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 2zow_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPKDEERHVG DLGNVTADKN GVAIVDIVDP DATA SEQUENCE LISLSGEYSI IGRTMVVHEK PDDLGRGGNE ESTKTGNAGS RLAcGVIGIA DATA SEQUENCE K 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.601 177.584 0.029 0.000 1.274 1 A CA 0.000 52.047 52.037 0.018 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 T N -1.686 112.891 114.554 0.037 0.000 3.001 2 T HA 0.394 4.741 4.350 -0.005 0.000 0.251 2 T C 0.395 175.138 174.700 0.070 0.000 1.040 2 T CA 0.523 62.652 62.100 0.049 0.000 0.985 2 T CB -0.195 68.698 68.868 0.042 0.000 1.011 2 T HN 0.615 nan 8.240 nan 0.000 0.509 3 K N 0.593 121.038 120.400 0.075 0.000 2.464 3 K HA 0.817 5.134 4.320 -0.005 0.000 0.253 3 K C -1.321 175.352 176.600 0.121 0.000 0.933 3 K CA -0.897 55.458 56.287 0.114 0.000 0.801 3 K CB 2.639 35.200 32.500 0.102 0.000 1.271 3 K HN 0.215 nan 8.250 nan 0.000 0.430 4 A N 1.152 124.092 122.820 0.200 0.000 2.569 4 A HA 0.869 5.185 4.320 -0.005 0.000 0.290 4 A C -1.683 176.103 177.584 0.336 0.000 1.136 4 A CA -0.763 51.383 52.037 0.181 0.000 0.710 4 A CB 2.075 21.080 19.000 0.008 0.000 1.303 4 A HN 0.412 nan 8.150 nan 0.000 0.413 5 V N -0.923 119.139 119.914 0.246 0.000 3.120 5 V HA 0.670 4.786 4.120 -0.005 0.000 0.303 5 V C -1.567 174.618 176.094 0.152 0.000 1.238 5 V CA -0.297 62.115 62.300 0.187 0.000 1.008 5 V CB 1.770 33.636 31.823 0.072 0.000 1.064 5 V HN 1.725 nan 8.190 nan 0.000 0.434 6 C N 5.333 124.704 119.300 0.118 0.000 2.551 6 C HA 0.784 5.241 4.460 -0.005 0.000 0.332 6 C C -0.868 174.132 174.990 0.016 0.000 1.139 6 C CA -0.312 58.767 59.018 0.102 0.000 1.328 6 C CB 0.882 28.767 27.740 0.240 0.000 1.903 6 C HN 0.826 nan 8.230 nan 0.000 0.459 7 V N 7.545 127.462 119.914 0.005 0.000 2.350 7 V HA 0.392 4.508 4.120 -0.005 0.000 0.276 7 V C 0.049 176.145 176.094 0.003 0.000 1.028 7 V CA -0.223 62.071 62.300 -0.010 0.000 0.860 7 V CB 1.249 33.066 31.823 -0.012 0.000 0.990 7 V HN 0.738 nan 8.190 nan 0.000 0.453 8 L N 6.001 127.227 121.223 0.004 0.000 2.292 8 L HA 0.610 4.947 4.340 -0.005 0.000 0.284 8 L C 0.065 176.929 176.870 -0.010 0.000 1.065 8 L CA -0.264 54.579 54.840 0.005 0.000 0.806 8 L CB 0.764 42.835 42.059 0.020 0.000 1.175 8 L HN 0.568 nan 8.230 nan 0.000 0.431 9 K N 1.529 121.920 120.400 -0.015 0.000 2.512 9 K HA 0.840 5.157 4.320 -0.005 0.000 0.263 9 K C -0.429 176.157 176.600 -0.024 0.000 0.966 9 K CA -0.806 55.470 56.287 -0.018 0.000 0.851 9 K CB 2.660 35.151 32.500 -0.014 0.000 1.395 9 K HN 0.730 nan 8.250 nan 0.000 0.440 10 G N -0.238 108.548 108.800 -0.023 0.000 2.706 10 G HA2 0.149 4.106 3.960 -0.005 0.000 0.307 10 G HA3 0.149 4.106 3.960 -0.005 0.000 0.307 10 G C -0.723 174.166 174.900 -0.017 0.000 1.307 10 G CA -0.475 44.610 45.100 -0.024 0.000 0.790 10 G HN 0.515 nan 8.290 nan 0.000 0.503 11 D N -0.222 120.169 120.400 -0.014 0.000 2.317 11 D HA 0.103 4.740 4.640 -0.005 0.000 0.211 11 D C 1.522 177.818 176.300 -0.008 0.000 0.966 11 D CA 1.126 55.121 54.000 -0.009 0.000 0.876 11 D CB 0.552 41.349 40.800 -0.005 0.000 0.927 11 D HN 0.408 nan 8.370 nan 0.000 0.519 12 G N 1.168 109.962 108.800 -0.010 0.000 2.782 12 G HA2 0.286 4.243 3.960 -0.005 0.000 0.201 12 G HA3 0.286 4.243 3.960 -0.005 0.000 0.201 12 G C -1.618 173.273 174.900 -0.015 0.000 1.374 12 G CA -0.442 44.653 45.100 -0.010 0.000 1.039 12 G HN -0.073 nan 8.290 nan 0.000 0.576 13 P HA 0.175 nan 4.420 nan 0.000 0.251 13 P C 0.116 177.398 177.300 -0.031 0.000 1.223 13 P CA -0.042 63.046 63.100 -0.021 0.000 0.796 13 P CB 0.390 32.079 31.700 -0.017 0.000 1.068 14 V N 2.854 122.745 119.914 -0.039 0.000 2.521 14 V HA 0.102 4.219 4.120 -0.005 0.000 0.286 14 V C 0.629 176.695 176.094 -0.046 0.000 1.034 14 V CA 0.389 62.655 62.300 -0.056 0.000 1.045 14 V CB 0.312 32.089 31.823 -0.077 0.000 0.974 14 V HN 0.308 nan 8.190 nan 0.000 0.480 15 Q N 3.893 123.664 119.800 -0.048 0.000 2.565 15 Q HA 0.896 5.233 4.340 -0.005 0.000 0.294 15 Q C -0.445 175.531 176.000 -0.041 0.000 1.005 15 Q CA -0.935 54.846 55.803 -0.036 0.000 0.771 15 Q CB 2.812 31.533 28.738 -0.027 0.000 1.486 15 Q HN 0.844 nan 8.270 nan 0.000 0.422 16 G N -0.159 108.622 108.800 -0.031 0.000 2.338 16 G HA2 0.469 4.426 3.960 -0.005 0.000 0.295 16 G HA3 0.469 4.426 3.960 -0.005 0.000 0.295 16 G C -1.632 173.246 174.900 -0.036 0.000 1.461 16 G CA -0.539 44.539 45.100 -0.037 0.000 0.817 16 G HN 0.493 nan 8.290 nan 0.000 0.556 17 T N 1.280 115.800 114.554 -0.056 0.000 2.841 17 T HA 0.600 4.947 4.350 -0.005 0.000 0.285 17 T C -0.374 174.216 174.700 -0.184 0.000 0.991 17 T CA -0.433 61.596 62.100 -0.117 0.000 0.966 17 T CB 1.099 69.896 68.868 -0.118 0.000 0.962 17 T HN 0.451 nan 8.240 nan 0.000 0.438 18 I N 3.276 123.711 120.570 -0.226 0.000 2.474 18 I HA 0.444 4.611 4.170 -0.005 0.000 0.294 18 I C -0.144 175.693 176.117 -0.467 0.000 1.005 18 I CA -0.793 60.348 61.300 -0.265 0.000 1.113 18 I CB 1.565 39.496 38.000 -0.115 0.000 1.289 18 I HN 0.696 nan 8.210 nan 0.000 0.436 19 H N 5.135 124.028 119.070 -0.295 0.000 2.569 19 H HA 0.665 5.218 4.556 -0.005 0.000 0.357 19 H C -1.216 173.875 175.328 -0.395 0.000 1.153 19 H CA -0.269 55.670 56.048 -0.181 0.000 1.193 19 H CB 1.937 31.659 29.762 -0.066 0.000 1.602 19 H HN 0.309 nan 8.280 nan 0.000 0.523 20 F N 0.406 120.451 119.950 0.157 0.000 2.540 20 F HA 0.363 4.888 4.527 -0.004 0.000 0.317 20 F C -0.114 175.738 175.800 0.088 0.000 1.104 20 F CA -0.718 57.344 58.000 0.104 0.000 0.913 20 F CB 2.130 41.171 39.000 0.069 0.000 1.170 20 F HN 0.453 nan 8.300 nan 0.000 0.450 21 E N 1.603 121.943 120.200 0.232 0.000 2.275 21 E HA 0.698 5.045 4.350 -0.005 0.000 0.270 21 E C -1.514 175.159 176.600 0.122 0.000 0.882 21 E CA -0.981 55.508 56.400 0.148 0.000 0.758 21 E CB 1.885 31.640 29.700 0.092 0.000 1.195 21 E HN 0.754 nan 8.360 nan 0.000 0.419 22 A N 4.731 127.609 122.820 0.098 0.000 2.347 22 A HA 0.377 4.694 4.320 -0.005 0.000 0.287 22 A C -0.593 177.025 177.584 0.056 0.000 1.199 22 A CA -0.107 51.975 52.037 0.075 0.000 0.851 22 A CB 0.165 19.203 19.000 0.062 0.000 1.118 22 A HN 0.500 nan 8.150 nan 0.000 0.525 23 K N 2.389 122.818 120.400 0.050 0.000 2.471 23 K HA 0.593 4.910 4.320 -0.005 0.000 0.252 23 K C 0.676 177.294 176.600 0.030 0.000 0.938 23 K CA 0.028 56.337 56.287 0.036 0.000 0.796 23 K CB 2.012 34.531 32.500 0.033 0.000 1.161 23 K HN 1.330 nan 8.250 nan 0.000 0.425 24 G N 2.752 111.566 108.800 0.024 0.000 2.556 24 G HA2 -0.294 3.663 3.960 -0.005 0.000 0.283 24 G HA3 -0.294 3.663 3.960 -0.005 0.000 0.283 24 G C -0.058 174.854 174.900 0.021 0.000 1.177 24 G CA 0.288 45.399 45.100 0.019 0.000 0.978 24 G HN 0.690 nan 8.290 nan 0.000 0.554 25 D N 0.860 121.271 120.400 0.017 0.000 2.402 25 D HA 0.352 4.988 4.640 -0.005 0.000 0.216 25 D C 0.948 177.258 176.300 0.017 0.000 1.128 25 D CA 1.152 55.162 54.000 0.016 0.000 0.833 25 D CB 0.789 41.594 40.800 0.007 0.000 0.971 25 D HN 0.427 nan 8.370 nan 0.000 0.503 26 T N -0.681 113.888 114.554 0.025 0.000 2.807 26 T HA 0.517 4.864 4.350 -0.005 0.000 0.277 26 T C -1.071 173.662 174.700 0.055 0.000 1.006 26 T CA -0.548 61.571 62.100 0.032 0.000 1.006 26 T CB 1.844 70.728 68.868 0.026 0.000 1.274 26 T HN -0.329 nan 8.240 nan 0.000 0.569 27 V N 2.240 122.198 119.914 0.074 0.000 2.487 27 V HA 0.523 4.640 4.120 -0.005 0.000 0.298 27 V C -0.368 175.796 176.094 0.116 0.000 1.028 27 V CA -0.723 61.646 62.300 0.115 0.000 0.860 27 V CB 1.634 33.551 31.823 0.157 0.000 0.991 27 V HN 0.698 nan 8.190 nan 0.000 0.427 28 V N 5.937 125.915 119.914 0.107 0.000 2.407 28 V HA 0.417 4.533 4.120 -0.005 0.000 0.278 28 V C -0.074 176.059 176.094 0.064 0.000 1.037 28 V CA -0.396 61.948 62.300 0.073 0.000 0.900 28 V CB 1.718 33.571 31.823 0.049 0.000 0.983 28 V HN 0.618 nan 8.190 nan 0.000 0.459 29 V N 5.117 125.045 119.914 0.023 0.000 2.417 29 V HA 0.716 4.833 4.120 -0.005 0.000 0.291 29 V C 0.272 176.315 176.094 -0.086 0.000 1.024 29 V CA -0.262 61.974 62.300 -0.107 0.000 0.861 29 V CB 1.726 33.521 31.823 -0.046 0.000 0.985 29 V HN 1.053 nan 8.190 nan 0.000 0.436 30 T N 0.964 115.447 114.554 -0.119 0.000 2.838 30 T HA 1.002 5.348 4.350 -0.005 0.000 0.292 30 T C -0.001 174.682 174.700 -0.027 0.000 1.113 30 T CA -0.194 61.877 62.100 -0.048 0.000 1.008 30 T CB 2.149 71.009 68.868 -0.014 0.000 1.259 30 T HN 1.710 nan 8.240 nan 0.000 0.520 31 G N 0.195 108.997 108.800 0.004 0.000 2.293 31 G HA2 0.457 4.414 3.960 -0.005 0.000 0.282 31 G HA3 0.457 4.414 3.960 -0.005 0.000 0.282 31 G C -0.730 174.144 174.900 -0.043 0.000 1.299 31 G CA 0.017 45.133 45.100 0.026 0.000 1.018 31 G HN 2.136 nan 8.290 nan 0.000 0.478 32 S N -1.398 114.268 115.700 -0.056 0.000 2.550 32 S HA 0.814 5.280 4.470 -0.005 0.000 0.270 32 S C -1.048 173.495 174.600 -0.094 0.000 1.145 32 S CA -0.744 57.406 58.200 -0.083 0.000 0.852 32 S CB 1.952 65.120 63.200 -0.053 0.000 1.119 32 S HN 1.249 nan 8.310 nan 0.000 0.465 33 I N 1.954 122.453 120.570 -0.119 0.000 2.545 33 I HA 0.587 4.754 4.170 -0.005 0.000 0.292 33 I C -0.100 175.956 176.117 -0.103 0.000 1.040 33 I CA -0.636 60.594 61.300 -0.116 0.000 1.068 33 I CB 2.611 40.512 38.000 -0.165 0.000 1.251 33 I HN 0.964 nan 8.210 nan 0.000 0.424 34 T N 0.088 114.592 114.554 -0.083 0.000 2.930 34 T HA 0.692 5.038 4.350 -0.005 0.000 0.290 34 T C 0.676 175.331 174.700 -0.076 0.000 1.052 34 T CA -0.095 61.962 62.100 -0.071 0.000 1.017 34 T CB 1.829 70.669 68.868 -0.047 0.000 1.137 34 T HN 1.127 nan 8.240 nan 0.000 0.511 35 G N 0.373 109.135 108.800 -0.064 0.000 2.143 35 G HA2 -0.177 3.780 3.960 -0.005 0.000 0.249 35 G HA3 -0.177 3.780 3.960 -0.005 0.000 0.249 35 G C -0.131 174.723 174.900 -0.078 0.000 0.981 35 G CA 0.150 45.216 45.100 -0.057 0.000 0.665 35 G HN 0.862 nan 8.290 nan 0.000 0.528 36 L N 1.334 122.488 121.223 -0.115 0.000 2.421 36 L HA 0.587 4.924 4.340 -0.005 0.000 0.263 36 L C 1.510 178.356 176.870 -0.041 0.000 1.122 36 L CA -0.303 54.428 54.840 -0.181 0.000 0.804 36 L CB 1.066 42.905 42.059 -0.367 0.000 1.150 36 L HN 0.336 nan 8.230 nan 0.000 0.457 37 T N -1.729 112.864 114.554 0.065 0.000 2.918 37 T HA 0.117 4.464 4.350 -0.005 0.000 0.302 37 T C -0.000 174.827 174.700 0.212 0.000 1.045 37 T CA -0.784 61.403 62.100 0.146 0.000 1.114 37 T CB 0.947 69.917 68.868 0.171 0.000 0.965 37 T HN 0.616 nan 8.240 nan 0.000 0.540 38 E N 0.916 121.182 120.200 0.109 0.000 2.452 38 E HA 0.389 4.736 4.350 -0.005 0.000 0.261 38 E C 0.766 177.415 176.600 0.081 0.000 0.987 38 E CA 0.880 57.331 56.400 0.084 0.000 0.926 38 E CB -0.478 29.246 29.700 0.041 0.000 0.934 38 E HN 1.136 nan 8.360 nan 0.000 0.452 39 G N 3.644 112.485 108.800 0.068 0.000 2.373 39 G HA2 -0.142 3.814 3.960 -0.005 0.000 0.634 39 G HA3 -0.142 3.814 3.960 -0.005 0.000 0.634 39 G C -1.358 173.535 174.900 -0.012 0.000 1.267 39 G CA -0.524 44.575 45.100 -0.000 0.000 1.008 39 G HN 0.596 nan 8.290 nan 0.000 0.497 40 D N 0.531 120.863 120.400 -0.113 0.000 2.302 40 D HA 0.648 5.285 4.640 -0.005 0.000 0.248 40 D C -0.052 176.049 176.300 -0.331 0.000 1.094 40 D CA 0.523 54.463 54.000 -0.100 0.000 0.897 40 D CB 0.845 41.613 40.800 -0.053 0.000 1.200 40 D HN 0.490 nan 8.370 nan 0.000 0.429 41 H N -0.712 118.375 119.070 0.029 0.000 2.782 41 H HA 0.501 5.054 4.556 -0.005 0.000 0.347 41 H C 0.448 175.830 175.328 0.089 0.000 1.038 41 H CA -0.831 55.256 56.048 0.064 0.000 1.255 41 H CB 1.665 31.453 29.762 0.044 0.000 1.623 41 H HN 0.405 nan 8.280 nan 0.000 0.525 42 G N 1.571 110.502 108.800 0.218 0.000 2.491 42 G HA2 0.253 4.210 3.960 -0.005 0.000 0.238 42 G HA3 0.253 4.210 3.960 -0.005 0.000 0.238 42 G C -1.048 173.901 174.900 0.082 0.000 1.277 42 G CA 0.174 45.342 45.100 0.112 0.000 0.851 42 G HN 0.431 nan 8.290 nan 0.000 0.573 43 F N 2.342 121.986 119.950 -0.510 0.000 2.730 43 F HA 0.512 5.037 4.527 -0.005 0.000 0.335 43 F C -0.669 174.864 175.800 -0.445 0.000 1.212 43 F CA -0.963 56.842 58.000 -0.327 0.000 1.016 43 F CB 1.163 40.108 39.000 -0.093 0.000 1.290 43 F HN 0.660 nan 8.300 nan 0.000 0.495 44 H N 2.708 121.716 119.070 -0.104 0.000 2.980 44 H HA 0.657 5.209 4.556 -0.006 0.000 0.367 44 H C -1.334 173.929 175.328 -0.107 0.000 1.206 44 H CA -1.375 54.566 56.048 -0.177 0.000 1.126 44 H CB 1.881 31.415 29.762 -0.380 0.000 1.838 44 H HN 0.239 nan 8.280 nan 0.000 0.552 45 V N 2.681 122.627 119.914 0.052 0.000 2.385 45 V HA 0.117 4.234 4.120 -0.005 0.000 0.269 45 V C 0.214 176.390 176.094 0.136 0.000 1.043 45 V CA -0.332 62.017 62.300 0.081 0.000 0.906 45 V CB -0.078 31.790 31.823 0.075 0.000 0.995 45 V HN 0.700 nan 8.190 nan 0.000 0.467 46 H N 2.947 122.026 119.070 0.016 0.000 2.496 46 H HA 0.204 4.757 4.556 -0.006 0.000 0.342 46 H C 0.719 175.986 175.328 -0.102 0.000 1.170 46 H CA -0.446 55.620 56.048 0.031 0.000 1.274 46 H CB 2.092 31.896 29.762 0.071 0.000 1.538 46 H HN 0.643 nan 8.280 nan 0.000 0.542 47 Q N 1.453 121.189 119.800 -0.107 0.000 2.084 47 Q HA -0.081 4.256 4.340 -0.005 0.000 0.202 47 Q C -0.491 175.162 176.000 -0.578 0.000 0.978 47 Q CA 1.386 56.921 55.803 -0.448 0.000 0.844 47 Q CB 0.275 28.548 28.738 -0.775 0.000 0.898 47 Q HN 0.316 nan 8.270 nan 0.000 0.426 48 F N -0.985 118.975 119.950 0.018 0.000 2.443 48 F HA 0.429 4.953 4.527 -0.005 0.000 0.335 48 F C 0.830 176.612 175.800 -0.029 0.000 1.104 48 F CA -1.053 56.936 58.000 -0.018 0.000 1.013 48 F CB 1.544 40.545 39.000 0.002 0.000 1.136 48 F HN -0.104 nan 8.300 nan 0.000 0.470 49 G N 1.330 110.212 108.800 0.138 0.000 3.581 49 G HA2 0.102 4.058 3.960 -0.005 0.000 0.255 49 G HA3 0.102 4.058 3.960 -0.005 0.000 0.255 49 G C -0.766 174.168 174.900 0.057 0.000 1.121 49 G CA -0.114 45.017 45.100 0.051 0.000 1.739 49 G HN 0.494 nan 8.290 nan 0.000 0.646 50 D N 0.308 120.762 120.400 0.089 0.000 2.453 50 D HA 0.137 4.773 4.640 -0.005 0.000 0.238 50 D C 0.096 176.413 176.300 0.029 0.000 1.088 50 D CA -0.708 53.320 54.000 0.046 0.000 0.854 50 D CB 1.154 41.974 40.800 0.033 0.000 1.076 50 D HN 0.072 nan 8.370 nan 0.000 0.533 51 N N 1.855 120.560 118.700 0.008 0.000 2.273 51 N HA -0.022 4.715 4.740 -0.005 0.000 0.231 51 N C 1.273 176.781 175.510 -0.004 0.000 1.134 51 N CA 0.243 53.294 53.050 0.001 0.000 0.856 51 N CB 0.339 38.824 38.487 -0.005 0.000 1.068 51 N HN 0.385 nan 8.380 nan 0.000 0.510 52 T N -2.565 111.984 114.554 -0.007 0.000 2.915 52 T HA -0.062 4.284 4.350 -0.005 0.000 0.269 52 T C 0.709 175.404 174.700 -0.009 0.000 1.071 52 T CA 1.044 63.137 62.100 -0.012 0.000 1.132 52 T CB 0.001 68.858 68.868 -0.020 0.000 0.878 52 T HN 0.020 nan 8.240 nan 0.000 0.479 53 Q N 1.458 121.255 119.800 -0.005 0.000 2.462 53 Q HA 0.475 4.812 4.340 -0.005 0.000 0.395 53 Q C 1.119 177.119 176.000 -0.000 0.000 0.911 53 Q CA 0.169 55.971 55.803 -0.002 0.000 1.112 53 Q CB 0.287 29.026 28.738 0.002 0.000 1.350 53 Q HN 0.652 nan 8.270 nan 0.000 0.407 54 G N 0.573 109.370 108.800 -0.005 0.000 2.564 54 G HA2 -0.361 3.596 3.960 -0.005 0.000 0.273 54 G HA3 -0.361 3.596 3.960 -0.005 0.000 0.273 54 G C 0.903 175.795 174.900 -0.014 0.000 1.242 54 G CA 0.025 45.119 45.100 -0.010 0.000 0.951 54 G HN 0.477 nan 8.290 nan 0.000 0.564 55 c N 0.330 118.913 118.600 -0.028 0.000 2.456 55 c HA 0.168 4.735 4.570 -0.005 0.000 0.279 55 c C 3.093 177.164 174.090 -0.031 0.000 1.427 55 c CA 1.629 57.926 56.329 -0.054 0.000 1.778 55 c CB -1.538 40.913 42.510 -0.099 0.000 1.842 55 c HN 0.821 nan 8.230 nan 0.000 0.531 56 T N 1.642 116.197 114.554 0.003 0.000 2.788 56 T HA -0.140 4.207 4.350 -0.005 0.000 0.268 56 T C 1.897 176.636 174.700 0.065 0.000 1.044 56 T CA 1.990 64.112 62.100 0.037 0.000 1.139 56 T CB -0.320 68.568 68.868 0.034 0.000 0.867 56 T HN 0.765 nan 8.240 nan 0.000 0.454 57 S N 1.439 117.169 115.700 0.050 0.000 2.603 57 S HA 0.243 4.710 4.470 -0.005 0.000 0.229 57 S C 2.119 176.812 174.600 0.155 0.000 0.972 57 S CA 0.439 58.682 58.200 0.072 0.000 0.935 57 S CB -0.356 62.858 63.200 0.024 0.000 0.769 57 S HN 0.488 nan 8.310 nan 0.000 0.536 58 A N 1.456 124.362 122.820 0.142 0.000 2.168 58 A HA 0.486 4.802 4.320 -0.005 0.000 0.215 58 A C 1.592 179.381 177.584 0.341 0.000 1.152 58 A CA 0.695 52.854 52.037 0.204 0.000 0.716 58 A CB -1.253 17.778 19.000 0.052 0.000 0.794 58 A HN 1.393 nan 8.150 nan 0.000 0.465 59 G N -0.862 108.147 108.800 0.349 0.000 2.642 59 G HA2 -0.156 3.801 3.960 -0.005 0.000 0.231 59 G HA3 -0.156 3.801 3.960 -0.005 0.000 0.231 59 G C -2.536 172.545 174.900 0.301 0.000 1.338 59 G CA -0.207 45.108 45.100 0.359 0.000 0.883 59 G HN 0.511 nan 8.290 nan 0.000 0.570 60 P HA 0.297 nan 4.420 nan 0.000 0.293 60 P C -0.156 177.046 177.300 -0.164 0.000 1.304 60 P CA -0.443 62.639 63.100 -0.032 0.000 0.767 60 P CB 0.324 31.950 31.700 -0.123 0.000 1.247 61 H N -1.028 117.737 119.070 -0.507 0.000 2.897 61 H HA 0.036 4.589 4.556 -0.006 0.000 0.347 61 H C 0.076 175.212 175.328 -0.319 0.000 1.068 61 H CA -0.643 55.082 56.048 -0.539 0.000 1.426 61 H CB -0.041 29.438 29.762 -0.471 0.000 1.410 61 H HN 0.288 nan 8.280 nan 0.000 0.597 62 F N 3.483 123.321 119.950 -0.186 0.000 2.571 62 F HA -0.011 4.514 4.527 -0.002 0.000 0.384 62 F C 0.163 175.890 175.800 -0.123 0.000 1.058 62 F CA -0.466 57.433 58.000 -0.168 0.000 1.200 62 F CB -0.056 38.878 39.000 -0.110 0.000 1.077 62 F HN 0.498 nan 8.300 nan 0.000 0.558 63 N N 7.929 126.375 118.700 -0.423 0.000 2.697 63 N HA 0.298 5.035 4.740 -0.005 0.000 0.253 63 N C -2.200 173.103 175.510 -0.346 0.000 1.604 63 N CA -1.394 51.430 53.050 -0.376 0.000 0.772 63 N CB 0.590 38.883 38.487 -0.324 0.000 1.267 63 N HN 0.265 nan 8.380 nan 0.000 0.510 64 P HA -0.017 nan 4.420 nan 0.000 0.223 64 P C 0.865 178.062 177.300 -0.171 0.000 1.151 64 P CA 0.644 63.551 63.100 -0.321 0.000 0.787 64 P CB 0.652 32.087 31.700 -0.441 0.000 0.788 65 L N -0.838 120.313 121.223 -0.120 0.000 2.611 65 L HA 0.153 4.490 4.340 -0.005 0.000 0.229 65 L C 0.416 177.272 176.870 -0.024 0.000 1.137 65 L CA -0.007 54.812 54.840 -0.036 0.000 0.901 65 L CB -0.532 41.536 42.059 0.017 0.000 1.098 65 L HN -0.163 nan 8.230 nan 0.000 0.456 66 S N 0.376 116.055 115.700 -0.035 0.000 3.706 66 S HA -0.173 4.294 4.470 -0.005 0.000 0.363 66 S C 0.253 174.868 174.600 0.025 0.000 0.999 66 S CA 0.894 59.089 58.200 -0.008 0.000 1.143 66 S CB -1.282 61.910 63.200 -0.013 0.000 0.902 66 S HN 0.454 nan 8.310 nan 0.000 0.476 67 K N 0.486 120.923 120.400 0.062 0.000 2.210 67 K HA 0.477 4.794 4.320 -0.005 0.000 0.236 67 K C 0.360 177.009 176.600 0.082 0.000 1.016 67 K CA -0.961 55.354 56.287 0.047 0.000 0.913 67 K CB 0.983 33.488 32.500 0.008 0.000 1.141 67 K HN 0.099 nan 8.250 nan 0.000 0.462 68 K N 0.847 121.228 120.400 -0.031 0.000 2.107 68 K HA 0.088 4.404 4.320 -0.005 0.000 0.251 68 K C -0.152 176.183 176.600 -0.440 0.000 1.012 68 K CA -0.445 55.785 56.287 -0.094 0.000 0.920 68 K CB 0.432 32.894 32.500 -0.064 0.000 1.033 68 K HN 0.465 nan 8.250 nan 0.000 0.478 69 H N -0.529 118.154 119.070 -0.644 0.000 2.897 69 H HA 0.238 4.791 4.556 -0.006 0.000 0.347 69 H C 0.052 175.169 175.328 -0.351 0.000 1.068 69 H CA 1.174 56.739 56.048 -0.805 0.000 1.426 69 H CB 0.559 30.111 29.762 -0.349 0.000 1.410 69 H HN 0.672 nan 8.280 nan 0.000 0.597 70 G N 1.695 109.934 108.800 -0.936 0.000 2.782 70 G HA2 0.498 4.454 3.960 -0.005 0.000 0.304 70 G HA3 0.498 4.454 3.960 -0.005 0.000 0.304 70 G C -0.430 174.174 174.900 -0.494 0.000 1.315 70 G CA -0.508 44.285 45.100 -0.511 0.000 0.791 70 G HN 0.889 nan 8.290 nan 0.000 0.519 71 G N -0.819 107.853 108.800 -0.213 0.000 2.502 71 G HA2 0.564 4.520 3.960 -0.005 0.000 0.305 71 G HA3 0.564 4.520 3.960 -0.005 0.000 0.305 71 G C -0.972 173.883 174.900 -0.076 0.000 1.190 71 G CA -0.916 44.124 45.100 -0.099 0.000 0.933 71 G HN 0.343 nan 8.290 nan 0.000 0.503 72 P HA -0.067 nan 4.420 nan 0.000 0.219 72 P C 1.068 178.359 177.300 -0.016 0.000 1.146 72 P CA 0.976 64.075 63.100 -0.002 0.000 0.808 72 P CB 0.321 32.044 31.700 0.039 0.000 0.779 73 K N -0.320 120.069 120.400 -0.018 0.000 2.444 73 K HA 0.113 4.429 4.320 -0.005 0.000 0.193 73 K C 0.209 176.789 176.600 -0.033 0.000 1.024 73 K CA 0.226 56.501 56.287 -0.020 0.000 1.077 73 K CB -0.182 32.310 32.500 -0.012 0.000 0.833 73 K HN 0.257 nan 8.250 nan 0.000 0.517 74 D N 0.899 121.269 120.400 -0.050 0.000 2.225 74 D HA 0.004 4.641 4.640 -0.005 0.000 0.249 74 D C 1.209 177.472 176.300 -0.062 0.000 1.052 74 D CA -0.099 53.865 54.000 -0.060 0.000 0.909 74 D CB 1.741 42.490 40.800 -0.085 0.000 1.186 74 D HN -0.090 nan 8.370 nan 0.000 0.431 75 E N 1.162 121.330 120.200 -0.053 0.000 2.047 75 E HA -0.198 4.149 4.350 -0.005 0.000 0.191 75 E C 0.160 176.724 176.600 -0.061 0.000 0.987 75 E CA 1.105 57.475 56.400 -0.051 0.000 0.799 75 E CB 0.114 29.790 29.700 -0.040 0.000 0.752 75 E HN 0.357 nan 8.360 nan 0.000 0.449 76 E N 0.758 120.915 120.200 -0.071 0.000 1.996 76 E HA 0.184 4.531 4.350 -0.005 0.000 0.280 76 E C -0.812 175.702 176.600 -0.143 0.000 1.092 76 E CA -0.267 56.080 56.400 -0.087 0.000 0.862 76 E CB 0.002 29.656 29.700 -0.076 0.000 1.066 76 E HN 0.249 nan 8.360 nan 0.000 0.396 77 R N 1.988 122.398 120.500 -0.151 0.000 2.716 77 R HA 0.430 4.766 4.340 -0.005 0.000 0.271 77 R C -0.899 175.319 176.300 -0.136 0.000 1.028 77 R CA -0.965 54.995 56.100 -0.234 0.000 0.883 77 R CB 0.658 30.853 30.300 -0.175 0.000 1.250 77 R HN 0.373 nan 8.270 nan 0.000 0.465 78 H N -0.216 118.807 119.070 -0.078 0.000 2.551 78 H HA 0.122 4.676 4.556 -0.005 0.000 0.358 78 H C 1.074 176.361 175.328 -0.069 0.000 1.151 78 H CA -0.710 55.304 56.048 -0.057 0.000 1.374 78 H CB 1.730 31.511 29.762 0.031 0.000 1.473 78 H HN 0.271 nan 8.280 nan 0.000 0.574 79 V N 2.404 122.320 119.914 0.002 0.000 2.392 79 V HA -0.218 3.898 4.120 -0.005 0.000 0.249 79 V C 2.245 178.392 176.094 0.088 0.000 1.059 79 V CA 2.345 64.635 62.300 -0.017 0.000 1.051 79 V CB -0.674 31.044 31.823 -0.175 0.000 0.658 79 V HN 1.072 nan 8.190 nan 0.000 0.455 80 G N -0.805 108.073 108.800 0.128 0.000 2.848 80 G HA2 -0.066 3.890 3.960 -0.005 0.000 0.208 80 G HA3 -0.066 3.890 3.960 -0.005 0.000 0.208 80 G C 0.185 175.155 174.900 0.116 0.000 1.152 80 G CA -0.095 45.097 45.100 0.153 0.000 0.789 80 G HN 0.448 nan 8.290 nan 0.000 0.531 81 D N 1.046 121.523 120.400 0.128 0.000 2.470 81 D HA 0.165 4.802 4.640 -0.005 0.000 0.226 81 D C 1.207 177.591 176.300 0.140 0.000 1.196 81 D CA -0.002 54.086 54.000 0.147 0.000 0.979 81 D CB 0.890 41.681 40.800 -0.015 0.000 1.059 81 D HN 0.164 nan 8.370 nan 0.000 0.515 82 L N 1.012 122.345 121.223 0.183 0.000 2.653 82 L HA 0.221 4.558 4.340 -0.005 0.000 0.232 82 L C 1.594 178.591 176.870 0.212 0.000 1.169 82 L CA -0.288 54.655 54.840 0.172 0.000 0.951 82 L CB -0.531 41.624 42.059 0.161 0.000 1.181 82 L HN 0.470 nan 8.230 nan 0.000 0.460 83 G N 1.071 109.999 108.800 0.212 0.000 2.514 83 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.265 83 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.265 83 G C -0.163 174.845 174.900 0.181 0.000 1.150 83 G CA -0.361 44.848 45.100 0.182 0.000 0.959 83 G HN 0.333 nan 8.290 nan 0.000 0.556 84 N N 0.179 118.959 118.700 0.134 0.000 2.272 84 N HA 0.594 5.330 4.740 -0.005 0.000 0.305 84 N C 0.036 175.573 175.510 0.044 0.000 1.103 84 N CA 0.256 53.367 53.050 0.102 0.000 0.791 84 N CB 2.289 40.818 38.487 0.069 0.000 1.356 84 N HN 1.211 nan 8.380 nan 0.000 0.486 85 V N -1.006 118.903 119.914 -0.008 0.000 2.713 85 V HA 0.711 4.828 4.120 -0.005 0.000 0.307 85 V C 0.117 176.205 176.094 -0.010 0.000 1.052 85 V CA -0.334 61.896 62.300 -0.117 0.000 0.967 85 V CB 1.595 33.206 31.823 -0.353 0.000 1.019 85 V HN 0.540 nan 8.190 nan 0.000 0.459 86 T N 3.297 117.837 114.554 -0.023 0.000 2.786 86 T HA 0.759 5.106 4.350 -0.005 0.000 0.283 86 T C -0.008 174.704 174.700 0.020 0.000 0.992 86 T CA 0.085 62.199 62.100 0.023 0.000 0.954 86 T CB 1.236 70.106 68.868 0.003 0.000 0.934 86 T HN 1.321 nan 8.240 nan 0.000 0.440 87 A N 3.388 126.253 122.820 0.074 0.000 2.306 87 A HA 0.657 4.973 4.320 -0.005 0.000 0.314 87 A C 0.317 177.919 177.584 0.029 0.000 1.164 87 A CA -0.870 51.188 52.037 0.034 0.000 0.822 87 A CB 0.327 19.355 19.000 0.046 0.000 1.130 87 A HN 0.865 nan 8.150 nan 0.000 0.496 88 D N 1.022 121.425 120.400 0.005 0.000 2.440 88 D HA 0.077 4.714 4.640 -0.005 0.000 0.269 88 D C 0.890 177.195 176.300 0.009 0.000 1.249 88 D CA -0.346 53.657 54.000 0.004 0.000 1.055 88 D CB 0.397 41.194 40.800 -0.005 0.000 1.104 88 D HN 0.465 nan 8.370 nan 0.000 0.561 89 K N -1.095 119.309 120.400 0.006 0.000 2.280 89 K HA -0.078 4.239 4.320 -0.005 0.000 0.202 89 K C 0.901 177.504 176.600 0.004 0.000 1.047 89 K CA 0.698 56.989 56.287 0.008 0.000 0.942 89 K CB -0.056 32.447 32.500 0.005 0.000 0.739 89 K HN 0.253 nan 8.250 nan 0.000 0.457 90 N N -0.084 118.615 118.700 -0.002 0.000 2.461 90 N HA -0.004 4.733 4.740 -0.005 0.000 0.188 90 N C 0.748 176.251 175.510 -0.011 0.000 1.134 90 N CA 1.084 54.130 53.050 -0.006 0.000 0.878 90 N CB 0.835 39.316 38.487 -0.009 0.000 0.972 90 N HN 0.447 nan 8.380 nan 0.000 0.456 91 G N -0.361 108.434 108.800 -0.009 0.000 2.157 91 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.248 91 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.248 91 G C -0.157 174.717 174.900 -0.044 0.000 0.979 91 G CA 0.129 45.216 45.100 -0.022 0.000 0.650 91 G HN 0.182 nan 8.290 nan 0.000 0.529 92 V N 0.875 120.767 119.914 -0.037 0.000 2.394 92 V HA 0.781 4.898 4.120 -0.005 0.000 0.282 92 V C 0.564 176.625 176.094 -0.055 0.000 1.031 92 V CA -0.129 62.141 62.300 -0.050 0.000 0.881 92 V CB 1.533 33.333 31.823 -0.038 0.000 0.982 92 V HN 1.162 nan 8.190 nan 0.000 0.451 93 A N 6.463 129.233 122.820 -0.084 0.000 2.287 93 A HA 0.784 5.101 4.320 -0.005 0.000 0.317 93 A C -0.648 176.867 177.584 -0.114 0.000 1.220 93 A CA -0.532 51.446 52.037 -0.099 0.000 0.835 93 A CB 0.536 19.450 19.000 -0.142 0.000 1.180 93 A HN 0.601 nan 8.150 nan 0.000 0.500 94 I N 3.430 123.945 120.570 -0.093 0.000 2.342 94 I HA 0.221 4.388 4.170 -0.005 0.000 0.291 94 I C 0.029 176.077 176.117 -0.115 0.000 1.010 94 I CA -0.398 60.850 61.300 -0.087 0.000 1.308 94 I CB 1.176 39.142 38.000 -0.056 0.000 1.400 94 I HN 0.303 nan 8.210 nan 0.000 0.488 95 V N 6.242 126.074 119.914 -0.136 0.000 2.432 95 V HA 0.325 4.442 4.120 -0.005 0.000 0.275 95 V C -0.103 175.941 176.094 -0.083 0.000 1.043 95 V CA -0.282 61.922 62.300 -0.161 0.000 0.925 95 V CB 1.531 33.218 31.823 -0.227 0.000 0.985 95 V HN 0.695 nan 8.190 nan 0.000 0.466 96 D N 5.138 125.504 120.400 -0.057 0.000 2.323 96 D HA 0.452 5.089 4.640 -0.005 0.000 0.242 96 D C -1.076 175.225 176.300 0.002 0.000 1.347 96 D CA -0.147 53.839 54.000 -0.025 0.000 0.988 96 D CB 0.790 41.576 40.800 -0.024 0.000 1.314 96 D HN 0.415 nan 8.370 nan 0.000 0.564 97 I N 2.162 122.747 120.570 0.025 0.000 2.647 97 I HA 0.464 4.631 4.170 -0.005 0.000 0.295 97 I C -0.553 175.598 176.117 0.058 0.000 1.078 97 I CA -1.145 60.190 61.300 0.058 0.000 1.048 97 I CB 2.575 40.647 38.000 0.119 0.000 1.239 97 I HN 0.014 nan 8.210 nan 0.000 0.421 98 V N 3.615 123.562 119.914 0.054 0.000 2.540 98 V HA 0.455 4.572 4.120 -0.005 0.000 0.302 98 V C -1.069 175.060 176.094 0.059 0.000 1.035 98 V CA -0.443 61.890 62.300 0.054 0.000 0.873 98 V CB 2.075 33.919 31.823 0.036 0.000 0.992 98 V HN 0.725 nan 8.190 nan 0.000 0.428 99 D N 4.413 124.854 120.400 0.069 0.000 2.780 99 D HA 0.591 5.228 4.640 -0.005 0.000 0.242 99 D C -2.023 174.297 176.300 0.033 0.000 1.135 99 D CA -1.471 52.564 54.000 0.059 0.000 0.859 99 D CB 3.283 44.137 40.800 0.089 0.000 1.530 99 D HN 0.297 nan 8.370 nan 0.000 0.493 100 P HA 0.131 nan 4.420 nan 0.000 0.257 100 P C 0.768 178.017 177.300 -0.085 0.000 1.241 100 P CA 0.212 63.292 63.100 -0.034 0.000 0.816 100 P CB 0.701 32.376 31.700 -0.041 0.000 1.150 101 L N -0.435 120.746 121.223 -0.069 0.000 2.500 101 L HA 0.242 4.578 4.340 -0.005 0.000 0.219 101 L C 1.623 178.452 176.870 -0.068 0.000 1.057 101 L CA -0.095 54.656 54.840 -0.149 0.000 0.854 101 L CB -0.121 41.878 42.059 -0.099 0.000 1.078 101 L HN -0.123 nan 8.230 nan 0.000 0.480 102 I N -1.419 119.186 120.570 0.057 0.000 2.945 102 I HA 0.395 4.562 4.170 -0.005 0.000 0.292 102 I C 0.342 176.533 176.117 0.124 0.000 1.093 102 I CA -0.166 61.225 61.300 0.151 0.000 1.336 102 I CB 1.221 39.312 38.000 0.152 0.000 1.435 102 I HN 0.054 nan 8.210 nan 0.000 0.593 103 S N 3.680 119.473 115.700 0.155 0.000 2.705 103 S HA 0.542 5.008 4.470 -0.005 0.000 0.280 103 S C -0.259 174.374 174.600 0.054 0.000 1.174 103 S CA -0.958 57.309 58.200 0.112 0.000 0.823 103 S CB 1.574 64.865 63.200 0.152 0.000 1.162 103 S HN 0.723 nan 8.310 nan 0.000 0.487 104 L N 0.869 122.114 121.223 0.037 0.000 2.857 104 L HA 0.502 4.838 4.340 -0.005 0.000 0.249 104 L C 0.507 177.378 176.870 0.003 0.000 1.172 104 L CA -0.005 54.830 54.840 -0.008 0.000 0.980 104 L CB 0.682 42.742 42.059 0.002 0.000 1.299 104 L HN 0.742 nan 8.230 nan 0.000 0.535 105 S N -0.469 115.251 115.700 0.032 0.000 2.548 105 S HA 0.667 5.133 4.470 -0.005 0.000 0.278 105 S C -0.236 174.396 174.600 0.054 0.000 1.150 105 S CA 0.239 58.456 58.200 0.029 0.000 0.907 105 S CB 1.501 64.718 63.200 0.029 0.000 1.108 105 S HN 0.504 nan 8.310 nan 0.000 0.459 106 G N 3.791 112.612 108.800 0.035 0.000 2.615 106 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.218 106 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.218 106 G C 0.392 175.305 174.900 0.021 0.000 1.339 106 G CA 0.888 46.011 45.100 0.037 0.000 0.884 106 G HN 1.119 nan 8.290 nan 0.000 0.559 107 E N -0.756 119.429 120.200 -0.025 0.000 2.130 107 E HA -0.120 4.226 4.350 -0.005 0.000 0.196 107 E C 1.864 178.329 176.600 -0.224 0.000 0.998 107 E CA 2.695 58.985 56.400 -0.183 0.000 0.806 107 E CB -0.283 29.201 29.700 -0.361 0.000 0.738 107 E HN 0.609 nan 8.360 nan 0.000 0.459 108 Y N 0.172 120.553 120.300 0.134 0.000 2.470 108 Y HA 0.319 4.866 4.550 -0.005 0.000 0.284 108 Y C 0.722 176.759 175.900 0.229 0.000 1.188 108 Y CA 0.109 58.343 58.100 0.222 0.000 1.269 108 Y CB 0.088 38.616 38.460 0.114 0.000 1.094 108 Y HN -0.114 nan 8.280 nan 0.000 0.518 109 S N 1.462 117.263 115.700 0.167 0.000 2.549 109 S HA 0.082 4.549 4.470 -0.005 0.000 0.286 109 S C 1.220 175.742 174.600 -0.130 0.000 1.314 109 S CA -0.343 57.873 58.200 0.027 0.000 1.062 109 S CB 0.129 63.312 63.200 -0.029 0.000 0.865 109 S HN 0.517 nan 8.310 nan 0.000 0.498 110 I N 3.095 123.560 120.570 -0.175 0.000 3.956 110 I HA 0.375 4.542 4.170 -0.005 0.000 0.333 110 I C -0.236 175.684 176.117 -0.328 0.000 1.302 110 I CA -0.524 60.580 61.300 -0.328 0.000 1.122 110 I CB 0.062 37.893 38.000 -0.280 0.000 1.013 110 I HN 0.361 nan 8.210 nan 0.000 0.405 111 I N 3.716 124.139 120.570 -0.246 0.000 2.683 111 I HA 0.117 4.284 4.170 -0.005 0.000 0.286 111 I C 1.573 177.584 176.117 -0.177 0.000 1.175 111 I CA 1.360 62.542 61.300 -0.197 0.000 1.429 111 I CB -0.249 37.675 38.000 -0.126 0.000 1.371 111 I HN 0.610 nan 8.210 nan 0.000 0.569 112 G N 6.138 114.851 108.800 -0.146 0.000 2.176 112 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.253 112 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.253 112 G C 0.678 175.505 174.900 -0.122 0.000 0.979 112 G CA -0.060 44.974 45.100 -0.109 0.000 0.641 112 G HN 0.587 nan 8.290 nan 0.000 0.530 113 R N -0.551 119.836 120.500 -0.190 0.000 2.740 113 R HA 0.724 5.061 4.340 -0.005 0.000 0.223 113 R C -0.456 175.774 176.300 -0.116 0.000 1.362 113 R CA -0.145 55.839 56.100 -0.193 0.000 1.069 113 R CB 0.516 30.598 30.300 -0.363 0.000 1.739 113 R HN 0.128 nan 8.270 nan 0.000 0.533 114 T N 1.527 116.038 114.554 -0.071 0.000 2.848 114 T HA 0.368 4.715 4.350 -0.005 0.000 0.285 114 T C -0.509 174.184 174.700 -0.010 0.000 0.995 114 T CA -0.709 61.374 62.100 -0.028 0.000 0.970 114 T CB 1.290 70.154 68.868 -0.006 0.000 0.976 114 T HN 0.168 nan 8.240 nan 0.000 0.441 115 M N 3.299 122.891 119.600 -0.014 0.000 2.233 115 M HA 0.508 4.985 4.480 -0.005 0.000 0.355 115 M C -0.519 175.751 176.300 -0.051 0.000 1.191 115 M CA -0.716 54.562 55.300 -0.037 0.000 1.101 115 M CB 1.068 33.677 32.600 0.016 0.000 1.592 115 M HN 0.281 nan 8.290 nan 0.000 0.461 116 V N 3.344 123.213 119.914 -0.074 0.000 2.656 116 V HA 0.586 4.702 4.120 -0.005 0.000 0.307 116 V C -0.674 175.419 176.094 -0.001 0.000 1.051 116 V CA -0.948 61.271 62.300 -0.135 0.000 0.893 116 V CB 2.493 34.068 31.823 -0.413 0.000 0.999 116 V HN 0.655 nan 8.190 nan 0.000 0.426 117 V N 4.563 124.483 119.914 0.011 0.000 2.513 117 V HA 0.597 4.714 4.120 -0.005 0.000 0.299 117 V C -0.503 175.574 176.094 -0.028 0.000 1.035 117 V CA -0.232 62.150 62.300 0.136 0.000 0.889 117 V CB 1.522 33.428 31.823 0.138 0.000 0.988 117 V HN 0.918 nan 8.190 nan 0.000 0.440 118 H N 3.494 122.665 119.070 0.167 0.000 2.544 118 H HA 0.311 4.864 4.556 -0.005 0.000 0.342 118 H C 0.567 176.051 175.328 0.260 0.000 1.185 118 H CA -0.064 56.098 56.048 0.190 0.000 1.264 118 H CB 2.094 31.989 29.762 0.221 0.000 1.607 118 H HN 0.836 nan 8.280 nan 0.000 0.550 119 E N 1.085 121.492 120.200 0.346 0.000 2.150 119 E HA -0.082 4.265 4.350 -0.005 0.000 0.193 119 E C -0.321 176.425 176.600 0.244 0.000 0.985 119 E CA 1.126 57.701 56.400 0.293 0.000 0.814 119 E CB 0.411 30.220 29.700 0.182 0.000 0.752 119 E HN 0.396 nan 8.360 nan 0.000 0.466 120 K N 0.074 120.576 120.400 0.170 0.000 2.352 120 K HA 0.406 4.723 4.320 -0.005 0.000 0.240 120 K C -2.708 173.886 176.600 -0.009 0.000 1.017 120 K CA -2.428 53.868 56.287 0.014 0.000 0.851 120 K CB 1.818 34.339 32.500 0.034 0.000 1.261 120 K HN -0.176 nan 8.250 nan 0.000 0.451 121 P HA -0.040 nan 4.420 nan 0.000 0.272 121 P C -1.105 176.221 177.300 0.044 0.000 1.223 121 P CA -0.046 63.041 63.100 -0.021 0.000 0.784 121 P CB 0.430 32.109 31.700 -0.034 0.000 0.923 122 D N 1.600 122.057 120.400 0.096 0.000 2.277 122 D HA 0.016 4.653 4.640 -0.005 0.000 0.249 122 D C 0.310 176.689 176.300 0.132 0.000 1.134 122 D CA -0.202 53.896 54.000 0.164 0.000 0.863 122 D CB 0.578 41.559 40.800 0.301 0.000 1.143 122 D HN 0.312 nan 8.370 nan 0.000 0.458 123 D N 3.772 124.240 120.400 0.113 0.000 2.336 123 D HA -0.043 4.593 4.640 -0.005 0.000 0.229 123 D C 1.113 177.474 176.300 0.101 0.000 1.061 123 D CA -0.122 53.927 54.000 0.083 0.000 0.875 123 D CB -0.546 40.285 40.800 0.051 0.000 0.904 123 D HN 0.547 nan 8.370 nan 0.000 0.525 124 L N -1.230 120.092 121.223 0.164 0.000 4.040 124 L HA -0.226 4.111 4.340 -0.005 0.000 0.410 124 L C 1.300 178.201 176.870 0.051 0.000 1.187 124 L CA 0.174 55.068 54.840 0.090 0.000 0.956 124 L CB -2.258 39.821 42.059 0.033 0.000 2.022 124 L HN 0.427 nan 8.230 nan 0.000 0.897 125 G N -0.217 108.693 108.800 0.184 0.000 2.148 125 G HA2 -0.336 3.620 3.960 -0.005 0.000 0.254 125 G HA3 -0.336 3.620 3.960 -0.005 0.000 0.254 125 G C 0.680 175.607 174.900 0.045 0.000 0.981 125 G CA 0.620 45.798 45.100 0.130 0.000 0.670 125 G HN 0.557 nan 8.290 nan 0.000 0.528 126 R N -0.034 120.491 120.500 0.040 0.000 2.468 126 R HA 0.321 4.658 4.340 -0.005 0.000 0.280 126 R C 2.402 178.712 176.300 0.018 0.000 0.963 126 R CA 0.462 56.573 56.100 0.019 0.000 1.083 126 R CB 0.259 30.566 30.300 0.012 0.000 1.200 126 R HN 0.279 nan 8.270 nan 0.000 0.541 127 G N 0.080 108.893 108.800 0.023 0.000 2.448 127 G HA2 -0.013 3.944 3.960 -0.005 0.000 0.218 127 G HA3 -0.013 3.944 3.960 -0.005 0.000 0.218 127 G C 1.086 175.990 174.900 0.008 0.000 1.135 127 G CA 0.776 45.885 45.100 0.014 0.000 0.784 127 G HN 0.443 nan 8.290 nan 0.000 0.543 128 G N -0.270 108.534 108.800 0.006 0.000 2.176 128 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.232 128 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.232 128 G C 0.245 175.145 174.900 0.001 0.000 0.986 128 G CA 0.476 45.577 45.100 0.002 0.000 0.643 128 G HN 1.005 nan 8.290 nan 0.000 0.522 129 N N -0.158 118.542 118.700 -0.000 0.000 2.525 129 N HA 0.494 5.230 4.740 -0.005 0.000 0.288 129 N C 0.828 176.335 175.510 -0.006 0.000 1.242 129 N CA -0.354 52.694 53.050 -0.003 0.000 0.905 129 N CB 0.813 39.298 38.487 -0.003 0.000 1.258 129 N HN 0.136 nan 8.380 nan 0.000 0.551 130 E N -0.627 119.568 120.200 -0.008 0.000 2.106 130 E HA -0.241 4.105 4.350 -0.005 0.000 0.192 130 E C 0.843 177.431 176.600 -0.020 0.000 0.984 130 E CA 0.966 57.360 56.400 -0.010 0.000 0.806 130 E CB 0.095 29.790 29.700 -0.009 0.000 0.750 130 E HN 0.661 nan 8.360 nan 0.000 0.458 131 E N 0.428 120.614 120.200 -0.025 0.000 2.153 131 E HA -0.158 4.189 4.350 -0.005 0.000 0.194 131 E C 1.911 178.471 176.600 -0.065 0.000 0.988 131 E CA 1.279 57.653 56.400 -0.045 0.000 0.811 131 E CB -0.420 29.259 29.700 -0.036 0.000 0.746 131 E HN 0.129 nan 8.360 nan 0.000 0.466 132 S N -0.921 114.757 115.700 -0.036 0.000 2.383 132 S HA -0.186 4.280 4.470 -0.005 0.000 0.229 132 S C 1.974 176.574 174.600 0.001 0.000 1.030 132 S CA 2.082 60.269 58.200 -0.021 0.000 1.002 132 S CB -0.774 62.432 63.200 0.011 0.000 0.829 132 S HN 0.623 nan 8.310 nan 0.000 0.467 133 T N -1.792 112.761 114.554 -0.000 0.000 3.113 133 T HA 0.162 4.509 4.350 -0.005 0.000 0.263 133 T C 1.420 176.137 174.700 0.029 0.000 1.143 133 T CA 0.668 62.779 62.100 0.018 0.000 1.090 133 T CB -0.114 68.756 68.868 0.004 0.000 0.922 133 T HN 0.443 nan 8.240 nan 0.000 0.521 134 K N 0.515 120.888 120.400 -0.044 0.000 2.325 134 K HA 0.134 4.451 4.320 -0.005 0.000 0.203 134 K C 1.932 178.315 176.600 -0.362 0.000 1.128 134 K CA 1.084 57.319 56.287 -0.087 0.000 0.931 134 K CB 0.636 33.066 32.500 -0.117 0.000 1.125 134 K HN 0.472 nan 8.250 nan 0.000 0.487 135 T N -3.730 110.527 114.554 -0.495 0.000 3.130 135 T HA 0.230 4.576 4.350 -0.005 0.000 0.288 135 T C 1.097 175.367 174.700 -0.717 0.000 0.936 135 T CA 0.345 62.028 62.100 -0.695 0.000 0.897 135 T CB 1.062 69.716 68.868 -0.355 0.000 1.178 135 T HN 0.279 nan 8.240 nan 0.000 0.543 136 G N 2.499 110.935 108.800 -0.608 0.000 2.155 136 G HA2 -0.362 3.594 3.960 -0.005 0.000 0.257 136 G HA3 -0.362 3.594 3.960 -0.005 0.000 0.257 136 G C 0.358 175.213 174.900 -0.074 0.000 0.983 136 G CA 0.184 45.173 45.100 -0.185 0.000 0.676 136 G HN 0.850 nan 8.290 nan 0.000 0.528 137 N N -2.194 116.447 118.700 -0.099 0.000 2.725 137 N HA -0.205 4.532 4.740 -0.005 0.000 0.249 137 N C 1.467 176.964 175.510 -0.022 0.000 1.103 137 N CA 1.444 54.468 53.050 -0.042 0.000 0.707 137 N CB -1.134 37.345 38.487 -0.013 0.000 1.043 137 N HN 1.435 nan 8.380 nan 0.000 0.553 138 A N -0.108 122.675 122.820 -0.062 0.000 2.119 138 A HA 0.452 4.769 4.320 -0.005 0.000 0.217 138 A C 1.717 179.335 177.584 0.057 0.000 1.153 138 A CA 1.499 53.511 52.037 -0.041 0.000 0.692 138 A CB -0.376 18.509 19.000 -0.193 0.000 0.799 138 A HN 1.165 nan 8.150 nan 0.000 0.458 139 G N -0.614 108.232 108.800 0.075 0.000 2.593 139 G HA2 -0.055 3.902 3.960 -0.005 0.000 0.237 139 G HA3 -0.055 3.902 3.960 -0.005 0.000 0.237 139 G C 0.362 175.452 174.900 0.316 0.000 1.312 139 G CA 0.350 45.545 45.100 0.159 0.000 0.896 139 G HN 1.780 nan 8.290 nan 0.000 0.574 140 S N -0.339 115.499 115.700 0.230 0.000 2.580 140 S HA 0.461 4.928 4.470 -0.005 0.000 0.266 140 S C 0.517 175.225 174.600 0.180 0.000 1.354 140 S CA 0.718 59.033 58.200 0.192 0.000 1.008 140 S CB 0.688 63.953 63.200 0.109 0.000 0.898 140 S HN 0.826 nan 8.310 nan 0.000 0.555 141 R N 1.691 122.209 120.500 0.030 0.000 2.215 141 R HA 0.353 4.690 4.340 -0.005 0.000 0.337 141 R C 0.557 176.804 176.300 -0.089 0.000 1.010 141 R CA -0.344 55.658 56.100 -0.163 0.000 0.871 141 R CB 0.494 30.681 30.300 -0.188 0.000 1.134 141 R HN 0.649 nan 8.270 nan 0.000 0.477 142 L N 1.367 122.544 121.223 -0.077 0.000 2.179 142 L HA 0.159 4.496 4.340 -0.005 0.000 0.208 142 L C 0.851 177.689 176.870 -0.054 0.000 1.096 142 L CA 0.668 55.485 54.840 -0.040 0.000 0.779 142 L CB -0.008 42.036 42.059 -0.025 0.000 0.922 142 L HN 0.622 nan 8.230 nan 0.000 0.443 143 A N -1.133 121.643 122.820 -0.073 0.000 2.608 143 A HA 0.604 4.921 4.320 -0.005 0.000 0.292 143 A C -1.218 176.327 177.584 -0.065 0.000 1.066 143 A CA -0.534 51.470 52.037 -0.056 0.000 0.676 143 A CB 1.163 20.140 19.000 -0.039 0.000 1.277 143 A HN 0.217 nan 8.150 nan 0.000 0.413 144 c N -0.941 117.629 118.600 -0.050 0.000 3.321 144 c HA 1.056 5.623 4.570 -0.005 0.000 0.329 144 c C 0.090 174.167 174.090 -0.022 0.000 1.394 144 c CA -0.070 56.229 56.329 -0.050 0.000 1.291 144 c CB 1.216 43.669 42.510 -0.096 0.000 1.606 144 c HN 2.465 nan 8.230 nan 0.000 0.463 145 G N -0.097 108.697 108.800 -0.011 0.000 2.698 145 G HA2 0.628 4.584 3.960 -0.005 0.000 0.293 145 G HA3 0.628 4.584 3.960 -0.005 0.000 0.293 145 G C -1.563 173.335 174.900 -0.004 0.000 1.437 145 G CA -0.531 44.568 45.100 -0.002 0.000 0.852 145 G HN 1.231 nan 8.290 nan 0.000 0.499 146 V N 1.187 121.097 119.914 -0.008 0.000 2.614 146 V HA 0.268 4.385 4.120 -0.005 0.000 0.291 146 V C 0.492 176.571 176.094 -0.026 0.000 1.049 146 V CA -0.208 62.079 62.300 -0.021 0.000 1.038 146 V CB 1.220 33.032 31.823 -0.019 0.000 0.980 146 V HN 0.517 nan 8.190 nan 0.000 0.481 147 I N 4.399 124.929 120.570 -0.067 0.000 2.337 147 I HA 0.445 4.612 4.170 -0.005 0.000 0.291 147 I C 0.944 177.005 176.117 -0.094 0.000 1.046 147 I CA 0.459 61.697 61.300 -0.103 0.000 1.324 147 I CB 0.712 38.544 38.000 -0.280 0.000 1.409 147 I HN 0.739 nan 8.210 nan 0.000 0.494 148 G N 6.474 115.249 108.800 -0.041 0.000 2.489 148 G HA2 0.674 4.630 3.960 -0.005 0.000 0.327 148 G HA3 0.674 4.630 3.960 -0.005 0.000 0.327 148 G C -0.435 174.460 174.900 -0.010 0.000 1.189 148 G CA -0.821 44.263 45.100 -0.026 0.000 0.962 148 G HN 0.471 nan 8.290 nan 0.000 0.486 149 I N 1.319 121.885 120.570 -0.007 0.000 2.533 149 I HA 0.337 4.503 4.170 -0.005 0.000 0.284 149 I C 0.890 177.027 176.117 0.034 0.000 1.109 149 I CA 0.005 61.311 61.300 0.010 0.000 1.412 149 I CB 1.048 39.050 38.000 0.002 0.000 1.396 149 I HN 0.473 nan 8.210 nan 0.000 0.543 150 A N 7.274 130.129 122.820 0.057 0.000 2.311 150 A HA 0.495 4.812 4.320 -0.005 0.000 0.334 150 A C -0.042 177.578 177.584 0.059 0.000 1.139 150 A CA -0.751 51.330 52.037 0.073 0.000 0.830 150 A CB 1.127 20.200 19.000 0.122 0.000 1.234 150 A HN 0.744 nan 8.150 nan 0.000 0.483 151 K N 0.000 120.432 120.400 0.054 0.000 2.780 151 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 151 K CA 0.000 56.311 56.287 0.040 0.000 0.838 151 K CB 0.000 32.520 32.500 0.034 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543