.500 -0.010 0.000 2.295 28 R HA 0.315 4.654 4.340 -0.002 0.000 0.324 28 R C 0.066 176.360 176.300 -0.011 0.000 0.968 28 R CA -0.216 55.878 56.100 -0.010 0.000 0.837 28 R CB 1.508 31.804 30.300 -0.006 0.000 1.133 28 R HN 0.978 nan 8.270 nan 0.000 0.450 29 S N 2.677 118.370 115.700 -0.013 0.000 2.589 29 S HA 0.043 4.511 4.470 -0.002 0.000 0.265 29 S C 0.503 175.098 174.600 -0.009 0.000 1.342 29 S CA -0.645 57.547 58.200 -0.014 0.000 1.005 29 S CB 0.800 63.990 63.200 -0.016 0.000 0.909 29 S HN 0.569 nan 8.310 nan 0.000 0.555 30 N N 1.607 120.302 118.700 -0.008 0.000 2.549 30 N HA -0.009 4.730 4.740 -0.002 0.000 0.267 30 N C -0.451 175.056 175.510 -0.005 0.000 1.182 30 N CA 0.272 53.319 53.050 -0.006 0.000 1.019 30 N CB -1.166 37.318 38.487 -0.004 0.000 1.380 30 N HN 0.794 nan 8.380 nan 0.000 0.505 31 E N 1.535 121.732 120.200 -0.005 0.000 2.269 31 E HA -0.259 4.090 4.350 -0.002 0.000 0.223 31 E C 0.727 177.325 176.600 -0.004 0.000 1.244 31 E CA 0.597 56.995 56.400 -0.004 0.000 0.713 31 E CB -1.443 28.256 29.700 -0.003 0.000 1.178 31 E HN 0.902 nan 8.360 nan 0.000 0.370 32 G N -0.301 108.496 108.800 -0.005 0.000 2.175 32 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.244 32 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.244 32 G C 0.193 175.088 174.900 -0.007 0.000 0.982 32 G CA 0.626 45.723 45.100 -0.006 0.000 0.641 32 G HN 0.272 nan 8.290 nan 0.000 0.527 33 K N -0.283 120.112 120.400 -0.007 0.000 2.281 33 K HA 0.724 5.043 4.320 -0.002 0.000 0.242 33 K C 0.604 177.197 176.600 -0.013 0.000 0.971 33 K CA -0.977 55.305 56.287 -0.009 0.000 0.834 33 K CB 1.438 33.935 32.500 -0.005 0.000 1.181 33 K HN 0.109 nan 8.250 nan 0.000 0.435 34 L N 1.807 123.020 121.223 -0.016 0.000 2.456 34 L HA 0.161 4.500 4.340 -0.002 0.000 0.272 34 L C 0.204 177.065 176.870 -0.015 0.000 1.189 34 L CA 0.499 55.324 54.840 -0.024 0.000 0.846 34 L CB 0.360 42.399 42.059 -0.033 0.000 1.111 34 L HN 0.649 nan 8.230 nan 0.000 0.475 35 E N 1.126 121.317 120.200 -0.016 0.000 2.290 35 E HA 0.403 4.751 4.350 -0.002 0.000 0.274 35 E C 0.294 176.898 176.600 0.007 0.000 0.889 35 E CA 0.108 56.507 56.400 -0.002 0.000 0.760 35 E CB 1.716 31.415 29.700 -0.002 0.000 1.206 35 E HN 0.729 nan 8.360 nan 0.000 0.419 36 G N 3.619 112.437 108.800 0.029 0.000 2.159 36 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.256 36 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.256 36 G C -0.083 174.880 174.900 0.106 0.000 0.977 36 G CA 0.308 45.448 45.100 0.066 0.000 0.652 36 G HN 0.438 nan 8.290 nan 0.000 0.531 37 L N 2.242 123.493 121.223 0.047 0.000 2.255 37 L HA 0.591 4.930 4.340 -0.002 0.000 0.289 37 L C 1.004 177.949 176.870 0.125 0.000 1.046 37 L CA 0.028 54.888 54.840 0.033 0.000 0.816 37 L CB 1.384 43.377 42.059 -0.111 0.000 1.197 37 L HN 0.387 nan 8.230 nan 0.000 0.427 38 T N -2.807 111.914 114.554 0.279 0.000 2.927 38 T HA 0.264 4.613 4.350 -0.002 0.000 0.286 38 T C 0.451 175.284 174.700 0.223 0.000 1.040 38 T CA -0.793 61.422 62.100 0.192 0.000 1.010 38 T CB 1.505 70.454 68.868 0.135 0.000 1.177 38 T HN 0.542 nan 8.240 nan 0.000 0.546 39 D N -0.686 119.788 120.400 0.124 0.000 2.338 39 D HA -0.023 4.616 4.640 -0.002 0.000 0.239 39 D C 1.132 177.476 176.300 0.074 0.000 1.095 39 D CA 0.023 54.087 54.000 0.105 0.000 0.888 39 D CB -0.164 40.674 40.800 0.063 0.000 0.899 39 D HN 0.577 nan 8.370 nan 0.000 0.525 40 E N -0.093 120.130 120.200 0.039 0.000 2.268 40 E HA -0.091 4.258 4.350 -0.002 0.000 0.195 40 E C 0.207 176.708 176.600 -0.165 0.000 0.995 40 E CA 0.313 56.656 56.400 -0.096 0.000 0.836 40 E CB -0.213 29.367 29.700 -0.200 0.000 0.763 40 E HN 0.418 nan 8.360 nan 0.000 0.491 41 F N 2.234 122.187 119.950 0.006 0.000 2.651 41 F HA 0.031 4.557 4.527 -0.002 0.000 0.369 41 F C 1.546 177.351 175.800 0.008 0.000 1.187 41 F CA 0.077 58.080 58.000 0.005 0.000 1.335 41 F CB -0.146 38.854 39.000 0.001 0.000 1.707 41 F HN 0.013 nan 8.300 nan 0.000 0.637 42 E N -0.743 119.510 120.200 0.090 0.000 2.478 42 E HA -0.067 4.282 4.350 -0.002 0.000 0.194 42 E C 0.892 177.534 176.600 0.069 0.000 1.045 42 E CA 0.522 56.964 56.400 0.069 0.000 0.868 42 E CB -0.006 29.712 29.700 0.029 0.000 0.885 42 E HN 0.600 nan 8.360 nan 0.000 0.505 43 E N 0.583 120.832 120.200 0.082 0.000 2.526 43 E HA 0.121 4.470 4.350 -0.002 0.000 0.208 43 E C -0.319 176.340 176.600 0.097 0.000 0.997 43 E CA -0.398 56.046 56.400 0.073 0.000 0.961 43 E CB 0.598 30.330 29.700 0.053 0.000 1.030 43 E HN 0.067 nan 8.360 nan 0.000 0.483 44 L N 1.638 122.941 121.223 0.133 0.000 2.418 44 L HA 0.033 4.372 4.340 -0.002 0.000 0.274 44 L C 0.620 177.548 176.870 0.096 0.000 1.135 44 L CA 0.926 55.843 54.840 0.128 0.000 0.870 44 L CB 0.484 42.627 42.059 0.139 0.000 1.154 44 L HN -0.015 nan 8.230 nan 0.000 0.462 45 E N 4.162 124.427 120.200 0.108 0.000 2.399 45 E HA 0.090 4.439 4.350 -0.002 0.000 0.205 45 E C -0.835 175.880 176.600 0.193 0.000 0.906 45 E CA 0.052 56.524 56.400 0.119 0.000 0.998 45 E CB 0.763 30.523 29.700 0.100 0.000 1.002 45 E HN 0.427 nan 8.360 nan 0.000 0.501 46 F N 1.845 121.792 119.950 -0.005 0.000 2.536 46 F HA 0.473 4.999 4.527 -0.003 0.000 0.322 46 F C -1.741 174.041 175.800 -0.030 0.000 1.144 46 F CA -1.722 56.267 58.000 -0.019 0.000 0.924 46 F CB 1.356 40.341 39.000 -0.026 0.000 1.181 46 F HN -0.223 nan 8.300 nan 0.000 0.438 47 L N 5.452 126.450 121.223 -0.376 0.000 2.376 47 L HA 0.662 5.001 4.340 -0.002 0.000 0.275 47 L C -1.199 175.344 176.870 -0.546 0.000 0.987 47 L CA -0.074 54.481 54.840 -0.475 0.000 0.828 47 L CB 1.812 43.727 42.059 -0.240 0.000 1.249 47 L HN 0.563 nan 8.230 nan 0.000 0.409 48 S N 2.332 117.657 115.700 -0.625 0.000 2.530 48 S HA 0.660 5.129 4.470 -0.002 0.000 0.322 48 S C -0.089 174.384 174.600 -0.213 0.000 1.085 48 S CA -0.004 57.972 58.200 -0.373 0.000 1.096 48 S CB 0.540 63.505 63.200 -0.392 0.000 0.988 48 S HN 0.786 nan 8.310 nan 0.000 0.466 49 T N 3.212 117.692 114.554 -0.124 0.000 3.532 49 T HA 0.437 4.786 4.350 -0.002 0.000 0.241 49 T C 0.015 174.688 174.700 -0.046 0.000 1.238 49 T CA -0.471 61.577 62.100 -0.087 0.000 1.405 49 T CB -0.822 67.995 68.868 -0.084 0.000 0.971 49 T HN 0.518 nan 8.240 nan 0.000 0.640 50 I N 2.632 123.182 120.570 -0.034 0.000 2.496 50 I HA 0.199 4.368 4.170 -0.002 0.000 0.285 50 I C 1.203 177.314 176.117 -0.010 0.000 1.080 50 I CA -0.168 61.126 61.300 -0.009 0.000 1.404 50 I CB 0.356 38.360 38.000 0.006 0.000 1.403 50 I HN 0.722 nan 8.210 nan 0.000 0.539 51 N N 4.405 123.103 118.700 -0.004 0.000 2.727 51 N HA -0.152 4.587 4.740 -0.002 0.000 0.251 51 N C 0.340 175.845 175.510 -0.009 0.000 1.040 51 N CA 0.520 53.568 53.050 -0.004 0.000 0.712 51 N CB -0.089 38.397 38.487 -0.002 0.000 0.912 51 N HN 0.610 nan 8.380 nan 0.000 0.545 52 V N -2.166 117.741 119.914 -0.012 0.000 3.483 52 V HA 0.483 4.602 4.120 -0.002 0.000 0.301 52 V C 1.502 177.589 176.094 -0.011 0.000 1.389 52 V CA 0.978 63.269 62.300 -0.015 0.000 1.101 52 V CB 0.333 32.141 31.823 -0.025 0.000 0.971 52 V HN 0.543 nan 8.190 nan 0.000 0.434 53 G N 1.045 109.841 108.800 -0.007 0.000 2.221 53 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.265 53 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.265 53 G C -0.024 174.873 174.900 -0.006 0.000 1.041 53 G CA 0.491 45.588 45.100 -0.005 0.000 0.807 53 G HN 0.590 nan 8.290 nan 0.000 0.502 54 L N -0.535 120.684 121.223 -0.007 0.000 2.483 54 L HA 0.297 4.636 4.340 -0.002 0.000 0.276 54 L C 1.584 178.451 176.870 -0.004 0.000 1.213 54 L CA 1.206 56.041 54.840 -0.008 0.000 0.843 54 L CB 1.039 43.092 42.059 -0.010 0.000 1.107 54 L HN 0.254 nan 8.230 nan 0.000 0.487 55 T N -0.080 114.472 114.554 -0.004 0.000 2.969 55 T HA 0.076 4.424 4.350 -0.002 0.000 0.258 55 T C -0.081 174.618 174.700 -0.002 0.000 0.962 55 T CA 0.099 62.198 62.100 -0.002 0.000 0.903 55 T CB 0.309 69.176 68.868 -0.002 0.000 1.177 55 T HN 0.562 nan 8.240 nan 0.000 0.511 56 S N 0.641 116.339 115.700 -0.003 0.000 2.542 56 S HA 0.474 4.943 4.470 -0.002 0.000 0.276 56 S C -0.533 174.064 174.600 -0.005 0.000 1.148 56 S CA -0.781 57.418 58.200 -0.003 0.000 0.886 56 S CB 0.922 64.120 63.200 -0.002 0.000 1.109 56 S HN 0.353 nan 8.310 nan 0.000 0.458 57 I N 1.818 122.386 120.570 -0.003 0.000 3.927 57 I HA 0.510 4.678 4.170 -0.002 0.000 0.332 57 I C 1.380 177.496 176.117 -0.003 0.000 1.485 57 I CA -0.199 61.098 61.300 -0.005 0.000 1.131 57 I CB 0.052 38.050 38.000 -0.004 0.000 1.092 57 I HN 0.520 nan 8.210 nan 0.000 0.410 58 A N 3.019 125.838 122.820 -0.001 0.000 2.024 58 A HA -0.194 4.125 4.320 -0.002 0.000 0.220 58 A C 1.521 179.106 177.584 0.002 0.000 1.164 58 A CA 1.871 53.909 52.037 0.001 0.000 0.643 58 A CB -0.700 18.301 19.000 0.001 0.000 0.806 58 A HN 0.761 nan 8.150 nan 0.000 0.451 59 N N -0.012 118.688 118.700 0.000 0.000 2.546 59 N HA 0.174 4.913 4.740 -0.002 0.000 0.286 59 N C -0.468 175.042 175.510 0.001 0.000 1.259 59 N CA -0.246 52.805 53.050 0.003 0.000 0.939 59 N CB -0.299 38.190 38.487 0.003 0.000 1.243 59 N HN 0.373 nan 8.380 nan 0.000 0.511 60 L N 1.597 122.820 121.223 -0.000 0.000 2.410 60 L HA 0.297 4.636 4.340 -0.002 0.000 0.273 60 L C -1.869 175.007 176.870 0.010 0.000 1.152 60 L CA -1.049 53.789 54.840 -0.002 0.000 0.855 60 L CB 1.061 43.118 42.059 -0.003 0.000 1.129 60 L HN 0.112 nan 8.230 nan 0.000 0.463 61 P HA 0.102 nan 4.420 nan 0.000 0.276 61 P C -1.210 176.112 177.300 0.037 0.000 1.261 61 P CA -0.748 62.373 63.100 0.035 0.000 0.800 61 P CB 0.781 32.518 31.700 0.061 0.000 1.066 62 K N 0.941 121.366 120.400 0.042 0.000 2.412 62 K HA 0.218 4.536 4.320 -0.002 0.000 0.284 62 K C -0.522 176.111 176.600 0.055 0.000 1.046 62 K CA 0.204 56.515 56.287 0.041 0.000 0.999 62 K CB -0.648 31.874 32.500 0.036 0.000 0.941 62 K HN 0.369 nan 8.250 nan 0.000 0.474 63 L N 5.287 126.540 121.223 0.049 0.000 2.480 63 L HA 0.226 4.565 4.340 -0.002 0.000 0.253 63 L C 0.335 177.236 176.870 0.051 0.000 1.324 63 L CA -0.605 54.270 54.840 0.059 0.000 0.916 63 L CB 0.953 43.039 42.059 0.045 0.000 1.160 63 L HN 0.662 nan 8.230 nan 0.000 0.503 64 N N 0.766 119.497 118.700 0.050 0.000 2.459 64 N HA -0.054 4.685 4.740 -0.002 0.000 0.181 64 N C 1.092 176.630 175.510 0.046 0.000 1.046 64 N CA 1.061 54.136 53.050 0.043 0.000 0.904 64 N CB 0.339 38.848 38.487 0.037 0.000 0.964 64 N HN 0.482 nan 8.380 nan 0.000 0.444 65 K N 0.008 120.441 120.400 0.054 0.000 2.358 65 K HA 0.134 4.453 4.320 -0.002 0.000 0.197 65 K C -0.025 176.614 176.600 0.065 0.000 1.025 65 K CA -0.381 55.940 56.287 0.056 0.000 1.104 65 K CB 0.505 33.039 32.500 0.056 0.000 0.855 65 K HN -0.019 nan 8.250 nan 0.000 0.531 66 L N 1.718 122.980 121.223 0.065 0.000 2.462 66 L HA -0.034 4.305 4.340 -0.002 0.000 0.272 66 L C 0.758 177.677 176.870 0.082 0.000 1.166 66 L CA 0.920 55.803 54.840 0.072 0.000 0.880 66 L CB 0.522 42.614 42.059 0.055 0.000 1.142 66 L HN -0.050 nan 8.230 nan 0.000 0.473 67 K N 2.871 123.332 120.400 0.102 0.000 2.367 67 K HA 0.172 4.491 4.320 -0.002 0.000 0.198 67 K C -0.120 176.573 176.600 0.155 0.000 1.132 67 K CA 0.065 56.421 56.287 0.115 0.000 0.941 67 K CB 0.514 33.070 32.500 0.093 0.000 1.052 67 K HN 0.473 nan 8.250 nan 0.000 0.507 68 K N 1.702 122.206 120.400 0.173 0.000 2.463 68 K HA 0.312 4.631 4.320 -0.002 0.000 0.255 68 K C -1.639 175.119 176.600 0.263 0.000 0.942 68 K CA -0.404 56.019 56.287 0.226 0.000 0.814 68 K CB 1.190 33.779 32.500 0.149 0.000 1.122 68 K HN -0.056 nan 8.250 nan 0.000 0.425 69 L N 4.021 125.357 121.223 0.189 0.000 2.319 69 L HA 0.393 4.732 4.340 -0.002 0.000 0.281 69 L C -0.811 176.133 176.870 0.124 0.000 1.005 69 L CA -0.552 54.355 54.840 0.112 0.000 0.828 69 L CB 1.557 43.656 42.059 0.066 0.000 1.227 69 L HN 0.743 nan 8.230 nan 0.000 0.415 70 E N 6.263 126.522 120.200 0.098 0.000 2.055 70 E HA 0.258 4.606 4.350 -0.002 0.000 0.274 70 E C -0.130 176.492 176.600 0.037 0.000 0.949 70 E CA -0.225 56.236 56.400 0.103 0.000 0.775 70 E CB 1.491 31.274 29.700 0.138 0.000 1.097 70 E HN 0.625 nan 8.360 nan 0.000 0.404 71 L N 1.767 123.019 121.223 0.047 0.000 3.066 71 L HA 0.193 4.532 4.340 -0.002 0.000 0.265 71 L C 0.500 177.391 176.870 0.036 0.000 1.232 71 L CA -0.176 54.679 54.840 0.026 0.000 1.031 71 L CB 0.536 42.608 42.059 0.022 0.000 1.379 71 L HN 0.134 nan 8.230 nan 0.000 0.563 72 S N 0.533 116.264 115.700 0.051 0.000 2.566 72 S HA -0.017 4.452 4.470 -0.002 0.000 0.280 72 S C 0.398 175.019 174.600 0.035 0.000 1.343 72 S CA 0.017 58.251 58.200 0.057 0.000 1.036 72 S CB 0.269 63.508 63.200 0.066 0.000 0.866 72 S HN 0.426 nan 8.310 nan 0.000 0.526 73 D N 1.265 121.687 120.400 0.036 0.000 2.746 73 D HA -0.129 4.510 4.640 -0.002 0.000 0.236 73 D C -0.173 176.136 176.300 0.014 0.000 1.129 73 D CA 0.843 54.857 54.000 0.023 0.000 0.691 73 D CB -1.301 39.510 40.800 0.017 0.000 1.077 73 D HN 0.477 nan 8.370 nan 0.000 0.432 74 N N -0.332 118.377 118.700 0.015 0.000 3.201 74 N HA 0.428 5.166 4.740 -0.002 0.000 0.344 74 N C 0.508 176.023 175.510 0.009 0.000 1.465 74 N CA -0.634 52.421 53.050 0.008 0.000 0.731 74 N CB 0.928 39.417 38.487 0.004 0.000 1.677 74 N HN -0.053 nan 8.380 nan 0.000 0.631 75 R N 0.503 121.006 120.500 0.005 0.000 2.748 75 R HA 0.330 4.669 4.340 -0.002 0.000 0.395 75 R C -0.647 175.655 176.300 0.003 0.000 1.128 75 R CA -0.222 55.880 56.100 0.004 0.000 1.042 75 R CB 0.414 30.715 30.300 0.002 0.000 1.392 75 R HN 0.203 nan 8.270 nan 0.000 0.582 76 V N 1.697 121.614 119.914 0.005 0.000 2.585 76 V HA -0.029 4.090 4.120 -0.002 0.000 0.296 76 V C 1.221 177.317 176.094 0.004 0.000 1.035 76 V CA 0.688 62.990 62.300 0.004 0.000 1.084 76 V CB 1.437 33.264 31.823 0.006 0.000 0.953 76 V HN 0.454 nan 8.190 nan 0.000 0.483 77 S N 1.873 117.574 115.700 0.002 0.000 2.780 77 S HA 0.618 5.087 4.470 -0.002 0.000 0.248 77 S C 0.404 175.005 174.600 0.001 0.000 1.036 77 S CA 0.179 58.380 58.200 0.002 0.000 1.061 77 S CB 0.760 63.960 63.200 0.000 0.000 1.037 77 S HN 1.380 nan 8.310 nan 0.000 0.584 78 G N -0.156 108.645 108.800 0.002 0.000 2.336 78 G HA2 0.466 4.425 3.960 -0.002 0.000 0.286 78 G HA3 0.466 4.425 3.960 -0.002 0.000 0.286 78 G C 0.308 175.209 174.900 0.002 0.000 1.269 78 G CA -0.006 45.095 45.100 0.002 0.000 0.873 78 G HN 1.302 nan 8.290 nan 0.000 0.494 79 G N -0.971 107.830 108.800 0.002 0.000 2.225 79 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.267 79 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.267 79 G C 1.114 176.015 174.900 0.003 0.000 1.024 79 G CA 0.881 45.983 45.100 0.002 0.000 0.784 79 G HN 1.196 nan 8.290 nan 0.000 0.507 80 L N 0.459 121.684 121.223 0.003 0.000 2.551 80 L HA 0.016 4.355 4.340 -0.002 0.000 0.228 80 L C 2.721 179.593 176.870 0.004 0.000 1.153 80 L CA 1.206 56.048 54.840 0.003 0.000 0.851 80 L CB -0.262 41.798 42.059 0.002 0.000 0.959 80 L HN 0.609 nan 8.230 nan 0.000 0.451 81 E N 1.089 121.291 120.200 0.003 0.000 2.338 81 E HA -0.155 4.194 4.350 -0.002 0.000 0.197 81 E C 1.957 178.560 176.600 0.006 0.000 1.007 81 E CA 1.582 57.984 56.400 0.004 0.000 0.849 81 E CB -0.511 29.191 29.700 0.003 0.000 0.774 81 E HN 0.473 nan 8.360 nan 0.000 0.506 82 V N -0.809 119.109 119.914 0.006 0.000 2.626 82 V HA -0.151 3.968 4.120 -0.002 0.000 0.252 82 V C 2.400 178.500 176.094 0.009 0.000 1.067 82 V CA 0.895 63.199 62.300 0.007 0.000 1.081 82 V CB -0.748 31.078 31.823 0.006 0.000 0.686 82 V HN 0.143 nan 8.190 nan 0.000 0.468 83 L N 0.762 121.990 121.223 0.010 0.000 2.027 83 L HA -0.016 4.323 4.340 -0.002 0.000 0.206 83 L C 3.073 179.952 176.870 0.015 0.000 1.074 83 L CA 1.706 56.554 54.840 0.013 0.000 0.745 83 L CB -0.949 41.119 42.059 0.014 0.000 0.898 83 L HN 0.431 nan 8.230 nan 0.000 0.433 84 A N -0.006 122.821 122.820 0.012 0.000 2.019 84 A HA -0.200 4.119 4.320 -0.002 0.000 0.219 84 A C 2.103 179.695 177.584 0.014 0.000 1.164 84 A CA 1.558 53.602 52.037 0.012 0.000 0.644 84 A CB -0.337 18.668 19.000 0.009 0.000 0.805 84 A HN 0.506 nan 8.150 nan 0.000 0.449 85 E N -0.513 119.694 120.200 0.013 0.000 2.051 85 E HA -0.096 4.253 4.350 -0.002 0.000 0.189 85 E C 1.664 178.274 176.600 0.016 0.000 0.979 85 E CA 1.016 57.424 56.400 0.013 0.000 0.803 85 E CB -0.052 29.655 29.700 0.011 0.000 0.761 85 E HN 0.318 nan 8.360 nan 0.000 0.451 86 K N 0.059 120.469 120.400 0.017 0.000 2.276 86 K HA 0.102 4.421 4.320 -0.002 0.000 0.198 86 K C 0.990 177.604 176.600 0.024 0.000 1.052 86 K CA 0.504 56.803 56.287 0.020 0.000 0.984 86 K CB 0.811 33.322 32.500 0.017 0.000 0.836 86 K HN 0.249 nan 8.250 nan 0.000 0.490 87 C N 1.218 120.533 119.300 0.024 0.000 3.495 87 C HA 0.415 4.874 4.460 -0.002 0.000 0.201 87 C C -1.613 173.396 174.990 0.031 0.000 1.408 87 C CA -1.696 57.341 59.018 0.031 0.000 1.367 87 C CB 0.700 28.459 27.740 0.032 0.000 1.845 87 C HN 0.061 nan 8.230 nan 0.000 0.500 88 P HA -0.082 nan 4.420 nan 0.000 0.230 88 P C 0.768 178.086 177.300 0.030 0.000 1.158 88 P CA 1.346 64.462 63.100 0.026 0.000 0.769 88 P CB 0.169 31.882 31.700 0.023 0.000 0.807 89 N N -0.463 118.259 118.700 0.037 0.000 2.270 89 N HA 0.060 4.799 4.740 -0.002 0.000 0.198 89 N C 0.493 176.035 175.510 0.055 0.000 1.117 89 N CA -0.300 52.776 53.050 0.043 0.000 0.845 89 N CB -0.052 38.461 38.487 0.043 0.000 0.980 89 N HN 0.147 nan 8.380 nan 0.000 0.486 90 L N 1.877 123.133 121.223 0.056 0.000 2.578 90 L HA -0.059 4.279 4.340 -0.002 0.000 0.279 90 L C 1.657 178.570 176.870 0.073 0.000 1.227 90 L CA 0.913 55.795 54.840 0.071 0.000 0.900 90 L CB 0.627 42.721 42.059 0.060 0.000 1.144 90 L HN 0.164 nan 8.230 nan 0.000 0.496 91 T N -0.578 114.047 114.554 0.118 0.000 2.964 91 T HA 0.237 4.586 4.350 -0.002 0.000 0.249 91 T C 0.277 174.966 174.700 -0.020 0.000 1.000 91 T CA -0.028 62.123 62.100 0.086 0.000 0.992 91 T CB -0.061 68.904 68.868 0.162 0.000 1.087 91 T HN 0.536 nan 8.240 nan 0.000 0.489 92 H N 0.572 119.671 119.070 0.048 0.000 2.658 92 H HA 0.749 5.304 4.556 -0.001 0.000 0.337 92 H C -1.445 173.921 175.328 0.064 0.000 1.009 92 H CA -0.949 55.131 56.048 0.052 0.000 1.231 92 H CB 1.768 31.552 29.762 0.037 0.000 1.508 92 H HN 0.169 nan 8.280 nan 0.000 0.517 93 L N 2.998 124.300 121.223 0.132 0.000 2.381 93 L HA 0.499 4.838 4.340 -0.002 0.000 0.274 93 L C -1.046 175.889 176.870 0.109 0.000 0.988 93 L CA -0.532 54.371 54.840 0.106 0.000 0.824 93 L CB 1.523 43.618 42.059 0.059 0.000 1.263 93 L HN 0.578 nan 8.230 nan 0.000 0.410 94 N N 5.114 123.886 118.700 0.120 0.000 2.476 94 N HA 0.364 5.103 4.740 -0.002 0.000 0.257 94 N C -0.542 175.028 175.510 0.100 0.000 0.970 94 N CA -0.209 52.918 53.050 0.129 0.000 0.938 94 N CB 1.080 39.660 38.487 0.156 0.000 1.144 94 N HN 0.820 nan 8.380 nan 0.000 0.500 95 L N 1.395 122.671 121.223 0.089 0.000 3.014 95 L HA 0.280 4.619 4.340 -0.002 0.000 0.263 95 L C 0.305 177.224 176.870 0.082 0.000 1.207 95 L CA -0.162 54.718 54.840 0.067 0.000 1.017 95 L CB 0.181 42.265 42.059 0.042 0.000 1.360 95 L HN 0.343 nan 8.230 nan 0.000 0.560 96 S N 0.401 116.181 115.700 0.134 0.000 2.561 96 S HA 0.158 4.627 4.470 -0.002 0.000 0.294 96 S C 1.333 175.998 174.600 0.108 0.000 1.294 96 S CA 0.850 59.155 58.200 0.174 0.000 1.055 96 S CB 0.638 64.006 63.200 0.281 0.000 0.819 96 S HN 0.677 nan 8.310 nan 0.000 0.503 97 G N 2.635 111.490 108.800 0.093 0.000 2.166 97 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.260 97 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.260 97 G C 0.077 174.999 174.900 0.036 0.000 0.986 97 G CA 0.037 45.171 45.100 0.057 0.000 0.683 97 G HN 0.664 nan 8.290 nan 0.000 0.527 98 N N -0.435 118.285 118.700 0.034 0.000 2.491 98 N HA 0.379 5.118 4.740 -0.002 0.000 0.279 98 N C 0.221 175.738 175.510 0.011 0.000 1.236 98 N CA -0.565 52.498 53.050 0.021 0.000 0.982 98 N CB 0.455 38.955 38.487 0.022 0.000 1.194 98 N HN -0.107 nan 8.380 nan 0.000 0.582 99 K N 1.556 121.960 120.400 0.006 0.000 3.165 99 K HA 0.293 4.612 4.320 -0.002 0.000 0.259 99 K C -0.343 176.256 176.600 -0.001 0.000 1.282 99 K CA -0.202 56.086 56.287 0.001 0.000 1.259 99 K CB -0.626 31.874 32.500 0.000 0.000 1.546 99 K HN 0.353 nan 8.250 nan 0.000 0.384 100 I N 2.075 122.644 120.570 -0.002 0.000 2.294 100 I HA 0.084 4.252 4.170 -0.002 0.000 0.295 100 I C 1.133 177.244 176.117 -0.011 0.000 1.098 100 I CA -0.047 61.251 61.300 -0.003 0.000 1.277 100 I CB 0.652 38.653 38.000 0.002 0.000 1.434 100 I HN -0.006 nan 8.210 nan 0.000 0.498 101 K N 3.620 124.015 120.400 -0.009 0.000 2.334 101 K HA 0.101 4.420 4.320 -0.002 0.000 0.195 101 K C -0.004 176.589 176.600 -0.010 0.000 1.045 101 K CA 0.397 56.676 56.287 -0.013 0.000 1.004 101 K CB 0.577 33.071 32.500 -0.010 0.000 0.837 101 K HN 0.740 nan 8.250 nan 0.000 0.510 102 D N -2.193 118.207 120.400 -0.001 0.000 2.692 102 D HA 0.128 4.767 4.640 -0.002 0.000 0.303 102 D C 0.741 177.049 176.300 0.014 0.000 1.278 102 D CA -0.744 53.260 54.000 0.006 0.000 0.852 102 D CB 0.286 41.089 40.800 0.003 0.000 1.375 102 D HN -0.251 nan 8.370 nan 0.000 0.453 103 L N 0.007 121.241 121.223 0.017 0.000 2.093 103 L HA -0.097 4.242 4.340 -0.002 0.000 0.208 103 L C 2.334 179.206 176.870 0.003 0.000 1.085 103 L CA 1.693 56.541 54.840 0.012 0.000 0.755 103 L CB -0.498 41.568 42.059 0.012 0.000 0.904 103 L HN 0.626 nan 8.230 nan 0.000 0.435 104 S N -1.341 114.360 115.700 0.002 0.000 2.419 104 S HA -0.219 4.250 4.470 -0.002 0.000 0.233 104 S C 2.046 176.645 174.600 -0.001 0.000 1.016 104 S CA 1.743 59.943 58.200 -0.000 0.000 0.974 104 S CB -0.449 62.752 63.200 0.001 0.000 0.786 104 S HN 0.489 nan 8.310 nan 0.000 0.492 105 T N 1.438 115.993 114.554 0.000 0.000 2.985 105 T HA 0.093 4.442 4.350 -0.002 0.000 0.266 105 T C 1.618 176.317 174.700 -0.002 0.000 1.076 105 T CA 0.985 63.085 62.100 -0.000 0.000 1.135 105 T CB -0.711 68.157 68.868 0.001 0.000 0.890 105 T HN 0.719 nan 8.240 nan 0.000 0.480 106 I N -1.831 118.737 120.570 -0.003 0.000 3.793 106 I HA 0.363 4.532 4.170 -0.002 0.000 0.315 106 I C 2.181 178.289 176.117 -0.016 0.000 1.275 106 I CA 0.178 61.472 61.300 -0.010 0.000 1.214 106 I CB -0.333 37.658 38.000 -0.014 0.000 1.018 106 I HN 0.129 nan 8.210 nan 0.000 0.439 107 E N 2.723 122.915 120.200 -0.012 0.000 2.085 107 E HA -0.178 4.171 4.350 -0.002 0.000 0.194 107 E C -0.527 176.067 176.600 -0.010 0.000 0.994 107 E CA 1.685 58.078 56.400 -0.013 0.000 0.801 107 E CB -0.918 28.777 29.700 -0.008 0.000 0.743 107 E HN 0.405 nan 8.360 nan 0.000 0.453 108 P HA -0.122 nan 4.420 nan 0.000 0.223 108 P C 1.001 178.298 177.300 -0.005 0.000 1.144 108 P CA 0.903 64.001 63.100 -0.004 0.000 0.783 108 P CB -0.129 31.570 31.700 -0.002 0.000 0.771 109 L N -0.122 121.095 121.223 -0.010 0.000 2.551 109 L HA -0.055 4.284 4.340 -0.002 0.000 0.228 109 L C 2.292 179.153 176.870 -0.015 0.000 1.153 109 L CA 0.791 55.623 54.840 -0.013 0.000 0.851 109 L CB -0.825 41.222 42.059 -0.020 0.000 0.959 109 L HN 0.141 nan 8.230 nan 0.000 0.451 110 K N 0.575 120.967 120.400 -0.014 0.000 2.283 110 K HA -0.133 4.186 4.320 -0.002 0.000 0.202 110 K C 1.492 178.089 176.600 -0.005 0.000 1.048 110 K CA 1.022 57.302 56.287 -0.012 0.000 0.948 110 K CB -0.031 32.462 32.500 -0.011 0.000 0.742 110 K HN 0.259 nan 8.250 nan 0.000 0.458 111 K N 0.842 121.241 120.400 -0.002 0.000 2.444 111 K HA 0.157 4.476 4.320 -0.002 0.000 0.193 111 K C 0.217 176.820 176.600 0.005 0.000 1.024 111 K CA -0.009 56.279 56.287 0.002 0.000 1.077 111 K CB 0.196 32.698 32.500 0.003 0.000 0.833 111 K HN 0.171 nan 8.250 nan 0.000 0.517 112 L N 2.194 123.419 121.223 0.004 0.000 2.395 112 L HA 0.054 4.393 4.340 -0.002 0.000 0.268 112 L C 1.168 178.042 176.870 0.007 0.000 1.223 112 L CA -0.057 54.787 54.840 0.008 0.000 1.093 112 L CB 0.092 42.155 42.059 0.007 0.000 1.349 112 L HN 0.163 nan 8.230 nan 0.000 0.427 113 E N 0.995 121.201 120.200 0.010 0.000 2.171 113 E HA -0.209 4.140 4.350 -0.002 0.000 0.197 113 E C 0.936 177.543 176.600 0.012 0.000 0.997 113 E CA 1.112 57.519 56.400 0.010 0.000 0.810 113 E CB 0.204 29.911 29.700 0.012 0.000 0.738 113 E HN 0.629 nan 8.360 nan 0.000 0.467 114 N N 0.380 119.090 118.700 0.016 0.000 2.280 114 N HA 0.020 4.758 4.740 -0.002 0.000 0.192 114 N C -0.152 175.366 175.510 0.013 0.000 1.109 114 N CA -0.057 53.005 53.050 0.020 0.000 0.855 114 N CB 0.264 38.770 38.487 0.031 0.000 0.974 114 N HN 0.060 nan 8.380 nan 0.000 0.482 115 L N 1.695 122.920 121.223 0.003 0.000 2.534 115 L HA -0.015 4.323 4.340 -0.002 0.000 0.271 115 L C 1.358 178.209 176.870 -0.032 0.000 1.178 115 L CA 0.740 55.570 54.840 -0.016 0.000 0.907 115 L CB 0.568 42.617 42.059 -0.017 0.000 1.164 115 L HN -0.008 nan 8.230 nan 0.000 0.482 116 K N 1.983 122.334 120.400 -0.081 0.000 2.367 116 K HA 0.177 4.496 4.320 -0.002 0.000 0.198 116 K C 0.027 176.585 176.600 -0.069 0.000 1.132 116 K CA 0.214 56.457 56.287 -0.073 0.000 0.941 116 K CB 0.540 32.973 32.500 -0.112 0.000 1.052 116 K HN 0.558 nan 8.250 nan 0.000 0.507 117 S N 0.870 116.451 115.700 -0.199 0.000 2.672 117 S HA 0.505 4.974 4.470 -0.002 0.000 0.291 117 S C -1.772 172.796 174.600 -0.053 0.000 1.145 117 S CA -0.876 57.259 58.200 -0.107 0.000 1.013 117 S CB 1.160 64.213 63.200 -0.245 0.000 1.017 117 S HN 0.209 nan 8.310 nan 0.000 0.487 118 L N 4.329 125.543 121.223 -0.015 0.000 2.385 118 L HA 0.733 5.071 4.340 -0.002 0.000 0.273 118 L C -1.485 175.380 176.870 -0.008 0.000 0.990 118 L CA -0.126 54.703 54.840 -0.019 0.000 0.821 118 L CB 1.954 43.967 42.059 -0.076 0.000 1.279 118 L HN 0.605 nan 8.230 nan 0.000 0.412 119 D N 5.525 125.942 120.400 0.028 0.000 2.362 119 D HA 0.461 5.100 4.640 -0.002 0.000 0.247 119 D C -0.124 176.164 176.300 -0.020 0.000 1.050 119 D CA -0.034 53.962 54.000 -0.007 0.000 0.839 119 D CB 2.494 43.424 40.800 0.218 0.000 1.283 119 D HN 0.571 nan 8.370 nan 0.000 0.477 120 L N 1.683 122.815 121.223 -0.150 0.000 3.431 120 L HA 0.261 4.600 4.340 -0.002 0.000 0.316 120 L C -0.068 176.763 176.870 -0.066 0.000 1.305 120 L CA -0.418 54.389 54.840 -0.054 0.000 0.995 120 L CB 0.135 42.191 42.059 -0.005 0.000 1.411 120 L HN 0.203 nan 8.230 nan 0.000 0.610 121 F N 1.682 121.661 119.950 0.050 0.000 2.623 121 F HA -0.013 4.514 4.527 -0.000 0.000 0.383 121 F C 1.373 177.170 175.800 -0.005 0.000 1.077 121 F CA 0.622 58.636 58.000 0.024 0.000 1.268 121 F CB 0.125 39.152 39.000 0.044 0.000 1.053 121 F HN 0.262 nan 8.300 nan 0.000 0.571 122 N N -0.387 118.401 118.700 0.146 0.000 2.878 122 N HA -0.213 4.526 4.740 -0.002 0.000 0.247 122 N C -0.830 174.690 175.510 0.017 0.000 1.021 122 N CA 0.583 53.673 53.050 0.067 0.000 0.873 122 N CB -1.598 36.938 38.487 0.082 0.000 1.128 122 N HN 0.444 nan 8.380 nan 0.000 0.571 123 C N 0.917 120.207 119.300 -0.017 0.000 2.405 123 C HA 0.189 4.648 4.460 -0.002 0.000 0.365 123 C C 2.194 177.134 174.990 -0.082 0.000 1.233 123 C CA -0.761 58.234 59.018 -0.039 0.000 2.230 123 C CB 1.637 29.354 27.740 -0.037 0.000 2.443 123 C HN 0.274 nan 8.230 nan 0.000 0.556 124 E N 0.619 120.782 120.200 -0.061 0.000 2.153 124 E HA -0.156 4.193 4.350 -0.002 0.000 0.194 124 E C 2.010 178.548 176.600 -0.104 0.000 0.988 124 E CA 1.136 57.494 56.400 -0.070 0.000 0.811 124 E CB 0.089 29.765 29.700 -0.041 0.000 0.746 124 E HN 0.636 nan 8.360 nan 0.000 0.466 125 V N 0.896 120.751 119.914 -0.098 0.000 2.546 125 V HA -0.247 3.872 4.120 -0.002 0.000 0.254 125 V C 2.070 178.001 176.094 -0.271 0.000 1.076 125 V CA 2.293 64.536 62.300 -0.095 0.000 1.087 125 V CB -0.558 31.256 31.823 -0.015 0.000 0.674 125 V HN 0.275 nan 8.190 nan 0.000 0.470 126 T N 0.715 114.976 114.554 -0.488 0.000 2.897 126 T HA -0.141 4.208 4.350 -0.002 0.000 0.271 126 T C 1.529 175.901 174.700 -0.547 0.000 1.084 126 T CA 1.590 63.133 62.100 -0.929 0.000 1.123 126 T CB -0.431 68.085 68.868 -0.586 0.000 0.865 126 T HN 0.587 nan 8.240 nan 0.000 0.496 127 N N 0.835 119.375 118.700 -0.267 0.000 2.461 127 N HA 0.063 4.802 4.740 -0.002 0.000 0.188 127 N C 0.148 175.613 175.510 -0.075 0.000 1.134 127 N CA 0.017 52.984 53.050 -0.138 0.000 0.878 127 N CB -0.104 38.330 38.487 -0.088 0.000 0.972 127 N HN 0.297 nan 8.380 nan 0.000 0.456 128 L N 2.236 123.422 121.223 -0.060 0.000 2.453 128 L HA 0.024 4.363 4.340 -0.002 0.000 0.272 128 L C 0.182 177.089 176.870 0.061 0.000 1.182 128 L CA -0.048 54.806 54.840 0.024 0.000 0.858 128 L CB 0.134 42.242 42.059 0.082 0.000 1.120 128 L HN -0.020 nan 8.230 nan 0.000 0.474 129 N N 3.637 122.363 118.700 0.043 0.000 2.293 129 N HA -0.068 4.671 4.740 -0.002 0.000 0.253 129 N C 0.011 175.562 175.510 0.068 0.000 1.248 129 N CA 0.508 53.585 53.050 0.046 0.000 0.845 129 N CB -0.023 38.481 38.487 0.028 0.000 1.073 129 N HN 0.509 nan 8.380 nan 0.000 0.464 130 D N 0.022 120.462 120.400 0.067 0.000 2.751 130 D HA -0.280 4.359 4.640 -0.002 0.000 0.233 130 D C 0.751 177.100 176.300 0.082 0.000 1.149 130 D CA 0.466 54.501 54.000 0.059 0.000 0.682 130 D CB -1.460 39.361 40.800 0.035 0.000 1.068 130 D HN 0.687 nan 8.370 nan 0.000 0.429 131 Y N 0.953 121.248 120.300 -0.008 0.000 2.097 131 Y HA -0.251 4.298 4.550 -0.002 0.000 0.282 131 Y C 2.253 178.143 175.900 -0.017 0.000 1.152 131 Y CA 2.297 60.384 58.100 -0.022 0.000 1.136 131 Y CB -0.159 38.279 38.460 -0.036 0.000 0.975 131 Y HN 0.074 nan 8.280 nan 0.000 0.498 132 R N 0.188 120.456 120.500 -0.386 0.000 2.066 132 R HA -0.171 4.168 4.340 -0.002 0.000 0.232 132 R C 2.388 178.666 176.300 -0.036 0.000 1.131 132 R CA 1.560 57.441 56.100 -0.364 0.000 0.955 132 R CB -0.545 29.709 30.300 -0.077 0.000 0.851 132 R HN 0.544 nan 8.270 nan 0.000 0.432 133 E N 0.931 121.137 120.200 0.010 0.000 2.070 133 E HA -0.226 4.123 4.350 -0.002 0.000 0.197 133 E C 1.567 178.182 176.600 0.024 0.000 1.004 133 E CA 1.363 57.790 56.400 0.044 0.000 0.805 133 E CB 0.052 29.762 29.700 0.017 0.000 0.744 133 E HN 0.260 nan 8.360 nan 0.000 0.451 134 N N 0.138 118.825 118.700 -0.021 0.000 2.120 134 N HA -0.133 4.606 4.740 -0.002 0.000 0.188 134 N C 1.959 177.427 175.510 -0.071 0.000 1.024 134 N CA 1.255 54.289 53.050 -0.026 0.000 0.852 134 N CB -0.341 38.145 38.487 -0.002 0.000 1.003 134 N HN 0.079 nan 8.380 nan 0.000 0.424 135 V N 0.731 120.535 119.914 -0.184 0.000 2.358 135 V HA -0.167 3.952 4.120 -0.002 0.000 0.246 135 V C 1.876 177.794 176.094 -0.294 0.000 1.047 135 V CA 1.311 63.438 62.300 -0.288 0.000 1.035 135 V CB -0.686 30.835 31.823 -0.502 0.000 0.658 135 V HN 0.141 nan 8.190 nan 0.000 0.452 136 F N 0.228 120.089 119.950 -0.148 0.000 2.234 136 F HA -0.124 4.402 4.527 -0.002 0.000 0.299 136 F C 2.404 178.157 175.800 -0.079 0.000 1.087 136 F CA 1.522 59.455 58.000 -0.111 0.000 1.340 136 F CB -0.267 38.663 39.000 -0.117 0.000 1.031 136 F HN 0.019 nan 8.300 nan 0.000 0.500 137 K N -0.004 120.447 120.400 0.086 0.000 2.057 137 K HA -0.182 4.136 4.320 -0.002 0.000 0.207 137 K C 1.956 178.562 176.600 0.011 0.000 1.049 137 K CA 1.221 57.531 56.287 0.038 0.000 0.931 137 K CB -0.376 32.135 32.500 0.019 0.000 0.714 137 K HN 0.160 nan 8.250 nan 0.000 0.440 138 L N 0.535 121.749 121.223 -0.016 0.000 2.109 138 L HA 0.001 4.340 4.340 -0.002 0.000 0.207 138 L C 0.347 177.198 176.870 -0.031 0.000 1.086 138 L CA 1.431 56.255 54.840 -0.027 0.000 0.760 138 L CB 0.250 42.284 42.059 -0.042 0.000 0.910 138 L HN 0.019 nan 8.230 nan 0.000 0.437 139 L N 1.109 122.302 121.223 -0.050 0.000 2.502 139 L HA 0.331 4.670 4.340 -0.002 0.000 0.247 139 L C -1.651 175.218 176.870 -0.001 0.000 1.180 139 L CA -1.142 53.670 54.840 -0.046 0.000 0.956 139 L CB 0.672 42.673 42.059 -0.096 0.000 1.282 139 L HN -0.049 nan 8.230 nan 0.000 0.470 140 P HA -0.192 nan 4.420 nan 0.000 0.228 140 P C 1.100 178.433 177.300 0.056 0.000 1.151 140 P CA 0.955 64.089 63.100 0.057 0.000 0.770 140 P CB 0.291 32.008 31.700 0.029 0.000 0.786 141 Q N -0.547 119.273 119.800 0.034 0.000 2.432 141 Q HA 0.028 4.367 4.340 -0.002 0.000 0.205 141 Q C 0.862 176.886 176.000 0.039 0.000 0.945 141 Q CA 0.207 56.026 55.803 0.028 0.000 0.924 141 Q CB -0.668 28.078 28.738 0.013 0.000 1.016 141 Q HN 0.294 nan 8.270 nan 0.000 0.503 142 L N 2.072 123.327 121.223 0.054 0.000 2.456 142 L HA 0.016 4.355 4.340 -0.002 0.000 0.272 142 L C 0.801 177.772 176.870 0.169 0.000 1.189 142 L CA 0.460 55.341 54.840 0.068 0.000 0.846 142 L CB 0.933 42.969 42.059 -0.038 0.000 1.111 142 L HN 0.194 nan 8.230 nan 0.000 0.475 143 T N 1.331 115.958 114.554 0.121 0.000 3.045 143 T HA 0.085 4.434 4.350 -0.002 0.000 0.239 143 T C -0.307 174.365 174.700 -0.048 0.000 1.008 143 T CA 0.576 62.686 62.100 0.017 0.000 1.143 143 T CB 0.053 68.908 68.868 -0.021 0.000 0.894 143 T HN 0.276 nan 8.240 nan 0.000 0.451 144 Y N 1.023 121.415 120.300 0.153 0.000 2.335 144 Y HA 0.642 5.192 4.550 -0.001 0.000 0.338 144 Y C -0.732 175.216 175.900 0.081 0.000 0.977 144 Y CA -1.387 56.803 58.100 0.149 0.000 1.114 144 Y CB 1.423 39.922 38.460 0.066 0.000 1.182 144 Y HN 0.028 nan 8.280 nan 0.000 0.463 145 L N 4.510 125.881 121.223 0.245 0.000 2.356 145 L HA 0.506 4.845 4.340 -0.002 0.000 0.277 145 L C -0.528 176.402 176.870 0.100 0.000 0.996 145 L CA -0.535 54.305 54.840 -0.000 0.000 0.822 145 L CB 1.175 43.028 42.059 -0.343 0.000 1.256 145 L HN 0.703 nan 8.230 nan 0.000 0.413 146 D N 4.523 124.905 120.400 -0.030 0.000 2.708 146 D HA -0.189 4.450 4.640 -0.002 0.000 0.236 146 D C 1.114 177.636 176.300 0.369 0.000 1.146 146 D CA 1.633 55.509 54.000 -0.207 0.000 0.662 146 D CB -1.111 39.402 40.800 -0.479 0.000 1.059 146 D HN 1.257 nan 8.370 nan 0.000 0.428 147 G N -1.625 107.406 108.800 0.386 0.000 2.225 147 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.254 147 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.254 147 G C 0.069 175.105 174.900 0.228 0.000 0.988 147 G CA 0.370 45.654 45.100 0.306 0.000 0.625 147 G HN 0.475 nan 8.290 nan 0.000 0.527 148 Y N 0.604 121.126 120.300 0.369 0.000 2.393 148 Y HA 0.635 5.184 4.550 -0.002 0.000 0.341 148 Y C 0.384 176.397 175.900 0.189 0.000 0.988 148 Y CA -0.349 57.936 58.100 0.309 0.000 1.078 148 Y CB 2.305 40.876 38.460 0.184 0.000 1.203 148 Y HN 0.229 nan 8.280 nan 0.000 0.453 149 D N 0.000 120.464 120.400 0.106 0.000 6.856 149 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 149 D CA 0.000 53.874 54.000 -0.210 0.000 0.868 149 D CB 0.000 40.596 40.800 -0.341 0.000 0.688 149 D HN 0.000 nan 8.370 nan 0.000 0.683