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 2hx7_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCSPHQGAGM KGTLTLK 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 0.000 177.578 177.584 -0.010 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 E N -0.328 119.872 120.200 0.000 0.000 2.266 2 E HA 0.542 4.893 4.350 0.002 0.000 0.268 2 E C -0.856 175.757 176.600 0.021 0.000 0.879 2 E CA -0.432 55.962 56.400 -0.010 0.000 0.762 2 E CB 1.784 31.484 29.700 -0.001 0.000 1.199 2 E HN 0.660 nan 8.360 nan 0.000 0.422 3 c N 1.271 119.844 118.600 -0.044 0.000 3.101 3 c HA 0.312 4.883 4.570 0.002 0.000 0.253 3 c C 0.287 174.111 174.090 -0.444 0.000 1.754 3 c CA -0.381 55.925 56.329 -0.037 0.000 1.756 3 c CB -0.849 41.628 42.510 -0.054 0.000 3.227 3 c HN 0.643 nan 8.230 nan 0.000 0.483 4 S N -0.690 114.713 115.700 -0.495 0.000 2.607 4 S HA 0.847 5.319 4.470 0.002 0.000 0.273 4 S C -1.462 172.824 174.600 -0.524 0.000 1.148 4 S CA -0.585 57.127 58.200 -0.813 0.000 0.833 4 S CB 1.995 64.897 63.200 -0.496 0.000 1.130 4 S HN 0.210 nan 8.310 nan 0.000 0.470 5 V N 0.810 120.397 119.914 -0.545 0.000 2.932 5 V HA 0.553 4.674 4.120 0.002 0.000 0.307 5 V C -1.991 173.921 176.094 -0.303 0.000 1.147 5 V CA -0.645 61.489 62.300 -0.277 0.000 0.951 5 V CB 2.212 33.961 31.823 -0.123 0.000 1.031 5 V HN 1.060 nan 8.190 nan 0.000 0.426 6 D N 4.788 125.066 120.400 -0.204 0.000 2.177 6 D HA 0.581 5.222 4.640 0.002 0.000 0.247 6 D C -0.461 175.742 176.300 -0.161 0.000 1.063 6 D CA 0.317 54.212 54.000 -0.176 0.000 0.867 6 D CB 2.224 42.959 40.800 -0.109 0.000 1.168 6 D HN 0.612 nan 8.370 nan 0.000 0.445 7 I N 0.632 121.104 120.570 -0.163 0.000 2.769 7 I HA 0.246 4.417 4.170 0.002 0.000 0.298 7 I C -1.342 174.787 176.117 0.019 0.000 1.128 7 I CA -0.597 60.636 61.300 -0.113 0.000 1.031 7 I CB 1.821 39.652 38.000 -0.282 0.000 1.235 7 I HN 0.136 nan 8.210 nan 0.000 0.423 8 Q N 4.100 123.967 119.800 0.111 0.000 2.345 8 Q HA 0.656 4.997 4.340 0.002 0.000 0.268 8 Q C -0.709 175.439 176.000 0.247 0.000 1.054 8 Q CA -0.920 54.977 55.803 0.156 0.000 0.835 8 Q CB 2.366 31.166 28.738 0.104 0.000 1.339 8 Q HN 0.793 nan 8.270 nan 0.000 0.447 9 G N 1.558 110.426 108.800 0.113 0.000 2.530 9 G HA2 0.477 4.438 3.960 0.002 0.000 0.316 9 G HA3 0.477 4.438 3.960 0.002 0.000 0.316 9 G C -0.852 173.876 174.900 -0.287 0.000 1.298 9 G CA -0.456 44.486 45.100 -0.264 0.000 0.948 9 G HN 0.637 nan 8.290 nan 0.000 0.486 10 N N 0.344 118.912 118.700 -0.220 0.000 2.813 10 N HA 0.311 5.052 4.740 0.002 0.000 0.320 10 N C 0.171 175.725 175.510 0.073 0.000 1.315 10 N CA -0.908 52.113 53.050 -0.049 0.000 0.871 10 N CB 0.844 39.345 38.487 0.024 0.000 1.241 10 N HN 0.151 nan 8.380 nan 0.000 0.602 11 D N -1.042 119.450 120.400 0.155 0.000 2.264 11 D HA -0.062 4.579 4.640 0.002 0.000 0.208 11 D C 0.588 176.919 176.300 0.052 0.000 0.966 11 D CA 1.158 55.249 54.000 0.151 0.000 0.864 11 D CB -0.068 40.808 40.800 0.126 0.000 0.933 11 D HN 0.507 nan 8.370 nan 0.000 0.499 12 Q N -0.383 119.429 119.800 0.019 0.000 2.322 12 Q HA 0.256 4.597 4.340 0.002 0.000 0.203 12 Q C 0.611 176.569 176.000 -0.069 0.000 0.923 12 Q CA -0.176 55.615 55.803 -0.019 0.000 0.949 12 Q CB 0.003 28.735 28.738 -0.009 0.000 1.039 12 Q HN 0.134 nan 8.270 nan 0.000 0.496 13 M N 0.126 119.669 119.600 -0.095 0.000 2.427 13 M HA -0.312 4.169 4.480 0.002 0.000 0.204 13 M C -1.484 174.670 176.300 -0.243 0.000 0.413 13 M CA 0.599 55.775 55.300 -0.206 0.000 0.507 13 M CB -0.735 31.714 32.600 -0.252 0.000 1.823 13 M HN 0.231 nan 8.290 nan 0.000 0.859 14 Q N 0.098 119.755 119.800 -0.238 0.000 2.353 14 Q HA 0.624 4.965 4.340 0.002 0.000 0.268 14 Q C -0.875 175.017 176.000 -0.179 0.000 1.045 14 Q CA -0.763 54.944 55.803 -0.161 0.000 0.811 14 Q CB 1.576 30.288 28.738 -0.043 0.000 1.305 14 Q HN 0.268 nan 8.270 nan 0.000 0.447 15 F N 1.889 121.810 119.950 -0.048 0.000 2.380 15 F HA 0.115 4.645 4.527 0.005 0.000 0.325 15 F C 1.439 177.270 175.800 0.051 0.000 1.136 15 F CA -0.688 57.328 58.000 0.027 0.000 1.171 15 F CB 0.613 39.725 39.000 0.187 0.000 1.230 15 F HN 0.595 nan 8.300 nan 0.000 0.554 16 N N -0.411 118.460 118.700 0.286 0.000 2.276 16 N HA 0.036 4.778 4.740 0.002 0.000 0.212 16 N C -0.285 175.308 175.510 0.138 0.000 1.127 16 N CA 0.152 53.297 53.050 0.159 0.000 0.834 16 N CB 0.438 38.988 38.487 0.104 0.000 1.014 16 N HN 0.524 nan 8.380 nan 0.000 0.491 17 T N 0.010 114.681 114.554 0.195 0.000 2.853 17 T HA 0.312 4.663 4.350 0.002 0.000 0.311 17 T C -0.915 173.978 174.700 0.322 0.000 1.307 17 T CA -0.643 61.571 62.100 0.189 0.000 1.019 17 T CB 0.931 69.867 68.868 0.112 0.000 1.264 17 T HN 0.248 nan 8.240 nan 0.000 0.497 18 N N 1.252 120.115 118.700 0.273 0.000 2.170 18 N HA 0.480 5.221 4.740 0.002 0.000 0.222 18 N C -0.507 175.170 175.510 0.279 0.000 1.218 18 N CA -0.095 53.111 53.050 0.260 0.000 0.889 18 N CB 1.039 39.605 38.487 0.132 0.000 1.083 18 N HN 0.707 nan 8.380 nan 0.000 0.520 19 A N 0.477 123.500 122.820 0.338 0.000 2.480 19 A HA 0.618 4.939 4.320 0.002 0.000 0.289 19 A C -1.403 176.327 177.584 0.243 0.000 1.044 19 A CA -0.637 51.577 52.037 0.295 0.000 0.761 19 A CB 0.710 19.807 19.000 0.160 0.000 1.289 19 A HN 0.181 nan 8.150 nan 0.000 0.401 20 I N 2.361 123.088 120.570 0.262 0.000 2.441 20 I HA 0.541 4.712 4.170 0.002 0.000 0.295 20 I C 0.423 176.576 176.117 0.060 0.000 0.994 20 I CA -0.480 60.883 61.300 0.105 0.000 1.144 20 I CB 2.515 40.534 38.000 0.031 0.000 1.314 20 I HN 0.744 nan 8.210 nan 0.000 0.445 21 T N 2.842 117.400 114.554 0.007 0.000 2.855 21 T HA 0.683 5.034 4.350 0.002 0.000 0.281 21 T C -0.597 173.997 174.700 -0.176 0.000 1.007 21 T CA -0.743 61.331 62.100 -0.043 0.000 1.009 21 T CB 1.816 70.685 68.868 0.001 0.000 0.983 21 T HN 0.190 nan 8.240 nan 0.000 0.455 22 V N 3.106 122.866 119.914 -0.257 0.000 2.409 22 V HA 0.324 4.445 4.120 0.002 0.000 0.291 22 V C 0.041 176.049 176.094 -0.143 0.000 1.020 22 V CA -0.899 61.158 62.300 -0.405 0.000 0.848 22 V CB 1.383 32.852 31.823 -0.591 0.000 0.990 22 V HN 1.032 nan 8.190 nan 0.000 0.430 23 D N 4.831 125.198 120.400 -0.054 0.000 2.401 23 D HA 0.143 4.784 4.640 0.002 0.000 0.254 23 D C 1.197 177.486 176.300 -0.018 0.000 1.192 23 D CA 0.589 54.582 54.000 -0.013 0.000 0.885 23 D CB 1.738 42.549 40.800 0.017 0.000 1.147 23 D HN 0.665 nan 8.370 nan 0.000 0.478 24 K N 2.295 122.687 120.400 -0.014 0.000 2.286 24 K HA -0.130 4.191 4.320 0.002 0.000 0.203 24 K C 2.038 178.637 176.600 -0.002 0.000 1.045 24 K CA 1.665 57.948 56.287 -0.007 0.000 0.935 24 K CB -0.501 32.001 32.500 0.004 0.000 0.737 24 K HN 0.476 nan 8.250 nan 0.000 0.460 25 S N -0.295 115.405 115.700 -0.001 0.000 2.489 25 S HA 0.041 4.513 4.470 0.002 0.000 0.228 25 S C 0.888 175.486 174.600 -0.003 0.000 0.995 25 S CA 0.140 58.339 58.200 -0.001 0.000 0.934 25 S CB -0.628 62.572 63.200 -0.000 0.000 0.771 25 S HN 0.687 nan 8.310 nan 0.000 0.522 26 c N 3.085 121.684 118.600 -0.001 0.000 2.634 26 c HA 0.094 4.665 4.570 0.002 0.000 0.418 26 c C 2.019 176.099 174.090 -0.017 0.000 1.373 26 c CA -0.300 56.026 56.329 -0.004 0.000 1.756 26 c CB 0.003 42.528 42.510 0.025 0.000 2.589 26 c HN 0.546 nan 8.230 nan 0.000 0.602 27 K N 1.675 122.060 120.400 -0.026 0.000 2.062 27 K HA -0.060 4.261 4.320 0.002 0.000 0.205 27 K C 0.545 177.117 176.600 -0.048 0.000 1.051 27 K CA 1.427 57.697 56.287 -0.028 0.000 0.941 27 K CB 0.158 32.641 32.500 -0.029 0.000 0.719 27 K HN 0.794 nan 8.250 nan 0.000 0.440 28 Q N -1.136 118.615 119.800 -0.082 0.000 2.456 28 Q HA 0.360 4.702 4.340 0.002 0.000 0.284 28 Q C -1.883 173.998 176.000 -0.199 0.000 1.061 28 Q CA -0.888 54.820 55.803 -0.158 0.000 0.799 28 Q CB 2.254 30.905 28.738 -0.143 0.000 1.445 28 Q HN 0.070 nan 8.270 nan 0.000 0.411 29 F N 0.179 119.750 119.950 -0.631 0.000 2.551 29 F HA 0.607 5.135 4.527 0.001 0.000 0.316 29 F C -1.009 174.410 175.800 -0.635 0.000 1.089 29 F CA -0.208 57.402 58.000 -0.649 0.000 0.915 29 F CB 2.107 40.620 39.000 -0.811 0.000 1.186 29 F HN 0.354 nan 8.300 nan 0.000 0.456 30 T N 4.949 118.871 114.554 -1.053 0.000 2.824 30 T HA 0.601 4.952 4.350 0.002 0.000 0.282 30 T C -1.213 172.973 174.700 -0.856 0.000 0.993 30 T CA -0.593 61.081 62.100 -0.709 0.000 0.967 30 T CB 1.675 70.253 68.868 -0.482 0.000 0.960 30 T HN 0.340 nan 8.240 nan 0.000 0.441 31 V N 4.346 123.891 119.914 -0.615 0.000 2.384 31 V HA 0.422 4.543 4.120 0.002 0.000 0.287 31 V C -0.376 175.443 176.094 -0.459 0.000 1.020 31 V CA -1.060 60.830 62.300 -0.683 0.000 0.850 31 V CB 1.505 32.628 31.823 -1.167 0.000 0.987 31 V HN 0.791 nan 8.190 nan 0.000 0.436 32 N N 4.725 123.200 118.700 -0.375 0.000 2.527 32 N HA 0.384 5.125 4.740 0.002 0.000 0.236 32 N C -0.818 174.589 175.510 -0.171 0.000 0.999 32 N CA -0.408 52.507 53.050 -0.225 0.000 0.935 32 N CB 2.215 40.593 38.487 -0.181 0.000 1.132 32 N HN 0.512 nan 8.380 nan 0.000 0.511 33 L N 2.185 123.348 121.223 -0.100 0.000 2.307 33 L HA 0.503 4.844 4.340 0.002 0.000 0.282 33 L C 0.253 177.167 176.870 0.074 0.000 1.051 33 L CA -0.015 54.831 54.840 0.009 0.000 0.804 33 L CB 1.025 43.149 42.059 0.108 0.000 1.197 33 L HN 0.579 nan 8.230 nan 0.000 0.431 34 S N 2.502 118.271 115.700 0.115 0.000 2.720 34 S HA 0.571 5.042 4.470 0.002 0.000 0.287 34 S C -1.014 173.728 174.600 0.236 0.000 1.168 34 S CA -0.646 57.644 58.200 0.150 0.000 0.832 34 S CB 1.457 64.713 63.200 0.094 0.000 1.166 34 S HN 0.791 nan 8.310 nan 0.000 0.493 35 H N 1.145 120.290 119.070 0.126 0.000 2.651 35 H HA 0.507 5.063 4.556 0.000 0.000 0.252 35 H C -3.213 172.179 175.328 0.107 0.000 1.365 35 H CA -1.875 54.268 56.048 0.158 0.000 1.539 35 H CB 0.540 30.402 29.762 0.167 0.000 1.621 35 H HN 0.376 nan 8.280 nan 0.000 0.526 36 P HA 0.324 nan 4.420 nan 0.000 0.269 36 P C 0.566 178.052 177.300 0.311 0.000 1.211 36 P CA 1.371 64.603 63.100 0.221 0.000 0.781 36 P CB 0.801 32.584 31.700 0.138 0.000 0.877 37 G N 1.491 110.393 108.800 0.170 0.000 2.396 37 G HA2 -0.158 3.803 3.960 0.002 0.000 0.254 37 G HA3 -0.158 3.803 3.960 0.002 0.000 0.254 37 G C -0.095 174.835 174.900 0.051 0.000 1.248 37 G CA -0.054 45.129 45.100 0.137 0.000 1.033 37 G HN 0.509 nan 8.290 nan 0.000 0.502 38 N N -0.829 117.889 118.700 0.029 0.000 2.145 38 N HA 0.298 5.039 4.740 0.002 0.000 0.219 38 N C 0.362 175.845 175.510 -0.045 0.000 1.266 38 N CA -0.304 52.737 53.050 -0.015 0.000 0.902 38 N CB 0.890 39.380 38.487 0.005 0.000 1.078 38 N HN 0.411 nan 8.380 nan 0.000 0.513 39 L N 2.693 123.890 121.223 -0.042 0.000 2.350 39 L HA 0.440 4.781 4.340 0.002 0.000 0.275 39 L C -2.014 174.780 176.870 -0.126 0.000 1.099 39 L CA -1.752 53.062 54.840 -0.043 0.000 0.808 39 L CB 0.645 42.718 42.059 0.022 0.000 1.149 39 L HN -0.097 nan 8.230 nan 0.000 0.442 40 P HA 0.090 nan 4.420 nan 0.000 0.279 40 P C -0.071 177.201 177.300 -0.046 0.000 1.276 40 P CA -0.668 62.384 63.100 -0.079 0.000 0.801 40 P CB 1.087 32.764 31.700 -0.038 0.000 1.127 41 K N 0.933 121.317 120.400 -0.027 0.000 2.103 41 K HA -0.179 4.142 4.320 0.002 0.000 0.207 41 K C 1.423 178.057 176.600 0.058 0.000 1.048 41 K CA 1.921 58.222 56.287 0.024 0.000 0.930 41 K CB -0.384 32.133 32.500 0.029 0.000 0.716 41 K HN 0.425 nan 8.250 nan 0.000 0.444 42 N N -0.203 118.521 118.700 0.040 0.000 2.467 42 N HA -0.074 4.667 4.740 0.002 0.000 0.184 42 N C 1.160 176.715 175.510 0.075 0.000 1.106 42 N CA 0.714 53.798 53.050 0.056 0.000 0.892 42 N CB 0.306 38.809 38.487 0.028 0.000 0.969 42 N HN 0.052 nan 8.380 nan 0.000 0.454 43 V N -0.908 119.044 119.914 0.063 0.000 3.013 43 V HA 0.299 4.420 4.120 0.002 0.000 0.238 43 V C 0.522 176.667 176.094 0.084 0.000 1.161 43 V CA 0.572 62.911 62.300 0.066 0.000 1.170 43 V CB -0.046 31.798 31.823 0.036 0.000 0.917 43 V HN 0.292 nan 8.190 nan 0.000 0.478 44 M N 1.248 120.887 119.600 0.065 0.000 3.568 44 M HA 0.569 5.050 4.480 0.002 0.000 0.386 44 M C -0.049 176.211 176.300 -0.067 0.000 1.765 44 M CA -0.318 54.997 55.300 0.026 0.000 0.568 44 M CB 0.454 33.060 32.600 0.009 0.000 1.428 44 M HN 0.155 nan 8.290 nan 0.000 0.493 45 G N 0.946 109.768 108.800 0.038 0.000 2.415 45 G HA2 0.516 4.477 3.960 0.002 0.000 0.269 45 G HA3 0.516 4.477 3.960 0.002 0.000 0.269 45 G C -0.961 173.925 174.900 -0.023 0.000 1.209 45 G CA -0.173 44.949 45.100 0.038 0.000 0.835 45 G HN 0.618 nan 8.290 nan 0.000 0.534 46 H N 0.641 119.881 119.070 0.283 0.000 2.637 46 H HA 0.378 4.935 4.556 0.001 0.000 0.363 46 H C -0.134 175.346 175.328 0.254 0.000 1.131 46 H CA -0.819 55.355 56.048 0.211 0.000 1.183 46 H CB 2.289 32.108 29.762 0.094 0.000 1.637 46 H HN 0.695 nan 8.280 nan 0.000 0.531 47 N N 0.521 119.463 118.700 0.402 0.000 2.545 47 N HA 0.272 5.013 4.740 0.002 0.000 0.289 47 N C -1.460 174.365 175.510 0.525 0.000 1.279 47 N CA -0.965 52.324 53.050 0.398 0.000 0.824 47 N CB 1.712 40.380 38.487 0.303 0.000 1.395 47 N HN 0.610 nan 8.380 nan 0.000 0.526 48 W N 0.554 122.007 121.300 0.254 0.000 2.619 48 W HA 0.693 5.353 4.660 0.001 0.000 0.327 48 W C -1.939 174.614 176.519 0.056 0.000 1.027 48 W CA -0.523 56.937 57.345 0.192 0.000 1.233 48 W CB 1.222 30.732 29.460 0.084 0.000 1.370 48 W HN 0.362 nan 8.180 nan 0.000 0.453 49 V N 7.320 126.841 119.914 -0.655 0.000 2.709 49 V HA 0.528 4.649 4.120 0.002 0.000 0.308 49 V C -1.208 174.077 176.094 -1.349 0.000 1.062 49 V CA -1.034 60.807 62.300 -0.765 0.000 0.901 49 V CB 1.546 32.934 31.823 -0.725 0.000 1.003 49 V HN 0.421 nan 8.190 nan 0.000 0.425 50 L N 4.390 125.087 121.223 -0.876 0.000 2.362 50 L HA 0.946 5.287 4.340 0.002 0.000 0.275 50 L C -0.067 176.635 176.870 -0.281 0.000 0.998 50 L CA 0.406 54.837 54.840 -0.682 0.000 0.820 50 L CB 1.919 43.604 42.059 -0.623 0.000 1.270 50 L HN 0.949 nan 8.230 nan 0.000 0.415 51 S N 1.011 116.687 115.700 -0.039 0.000 2.671 51 S HA 0.712 5.183 4.470 0.002 0.000 0.277 51 S C -0.333 174.407 174.600 0.234 0.000 1.165 51 S CA -0.194 58.087 58.200 0.135 0.000 0.822 51 S CB 1.017 64.350 63.200 0.222 0.000 1.150 51 S HN 0.909 nan 8.310 nan 0.000 0.479 52 T N -1.003 113.651 114.554 0.167 0.000 2.855 52 T HA 0.507 4.858 4.350 0.002 0.000 0.314 52 T C 1.658 176.345 174.700 -0.022 0.000 1.077 52 T CA -0.147 61.936 62.100 -0.028 0.000 1.095 52 T CB 0.266 69.064 68.868 -0.116 0.000 0.987 52 T HN 1.344 nan 8.240 nan 0.000 0.546 53 A N 2.029 124.787 122.820 -0.104 0.000 1.908 53 A HA 0.107 4.428 4.320 0.002 0.000 0.218 53 A C 2.682 180.220 177.584 -0.076 0.000 1.181 53 A CA 1.919 53.914 52.037 -0.069 0.000 0.627 53 A CB -1.527 17.419 19.000 -0.091 0.000 0.818 53 A HN 1.304 nan 8.150 nan 0.000 0.445 54 A N -0.539 122.231 122.820 -0.084 0.000 1.972 54 A HA -0.141 4.180 4.320 0.002 0.000 0.219 54 A C 1.673 179.221 177.584 -0.061 0.000 1.169 54 A CA 1.782 53.776 52.037 -0.072 0.000 0.635 54 A CB -0.400 18.559 19.000 -0.068 0.000 0.810 54 A HN 0.439 nan 8.150 nan 0.000 0.446 55 D N -1.144 119.233 120.400 -0.040 0.000 2.347 55 D HA -0.017 4.624 4.640 0.002 0.000 0.213 55 D C 1.729 178.000 176.300 -0.047 0.000 0.985 55 D CA 0.585 54.573 54.000 -0.021 0.000 0.879 55 D CB -0.164 40.649 40.800 0.022 0.000 0.919 55 D HN 0.553 nan 8.370 nan 0.000 0.526 56 M N 0.516 120.059 119.600 -0.095 0.000 2.073 56 M HA -0.330 4.151 4.480 0.002 0.000 0.258 56 M C 2.135 178.207 176.300 -0.379 0.000 1.070 56 M CA 1.747 56.855 55.300 -0.319 0.000 1.103 56 M CB 0.089 32.448 32.600 -0.401 0.000 1.321 56 M HN -0.167 nan 8.290 nan 0.000 0.405 57 Q N 0.070 119.723 119.800 -0.246 0.000 2.096 57 Q HA -0.092 4.250 4.340 0.002 0.000 0.204 57 Q C 1.835 177.745 176.000 -0.151 0.000 0.982 57 Q CA 2.470 58.150 55.803 -0.204 0.000 0.850 57 Q CB -0.978 27.676 28.738 -0.141 0.000 0.901 57 Q HN 0.642 nan 8.270 nan 0.000 0.422 58 G N -0.671 108.066 108.800 -0.106 0.000 2.403 58 G HA2 -0.137 3.824 3.960 0.002 0.000 0.216 58 G HA3 -0.137 3.824 3.960 0.002 0.000 0.216 58 G C 1.446 176.317 174.900 -0.048 0.000 1.154 58 G CA 0.789 45.851 45.100 -0.064 0.000 0.784 58 G HN 0.292 nan 8.290 nan 0.000 0.538 59 V N 0.687 120.577 119.914 -0.041 0.000 2.332 59 V HA -0.186 3.935 4.120 0.002 0.000 0.248 59 V C 3.015 179.113 176.094 0.008 0.000 1.055 59 V CA 1.530 63.843 62.300 0.021 0.000 1.038 59 V CB -0.428 31.482 31.823 0.145 0.000 0.651 59 V HN 0.244 nan 8.190 nan 0.000 0.450 60 V N -0.092 119.757 119.914 -0.110 0.000 2.261 60 V HA -0.275 3.846 4.120 0.002 0.000 0.246 60 V C 2.568 178.621 176.094 -0.068 0.000 1.047 60 V CA 2.718 64.947 62.300 -0.118 0.000 1.015 60 V CB -1.038 30.619 31.823 -0.278 0.000 0.642 60 V HN 0.621 nan 8.190 nan 0.000 0.446 61 T N -0.278 114.231 114.554 -0.075 0.000 2.674 61 T HA -0.183 4.168 4.350 0.002 0.000 0.265 61 T C 1.650 176.340 174.700 -0.016 0.000 1.039 61 T CA 1.705 63.776 62.100 -0.048 0.000 1.150 61 T CB -0.428 68.409 68.868 -0.051 0.000 0.864 61 T HN 0.477 nan 8.240 nan 0.000 0.427 62 D N 0.995 121.388 120.400 -0.011 0.000 2.117 62 D HA -0.037 4.604 4.640 0.002 0.000 0.197 62 D C 2.353 178.670 176.300 0.027 0.000 0.987 62 D CA 1.282 55.286 54.000 0.007 0.000 0.829 62 D CB -0.881 39.921 40.800 0.004 0.000 0.961 62 D HN 0.479 nan 8.370 nan 0.000 0.460 63 G N 0.698 109.521 108.800 0.038 0.000 2.433 63 G HA2 -0.245 3.717 3.960 0.002 0.000 0.216 63 G HA3 -0.245 3.717 3.960 0.002 0.000 0.216 63 G C 1.674 176.657 174.900 0.139 0.000 1.186 63 G CA 0.679 45.825 45.100 0.077 0.000 0.779 63 G HN 0.176 nan 8.290 nan 0.000 0.543 64 M N 0.881 120.539 119.600 0.097 0.000 2.108 64 M HA -0.097 4.384 4.480 0.002 0.000 0.261 64 M C 3.027 179.433 176.300 0.177 0.000 1.066 64 M CA 1.545 56.923 55.300 0.131 0.000 1.107 64 M CB -0.337 32.246 32.600 -0.029 0.000 1.356 64 M HN 0.330 nan 8.290 nan 0.000 0.406 65 A N -0.509 122.362 122.820 0.084 0.000 2.019 65 A HA -0.110 4.211 4.320 0.002 0.000 0.219 65 A C 2.216 179.833 177.584 0.055 0.000 1.164 65 A CA 1.863 53.936 52.037 0.060 0.000 0.644 65 A CB -0.626 18.391 19.000 0.028 0.000 0.805 65 A HN 0.472 nan 8.150 nan 0.000 0.449 66 S N -1.119 114.616 115.700 0.058 0.000 2.447 66 S HA 0.349 4.820 4.470 0.002 0.000 0.233 66 S C 1.180 175.761 174.600 -0.030 0.000 1.006 66 S CA 0.807 59.017 58.200 0.016 0.000 0.957 66 S CB -0.522 62.684 63.200 0.010 0.000 0.773 66 S HN 1.735 nan 8.310 nan 0.000 0.507 67 G N 0.688 109.478 108.800 -0.017 0.000 2.707 67 G HA2 -0.138 3.823 3.960 0.002 0.000 0.686 67 G HA3 -0.138 3.823 3.960 0.002 0.000 0.686 67 G C 0.056 174.549 174.900 -0.679 0.000 1.315 67 G CA -0.258 44.723 45.100 -0.199 0.000 0.832 67 G HN 0.286 nan 8.290 nan 0.000 0.573 68 L N 0.549 121.277 121.223 -0.825 0.000 2.131 68 L HA 0.038 4.379 4.340 0.002 0.000 0.210 68 L C 2.706 179.327 176.870 -0.414 0.000 1.092 68 L CA 3.022 57.339 54.840 -0.872 0.000 0.759 68 L CB -0.581 41.229 42.059 -0.415 0.000 0.903 68 L HN 0.819 nan 8.230 nan 0.000 0.435 69 D N -1.292 118.952 120.400 -0.260 0.000 2.263 69 D HA -0.208 4.433 4.640 0.002 0.000 0.208 69 D C 0.954 177.180 176.300 -0.123 0.000 0.971 69 D CA 0.918 54.831 54.000 -0.145 0.000 0.867 69 D CB -0.201 40.542 40.800 -0.094 0.000 0.929 69 D HN 0.309 nan 8.370 nan 0.000 0.492 70 K N 0.489 120.793 120.400 -0.160 0.000 2.514 70 K HA 0.072 4.394 4.320 0.002 0.000 0.207 70 K C -0.343 176.200 176.600 -0.095 0.000 1.035 70 K CA -0.348 55.880 56.287 -0.099 0.000 1.113 70 K CB 0.399 32.856 32.500 -0.072 0.000 0.846 70 K HN -0.104 nan 8.250 nan 0.000 0.491 71 D N 0.375 120.691 120.400 -0.140 0.000 2.811 71 D HA -0.222 4.420 4.640 0.002 0.000 0.231 71 D C -0.720 175.610 176.300 0.050 0.000 1.157 71 D CA 0.692 54.658 54.000 -0.056 0.000 0.716 71 D CB -1.636 39.185 40.800 0.036 0.000 1.077 71 D HN 0.305 nan 8.370 nan 0.000 0.428 72 Y N -3.145 117.147 120.300 -0.013 0.000 3.825 72 Y HA -0.284 4.267 4.550 0.002 0.000 0.221 72 Y C 0.440 176.326 175.900 -0.024 0.000 1.195 72 Y CA 0.582 58.669 58.100 -0.021 0.000 1.699 72 Y CB -1.681 36.761 38.460 -0.031 0.000 1.531 72 Y HN 0.328 nan 8.280 nan 0.000 0.640 73 L N 0.027 121.282 121.223 0.053 0.000 2.381 73 L HA 0.378 4.719 4.340 0.002 0.000 0.268 73 L C 0.330 177.189 176.870 -0.018 0.000 0.997 73 L CA -1.196 53.639 54.840 -0.008 0.000 0.818 73 L CB 2.048 44.025 42.059 -0.137 0.000 1.310 73 L HN 0.020 nan 8.230 nan 0.000 0.416 74 K N 3.776 124.171 120.400 -0.007 0.000 2.416 74 K HA 0.197 4.519 4.320 0.002 0.000 0.283 74 K C -2.307 174.283 176.600 -0.018 0.000 1.037 74 K CA -1.211 55.073 56.287 -0.006 0.000 0.995 74 K CB 0.734 33.236 32.500 0.004 0.000 0.938 74 K HN 0.166 nan 8.250 nan 0.000 0.475 75 P HA -0.035 nan 4.420 nan 0.000 0.264 75 P C -1.019 176.286 177.300 0.009 0.000 1.193 75 P CA 0.435 63.533 63.100 -0.003 0.000 0.763 75 P CB 0.388 32.089 31.700 0.002 0.000 0.810 76 D N -0.749 119.664 120.400 0.022 0.000 3.059 76 D HA -0.174 4.468 4.640 0.002 0.000 0.220 76 D C -0.003 176.315 176.300 0.029 0.000 1.169 76 D CA 0.949 54.970 54.000 0.034 0.000 0.902 76 D CB -1.388 39.430 40.800 0.030 0.000 1.116 76 D HN 0.459 nan 8.370 nan 0.000 0.417 77 D N 0.769 121.181 120.400 0.019 0.000 2.426 77 D HA 0.026 4.667 4.640 0.002 0.000 0.261 77 D C 1.335 177.655 176.300 0.035 0.000 1.245 77 D CA 0.828 54.840 54.000 0.021 0.000 0.917 77 D CB 0.657 41.464 40.800 0.012 0.000 1.123 77 D HN 0.211 nan 8.370 nan 0.000 0.508 78 S N 3.779 119.499 115.700 0.033 0.000 2.507 78 S HA -0.108 4.364 4.470 0.002 0.000 0.235 78 S C 1.542 176.167 174.600 0.041 0.000 0.988 78 S CA 0.417 58.640 58.200 0.037 0.000 0.944 78 S CB 0.063 63.282 63.200 0.031 0.000 0.762 78 S HN 0.507 nan 8.310 nan 0.000 0.526 79 R N 0.497 121.022 120.500 0.041 0.000 2.240 79 R HA 0.226 4.567 4.340 0.002 0.000 0.203 79 R C -0.293 176.041 176.300 0.056 0.000 1.011 79 R CA 0.176 56.305 56.100 0.048 0.000 1.007 79 R CB 0.006 30.333 30.300 0.046 0.000 0.911 79 R HN 0.280 nan 8.270 nan 0.000 0.468 80 V N 2.091 122.036 119.914 0.051 0.000 2.389 80 V HA 0.059 4.180 4.120 0.002 0.000 0.264 80 V C 1.420 177.536 176.094 0.036 0.000 1.049 80 V CA 0.065 62.391 62.300 0.043 0.000 0.932 80 V CB 1.049 32.903 31.823 0.052 0.000 1.011 80 V HN 0.198 nan 8.190 nan 0.000 0.475 81 I N 3.640 124.192 120.570 -0.030 0.000 2.353 81 I HA 0.082 4.253 4.170 0.002 0.000 0.248 81 I C 1.120 177.179 176.117 -0.096 0.000 1.119 81 I CA 1.382 62.630 61.300 -0.085 0.000 1.417 81 I CB 0.088 37.971 38.000 -0.194 0.000 1.078 81 I HN 0.723 nan 8.210 nan 0.000 0.421 82 A N -0.297 122.468 122.820 -0.091 0.000 2.605 82 A HA 0.679 5.000 4.320 0.002 0.000 0.294 82 A C -1.364 176.306 177.584 0.144 0.000 1.062 82 A CA -0.502 51.541 52.037 0.010 0.000 0.682 82 A CB 0.876 19.856 19.000 -0.034 0.000 1.278 82 A HN 0.458 nan 8.150 nan 0.000 0.410 83 H N -1.564 117.586 119.070 0.134 0.000 3.064 83 H HA 0.762 5.319 4.556 0.002 0.000 0.352 83 H C -0.169 175.286 175.328 0.211 0.000 1.260 83 H CA -0.182 55.967 56.048 0.169 0.000 1.160 83 H CB 0.793 30.596 29.762 0.068 0.000 1.879 83 H HN 0.920 nan 8.280 nan 0.000 0.544 84 T N -1.048 113.712 114.554 0.344 0.000 2.810 84 T HA 0.348 4.699 4.350 0.002 0.000 0.277 84 T C 0.299 175.197 174.700 0.331 0.000 0.973 84 T CA -0.874 61.370 62.100 0.241 0.000 0.949 84 T CB 0.904 69.930 68.868 0.263 0.000 1.075 84 T HN 0.892 nan 8.240 nan 0.000 0.537 85 K N -0.239 120.300 120.400 0.231 0.000 2.117 85 K HA 0.493 4.814 4.320 0.002 0.000 0.240 85 K C -0.518 176.215 176.600 0.222 0.000 1.031 85 K CA -0.993 55.428 56.287 0.224 0.000 0.909 85 K CB 0.292 32.881 32.500 0.149 0.000 1.097 85 K HN 0.444 nan 8.250 nan 0.000 0.492 86 L N 2.201 123.536 121.223 0.187 0.000 2.290 86 L HA 0.337 4.678 4.340 0.002 0.000 0.284 86 L C -0.427 176.545 176.870 0.169 0.000 1.078 86 L CA -0.194 54.764 54.840 0.196 0.000 0.815 86 L CB 0.455 42.619 42.059 0.176 0.000 1.162 86 L HN 0.678 nan 8.230 nan 0.000 0.435 87 I N 1.716 122.411 120.570 0.207 0.000 2.740 87 I HA 0.902 5.073 4.170 0.002 0.000 0.303 87 I C 0.258 176.486 176.117 0.185 0.000 1.044 87 I CA -0.669 60.739 61.300 0.180 0.000 1.064 87 I CB 1.893 40.013 38.000 0.200 0.000 1.249 87 I HN 0.601 nan 8.210 nan 0.000 0.433 88 G N 2.116 110.949 108.800 0.055 0.000 2.613 88 G HA2 0.484 4.445 3.960 0.002 0.000 0.303 88 G HA3 0.484 4.445 3.960 0.002 0.000 0.303 88 G C -0.380 174.278 174.900 -0.403 0.000 1.312 88 G CA -0.565 44.450 45.100 -0.142 0.000 1.036 88 G HN 0.937 nan 8.290 nan 0.000 0.513 89 S N -1.323 113.906 115.700 -0.784 0.000 2.552 89 S HA 0.396 4.867 4.470 0.002 0.000 0.289 89 S C 1.418 175.904 174.600 -0.189 0.000 1.304 89 S CA 0.668 58.495 58.200 -0.622 0.000 1.063 89 S CB 0.806 63.758 63.200 -0.412 0.000 0.848 89 S HN 2.461 nan 8.310 nan 0.000 0.499 90 G N 2.012 110.779 108.800 -0.056 0.000 2.241 90 G HA2 -0.228 3.733 3.960 0.002 0.000 0.244 90 G HA3 -0.228 3.733 3.960 0.002 0.000 0.244 90 G C -0.157 174.752 174.900 0.015 0.000 0.998 90 G CA 0.248 45.343 45.100 -0.007 0.000 0.621 90 G HN 0.810 nan 8.290 nan 0.000 0.519 91 E N 0.201 120.414 120.200 0.022 0.000 2.280 91 E HA 0.662 5.013 4.350 0.002 0.000 0.261 91 E C -0.246 176.401 176.600 0.079 0.000 1.088 91 E CA -0.375 56.052 56.400 0.044 0.000 0.915 91 E CB 1.165 30.891 29.700 0.043 0.000 1.141 91 E HN 0.092 nan 8.360 nan 0.000 0.433 92 K N 0.622 121.061 120.400 0.065 0.000 2.508 92 K HA 0.514 4.835 4.320 0.002 0.000 0.260 92 K C -1.613 175.019 176.600 0.055 0.000 0.949 92 K CA -0.952 55.373 56.287 0.062 0.000 0.834 92 K CB 2.212 34.731 32.500 0.032 0.000 1.365 92 K HN 0.703 nan 8.250 nan 0.000 0.437 93 D N -0.612 119.819 120.400 0.052 0.000 2.717 93 D HA 0.505 5.147 4.640 0.002 0.000 0.223 93 D C -1.225 175.075 176.300 0.002 0.000 1.240 93 D CA -0.134 53.889 54.000 0.038 0.000 0.801 93 D CB 2.041 42.887 40.800 0.077 0.000 1.556 93 D HN 0.389 nan 8.370 nan 0.000 0.462 94 S N 0.484 116.168 115.700 -0.026 0.000 2.566 94 S HA 0.792 5.263 4.470 0.002 0.000 0.298 94 S C -1.313 173.253 174.600 -0.058 0.000 1.083 94 S CA -0.750 57.403 58.200 -0.078 0.000 0.978 94 S CB 1.992 65.127 63.200 -0.107 0.000 1.073 94 S HN 0.378 nan 8.310 nan 0.000 0.491 95 V N 1.970 121.833 119.914 -0.085 0.000 2.760 95 V HA 0.698 4.819 4.120 0.002 0.000 0.309 95 V C -1.032 175.039 176.094 -0.038 0.000 1.077 95 V CA -0.109 62.179 62.300 -0.020 0.000 0.910 95 V CB 2.227 34.100 31.823 0.083 0.000 1.008 95 V HN 0.942 nan 8.190 nan 0.000 0.424 96 T N 7.471 122.021 114.554 -0.006 0.000 2.829 96 T HA 0.776 5.127 4.350 0.002 0.000 0.280 96 T C -0.915 173.844 174.700 0.098 0.000 0.999 96 T CA -0.125 61.939 62.100 -0.060 0.000 0.983 96 T CB 1.078 69.882 68.868 -0.108 0.000 0.968 96 T HN 0.702 nan 8.240 nan 0.000 0.446 97 F N -0.627 119.337 119.950 0.023 0.000 2.613 97 F HA 0.644 5.172 4.527 0.002 0.000 0.314 97 F C -0.765 175.061 175.800 0.043 0.000 1.075 97 F CA -1.439 56.586 58.000 0.042 0.000 0.945 97 F CB 0.908 39.952 39.000 0.074 0.000 1.310 97 F HN 0.227 nan 8.300 nan 0.000 0.467 98 D N 1.932 122.464 120.400 0.219 0.000 2.383 98 D HA 0.121 4.762 4.640 0.002 0.000 0.252 98 D C 1.237 177.649 176.300 0.186 0.000 1.166 98 D CA 0.050 54.121 54.000 0.118 0.000 0.879 98 D CB 2.220 43.080 40.800 0.100 0.000 1.164 98 D HN 0.495 nan 8.370 nan 0.000 0.462 99 V N 2.574 122.521 119.914 0.054 0.000 2.759 99 V HA -0.223 3.898 4.120 0.002 0.000 0.256 99 V C 2.350 178.489 176.094 0.075 0.000 1.080 99 V CA 1.880 64.220 62.300 0.068 0.000 1.101 99 V CB -0.526 31.291 31.823 -0.009 0.000 0.698 99 V HN 0.601 nan 8.190 nan 0.000 0.477 100 S N -0.012 115.728 115.700 0.066 0.000 2.474 100 S HA -0.165 4.306 4.470 0.002 0.000 0.235 100 S C 1.717 176.356 174.600 0.066 0.000 0.997 100 S CA 0.887 59.120 58.200 0.056 0.000 0.949 100 S CB -0.424 62.803 63.200 0.046 0.000 0.766 100 S HN 0.644 nan 8.310 nan 0.000 0.517 101 K N 0.605 121.058 120.400 0.088 0.000 2.504 101 K HA 0.212 4.533 4.320 0.002 0.000 0.195 101 K C -0.038 176.571 176.600 0.015 0.000 1.036 101 K CA 0.313 56.639 56.287 0.065 0.000 0.984 101 K CB -0.224 32.319 32.500 0.073 0.000 0.788 101 K HN 0.439 nan 8.250 nan 0.000 0.488 102 L N 1.833 123.049 121.223 -0.012 0.000 2.295 102 L HA 0.280 4.621 4.340 0.002 0.000 0.285 102 L C -0.285 176.637 176.870 0.086 0.000 1.035 102 L CA -0.648 54.130 54.840 -0.103 0.000 0.806 102 L CB 1.293 43.212 42.059 -0.234 0.000 1.214 102 L HN -0.085 nan 8.230 nan 0.000 0.426 103 K N 1.627 122.170 120.400 0.238 0.000 2.207 103 K HA 0.523 4.844 4.320 0.002 0.000 0.255 103 K C -0.021 176.685 176.600 0.176 0.000 0.941 103 K CA -0.635 55.760 56.287 0.179 0.000 0.825 103 K CB 1.559 34.159 32.500 0.166 0.000 1.119 103 K HN 0.627 nan 8.250 nan 0.000 0.430 104 E N 0.526 120.789 120.200 0.105 0.000 2.414 104 E HA 0.242 4.593 4.350 0.002 0.000 0.263 104 E C 1.070 177.708 176.600 0.064 0.000 1.000 104 E CA 0.366 56.815 56.400 0.081 0.000 0.914 104 E CB -0.250 29.481 29.700 0.052 0.000 0.948 104 E HN 0.833 nan 8.360 nan 0.000 0.444 105 G N 0.993 109.823 108.800 0.051 0.000 2.205 105 G HA2 -0.249 3.712 3.960 0.002 0.000 0.261 105 G HA3 -0.249 3.712 3.960 0.002 0.000 0.261 105 G C 0.513 175.401 174.900 -0.020 0.000 0.980 105 G CA 0.746 45.856 45.100 0.017 0.000 0.632 105 G HN 0.984 nan 8.290 nan 0.000 0.533 106 E N 0.826 121.011 120.200 -0.025 0.000 2.319 106 E HA 0.589 4.940 4.350 0.002 0.000 0.268 106 E C 0.264 176.674 176.600 -0.316 0.000 1.050 106 E CA -0.392 55.882 56.400 -0.210 0.000 0.878 106 E CB 0.454 29.969 29.700 -0.308 0.000 1.066 106 E HN 0.231 nan 8.360 nan 0.000 0.406 107 Q N 2.395 121.938 119.800 -0.428 0.000 2.293 107 Q HA 0.313 4.654 4.340 0.002 0.000 0.261 107 Q C -1.081 174.582 176.000 -0.562 0.000 0.960 107 Q CA -0.437 55.167 55.803 -0.333 0.000 0.882 107 Q CB 1.311 29.948 28.738 -0.168 0.000 1.275 107 Q HN 0.529 nan 8.270 nan 0.000 0.445 108 Y N 0.815 121.124 120.300 0.016 0.000 2.524 108 Y HA 0.545 5.096 4.550 0.001 0.000 0.344 108 Y C 0.140 176.058 175.900 0.031 0.000 1.012 108 Y CA -0.895 57.216 58.100 0.018 0.000 1.068 108 Y CB 1.728 40.197 38.460 0.016 0.000 1.249 108 Y HN 0.373 nan 8.280 nan 0.000 0.468 109 M N 3.436 123.153 119.600 0.196 0.000 2.464 109 M HA 0.390 4.871 4.480 0.002 0.000 0.308 109 M C -1.056 175.306 176.300 0.104 0.000 1.127 109 M CA -0.926 54.449 55.300 0.125 0.000 0.913 109 M CB 1.803 34.472 32.600 0.116 0.000 1.689 109 M HN 0.664 nan 8.290 nan 0.000 0.445 110 F N 1.656 121.566 119.950 -0.066 0.000 2.483 110 F HA 0.976 5.504 4.527 0.002 0.000 0.329 110 F C -1.079 174.633 175.800 -0.146 0.000 1.064 110 F CA -1.042 56.663 58.000 -0.493 0.000 0.986 110 F CB 1.161 39.721 39.000 -0.734 0.000 1.218 110 F HN 0.522 nan 8.300 nan 0.000 0.484 111 F N -0.271 119.587 119.950 -0.153 0.000 2.807 111 F HA 0.476 5.004 4.527 0.001 0.000 0.316 111 F C -1.620 174.336 175.800 0.260 0.000 1.162 111 F CA -2.000 56.056 58.000 0.093 0.000 0.910 111 F CB 0.362 39.332 39.000 -0.050 0.000 1.314 111 F HN 0.826 nan 8.300 nan 0.000 0.454 112 C N 2.733 122.362 119.300 0.548 0.000 2.265 112 C HA 0.511 4.972 4.460 0.002 0.000 0.332 112 C C 1.784 176.939 174.990 0.275 0.000 1.248 112 C CA 0.442 59.660 59.018 0.333 0.000 1.727 112 C CB -0.416 27.372 27.740 0.081 0.000 2.348 112 C HN 1.013 nan 8.230 nan 0.000 0.519 113 S N 6.131 121.984 115.700 0.255 0.000 2.370 113 S HA -0.084 4.387 4.470 0.002 0.000 0.226 113 S C -0.550 173.995 174.600 -0.092 0.000 1.033 113 S CA 1.713 60.026 58.200 0.189 0.000 1.011 113 S CB -1.320 62.002 63.200 0.203 0.000 0.852 113 S HN 0.817 nan 8.310 nan 0.000 0.457 114 P HA -0.042 nan 4.420 nan 0.000 0.221 114 P C 0.298 177.249 177.300 -0.583 0.000 1.150 114 P CA 1.348 64.001 63.100 -0.744 0.000 0.800 114 P CB -0.334 30.591 31.700 -1.292 0.000 0.787 115 H N -1.789 117.229 119.070 -0.087 0.000 2.784 115 H HA 0.168 4.725 4.556 0.001 0.000 0.273 115 H C 2.127 177.413 175.328 -0.070 0.000 1.112 115 H CA -0.320 55.681 56.048 -0.078 0.000 1.162 115 H CB 0.211 29.938 29.762 -0.058 0.000 1.586 115 H HN -0.026 nan 8.280 nan 0.000 0.548 116 Q N 1.354 121.165 119.800 0.018 0.000 2.152 116 Q HA -0.113 4.228 4.340 0.002 0.000 0.206 116 Q C 2.045 178.012 176.000 -0.055 0.000 0.985 116 Q CA 1.829 57.624 55.803 -0.013 0.000 0.863 116 Q CB -0.337 28.331 28.738 -0.116 0.000 0.904 116 Q HN 0.610 nan 8.270 nan 0.000 0.422 117 G N -0.477 108.286 108.800 -0.062 0.000 2.679 117 G HA2 0.088 4.049 3.960 0.002 0.000 0.212 117 G HA3 0.088 4.049 3.960 0.002 0.000 0.212 117 G C 0.987 175.867 174.900 -0.034 0.000 1.137 117 G CA 0.579 45.643 45.100 -0.060 0.000 0.787 117 G HN 0.430 nan 8.290 nan 0.000 0.534 118 A N -0.894 121.918 122.820 -0.012 0.000 2.503 118 A HA 0.579 4.900 4.320 0.002 0.000 0.263 118 A C 1.551 179.122 177.584 -0.021 0.000 1.258 118 A CA 0.933 52.963 52.037 -0.012 0.000 0.936 118 A CB 0.027 19.026 19.000 -0.002 0.000 1.070 118 A HN 1.306 nan 8.150 nan 0.000 0.522 119 G N -1.001 107.787 108.800 -0.019 0.000 2.229 119 G HA2 -0.166 3.795 3.960 0.002 0.000 0.189 119 G HA3 -0.166 3.795 3.960 0.002 0.000 0.189 119 G C 0.252 175.157 174.900 0.008 0.000 1.000 119 G CA -0.042 45.050 45.100 -0.013 0.000 0.663 119 G HN 0.268 nan 8.290 nan 0.000 0.493 120 M N 2.148 121.744 119.600 -0.006 0.000 3.011 120 M HA 0.356 4.837 4.480 0.002 0.000 0.292 120 M C 0.392 176.833 176.300 0.236 0.000 1.440 120 M CA 0.474 55.761 55.300 -0.022 0.000 1.552 120 M CB -0.070 32.332 32.600 -0.330 0.000 1.187 120 M HN 0.468 nan 8.290 nan 0.000 0.520 121 K N 0.666 121.199 120.400 0.223 0.000 2.642 121 K HA 0.873 5.194 4.320 0.002 0.000 0.290 121 K C -1.096 175.238 176.600 -0.443 0.000 1.006 121 K CA -1.118 55.123 56.287 -0.077 0.000 0.869 121 K CB 1.591 34.060 32.500 -0.052 0.000 1.499 121 K HN 0.422 nan 8.250 nan 0.000 0.403 122 G N 0.145 108.298 108.800 -1.080 0.000 2.559 122 G HA2 0.469 4.430 3.960 0.002 0.000 0.291 122 G HA3 0.469 4.430 3.960 0.002 0.000 0.291 122 G C -1.195 173.387 174.900 -0.530 0.000 1.424 122 G CA -0.427 44.213 45.100 -0.767 0.000 0.786 122 G HN 0.816 nan 8.290 nan 0.000 0.485 123 T N -1.597 112.930 114.554 -0.044 0.000 2.904 123 T HA 0.636 4.987 4.350 0.002 0.000 0.290 123 T C -0.111 174.784 174.700 0.326 0.000 1.018 123 T CA -0.437 61.727 62.100 0.106 0.000 1.075 123 T CB 1.699 70.622 68.868 0.092 0.000 0.986 123 T HN 0.923 nan 8.240 nan 0.000 0.523 124 L N 1.652 123.058 121.223 0.305 0.000 2.362 124 L HA 0.693 5.034 4.340 0.002 0.000 0.275 124 L C -0.952 176.037 176.870 0.198 0.000 0.998 124 L CA -0.295 54.712 54.840 0.278 0.000 0.820 124 L CB 2.086 44.327 42.059 0.304 0.000 1.270 124 L HN 0.909 nan 8.230 nan 0.000 0.415 125 T N 5.258 119.879 114.554 0.112 0.000 2.928 125 T HA 0.438 4.789 4.350 0.002 0.000 0.296 125 T C -0.393 174.326 174.700 0.032 0.000 1.000 125 T CA -0.489 61.671 62.100 0.099 0.000 0.989 125 T CB 1.482 70.399 68.868 0.081 0.000 1.005 125 T HN 0.424 nan 8.240 nan 0.000 0.442 126 L N 3.140 124.391 121.223 0.048 0.000 2.456 126 L HA 0.454 4.795 4.340 0.002 0.000 0.272 126 L C 0.455 177.333 176.870 0.014 0.000 1.189 126 L CA 0.148 54.993 54.840 0.009 0.000 0.846 126 L CB 0.542 42.621 42.059 0.033 0.000 1.111 126 L HN 0.551 nan 8.230 nan 0.000 0.475 127 K N 0.000 120.398 120.400 -0.003 0.000 2.780 127 K HA 0.000 4.321 4.320 0.002 0.000 0.191 127 K CA 0.000 56.291 56.287 0.007 0.000 0.838 127 K CB 0.000 32.504 32.500 0.007 0.000 1.064 127 K HN 0.000 nan 8.250 nan 0.000 0.543