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 2zjd_1_C DATA FIRST_RESID 1 DATA SEQUENCE MPSEKTFKQR RTFEQRVEDV RLIREQHPTK IPVIIERYKG EKQLPVLDKT DATA SEQUENCE KFLVPDHVNM SELIKIIRRR LQLNANQAFF LLVNGHSMVS VSTPISEVYE DATA SEQUENCE SEKDEDGFLY MVYASQETFG MK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.274 176.300 -0.043 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.036 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 P HA 0.489 nan 4.420 nan 0.000 0.274 2 P C -1.121 176.154 177.300 -0.043 0.000 1.231 2 P CA 0.098 63.177 63.100 -0.034 0.000 0.790 2 P CB 1.153 32.839 31.700 -0.024 0.000 0.951 3 S N -0.919 114.755 115.700 -0.044 0.000 2.579 3 S HA 0.393 4.863 4.470 0.000 0.000 0.272 3 S C -0.491 174.090 174.600 -0.032 0.000 1.141 3 S CA -0.961 57.211 58.200 -0.048 0.000 0.843 3 S CB 1.777 64.930 63.200 -0.078 0.000 1.122 3 S HN 0.461 nan 8.310 nan 0.000 0.468 4 E N 1.298 121.484 120.200 -0.023 0.000 2.436 4 E HA 0.158 4.508 4.350 0.000 0.000 0.262 4 E C -0.393 176.205 176.600 -0.004 0.000 1.063 4 E CA 0.140 56.535 56.400 -0.009 0.000 0.944 4 E CB 0.424 30.124 29.700 0.001 0.000 0.950 4 E HN 0.486 nan 8.360 nan 0.000 0.444 5 K N 2.034 122.435 120.400 0.002 0.000 2.484 5 K HA 0.024 4.344 4.320 0.000 0.000 0.280 5 K C 0.116 176.733 176.600 0.027 0.000 1.013 5 K CA 0.381 56.671 56.287 0.006 0.000 1.029 5 K CB 0.115 32.615 32.500 -0.000 0.000 0.902 5 K HN 0.674 nan 8.250 nan 0.000 0.481 6 T N -0.476 114.099 114.554 0.034 0.000 2.788 6 T HA 0.073 4.424 4.350 0.000 0.000 0.280 6 T C 1.110 175.882 174.700 0.121 0.000 0.984 6 T CA -0.673 61.479 62.100 0.086 0.000 0.972 6 T CB 0.384 69.303 68.868 0.085 0.000 1.039 6 T HN 0.490 nan 8.240 nan 0.000 0.530 7 F N 1.379 121.353 119.950 0.040 0.000 2.091 7 F HA -0.042 4.485 4.527 0.000 0.000 0.299 7 F C 2.413 178.235 175.800 0.037 0.000 1.103 7 F CA 1.684 59.698 58.000 0.024 0.000 1.228 7 F CB -0.416 38.588 39.000 0.007 0.000 0.984 7 F HN 0.583 nan 8.300 nan 0.000 0.477 8 K N -0.324 120.113 120.400 0.063 0.000 2.152 8 K HA -0.212 4.108 4.320 0.000 0.000 0.206 8 K C 2.020 178.563 176.600 -0.094 0.000 1.048 8 K CA 1.714 57.968 56.287 -0.055 0.000 0.933 8 K CB -0.278 32.220 32.500 -0.002 0.000 0.721 8 K HN 0.491 nan 8.250 nan 0.000 0.447 9 Q N -0.215 119.549 119.800 -0.060 0.000 2.311 9 Q HA -0.016 4.324 4.340 0.000 0.000 0.203 9 Q C 1.682 177.635 176.000 -0.078 0.000 0.954 9 Q CA 0.696 56.468 55.803 -0.052 0.000 0.885 9 Q CB 0.289 29.012 28.738 -0.025 0.000 0.963 9 Q HN 0.222 nan 8.270 nan 0.000 0.471 10 R N 0.482 120.905 120.500 -0.127 0.000 2.223 10 R HA 0.100 4.440 4.340 0.000 0.000 0.198 10 R C 0.416 176.600 176.300 -0.193 0.000 0.984 10 R CA 0.362 56.383 56.100 -0.132 0.000 1.018 10 R CB 0.394 30.635 30.300 -0.098 0.000 0.945 10 R HN 0.121 nan 8.270 nan 0.000 0.479 11 R N 0.202 120.516 120.500 -0.311 0.000 2.698 11 R HA 0.279 4.619 4.340 0.000 0.000 0.275 11 R C -0.666 175.529 176.300 -0.175 0.000 1.001 11 R CA -0.765 55.183 56.100 -0.253 0.000 0.896 11 R CB 1.013 31.131 30.300 -0.304 0.000 1.218 11 R HN -0.164 nan 8.270 nan 0.000 0.462 12 T N -0.801 113.711 114.554 -0.069 0.000 2.813 12 T HA 0.092 4.443 4.350 0.000 0.000 0.297 12 T C 0.827 175.572 174.700 0.075 0.000 1.036 12 T CA -0.596 61.515 62.100 0.019 0.000 1.044 12 T CB 0.467 69.361 68.868 0.044 0.000 0.993 12 T HN 0.520 nan 8.240 nan 0.000 0.535 13 F N 1.681 121.638 119.950 0.011 0.000 2.091 13 F HA -0.106 4.421 4.527 0.000 0.000 0.299 13 F C 2.210 178.054 175.800 0.074 0.000 1.103 13 F CA 2.033 60.066 58.000 0.056 0.000 1.228 13 F CB -0.473 38.554 39.000 0.044 0.000 0.984 13 F HN 0.706 nan 8.300 nan 0.000 0.477 14 E N 0.098 120.374 120.200 0.126 0.000 2.077 14 E HA -0.236 4.114 4.350 0.000 0.000 0.193 14 E C 2.190 178.778 176.600 -0.020 0.000 0.989 14 E CA 1.679 58.100 56.400 0.035 0.000 0.800 14 E CB -0.446 29.312 29.700 0.097 0.000 0.746 14 E HN 0.578 nan 8.360 nan 0.000 0.452 15 Q N 0.052 119.855 119.800 0.004 0.000 2.084 15 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 15 Q C 2.231 178.259 176.000 0.047 0.000 0.978 15 Q CA 1.171 56.983 55.803 0.015 0.000 0.844 15 Q CB -0.090 28.650 28.738 0.003 0.000 0.898 15 Q HN 0.192 nan 8.270 nan 0.000 0.426 16 R N -0.161 120.367 120.500 0.047 0.000 2.075 16 R HA -0.083 4.257 4.340 0.000 0.000 0.232 16 R C 2.368 178.733 176.300 0.107 0.000 1.126 16 R CA 1.169 57.412 56.100 0.239 0.000 0.963 16 R CB -0.396 30.080 30.300 0.295 0.000 0.858 16 R HN 0.081 nan 8.270 nan 0.000 0.435 17 V N 1.405 121.224 119.914 -0.159 0.000 2.282 17 V HA -0.279 3.842 4.120 0.000 0.000 0.249 17 V C 2.294 178.335 176.094 -0.089 0.000 1.057 17 V CA 2.205 64.383 62.300 -0.203 0.000 1.032 17 V CB -0.451 31.179 31.823 -0.322 0.000 0.645 17 V HN 0.313 nan 8.190 nan 0.000 0.447 18 E N 0.295 120.469 120.200 -0.044 0.000 2.106 18 E HA -0.195 4.155 4.350 0.000 0.000 0.192 18 E C 1.780 178.379 176.600 -0.002 0.000 0.984 18 E CA 1.386 57.777 56.400 -0.015 0.000 0.806 18 E CB -0.375 29.327 29.700 0.003 0.000 0.750 18 E HN 0.586 nan 8.360 nan 0.000 0.458 19 D N -0.461 119.966 120.400 0.044 0.000 2.116 19 D HA -0.158 4.482 4.640 0.000 0.000 0.193 19 D C 1.932 178.195 176.300 -0.062 0.000 0.998 19 D CA 1.581 55.624 54.000 0.073 0.000 0.836 19 D CB -0.272 40.699 40.800 0.285 0.000 0.951 19 D HN 0.137 nan 8.370 nan 0.000 0.449 20 V N 0.426 120.228 119.914 -0.187 0.000 2.379 20 V HA -0.149 3.972 4.120 0.000 0.000 0.245 20 V C 2.518 178.527 176.094 -0.142 0.000 1.044 20 V CA 1.279 63.397 62.300 -0.303 0.000 1.036 20 V CB -0.379 31.195 31.823 -0.415 0.000 0.664 20 V HN 0.134 nan 8.190 nan 0.000 0.453 21 R N -0.062 120.385 120.500 -0.088 0.000 2.096 21 R HA -0.181 4.159 4.340 0.000 0.000 0.240 21 R C 2.273 178.548 176.300 -0.042 0.000 1.139 21 R CA 1.828 57.898 56.100 -0.050 0.000 0.952 21 R CB -0.314 29.966 30.300 -0.033 0.000 0.854 21 R HN 0.440 nan 8.270 nan 0.000 0.436 22 L N -0.023 121.177 121.223 -0.037 0.000 2.056 22 L HA -0.166 4.174 4.340 0.000 0.000 0.207 22 L C 2.437 179.287 176.870 -0.032 0.000 1.078 22 L CA 0.734 55.558 54.840 -0.027 0.000 0.749 22 L CB -0.278 41.776 42.059 -0.009 0.000 0.901 22 L HN 0.229 nan 8.230 nan 0.000 0.433 23 I N -0.613 119.935 120.570 -0.036 0.000 2.546 23 I HA -0.155 4.015 4.170 0.000 0.000 0.255 23 I C 2.535 178.637 176.117 -0.024 0.000 1.163 23 I CA 1.036 62.330 61.300 -0.011 0.000 1.457 23 I CB -0.316 37.670 38.000 -0.023 0.000 1.092 23 I HN 0.092 nan 8.210 nan 0.000 0.434 24 R N 0.412 120.880 120.500 -0.054 0.000 2.115 24 R HA -0.083 4.257 4.340 0.000 0.000 0.230 24 R C 1.979 178.257 176.300 -0.037 0.000 1.111 24 R CA 1.061 57.136 56.100 -0.042 0.000 0.976 24 R CB -0.681 29.602 30.300 -0.028 0.000 0.870 24 R HN 0.513 nan 8.270 nan 0.000 0.445 25 E N 0.688 120.861 120.200 -0.045 0.000 2.072 25 E HA -0.148 4.203 4.350 0.000 0.000 0.190 25 E C 1.992 178.533 176.600 -0.098 0.000 0.982 25 E CA 0.872 57.239 56.400 -0.055 0.000 0.803 25 E CB 0.071 29.742 29.700 -0.048 0.000 0.755 25 E HN 0.441 nan 8.360 nan 0.000 0.453 26 Q N -0.464 119.252 119.800 -0.139 0.000 2.137 26 Q HA -0.024 4.316 4.340 0.000 0.000 0.198 26 Q C 0.425 176.081 176.000 -0.573 0.000 0.960 26 Q CA 0.762 56.374 55.803 -0.318 0.000 0.847 26 Q CB 0.385 28.942 28.738 -0.301 0.000 0.915 26 Q HN 0.268 nan 8.270 nan 0.000 0.448 27 H N -0.449 118.599 119.070 -0.037 0.000 2.379 27 H HA 0.164 4.720 4.556 0.000 0.000 0.229 27 H C -1.968 173.330 175.328 -0.051 0.000 1.423 27 H CA -1.654 54.370 56.048 -0.040 0.000 1.375 27 H CB 1.007 30.742 29.762 -0.045 0.000 1.592 27 H HN 0.166 nan 8.280 nan 0.000 0.507 28 P HA -0.068 nan 4.420 nan 0.000 0.237 28 P C 1.322 178.625 177.300 0.004 0.000 1.178 28 P CA 0.841 63.940 63.100 -0.001 0.000 0.766 28 P CB 0.040 31.735 31.700 -0.009 0.000 0.876 29 T N -4.335 110.234 114.554 0.025 0.000 3.069 29 T HA 0.223 4.573 4.350 0.000 0.000 0.252 29 T C 0.608 175.309 174.700 0.000 0.000 1.053 29 T CA -0.213 61.902 62.100 0.025 0.000 0.964 29 T CB -0.109 68.789 68.868 0.050 0.000 1.005 29 T HN 0.021 nan 8.240 nan 0.000 0.532 30 K N 0.983 121.367 120.400 -0.026 0.000 2.259 30 K HA 0.570 4.890 4.320 0.000 0.000 0.249 30 K C -0.901 175.592 176.600 -0.179 0.000 0.942 30 K CA -1.103 55.135 56.287 -0.082 0.000 0.816 30 K CB 1.744 34.204 32.500 -0.066 0.000 1.155 30 K HN 0.046 nan 8.250 nan 0.000 0.428 31 I N 3.894 124.325 120.570 -0.231 0.000 2.342 31 I HA 0.209 4.380 4.170 0.000 0.000 0.291 31 I C -2.141 173.817 176.117 -0.264 0.000 1.010 31 I CA -3.082 57.975 61.300 -0.405 0.000 1.308 31 I CB 0.767 38.550 38.000 -0.363 0.000 1.400 31 I HN 0.315 nan 8.210 nan 0.000 0.488 32 P HA 0.249 nan 4.420 nan 0.000 0.287 32 P C -0.773 176.564 177.300 0.061 0.000 1.307 32 P CA -0.156 62.877 63.100 -0.112 0.000 0.777 32 P CB 1.115 32.645 31.700 -0.285 0.000 0.883 33 V N 5.585 125.569 119.914 0.116 0.000 2.540 33 V HA 0.358 4.478 4.120 0.000 0.000 0.302 33 V C 0.298 176.420 176.094 0.047 0.000 1.035 33 V CA -0.779 61.582 62.300 0.102 0.000 0.873 33 V CB 2.279 34.153 31.823 0.086 0.000 0.992 33 V HN 0.381 nan 8.190 nan 0.000 0.428 34 I N 5.627 126.088 120.570 -0.181 0.000 2.321 34 I HA 0.490 4.660 4.170 0.000 0.000 0.291 34 I C -0.214 175.904 176.117 0.002 0.000 0.998 34 I CA -0.303 60.806 61.300 -0.317 0.000 1.227 34 I CB 1.249 38.748 38.000 -0.835 0.000 1.368 34 I HN 0.473 nan 8.210 nan 0.000 0.466 35 I N 6.475 127.155 120.570 0.184 0.000 2.447 35 I HA 0.394 4.564 4.170 0.000 0.000 0.287 35 I C -0.204 176.093 176.117 0.300 0.000 1.023 35 I CA -0.428 61.022 61.300 0.249 0.000 1.083 35 I CB 1.724 39.824 38.000 0.167 0.000 1.245 35 I HN 0.516 nan 8.210 nan 0.000 0.434 36 E N 4.674 125.016 120.200 0.237 0.000 2.340 36 E HA 0.423 4.774 4.350 0.000 0.000 0.273 36 E C -0.933 175.540 176.600 -0.212 0.000 0.891 36 E CA -1.133 55.335 56.400 0.113 0.000 0.757 36 E CB 2.912 32.680 29.700 0.112 0.000 1.231 36 E HN 0.423 nan 8.360 nan 0.000 0.439 37 R N 1.973 122.201 120.500 -0.454 0.000 2.489 37 R HA 0.039 4.380 4.340 0.000 0.000 0.287 37 R C -0.683 175.439 176.300 -0.297 0.000 1.053 37 R CA -0.225 55.355 56.100 -0.868 0.000 1.036 37 R CB 0.293 30.290 30.300 -0.506 0.000 0.966 37 R HN 0.563 nan 8.270 nan 0.000 0.432 38 Y N 4.242 124.339 120.300 -0.338 0.000 2.805 38 Y HA -0.159 4.391 4.550 0.000 0.000 0.337 38 Y C 1.016 176.867 175.900 -0.081 0.000 1.252 38 Y CA 0.619 58.662 58.100 -0.094 0.000 1.515 38 Y CB 0.816 39.267 38.460 -0.016 0.000 1.305 38 Y HN 0.686 nan 8.280 nan 0.000 0.600 39 K N 2.454 122.474 120.400 -0.634 0.000 2.211 39 K HA -0.070 4.250 4.320 0.000 0.000 0.204 39 K C 1.509 177.836 176.600 -0.455 0.000 1.047 39 K CA 1.543 57.544 56.287 -0.478 0.000 0.935 39 K CB -0.440 31.818 32.500 -0.403 0.000 0.728 39 K HN 0.743 nan 8.250 nan 0.000 0.452 40 G N 1.001 109.381 108.800 -0.699 0.000 3.141 40 G HA2 -0.077 3.884 3.960 0.000 0.000 0.218 40 G HA3 -0.077 3.884 3.960 0.000 0.000 0.218 40 G C -0.424 174.451 174.900 -0.041 0.000 1.170 40 G CA -0.350 44.604 45.100 -0.242 0.000 0.769 40 G HN 0.332 nan 8.290 nan 0.000 0.546 41 E N 0.530 120.715 120.200 -0.026 0.000 2.200 41 E HA 0.442 4.793 4.350 0.000 0.000 0.283 41 E C 0.879 177.479 176.600 0.000 0.000 1.015 41 E CA -0.433 55.975 56.400 0.014 0.000 0.819 41 E CB 0.874 30.583 29.700 0.016 0.000 1.081 41 E HN -0.102 nan 8.360 nan 0.000 0.397 42 K N 3.289 123.699 120.400 0.016 0.000 2.474 42 K HA 0.017 4.337 4.320 0.000 0.000 0.204 42 K C 1.339 177.964 176.600 0.041 0.000 1.220 42 K CA 0.280 56.580 56.287 0.022 0.000 0.966 42 K CB 0.196 32.703 32.500 0.012 0.000 1.049 42 K HN 0.634 nan 8.250 nan 0.000 0.554 43 Q N 0.728 120.555 119.800 0.045 0.000 2.046 43 Q HA 0.022 4.362 4.340 0.000 0.000 0.200 43 Q C 0.277 176.325 176.000 0.081 0.000 0.975 43 Q CA 0.818 56.653 55.803 0.053 0.000 0.836 43 Q CB 0.163 28.929 28.738 0.047 0.000 0.896 43 Q HN 0.115 nan 8.270 nan 0.000 0.428 44 L N 2.675 123.972 121.223 0.123 0.000 2.417 44 L HA 0.301 4.641 4.340 0.000 0.000 0.268 44 L C -1.978 175.010 176.870 0.197 0.000 1.158 44 L CA -2.219 52.735 54.840 0.190 0.000 0.819 44 L CB 0.464 42.724 42.059 0.336 0.000 1.112 44 L HN 0.238 nan 8.230 nan 0.000 0.458 45 P HA 0.130 nan 4.420 nan 0.000 0.276 45 P C -0.696 176.755 177.300 0.253 0.000 1.261 45 P CA -0.435 62.760 63.100 0.160 0.000 0.800 45 P CB 0.779 32.539 31.700 0.099 0.000 1.066 46 V N 1.666 121.693 119.914 0.188 0.000 2.614 46 V HA 0.008 4.128 4.120 0.000 0.000 0.291 46 V C 0.927 177.158 176.094 0.227 0.000 1.049 46 V CA -0.252 62.177 62.300 0.214 0.000 1.038 46 V CB 0.489 32.386 31.823 0.125 0.000 0.980 46 V HN 0.386 nan 8.190 nan 0.000 0.481 47 L N 4.937 126.347 121.223 0.312 0.000 2.397 47 L HA 0.241 4.581 4.340 0.000 0.000 0.271 47 L C 1.537 178.525 176.870 0.197 0.000 1.148 47 L CA 0.294 55.287 54.840 0.255 0.000 0.825 47 L CB 0.829 43.103 42.059 0.358 0.000 1.117 47 L HN 0.833 nan 8.230 nan 0.000 0.456 48 D N 1.934 122.431 120.400 0.162 0.000 2.317 48 D HA -0.059 4.581 4.640 0.000 0.000 0.211 48 D C 0.002 176.358 176.300 0.093 0.000 0.966 48 D CA 0.866 54.933 54.000 0.112 0.000 0.876 48 D CB 0.453 41.303 40.800 0.083 0.000 0.927 48 D HN 0.272 nan 8.370 nan 0.000 0.519 49 K N -0.925 119.561 120.400 0.143 0.000 2.409 49 K HA 0.398 4.719 4.320 0.000 0.000 0.252 49 K C 0.155 176.752 176.600 -0.005 0.000 1.036 49 K CA -0.621 55.644 56.287 -0.037 0.000 0.871 49 K CB 1.868 34.207 32.500 -0.268 0.000 1.374 49 K HN -0.211 nan 8.250 nan 0.000 0.459 50 T N 0.175 114.574 114.554 -0.259 0.000 3.058 50 T HA 0.145 4.495 4.350 0.000 0.000 0.247 50 T C -0.149 174.308 174.700 -0.405 0.000 0.987 50 T CA 0.385 62.396 62.100 -0.147 0.000 1.062 50 T CB 0.502 69.308 68.868 -0.104 0.000 1.048 50 T HN 0.188 nan 8.240 nan 0.000 0.468 51 K N 1.562 121.549 120.400 -0.689 0.000 2.240 51 K HA 0.566 4.886 4.320 0.000 0.000 0.271 51 K C -1.561 174.629 176.600 -0.683 0.000 1.018 51 K CA -0.261 55.687 56.287 -0.564 0.000 0.874 51 K CB 1.033 33.306 32.500 -0.379 0.000 1.098 51 K HN 0.116 nan 8.250 nan 0.000 0.458 52 F N 1.998 121.895 119.950 -0.089 0.000 2.577 52 F HA 0.473 5.001 4.527 0.000 0.000 0.318 52 F C -0.188 175.566 175.800 -0.076 0.000 1.065 52 F CA -1.031 56.926 58.000 -0.072 0.000 0.929 52 F CB 1.412 40.373 39.000 -0.065 0.000 1.237 52 F HN 0.118 nan 8.300 nan 0.000 0.468 53 L N 2.917 124.194 121.223 0.089 0.000 2.333 53 L HA 0.711 5.051 4.340 0.000 0.000 0.280 53 L C -1.156 175.697 176.870 -0.027 0.000 1.004 53 L CA -0.851 53.976 54.840 -0.022 0.000 0.820 53 L CB 1.827 43.811 42.059 -0.125 0.000 1.247 53 L HN 0.293 nan 8.230 nan 0.000 0.416 54 V N 4.302 124.178 119.914 -0.064 0.000 2.444 54 V HA 0.363 4.483 4.120 0.000 0.000 0.294 54 V C -2.223 173.794 176.094 -0.129 0.000 1.022 54 V CA -2.035 60.210 62.300 -0.091 0.000 0.850 54 V CB 1.814 33.582 31.823 -0.091 0.000 0.992 54 V HN 0.561 nan 8.190 nan 0.000 0.426 55 P HA -0.004 nan 4.420 nan 0.000 0.262 55 P C 0.278 177.434 177.300 -0.240 0.000 1.182 55 P CA 0.191 63.190 63.100 -0.168 0.000 0.761 55 P CB 0.439 32.003 31.700 -0.226 0.000 0.795 56 D N 2.231 122.571 120.400 -0.099 0.000 2.371 56 D HA -0.193 4.447 4.640 0.000 0.000 0.221 56 D C 1.084 177.366 176.300 -0.030 0.000 0.986 56 D CA 1.229 55.188 54.000 -0.068 0.000 0.899 56 D CB -0.748 40.034 40.800 -0.031 0.000 0.902 56 D HN 0.581 nan 8.370 nan 0.000 0.530 57 H N -0.701 118.363 119.070 -0.010 0.000 2.553 57 H HA 0.200 4.756 4.556 0.000 0.000 0.265 57 H C 0.219 175.544 175.328 -0.005 0.000 0.964 57 H CA -0.327 55.719 56.048 -0.003 0.000 1.156 57 H CB -0.424 29.335 29.762 -0.004 0.000 1.411 57 H HN -0.085 nan 8.280 nan 0.000 0.558 58 V N 4.550 124.201 119.914 -0.438 0.000 2.585 58 V HA -0.085 4.035 4.120 0.000 0.000 0.296 58 V C 0.521 176.559 176.094 -0.093 0.000 1.035 58 V CA -0.081 62.067 62.300 -0.253 0.000 1.084 58 V CB 0.375 32.028 31.823 -0.283 0.000 0.953 58 V HN 0.595 nan 8.190 nan 0.000 0.483 59 N N 5.436 124.113 118.700 -0.040 0.000 2.434 59 N HA 0.246 4.986 4.740 0.000 0.000 0.266 59 N C 0.659 176.159 175.510 -0.017 0.000 1.223 59 N CA -0.757 52.285 53.050 -0.013 0.000 0.972 59 N CB 0.411 38.902 38.487 0.007 0.000 1.207 59 N HN 0.362 nan 8.380 nan 0.000 0.525 60 M N -0.011 119.590 119.600 0.001 0.000 2.159 60 M HA -0.139 4.341 4.480 0.000 0.000 0.263 60 M C 1.887 178.192 176.300 0.009 0.000 1.063 60 M CA 1.585 56.892 55.300 0.010 0.000 1.110 60 M CB -1.596 31.020 32.600 0.028 0.000 1.374 60 M HN 0.839 nan 8.290 nan 0.000 0.411 61 S N -0.011 115.693 115.700 0.006 0.000 2.370 61 S HA -0.199 4.271 4.470 0.000 0.000 0.226 61 S C 1.866 176.450 174.600 -0.027 0.000 1.033 61 S CA 1.675 59.874 58.200 -0.002 0.000 1.011 61 S CB -0.389 62.811 63.200 0.000 0.000 0.852 61 S HN 0.404 nan 8.310 nan 0.000 0.457 62 E N 1.227 121.406 120.200 -0.034 0.000 2.072 62 E HA -0.009 4.341 4.350 0.000 0.000 0.191 62 E C 1.890 178.443 176.600 -0.078 0.000 0.985 62 E CA 0.885 57.252 56.400 -0.054 0.000 0.801 62 E CB -0.672 28.998 29.700 -0.049 0.000 0.750 62 E HN 0.464 nan 8.360 nan 0.000 0.452 63 L N 0.410 121.591 121.223 -0.071 0.000 2.042 63 L HA -0.094 4.246 4.340 0.000 0.000 0.210 63 L C 2.134 178.944 176.870 -0.100 0.000 1.076 63 L CA 1.603 56.389 54.840 -0.089 0.000 0.749 63 L CB -0.528 41.493 42.059 -0.063 0.000 0.893 63 L HN 0.257 nan 8.230 nan 0.000 0.432 64 I N -0.575 119.964 120.570 -0.053 0.000 2.163 64 I HA -0.364 3.806 4.170 0.000 0.000 0.243 64 I C 2.480 178.460 176.117 -0.228 0.000 1.085 64 I CA 1.588 62.850 61.300 -0.064 0.000 1.347 64 I CB -0.370 37.648 38.000 0.031 0.000 1.044 64 I HN 0.256 nan 8.210 nan 0.000 0.408 65 K N 0.651 120.951 120.400 -0.167 0.000 2.063 65 K HA -0.183 4.137 4.320 0.000 0.000 0.208 65 K C 2.057 178.528 176.600 -0.215 0.000 1.048 65 K CA 1.566 57.742 56.287 -0.184 0.000 0.928 65 K CB -0.256 32.171 32.500 -0.120 0.000 0.713 65 K HN 0.299 nan 8.250 nan 0.000 0.442 66 I N 0.972 121.427 120.570 -0.192 0.000 2.179 66 I HA -0.288 3.882 4.170 0.000 0.000 0.242 66 I C 2.110 178.068 176.117 -0.265 0.000 1.088 66 I CA 0.908 62.091 61.300 -0.196 0.000 1.357 66 I CB -0.245 37.653 38.000 -0.170 0.000 1.051 66 I HN 0.119 nan 8.210 nan 0.000 0.409 67 I N 0.627 120.993 120.570 -0.341 0.000 2.252 67 I HA -0.204 3.966 4.170 0.000 0.000 0.245 67 I C 2.630 178.406 176.117 -0.569 0.000 1.102 67 I CA 1.478 62.516 61.300 -0.437 0.000 1.385 67 I CB -1.323 36.438 38.000 -0.399 0.000 1.064 67 I HN 0.241 nan 8.210 nan 0.000 0.414 68 R N 0.295 120.359 120.500 -0.726 0.000 2.103 68 R HA -0.207 4.134 4.340 0.000 0.000 0.242 68 R C 2.415 178.493 176.300 -0.371 0.000 1.142 68 R CA 1.586 57.291 56.100 -0.658 0.000 0.960 68 R CB -0.431 29.528 30.300 -0.568 0.000 0.858 68 R HN 0.325 nan 8.270 nan 0.000 0.439 69 R N 0.863 121.192 120.500 -0.286 0.000 2.075 69 R HA -0.109 4.231 4.340 0.000 0.000 0.232 69 R C 2.283 178.487 176.300 -0.159 0.000 1.126 69 R CA 1.362 57.350 56.100 -0.187 0.000 0.963 69 R CB -0.091 30.119 30.300 -0.148 0.000 0.858 69 R HN 0.085 nan 8.270 nan 0.000 0.435 70 R N 0.236 120.629 120.500 -0.178 0.000 2.148 70 R HA -0.031 4.309 4.340 0.000 0.000 0.227 70 R C 1.874 178.110 176.300 -0.107 0.000 1.103 70 R CA 1.004 57.031 56.100 -0.122 0.000 0.983 70 R CB -0.018 30.213 30.300 -0.115 0.000 0.874 70 R HN 0.274 nan 8.270 nan 0.000 0.451 71 L N 0.476 121.600 121.223 -0.166 0.000 2.558 71 L HA 0.065 4.405 4.340 0.000 0.000 0.225 71 L C 0.336 177.146 176.870 -0.099 0.000 1.128 71 L CA 0.307 55.070 54.840 -0.128 0.000 0.868 71 L CB 0.045 41.987 42.059 -0.195 0.000 1.006 71 L HN 0.249 nan 8.230 nan 0.000 0.454 72 Q N 0.521 120.253 119.800 -0.113 0.000 2.468 72 Q HA -0.191 4.149 4.340 0.000 0.000 0.289 72 Q C -0.348 175.601 176.000 -0.086 0.000 1.299 72 Q CA 0.278 56.029 55.803 -0.087 0.000 0.838 72 Q CB -1.908 26.798 28.738 -0.053 0.000 1.195 72 Q HN 0.471 nan 8.270 nan 0.000 0.456 73 L N 0.805 121.954 121.223 -0.124 0.000 2.456 73 L HA 0.138 4.478 4.340 0.000 0.000 0.272 73 L C 1.303 178.123 176.870 -0.083 0.000 1.189 73 L CA -0.096 54.682 54.840 -0.104 0.000 0.846 73 L CB 0.177 42.145 42.059 -0.152 0.000 1.111 73 L HN 0.273 nan 8.230 nan 0.000 0.475 74 N N 1.508 120.176 118.700 -0.053 0.000 2.345 74 N HA -0.070 4.670 4.740 0.000 0.000 0.243 74 N C 0.867 176.346 175.510 -0.052 0.000 1.246 74 N CA 0.534 53.558 53.050 -0.043 0.000 0.863 74 N CB 1.261 39.733 38.487 -0.025 0.000 1.096 74 N HN 0.787 nan 8.380 nan 0.000 0.446 75 A N 3.594 126.386 122.820 -0.046 0.000 2.032 75 A HA -0.190 4.131 4.320 0.000 0.000 0.221 75 A C 1.765 179.325 177.584 -0.040 0.000 1.165 75 A CA 1.454 53.463 52.037 -0.047 0.000 0.645 75 A CB -0.346 18.632 19.000 -0.036 0.000 0.807 75 A HN 0.899 nan 8.150 nan 0.000 0.453 76 N N -1.098 117.585 118.700 -0.028 0.000 2.205 76 N HA 0.004 4.744 4.740 0.000 0.000 0.201 76 N C 0.247 175.751 175.510 -0.011 0.000 1.128 76 N CA -0.058 52.983 53.050 -0.016 0.000 0.867 76 N CB 0.146 38.630 38.487 -0.006 0.000 0.996 76 N HN 0.470 nan 8.380 nan 0.000 0.503 77 Q N 1.813 121.602 119.800 -0.019 0.000 2.286 77 Q HA 0.318 4.658 4.340 0.000 0.000 0.267 77 Q C -0.706 175.286 176.000 -0.013 0.000 1.028 77 Q CA -0.120 55.680 55.803 -0.005 0.000 0.901 77 Q CB 0.965 29.699 28.738 -0.007 0.000 1.183 77 Q HN 0.220 nan 8.270 nan 0.000 0.392 78 A N 4.569 127.392 122.820 0.004 0.000 2.425 78 A HA 0.522 4.842 4.320 0.000 0.000 0.249 78 A C -0.957 176.591 177.584 -0.060 0.000 1.084 78 A CA -0.152 51.850 52.037 -0.057 0.000 0.781 78 A CB 0.014 19.056 19.000 0.070 0.000 1.019 78 A HN 0.775 nan 8.150 nan 0.000 0.490 79 F N 1.993 121.607 119.950 -0.559 0.000 2.605 79 F HA 0.649 5.176 4.527 0.000 0.000 0.320 79 F C -2.010 173.366 175.800 -0.708 0.000 1.159 79 F CA -0.826 56.926 58.000 -0.413 0.000 0.999 79 F CB 1.228 40.061 39.000 -0.277 0.000 1.258 79 F HN 0.452 nan 8.300 nan 0.000 0.464 80 F N 6.361 126.049 119.950 -0.437 0.000 2.556 80 F HA 0.618 5.145 4.527 0.000 0.000 0.314 80 F C -1.049 174.556 175.800 -0.325 0.000 1.106 80 F CA -0.870 57.003 58.000 -0.211 0.000 0.911 80 F CB 2.124 41.156 39.000 0.053 0.000 1.190 80 F HN 0.276 nan 8.300 nan 0.000 0.448 81 L N 4.146 125.376 121.223 0.012 0.000 2.296 81 L HA 0.549 4.889 4.340 0.000 0.000 0.286 81 L C -1.115 175.796 176.870 0.069 0.000 1.023 81 L CA -0.907 53.958 54.840 0.042 0.000 0.812 81 L CB 1.779 43.892 42.059 0.090 0.000 1.223 81 L HN 0.491 nan 8.230 nan 0.000 0.421 82 L N 4.923 126.167 121.223 0.034 0.000 2.313 82 L HA 0.594 4.934 4.340 0.000 0.000 0.283 82 L C -0.697 176.159 176.870 -0.023 0.000 1.013 82 L CA -0.285 54.485 54.840 -0.115 0.000 0.816 82 L CB 1.819 43.632 42.059 -0.411 0.000 1.236 82 L HN 0.234 nan 8.230 nan 0.000 0.419 83 V N 4.913 124.800 119.914 -0.045 0.000 2.483 83 V HA 0.403 4.524 4.120 0.000 0.000 0.295 83 V C 0.467 176.582 176.094 0.034 0.000 1.035 83 V CA -0.660 61.653 62.300 0.021 0.000 0.896 83 V CB 1.325 33.150 31.823 0.003 0.000 0.986 83 V HN 0.932 nan 8.190 nan 0.000 0.447 84 N N 2.991 121.783 118.700 0.153 0.000 2.735 84 N HA -0.212 4.528 4.740 0.000 0.000 0.248 84 N C 1.070 176.745 175.510 0.276 0.000 1.083 84 N CA 1.826 55.005 53.050 0.216 0.000 0.703 84 N CB -1.123 37.492 38.487 0.214 0.000 1.005 84 N HN 1.685 nan 8.380 nan 0.000 0.550 85 G N -1.689 107.215 108.800 0.174 0.000 2.245 85 G HA2 -0.387 3.573 3.960 0.000 0.000 0.264 85 G HA3 -0.387 3.573 3.960 0.000 0.000 0.264 85 G C 0.167 175.145 174.900 0.130 0.000 0.985 85 G CA 1.754 46.928 45.100 0.124 0.000 0.625 85 G HN 1.304 nan 8.290 nan 0.000 0.536 86 H N -2.253 116.767 119.070 -0.085 0.000 4.267 86 H HA 0.709 5.265 4.556 0.000 0.000 0.428 86 H C 0.445 175.703 175.328 -0.118 0.000 1.393 86 H CA 0.005 55.977 56.048 -0.127 0.000 0.918 86 H CB 0.210 29.921 29.762 -0.085 0.000 1.062 86 H HN 1.090 nan 8.280 nan 0.000 0.785 87 S N 0.014 115.435 115.700 -0.465 0.000 3.459 87 S HA -0.166 4.304 4.470 0.000 0.000 0.622 87 S C -0.519 173.946 174.600 -0.225 0.000 0.790 87 S CA 0.487 58.432 58.200 -0.424 0.000 1.329 87 S CB -1.359 61.496 63.200 -0.574 0.000 1.315 87 S HN 0.534 nan 8.310 nan 0.000 0.683 88 M N 5.930 125.433 119.600 -0.160 0.000 2.152 88 M HA 0.311 4.791 4.480 0.000 0.000 0.354 88 M C 0.403 176.671 176.300 -0.054 0.000 1.173 88 M CA -0.647 54.599 55.300 -0.089 0.000 1.110 88 M CB 0.954 33.505 32.600 -0.081 0.000 1.366 88 M HN 0.508 nan 8.290 nan 0.000 0.415 89 V N 0.523 120.414 119.914 -0.038 0.000 3.083 89 V HA 0.447 4.567 4.120 0.000 0.000 0.306 89 V C 0.575 176.672 176.094 0.006 0.000 1.077 89 V CA -0.727 61.559 62.300 -0.023 0.000 1.073 89 V CB 1.111 32.924 31.823 -0.017 0.000 1.081 89 V HN 0.738 nan 8.190 nan 0.000 0.474 90 S N 1.315 117.019 115.700 0.007 0.000 2.549 90 S HA 0.148 4.619 4.470 0.000 0.000 0.286 90 S C 1.317 175.933 174.600 0.026 0.000 1.314 90 S CA -0.037 58.174 58.200 0.019 0.000 1.062 90 S CB 1.224 64.432 63.200 0.014 0.000 0.865 90 S HN 1.494 nan 8.310 nan 0.000 0.498 91 V N 0.978 120.912 119.914 0.033 0.000 2.913 91 V HA -0.100 4.020 4.120 0.000 0.000 0.260 91 V C 1.750 177.857 176.094 0.023 0.000 1.098 91 V CA 1.746 64.066 62.300 0.033 0.000 1.121 91 V CB -1.161 30.685 31.823 0.039 0.000 0.714 91 V HN 0.903 nan 8.190 nan 0.000 0.487 92 S N -0.687 115.026 115.700 0.021 0.000 2.593 92 S HA 0.095 4.565 4.470 0.000 0.000 0.217 92 S C 0.884 175.495 174.600 0.019 0.000 0.966 92 S CA 0.299 58.510 58.200 0.018 0.000 0.914 92 S CB -0.818 62.393 63.200 0.017 0.000 0.776 92 S HN 0.603 nan 8.310 nan 0.000 0.523 93 T N 5.917 120.483 114.554 0.020 0.000 2.834 93 T HA 0.300 4.650 4.350 0.000 0.000 0.298 93 T C -2.560 172.153 174.700 0.023 0.000 0.966 93 T CA -0.937 61.176 62.100 0.022 0.000 1.141 93 T CB 0.757 69.637 68.868 0.021 0.000 0.905 93 T HN 0.282 nan 8.240 nan 0.000 0.535 94 P HA 0.212 nan 4.420 nan 0.000 0.275 94 P C 0.969 178.286 177.300 0.029 0.000 1.228 94 P CA -0.469 62.648 63.100 0.028 0.000 0.786 94 P CB 0.846 32.572 31.700 0.043 0.000 0.927 95 I N 2.024 122.600 120.570 0.010 0.000 2.567 95 I HA -0.261 3.909 4.170 0.000 0.000 0.257 95 I C 2.067 178.222 176.117 0.065 0.000 1.184 95 I CA 1.606 62.919 61.300 0.023 0.000 1.451 95 I CB -0.026 37.964 38.000 -0.018 0.000 1.089 95 I HN 0.377 nan 8.210 nan 0.000 0.441 96 S N -0.273 115.462 115.700 0.058 0.000 2.382 96 S HA -0.277 4.193 4.470 0.000 0.000 0.228 96 S C 1.924 176.604 174.600 0.133 0.000 1.027 96 S CA 1.430 59.692 58.200 0.104 0.000 0.991 96 S CB -0.450 62.798 63.200 0.080 0.000 0.823 96 S HN 0.660 nan 8.310 nan 0.000 0.469 97 E N 0.953 121.206 120.200 0.088 0.000 2.047 97 E HA -0.108 4.242 4.350 0.000 0.000 0.191 97 E C 1.950 178.595 176.600 0.075 0.000 0.987 97 E CA 1.396 57.838 56.400 0.071 0.000 0.799 97 E CB -0.213 29.515 29.700 0.047 0.000 0.752 97 E HN 0.452 nan 8.360 nan 0.000 0.449 98 V N 0.789 120.752 119.914 0.082 0.000 2.332 98 V HA -0.268 3.852 4.120 0.000 0.000 0.248 98 V C 2.208 178.377 176.094 0.125 0.000 1.055 98 V CA 2.056 64.405 62.300 0.081 0.000 1.038 98 V CB -0.843 31.026 31.823 0.077 0.000 0.651 98 V HN 0.408 nan 8.190 nan 0.000 0.450 99 Y N 1.432 121.747 120.300 0.026 0.000 2.128 99 Y HA -0.214 4.336 4.550 0.000 0.000 0.284 99 Y C 2.607 178.531 175.900 0.040 0.000 1.154 99 Y CA 1.953 60.074 58.100 0.035 0.000 1.149 99 Y CB -0.188 38.285 38.460 0.022 0.000 0.976 99 Y HN 0.243 nan 8.280 nan 0.000 0.505 100 E N -0.759 119.450 120.200 0.015 0.000 2.208 100 E HA -0.105 4.245 4.350 0.000 0.000 0.193 100 E C 2.317 178.876 176.600 -0.068 0.000 0.988 100 E CA 1.136 57.490 56.400 -0.078 0.000 0.828 100 E CB -0.208 29.503 29.700 0.019 0.000 0.763 100 E HN 0.391 nan 8.360 nan 0.000 0.478 101 S N 0.330 116.016 115.700 -0.023 0.000 2.439 101 S HA 0.013 4.484 4.470 0.000 0.000 0.224 101 S C 1.199 175.798 174.600 -0.001 0.000 1.029 101 S CA 0.492 58.688 58.200 -0.007 0.000 0.946 101 S CB 0.360 63.564 63.200 0.007 0.000 0.797 101 S HN 0.155 nan 8.310 nan 0.000 0.504 102 E N 0.927 121.125 120.200 -0.004 0.000 2.641 102 E HA 0.080 4.430 4.350 0.000 0.000 0.224 102 E C -0.227 176.408 176.600 0.059 0.000 0.951 102 E CA -0.027 56.396 56.400 0.039 0.000 1.102 102 E CB 0.405 30.125 29.700 0.034 0.000 1.091 102 E HN 0.580 nan 8.360 nan 0.000 0.507 103 K N 1.698 122.069 120.400 -0.049 0.000 2.469 103 K HA 0.074 4.395 4.320 0.000 0.000 0.274 103 K C -0.070 176.585 176.600 0.093 0.000 0.983 103 K CA -0.067 56.194 56.287 -0.043 0.000 0.974 103 K CB 0.862 33.085 32.500 -0.462 0.000 0.913 103 K HN -0.287 nan 8.250 nan 0.000 0.493 104 D N 0.944 121.495 120.400 0.252 0.000 2.361 104 D HA -0.048 4.592 4.640 0.000 0.000 0.239 104 D C 0.851 177.292 176.300 0.235 0.000 1.200 104 D CA -0.180 53.997 54.000 0.295 0.000 0.915 104 D CB 0.796 41.915 40.800 0.532 0.000 1.170 104 D HN 0.526 nan 8.370 nan 0.000 0.444 105 E N 0.838 121.188 120.200 0.249 0.000 2.209 105 E HA -0.174 4.176 4.350 0.000 0.000 0.196 105 E C 1.190 178.000 176.600 0.351 0.000 0.993 105 E CA 0.887 57.459 56.400 0.287 0.000 0.819 105 E CB -0.260 29.617 29.700 0.295 0.000 0.745 105 E HN 0.612 nan 8.360 nan 0.000 0.477 106 D N -0.973 119.644 120.400 0.361 0.000 2.355 106 D HA 0.005 4.645 4.640 0.000 0.000 0.218 106 D C 1.382 177.737 176.300 0.092 0.000 1.004 106 D CA 0.980 55.025 54.000 0.076 0.000 0.880 106 D CB 0.033 40.889 40.800 0.094 0.000 0.911 106 D HN 0.185 nan 8.370 nan 0.000 0.528 107 G N -0.938 107.957 108.800 0.159 0.000 2.213 107 G HA2 -0.234 3.726 3.960 0.000 0.000 0.236 107 G HA3 -0.234 3.726 3.960 0.000 0.000 0.236 107 G C 0.020 175.003 174.900 0.138 0.000 0.991 107 G CA -0.082 45.068 45.100 0.083 0.000 0.629 107 G HN 0.287 nan 8.290 nan 0.000 0.517 108 F N 0.091 120.167 119.950 0.210 0.000 2.382 108 F HA 0.674 5.202 4.527 0.000 0.000 0.331 108 F C 0.621 176.517 175.800 0.161 0.000 1.121 108 F CA -0.742 57.315 58.000 0.096 0.000 1.183 108 F CB 1.180 40.049 39.000 -0.220 0.000 1.207 108 F HN 0.095 nan 8.300 nan 0.000 0.555 109 L N 3.812 125.240 121.223 0.341 0.000 2.272 109 L HA 0.386 4.726 4.340 0.000 0.000 0.289 109 L C -1.504 175.423 176.870 0.095 0.000 1.032 109 L CA -0.556 54.456 54.840 0.288 0.000 0.810 109 L CB 0.027 42.286 42.059 0.333 0.000 1.205 109 L HN 0.376 nan 8.230 nan 0.000 0.422 110 Y N 5.729 126.150 120.300 0.202 0.000 2.342 110 Y HA 0.675 5.225 4.550 0.000 0.000 0.334 110 Y C 0.106 176.083 175.900 0.128 0.000 1.067 110 Y CA -0.446 57.745 58.100 0.152 0.000 1.128 110 Y CB 1.652 40.200 38.460 0.147 0.000 1.200 110 Y HN 0.471 nan 8.280 nan 0.000 0.464 111 M N 4.493 124.245 119.600 0.254 0.000 2.446 111 M HA 0.635 5.115 4.480 0.000 0.000 0.294 111 M C -1.304 175.130 176.300 0.222 0.000 1.158 111 M CA -1.182 54.241 55.300 0.204 0.000 0.899 111 M CB 2.414 35.112 32.600 0.164 0.000 1.687 111 M HN 0.406 nan 8.290 nan 0.000 0.455 112 V N -0.010 120.026 119.914 0.203 0.000 2.864 112 V HA 0.811 4.932 4.120 0.000 0.000 0.314 112 V C -1.461 174.772 176.094 0.232 0.000 1.073 112 V CA -0.666 61.754 62.300 0.200 0.000 0.956 112 V CB 1.708 33.692 31.823 0.268 0.000 1.023 112 V HN 0.851 nan 8.190 nan 0.000 0.435 113 Y N 1.504 121.881 120.300 0.128 0.000 2.524 113 Y HA 1.031 5.582 4.550 0.000 0.000 0.344 113 Y C -0.251 175.595 175.900 -0.091 0.000 1.012 113 Y CA -0.730 57.313 58.100 -0.095 0.000 1.068 113 Y CB 1.697 39.920 38.460 -0.395 0.000 1.249 113 Y HN 1.231 nan 8.280 nan 0.000 0.468 114 A N 1.171 123.931 122.820 -0.101 0.000 2.599 114 A HA 0.754 5.074 4.320 0.000 0.000 0.290 114 A C -0.705 176.797 177.584 -0.136 0.000 1.101 114 A CA -0.374 51.482 52.037 -0.302 0.000 0.674 114 A CB 0.773 19.086 19.000 -1.144 0.000 1.277 114 A HN 1.250 nan 8.150 nan 0.000 0.419 115 S N -0.576 115.078 115.700 -0.075 0.000 2.566 115 S HA 0.341 4.811 4.470 0.000 0.000 0.277 115 S C 1.211 175.908 174.600 0.163 0.000 1.150 115 S CA 0.457 58.706 58.200 0.081 0.000 1.032 115 S CB 0.218 63.457 63.200 0.065 0.000 1.157 115 S HN 0.920 nan 8.310 nan 0.000 0.507 116 Q N 0.441 120.363 119.800 0.204 0.000 2.061 116 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 116 Q C 1.662 177.681 176.000 0.031 0.000 0.984 116 Q CA 1.981 57.910 55.803 0.210 0.000 0.846 116 Q CB -0.181 28.654 28.738 0.162 0.000 0.902 116 Q HN 0.819 nan 8.270 nan 0.000 0.421 117 E N -1.393 118.806 120.200 -0.001 0.000 2.431 117 E HA 0.021 4.371 4.350 0.000 0.000 0.200 117 E C 1.782 178.353 176.600 -0.048 0.000 0.995 117 E CA 0.623 57.012 56.400 -0.019 0.000 0.915 117 E CB 0.525 30.226 29.700 0.002 0.000 0.930 117 E HN 0.319 nan 8.360 nan 0.000 0.496 118 T N 1.215 115.699 114.554 -0.117 0.000 2.684 118 T HA -0.152 4.198 4.350 0.000 0.000 0.267 118 T C 1.411 176.043 174.700 -0.114 0.000 1.036 118 T CA 1.221 63.236 62.100 -0.141 0.000 1.148 118 T CB -0.269 68.455 68.868 -0.240 0.000 0.863 118 T HN 0.068 nan 8.240 nan 0.000 0.436 119 F N 1.549 121.426 119.950 -0.122 0.000 2.163 119 F HA 0.181 4.708 4.527 0.000 0.000 0.297 119 F C 2.757 178.493 175.800 -0.107 0.000 1.094 119 F CA 0.419 58.294 58.000 -0.207 0.000 1.290 119 F CB -1.378 37.448 39.000 -0.291 0.000 1.017 119 F HN 0.229 nan 8.300 nan 0.000 0.483 120 G N -0.394 108.460 108.800 0.089 0.000 2.432 120 G HA2 -0.258 3.702 3.960 0.000 0.000 0.219 120 G HA3 -0.258 3.702 3.960 0.000 0.000 0.219 120 G C 1.701 176.624 174.900 0.038 0.000 1.135 120 G CA 0.672 45.794 45.100 0.036 0.000 0.767 120 G HN 0.258 nan 8.290 nan 0.000 0.550 121 M N 0.066 119.693 119.600 0.045 0.000 2.337 121 M HA -0.012 4.468 4.480 0.000 0.000 0.261 121 M C 1.155 177.488 176.300 0.056 0.000 1.067 121 M CA 0.797 56.124 55.300 0.046 0.000 1.074 121 M CB -0.145 32.485 32.600 0.049 0.000 1.395 121 M HN 0.006 nan 8.290 nan 0.000 0.431 122 K N 0.000 120.446 120.400 0.076 0.000 2.780 122 K HA 0.000 4.320 4.320 0.000 0.000 0.191 122 K CA 0.000 56.331 56.287 0.074 0.000 0.838 122 K CB 0.000 32.564 32.500 0.107 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543