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 2i2t_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 0.000 176.202 176.300 -0.163 0.000 1.140 1 M CA 0.000 55.154 55.300 -0.243 0.000 0.988 1 M CB 0.000 32.275 32.600 -0.541 0.000 1.302 2 R N 0.975 121.436 120.500 -0.065 0.000 3.603 2 R HA -0.118 4.222 4.340 0.000 0.000 0.479 2 R C -0.720 175.651 176.300 0.118 0.000 0.745 2 R CA 1.243 57.358 56.100 0.026 0.000 1.476 2 R CB -1.897 28.426 30.300 0.038 0.000 2.147 2 R HN 0.573 nan 8.270 nan 0.000 0.447 3 H N 2.922 121.992 119.070 0.000 0.000 3.254 3 H HA -0.001 4.555 4.556 0.000 0.000 0.253 3 H C 1.122 176.450 175.328 -0.001 0.000 0.853 3 H CA 1.519 57.567 56.048 -0.001 0.000 1.404 3 H CB 0.080 29.842 29.762 -0.001 0.000 1.483 3 H HN 0.120 nan 8.280 nan 0.000 0.522 4 R N 0.474 121.030 120.500 0.093 0.000 3.951 4 R HA -0.192 4.148 4.340 0.000 0.000 0.352 4 R C 0.042 176.365 176.300 0.037 0.000 1.178 4 R CA 0.685 56.810 56.100 0.041 0.000 0.949 4 R CB -1.390 28.929 30.300 0.031 0.000 1.452 4 R HN 0.551 nan 8.270 nan 0.000 0.540 5 K N 0.521 120.948 120.400 0.046 0.000 2.098 5 K HA 0.460 4.780 4.320 0.000 0.000 0.244 5 K C 0.420 177.033 176.600 0.020 0.000 1.014 5 K CA -0.097 56.208 56.287 0.030 0.000 0.917 5 K CB 1.307 33.825 32.500 0.031 0.000 1.072 5 K HN 0.027 nan 8.250 nan 0.000 0.477 6 S N -0.846 114.862 115.700 0.013 0.000 2.627 6 S HA 0.683 5.153 4.470 0.000 0.000 0.283 6 S C -1.367 173.237 174.600 0.007 0.000 1.127 6 S CA 0.145 58.349 58.200 0.006 0.000 0.863 6 S CB 1.605 64.803 63.200 -0.004 0.000 1.121 6 S HN 0.883 nan 8.310 nan 0.000 0.479 7 G N 3.013 111.815 108.800 0.003 0.000 3.445 7 G HA2 -0.133 3.827 3.960 0.000 0.000 0.680 7 G HA3 -0.133 3.827 3.960 0.000 0.000 0.680 7 G C -0.768 174.152 174.900 0.034 0.000 0.972 7 G CA -0.593 44.513 45.100 0.009 0.000 0.798 7 G HN 0.806 nan 8.290 nan 0.000 0.461 8 R N 1.747 122.279 120.500 0.052 0.000 2.489 8 R HA 0.222 4.562 4.340 0.000 0.000 0.287 8 R C 1.737 178.090 176.300 0.088 0.000 1.053 8 R CA 0.454 56.594 56.100 0.068 0.000 1.036 8 R CB 0.589 30.939 30.300 0.083 0.000 0.966 8 R HN 0.863 nan 8.270 nan 0.000 0.432 9 Q N 3.367 123.205 119.800 0.064 0.000 2.451 9 Q HA 0.004 4.344 4.340 0.000 0.000 0.206 9 Q C 0.350 176.386 176.000 0.061 0.000 0.947 9 Q CA 0.025 55.867 55.803 0.065 0.000 0.937 9 Q CB 0.177 28.940 28.738 0.043 0.000 1.025 9 Q HN 0.394 nan 8.270 nan 0.000 0.511 10 L N 0.298 121.551 121.223 0.051 0.000 7.212 10 L HA -0.352 3.988 4.340 0.000 0.000 0.055 10 L C -0.542 176.341 176.870 0.022 0.000 1.466 10 L CA 1.784 56.639 54.840 0.024 0.000 1.613 10 L CB -1.462 40.592 42.059 -0.009 0.000 2.769 10 L HN 0.670 nan 8.230 nan 0.000 1.110 11 N N -0.137 118.576 118.700 0.021 0.000 2.818 11 N HA 0.501 5.241 4.740 0.000 0.000 0.301 11 N C -0.337 175.200 175.510 0.045 0.000 1.821 11 N CA -0.366 52.699 53.050 0.024 0.000 0.930 11 N CB 0.912 39.404 38.487 0.009 0.000 1.263 11 N HN 0.284 nan 8.380 nan 0.000 0.487 12 R N -0.219 120.316 120.500 0.057 0.000 2.944 12 R HA 0.256 4.596 4.340 0.000 0.000 0.270 12 R C -0.898 175.431 176.300 0.049 0.000 0.989 12 R CA -0.633 55.499 56.100 0.053 0.000 0.853 12 R CB 0.065 30.469 30.300 0.174 0.000 1.430 12 R HN 0.089 nan 8.270 nan 0.000 0.450 13 N N -0.698 118.019 118.700 0.028 0.000 2.256 13 N HA -0.022 4.718 4.740 0.000 0.000 0.252 13 N C 0.297 175.847 175.510 0.068 0.000 1.274 13 N CA 0.655 53.724 53.050 0.033 0.000 0.872 13 N CB -0.192 38.302 38.487 0.013 0.000 0.982 13 N HN 0.442 nan 8.380 nan 0.000 0.445 14 S N -1.891 113.844 115.700 0.059 0.000 2.603 14 S HA 0.117 4.587 4.470 0.000 0.000 0.232 14 S C 1.190 175.835 174.600 0.075 0.000 1.016 14 S CA 0.195 58.435 58.200 0.067 0.000 0.976 14 S CB -0.373 62.854 63.200 0.045 0.000 0.921 14 S HN 0.544 nan 8.310 nan 0.000 0.516 15 S N -0.772 114.974 115.700 0.077 0.000 2.483 15 S HA 0.152 4.622 4.470 0.000 0.000 0.221 15 S C 1.575 176.254 174.600 0.132 0.000 1.030 15 S CA 0.113 58.359 58.200 0.076 0.000 0.925 15 S CB -0.734 62.493 63.200 0.045 0.000 0.795 15 S HN 0.705 nan 8.310 nan 0.000 0.511 16 H N 1.327 120.399 119.070 0.003 0.000 2.343 16 H HA 0.235 4.791 4.556 0.000 0.000 0.303 16 H C 0.939 176.262 175.328 -0.009 0.000 1.068 16 H CA 0.461 56.497 56.048 -0.021 0.000 1.359 16 H CB 0.169 29.904 29.762 -0.045 0.000 1.402 16 H HN 0.286 nan 8.280 nan 0.000 0.515 17 R N 1.046 121.618 120.500 0.120 0.000 4.054 17 R HA 0.025 4.365 4.340 0.000 0.000 0.227 17 R C 0.141 176.591 176.300 0.250 0.000 1.902 17 R CA 0.285 56.500 56.100 0.191 0.000 1.590 17 R CB 0.156 30.595 30.300 0.232 0.000 1.245 17 R HN 0.445 nan 8.270 nan 0.000 0.647 18 Q N -1.290 118.609 119.800 0.166 0.000 2.010 18 Q HA 0.150 4.490 4.340 0.000 0.000 0.219 18 Q C -0.662 175.391 176.000 0.089 0.000 0.811 18 Q CA 0.125 56.004 55.803 0.128 0.000 0.959 18 Q CB 1.443 30.233 28.738 0.085 0.000 1.297 18 Q HN 0.399 nan 8.270 nan 0.000 0.385 19 A N -0.234 122.632 122.820 0.076 0.000 1.461 19 A HA 0.019 4.339 4.320 0.000 0.000 0.209 19 A C 1.198 178.774 177.584 -0.014 0.000 1.769 19 A CA 0.626 52.687 52.037 0.041 0.000 1.456 19 A CB -0.590 18.446 19.000 0.060 0.000 1.363 19 A HN 0.282 nan 8.150 nan 0.000 0.395 20 M N -0.799 118.709 119.600 -0.154 0.000 2.549 20 M HA 0.336 4.816 4.480 0.000 0.000 0.260 20 M C 1.238 177.397 176.300 -0.235 0.000 1.076 20 M CA 1.857 56.976 55.300 -0.301 0.000 1.090 20 M CB -0.754 31.423 32.600 -0.704 0.000 1.418 20 M HN 0.331 nan 8.290 nan 0.000 0.486 21 F N -0.208 119.684 119.950 -0.095 0.000 2.315 21 F HA 0.263 4.790 4.527 0.000 0.000 0.284 21 F C 2.688 178.468 175.800 -0.032 0.000 1.049 21 F CA -0.001 57.963 58.000 -0.060 0.000 1.323 21 F CB -0.171 38.798 39.000 -0.051 0.000 1.113 21 F HN 0.030 nan 8.300 nan 0.000 0.544 22 R N 0.858 121.472 120.500 0.191 0.000 2.139 22 R HA -0.209 4.131 4.340 0.000 0.000 0.243 22 R C 1.550 177.899 176.300 0.081 0.000 1.145 22 R CA 2.022 58.182 56.100 0.101 0.000 0.976 22 R CB -0.305 30.034 30.300 0.064 0.000 0.866 22 R HN 0.251 nan 8.270 nan 0.000 0.449 23 N N 0.602 119.342 118.700 0.067 0.000 2.083 23 N HA -0.175 4.565 4.740 0.000 0.000 0.190 23 N C 1.668 177.214 175.510 0.060 0.000 1.047 23 N CA 1.659 54.738 53.050 0.049 0.000 0.845 23 N CB -0.439 38.059 38.487 0.018 0.000 1.025 23 N HN 0.208 nan 8.380 nan 0.000 0.428 24 M N 0.588 120.223 119.600 0.058 0.000 2.260 24 M HA -0.163 4.317 4.480 0.000 0.000 0.261 24 M C 1.664 178.021 176.300 0.095 0.000 1.066 24 M CA 1.400 56.741 55.300 0.067 0.000 1.082 24 M CB 0.024 32.671 32.600 0.078 0.000 1.388 24 M HN 0.201 nan 8.290 nan 0.000 0.419 25 A N 0.262 123.146 122.820 0.106 0.000 1.835 25 A HA -0.064 4.256 4.320 0.000 0.000 0.215 25 A C 2.326 179.957 177.584 0.079 0.000 1.199 25 A CA 1.913 54.001 52.037 0.084 0.000 0.615 25 A CB -1.807 17.235 19.000 0.069 0.000 0.838 25 A HN 0.610 nan 8.150 nan 0.000 0.444 26 G N -1.008 107.841 108.800 0.081 0.000 2.422 26 G HA2 -0.139 3.821 3.960 0.000 0.000 0.218 26 G HA3 -0.139 3.821 3.960 0.000 0.000 0.218 26 G C 1.757 176.728 174.900 0.119 0.000 1.146 26 G CA 1.306 46.460 45.100 0.089 0.000 0.769 26 G HN 0.478 nan 8.290 nan 0.000 0.547 27 S N -0.070 115.701 115.700 0.119 0.000 2.419 27 S HA -0.019 4.451 4.470 0.000 0.000 0.235 27 S C 2.077 176.786 174.600 0.181 0.000 1.019 27 S CA 0.697 58.987 58.200 0.151 0.000 0.982 27 S CB -0.143 63.087 63.200 0.051 0.000 0.789 27 S HN 0.375 nan 8.310 nan 0.000 0.490 28 L N 1.065 122.366 121.223 0.129 0.000 2.023 28 L HA -0.080 4.261 4.340 0.000 0.000 0.205 28 L C 2.112 179.062 176.870 0.134 0.000 1.073 28 L CA 1.125 56.039 54.840 0.123 0.000 0.745 28 L CB -0.421 41.693 42.059 0.091 0.000 0.900 28 L HN 0.172 nan 8.230 nan 0.000 0.435 29 V N -0.176 119.802 119.914 0.106 0.000 2.220 29 V HA -0.317 3.803 4.120 0.000 0.000 0.246 29 V C 2.664 178.800 176.094 0.070 0.000 1.049 29 V CA 1.840 64.188 62.300 0.081 0.000 1.003 29 V CB -0.978 30.878 31.823 0.056 0.000 0.634 29 V HN 0.490 nan 8.190 nan 0.000 0.444 30 R N -0.414 120.131 120.500 0.075 0.000 2.244 30 R HA -0.203 4.137 4.340 0.000 0.000 0.252 30 R C 1.739 177.893 176.300 -0.244 0.000 1.177 30 R CA 1.997 58.077 56.100 -0.034 0.000 1.004 30 R CB -0.470 29.863 30.300 0.055 0.000 0.873 30 R HN 0.786 nan 8.270 nan 0.000 0.469 31 H N -1.745 117.351 119.070 0.043 0.000 3.233 31 H HA 0.226 4.782 4.556 0.000 0.000 0.263 31 H C 0.343 175.701 175.328 0.049 0.000 1.168 31 H CA 0.129 56.204 56.048 0.044 0.000 1.159 31 H CB 0.786 30.577 29.762 0.048 0.000 1.593 31 H HN 0.113 nan 8.280 nan 0.000 0.580 32 E N -0.787 119.499 120.200 0.143 0.000 3.904 32 E HA -0.237 4.113 4.350 0.000 0.000 0.316 32 E C -0.076 176.598 176.600 0.123 0.000 0.643 32 E CA 1.660 58.129 56.400 0.116 0.000 1.129 32 E CB -1.477 28.272 29.700 0.082 0.000 1.635 32 E HN 0.523 nan 8.360 nan 0.000 0.424 33 I N -2.436 118.222 120.570 0.147 0.000 2.994 33 I HA 0.742 4.912 4.170 0.000 0.000 0.306 33 I C -0.639 175.573 176.117 0.158 0.000 1.195 33 I CA -1.085 60.300 61.300 0.143 0.000 1.001 33 I CB 2.032 40.100 38.000 0.114 0.000 1.244 33 I HN -0.023 nan 8.210 nan 0.000 0.437 34 I N 1.762 122.446 120.570 0.190 0.000 2.785 34 I HA 0.365 4.535 4.170 0.000 0.000 0.293 34 I C -1.551 174.631 176.117 0.108 0.000 1.446 34 I CA -0.740 60.636 61.300 0.127 0.000 1.028 34 I CB 2.659 40.700 38.000 0.068 0.000 1.349 34 I HN 0.701 nan 8.210 nan 0.000 0.438 35 K N 3.377 123.759 120.400 -0.029 0.000 2.235 35 K HA 0.858 5.178 4.320 0.000 0.000 0.266 35 K C -0.594 175.918 176.600 -0.147 0.000 0.980 35 K CA -0.624 55.515 56.287 -0.247 0.000 0.849 35 K CB 2.150 34.434 32.500 -0.359 0.000 1.098 35 K HN 0.490 nan 8.250 nan 0.000 0.445 36 T N 0.324 114.795 114.554 -0.138 0.000 2.693 36 T HA 0.276 4.626 4.350 0.000 0.000 0.304 36 T C -1.093 173.567 174.700 -0.068 0.000 1.471 36 T CA -0.838 61.212 62.100 -0.083 0.000 0.993 36 T CB 0.949 69.791 68.868 -0.043 0.000 1.554 36 T HN 0.631 nan 8.240 nan 0.000 0.496 37 T N 3.304 117.829 114.554 -0.048 0.000 2.867 37 T HA 0.131 4.481 4.350 0.000 0.000 0.297 37 T C 1.674 176.370 174.700 -0.007 0.000 0.989 37 T CA -0.084 61.997 62.100 -0.031 0.000 1.159 37 T CB 0.479 69.327 68.868 -0.033 0.000 0.928 37 T HN 0.560 nan 8.240 nan 0.000 0.538 38 L N 5.659 126.883 121.223 0.001 0.000 2.064 38 L HA -0.057 4.283 4.340 0.000 0.000 0.216 38 L C -0.971 175.916 176.870 0.028 0.000 1.077 38 L CA 2.124 56.975 54.840 0.018 0.000 0.766 38 L CB -1.689 40.387 42.059 0.028 0.000 0.890 38 L HN 0.449 nan 8.230 nan 0.000 0.435 39 P HA -0.177 nan 4.420 nan 0.000 0.215 39 P C 1.410 178.753 177.300 0.073 0.000 1.157 39 P CA 1.835 64.957 63.100 0.038 0.000 0.868 39 P CB -0.100 31.614 31.700 0.023 0.000 0.788 40 K N -0.614 119.824 120.400 0.063 0.000 2.097 40 K HA -0.051 4.269 4.320 0.000 0.000 0.205 40 K C 2.123 178.828 176.600 0.174 0.000 1.050 40 K CA 1.504 57.864 56.287 0.121 0.000 0.938 40 K CB -0.703 31.802 32.500 0.009 0.000 0.718 40 K HN 0.054 nan 8.250 nan 0.000 0.442 41 A N 2.086 124.960 122.820 0.090 0.000 1.858 41 A HA -0.140 4.180 4.320 0.000 0.000 0.216 41 A C 1.540 179.159 177.584 0.059 0.000 1.190 41 A CA 1.213 53.294 52.037 0.074 0.000 0.617 41 A CB -0.300 18.727 19.000 0.046 0.000 0.827 41 A HN 0.152 nan 8.150 nan 0.000 0.443 42 K N -0.124 120.304 120.400 0.047 0.000 3.319 42 K HA 0.016 4.336 4.320 0.000 0.000 0.296 42 K C 0.149 176.760 176.600 0.019 0.000 0.916 42 K CA 0.304 56.605 56.287 0.024 0.000 1.103 42 K CB 0.011 32.524 32.500 0.022 0.000 1.142 42 K HN 0.446 nan 8.250 nan 0.000 0.416 43 E N -1.179 119.031 120.200 0.016 0.000 2.895 43 E HA -0.056 4.294 4.350 0.000 0.000 0.254 43 E C 1.180 177.644 176.600 -0.226 0.000 1.139 43 E CA 0.064 56.423 56.400 -0.068 0.000 1.832 43 E CB -0.451 29.318 29.700 0.115 0.000 2.683 43 E HN 0.179 nan 8.360 nan 0.000 1.040 44 L N 2.702 123.886 121.223 -0.066 0.000 2.261 44 L HA -0.056 4.284 4.340 0.000 0.000 0.216 44 L C 2.398 179.213 176.870 -0.093 0.000 1.114 44 L CA 1.841 56.634 54.840 -0.078 0.000 0.777 44 L CB -0.243 41.892 42.059 0.127 0.000 0.910 44 L HN 0.048 nan 8.230 nan 0.000 0.440 45 R N -0.476 119.982 120.500 -0.070 0.000 2.075 45 R HA -0.097 4.243 4.340 0.000 0.000 0.232 45 R C 2.153 178.391 176.300 -0.103 0.000 1.126 45 R CA 1.181 57.241 56.100 -0.068 0.000 0.963 45 R CB -0.198 30.069 30.300 -0.055 0.000 0.858 45 R HN 0.355 nan 8.270 nan 0.000 0.435 46 R N 0.246 120.664 120.500 -0.136 0.000 2.328 46 R HA -0.018 4.322 4.340 0.000 0.000 0.207 46 R C 1.763 177.964 176.300 -0.166 0.000 1.056 46 R CA 0.620 56.633 56.100 -0.145 0.000 1.016 46 R CB 0.237 30.445 30.300 -0.153 0.000 0.872 46 R HN 0.194 nan 8.270 nan 0.000 0.471 47 V N -0.218 119.579 119.914 -0.196 0.000 2.602 47 V HA -0.007 4.113 4.120 0.000 0.000 0.235 47 V C 1.072 177.113 176.094 -0.088 0.000 1.087 47 V CA 0.593 62.784 62.300 -0.182 0.000 1.117 47 V CB 0.219 31.879 31.823 -0.273 0.000 0.820 47 V HN -0.128 nan 8.190 nan 0.000 0.490 48 V N 1.907 121.784 119.914 -0.061 0.000 2.153 48 V HA 0.320 4.440 4.120 0.000 0.000 0.250 48 V C 0.658 176.753 176.094 0.002 0.000 1.334 48 V CA 0.577 62.867 62.300 -0.016 0.000 1.249 48 V CB -0.589 31.239 31.823 0.008 0.000 1.371 48 V HN 0.579 nan 8.190 nan 0.000 0.498 49 E N 2.486 122.698 120.200 0.019 0.000 2.321 49 E HA 0.034 4.384 4.350 0.000 0.000 0.256 49 E C -1.618 175.046 176.600 0.106 0.000 1.101 49 E CA 0.111 56.561 56.400 0.083 0.000 1.790 49 E CB 0.053 29.712 29.700 -0.068 0.000 3.331 49 E HN 0.483 nan 8.360 nan 0.000 1.027 50 P HA -0.040 nan 4.420 nan 0.000 0.229 50 P C 1.389 178.706 177.300 0.029 0.000 1.160 50 P CA 0.786 63.901 63.100 0.025 0.000 0.777 50 P CB 0.189 31.882 31.700 -0.012 0.000 0.814 51 L N -1.185 120.043 121.223 0.010 0.000 2.162 51 L HA 0.032 4.372 4.340 0.000 0.000 0.205 51 L C 2.072 178.887 176.870 -0.092 0.000 1.086 51 L CA 1.457 56.276 54.840 -0.034 0.000 0.778 51 L CB -0.777 41.260 42.059 -0.037 0.000 0.928 51 L HN -0.104 nan 8.230 nan 0.000 0.446 52 I N -1.467 119.071 120.570 -0.053 0.000 2.353 52 I HA -0.232 3.938 4.170 0.000 0.000 0.248 52 I C 2.032 178.083 176.117 -0.111 0.000 1.119 52 I CA 1.123 62.328 61.300 -0.160 0.000 1.417 52 I CB -0.420 37.384 38.000 -0.328 0.000 1.078 52 I HN 0.190 nan 8.210 nan 0.000 0.421 53 T N 1.387 116.011 114.554 0.116 0.000 2.803 53 T HA -0.178 4.172 4.350 0.000 0.000 0.269 53 T C 1.762 176.509 174.700 0.078 0.000 1.052 53 T CA 1.193 63.396 62.100 0.172 0.000 1.136 53 T CB -0.223 68.761 68.868 0.193 0.000 0.864 53 T HN 0.184 nan 8.240 nan 0.000 0.467 54 L N 0.996 122.240 121.223 0.035 0.000 2.313 54 L HA 0.385 4.725 4.340 0.000 0.000 0.214 54 L C 2.378 179.289 176.870 0.069 0.000 1.119 54 L CA 0.933 55.816 54.840 0.072 0.000 0.809 54 L CB -0.751 41.351 42.059 0.071 0.000 0.933 54 L HN 0.157 nan 8.230 nan 0.000 0.449 55 A N -0.528 122.182 122.820 -0.184 0.000 2.015 55 A HA -0.123 4.197 4.320 0.000 0.000 0.219 55 A C 2.149 179.795 177.584 0.104 0.000 1.163 55 A CA 1.062 52.874 52.037 -0.375 0.000 0.646 55 A CB -0.397 18.361 19.000 -0.403 0.000 0.806 55 A HN 0.355 nan 8.150 nan 0.000 0.448 56 K N 0.346 120.799 120.400 0.089 0.000 1.988 56 K HA -0.126 4.194 4.320 0.000 0.000 0.221 56 K C 0.481 177.181 176.600 0.166 0.000 1.053 56 K CA 1.494 57.847 56.287 0.110 0.000 0.959 56 K CB -1.503 31.053 32.500 0.093 0.000 0.728 56 K HN 0.389 nan 8.250 nan 0.000 0.447 57 T N 2.963 117.631 114.554 0.189 0.000 2.738 57 T HA -0.014 4.336 4.350 0.000 0.000 0.293 57 T C 0.832 175.617 174.700 0.142 0.000 0.913 57 T CA -0.240 61.945 62.100 0.142 0.000 1.103 57 T CB 0.952 69.882 68.868 0.102 0.000 0.880 57 T HN 0.148 nan 8.240 nan 0.000 0.526 58 D N 3.207 123.631 120.400 0.039 0.000 2.174 58 D HA -0.120 4.520 4.640 0.000 0.000 0.215 58 D C 1.142 177.239 176.300 -0.340 0.000 1.021 58 D CA 1.840 55.758 54.000 -0.136 0.000 0.910 58 D CB -0.293 40.460 40.800 -0.078 0.000 1.142 58 D HN 0.658 nan 8.370 nan 0.000 0.473 59 S N -2.598 112.984 115.700 -0.196 0.000 3.548 59 S HA -0.216 4.254 4.470 0.000 0.000 0.698 59 S C 1.065 175.522 174.600 -0.240 0.000 2.212 59 S CA 0.670 58.765 58.200 -0.175 0.000 2.310 59 S CB -0.792 62.342 63.200 -0.110 0.000 0.322 59 S HN 0.145 nan 8.310 nan 0.000 1.416 60 V N 2.665 122.489 119.914 -0.150 0.000 2.685 60 V HA 0.143 4.263 4.120 0.000 0.000 0.244 60 V C 2.572 178.606 176.094 -0.100 0.000 1.054 60 V CA 1.892 64.114 62.300 -0.130 0.000 1.076 60 V CB -1.278 30.498 31.823 -0.077 0.000 0.725 60 V HN 1.042 nan 8.190 nan 0.000 0.467 61 A N 0.595 123.376 122.820 -0.066 0.000 1.845 61 A HA -0.174 4.146 4.320 0.000 0.000 0.215 61 A C 1.341 178.919 177.584 -0.009 0.000 1.195 61 A CA 1.417 53.444 52.037 -0.017 0.000 0.616 61 A CB -0.823 18.177 19.000 -0.000 0.000 0.832 61 A HN 0.652 nan 8.150 nan 0.000 0.443 62 N N -0.321 118.350 118.700 -0.047 0.000 2.744 62 N HA 0.289 5.029 4.740 0.000 0.000 0.290 62 N C 0.445 175.742 175.510 -0.356 0.000 1.206 62 N CA 0.081 53.138 53.050 0.011 0.000 1.119 62 N CB 0.424 38.949 38.487 0.064 0.000 1.449 62 N HN 0.436 nan 8.380 nan 0.000 0.514 63 R N 0.380 120.854 120.500 -0.045 0.000 2.380 63 R HA 0.045 4.385 4.340 0.000 0.000 0.030 63 R C 1.227 177.610 176.300 0.138 0.000 0.818 63 R CA 0.054 56.121 56.100 -0.055 0.000 3.287 63 R CB -0.069 30.075 30.300 -0.260 0.000 0.949 63 R HN 0.135 nan 8.270 nan 0.000 0.552 64 R N 0.565 121.126 120.500 0.101 0.000 2.093 64 R HA 0.142 4.482 4.340 0.000 0.000 0.224 64 R C 1.980 178.413 176.300 0.221 0.000 1.101 64 R CA 1.485 57.698 56.100 0.189 0.000 0.979 64 R CB -0.123 30.247 30.300 0.116 0.000 0.877 64 R HN 0.177 nan 8.270 nan 0.000 0.441 65 L N 0.343 121.662 121.223 0.160 0.000 2.478 65 L HA 0.084 4.424 4.340 0.000 0.000 0.223 65 L C 1.886 178.860 176.870 0.173 0.000 1.140 65 L CA 0.672 55.595 54.840 0.138 0.000 0.842 65 L CB 0.039 42.162 42.059 0.108 0.000 0.953 65 L HN 0.088 nan 8.230 nan 0.000 0.452 66 A N -1.338 121.636 122.820 0.258 0.000 2.195 66 A HA -0.022 4.298 4.320 0.000 0.000 0.210 66 A C 1.736 179.500 177.584 0.300 0.000 1.165 66 A CA 0.200 52.406 52.037 0.282 0.000 0.806 66 A CB -0.444 18.849 19.000 0.490 0.000 0.847 66 A HN 0.504 nan 8.150 nan 0.000 0.482 67 F N 0.428 120.444 119.950 0.110 0.000 2.530 67 F HA 0.337 4.864 4.527 0.000 0.000 0.292 67 F C 2.237 178.073 175.800 0.059 0.000 1.109 67 F CA 0.124 58.172 58.000 0.079 0.000 1.450 67 F CB -0.392 38.648 39.000 0.067 0.000 1.114 67 F HN 0.208 nan 8.300 nan 0.000 0.560 68 A N 1.288 124.138 122.820 0.050 0.000 1.908 68 A HA -0.133 4.187 4.320 0.000 0.000 0.218 68 A C 1.343 178.882 177.584 -0.074 0.000 1.181 68 A CA 0.951 52.952 52.037 -0.060 0.000 0.627 68 A CB -0.614 18.395 19.000 0.015 0.000 0.818 68 A HN 0.335 nan 8.150 nan 0.000 0.445 69 R N 0.504 121.004 120.500 0.000 0.000 2.297 69 R HA 0.445 4.785 4.340 0.000 0.000 0.308 69 R C -0.249 176.062 176.300 0.018 0.000 1.029 69 R CA 0.427 56.530 56.100 0.006 0.000 0.929 69 R CB 0.412 30.730 30.300 0.029 0.000 1.046 69 R HN 0.585 nan 8.270 nan 0.000 0.461 70 T N -0.304 114.251 114.554 0.002 0.000 0.543 70 T HA -0.145 4.205 4.350 0.000 0.000 0.774 70 T C 0.040 174.742 174.700 0.003 0.000 0.992 70 T CA -0.189 61.929 62.100 0.031 0.000 4.075 70 T CB -0.122 68.795 68.868 0.082 0.000 2.302 70 T HN 0.799 nan 8.240 nan 0.000 0.398 71 R N 1.002 121.501 120.500 -0.001 0.000 2.515 71 R HA 0.360 4.700 4.340 0.000 0.000 0.294 71 R C -0.025 176.437 176.300 0.270 0.000 1.021 71 R CA -0.129 55.962 56.100 -0.016 0.000 1.081 71 R CB 0.287 30.546 30.300 -0.068 0.000 1.263 71 R HN 0.700 nan 8.270 nan 0.000 0.557 72 D N -0.712 119.844 120.400 0.260 0.000 2.460 72 D HA 0.127 4.767 4.640 0.000 0.000 0.232 72 D C 0.112 176.540 176.300 0.214 0.000 1.079 72 D CA -0.227 53.903 54.000 0.217 0.000 0.864 72 D CB 0.635 41.515 40.800 0.133 0.000 1.048 72 D HN -0.035 nan 8.370 nan 0.000 0.523 73 N N 2.084 120.882 118.700 0.163 0.000 2.149 73 N HA -0.195 4.545 4.740 0.000 0.000 0.188 73 N C 1.494 177.030 175.510 0.043 0.000 1.019 73 N CA 0.783 53.844 53.050 0.019 0.000 0.857 73 N CB -0.000 38.417 38.487 -0.116 0.000 0.997 73 N HN 0.598 nan 8.380 nan 0.000 0.426 74 E N 0.749 120.979 120.200 0.050 0.000 2.187 74 E HA -0.243 4.107 4.350 0.000 0.000 0.199 74 E C 1.533 178.159 176.600 0.042 0.000 1.004 74 E CA 1.478 57.900 56.400 0.037 0.000 0.813 74 E CB -0.089 29.634 29.700 0.038 0.000 0.736 74 E HN 0.656 nan 8.360 nan 0.000 0.468 75 I N -1.710 118.899 120.570 0.065 0.000 3.339 75 I HA 0.006 4.176 4.170 0.000 0.000 0.285 75 I C 2.150 178.305 176.117 0.063 0.000 1.201 75 I CA 0.335 61.670 61.300 0.058 0.000 1.434 75 I CB 0.055 38.095 38.000 0.067 0.000 1.152 75 I HN -0.002 nan 8.210 nan 0.000 0.443 76 V N -0.291 119.687 119.914 0.106 0.000 3.444 76 V HA 0.249 4.369 4.120 0.000 0.000 0.271 76 V C 2.150 178.359 176.094 0.192 0.000 1.188 76 V CA 1.282 63.676 62.300 0.156 0.000 1.168 76 V CB -1.102 30.857 31.823 0.227 0.000 0.810 76 V HN 0.454 nan 8.190 nan 0.000 0.500 77 A N 0.336 123.220 122.820 0.108 0.000 1.963 77 A HA 0.174 4.494 4.320 0.000 0.000 0.207 77 A C 2.223 179.848 177.584 0.068 0.000 1.243 77 A CA 0.884 52.978 52.037 0.094 0.000 0.728 77 A CB -0.316 18.710 19.000 0.042 0.000 0.895 77 A HN 0.476 nan 8.150 nan 0.000 0.467 78 K N -0.890 119.530 120.400 0.034 0.000 2.209 78 K HA -0.027 4.293 4.320 0.000 0.000 0.204 78 K C -0.227 176.367 176.600 -0.010 0.000 1.048 78 K CA 0.497 56.788 56.287 0.007 0.000 0.940 78 K CB -0.257 32.244 32.500 0.002 0.000 0.729 78 K HN 0.318 nan 8.250 nan 0.000 0.451 79 L N 0.287 121.492 121.223 -0.030 0.000 2.399 79 L HA 0.140 4.480 4.340 0.000 0.000 0.266 79 L C 0.299 177.132 176.870 -0.061 0.000 1.114 79 L CA 0.501 55.241 54.840 -0.166 0.000 0.804 79 L CB 0.504 42.359 42.059 -0.341 0.000 1.146 79 L HN 0.254 nan 8.230 nan 0.000 0.451 80 F N -0.426 119.523 119.950 -0.002 0.000 2.552 80 F HA -0.344 4.183 4.527 0.000 0.000 0.588 80 F C 0.919 176.706 175.800 -0.022 0.000 0.507 80 F CA 1.257 59.251 58.000 -0.009 0.000 1.012 80 F CB -1.244 37.754 39.000 -0.005 0.000 1.788 80 F HN 0.626 nan 8.300 nan 0.000 0.260 81 N N 0.034 118.818 118.700 0.141 0.000 2.497 81 N HA 0.455 5.195 4.740 0.000 0.000 0.284 81 N C 0.309 175.822 175.510 0.005 0.000 1.459 81 N CA 0.553 53.641 53.050 0.062 0.000 0.899 81 N CB 1.113 39.633 38.487 0.056 0.000 1.316 81 N HN 0.645 nan 8.380 nan 0.000 0.500 82 E N -1.159 119.025 120.200 -0.026 0.000 2.471 82 E HA 0.088 4.438 4.350 0.000 0.000 0.291 82 E C -0.174 176.336 176.600 -0.149 0.000 1.087 82 E CA -0.169 56.183 56.400 -0.080 0.000 2.193 82 E CB -0.571 29.090 29.700 -0.064 0.000 2.152 82 E HN -0.044 nan 8.360 nan 0.000 1.166 83 L N 2.092 123.228 121.223 -0.146 0.000 2.447 83 L HA 0.000 4.340 4.340 0.000 0.000 0.225 83 L C 1.929 178.728 176.870 -0.120 0.000 1.148 83 L CA 1.962 56.683 54.840 -0.199 0.000 0.808 83 L CB -0.812 41.287 42.059 0.067 0.000 0.928 83 L HN 0.463 nan 8.230 nan 0.000 0.448 84 G N 0.478 109.218 108.800 -0.099 0.000 2.575 84 G HA2 -0.184 3.776 3.960 0.000 0.000 0.215 84 G HA3 -0.184 3.776 3.960 0.000 0.000 0.215 84 G C -0.634 174.231 174.900 -0.059 0.000 1.262 84 G CA 0.736 45.797 45.100 -0.065 0.000 0.807 84 G HN 0.309 nan 8.290 nan 0.000 0.567 85 P HA 0.066 nan 4.420 nan 0.000 0.222 85 P C 1.934 179.139 177.300 -0.159 0.000 1.153 85 P CA 0.344 63.402 63.100 -0.070 0.000 0.798 85 P CB 0.102 31.773 31.700 -0.048 0.000 0.796 86 R N -1.070 119.249 120.500 -0.302 0.000 2.185 86 R HA -0.098 4.242 4.340 0.000 0.000 0.247 86 R C 0.659 176.538 176.300 -0.702 0.000 1.159 86 R CA 1.337 57.098 56.100 -0.565 0.000 0.988 86 R CB -0.680 29.109 30.300 -0.852 0.000 0.871 86 R HN 0.313 nan 8.270 nan 0.000 0.458 87 F N -1.693 118.175 119.950 -0.136 0.000 2.724 87 F HA 0.350 4.877 4.527 0.000 0.000 0.310 87 F C 1.570 177.313 175.800 -0.095 0.000 1.107 87 F CA -0.370 57.539 58.000 -0.151 0.000 1.218 87 F CB -0.158 38.583 39.000 -0.431 0.000 1.042 87 F HN -0.141 nan 8.300 nan 0.000 0.540 88 A N 0.260 123.099 122.820 0.033 0.000 2.093 88 A HA -0.242 4.078 4.320 0.000 0.000 0.222 88 A C 2.292 179.920 177.584 0.073 0.000 1.162 88 A CA 2.524 54.586 52.037 0.042 0.000 0.655 88 A CB -0.705 18.301 19.000 0.011 0.000 0.805 88 A HN 0.406 nan 8.150 nan 0.000 0.461 89 S N -1.861 113.891 115.700 0.088 0.000 2.499 89 S HA 0.222 4.692 4.470 0.000 0.000 0.225 89 S C 0.921 175.606 174.600 0.142 0.000 1.050 89 S CA -0.086 58.170 58.200 0.093 0.000 0.928 89 S CB -0.216 63.024 63.200 0.067 0.000 0.803 89 S HN 0.346 nan 8.310 nan 0.000 0.506 90 R N 2.287 122.919 120.500 0.221 0.000 2.481 90 R HA 0.241 4.581 4.340 0.000 0.000 0.291 90 R C 1.232 177.690 176.300 0.262 0.000 0.934 90 R CA 0.653 56.932 56.100 0.298 0.000 1.116 90 R CB -0.060 30.547 30.300 0.512 0.000 0.895 90 R HN 0.422 nan 8.270 nan 0.000 0.410 91 A N 3.024 125.929 122.820 0.142 0.000 2.121 91 A HA 0.092 4.413 4.320 0.000 0.000 0.218 91 A C 1.481 179.056 177.584 -0.014 0.000 1.154 91 A CA 1.653 53.728 52.037 0.063 0.000 0.679 91 A CB -0.117 18.895 19.000 0.021 0.000 0.795 91 A HN 0.923 nan 8.150 nan 0.000 0.458 92 G N -2.490 106.234 108.800 -0.127 0.000 3.967 92 G HA2 0.104 4.064 3.960 0.000 0.000 0.210 92 G HA3 0.104 4.064 3.960 0.000 0.000 0.210 92 G C 0.820 175.099 174.900 -1.035 0.000 1.127 92 G CA 0.088 44.811 45.100 -0.629 0.000 0.887 92 G HN 1.170 nan 8.290 nan 0.000 0.367 93 G N 1.099 109.624 108.800 -0.458 0.000 2.687 93 G HA2 0.357 4.317 3.960 0.000 0.000 0.288 93 G HA3 0.357 4.317 3.960 0.000 0.000 0.288 93 G C 0.515 175.257 174.900 -0.263 0.000 0.713 93 G CA 0.086 44.982 45.100 -0.340 0.000 2.023 93 G HN 0.373 nan 8.290 nan 0.000 0.529 94 Y N 0.810 120.931 120.300 -0.297 0.000 2.502 94 Y HA 0.255 4.805 4.550 0.000 0.000 0.295 94 Y C 1.508 177.190 175.900 -0.363 0.000 1.193 94 Y CA -0.458 57.297 58.100 -0.575 0.000 1.295 94 Y CB -0.175 37.736 38.460 -0.915 0.000 1.059 94 Y HN 0.371 nan 8.280 nan 0.000 0.514 95 T N -0.255 114.245 114.554 -0.089 0.000 2.982 95 T HA 0.598 4.948 4.350 0.000 0.000 0.321 95 T C -1.036 173.656 174.700 -0.014 0.000 1.229 95 T CA -0.827 61.255 62.100 -0.031 0.000 1.044 95 T CB 1.233 70.088 68.868 -0.022 0.000 1.184 95 T HN 0.022 nan 8.240 nan 0.000 0.477 96 R N 2.333 122.844 120.500 0.018 0.000 2.532 96 R HA 0.661 5.001 4.340 0.000 0.000 0.272 96 R C 0.948 177.271 176.300 0.038 0.000 1.032 96 R CA -0.316 55.798 56.100 0.024 0.000 1.089 96 R CB 0.639 30.959 30.300 0.033 0.000 1.098 96 R HN 0.658 nan 8.270 nan 0.000 0.526 97 I N -0.674 119.922 120.570 0.044 0.000 3.971 97 I HA 0.276 4.446 4.170 0.000 0.000 0.303 97 I C -0.239 175.940 176.117 0.102 0.000 1.233 97 I CA -0.141 61.197 61.300 0.063 0.000 1.346 97 I CB -0.338 37.687 38.000 0.041 0.000 1.273 97 I HN 0.186 nan 8.210 nan 0.000 0.448 98 L N 1.458 122.733 121.223 0.088 0.000 0.591 98 L HA -0.227 4.113 4.340 0.000 0.000 0.356 98 L C -0.262 176.685 176.870 0.127 0.000 1.007 98 L CA 1.238 56.148 54.840 0.117 0.000 1.223 98 L CB -0.967 41.194 42.059 0.170 0.000 0.022 98 L HN 0.717 nan 8.230 nan 0.000 0.093 99 K N -0.698 119.780 120.400 0.130 0.000 2.507 99 K HA 0.800 5.120 4.320 0.000 0.000 0.284 99 K C 0.097 176.759 176.600 0.104 0.000 1.038 99 K CA -0.182 56.163 56.287 0.095 0.000 0.903 99 K CB 2.052 34.589 32.500 0.062 0.000 1.531 99 K HN 0.862 nan 8.250 nan 0.000 0.430 100 C N -2.966 116.369 119.300 0.058 0.000 5.548 100 C HA 0.324 4.784 4.460 0.000 0.000 0.387 100 C C 1.172 176.181 174.990 0.032 0.000 0.849 100 C CA 0.041 59.079 59.018 0.034 0.000 2.407 100 C CB -0.896 26.884 27.740 0.065 0.000 2.506 100 C HN 1.337 nan 8.230 nan 0.000 0.368 101 G N 1.242 110.099 108.800 0.095 0.000 2.750 101 G HA2 0.151 4.111 3.960 0.000 0.000 0.333 101 G HA3 0.151 4.111 3.960 0.000 0.000 0.333 101 G C -0.414 174.748 174.900 0.436 0.000 1.363 101 G CA 0.644 45.903 45.100 0.264 0.000 0.919 101 G HN 1.847 nan 8.290 nan 0.000 0.559 102 F N -2.330 117.604 119.950 -0.026 0.000 2.130 102 F HA -0.097 4.430 4.527 0.000 0.000 0.425 102 F C 0.777 176.561 175.800 -0.026 0.000 1.184 102 F CA 1.091 59.078 58.000 -0.021 0.000 1.394 102 F CB -0.858 38.135 39.000 -0.011 0.000 2.171 102 F HN 0.969 nan 8.300 nan 0.000 0.741 103 R N 2.338 122.879 120.500 0.070 0.000 2.674 103 R HA 0.850 5.190 4.340 0.000 0.000 0.266 103 R C 1.141 177.455 176.300 0.022 0.000 1.016 103 R CA 0.006 56.124 56.100 0.030 0.000 1.062 103 R CB 1.448 31.742 30.300 -0.011 0.000 1.142 103 R HN 0.553 nan 8.270 nan 0.000 0.517 104 A N 2.565 125.395 122.820 0.017 0.000 1.834 104 A HA -0.082 4.238 4.320 0.000 0.000 0.216 104 A C 1.809 179.391 177.584 -0.002 0.000 1.203 104 A CA 1.876 53.921 52.037 0.013 0.000 0.621 104 A CB -1.741 17.265 19.000 0.009 0.000 0.841 104 A HN 0.914 nan 8.150 nan 0.000 0.446 105 G N 0.629 109.423 108.800 -0.011 0.000 2.866 105 G HA2 -0.028 3.932 3.960 0.000 0.000 0.207 105 G HA3 -0.028 3.932 3.960 0.000 0.000 0.207 105 G C 0.232 175.113 174.900 -0.031 0.000 1.402 105 G CA 0.860 45.949 45.100 -0.019 0.000 0.830 105 G HN 0.705 nan 8.290 nan 0.000 0.644 106 D N -0.526 119.850 120.400 -0.041 0.000 2.382 106 D HA 0.027 4.667 4.640 0.000 0.000 0.245 106 D C 0.457 176.704 176.300 -0.088 0.000 1.120 106 D CA -0.447 53.517 54.000 -0.061 0.000 0.890 106 D CB 0.453 41.217 40.800 -0.060 0.000 1.201 106 D HN 0.360 nan 8.370 nan 0.000 0.433 107 N N 0.502 119.123 118.700 -0.131 0.000 2.482 107 N HA 0.033 4.773 4.740 0.000 0.000 0.220 107 N C -0.430 174.898 175.510 -0.304 0.000 1.255 107 N CA -0.568 52.339 53.050 -0.238 0.000 0.850 107 N CB -0.118 38.207 38.487 -0.269 0.000 1.127 107 N HN 0.560 nan 8.380 nan 0.000 0.475 108 A N 1.802 124.519 122.820 -0.172 0.000 2.425 108 A HA 0.261 4.581 4.320 0.000 0.000 0.249 108 A C -2.246 175.282 177.584 -0.093 0.000 1.084 108 A CA -1.104 50.855 52.037 -0.130 0.000 0.781 108 A CB 0.247 19.201 19.000 -0.077 0.000 1.019 108 A HN 0.279 nan 8.150 nan 0.000 0.490 109 P HA 0.247 nan 4.420 nan 0.000 0.287 109 P C -0.894 176.421 177.300 0.025 0.000 1.307 109 P CA -0.015 63.113 63.100 0.047 0.000 0.777 109 P CB 0.995 32.724 31.700 0.047 0.000 0.883 110 M N 2.643 122.262 119.600 0.031 0.000 2.537 110 M HA 0.650 5.130 4.480 0.000 0.000 0.324 110 M C 0.473 176.737 176.300 -0.061 0.000 1.187 110 M CA -0.777 54.495 55.300 -0.047 0.000 0.993 110 M CB 1.963 34.503 32.600 -0.100 0.000 1.666 110 M HN 0.363 nan 8.290 nan 0.000 0.461 111 A N 1.186 123.944 122.820 -0.103 0.000 3.509 111 A HA 0.826 5.146 4.320 0.000 0.000 0.188 111 A C -1.379 176.118 177.584 -0.145 0.000 1.116 111 A CA -0.175 51.831 52.037 -0.052 0.000 0.859 111 A CB 1.078 20.086 19.000 0.014 0.000 1.471 111 A HN 0.733 nan 8.150 nan 0.000 0.606 112 Y N -0.910 119.405 120.300 0.025 0.000 2.911 112 Y HA 0.264 4.814 4.550 0.000 0.000 0.257 112 Y C -0.224 175.692 175.900 0.026 0.000 0.920 112 Y CA -1.127 56.988 58.100 0.024 0.000 1.134 112 Y CB 0.306 38.779 38.460 0.022 0.000 1.200 112 Y HN 0.553 nan 8.280 nan 0.000 0.625 113 I N 2.709 123.377 120.570 0.164 0.000 2.906 113 I HA 0.032 4.202 4.170 0.000 0.000 0.302 113 I C 0.202 176.396 176.117 0.128 0.000 1.220 113 I CA 1.251 62.620 61.300 0.114 0.000 1.441 113 I CB 0.253 38.302 38.000 0.081 0.000 1.336 113 I HN 0.538 nan 8.210 nan 0.000 0.565 114 E N 7.034 127.292 120.200 0.096 0.000 2.388 114 E HA 0.251 4.601 4.350 0.000 0.000 0.280 114 E C -1.645 175.004 176.600 0.081 0.000 1.019 114 E CA -0.827 55.628 56.400 0.092 0.000 0.806 114 E CB 0.873 30.622 29.700 0.080 0.000 1.246 114 E HN 0.575 nan 8.360 nan 0.000 0.443 115 L N 3.350 124.638 121.223 0.108 0.000 2.485 115 L HA 0.083 4.423 4.340 0.000 0.000 0.275 115 L C 1.956 178.920 176.870 0.158 0.000 1.207 115 L CA -0.085 54.847 54.840 0.155 0.000 0.855 115 L CB 0.608 42.825 42.059 0.264 0.000 1.114 115 L HN 0.593 nan 8.230 nan 0.000 0.485 116 V N 2.114 122.135 119.914 0.177 0.000 2.220 116 V HA -0.227 3.893 4.120 0.000 0.000 0.246 116 V C 1.242 177.442 176.094 0.176 0.000 1.049 116 V CA 2.143 64.541 62.300 0.163 0.000 1.003 116 V CB -0.324 31.602 31.823 0.171 0.000 0.634 116 V HN 1.093 nan 8.190 nan 0.000 0.444 117 D N 0.371 120.929 120.400 0.263 0.000 2.767 117 D HA -0.003 4.637 4.640 0.000 0.000 0.231 117 D C 1.151 177.500 176.300 0.082 0.000 1.105 117 D CA -0.005 54.072 54.000 0.129 0.000 1.024 117 D CB -0.485 40.346 40.800 0.052 0.000 1.123 117 D HN 0.334 nan 8.370 nan 0.000 0.470 118 R N 0.668 121.216 120.500 0.080 0.000 2.427 118 R HA 0.020 4.360 4.340 0.000 0.000 0.262 118 R C 0.954 177.268 176.300 0.023 0.000 0.943 118 R CA 0.133 56.265 56.100 0.054 0.000 1.081 118 R CB 0.021 30.358 30.300 0.062 0.000 1.166 118 R HN 0.352 nan 8.270 nan 0.000 0.534 119 S N -0.179 115.531 115.700 0.016 0.000 2.584 119 S HA -0.101 4.369 4.470 0.000 0.000 0.240 119 S C 0.458 175.056 174.600 -0.003 0.000 0.975 119 S CA 0.449 58.652 58.200 0.004 0.000 0.949 119 S CB -0.097 63.105 63.200 0.003 0.000 0.761 119 S HN 0.488 nan 8.310 nan 0.000 0.536 120 E N 0.000 120.197 120.200 -0.004 0.000 2.725 120 E HA 0.000 4.350 4.350 0.000 0.000 0.291 120 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 120 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440