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 3i1n_1_N DATA FIRST_RESID 1 DATA SEQUENCE MRHRKSGRQL NRNSSHRQAM FRNMAGSLVR HEIIKTTLPK AKELRRVVEP DATA SEQUENCE LITLAKTDSV ANRRLAFART RDNEIVAKLF NELGPRFASR AGGYTRILKC DATA SEQUENCE GFRAGDNAPM AYIELVDRSE 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 0.000 176.279 176.300 -0.036 0.000 1.140 1 M CA 0.000 55.246 55.300 -0.090 0.000 0.988 1 M CB 0.000 32.490 32.600 -0.183 0.000 1.302 2 R N -0.406 120.096 120.500 0.005 0.000 3.185 2 R HA -0.125 4.215 4.340 -0.000 0.000 0.363 2 R C -0.750 175.635 176.300 0.141 0.000 0.469 2 R CA 1.541 57.682 56.100 0.068 0.000 1.474 2 R CB -1.726 28.622 30.300 0.080 0.000 1.772 2 R HN 0.694 nan 8.270 nan 0.000 0.336 3 H N 2.552 121.619 119.070 -0.005 0.000 3.156 3 H HA -0.074 4.482 4.556 -0.000 0.000 0.213 3 H C 0.955 176.279 175.328 -0.007 0.000 0.718 3 H CA 1.650 57.694 56.048 -0.006 0.000 1.408 3 H CB -0.032 29.727 29.762 -0.005 0.000 1.459 3 H HN 0.170 nan 8.280 nan 0.000 0.464 4 R N -0.082 120.457 120.500 0.065 0.000 3.804 4 R HA -0.168 4.172 4.340 -0.000 0.000 0.459 4 R C -0.264 176.049 176.300 0.021 0.000 1.009 4 R CA 0.644 56.758 56.100 0.024 0.000 1.210 4 R CB -1.530 28.784 30.300 0.024 0.000 1.860 4 R HN 0.531 nan 8.270 nan 0.000 0.526 5 K N 1.306 121.724 120.400 0.030 0.000 2.118 5 K HA 0.471 4.791 4.320 -0.000 0.000 0.267 5 K C 0.568 177.169 176.600 0.002 0.000 0.991 5 K CA -0.084 56.212 56.287 0.015 0.000 0.916 5 K CB 1.374 33.885 32.500 0.019 0.000 1.041 5 K HN 0.173 nan 8.250 nan 0.000 0.455 6 S N -0.040 115.655 115.700 -0.009 0.000 2.689 6 S HA 0.853 5.323 4.470 -0.000 0.000 0.306 6 S C -0.058 174.525 174.600 -0.028 0.000 1.104 6 S CA -0.681 57.506 58.200 -0.020 0.000 0.973 6 S CB 1.717 64.900 63.200 -0.028 0.000 1.121 6 S HN 0.910 nan 8.310 nan 0.000 0.523 7 G N 0.525 109.300 108.800 -0.042 0.000 3.434 7 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.686 7 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.686 7 G C -0.846 174.034 174.900 -0.033 0.000 1.099 7 G CA -1.079 43.989 45.100 -0.054 0.000 0.931 7 G HN 0.780 nan 8.290 nan 0.000 0.520 8 R N 1.683 122.162 120.500 -0.035 0.000 2.234 8 R HA 0.327 4.667 4.340 -0.000 0.000 0.324 8 R C 1.724 178.038 176.300 0.024 0.000 1.054 8 R CA -0.255 55.845 56.100 0.001 0.000 0.912 8 R CB 0.702 31.013 30.300 0.019 0.000 1.030 8 R HN 0.739 nan 8.270 nan 0.000 0.455 9 Q N 3.761 123.573 119.800 0.020 0.000 2.226 9 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 9 Q C 0.283 176.299 176.000 0.027 0.000 0.975 9 Q CA 0.795 56.611 55.803 0.021 0.000 0.866 9 Q CB 0.202 28.945 28.738 0.009 0.000 0.915 9 Q HN 0.578 nan 8.270 nan 0.000 0.440 10 L N 1.275 122.517 121.223 0.031 0.000 3.970 10 L HA -0.312 4.028 4.340 -0.000 0.000 0.425 10 L C -0.300 176.549 176.870 -0.036 0.000 1.162 10 L CA 1.878 56.728 54.840 0.017 0.000 0.968 10 L CB -2.860 39.238 42.059 0.064 0.000 1.896 10 L HN 0.600 nan 8.230 nan 0.000 1.006 11 N N -1.313 117.369 118.700 -0.031 0.000 2.721 11 N HA -0.252 4.488 4.740 -0.000 0.000 0.249 11 N C 0.768 176.227 175.510 -0.086 0.000 1.072 11 N CA 1.295 54.316 53.050 -0.047 0.000 0.710 11 N CB -0.081 38.378 38.487 -0.046 0.000 0.993 11 N HN 0.616 nan 8.380 nan 0.000 0.547 12 R N -0.458 119.992 120.500 -0.083 0.000 3.288 12 R HA 0.494 4.834 4.340 -0.000 0.000 0.245 12 R C -0.898 175.385 176.300 -0.027 0.000 1.436 12 R CA -0.774 55.256 56.100 -0.116 0.000 1.036 12 R CB 0.624 30.782 30.300 -0.236 0.000 1.500 12 R HN 0.188 nan 8.270 nan 0.000 0.493 13 N N -1.160 117.549 118.700 0.014 0.000 2.277 13 N HA 0.139 4.879 4.740 -0.000 0.000 0.286 13 N C -0.325 175.229 175.510 0.072 0.000 1.140 13 N CA -0.578 52.497 53.050 0.042 0.000 0.799 13 N CB 1.864 40.378 38.487 0.045 0.000 1.596 13 N HN 0.333 nan 8.380 nan 0.000 0.473 14 S N 1.127 116.862 115.700 0.057 0.000 2.425 14 S HA -0.288 4.182 4.470 -0.000 0.000 0.256 14 S C 1.610 176.261 174.600 0.086 0.000 1.101 14 S CA 2.680 60.919 58.200 0.064 0.000 1.188 14 S CB -0.498 62.727 63.200 0.042 0.000 1.085 14 S HN 0.768 nan 8.310 nan 0.000 0.439 15 S N 0.638 116.384 115.700 0.076 0.000 2.456 15 S HA -0.325 4.145 4.470 -0.000 0.000 0.232 15 S C 1.592 176.261 174.600 0.115 0.000 1.046 15 S CA 1.982 60.226 58.200 0.074 0.000 1.175 15 S CB -1.267 61.968 63.200 0.059 0.000 1.129 15 S HN 0.770 nan 8.310 nan 0.000 0.420 16 H N 1.832 120.914 119.070 0.020 0.000 2.289 16 H HA -0.134 4.422 4.556 0.000 0.000 0.294 16 H C 2.609 177.954 175.328 0.028 0.000 1.095 16 H CA 1.870 57.924 56.048 0.011 0.000 1.256 16 H CB -0.013 29.751 29.762 0.003 0.000 1.359 16 H HN 0.209 nan 8.280 nan 0.000 0.487 17 R N -0.043 120.616 120.500 0.264 0.000 2.115 17 R HA -0.271 4.069 4.340 -0.000 0.000 0.239 17 R C 2.645 179.136 176.300 0.318 0.000 1.133 17 R CA 2.202 58.464 56.100 0.269 0.000 0.935 17 R CB -0.512 29.929 30.300 0.235 0.000 0.853 17 R HN 0.569 nan 8.270 nan 0.000 0.433 18 Q N 0.102 120.032 119.800 0.216 0.000 2.084 18 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 18 Q C 2.016 178.097 176.000 0.136 0.000 0.978 18 Q CA 1.716 57.624 55.803 0.176 0.000 0.844 18 Q CB -0.116 28.680 28.738 0.095 0.000 0.898 18 Q HN 0.387 nan 8.270 nan 0.000 0.426 19 A N 1.865 124.734 122.820 0.083 0.000 1.849 19 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 19 A C 2.213 179.806 177.584 0.014 0.000 1.202 19 A CA 2.355 54.401 52.037 0.015 0.000 0.629 19 A CB -1.078 17.887 19.000 -0.059 0.000 0.834 19 A HN 0.754 nan 8.150 nan 0.000 0.447 20 M N -2.185 117.425 119.600 0.017 0.000 2.065 20 M HA -0.131 4.349 4.480 -0.000 0.000 0.259 20 M C 2.065 178.287 176.300 -0.130 0.000 1.069 20 M CA 2.416 57.660 55.300 -0.094 0.000 1.110 20 M CB -0.898 31.605 32.600 -0.162 0.000 1.328 20 M HN 0.196 nan 8.290 nan 0.000 0.405 21 F N 0.483 120.453 119.950 0.033 0.000 2.307 21 F HA -0.069 4.458 4.527 -0.000 0.000 0.301 21 F C 2.812 178.614 175.800 0.003 0.000 1.076 21 F CA 1.507 59.516 58.000 0.015 0.000 1.383 21 F CB -0.447 38.559 39.000 0.012 0.000 1.055 21 F HN 0.215 nan 8.300 nan 0.000 0.526 22 R N 0.659 121.242 120.500 0.138 0.000 2.075 22 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 22 R C 1.875 178.191 176.300 0.027 0.000 1.126 22 R CA 1.711 57.848 56.100 0.062 0.000 0.963 22 R CB -0.293 30.020 30.300 0.021 0.000 0.858 22 R HN 0.373 nan 8.270 nan 0.000 0.435 23 N N -0.142 118.561 118.700 0.006 0.000 2.171 23 N HA -0.154 4.586 4.740 -0.000 0.000 0.184 23 N C 1.892 177.406 175.510 0.007 0.000 1.021 23 N CA 1.164 54.210 53.050 -0.007 0.000 0.854 23 N CB -0.062 38.409 38.487 -0.027 0.000 0.994 23 N HN 0.163 nan 8.380 nan 0.000 0.426 24 M N 1.366 120.964 119.600 -0.003 0.000 2.108 24 M HA -0.153 4.327 4.480 -0.000 0.000 0.261 24 M C 2.149 178.485 176.300 0.060 0.000 1.066 24 M CA 1.470 56.779 55.300 0.015 0.000 1.107 24 M CB -0.036 32.551 32.600 -0.020 0.000 1.356 24 M HN 0.175 nan 8.290 nan 0.000 0.406 25 A N -0.421 122.447 122.820 0.079 0.000 1.972 25 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 25 A C 2.225 179.833 177.584 0.040 0.000 1.169 25 A CA 1.702 53.780 52.037 0.069 0.000 0.635 25 A CB -1.530 17.511 19.000 0.068 0.000 0.810 25 A HN 0.626 nan 8.150 nan 0.000 0.446 26 G N -0.939 107.878 108.800 0.027 0.000 2.402 26 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.216 26 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.216 26 G C 1.812 176.717 174.900 0.007 0.000 1.162 26 G CA 1.207 46.312 45.100 0.008 0.000 0.777 26 G HN 0.476 nan 8.290 nan 0.000 0.539 27 S N 0.115 115.840 115.700 0.041 0.000 2.368 27 S HA -0.068 4.402 4.470 -0.000 0.000 0.224 27 S C 2.164 176.840 174.600 0.126 0.000 1.029 27 S CA 0.913 59.174 58.200 0.102 0.000 0.988 27 S CB -0.253 63.037 63.200 0.149 0.000 0.838 27 S HN 0.223 nan 8.310 nan 0.000 0.462 28 L N 1.999 123.280 121.223 0.097 0.000 1.994 28 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 28 L C 2.232 179.146 176.870 0.073 0.000 1.071 28 L CA 1.691 56.591 54.840 0.100 0.000 0.745 28 L CB -0.996 41.114 42.059 0.085 0.000 0.892 28 L HN 0.136 nan 8.230 nan 0.000 0.431 29 V N 0.040 119.979 119.914 0.041 0.000 2.392 29 V HA -0.318 3.802 4.120 -0.000 0.000 0.249 29 V C 2.773 178.863 176.094 -0.007 0.000 1.059 29 V CA 2.149 64.465 62.300 0.025 0.000 1.051 29 V CB -0.799 31.030 31.823 0.011 0.000 0.658 29 V HN 0.544 nan 8.190 nan 0.000 0.455 30 R N -0.218 120.240 120.500 -0.069 0.000 2.061 30 R HA -0.141 4.199 4.340 -0.000 0.000 0.230 30 R C 2.189 178.360 176.300 -0.215 0.000 1.140 30 R CA 2.015 57.995 56.100 -0.201 0.000 0.940 30 R CB -0.291 29.781 30.300 -0.379 0.000 0.839 30 R HN 0.647 nan 8.270 nan 0.000 0.429 31 H N -0.142 118.951 119.070 0.038 0.000 2.553 31 H HA 0.186 4.742 4.556 -0.000 0.000 0.265 31 H C 0.235 175.593 175.328 0.050 0.000 0.964 31 H CA 0.672 56.745 56.048 0.041 0.000 1.156 31 H CB 0.561 30.347 29.762 0.041 0.000 1.411 31 H HN 0.370 nan 8.280 nan 0.000 0.558 32 E N -0.955 119.332 120.200 0.145 0.000 3.904 32 E HA -0.247 4.103 4.350 -0.000 0.000 0.316 32 E C -0.537 176.143 176.600 0.134 0.000 0.643 32 E CA 1.334 57.810 56.400 0.126 0.000 1.129 32 E CB -1.368 28.394 29.700 0.103 0.000 1.635 32 E HN 0.394 nan 8.360 nan 0.000 0.424 33 I N 0.334 120.996 120.570 0.154 0.000 2.656 33 I HA 0.525 4.695 4.170 -0.000 0.000 0.292 33 I C -0.196 176.012 176.117 0.151 0.000 1.144 33 I CA -0.922 60.467 61.300 0.149 0.000 1.038 33 I CB 1.826 39.907 38.000 0.135 0.000 1.244 33 I HN 0.139 nan 8.210 nan 0.000 0.420 34 I N 0.543 121.197 120.570 0.141 0.000 2.913 34 I HA 0.615 4.785 4.170 -0.000 0.000 0.302 34 I C -1.026 175.098 176.117 0.012 0.000 1.246 34 I CA -0.946 60.398 61.300 0.074 0.000 1.010 34 I CB 2.253 40.282 38.000 0.048 0.000 1.259 34 I HN 0.492 nan 8.210 nan 0.000 0.434 35 K N 2.506 122.830 120.400 -0.126 0.000 2.185 35 K HA 0.684 5.004 4.320 -0.000 0.000 0.269 35 K C -0.979 175.500 176.600 -0.201 0.000 0.987 35 K CA -0.036 56.048 56.287 -0.338 0.000 0.865 35 K CB 1.674 33.836 32.500 -0.564 0.000 1.090 35 K HN 0.932 nan 8.250 nan 0.000 0.450 36 T N 0.621 115.067 114.554 -0.179 0.000 2.647 36 T HA 0.262 4.612 4.350 -0.000 0.000 0.295 36 T C -0.850 173.777 174.700 -0.122 0.000 1.126 36 T CA -0.447 61.578 62.100 -0.124 0.000 1.040 36 T CB 0.983 69.804 68.868 -0.079 0.000 1.472 36 T HN 0.747 nan 8.240 nan 0.000 0.500 37 T N 1.296 115.794 114.554 -0.093 0.000 2.900 37 T HA 0.269 4.619 4.350 -0.000 0.000 0.307 37 T C 1.404 176.063 174.700 -0.069 0.000 1.065 37 T CA -0.450 61.598 62.100 -0.087 0.000 1.105 37 T CB 0.518 69.347 68.868 -0.065 0.000 0.979 37 T HN 0.415 nan 8.240 nan 0.000 0.544 38 L N 3.059 124.233 121.223 -0.081 0.000 1.976 38 L HA 0.177 4.517 4.340 -0.000 0.000 0.209 38 L C -0.800 176.059 176.870 -0.017 0.000 1.071 38 L CA 1.438 56.243 54.840 -0.058 0.000 0.746 38 L CB -2.087 39.922 42.059 -0.083 0.000 0.890 38 L HN 0.542 nan 8.230 nan 0.000 0.432 39 P HA -0.212 nan 4.420 nan 0.000 0.216 39 P C 1.560 178.900 177.300 0.067 0.000 1.157 39 P CA 1.862 64.974 63.100 0.020 0.000 0.880 39 P CB -0.015 31.696 31.700 0.017 0.000 0.791 40 K N -0.624 119.818 120.400 0.070 0.000 1.985 40 K HA -0.116 4.204 4.320 -0.000 0.000 0.210 40 K C 2.213 178.922 176.600 0.182 0.000 1.047 40 K CA 1.629 58.004 56.287 0.147 0.000 0.932 40 K CB -0.873 31.636 32.500 0.014 0.000 0.716 40 K HN -0.023 nan 8.250 nan 0.000 0.439 41 A N 1.534 124.403 122.820 0.082 0.000 1.927 41 A HA -0.292 4.028 4.320 -0.000 0.000 0.220 41 A C 1.969 179.597 177.584 0.074 0.000 1.185 41 A CA 2.025 54.105 52.037 0.073 0.000 0.639 41 A CB -0.473 18.544 19.000 0.028 0.000 0.820 41 A HN 0.237 nan 8.150 nan 0.000 0.451 42 K N -0.797 119.634 120.400 0.051 0.000 2.057 42 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 42 K C 2.080 178.686 176.600 0.010 0.000 1.049 42 K CA 1.499 57.800 56.287 0.023 0.000 0.931 42 K CB -0.075 32.430 32.500 0.009 0.000 0.714 42 K HN 0.505 nan 8.250 nan 0.000 0.440 43 E N 0.434 120.651 120.200 0.028 0.000 2.112 43 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 43 E C 1.931 178.462 176.600 -0.115 0.000 0.979 43 E CA 0.469 56.812 56.400 -0.095 0.000 0.814 43 E CB -0.053 29.539 29.700 -0.179 0.000 0.762 43 E HN 0.126 nan 8.360 nan 0.000 0.460 44 L N 1.893 123.195 121.223 0.132 0.000 2.137 44 L HA -0.223 4.117 4.340 -0.000 0.000 0.213 44 L C 2.100 178.998 176.870 0.048 0.000 1.085 44 L CA 1.642 56.590 54.840 0.180 0.000 0.760 44 L CB -0.333 41.860 42.059 0.223 0.000 0.893 44 L HN -0.027 nan 8.230 nan 0.000 0.434 45 R N -0.802 119.707 120.500 0.014 0.000 2.091 45 R HA -0.121 4.219 4.340 -0.000 0.000 0.238 45 R C 2.161 178.442 176.300 -0.032 0.000 1.136 45 R CA 1.643 57.739 56.100 -0.006 0.000 0.959 45 R CB -0.420 29.870 30.300 -0.017 0.000 0.856 45 R HN 0.398 nan 8.270 nan 0.000 0.437 46 R N 0.291 120.747 120.500 -0.073 0.000 2.328 46 R HA -0.034 4.306 4.340 -0.000 0.000 0.207 46 R C 1.712 177.958 176.300 -0.090 0.000 1.056 46 R CA 0.735 56.781 56.100 -0.090 0.000 1.016 46 R CB 0.123 30.346 30.300 -0.128 0.000 0.872 46 R HN 0.151 nan 8.270 nan 0.000 0.471 47 V N -0.793 119.072 119.914 -0.081 0.000 2.627 47 V HA -0.069 4.051 4.120 -0.000 0.000 0.239 47 V C 2.124 178.210 176.094 -0.014 0.000 1.077 47 V CA 0.656 62.926 62.300 -0.050 0.000 1.103 47 V CB 0.151 31.956 31.823 -0.031 0.000 0.802 47 V HN -0.043 nan 8.190 nan 0.000 0.482 48 V N 0.241 120.158 119.914 0.005 0.000 2.270 48 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 48 V C 2.445 178.523 176.094 -0.026 0.000 1.043 48 V CA 2.011 64.310 62.300 -0.003 0.000 1.014 48 V CB -0.738 31.095 31.823 0.017 0.000 0.645 48 V HN 0.564 nan 8.190 nan 0.000 0.447 49 E N 0.116 120.320 120.200 0.007 0.000 2.136 49 E HA -0.257 4.093 4.350 -0.000 0.000 0.202 49 E C -0.104 176.516 176.600 0.034 0.000 1.019 49 E CA 2.128 58.575 56.400 0.079 0.000 0.819 49 E CB -1.317 28.444 29.700 0.102 0.000 0.739 49 E HN 0.553 nan 8.360 nan 0.000 0.458 50 P HA -0.110 nan 4.420 nan 0.000 0.216 50 P C 1.407 178.661 177.300 -0.075 0.000 1.153 50 P CA 0.671 63.759 63.100 -0.020 0.000 0.844 50 P CB 0.022 31.712 31.700 -0.016 0.000 0.787 51 L N -0.644 120.530 121.223 -0.082 0.000 2.021 51 L HA -0.215 4.125 4.340 -0.000 0.000 0.215 51 L C 2.381 179.117 176.870 -0.224 0.000 1.074 51 L CA 1.763 56.532 54.840 -0.117 0.000 0.760 51 L CB -1.558 40.450 42.059 -0.085 0.000 0.889 51 L HN -0.023 nan 8.230 nan 0.000 0.433 52 I N -1.195 119.210 120.570 -0.275 0.000 2.113 52 I HA -0.340 3.830 4.170 -0.000 0.000 0.238 52 I C 2.247 178.094 176.117 -0.450 0.000 1.070 52 I CA 1.836 62.859 61.300 -0.460 0.000 1.332 52 I CB -0.912 36.605 38.000 -0.805 0.000 1.044 52 I HN 0.269 nan 8.210 nan 0.000 0.402 53 T N 1.653 116.002 114.554 -0.341 0.000 2.760 53 T HA -0.222 4.128 4.350 -0.000 0.000 0.269 53 T C 1.799 176.426 174.700 -0.122 0.000 1.047 53 T CA 1.408 63.429 62.100 -0.132 0.000 1.139 53 T CB -0.405 68.477 68.868 0.023 0.000 0.855 53 T HN 0.152 nan 8.240 nan 0.000 0.471 54 L N 1.515 122.644 121.223 -0.156 0.000 2.044 54 L HA 0.274 4.614 4.340 -0.000 0.000 0.205 54 L C 2.548 179.283 176.870 -0.224 0.000 1.075 54 L CA 1.774 56.542 54.840 -0.119 0.000 0.747 54 L CB -1.316 40.692 42.059 -0.084 0.000 0.903 54 L HN 0.240 nan 8.230 nan 0.000 0.435 55 A N -0.985 121.508 122.820 -0.546 0.000 2.248 55 A HA -0.115 4.205 4.320 -0.000 0.000 0.210 55 A C 2.027 179.413 177.584 -0.330 0.000 1.174 55 A CA 0.775 52.209 52.037 -1.006 0.000 0.750 55 A CB -0.618 17.648 19.000 -1.223 0.000 0.780 55 A HN 0.428 nan 8.150 nan 0.000 0.478 56 K N -0.150 120.145 120.400 -0.176 0.000 2.283 56 K HA -0.043 4.277 4.320 -0.000 0.000 0.202 56 K C -0.174 176.445 176.600 0.031 0.000 1.048 56 K CA 0.839 57.097 56.287 -0.048 0.000 0.948 56 K CB -0.132 32.354 32.500 -0.023 0.000 0.742 56 K HN 0.353 nan 8.250 nan 0.000 0.458 57 T N 1.547 116.143 114.554 0.070 0.000 2.791 57 T HA 0.107 4.457 4.350 -0.000 0.000 0.288 57 T C -0.964 173.885 174.700 0.248 0.000 0.999 57 T CA -0.725 61.450 62.100 0.125 0.000 0.952 57 T CB 1.770 70.695 68.868 0.095 0.000 0.938 57 T HN -0.069 nan 8.240 nan 0.000 0.444 58 D N 2.795 123.324 120.400 0.215 0.000 2.316 58 D HA 0.479 5.119 4.640 -0.000 0.000 0.245 58 D C -0.254 176.078 176.300 0.052 0.000 1.171 58 D CA 0.156 54.276 54.000 0.200 0.000 0.856 58 D CB 0.611 41.494 40.800 0.138 0.000 1.090 58 D HN 0.578 nan 8.370 nan 0.000 0.476 59 S N 1.479 117.164 115.700 -0.024 0.000 2.596 59 S HA 0.298 4.768 4.470 -0.000 0.000 0.270 59 S C 0.691 175.210 174.600 -0.135 0.000 1.155 59 S CA -0.734 57.434 58.200 -0.054 0.000 0.827 59 S CB 1.057 64.259 63.200 0.003 0.000 1.130 59 S HN 0.045 nan 8.310 nan 0.000 0.467 60 V N 1.905 121.754 119.914 -0.107 0.000 2.223 60 V HA -0.107 4.013 4.120 -0.000 0.000 0.244 60 V C 3.134 179.174 176.094 -0.089 0.000 1.045 60 V CA 2.736 64.963 62.300 -0.123 0.000 1.000 60 V CB -1.784 29.985 31.823 -0.089 0.000 0.635 60 V HN 1.103 nan 8.190 nan 0.000 0.445 61 A N 0.540 123.336 122.820 -0.040 0.000 1.882 61 A HA -0.422 3.898 4.320 -0.000 0.000 0.220 61 A C 2.004 179.604 177.584 0.028 0.000 1.253 61 A CA 3.007 55.043 52.037 -0.002 0.000 0.664 61 A CB -1.375 17.633 19.000 0.013 0.000 0.838 61 A HN 0.732 nan 8.150 nan 0.000 0.460 62 N N -1.311 117.422 118.700 0.055 0.000 2.205 62 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 62 N C 2.057 177.722 175.510 0.257 0.000 1.015 62 N CA 1.177 54.332 53.050 0.175 0.000 0.862 62 N CB -0.164 38.480 38.487 0.260 0.000 0.986 62 N HN 0.497 nan 8.380 nan 0.000 0.429 63 R N 0.990 121.436 120.500 -0.091 0.000 2.064 63 R HA 0.036 4.376 4.340 -0.000 0.000 0.228 63 R C 2.254 178.595 176.300 0.068 0.000 1.144 63 R CA 0.927 56.895 56.100 -0.220 0.000 0.932 63 R CB -0.082 29.910 30.300 -0.514 0.000 0.833 63 R HN 0.179 nan 8.270 nan 0.000 0.429 64 R N 0.750 121.253 120.500 0.004 0.000 2.168 64 R HA -0.243 4.097 4.340 -0.000 0.000 0.242 64 R C 2.306 178.712 176.300 0.177 0.000 1.123 64 R CA 1.658 57.795 56.100 0.062 0.000 0.928 64 R CB -1.223 29.085 30.300 0.014 0.000 0.873 64 R HN 0.196 nan 8.270 nan 0.000 0.434 65 L N 0.866 122.174 121.223 0.141 0.000 2.013 65 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 65 L C 2.408 179.378 176.870 0.165 0.000 1.073 65 L CA 2.253 57.176 54.840 0.139 0.000 0.753 65 L CB -0.974 41.153 42.059 0.113 0.000 0.890 65 L HN 0.267 nan 8.230 nan 0.000 0.432 66 A N -1.309 121.645 122.820 0.223 0.000 1.978 66 A HA -0.298 4.022 4.320 -0.000 0.000 0.220 66 A C 2.283 179.989 177.584 0.203 0.000 1.170 66 A CA 2.004 54.174 52.037 0.221 0.000 0.636 66 A CB -1.179 18.051 19.000 0.384 0.000 0.810 66 A HN 0.608 nan 8.150 nan 0.000 0.448 67 F N 0.502 120.506 119.950 0.089 0.000 2.293 67 F HA 0.154 4.681 4.527 -0.000 0.000 0.297 67 F C 2.366 178.191 175.800 0.042 0.000 1.089 67 F CA 0.881 58.916 58.000 0.058 0.000 1.377 67 F CB -0.206 38.816 39.000 0.037 0.000 1.051 67 F HN 0.230 nan 8.300 nan 0.000 0.511 68 A N 1.442 124.335 122.820 0.122 0.000 1.933 68 A HA -0.053 4.266 4.320 -0.000 0.000 0.218 68 A C 1.434 178.979 177.584 -0.064 0.000 1.175 68 A CA 0.707 52.756 52.037 0.019 0.000 0.628 68 A CB -0.514 18.540 19.000 0.090 0.000 0.814 68 A HN 0.317 nan 8.150 nan 0.000 0.444 69 R N -1.224 119.258 120.500 -0.029 0.000 2.546 69 R HA 0.376 4.716 4.340 -0.000 0.000 0.266 69 R C 1.150 177.400 176.300 -0.084 0.000 1.086 69 R CA 0.575 56.653 56.100 -0.037 0.000 1.160 69 R CB -0.603 29.698 30.300 0.001 0.000 1.138 69 R HN 0.674 nan 8.270 nan 0.000 0.567 70 T N -2.709 111.804 114.554 -0.069 0.000 9.351 70 T HA -0.321 4.029 4.350 -0.000 0.000 0.379 70 T C 0.718 175.304 174.700 -0.189 0.000 1.718 70 T CA 1.599 63.648 62.100 -0.086 0.000 2.622 70 T CB -1.113 67.733 68.868 -0.036 0.000 2.809 70 T HN 0.792 nan 8.240 nan 0.000 1.195 71 R N 2.000 122.284 120.500 -0.359 0.000 2.053 71 R HA -0.026 4.314 4.340 -0.000 0.000 0.197 71 R C -0.371 175.661 176.300 -0.446 0.000 0.634 71 R CA 1.556 57.279 56.100 -0.628 0.000 0.415 71 R CB -1.841 28.233 30.300 -0.377 0.000 1.415 71 R HN 1.033 nan 8.270 nan 0.000 0.550 72 D N -1.613 118.586 120.400 -0.334 0.000 2.521 72 D HA 0.123 4.763 4.640 -0.000 0.000 0.195 72 D C -0.186 176.179 176.300 0.109 0.000 1.286 72 D CA -0.541 53.433 54.000 -0.044 0.000 0.854 72 D CB 0.331 41.108 40.800 -0.038 0.000 1.723 72 D HN 0.114 nan 8.370 nan 0.000 0.550 73 N N 1.890 120.718 118.700 0.214 0.000 2.396 73 N HA -0.073 4.667 4.740 -0.000 0.000 0.180 73 N C 1.328 176.912 175.510 0.122 0.000 1.028 73 N CA 0.452 53.635 53.050 0.221 0.000 0.893 73 N CB 0.275 38.878 38.487 0.194 0.000 0.967 73 N HN 0.570 nan 8.380 nan 0.000 0.440 74 E N 1.040 121.288 120.200 0.081 0.000 2.051 74 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 74 E C 1.932 178.564 176.600 0.054 0.000 0.991 74 E CA 1.233 57.663 56.400 0.050 0.000 0.799 74 E CB 0.023 29.737 29.700 0.023 0.000 0.748 74 E HN 0.526 nan 8.360 nan 0.000 0.449 75 I N -1.602 118.999 120.570 0.052 0.000 2.500 75 I HA -0.084 4.086 4.170 -0.000 0.000 0.252 75 I C 2.310 178.484 176.117 0.094 0.000 1.142 75 I CA 0.599 61.927 61.300 0.047 0.000 1.451 75 I CB -0.189 37.824 38.000 0.021 0.000 1.093 75 I HN -0.055 nan 8.210 nan 0.000 0.430 76 V N 1.525 121.525 119.914 0.144 0.000 2.626 76 V HA -0.154 3.966 4.120 -0.000 0.000 0.252 76 V C 2.769 179.033 176.094 0.284 0.000 1.067 76 V CA 1.832 64.278 62.300 0.242 0.000 1.081 76 V CB -0.551 31.450 31.823 0.297 0.000 0.686 76 V HN 0.602 nan 8.190 nan 0.000 0.468 77 A N -0.317 122.607 122.820 0.173 0.000 1.898 77 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 77 A C 2.295 179.966 177.584 0.145 0.000 1.181 77 A CA 2.031 54.151 52.037 0.139 0.000 0.620 77 A CB -0.512 18.536 19.000 0.079 0.000 0.819 77 A HN 0.605 nan 8.150 nan 0.000 0.442 78 K N -0.435 120.027 120.400 0.103 0.000 2.001 78 K HA 0.030 4.350 4.320 -0.000 0.000 0.208 78 K C 0.252 176.886 176.600 0.057 0.000 1.048 78 K CA 0.311 56.637 56.287 0.065 0.000 0.932 78 K CB -0.456 32.064 32.500 0.033 0.000 0.715 78 K HN 0.420 nan 8.250 nan 0.000 0.437 79 L N 1.661 122.903 121.223 0.031 0.000 2.543 79 L HA -0.137 4.203 4.340 -0.000 0.000 0.285 79 L C 0.359 177.248 176.870 0.031 0.000 1.236 79 L CA 0.612 55.396 54.840 -0.093 0.000 0.871 79 L CB -0.081 41.859 42.059 -0.199 0.000 1.121 79 L HN 0.445 nan 8.230 nan 0.000 0.501 80 F N -0.862 119.092 119.950 0.005 0.000 2.509 80 F HA -0.372 4.155 4.527 0.000 0.000 0.731 80 F C 1.687 177.487 175.800 0.001 0.000 0.486 80 F CA 1.530 59.532 58.000 0.004 0.000 0.852 80 F CB -1.196 37.809 39.000 0.008 0.000 1.685 80 F HN 0.554 nan 8.300 nan 0.000 0.274 81 N N 0.111 118.936 118.700 0.209 0.000 2.207 81 N HA -0.008 4.732 4.740 -0.000 0.000 0.182 81 N C 1.603 177.146 175.510 0.054 0.000 1.020 81 N CA 1.772 54.885 53.050 0.105 0.000 0.858 81 N CB -0.064 38.471 38.487 0.079 0.000 0.991 81 N HN 0.700 nan 8.380 nan 0.000 0.427 82 E N -0.827 119.396 120.200 0.038 0.000 2.592 82 E HA 0.141 4.491 4.350 -0.000 0.000 0.184 82 E C 1.408 177.989 176.600 -0.032 0.000 1.056 82 E CA -0.290 56.109 56.400 -0.002 0.000 1.151 82 E CB -0.005 29.695 29.700 -0.001 0.000 1.435 82 E HN -0.131 nan 8.360 nan 0.000 0.496 83 L N 1.431 122.643 121.223 -0.018 0.000 2.042 83 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 83 L C 2.188 179.075 176.870 0.027 0.000 1.076 83 L CA 2.203 57.046 54.840 0.004 0.000 0.749 83 L CB -1.322 40.785 42.059 0.080 0.000 0.893 83 L HN 0.349 nan 8.230 nan 0.000 0.432 84 G N 0.456 109.233 108.800 -0.038 0.000 2.639 84 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 84 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 84 G C -0.553 174.347 174.900 -0.000 0.000 1.267 84 G CA 1.112 46.176 45.100 -0.060 0.000 0.801 84 G HN 0.350 nan 8.290 nan 0.000 0.592 85 P HA -0.212 nan 4.420 nan 0.000 0.216 85 P C 1.715 178.990 177.300 -0.041 0.000 1.154 85 P CA 1.784 64.882 63.100 -0.003 0.000 0.865 85 P CB -0.198 31.501 31.700 -0.003 0.000 0.789 86 R N -0.228 120.199 120.500 -0.121 0.000 2.133 86 R HA -0.171 4.169 4.340 -0.000 0.000 0.245 86 R C 1.700 177.829 176.300 -0.285 0.000 1.137 86 R CA 1.957 57.887 56.100 -0.284 0.000 0.947 86 R CB -1.001 28.990 30.300 -0.515 0.000 0.865 86 R HN 0.113 nan 8.270 nan 0.000 0.437 87 F N 0.227 120.183 119.950 0.011 0.000 2.660 87 F HA 0.377 4.904 4.527 -0.000 0.000 0.302 87 F C 1.706 177.560 175.800 0.090 0.000 1.103 87 F CA 0.100 58.151 58.000 0.086 0.000 1.340 87 F CB 0.146 39.203 39.000 0.095 0.000 1.048 87 F HN 0.163 nan 8.300 nan 0.000 0.551 88 A N -0.181 122.734 122.820 0.158 0.000 2.139 88 A HA -0.144 4.176 4.320 -0.000 0.000 0.221 88 A C 1.524 179.183 177.584 0.124 0.000 1.159 88 A CA 1.695 53.801 52.037 0.116 0.000 0.662 88 A CB -0.750 18.287 19.000 0.061 0.000 0.796 88 A HN 0.262 nan 8.150 nan 0.000 0.463 89 S N -1.448 114.335 115.700 0.139 0.000 2.474 89 S HA 0.587 5.057 4.470 -0.000 0.000 0.224 89 S C -0.313 174.358 174.600 0.119 0.000 1.209 89 S CA -0.661 57.602 58.200 0.105 0.000 1.212 89 S CB 0.082 63.323 63.200 0.068 0.000 1.137 89 S HN 0.456 nan 8.310 nan 0.000 0.446 90 R N 0.467 121.064 120.500 0.162 0.000 2.514 90 R HA 0.696 5.036 4.340 -0.000 0.000 0.296 90 R C 1.101 177.414 176.300 0.022 0.000 1.012 90 R CA -0.017 56.150 56.100 0.112 0.000 0.897 90 R CB 1.074 31.500 30.300 0.210 0.000 1.184 90 R HN 0.273 nan 8.270 nan 0.000 0.440 91 A N 3.239 126.034 122.820 -0.041 0.000 1.873 91 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 91 A C 1.022 178.491 177.584 -0.190 0.000 1.269 91 A CA 2.191 54.181 52.037 -0.079 0.000 0.671 91 A CB -0.722 18.228 19.000 -0.083 0.000 0.842 91 A HN 0.853 nan 8.150 nan 0.000 0.460 92 G N -5.327 103.236 108.800 -0.394 0.000 2.619 92 G HA2 0.521 4.481 3.960 -0.000 0.000 0.146 92 G HA3 0.521 4.481 3.960 -0.000 0.000 0.146 92 G C 0.778 175.141 174.900 -0.894 0.000 1.192 92 G CA 0.671 45.248 45.100 -0.872 0.000 1.063 92 G HN 1.873 nan 8.290 nan 0.000 0.538 93 G N -0.778 107.618 108.800 -0.674 0.000 2.366 93 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.299 93 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.299 93 G C 0.511 175.161 174.900 -0.417 0.000 1.020 93 G CA 1.064 45.924 45.100 -0.400 0.000 1.026 93 G HN 1.031 nan 8.290 nan 0.000 0.512 94 Y N -0.311 119.791 120.300 -0.329 0.000 2.584 94 Y HA 0.343 4.893 4.550 0.000 0.000 0.317 94 Y C 1.680 177.377 175.900 -0.339 0.000 1.208 94 Y CA 0.893 58.596 58.100 -0.663 0.000 1.299 94 Y CB 0.177 37.926 38.460 -1.185 0.000 1.047 94 Y HN 0.247 nan 8.280 nan 0.000 0.506 95 T N 0.799 115.311 114.554 -0.070 0.000 2.993 95 T HA 0.539 4.889 4.350 -0.000 0.000 0.312 95 T C -0.953 173.749 174.700 0.002 0.000 1.115 95 T CA -1.060 61.040 62.100 0.001 0.000 1.027 95 T CB 1.536 70.408 68.868 0.006 0.000 1.116 95 T HN 0.318 nan 8.240 nan 0.000 0.464 96 R N 2.867 123.387 120.500 0.032 0.000 2.686 96 R HA 0.790 5.130 4.340 -0.000 0.000 0.283 96 R C -1.283 175.042 176.300 0.041 0.000 0.978 96 R CA -0.910 55.206 56.100 0.026 0.000 0.897 96 R CB 1.306 31.624 30.300 0.029 0.000 1.192 96 R HN 0.465 nan 8.270 nan 0.000 0.457 97 I N 3.642 124.231 120.570 0.033 0.000 2.392 97 I HA 0.311 4.481 4.170 -0.000 0.000 0.295 97 I C -0.474 175.673 176.117 0.050 0.000 0.985 97 I CA -1.148 60.179 61.300 0.045 0.000 1.221 97 I CB 1.744 39.761 38.000 0.028 0.000 1.366 97 I HN 0.470 nan 8.210 nan 0.000 0.467 98 L N 6.755 128.028 121.223 0.084 0.000 2.353 98 L HA 0.372 4.712 4.340 -0.000 0.000 0.270 98 L C -0.275 176.658 176.870 0.106 0.000 1.003 98 L CA -0.751 54.142 54.840 0.088 0.000 0.862 98 L CB 1.095 43.208 42.059 0.090 0.000 1.221 98 L HN 0.501 nan 8.230 nan 0.000 0.430 99 K N 1.740 122.170 120.400 0.051 0.000 2.448 99 K HA 0.128 4.448 4.320 -0.000 0.000 0.278 99 K C 0.601 177.229 176.600 0.045 0.000 1.009 99 K CA -0.151 56.145 56.287 0.016 0.000 0.995 99 K CB 0.776 33.267 32.500 -0.013 0.000 0.917 99 K HN 0.814 nan 8.250 nan 0.000 0.481 100 C N -0.381 118.927 119.300 0.014 0.000 3.772 100 C HA 0.362 4.822 4.460 -0.000 0.000 0.293 100 C C 0.699 175.684 174.990 -0.008 0.000 1.659 100 C CA -0.237 58.818 59.018 0.062 0.000 1.810 100 C CB -0.915 26.935 27.740 0.183 0.000 3.059 100 C HN 1.018 nan 8.230 nan 0.000 0.617 101 G N 1.572 110.273 108.800 -0.164 0.000 3.106 101 G HA2 0.118 4.078 3.960 -0.000 0.000 0.352 101 G HA3 0.118 4.078 3.960 -0.000 0.000 0.352 101 G C -0.489 174.309 174.900 -0.171 0.000 0.563 101 G CA 0.408 45.273 45.100 -0.391 0.000 0.945 101 G HN 1.596 nan 8.290 nan 0.000 0.470 102 F N -1.450 118.494 119.950 -0.011 0.000 2.160 102 F HA -0.130 4.397 4.527 -0.000 0.000 0.500 102 F C 0.675 176.465 175.800 -0.017 0.000 1.264 102 F CA 0.722 58.715 58.000 -0.011 0.000 1.610 102 F CB -0.827 38.171 39.000 -0.004 0.000 2.559 102 F HN 0.991 nan 8.300 nan 0.000 0.729 103 R N 2.696 123.257 120.500 0.103 0.000 2.265 103 R HA 0.706 5.046 4.340 -0.000 0.000 0.314 103 R C 1.110 177.449 176.300 0.065 0.000 1.053 103 R CA 0.362 56.491 56.100 0.048 0.000 0.931 103 R CB 1.290 31.590 30.300 0.001 0.000 1.024 103 R HN 0.701 nan 8.270 nan 0.000 0.457 104 A N 3.983 126.831 122.820 0.046 0.000 1.898 104 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 104 A C 1.982 179.582 177.584 0.027 0.000 1.181 104 A CA 1.568 53.628 52.037 0.039 0.000 0.620 104 A CB -0.950 18.066 19.000 0.027 0.000 0.819 104 A HN 0.950 nan 8.150 nan 0.000 0.442 105 G N 0.034 108.844 108.800 0.017 0.000 2.462 105 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.220 105 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.220 105 G C 0.787 175.695 174.900 0.013 0.000 1.121 105 G CA 1.664 46.770 45.100 0.011 0.000 0.758 105 G HN 0.737 nan 8.290 nan 0.000 0.559 106 D N -2.964 117.449 120.400 0.022 0.000 2.583 106 D HA -0.027 4.613 4.640 -0.000 0.000 0.282 106 D C 0.443 176.769 176.300 0.045 0.000 1.485 106 D CA -0.199 53.815 54.000 0.023 0.000 0.834 106 D CB -1.815 38.992 40.800 0.011 0.000 1.258 106 D HN 0.256 nan 8.370 nan 0.000 0.470 107 N N 0.034 118.777 118.700 0.071 0.000 2.735 107 N HA -0.232 4.508 4.740 -0.000 0.000 0.248 107 N C -0.638 174.978 175.510 0.176 0.000 1.083 107 N CA 0.393 53.525 53.050 0.137 0.000 0.703 107 N CB -0.925 37.618 38.487 0.093 0.000 1.005 107 N HN 0.468 nan 8.380 nan 0.000 0.550 108 A N 1.244 124.121 122.820 0.094 0.000 2.289 108 A HA 0.461 4.781 4.320 -0.000 0.000 0.298 108 A C -2.023 175.522 177.584 -0.065 0.000 1.208 108 A CA -1.181 50.874 52.037 0.031 0.000 0.845 108 A CB 0.636 19.630 19.000 -0.011 0.000 1.125 108 A HN 0.241 nan 8.150 nan 0.000 0.517 109 P HA 0.014 nan 4.420 nan 0.000 0.260 109 P C -0.544 176.565 177.300 -0.319 0.000 1.172 109 P CA 0.739 63.557 63.100 -0.470 0.000 0.760 109 P CB 0.410 31.931 31.700 -0.298 0.000 0.773 110 M N 2.090 121.471 119.600 -0.365 0.000 2.821 110 M HA 0.781 5.261 4.480 -0.000 0.000 0.304 110 M C -0.109 176.074 176.300 -0.195 0.000 1.233 110 M CA -0.925 54.235 55.300 -0.232 0.000 0.851 110 M CB 2.345 34.820 32.600 -0.208 0.000 1.723 110 M HN 0.439 nan 8.290 nan 0.000 0.493 111 A N 0.748 123.461 122.820 -0.178 0.000 2.594 111 A HA 0.651 4.971 4.320 -0.000 0.000 0.296 111 A C -2.196 175.303 177.584 -0.142 0.000 1.056 111 A CA -0.677 51.296 52.037 -0.106 0.000 0.693 111 A CB 0.875 19.846 19.000 -0.049 0.000 1.278 111 A HN 0.679 nan 8.150 nan 0.000 0.408 112 Y N 0.809 121.096 120.300 -0.021 0.000 2.301 112 Y HA 0.639 5.189 4.550 -0.000 0.000 0.325 112 Y C 0.516 176.418 175.900 0.003 0.000 1.203 112 Y CA 0.080 58.176 58.100 -0.006 0.000 1.255 112 Y CB 1.413 39.872 38.460 -0.002 0.000 1.232 112 Y HN 0.673 nan 8.280 nan 0.000 0.501 113 I N 3.631 124.300 120.570 0.165 0.000 2.533 113 I HA 0.423 4.593 4.170 -0.000 0.000 0.290 113 I C -1.437 174.754 176.117 0.123 0.000 1.056 113 I CA -0.529 60.840 61.300 0.115 0.000 1.057 113 I CB 1.698 39.744 38.000 0.077 0.000 1.240 113 I HN 0.893 nan 8.210 nan 0.000 0.423 114 E N 7.168 127.432 120.200 0.106 0.000 2.408 114 E HA 0.477 4.827 4.350 -0.000 0.000 0.275 114 E C -1.703 174.965 176.600 0.113 0.000 0.935 114 E CA -1.011 55.455 56.400 0.109 0.000 0.775 114 E CB 2.231 31.988 29.700 0.094 0.000 1.277 114 E HN 0.564 nan 8.360 nan 0.000 0.455 115 L N 1.510 122.820 121.223 0.145 0.000 2.439 115 L HA 0.177 4.517 4.340 -0.000 0.000 0.269 115 L C 0.369 177.381 176.870 0.236 0.000 1.179 115 L CA -0.785 54.190 54.840 0.225 0.000 0.828 115 L CB 1.158 43.389 42.059 0.286 0.000 1.106 115 L HN 0.493 nan 8.230 nan 0.000 0.467 116 V N 3.458 123.574 119.914 0.337 0.000 2.096 116 V HA 0.171 4.291 4.120 -0.000 0.000 0.259 116 V C -0.293 175.916 176.094 0.191 0.000 1.420 116 V CA 0.870 63.313 62.300 0.238 0.000 1.336 116 V CB -0.895 31.050 31.823 0.204 0.000 1.394 116 V HN 1.125 nan 8.190 nan 0.000 0.494 117 D N 2.267 122.732 120.400 0.109 0.000 2.082 117 D HA -0.108 4.532 4.640 -0.000 0.000 0.804 117 D C 1.200 177.512 176.300 0.019 0.000 0.317 117 D CA 0.241 54.263 54.000 0.036 0.000 1.296 117 D CB -0.419 40.367 40.800 -0.024 0.000 1.150 117 D HN 0.377 nan 8.370 nan 0.000 0.349 118 R N -0.016 120.502 120.500 0.030 0.000 1.258 118 R HA -0.352 3.988 4.340 -0.000 0.000 0.031 118 R C 1.366 177.669 176.300 0.005 0.000 0.958 118 R CA 3.016 59.133 56.100 0.028 0.000 1.916 118 R CB -2.347 27.977 30.300 0.039 0.000 0.240 118 R HN 0.655 nan 8.270 nan 0.000 0.707 119 S N 0.278 115.978 115.700 -0.000 0.000 4.157 119 S HA -0.370 4.100 4.470 -0.000 0.000 0.539 119 S C 0.366 174.970 174.600 0.006 0.000 1.854 119 S CA 2.746 60.944 58.200 -0.003 0.000 4.235 119 S CB -1.021 62.171 63.200 -0.013 0.000 0.383 119 S HN 0.721 nan 8.310 nan 0.000 0.457 120 E N 0.000 120.203 120.200 0.006 0.000 2.725 120 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 120 E CA 0.000 56.409 56.400 0.014 0.000 0.976 120 E CB 0.000 29.717 29.700 0.028 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440