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 4azu_1_D DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 0.000 177.523 177.584 -0.102 0.000 1.274 1 A CA 0.000 51.975 52.037 -0.102 0.000 0.836 1 A CB 0.000 18.908 19.000 -0.153 0.000 0.831 2 E N 0.453 120.594 120.200 -0.099 0.000 2.227 2 E HA 0.552 4.902 4.350 0.001 0.000 0.282 2 E C 0.324 176.843 176.600 -0.135 0.000 1.015 2 E CA 0.738 57.092 56.400 -0.076 0.000 0.823 2 E CB 0.526 30.193 29.700 -0.055 0.000 1.081 2 E HN 1.394 nan 8.360 nan 0.000 0.396 3 c N 3.381 121.920 118.600 -0.102 0.000 4.365 3 c HA -0.121 4.449 4.570 0.001 0.000 0.299 3 c C -0.020 173.648 174.090 -0.703 0.000 1.409 3 c CA 0.817 57.041 56.329 -0.175 0.000 2.007 3 c CB -3.321 39.127 42.510 -0.103 0.000 1.264 3 c HN 0.693 nan 8.230 nan 0.000 0.777 4 S N -2.708 112.493 115.700 -0.832 0.000 2.595 4 S HA 0.809 5.279 4.470 0.001 0.000 0.270 4 S C -1.148 173.067 174.600 -0.641 0.000 1.145 4 S CA -0.340 57.266 58.200 -0.991 0.000 0.825 4 S CB 2.123 64.995 63.200 -0.547 0.000 1.107 4 S HN 1.356 nan 8.310 nan 0.000 0.461 5 V N 0.534 120.124 119.914 -0.540 0.000 2.932 5 V HA 0.609 4.729 4.120 0.001 0.000 0.307 5 V C -2.146 173.775 176.094 -0.288 0.000 1.147 5 V CA -0.582 61.547 62.300 -0.285 0.000 0.951 5 V CB 2.285 34.021 31.823 -0.145 0.000 1.031 5 V HN 1.045 nan 8.190 nan 0.000 0.426 6 D N 4.886 125.167 120.400 -0.199 0.000 2.217 6 D HA 0.659 5.300 4.640 0.001 0.000 0.243 6 D C -0.522 175.688 176.300 -0.149 0.000 1.054 6 D CA 0.122 54.020 54.000 -0.171 0.000 0.838 6 D CB 2.169 42.902 40.800 -0.111 0.000 1.162 6 D HN 0.637 nan 8.370 nan 0.000 0.472 7 I N 0.690 121.166 120.570 -0.156 0.000 2.865 7 I HA 0.351 4.521 4.170 0.001 0.000 0.302 7 I C -1.535 174.595 176.117 0.021 0.000 1.140 7 I CA -0.591 60.647 61.300 -0.103 0.000 1.021 7 I CB 1.660 39.487 38.000 -0.287 0.000 1.233 7 I HN 0.230 nan 8.210 nan 0.000 0.427 8 Q N 4.248 124.119 119.800 0.119 0.000 2.375 8 Q HA 0.583 4.923 4.340 0.001 0.000 0.271 8 Q C -0.786 175.359 176.000 0.242 0.000 1.074 8 Q CA -0.951 54.949 55.803 0.161 0.000 0.808 8 Q CB 2.381 31.184 28.738 0.108 0.000 1.327 8 Q HN 0.821 nan 8.270 nan 0.000 0.441 9 G N 1.892 110.779 108.800 0.145 0.000 2.487 9 G HA2 0.415 4.375 3.960 0.001 0.000 0.314 9 G HA3 0.415 4.375 3.960 0.001 0.000 0.314 9 G C -0.595 174.171 174.900 -0.224 0.000 1.267 9 G CA -0.417 44.565 45.100 -0.197 0.000 0.937 9 G HN 0.622 nan 8.290 nan 0.000 0.481 10 N N 0.641 119.219 118.700 -0.203 0.000 2.643 10 N HA 0.273 5.014 4.740 0.001 0.000 0.305 10 N C 0.134 175.657 175.510 0.021 0.000 1.283 10 N CA -0.937 52.089 53.050 -0.042 0.000 0.946 10 N CB 0.914 39.399 38.487 -0.003 0.000 1.149 10 N HN 0.136 nan 8.380 nan 0.000 0.600 11 D N -0.979 119.474 120.400 0.087 0.000 2.371 11 D HA -0.043 4.597 4.640 0.001 0.000 0.221 11 D C 0.400 176.696 176.300 -0.007 0.000 0.986 11 D CA 0.803 54.850 54.000 0.080 0.000 0.899 11 D CB -0.004 40.845 40.800 0.082 0.000 0.902 11 D HN 0.536 nan 8.370 nan 0.000 0.530 12 Q N -0.377 119.398 119.800 -0.042 0.000 2.246 12 Q HA 0.207 4.547 4.340 0.001 0.000 0.202 12 Q C 0.099 176.009 176.000 -0.150 0.000 0.883 12 Q CA -0.185 55.572 55.803 -0.076 0.000 0.952 12 Q CB 0.209 28.914 28.738 -0.055 0.000 1.078 12 Q HN 0.238 nan 8.270 nan 0.000 0.493 13 M N 0.836 120.303 119.600 -0.222 0.000 2.347 13 M HA -0.256 4.225 4.480 0.001 0.000 0.198 13 M C -1.005 175.067 176.300 -0.380 0.000 0.549 13 M CA 0.937 55.995 55.300 -0.404 0.000 0.481 13 M CB -1.689 30.623 32.600 -0.481 0.000 1.393 13 M HN 0.188 nan 8.290 nan 0.000 0.905 14 Q N -0.447 119.135 119.800 -0.364 0.000 2.389 14 Q HA 0.755 5.096 4.340 0.001 0.000 0.277 14 Q C -1.004 174.838 176.000 -0.263 0.000 1.082 14 Q CA -0.840 54.817 55.803 -0.244 0.000 0.810 14 Q CB 2.188 30.868 28.738 -0.095 0.000 1.374 14 Q HN 0.204 nan 8.270 nan 0.000 0.422 15 F N 1.745 121.672 119.950 -0.038 0.000 2.399 15 F HA 0.206 4.734 4.527 0.001 0.000 0.328 15 F C 1.323 177.156 175.800 0.056 0.000 1.084 15 F CA -1.020 57.000 58.000 0.034 0.000 1.053 15 F CB 0.865 39.987 39.000 0.202 0.000 1.209 15 F HN 0.576 nan 8.300 nan 0.000 0.502 16 N N -0.242 118.626 118.700 0.279 0.000 2.370 16 N HA -0.008 4.732 4.740 0.001 0.000 0.198 16 N C -0.104 175.502 175.510 0.160 0.000 1.156 16 N CA 0.280 53.428 53.050 0.163 0.000 0.839 16 N CB 0.243 38.795 38.487 0.108 0.000 0.989 16 N HN 0.543 nan 8.380 nan 0.000 0.468 17 T N -0.661 114.029 114.554 0.228 0.000 2.853 17 T HA 0.422 4.773 4.350 0.001 0.000 0.311 17 T C -1.068 173.844 174.700 0.353 0.000 1.307 17 T CA -0.756 61.474 62.100 0.217 0.000 1.019 17 T CB 0.716 69.674 68.868 0.150 0.000 1.264 17 T HN 0.231 nan 8.240 nan 0.000 0.497 18 N N 0.999 119.877 118.700 0.296 0.000 2.160 18 N HA 0.560 5.300 4.740 0.001 0.000 0.226 18 N C -0.546 175.120 175.510 0.259 0.000 1.256 18 N CA -0.540 52.662 53.050 0.254 0.000 0.890 18 N CB 1.574 40.128 38.487 0.112 0.000 1.116 18 N HN 0.673 nan 8.380 nan 0.000 0.517 19 A N 0.894 123.925 122.820 0.352 0.000 2.465 19 A HA 0.624 4.944 4.320 0.001 0.000 0.292 19 A C -1.488 176.266 177.584 0.283 0.000 1.041 19 A CA -0.489 51.733 52.037 0.307 0.000 0.718 19 A CB 1.012 20.113 19.000 0.169 0.000 1.266 19 A HN 0.128 nan 8.150 nan 0.000 0.403 20 I N 2.051 122.805 120.570 0.305 0.000 2.530 20 I HA 0.568 4.739 4.170 0.001 0.000 0.297 20 I C 0.120 176.312 176.117 0.125 0.000 1.011 20 I CA -0.551 60.857 61.300 0.180 0.000 1.107 20 I CB 2.714 40.802 38.000 0.147 0.000 1.285 20 I HN 0.745 nan 8.210 nan 0.000 0.436 21 T N 2.684 117.284 114.554 0.077 0.000 2.829 21 T HA 0.708 5.059 4.350 0.001 0.000 0.280 21 T C -0.567 174.090 174.700 -0.072 0.000 0.999 21 T CA -0.766 61.347 62.100 0.023 0.000 0.983 21 T CB 1.935 70.832 68.868 0.048 0.000 0.968 21 T HN 0.180 nan 8.240 nan 0.000 0.446 22 V N 2.268 122.068 119.914 -0.189 0.000 2.513 22 V HA 0.417 4.538 4.120 0.001 0.000 0.299 22 V C -0.192 175.839 176.094 -0.106 0.000 1.035 22 V CA -0.805 61.279 62.300 -0.360 0.000 0.889 22 V CB 1.685 33.141 31.823 -0.611 0.000 0.988 22 V HN 1.036 nan 8.190 nan 0.000 0.440 23 D N 3.130 123.524 120.400 -0.011 0.000 2.351 23 D HA 0.116 4.757 4.640 0.001 0.000 0.251 23 D C 0.986 177.284 176.300 -0.003 0.000 1.137 23 D CA 0.050 54.059 54.000 0.014 0.000 0.879 23 D CB 1.234 42.061 40.800 0.045 0.000 1.181 23 D HN 0.539 nan 8.370 nan 0.000 0.448 24 K N 1.563 121.962 120.400 -0.001 0.000 2.360 24 K HA -0.078 4.242 4.320 0.001 0.000 0.201 24 K C 1.182 177.784 176.600 0.003 0.000 1.046 24 K CA 0.702 56.989 56.287 -0.000 0.000 0.945 24 K CB 0.200 32.705 32.500 0.008 0.000 0.750 24 K HN 0.331 nan 8.250 nan 0.000 0.464 25 S N 0.125 115.829 115.700 0.007 0.000 2.522 25 S HA -0.005 4.465 4.470 0.001 0.000 0.227 25 S C 0.635 175.236 174.600 0.003 0.000 0.986 25 S CA 0.038 58.241 58.200 0.005 0.000 0.929 25 S CB -0.138 63.065 63.200 0.006 0.000 0.769 25 S HN 0.278 nan 8.310 nan 0.000 0.529 26 c N 3.176 121.781 118.600 0.009 0.000 2.576 26 c HA 0.228 4.798 4.570 0.001 0.000 0.401 26 c C 1.938 176.020 174.090 -0.013 0.000 1.314 26 c CA -0.634 55.700 56.329 0.007 0.000 1.855 26 c CB 0.243 42.788 42.510 0.058 0.000 2.537 26 c HN 0.520 nan 8.230 nan 0.000 0.578 27 K N 1.767 122.153 120.400 -0.024 0.000 2.116 27 K HA -0.012 4.309 4.320 0.001 0.000 0.203 27 K C 0.577 177.146 176.600 -0.052 0.000 1.052 27 K CA 1.263 57.533 56.287 -0.028 0.000 0.952 27 K CB 0.202 32.686 32.500 -0.025 0.000 0.729 27 K HN 0.766 nan 8.250 nan 0.000 0.446 28 Q N -1.101 118.651 119.800 -0.079 0.000 2.484 28 Q HA 0.370 4.710 4.340 0.001 0.000 0.285 28 Q C -1.697 174.199 176.000 -0.173 0.000 1.097 28 Q CA -0.896 54.819 55.803 -0.147 0.000 0.802 28 Q CB 2.140 30.801 28.738 -0.128 0.000 1.444 28 Q HN 0.039 nan 8.270 nan 0.000 0.429 29 F N -0.008 119.576 119.950 -0.611 0.000 2.581 29 F HA 0.468 4.995 4.527 0.001 0.000 0.311 29 F C -1.148 174.292 175.800 -0.600 0.000 1.113 29 F CA -0.209 57.415 58.000 -0.626 0.000 0.935 29 F CB 2.239 40.757 39.000 -0.804 0.000 1.232 29 F HN 0.346 nan 8.300 nan 0.000 0.445 30 T N 4.763 118.892 114.554 -0.709 0.000 2.856 30 T HA 0.652 5.002 4.350 0.001 0.000 0.283 30 T C -1.189 173.161 174.700 -0.584 0.000 1.008 30 T CA -0.610 61.200 62.100 -0.484 0.000 0.997 30 T CB 1.815 70.454 68.868 -0.381 0.000 0.992 30 T HN 0.341 nan 8.240 nan 0.000 0.454 31 V N 4.060 123.722 119.914 -0.421 0.000 2.448 31 V HA 0.447 4.567 4.120 0.001 0.000 0.295 31 V C -0.453 175.393 176.094 -0.413 0.000 1.025 31 V CA -0.998 60.964 62.300 -0.562 0.000 0.859 31 V CB 1.692 32.901 31.823 -1.024 0.000 0.988 31 V HN 0.803 nan 8.190 nan 0.000 0.431 32 N N 4.521 123.010 118.700 -0.352 0.000 2.511 32 N HA 0.416 5.157 4.740 0.001 0.000 0.249 32 N C -1.016 174.385 175.510 -0.181 0.000 0.971 32 N CA -0.425 52.494 53.050 -0.219 0.000 0.938 32 N CB 2.489 40.869 38.487 -0.178 0.000 1.131 32 N HN 0.489 nan 8.380 nan 0.000 0.505 33 L N 2.360 123.515 121.223 -0.114 0.000 2.289 33 L HA 0.465 4.806 4.340 0.001 0.000 0.285 33 L C 0.116 177.022 176.870 0.059 0.000 1.049 33 L CA -0.096 54.735 54.840 -0.016 0.000 0.804 33 L CB 0.992 43.091 42.059 0.068 0.000 1.195 33 L HN 0.522 nan 8.230 nan 0.000 0.428 34 S N 2.611 118.369 115.700 0.096 0.000 2.671 34 S HA 0.561 5.031 4.470 0.001 0.000 0.299 34 S C -0.954 173.784 174.600 0.231 0.000 1.116 34 S CA -0.697 57.583 58.200 0.134 0.000 0.912 34 S CB 1.511 64.761 63.200 0.083 0.000 1.130 34 S HN 0.733 nan 8.310 nan 0.000 0.501 35 H N 2.151 121.287 119.070 0.111 0.000 2.791 35 H HA 0.505 5.061 4.556 0.001 0.000 0.272 35 H C -2.949 172.429 175.328 0.083 0.000 1.188 35 H CA -2.142 53.988 56.048 0.136 0.000 1.436 35 H CB 1.006 30.852 29.762 0.140 0.000 1.467 35 H HN 0.467 nan 8.280 nan 0.000 0.500 36 P HA 0.340 nan 4.420 nan 0.000 0.270 36 P C 0.492 177.934 177.300 0.236 0.000 1.223 36 P CA 0.863 64.071 63.100 0.179 0.000 0.785 36 P CB 1.315 33.085 31.700 0.117 0.000 0.923 37 G N 1.822 110.693 108.800 0.119 0.000 2.362 37 G HA2 -0.134 3.827 3.960 0.001 0.000 0.517 37 G HA3 -0.134 3.827 3.960 0.001 0.000 0.517 37 G C -0.267 174.643 174.900 0.017 0.000 1.256 37 G CA -0.130 45.026 45.100 0.092 0.000 1.027 37 G HN 0.493 nan 8.290 nan 0.000 0.491 38 N N -0.943 117.756 118.700 -0.002 0.000 2.118 38 N HA 0.300 5.041 4.740 0.001 0.000 0.226 38 N C 0.253 175.730 175.510 -0.055 0.000 1.305 38 N CA -0.250 52.779 53.050 -0.036 0.000 0.890 38 N CB 0.798 39.277 38.487 -0.014 0.000 1.118 38 N HN 0.464 nan 8.380 nan 0.000 0.511 39 L N 2.617 123.809 121.223 -0.051 0.000 2.371 39 L HA 0.405 4.745 4.340 0.001 0.000 0.272 39 L C -1.867 174.931 176.870 -0.121 0.000 1.124 39 L CA -1.643 53.165 54.840 -0.053 0.000 0.816 39 L CB 0.664 42.717 42.059 -0.010 0.000 1.129 39 L HN -0.066 nan 8.230 nan 0.000 0.448 40 P HA 0.017 nan 4.420 nan 0.000 0.274 40 P C -0.037 177.233 177.300 -0.050 0.000 1.256 40 P CA -0.507 62.551 63.100 -0.069 0.000 0.795 40 P CB 0.964 32.651 31.700 -0.022 0.000 1.038 41 K N 1.290 121.682 120.400 -0.013 0.000 2.063 41 K HA -0.178 4.143 4.320 0.001 0.000 0.208 41 K C 1.620 178.316 176.600 0.161 0.000 1.048 41 K CA 1.901 58.222 56.287 0.057 0.000 0.928 41 K CB -0.393 32.157 32.500 0.084 0.000 0.713 41 K HN 0.485 nan 8.250 nan 0.000 0.442 42 N N 0.256 119.055 118.700 0.164 0.000 2.396 42 N HA -0.104 4.636 4.740 0.001 0.000 0.180 42 N C 1.543 177.244 175.510 0.317 0.000 1.028 42 N CA 1.034 54.243 53.050 0.266 0.000 0.893 42 N CB -0.139 38.445 38.487 0.162 0.000 0.967 42 N HN 0.048 nan 8.380 nan 0.000 0.440 43 V N -0.425 119.565 119.914 0.128 0.000 2.922 43 V HA 0.201 4.321 4.120 0.001 0.000 0.242 43 V C 1.067 177.051 176.094 -0.185 0.000 1.094 43 V CA 0.848 63.183 62.300 0.057 0.000 1.106 43 V CB -0.169 31.669 31.823 0.025 0.000 0.799 43 V HN 0.268 nan 8.190 nan 0.000 0.474 44 M N 0.747 120.171 119.600 -0.293 0.000 3.637 44 M HA 0.506 4.986 4.480 0.001 0.000 0.452 44 M C 0.264 176.241 176.300 -0.540 0.000 1.718 44 M CA -0.419 54.617 55.300 -0.439 0.000 0.690 44 M CB 0.259 32.770 32.600 -0.149 0.000 1.448 44 M HN 0.141 nan 8.290 nan 0.000 0.524 45 G N 0.604 109.074 108.800 -0.550 0.000 2.491 45 G HA2 0.421 4.382 3.960 0.001 0.000 0.242 45 G HA3 0.421 4.382 3.960 0.001 0.000 0.242 45 G C -0.866 173.895 174.900 -0.233 0.000 1.266 45 G CA -0.008 44.997 45.100 -0.157 0.000 0.844 45 G HN 0.602 nan 8.290 nan 0.000 0.571 46 H N 0.444 119.636 119.070 0.203 0.000 2.806 46 H HA 0.385 4.942 4.556 0.001 0.000 0.367 46 H C -0.251 175.244 175.328 0.278 0.000 1.136 46 H CA -0.894 55.268 56.048 0.190 0.000 1.178 46 H CB 2.288 32.086 29.762 0.060 0.000 1.718 46 H HN 0.689 nan 8.280 nan 0.000 0.540 47 N N 0.378 119.351 118.700 0.456 0.000 2.509 47 N HA 0.259 5.000 4.740 0.001 0.000 0.280 47 N C -1.467 174.351 175.510 0.513 0.000 1.306 47 N CA -0.982 52.318 53.050 0.417 0.000 0.782 47 N CB 1.856 40.540 38.487 0.328 0.000 1.493 47 N HN 0.635 nan 8.380 nan 0.000 0.498 48 W N 0.945 122.382 121.300 0.227 0.000 2.538 48 W HA 0.698 5.358 4.660 0.001 0.000 0.322 48 W C -1.896 174.629 176.519 0.010 0.000 1.028 48 W CA -0.563 56.858 57.345 0.127 0.000 1.228 48 W CB 1.148 30.600 29.460 -0.014 0.000 1.356 48 W HN 0.335 nan 8.180 nan 0.000 0.452 49 V N 7.564 127.121 119.914 -0.595 0.000 2.656 49 V HA 0.485 4.606 4.120 0.001 0.000 0.307 49 V C -0.980 174.379 176.094 -1.225 0.000 1.051 49 V CA -1.019 60.866 62.300 -0.691 0.000 0.893 49 V CB 1.523 32.948 31.823 -0.664 0.000 0.999 49 V HN 0.449 nan 8.190 nan 0.000 0.426 50 L N 4.668 125.396 121.223 -0.826 0.000 2.329 50 L HA 0.927 5.267 4.340 0.001 0.000 0.279 50 L C 0.046 176.783 176.870 -0.221 0.000 1.014 50 L CA 0.595 55.052 54.840 -0.638 0.000 0.814 50 L CB 1.903 43.611 42.059 -0.585 0.000 1.257 50 L HN 0.947 nan 8.230 nan 0.000 0.424 51 S N 0.781 116.500 115.700 0.032 0.000 2.688 51 S HA 0.691 5.161 4.470 0.001 0.000 0.275 51 S C -0.427 174.320 174.600 0.246 0.000 1.175 51 S CA -0.222 58.078 58.200 0.167 0.000 0.818 51 S CB 0.940 64.288 63.200 0.248 0.000 1.157 51 S HN 0.841 nan 8.310 nan 0.000 0.482 52 T N -1.084 113.572 114.554 0.171 0.000 2.860 52 T HA 0.580 4.930 4.350 0.001 0.000 0.299 52 T C 1.600 176.294 174.700 -0.010 0.000 1.045 52 T CA -0.207 61.896 62.100 0.005 0.000 1.071 52 T CB 0.489 69.304 68.868 -0.090 0.000 0.985 52 T HN 1.325 nan 8.240 nan 0.000 0.537 53 A N 1.542 124.313 122.820 -0.081 0.000 1.972 53 A HA 0.162 4.482 4.320 0.001 0.000 0.219 53 A C 2.590 180.126 177.584 -0.080 0.000 1.169 53 A CA 1.603 53.599 52.037 -0.068 0.000 0.635 53 A CB -1.415 17.534 19.000 -0.085 0.000 0.810 53 A HN 1.231 nan 8.150 nan 0.000 0.446 54 A N -0.519 122.254 122.820 -0.079 0.000 2.015 54 A HA -0.090 4.231 4.320 0.001 0.000 0.219 54 A C 1.526 179.075 177.584 -0.059 0.000 1.163 54 A CA 1.662 53.658 52.037 -0.069 0.000 0.646 54 A CB -0.286 18.678 19.000 -0.061 0.000 0.806 54 A HN 0.420 nan 8.150 nan 0.000 0.448 55 D N -1.287 119.089 120.400 -0.040 0.000 2.354 55 D HA 0.027 4.668 4.640 0.001 0.000 0.209 55 D C 1.687 177.954 176.300 -0.056 0.000 1.015 55 D CA 0.324 54.309 54.000 -0.024 0.000 0.867 55 D CB -0.146 40.666 40.800 0.021 0.000 0.933 55 D HN 0.515 nan 8.370 nan 0.000 0.520 56 M N 0.384 119.909 119.600 -0.124 0.000 2.073 56 M HA -0.317 4.163 4.480 0.001 0.000 0.258 56 M C 2.062 178.125 176.300 -0.395 0.000 1.070 56 M CA 1.701 56.773 55.300 -0.380 0.000 1.103 56 M CB 0.158 32.455 32.600 -0.504 0.000 1.321 56 M HN -0.165 nan 8.290 nan 0.000 0.405 57 Q N 0.079 119.727 119.800 -0.253 0.000 2.084 57 Q HA -0.068 4.272 4.340 0.001 0.000 0.202 57 Q C 1.892 177.816 176.000 -0.126 0.000 0.978 57 Q CA 2.316 58.003 55.803 -0.194 0.000 0.844 57 Q CB -0.995 27.660 28.738 -0.137 0.000 0.898 57 Q HN 0.675 nan 8.270 nan 0.000 0.426 58 G N -0.756 107.993 108.800 -0.085 0.000 2.422 58 G HA2 -0.181 3.779 3.960 0.001 0.000 0.218 58 G HA3 -0.181 3.779 3.960 0.001 0.000 0.218 58 G C 1.447 176.331 174.900 -0.027 0.000 1.146 58 G CA 0.972 46.045 45.100 -0.046 0.000 0.769 58 G HN 0.305 nan 8.290 nan 0.000 0.547 59 V N 0.472 120.376 119.914 -0.017 0.000 2.295 59 V HA -0.170 3.951 4.120 0.001 0.000 0.246 59 V C 3.004 179.127 176.094 0.049 0.000 1.049 59 V CA 1.496 63.827 62.300 0.052 0.000 1.024 59 V CB -0.428 31.498 31.823 0.173 0.000 0.648 59 V HN 0.247 nan 8.190 nan 0.000 0.447 60 V N -0.165 119.728 119.914 -0.035 0.000 2.261 60 V HA -0.288 3.832 4.120 0.001 0.000 0.246 60 V C 2.598 178.683 176.094 -0.016 0.000 1.047 60 V CA 2.721 65.006 62.300 -0.026 0.000 1.015 60 V CB -1.028 30.703 31.823 -0.153 0.000 0.642 60 V HN 0.610 nan 8.190 nan 0.000 0.446 61 T N -0.236 114.295 114.554 -0.039 0.000 2.652 61 T HA -0.218 4.132 4.350 0.001 0.000 0.267 61 T C 1.639 176.336 174.700 -0.004 0.000 1.039 61 T CA 1.856 63.941 62.100 -0.025 0.000 1.153 61 T CB -0.418 68.430 68.868 -0.034 0.000 0.863 61 T HN 0.488 nan 8.240 nan 0.000 0.428 62 D N 0.565 120.966 120.400 0.002 0.000 2.224 62 D HA 0.016 4.656 4.640 0.001 0.000 0.205 62 D C 2.296 178.611 176.300 0.024 0.000 0.965 62 D CA 0.858 54.864 54.000 0.010 0.000 0.852 62 D CB -0.603 40.201 40.800 0.007 0.000 0.947 62 D HN 0.489 nan 8.370 nan 0.000 0.494 63 G N 0.916 109.743 108.800 0.044 0.000 2.402 63 G HA2 -0.244 3.716 3.960 0.001 0.000 0.216 63 G HA3 -0.244 3.716 3.960 0.001 0.000 0.216 63 G C 1.560 176.531 174.900 0.119 0.000 1.162 63 G CA 0.399 45.545 45.100 0.076 0.000 0.777 63 G HN 0.174 nan 8.290 nan 0.000 0.539 64 M N 0.825 120.476 119.600 0.084 0.000 2.080 64 M HA -0.042 4.438 4.480 0.001 0.000 0.260 64 M C 2.842 179.200 176.300 0.096 0.000 1.068 64 M CA 1.748 57.104 55.300 0.093 0.000 1.109 64 M CB -0.167 32.430 32.600 -0.004 0.000 1.342 64 M HN 0.301 nan 8.290 nan 0.000 0.405 65 A N -0.696 122.148 122.820 0.040 0.000 2.024 65 A HA -0.139 4.181 4.320 0.001 0.000 0.220 65 A C 2.058 179.645 177.584 0.005 0.000 1.164 65 A CA 2.115 54.162 52.037 0.018 0.000 0.643 65 A CB -0.719 18.284 19.000 0.005 0.000 0.806 65 A HN 0.617 nan 8.150 nan 0.000 0.451 66 S N -1.194 114.507 115.700 0.001 0.000 2.428 66 S HA 0.358 4.828 4.470 0.001 0.000 0.230 66 S C 1.260 175.797 174.600 -0.105 0.000 1.014 66 S CA 0.757 58.931 58.200 -0.042 0.000 0.957 66 S CB -0.566 62.609 63.200 -0.042 0.000 0.784 66 S HN 1.732 nan 8.310 nan 0.000 0.499 67 G N 1.062 109.788 108.800 -0.124 0.000 2.829 67 G HA2 -0.170 3.790 3.960 0.001 0.000 0.628 67 G HA3 -0.170 3.790 3.960 0.001 0.000 0.628 67 G C 0.230 174.648 174.900 -0.804 0.000 1.412 67 G CA -0.277 44.629 45.100 -0.323 0.000 0.864 67 G HN 0.379 nan 8.290 nan 0.000 0.544 68 L N 0.508 121.163 121.223 -0.946 0.000 2.064 68 L HA -0.275 4.065 4.340 0.001 0.000 0.234 68 L C 2.868 179.448 176.870 -0.484 0.000 1.103 68 L CA 3.684 58.032 54.840 -0.820 0.000 0.824 68 L CB -0.693 41.181 42.059 -0.307 0.000 0.919 68 L HN 0.936 nan 8.230 nan 0.000 0.447 69 D N -1.055 119.170 120.400 -0.292 0.000 2.178 69 D HA -0.254 4.386 4.640 0.001 0.000 0.201 69 D C 1.489 177.694 176.300 -0.159 0.000 0.980 69 D CA 1.634 55.532 54.000 -0.168 0.000 0.842 69 D CB -0.408 40.323 40.800 -0.114 0.000 0.948 69 D HN 0.496 nan 8.370 nan 0.000 0.472 70 K N 0.175 120.451 120.400 -0.207 0.000 2.469 70 K HA 0.025 4.345 4.320 0.001 0.000 0.201 70 K C -0.511 176.001 176.600 -0.146 0.000 1.028 70 K CA -0.058 56.143 56.287 -0.142 0.000 1.170 70 K CB 0.356 32.784 32.500 -0.119 0.000 0.874 70 K HN -0.130 nan 8.250 nan 0.000 0.507 71 D N -0.090 120.193 120.400 -0.195 0.000 2.911 71 D HA -0.218 4.422 4.640 0.001 0.000 0.227 71 D C -0.953 175.351 176.300 0.006 0.000 1.164 71 D CA 0.850 54.800 54.000 -0.083 0.000 0.782 71 D CB -1.519 39.300 40.800 0.031 0.000 1.094 71 D HN 0.350 nan 8.370 nan 0.000 0.425 72 Y N -2.659 117.609 120.300 -0.053 0.000 3.305 72 Y HA -0.264 4.286 4.550 0.000 0.000 0.212 72 Y C 0.344 176.216 175.900 -0.046 0.000 1.248 72 Y CA 0.570 58.627 58.100 -0.072 0.000 1.359 72 Y CB -1.478 36.915 38.460 -0.112 0.000 1.407 72 Y HN 0.349 nan 8.280 nan 0.000 0.572 73 L N 0.047 121.277 121.223 0.012 0.000 2.464 73 L HA 0.344 4.684 4.340 0.001 0.000 0.266 73 L C 0.091 176.935 176.870 -0.044 0.000 0.965 73 L CA -1.136 53.687 54.840 -0.029 0.000 0.833 73 L CB 2.214 44.184 42.059 -0.147 0.000 1.296 73 L HN 0.030 nan 8.230 nan 0.000 0.405 74 K N 3.978 124.364 120.400 -0.023 0.000 2.416 74 K HA 0.208 4.529 4.320 0.001 0.000 0.283 74 K C -2.285 174.299 176.600 -0.027 0.000 1.037 74 K CA -1.236 55.039 56.287 -0.018 0.000 0.995 74 K CB 0.719 33.217 32.500 -0.002 0.000 0.938 74 K HN 0.166 nan 8.250 nan 0.000 0.475 75 P HA -0.056 nan 4.420 nan 0.000 0.264 75 P C -1.199 176.107 177.300 0.010 0.000 1.193 75 P CA 0.324 63.420 63.100 -0.006 0.000 0.763 75 P CB 0.382 32.081 31.700 -0.002 0.000 0.810 76 D N -0.110 120.307 120.400 0.029 0.000 2.689 76 D HA -0.185 4.455 4.640 0.001 0.000 0.237 76 D C -0.157 176.163 176.300 0.032 0.000 1.148 76 D CA 1.045 55.069 54.000 0.040 0.000 0.656 76 D CB -0.931 39.889 40.800 0.034 0.000 1.050 76 D HN 0.454 nan 8.370 nan 0.000 0.426 77 D N 0.295 120.712 120.400 0.029 0.000 2.343 77 D HA 0.102 4.742 4.640 0.001 0.000 0.255 77 D C 1.339 177.663 176.300 0.041 0.000 1.187 77 D CA 0.158 54.175 54.000 0.028 0.000 0.875 77 D CB 0.982 41.794 40.800 0.020 0.000 1.136 77 D HN 0.122 nan 8.370 nan 0.000 0.469 78 S N 3.999 119.721 115.700 0.037 0.000 2.447 78 S HA -0.123 4.348 4.470 0.001 0.000 0.233 78 S C 1.529 176.156 174.600 0.045 0.000 1.006 78 S CA 0.484 58.708 58.200 0.040 0.000 0.957 78 S CB -0.007 63.212 63.200 0.032 0.000 0.773 78 S HN 0.531 nan 8.310 nan 0.000 0.507 79 R N 0.632 121.160 120.500 0.047 0.000 2.275 79 R HA 0.225 4.565 4.340 0.001 0.000 0.199 79 R C -0.258 176.082 176.300 0.068 0.000 0.989 79 R CA 0.181 56.314 56.100 0.056 0.000 1.016 79 R CB -0.124 30.209 30.300 0.054 0.000 0.918 79 R HN 0.271 nan 8.270 nan 0.000 0.473 80 V N 2.094 122.046 119.914 0.064 0.000 2.408 80 V HA 0.055 4.176 4.120 0.001 0.000 0.267 80 V C 1.483 177.600 176.094 0.039 0.000 1.047 80 V CA 0.070 62.405 62.300 0.059 0.000 0.937 80 V CB 1.078 32.950 31.823 0.081 0.000 0.999 80 V HN 0.205 nan 8.190 nan 0.000 0.472 81 I N 3.588 124.143 120.570 -0.025 0.000 2.286 81 I HA 0.124 4.295 4.170 0.001 0.000 0.245 81 I C 1.084 177.131 176.117 -0.116 0.000 1.104 81 I CA 1.299 62.544 61.300 -0.093 0.000 1.397 81 I CB 0.082 37.955 38.000 -0.211 0.000 1.072 81 I HN 0.726 nan 8.210 nan 0.000 0.417 82 A N -0.138 122.619 122.820 -0.106 0.000 2.599 82 A HA 0.655 4.975 4.320 0.001 0.000 0.294 82 A C -1.399 176.257 177.584 0.119 0.000 1.055 82 A CA -0.507 51.524 52.037 -0.010 0.000 0.683 82 A CB 0.948 19.913 19.000 -0.057 0.000 1.278 82 A HN 0.475 nan 8.150 nan 0.000 0.412 83 H N -1.600 117.558 119.070 0.147 0.000 3.064 83 H HA 0.778 5.334 4.556 0.001 0.000 0.352 83 H C -0.202 175.255 175.328 0.215 0.000 1.260 83 H CA -0.143 56.012 56.048 0.179 0.000 1.160 83 H CB 0.778 30.581 29.762 0.068 0.000 1.879 83 H HN 0.934 nan 8.280 nan 0.000 0.544 84 T N -0.951 113.809 114.554 0.342 0.000 2.852 84 T HA 0.440 4.791 4.350 0.001 0.000 0.281 84 T C 0.182 175.084 174.700 0.336 0.000 0.993 84 T CA -1.181 61.058 62.100 0.230 0.000 0.933 84 T CB 0.924 69.931 68.868 0.232 0.000 1.187 84 T HN 0.661 nan 8.240 nan 0.000 0.559 85 K N -0.339 120.201 120.400 0.233 0.000 2.149 85 K HA 0.420 4.740 4.320 0.001 0.000 0.245 85 K C -0.446 176.297 176.600 0.238 0.000 1.024 85 K CA -0.783 55.639 56.287 0.224 0.000 0.899 85 K CB 0.174 32.764 32.500 0.151 0.000 1.038 85 K HN 0.377 nan 8.250 nan 0.000 0.496 86 L N 2.732 124.087 121.223 0.219 0.000 2.290 86 L HA 0.341 4.682 4.340 0.001 0.000 0.284 86 L C -0.562 176.432 176.870 0.208 0.000 1.078 86 L CA 0.070 55.059 54.840 0.249 0.000 0.815 86 L CB 0.288 42.506 42.059 0.264 0.000 1.162 86 L HN 0.484 nan 8.230 nan 0.000 0.435 87 I N 1.606 122.311 120.570 0.226 0.000 2.740 87 I HA 0.901 5.071 4.170 0.001 0.000 0.303 87 I C 0.304 176.530 176.117 0.183 0.000 1.044 87 I CA -0.728 60.683 61.300 0.185 0.000 1.064 87 I CB 1.871 39.987 38.000 0.193 0.000 1.249 87 I HN 0.602 nan 8.210 nan 0.000 0.433 88 G N 1.999 110.828 108.800 0.048 0.000 2.531 88 G HA2 0.503 4.464 3.960 0.001 0.000 0.313 88 G HA3 0.503 4.464 3.960 0.001 0.000 0.313 88 G C -0.362 174.269 174.900 -0.448 0.000 1.238 88 G CA -0.613 44.395 45.100 -0.154 0.000 0.994 88 G HN 0.915 nan 8.290 nan 0.000 0.493 89 S N -1.370 113.854 115.700 -0.794 0.000 2.563 89 S HA 0.388 4.859 4.470 0.001 0.000 0.284 89 S C 1.497 175.971 174.600 -0.210 0.000 1.331 89 S CA 0.590 58.420 58.200 -0.617 0.000 1.047 89 S CB 0.904 63.863 63.200 -0.401 0.000 0.859 89 S HN 2.407 nan 8.310 nan 0.000 0.514 90 G N 1.211 109.959 108.800 -0.086 0.000 2.212 90 G HA2 -0.251 3.709 3.960 0.001 0.000 0.266 90 G HA3 -0.251 3.709 3.960 0.001 0.000 0.266 90 G C -0.086 174.810 174.900 -0.005 0.000 0.978 90 G CA 0.525 45.608 45.100 -0.028 0.000 0.632 90 G HN 0.827 nan 8.290 nan 0.000 0.537 91 E N -0.315 119.886 120.200 0.002 0.000 2.280 91 E HA 0.681 5.032 4.350 0.001 0.000 0.261 91 E C -0.123 176.515 176.600 0.062 0.000 1.088 91 E CA -0.617 55.801 56.400 0.030 0.000 0.915 91 E CB 1.225 30.947 29.700 0.036 0.000 1.141 91 E HN 0.111 nan 8.360 nan 0.000 0.433 92 K N 0.884 121.316 120.400 0.054 0.000 2.498 92 K HA 0.381 4.701 4.320 0.001 0.000 0.254 92 K C -2.172 174.455 176.600 0.045 0.000 0.933 92 K CA -0.467 55.849 56.287 0.049 0.000 0.806 92 K CB 1.912 34.425 32.500 0.023 0.000 1.301 92 K HN 0.397 nan 8.250 nan 0.000 0.432 93 D N 0.612 121.036 120.400 0.041 0.000 2.736 93 D HA 0.554 5.195 4.640 0.001 0.000 0.223 93 D C -1.520 174.775 176.300 -0.009 0.000 1.231 93 D CA -0.202 53.816 54.000 0.031 0.000 0.818 93 D CB 1.885 42.728 40.800 0.071 0.000 1.587 93 D HN 0.423 nan 8.370 nan 0.000 0.463 94 S N 0.584 116.266 115.700 -0.030 0.000 2.568 94 S HA 0.777 5.247 4.470 0.001 0.000 0.293 94 S C -1.386 173.179 174.600 -0.059 0.000 1.089 94 S CA -0.762 57.391 58.200 -0.078 0.000 0.945 94 S CB 1.990 65.135 63.200 -0.093 0.000 1.077 94 S HN 0.387 nan 8.310 nan 0.000 0.485 95 V N 2.204 122.072 119.914 -0.078 0.000 2.686 95 V HA 0.692 4.812 4.120 0.001 0.000 0.306 95 V C -1.081 175.014 176.094 0.002 0.000 1.065 95 V CA -0.106 62.186 62.300 -0.013 0.000 0.894 95 V CB 2.107 33.961 31.823 0.051 0.000 1.004 95 V HN 0.944 nan 8.190 nan 0.000 0.424 96 T N 7.817 122.381 114.554 0.016 0.000 2.823 96 T HA 0.769 5.119 4.350 0.001 0.000 0.279 96 T C -0.833 173.924 174.700 0.095 0.000 0.998 96 T CA -0.120 61.962 62.100 -0.029 0.000 0.994 96 T CB 1.021 69.841 68.868 -0.080 0.000 0.960 96 T HN 0.713 nan 8.240 nan 0.000 0.448 97 F N -0.651 119.316 119.950 0.028 0.000 2.613 97 F HA 0.661 5.189 4.527 0.001 0.000 0.314 97 F C -0.802 175.020 175.800 0.038 0.000 1.075 97 F CA -1.468 56.553 58.000 0.035 0.000 0.945 97 F CB 0.945 39.979 39.000 0.057 0.000 1.310 97 F HN 0.218 nan 8.300 nan 0.000 0.467 98 D N 1.829 122.342 120.400 0.188 0.000 2.348 98 D HA 0.150 4.791 4.640 0.001 0.000 0.253 98 D C 1.177 177.568 176.300 0.151 0.000 1.161 98 D CA -0.026 54.026 54.000 0.088 0.000 0.876 98 D CB 2.271 43.123 40.800 0.087 0.000 1.160 98 D HN 0.492 nan 8.370 nan 0.000 0.459 99 V N 2.487 122.410 119.914 0.015 0.000 2.913 99 V HA -0.215 3.906 4.120 0.001 0.000 0.260 99 V C 2.212 178.340 176.094 0.057 0.000 1.098 99 V CA 1.722 64.040 62.300 0.030 0.000 1.121 99 V CB -0.537 31.257 31.823 -0.048 0.000 0.714 99 V HN 0.559 nan 8.190 nan 0.000 0.487 100 S N -0.239 115.494 115.700 0.056 0.000 2.474 100 S HA -0.126 4.345 4.470 0.001 0.000 0.235 100 S C 1.657 176.296 174.600 0.066 0.000 0.997 100 S CA 0.674 58.905 58.200 0.052 0.000 0.949 100 S CB -0.361 62.865 63.200 0.043 0.000 0.766 100 S HN 0.623 nan 8.310 nan 0.000 0.517 101 K N 0.641 121.094 120.400 0.088 0.000 2.525 101 K HA 0.239 4.559 4.320 0.001 0.000 0.192 101 K C -0.149 176.479 176.600 0.046 0.000 1.029 101 K CA 0.262 56.594 56.287 0.076 0.000 1.029 101 K CB -0.192 32.360 32.500 0.086 0.000 0.814 101 K HN 0.425 nan 8.250 nan 0.000 0.503 102 L N 0.822 122.063 121.223 0.030 0.000 2.346 102 L HA 0.362 4.703 4.340 0.001 0.000 0.274 102 L C -0.221 176.718 176.870 0.115 0.000 1.007 102 L CA -0.937 53.896 54.840 -0.011 0.000 0.818 102 L CB 1.789 43.732 42.059 -0.192 0.000 1.284 102 L HN -0.163 nan 8.230 nan 0.000 0.424 103 K N 1.487 122.039 120.400 0.253 0.000 2.118 103 K HA 0.330 4.651 4.320 0.001 0.000 0.254 103 K C -0.533 176.178 176.600 0.185 0.000 0.961 103 K CA -0.724 55.673 56.287 0.184 0.000 0.876 103 K CB 1.843 34.440 32.500 0.161 0.000 1.077 103 K HN 0.614 nan 8.250 nan 0.000 0.440 104 E N -0.176 120.090 120.200 0.109 0.000 2.349 104 E HA 0.299 4.649 4.350 0.001 0.000 0.265 104 E C 0.385 177.026 176.600 0.069 0.000 1.064 104 E CA -0.539 55.914 56.400 0.090 0.000 0.886 104 E CB 0.693 30.427 29.700 0.057 0.000 1.036 104 E HN 0.702 nan 8.360 nan 0.000 0.413 105 G N 1.269 110.101 108.800 0.054 0.000 2.160 105 G HA2 -0.350 3.610 3.960 0.001 0.000 0.251 105 G HA3 -0.350 3.610 3.960 0.001 0.000 0.251 105 G C -0.121 174.770 174.900 -0.015 0.000 1.008 105 G CA 0.662 45.773 45.100 0.019 0.000 0.724 105 G HN 0.698 nan 8.290 nan 0.000 0.514 106 E N -0.566 119.616 120.200 -0.031 0.000 2.288 106 E HA 0.546 4.896 4.350 0.001 0.000 0.268 106 E C -0.530 175.863 176.600 -0.345 0.000 0.885 106 E CA -0.888 55.391 56.400 -0.201 0.000 0.767 106 E CB 0.970 30.528 29.700 -0.236 0.000 1.220 106 E HN 0.029 nan 8.360 nan 0.000 0.427 107 Q N 2.515 122.064 119.800 -0.419 0.000 2.290 107 Q HA 0.279 4.619 4.340 0.001 0.000 0.259 107 Q C -1.540 174.168 176.000 -0.487 0.000 0.941 107 Q CA -0.254 55.358 55.803 -0.318 0.000 0.912 107 Q CB 0.948 29.590 28.738 -0.160 0.000 1.244 107 Q HN 0.477 nan 8.270 nan 0.000 0.441 108 Y N 1.408 121.719 120.300 0.018 0.000 2.549 108 Y HA 0.547 5.097 4.550 0.001 0.000 0.339 108 Y C 0.275 176.194 175.900 0.032 0.000 1.053 108 Y CA -0.907 57.207 58.100 0.023 0.000 1.105 108 Y CB 1.539 40.012 38.460 0.023 0.000 1.258 108 Y HN 0.354 nan 8.280 nan 0.000 0.478 109 M N 3.321 123.041 119.600 0.201 0.000 2.393 109 M HA 0.360 4.841 4.480 0.001 0.000 0.299 109 M C -1.251 175.133 176.300 0.141 0.000 1.103 109 M CA -0.907 54.472 55.300 0.131 0.000 0.910 109 M CB 1.605 34.282 32.600 0.127 0.000 1.659 109 M HN 0.638 nan 8.290 nan 0.000 0.445 110 F N 1.960 121.872 119.950 -0.063 0.000 2.458 110 F HA 0.976 5.503 4.527 0.001 0.000 0.330 110 F C -0.996 174.705 175.800 -0.165 0.000 1.082 110 F CA -1.098 56.580 58.000 -0.537 0.000 0.995 110 F CB 1.068 39.589 39.000 -0.798 0.000 1.170 110 F HN 0.515 nan 8.300 nan 0.000 0.478 111 F N 0.244 120.160 119.950 -0.057 0.000 2.773 111 F HA 0.581 5.108 4.527 0.001 0.000 0.314 111 F C -1.537 174.427 175.800 0.273 0.000 1.160 111 F CA -1.979 56.112 58.000 0.153 0.000 0.920 111 F CB 0.463 39.474 39.000 0.018 0.000 1.323 111 F HN 0.857 nan 8.300 nan 0.000 0.457 112 C N 1.298 120.890 119.300 0.486 0.000 2.355 112 C HA 0.690 5.151 4.460 0.001 0.000 0.332 112 C C 1.196 176.403 174.990 0.361 0.000 1.255 112 C CA 0.582 59.827 59.018 0.378 0.000 1.792 112 C CB 0.786 28.695 27.740 0.282 0.000 2.300 112 C HN 1.068 nan 8.230 nan 0.000 0.515 113 T N 1.843 116.570 114.554 0.289 0.000 3.105 113 T HA 0.192 4.543 4.350 0.001 0.000 0.253 113 T C 0.157 174.865 174.700 0.013 0.000 1.047 113 T CA -0.204 62.021 62.100 0.209 0.000 0.944 113 T CB -0.387 68.618 68.868 0.228 0.000 1.016 113 T HN 0.615 nan 8.240 nan 0.000 0.544 114 F N 3.830 123.649 119.950 -0.219 0.000 2.578 114 F HA 0.341 4.869 4.527 0.001 0.000 0.376 114 F C -2.313 173.093 175.800 -0.656 0.000 1.085 114 F CA -2.547 55.054 58.000 -0.664 0.000 1.260 114 F CB 0.394 38.901 39.000 -0.822 0.000 1.095 114 F HN -0.037 nan 8.300 nan 0.000 0.573 115 P HA 0.072 nan 4.420 nan 0.000 0.257 115 P C 0.510 177.802 177.300 -0.014 0.000 1.162 115 P CA 1.944 64.822 63.100 -0.370 0.000 0.762 115 P CB 0.152 31.566 31.700 -0.478 0.000 0.753 116 G N 2.595 111.418 108.800 0.038 0.000 2.284 116 G HA2 -0.351 3.610 3.960 0.001 0.000 0.247 116 G HA3 -0.351 3.610 3.960 0.001 0.000 0.247 116 G C 1.153 176.182 174.900 0.214 0.000 1.012 116 G CA 0.292 45.467 45.100 0.124 0.000 0.618 116 G HN 0.669 nan 8.290 nan 0.000 0.521 117 H N 1.182 120.297 119.070 0.074 0.000 2.457 117 H HA -0.018 4.538 4.556 0.001 0.000 0.294 117 H C 2.905 178.244 175.328 0.018 0.000 1.064 117 H CA 1.349 57.422 56.048 0.042 0.000 1.330 117 H CB 0.129 29.938 29.762 0.078 0.000 1.395 117 H HN 0.655 nan 8.280 nan 0.000 0.541 118 S N 0.833 116.627 115.700 0.157 0.000 2.447 118 S HA -0.063 4.407 4.470 0.001 0.000 0.233 118 S C 2.354 176.974 174.600 0.032 0.000 1.006 118 S CA 0.512 58.775 58.200 0.104 0.000 0.957 118 S CB -0.135 63.091 63.200 0.044 0.000 0.773 118 S HN 0.433 nan 8.310 nan 0.000 0.507 119 A N 2.056 124.887 122.820 0.018 0.000 1.948 119 A HA 0.046 4.366 4.320 0.001 0.000 0.220 119 A C 2.203 179.779 177.584 -0.014 0.000 1.177 119 A CA 1.648 53.680 52.037 -0.008 0.000 0.636 119 A CB -0.598 18.399 19.000 -0.005 0.000 0.815 119 A HN 0.609 nan 8.150 nan 0.000 0.449 120 L N -2.654 118.558 121.223 -0.018 0.000 2.500 120 L HA 0.279 4.619 4.340 0.001 0.000 0.219 120 L C 0.777 177.627 176.870 -0.033 0.000 1.057 120 L CA 0.006 54.822 54.840 -0.040 0.000 0.854 120 L CB -0.190 41.818 42.059 -0.084 0.000 1.078 120 L HN 0.230 nan 8.230 nan 0.000 0.480 121 M N 3.499 123.078 119.600 -0.035 0.000 2.495 121 M HA 0.271 4.752 4.480 0.001 0.000 0.346 121 M C -0.739 175.705 176.300 0.240 0.000 1.251 121 M CA 0.021 55.298 55.300 -0.038 0.000 1.249 121 M CB 0.367 32.747 32.600 -0.368 0.000 1.229 121 M HN 0.031 nan 8.290 nan 0.000 0.450 122 K N 1.374 121.894 120.400 0.200 0.000 2.597 122 K HA 0.891 5.211 4.320 0.001 0.000 0.282 122 K C -1.354 175.030 176.600 -0.359 0.000 0.975 122 K CA -0.625 55.658 56.287 -0.008 0.000 0.867 122 K CB 1.692 34.188 32.500 -0.007 0.000 1.465 122 K HN 0.514 nan 8.250 nan 0.000 0.417 123 G N -0.051 108.174 108.800 -0.957 0.000 2.600 123 G HA2 0.543 4.504 3.960 0.001 0.000 0.293 123 G HA3 0.543 4.504 3.960 0.001 0.000 0.293 123 G C -1.355 173.138 174.900 -0.679 0.000 1.408 123 G CA -0.271 44.257 45.100 -0.954 0.000 0.782 123 G HN 0.925 nan 8.290 nan 0.000 0.482 124 T N -1.809 112.636 114.554 -0.182 0.000 2.929 124 T HA 0.742 5.092 4.350 0.001 0.000 0.284 124 T C -0.408 174.458 174.700 0.276 0.000 1.014 124 T CA -0.644 61.482 62.100 0.044 0.000 1.051 124 T CB 1.826 70.724 68.868 0.050 0.000 1.028 124 T HN 0.916 nan 8.240 nan 0.000 0.485 125 L N 1.261 122.660 121.223 0.293 0.000 2.408 125 L HA 0.794 5.134 4.340 0.001 0.000 0.268 125 L C -0.635 176.378 176.870 0.239 0.000 0.986 125 L CA -0.257 54.756 54.840 0.288 0.000 0.820 125 L CB 2.352 44.594 42.059 0.306 0.000 1.303 125 L HN 0.981 nan 8.230 nan 0.000 0.411 126 T N 3.911 118.557 114.554 0.153 0.000 2.900 126 T HA 0.492 4.843 4.350 0.001 0.000 0.303 126 T C -0.848 173.888 174.700 0.059 0.000 1.142 126 T CA -0.514 61.675 62.100 0.148 0.000 1.007 126 T CB 1.201 70.138 68.868 0.115 0.000 1.156 126 T HN 0.520 nan 8.240 nan 0.000 0.490 127 L N 2.974 124.239 121.223 0.070 0.000 2.418 127 L HA 0.634 4.975 4.340 0.001 0.000 0.265 127 L C 0.012 176.897 176.870 0.025 0.000 1.143 127 L CA -0.328 54.522 54.840 0.018 0.000 0.809 127 L CB 1.272 43.354 42.059 0.039 0.000 1.124 127 L HN 0.624 nan 8.230 nan 0.000 0.456 128 K N 0.000 120.406 120.400 0.010 0.000 2.780 128 K HA 0.000 4.320 4.320 0.001 0.000 0.191 128 K CA 0.000 56.298 56.287 0.018 0.000 0.838 128 K CB 0.000 32.512 32.500 0.021 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543