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 1l2w_1_B DATA FIRST_RESID 2 DATA SEQUENCE YSFEQAITQL FQQLSLSIPD TIEPVIGVKV GEFACHITEH PVGQILMFTL DATA SEQUENCE PSLDNNDEKE TLLSHNIFSQ DILKPILSWD EVGGHPVLWN RQPLNSLDNN DATA SEQUENCE SLYTQLEMLV QGAERLQ 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.925 175.900 0.041 0.000 1.272 2 Y CA 0.000 58.115 58.100 0.025 0.000 1.940 2 Y CB 0.000 38.475 38.460 0.025 0.000 1.050 3 S N 1.509 117.323 115.700 0.189 0.000 2.718 3 S HA 0.494 4.964 4.470 0.001 0.000 0.300 3 S C 0.461 175.187 174.600 0.210 0.000 1.117 3 S CA -0.666 57.634 58.200 0.166 0.000 1.002 3 S CB 1.240 64.503 63.200 0.105 0.000 1.092 3 S HN 0.640 nan 8.310 nan 0.000 0.542 4 F N 1.755 121.744 119.950 0.066 0.000 2.095 4 F HA -0.073 4.452 4.527 -0.003 0.000 0.298 4 F C 2.068 177.887 175.800 0.033 0.000 1.104 4 F CA 2.206 60.236 58.000 0.049 0.000 1.232 4 F CB -0.694 38.325 39.000 0.031 0.000 0.987 4 F HN 0.714 nan 8.300 nan 0.000 0.475 5 E N 0.228 120.446 120.200 0.030 0.000 2.085 5 E HA -0.249 4.102 4.350 0.001 0.000 0.194 5 E C 2.178 178.705 176.600 -0.121 0.000 0.994 5 E CA 1.885 58.225 56.400 -0.100 0.000 0.801 5 E CB -0.429 29.274 29.700 0.005 0.000 0.743 5 E HN 0.611 nan 8.360 nan 0.000 0.453 6 Q N -0.363 119.426 119.800 -0.018 0.000 2.172 6 Q HA 0.030 4.371 4.340 0.001 0.000 0.200 6 Q C 2.193 178.257 176.000 0.107 0.000 0.964 6 Q CA 1.101 56.920 55.803 0.028 0.000 0.855 6 Q CB -0.096 28.658 28.738 0.027 0.000 0.918 6 Q HN 0.292 nan 8.270 nan 0.000 0.444 7 A N 1.339 124.225 122.820 0.111 0.000 1.873 7 A HA -0.161 4.160 4.320 0.001 0.000 0.215 7 A C 2.043 179.561 177.584 -0.110 0.000 1.186 7 A CA 1.034 53.086 52.037 0.026 0.000 0.616 7 A CB -0.451 18.506 19.000 -0.072 0.000 0.823 7 A HN 0.212 nan 8.150 nan 0.000 0.442 8 I N 0.274 120.656 120.570 -0.314 0.000 2.163 8 I HA -0.199 3.971 4.170 0.001 0.000 0.243 8 I C 2.552 178.504 176.117 -0.274 0.000 1.085 8 I CA 2.117 63.185 61.300 -0.387 0.000 1.347 8 I CB -1.960 35.612 38.000 -0.714 0.000 1.044 8 I HN 0.256 nan 8.210 nan 0.000 0.408 9 T N 0.302 114.712 114.554 -0.240 0.000 2.720 9 T HA -0.270 4.081 4.350 0.001 0.000 0.268 9 T C 1.886 176.594 174.700 0.013 0.000 1.037 9 T CA 1.613 63.630 62.100 -0.139 0.000 1.144 9 T CB -0.250 68.561 68.868 -0.096 0.000 0.864 9 T HN 0.387 nan 8.240 nan 0.000 0.444 10 Q N -0.036 119.792 119.800 0.046 0.000 2.079 10 Q HA -0.090 4.251 4.340 0.001 0.000 0.200 10 Q C 2.312 178.389 176.000 0.128 0.000 0.974 10 Q CA 1.020 56.882 55.803 0.098 0.000 0.840 10 Q CB -0.216 28.609 28.738 0.145 0.000 0.898 10 Q HN 0.395 nan 8.270 nan 0.000 0.430 11 L N 0.036 121.340 121.223 0.135 0.000 1.989 11 L HA -0.160 4.180 4.340 0.001 0.000 0.211 11 L C 1.902 178.933 176.870 0.268 0.000 1.071 11 L CA 1.802 56.758 54.840 0.194 0.000 0.749 11 L CB -0.813 41.352 42.059 0.177 0.000 0.890 11 L HN 0.197 nan 8.230 nan 0.000 0.431 12 F N 0.287 120.230 119.950 -0.012 0.000 2.161 12 F HA -0.244 4.282 4.527 -0.002 0.000 0.300 12 F C 2.663 178.469 175.800 0.011 0.000 1.089 12 F CA 1.697 59.690 58.000 -0.012 0.000 1.282 12 F CB -0.940 38.044 39.000 -0.027 0.000 1.010 12 F HN 0.294 nan 8.300 nan 0.000 0.485 13 Q N -0.589 119.337 119.800 0.211 0.000 2.167 13 Q HA -0.215 4.126 4.340 0.001 0.000 0.202 13 Q C 2.086 178.144 176.000 0.097 0.000 0.970 13 Q CA 1.405 57.282 55.803 0.122 0.000 0.855 13 Q CB -0.312 28.482 28.738 0.093 0.000 0.911 13 Q HN 0.543 nan 8.270 nan 0.000 0.438 14 Q N 0.056 119.930 119.800 0.124 0.000 2.230 14 Q HA -0.023 4.318 4.340 0.001 0.000 0.202 14 Q C 1.522 177.618 176.000 0.161 0.000 0.963 14 Q CA 0.674 56.557 55.803 0.133 0.000 0.866 14 Q CB 0.227 29.078 28.738 0.189 0.000 0.931 14 Q HN 0.356 nan 8.270 nan 0.000 0.452 15 L N -0.180 121.109 121.223 0.109 0.000 2.592 15 L HA 0.129 4.470 4.340 0.001 0.000 0.227 15 L C 0.184 177.039 176.870 -0.024 0.000 1.127 15 L CA -0.200 54.652 54.840 0.020 0.000 0.884 15 L CB 0.254 42.242 42.059 -0.118 0.000 1.065 15 L HN 0.015 nan 8.230 nan 0.000 0.457 16 S N 0.759 116.465 115.700 0.010 0.000 3.641 16 S HA -0.146 4.325 4.470 0.001 0.000 0.346 16 S C 0.127 174.709 174.600 -0.030 0.000 1.074 16 S CA 0.456 58.656 58.200 0.001 0.000 1.026 16 S CB -1.626 61.574 63.200 -0.001 0.000 0.908 16 S HN 0.291 nan 8.310 nan 0.000 0.479 17 L N 1.667 122.860 121.223 -0.049 0.000 2.322 17 L HA 0.497 4.838 4.340 0.001 0.000 0.279 17 L C 0.948 177.858 176.870 0.065 0.000 1.036 17 L CA -0.659 54.126 54.840 -0.091 0.000 0.807 17 L CB 1.568 43.376 42.059 -0.419 0.000 1.226 17 L HN 0.408 nan 8.230 nan 0.000 0.433 18 S N 2.477 118.216 115.700 0.066 0.000 2.537 18 S HA 0.302 4.772 4.470 0.001 0.000 0.286 18 S C -0.195 174.533 174.600 0.212 0.000 1.299 18 S CA -0.589 57.674 58.200 0.105 0.000 1.067 18 S CB 0.146 63.386 63.200 0.066 0.000 0.864 18 S HN 0.397 nan 8.310 nan 0.000 0.494 19 I N 3.932 124.596 120.570 0.156 0.000 2.396 19 I HA 0.224 4.394 4.170 0.001 0.000 0.289 19 I C -1.891 174.258 176.117 0.054 0.000 1.056 19 I CA -2.038 59.333 61.300 0.117 0.000 1.365 19 I CB 0.131 38.157 38.000 0.044 0.000 1.407 19 I HN 0.470 nan 8.210 nan 0.000 0.509 20 P HA -0.047 nan 4.420 nan 0.000 0.266 20 P C 0.581 177.872 177.300 -0.016 0.000 1.195 20 P CA -0.083 63.020 63.100 0.006 0.000 0.768 20 P CB 0.625 32.306 31.700 -0.032 0.000 0.838 21 D N 1.095 121.496 120.400 0.001 0.000 2.149 21 D HA -0.090 4.550 4.640 0.001 0.000 0.198 21 D C -0.182 176.112 176.300 -0.011 0.000 0.990 21 D CA 1.350 55.348 54.000 -0.002 0.000 0.839 21 D CB 0.348 41.151 40.800 0.005 0.000 0.948 21 D HN 0.304 nan 8.370 nan 0.000 0.460 22 T N 0.593 115.142 114.554 -0.010 0.000 2.841 22 T HA 0.433 4.783 4.350 0.001 0.000 0.285 22 T C 0.071 174.760 174.700 -0.019 0.000 0.991 22 T CA -0.550 61.545 62.100 -0.009 0.000 0.966 22 T CB 1.997 70.868 68.868 0.005 0.000 0.962 22 T HN -0.075 nan 8.240 nan 0.000 0.438 23 I N 4.006 124.559 120.570 -0.029 0.000 2.294 23 I HA 0.153 4.324 4.170 0.001 0.000 0.295 23 I C 0.719 176.869 176.117 0.055 0.000 1.098 23 I CA -0.642 60.635 61.300 -0.039 0.000 1.277 23 I CB 0.400 38.344 38.000 -0.095 0.000 1.434 23 I HN 0.454 nan 8.210 nan 0.000 0.498 24 E N 8.618 128.858 120.200 0.067 0.000 2.408 24 E HA 0.054 4.405 4.350 0.001 0.000 0.259 24 E C -1.357 175.348 176.600 0.174 0.000 1.110 24 E CA -1.681 54.775 56.400 0.093 0.000 0.929 24 E CB 0.190 29.934 29.700 0.073 0.000 0.971 24 E HN 0.375 nan 8.360 nan 0.000 0.438 25 P HA -0.074 nan 4.420 nan 0.000 0.222 25 P C 0.205 177.478 177.300 -0.045 0.000 1.147 25 P CA 0.805 63.884 63.100 -0.035 0.000 0.790 25 P CB 0.435 32.089 31.700 -0.078 0.000 0.780 26 V N 2.060 122.025 119.914 0.084 0.000 2.409 26 V HA 0.243 4.364 4.120 0.001 0.000 0.290 26 V C 0.141 176.340 176.094 0.175 0.000 1.017 26 V CA -0.763 61.614 62.300 0.127 0.000 0.841 26 V CB 1.957 33.840 31.823 0.100 0.000 1.003 26 V HN -0.122 nan 8.190 nan 0.000 0.426 27 I N 3.686 124.391 120.570 0.225 0.000 2.428 27 I HA 0.623 4.793 4.170 0.001 0.000 0.296 27 I C 0.822 176.994 176.117 0.092 0.000 0.985 27 I CA -0.034 61.369 61.300 0.171 0.000 1.260 27 I CB 1.708 39.808 38.000 0.168 0.000 1.389 27 I HN 0.672 nan 8.210 nan 0.000 0.484 28 G N 5.119 113.953 108.800 0.057 0.000 2.478 28 G HA2 0.605 4.565 3.960 0.001 0.000 0.317 28 G HA3 0.605 4.565 3.960 0.001 0.000 0.317 28 G C -1.142 173.695 174.900 -0.105 0.000 1.259 28 G CA -0.268 44.755 45.100 -0.129 0.000 0.933 28 G HN 0.335 nan 8.290 nan 0.000 0.478 29 V N 1.643 121.435 119.914 -0.203 0.000 2.735 29 V HA 0.568 4.689 4.120 0.001 0.000 0.310 29 V C -0.411 175.566 176.094 -0.194 0.000 1.061 29 V CA -1.091 61.093 62.300 -0.194 0.000 0.913 29 V CB 2.193 33.895 31.823 -0.201 0.000 1.005 29 V HN 0.727 nan 8.190 nan 0.000 0.428 30 K N 3.022 123.326 120.400 -0.160 0.000 2.339 30 K HA 0.654 4.975 4.320 0.001 0.000 0.264 30 K C -1.411 175.136 176.600 -0.087 0.000 0.986 30 K CA -0.271 55.949 56.287 -0.111 0.000 0.866 30 K CB 1.445 33.887 32.500 -0.096 0.000 1.103 30 K HN 0.434 nan 8.250 nan 0.000 0.441 31 V N 5.247 125.141 119.914 -0.033 0.000 2.326 31 V HA 0.577 4.697 4.120 0.001 0.000 0.281 31 V C 0.973 177.114 176.094 0.079 0.000 1.015 31 V CA 0.087 62.385 62.300 -0.004 0.000 0.823 31 V CB 0.265 32.078 31.823 -0.016 0.000 1.009 31 V HN 1.051 nan 8.190 nan 0.000 0.436 32 G N 5.323 114.136 108.800 0.021 0.000 2.596 32 G HA2 -0.328 3.633 3.960 0.001 0.000 0.304 32 G HA3 -0.328 3.633 3.960 0.001 0.000 0.304 32 G C 0.799 175.651 174.900 -0.080 0.000 1.189 32 G CA 0.807 45.911 45.100 0.006 0.000 0.986 32 G HN 0.966 nan 8.290 nan 0.000 0.548 33 E N 0.116 120.172 120.200 -0.240 0.000 2.474 33 E HA 0.343 4.694 4.350 0.001 0.000 0.194 33 E C 0.184 176.473 176.600 -0.519 0.000 1.041 33 E CA -0.077 56.059 56.400 -0.439 0.000 0.874 33 E CB 0.054 29.385 29.700 -0.614 0.000 0.914 33 E HN 0.385 nan 8.360 nan 0.000 0.498 34 F N 1.862 121.786 119.950 -0.044 0.000 2.405 34 F HA 0.483 5.015 4.527 0.008 0.000 0.355 34 F C 0.257 176.013 175.800 -0.074 0.000 1.121 34 F CA -1.208 56.766 58.000 -0.043 0.000 1.112 34 F CB 1.449 40.427 39.000 -0.037 0.000 1.126 34 F HN -0.074 nan 8.300 nan 0.000 0.481 35 A N 3.516 126.383 122.820 0.080 0.000 2.279 35 A HA 0.543 4.864 4.320 0.001 0.000 0.306 35 A C -0.500 177.002 177.584 -0.137 0.000 1.300 35 A CA -0.495 51.508 52.037 -0.058 0.000 0.925 35 A CB -0.507 18.475 19.000 -0.030 0.000 1.152 35 A HN 0.895 nan 8.150 nan 0.000 0.544 36 C N 1.897 121.040 119.300 -0.262 0.000 2.364 36 C HA 0.730 5.191 4.460 0.001 0.000 0.356 36 C C 0.044 174.646 174.990 -0.647 0.000 1.201 36 C CA -0.426 58.419 59.018 -0.289 0.000 2.227 36 C CB 0.206 27.854 27.740 -0.154 0.000 2.387 36 C HN 0.920 nan 8.230 nan 0.000 0.546 37 H N 0.629 119.441 119.070 -0.431 0.000 2.589 37 H HA 0.703 5.258 4.556 -0.002 0.000 0.351 37 H C -0.723 174.341 175.328 -0.439 0.000 1.074 37 H CA -0.348 55.381 56.048 -0.532 0.000 1.203 37 H CB 0.824 30.005 29.762 -0.969 0.000 1.558 37 H HN 0.464 nan 8.280 nan 0.000 0.522 38 I N 1.812 122.360 120.570 -0.036 0.000 2.474 38 I HA 0.586 4.757 4.170 0.001 0.000 0.294 38 I C 0.001 176.282 176.117 0.274 0.000 1.005 38 I CA -0.463 60.911 61.300 0.124 0.000 1.113 38 I CB 2.218 40.315 38.000 0.163 0.000 1.289 38 I HN 0.541 nan 8.210 nan 0.000 0.436 39 T N 3.265 117.982 114.554 0.271 0.000 2.749 39 T HA 0.204 4.555 4.350 0.001 0.000 0.310 39 T C -1.758 172.921 174.700 -0.035 0.000 1.496 39 T CA -0.609 61.518 62.100 0.044 0.000 1.006 39 T CB 1.873 70.760 68.868 0.032 0.000 1.457 39 T HN 0.705 nan 8.240 nan 0.000 0.497 40 E N 1.801 121.779 120.200 -0.371 0.000 2.055 40 E HA 0.443 4.794 4.350 0.001 0.000 0.274 40 E C -1.427 175.168 176.600 -0.009 0.000 0.949 40 E CA -0.426 55.876 56.400 -0.163 0.000 0.775 40 E CB 0.236 29.765 29.700 -0.285 0.000 1.097 40 E HN 0.617 nan 8.360 nan 0.000 0.404 41 H N 5.265 124.299 119.070 -0.060 0.000 3.188 41 H HA 0.286 4.844 4.556 0.003 0.000 0.325 41 H C -2.760 172.538 175.328 -0.051 0.000 1.033 41 H CA -1.383 54.627 56.048 -0.064 0.000 1.443 41 H CB 1.243 30.960 29.762 -0.074 0.000 1.968 41 H HN 0.353 nan 8.280 nan 0.000 0.449 42 P HA 0.090 nan 4.420 nan 0.000 0.302 42 P C -0.395 176.854 177.300 -0.084 0.000 1.301 42 P CA -0.570 62.358 63.100 -0.287 0.000 0.745 42 P CB 0.983 32.525 31.700 -0.264 0.000 1.331 43 V N -0.246 119.642 119.914 -0.044 0.000 2.599 43 V HA 0.298 4.419 4.120 0.001 0.000 0.300 43 V C 1.703 177.794 176.094 -0.005 0.000 1.034 43 V CA 1.750 64.040 62.300 -0.015 0.000 1.115 43 V CB -0.599 31.219 31.823 -0.007 0.000 0.934 43 V HN 1.096 nan 8.190 nan 0.000 0.485 44 G N 3.588 112.399 108.800 0.019 0.000 2.175 44 G HA2 -0.158 3.803 3.960 0.001 0.000 0.244 44 G HA3 -0.158 3.803 3.960 0.001 0.000 0.244 44 G C 0.006 174.931 174.900 0.042 0.000 0.982 44 G CA -0.205 44.916 45.100 0.035 0.000 0.641 44 G HN 0.595 nan 8.290 nan 0.000 0.527 45 Q N 0.171 119.993 119.800 0.036 0.000 2.337 45 Q HA 0.557 4.898 4.340 0.001 0.000 0.270 45 Q C -0.331 175.723 176.000 0.090 0.000 1.043 45 Q CA -0.721 55.112 55.803 0.051 0.000 0.794 45 Q CB 2.074 30.820 28.738 0.014 0.000 1.281 45 Q HN 0.269 nan 8.270 nan 0.000 0.446 46 I N 3.646 124.290 120.570 0.123 0.000 2.301 46 I HA 0.217 4.388 4.170 0.001 0.000 0.292 46 I C -0.005 176.220 176.117 0.181 0.000 1.046 46 I CA -0.660 60.744 61.300 0.174 0.000 1.282 46 I CB 0.432 38.531 38.000 0.166 0.000 1.409 46 I HN 0.441 nan 8.210 nan 0.000 0.484 47 L N 8.389 129.734 121.223 0.204 0.000 2.295 47 L HA 0.596 4.937 4.340 0.001 0.000 0.285 47 L C -0.571 176.465 176.870 0.275 0.000 1.035 47 L CA 0.015 55.007 54.840 0.253 0.000 0.806 47 L CB 1.237 43.441 42.059 0.241 0.000 1.214 47 L HN 0.484 nan 8.230 nan 0.000 0.426 48 M N 5.935 125.715 119.600 0.301 0.000 2.464 48 M HA 0.575 5.056 4.480 0.001 0.000 0.308 48 M C -1.396 175.111 176.300 0.346 0.000 1.127 48 M CA -0.553 54.867 55.300 0.200 0.000 0.913 48 M CB 2.083 34.754 32.600 0.120 0.000 1.689 48 M HN 0.631 nan 8.290 nan 0.000 0.445 49 F N -0.717 119.362 119.950 0.215 0.000 2.693 49 F HA 0.905 5.427 4.527 -0.008 0.000 0.309 49 F C -1.089 174.846 175.800 0.226 0.000 1.129 49 F CA -0.759 57.378 58.000 0.228 0.000 0.948 49 F CB 1.705 40.828 39.000 0.205 0.000 1.315 49 F HN 0.520 nan 8.300 nan 0.000 0.447 50 T N 1.361 116.186 114.554 0.451 0.000 2.821 50 T HA 0.644 4.995 4.350 0.001 0.000 0.306 50 T C -2.239 172.636 174.700 0.292 0.000 1.313 50 T CA -0.559 61.747 62.100 0.342 0.000 1.012 50 T CB 1.428 70.414 68.868 0.196 0.000 1.298 50 T HN 0.700 nan 8.240 nan 0.000 0.502 51 L N 5.234 126.591 121.223 0.223 0.000 2.272 51 L HA 0.495 4.836 4.340 0.001 0.000 0.284 51 L C -1.689 175.264 176.870 0.138 0.000 1.045 51 L CA -1.527 53.383 54.840 0.118 0.000 0.842 51 L CB 0.897 42.960 42.059 0.006 0.000 1.224 51 L HN 0.505 nan 8.230 nan 0.000 0.430 52 P HA 0.343 nan 4.420 nan 0.000 0.282 52 P C -0.846 176.532 177.300 0.131 0.000 1.287 52 P CA -0.607 62.602 63.100 0.182 0.000 0.792 52 P CB 1.153 32.929 31.700 0.127 0.000 1.163 53 S N -0.049 115.735 115.700 0.140 0.000 2.498 53 S HA 0.407 4.877 4.470 0.001 0.000 0.324 53 S C 0.293 174.958 174.600 0.108 0.000 1.071 53 S CA -0.583 57.682 58.200 0.107 0.000 1.113 53 S CB 0.013 63.261 63.200 0.080 0.000 0.976 53 S HN 0.244 nan 8.310 nan 0.000 0.462 54 L N 2.291 123.590 121.223 0.125 0.000 2.439 54 L HA 0.463 4.803 4.340 0.001 0.000 0.259 54 L C 0.410 177.343 176.870 0.106 0.000 1.129 54 L CA -0.664 54.251 54.840 0.124 0.000 0.803 54 L CB 0.572 42.740 42.059 0.182 0.000 1.161 54 L HN 0.506 nan 8.230 nan 0.000 0.462 55 D N 0.632 121.087 120.400 0.092 0.000 2.193 55 D HA 0.088 4.729 4.640 0.001 0.000 0.244 55 D C 0.471 176.812 176.300 0.069 0.000 1.064 55 D CA -0.353 53.692 54.000 0.075 0.000 0.845 55 D CB 1.341 42.181 40.800 0.068 0.000 1.148 55 D HN 0.407 nan 8.370 nan 0.000 0.464 56 N N 3.209 121.943 118.700 0.058 0.000 2.069 56 N HA -0.169 4.572 4.740 0.001 0.000 0.191 56 N C 1.167 176.697 175.510 0.033 0.000 1.031 56 N CA 1.014 54.090 53.050 0.043 0.000 0.852 56 N CB -0.178 38.330 38.487 0.035 0.000 1.018 56 N HN 0.599 nan 8.380 nan 0.000 0.423 57 N N 0.777 119.496 118.700 0.033 0.000 2.132 57 N HA -0.119 4.622 4.740 0.001 0.000 0.191 57 N C -0.323 175.204 175.510 0.028 0.000 1.015 57 N CA 0.608 53.673 53.050 0.027 0.000 0.864 57 N CB -0.152 38.352 38.487 0.028 0.000 1.006 57 N HN 0.272 nan 8.380 nan 0.000 0.430 58 D N 1.891 122.316 120.400 0.042 0.000 2.434 58 D HA 0.051 4.691 4.640 0.001 0.000 0.252 58 D C 0.184 176.503 176.300 0.031 0.000 1.185 58 D CA 0.779 54.809 54.000 0.048 0.000 0.886 58 D CB 0.647 41.498 40.800 0.085 0.000 1.148 58 D HN 0.249 nan 8.370 nan 0.000 0.483 59 E N 1.019 121.229 120.200 0.017 0.000 2.322 59 E HA 0.079 4.430 4.350 0.001 0.000 0.257 59 E C 1.494 178.096 176.600 0.003 0.000 1.155 59 E CA -0.734 55.667 56.400 0.002 0.000 0.936 59 E CB 1.123 30.819 29.700 -0.006 0.000 1.130 59 E HN 0.333 nan 8.360 nan 0.000 0.465 60 K N 0.591 120.985 120.400 -0.011 0.000 2.074 60 K HA -0.253 4.067 4.320 0.001 0.000 0.209 60 K C 1.379 177.975 176.600 -0.005 0.000 1.048 60 K CA 1.761 58.042 56.287 -0.011 0.000 0.926 60 K CB -0.103 32.383 32.500 -0.024 0.000 0.713 60 K HN 0.251 nan 8.250 nan 0.000 0.444 61 E N 0.880 121.071 120.200 -0.016 0.000 2.077 61 E HA -0.115 4.236 4.350 0.001 0.000 0.193 61 E C 2.129 178.705 176.600 -0.041 0.000 0.989 61 E CA 2.025 58.409 56.400 -0.028 0.000 0.800 61 E CB -0.598 29.084 29.700 -0.031 0.000 0.746 61 E HN 0.398 nan 8.360 nan 0.000 0.452 62 T N 0.804 115.339 114.554 -0.032 0.000 2.821 62 T HA -0.045 4.305 4.350 0.001 0.000 0.267 62 T C 1.832 176.515 174.700 -0.029 0.000 1.046 62 T CA 0.778 62.846 62.100 -0.053 0.000 1.139 62 T CB -0.180 68.682 68.868 -0.009 0.000 0.871 62 T HN 0.051 nan 8.240 nan 0.000 0.454 63 L N 0.325 121.588 121.223 0.067 0.000 2.056 63 L HA 0.038 4.379 4.340 0.001 0.000 0.207 63 L C 2.389 179.348 176.870 0.148 0.000 1.078 63 L CA 1.033 55.985 54.840 0.186 0.000 0.749 63 L CB -0.505 41.632 42.059 0.129 0.000 0.901 63 L HN 0.246 nan 8.230 nan 0.000 0.433 64 L N -1.013 120.238 121.223 0.047 0.000 2.201 64 L HA -0.132 4.209 4.340 0.001 0.000 0.212 64 L C 2.600 179.452 176.870 -0.030 0.000 1.105 64 L CA 0.553 55.406 54.840 0.021 0.000 0.775 64 L CB -0.373 41.688 42.059 0.003 0.000 0.913 64 L HN 0.185 nan 8.230 nan 0.000 0.440 65 S N -1.342 114.294 115.700 -0.107 0.000 2.419 65 S HA -0.166 4.305 4.470 0.001 0.000 0.235 65 S C 1.755 176.231 174.600 -0.207 0.000 1.019 65 S CA 0.794 58.882 58.200 -0.188 0.000 0.982 65 S CB -0.396 62.649 63.200 -0.259 0.000 0.789 65 S HN 0.483 nan 8.310 nan 0.000 0.490 66 H N 1.288 120.331 119.070 -0.045 0.000 2.491 66 H HA 0.092 4.645 4.556 -0.006 0.000 0.290 66 H C 1.266 176.551 175.328 -0.071 0.000 1.050 66 H CA 0.803 56.820 56.048 -0.052 0.000 1.309 66 H CB -0.301 29.439 29.762 -0.036 0.000 1.392 66 H HN 0.541 nan 8.280 nan 0.000 0.554 67 N N 0.393 119.110 118.700 0.028 0.000 2.336 67 N HA 0.023 4.764 4.740 0.001 0.000 0.189 67 N C 0.381 175.860 175.510 -0.051 0.000 1.113 67 N CA -0.341 52.697 53.050 -0.019 0.000 0.858 67 N CB 0.500 38.984 38.487 -0.004 0.000 0.970 67 N HN 0.062 nan 8.380 nan 0.000 0.471 68 I N 2.037 122.541 120.570 -0.111 0.000 2.692 68 I HA -0.013 4.158 4.170 0.001 0.000 0.284 68 I C 0.065 176.055 176.117 -0.212 0.000 1.159 68 I CA -0.675 60.478 61.300 -0.244 0.000 1.423 68 I CB 0.065 37.865 38.000 -0.333 0.000 1.380 68 I HN -0.031 nan 8.210 nan 0.000 0.580 69 F N 5.715 125.651 119.950 -0.023 0.000 2.444 69 F HA 0.638 5.144 4.527 -0.036 0.000 0.331 69 F C 0.546 176.334 175.800 -0.019 0.000 1.167 69 F CA -0.134 57.852 58.000 -0.023 0.000 1.262 69 F CB -0.265 38.725 39.000 -0.016 0.000 1.196 69 F HN 0.576 nan 8.300 nan 0.000 0.583 70 S N 0.263 116.117 115.700 0.256 0.000 2.998 70 S HA 0.260 4.730 4.470 0.001 0.000 0.323 70 S C 0.399 175.095 174.600 0.160 0.000 1.141 70 S CA -0.193 58.105 58.200 0.163 0.000 0.873 70 S CB 1.078 64.313 63.200 0.057 0.000 1.315 70 S HN 0.860 nan 8.310 nan 0.000 0.637 71 Q N 0.543 120.398 119.800 0.092 0.000 2.432 71 Q HA 0.104 4.444 4.340 0.001 0.000 0.205 71 Q C -0.599 175.428 176.000 0.044 0.000 0.945 71 Q CA 0.772 56.613 55.803 0.063 0.000 0.924 71 Q CB -0.461 28.304 28.738 0.045 0.000 1.016 71 Q HN 0.656 nan 8.270 nan 0.000 0.503 72 D N 1.860 122.286 120.400 0.043 0.000 2.412 72 D HA 0.137 4.778 4.640 0.001 0.000 0.224 72 D C 1.294 177.611 176.300 0.029 0.000 1.093 72 D CA -0.456 53.562 54.000 0.029 0.000 0.850 72 D CB 0.770 41.582 40.800 0.020 0.000 1.046 72 D HN 0.323 nan 8.370 nan 0.000 0.507 73 I N 0.878 121.464 120.570 0.026 0.000 3.083 73 I HA -0.060 4.110 4.170 0.001 0.000 0.273 73 I C 0.978 177.106 176.117 0.019 0.000 1.297 73 I CA 0.515 61.830 61.300 0.025 0.000 1.452 73 I CB -0.008 38.008 38.000 0.026 0.000 1.078 73 I HN 0.251 nan 8.210 nan 0.000 0.484 74 L N 1.151 122.383 121.223 0.015 0.000 2.592 74 L HA 0.189 4.529 4.340 0.001 0.000 0.227 74 L C 1.120 177.981 176.870 -0.015 0.000 1.127 74 L CA -0.010 54.836 54.840 0.010 0.000 0.884 74 L CB -0.366 41.703 42.059 0.017 0.000 1.065 74 L HN 0.203 nan 8.230 nan 0.000 0.457 75 K N 3.141 123.528 120.400 -0.022 0.000 2.447 75 K HA 0.089 4.410 4.320 0.001 0.000 0.281 75 K C -2.072 174.468 176.600 -0.099 0.000 1.031 75 K CA -1.339 54.921 56.287 -0.044 0.000 1.019 75 K CB 0.679 33.163 32.500 -0.026 0.000 0.918 75 K HN -0.126 nan 8.250 nan 0.000 0.476 76 P HA 0.082 nan 4.420 nan 0.000 0.274 76 P C -0.585 176.535 177.300 -0.301 0.000 1.237 76 P CA -0.276 62.699 63.100 -0.209 0.000 0.793 76 P CB 0.687 32.302 31.700 -0.141 0.000 0.977 77 I N 2.141 122.369 120.570 -0.571 0.000 2.377 77 I HA 0.246 4.417 4.170 0.001 0.000 0.293 77 I C 0.383 176.267 176.117 -0.388 0.000 0.987 77 I CA -1.063 59.885 61.300 -0.588 0.000 1.185 77 I CB 1.070 38.411 38.000 -1.099 0.000 1.341 77 I HN 0.266 nan 8.210 nan 0.000 0.455 78 L N 7.321 128.463 121.223 -0.134 0.000 2.276 78 L HA 0.523 4.863 4.340 0.001 0.000 0.286 78 L C 0.318 177.255 176.870 0.113 0.000 1.061 78 L CA 0.589 55.431 54.840 0.004 0.000 0.807 78 L CB 0.896 42.977 42.059 0.037 0.000 1.177 78 L HN 0.836 nan 8.230 nan 0.000 0.429 79 S N 4.215 120.041 115.700 0.211 0.000 2.794 79 S HA 0.642 5.113 4.470 0.001 0.000 0.299 79 S C -1.389 173.414 174.600 0.338 0.000 1.179 79 S CA -0.837 57.541 58.200 0.297 0.000 0.838 79 S CB 1.371 64.815 63.200 0.407 0.000 1.206 79 S HN 0.760 nan 8.310 nan 0.000 0.523 80 W N 1.321 122.688 121.300 0.110 0.000 3.022 80 W HA 0.446 5.102 4.660 -0.007 0.000 0.335 80 W C -2.114 174.438 176.519 0.054 0.000 1.133 80 W CA -0.394 56.998 57.345 0.078 0.000 1.219 80 W CB 2.067 31.561 29.460 0.056 0.000 1.409 80 W HN 0.915 nan 8.180 nan 0.000 0.507 81 D N 3.272 123.481 120.400 -0.320 0.000 2.485 81 D HA 0.083 4.724 4.640 0.001 0.000 0.221 81 D C 1.043 177.305 176.300 -0.063 0.000 1.112 81 D CA 0.215 54.123 54.000 -0.154 0.000 0.911 81 D CB 0.918 41.593 40.800 -0.208 0.000 1.019 81 D HN 0.518 nan 8.370 nan 0.000 0.516 82 E N 1.958 122.301 120.200 0.239 0.000 2.070 82 E HA -0.211 4.139 4.350 0.001 0.000 0.197 82 E C 1.605 178.289 176.600 0.140 0.000 1.004 82 E CA 1.333 57.920 56.400 0.312 0.000 0.805 82 E CB 0.245 30.074 29.700 0.216 0.000 0.744 82 E HN 0.413 nan 8.360 nan 0.000 0.451 83 V N 0.059 120.006 119.914 0.055 0.000 2.332 83 V HA -0.213 3.908 4.120 0.001 0.000 0.248 83 V C 2.253 178.342 176.094 -0.008 0.000 1.055 83 V CA 1.984 64.295 62.300 0.017 0.000 1.038 83 V CB -0.677 31.143 31.823 -0.005 0.000 0.651 83 V HN 0.508 nan 8.190 nan 0.000 0.450 84 G N -1.377 107.399 108.800 -0.040 0.000 2.838 84 G HA2 0.334 4.295 3.960 0.001 0.000 0.210 84 G HA3 0.334 4.295 3.960 0.001 0.000 0.210 84 G C 1.178 175.927 174.900 -0.253 0.000 1.153 84 G CA 0.566 45.633 45.100 -0.055 0.000 0.778 84 G HN 1.050 nan 8.290 nan 0.000 0.539 85 G N 0.269 108.935 108.800 -0.223 0.000 2.246 85 G HA2 -0.223 3.738 3.960 0.001 0.000 0.273 85 G HA3 -0.223 3.738 3.960 0.001 0.000 0.273 85 G C -0.145 174.268 174.900 -0.813 0.000 1.055 85 G CA 0.234 45.186 45.100 -0.247 0.000 0.851 85 G HN 0.645 nan 8.290 nan 0.000 0.500 86 H N -0.576 117.984 119.070 -0.849 0.000 2.851 86 H HA 0.465 5.021 4.556 -0.001 0.000 0.372 86 H C -2.560 171.997 175.328 -1.286 0.000 1.158 86 H CA -1.561 53.925 56.048 -0.937 0.000 1.159 86 H CB 2.634 32.140 29.762 -0.427 0.000 1.757 86 H HN 0.174 nan 8.280 nan 0.000 0.546 87 P HA 0.187 nan 4.420 nan 0.000 0.282 87 P C -0.601 176.634 177.300 -0.108 0.000 1.249 87 P CA -0.519 62.374 63.100 -0.345 0.000 0.806 87 P CB 1.676 33.385 31.700 0.014 0.000 0.984 88 V N 3.752 123.683 119.914 0.028 0.000 2.525 88 V HA 0.257 4.378 4.120 0.001 0.000 0.299 88 V C -0.067 176.175 176.094 0.247 0.000 1.034 88 V CA -0.713 61.658 62.300 0.119 0.000 0.863 88 V CB 1.695 33.554 31.823 0.060 0.000 0.999 88 V HN 0.413 nan 8.190 nan 0.000 0.423 89 L N 7.240 128.601 121.223 0.231 0.000 2.282 89 L HA 0.791 5.131 4.340 0.001 0.000 0.288 89 L C -0.784 176.265 176.870 0.299 0.000 1.033 89 L CA 0.098 55.034 54.840 0.160 0.000 0.807 89 L CB 0.911 43.004 42.059 0.057 0.000 1.209 89 L HN 0.798 nan 8.230 nan 0.000 0.423 90 W N 4.303 125.666 121.300 0.105 0.000 3.118 90 W HA 0.573 5.270 4.660 0.061 0.000 0.328 90 W C -1.635 174.943 176.519 0.097 0.000 1.239 90 W CA -0.900 56.529 57.345 0.141 0.000 1.176 90 W CB 1.165 30.732 29.460 0.177 0.000 1.433 90 W HN 0.657 nan 8.180 nan 0.000 0.562 91 N N 1.263 120.174 118.700 0.352 0.000 2.647 91 N HA 0.748 5.489 4.740 0.001 0.000 0.266 91 N C -1.622 174.122 175.510 0.391 0.000 1.373 91 N CA -0.934 52.233 53.050 0.195 0.000 0.807 91 N CB 2.682 41.196 38.487 0.045 0.000 1.513 91 N HN 0.694 nan 8.380 nan 0.000 0.505 92 R N -0.647 120.030 120.500 0.296 0.000 2.629 92 R HA 0.381 4.721 4.340 0.001 0.000 0.266 92 R C -1.887 174.513 176.300 0.166 0.000 1.051 92 R CA -0.462 55.802 56.100 0.273 0.000 0.895 92 R CB 1.600 32.126 30.300 0.378 0.000 1.246 92 R HN 0.919 nan 8.270 nan 0.000 0.459 93 Q N 2.142 122.018 119.800 0.126 0.000 2.482 93 Q HA 0.560 4.901 4.340 0.001 0.000 0.286 93 Q C -2.952 173.091 176.000 0.071 0.000 1.007 93 Q CA -2.333 53.520 55.803 0.084 0.000 0.801 93 Q CB 3.072 31.847 28.738 0.061 0.000 1.455 93 Q HN 0.302 nan 8.270 nan 0.000 0.398 94 P HA 0.016 nan 4.420 nan 0.000 0.271 94 P C 0.137 177.466 177.300 0.048 0.000 1.220 94 P CA -0.374 62.755 63.100 0.048 0.000 0.768 94 P CB 0.590 32.313 31.700 0.039 0.000 0.848 95 L N 4.734 125.994 121.223 0.062 0.000 2.083 95 L HA -0.182 4.159 4.340 0.001 0.000 0.209 95 L C 1.492 178.410 176.870 0.079 0.000 1.083 95 L CA 2.035 56.919 54.840 0.075 0.000 0.752 95 L CB -1.233 40.891 42.059 0.109 0.000 0.899 95 L HN 0.337 nan 8.230 nan 0.000 0.433 96 N N -1.285 117.459 118.700 0.073 0.000 2.571 96 N HA -0.108 4.633 4.740 0.001 0.000 0.189 96 N C 1.002 176.555 175.510 0.072 0.000 1.154 96 N CA 1.003 54.100 53.050 0.079 0.000 0.907 96 N CB -0.588 37.934 38.487 0.059 0.000 0.977 96 N HN 0.479 nan 8.380 nan 0.000 0.449 97 S N -1.161 114.570 115.700 0.051 0.000 2.730 97 S HA 0.312 4.783 4.470 0.001 0.000 0.244 97 S C 0.230 174.840 174.600 0.017 0.000 1.022 97 S CA -0.836 57.389 58.200 0.040 0.000 1.014 97 S CB -0.201 63.017 63.200 0.030 0.000 0.963 97 S HN 0.116 nan 8.310 nan 0.000 0.540 98 L N 3.146 124.358 121.223 -0.017 0.000 2.461 98 L HA 0.377 4.718 4.340 0.001 0.000 0.272 98 L C 0.379 177.175 176.870 -0.124 0.000 1.197 98 L CA -0.158 54.596 54.840 -0.143 0.000 0.836 98 L CB 0.218 42.059 42.059 -0.363 0.000 1.105 98 L HN 0.409 nan 8.230 nan 0.000 0.477 99 D N 0.206 120.528 120.400 -0.130 0.000 2.689 99 D HA 0.179 4.820 4.640 0.001 0.000 0.255 99 D C 0.357 176.606 176.300 -0.084 0.000 1.113 99 D CA -0.736 53.257 54.000 -0.011 0.000 1.115 99 D CB 0.356 41.171 40.800 0.025 0.000 1.334 99 D HN 0.319 nan 8.370 nan 0.000 0.621 100 N N -0.828 117.903 118.700 0.050 0.000 2.205 100 N HA -0.115 4.626 4.740 0.001 0.000 0.186 100 N C 0.522 176.027 175.510 -0.008 0.000 1.015 100 N CA 1.313 54.399 53.050 0.060 0.000 0.862 100 N CB -0.407 38.127 38.487 0.078 0.000 0.986 100 N HN 0.448 nan 8.380 nan 0.000 0.429 101 N N -1.021 117.663 118.700 -0.026 0.000 2.236 101 N HA 0.187 4.927 4.740 0.001 0.000 0.196 101 N C 0.696 176.212 175.510 0.009 0.000 1.114 101 N CA -0.175 52.861 53.050 -0.023 0.000 0.859 101 N CB 0.501 38.956 38.487 -0.054 0.000 0.982 101 N HN 0.035 nan 8.380 nan 0.000 0.493 102 S N 1.226 116.906 115.700 -0.033 0.000 2.353 102 S HA -0.075 4.396 4.470 0.001 0.000 0.222 102 S C 1.825 176.430 174.600 0.009 0.000 1.035 102 S CA 0.902 59.087 58.200 -0.025 0.000 1.025 102 S CB -0.211 62.941 63.200 -0.080 0.000 0.902 102 S HN 0.302 nan 8.310 nan 0.000 0.440 103 L N -0.297 120.920 121.223 -0.009 0.000 2.141 103 L HA -0.114 4.227 4.340 0.001 0.000 0.209 103 L C 2.381 179.292 176.870 0.069 0.000 1.094 103 L CA 1.391 56.242 54.840 0.020 0.000 0.763 103 L CB -0.538 41.517 42.059 -0.006 0.000 0.908 103 L HN 0.351 nan 8.230 nan 0.000 0.437 104 Y N 1.050 121.335 120.300 -0.026 0.000 2.163 104 Y HA -0.241 4.309 4.550 -0.000 0.000 0.288 104 Y C 2.686 178.574 175.900 -0.019 0.000 1.136 104 Y CA 2.025 60.114 58.100 -0.018 0.000 1.147 104 Y CB -0.425 38.026 38.460 -0.016 0.000 0.987 104 Y HN 0.027 nan 8.280 nan 0.000 0.509 105 T N 0.316 115.032 114.554 0.269 0.000 2.746 105 T HA -0.263 4.087 4.350 0.001 0.000 0.267 105 T C 1.814 176.552 174.700 0.063 0.000 1.039 105 T CA 1.720 63.920 62.100 0.167 0.000 1.142 105 T CB -0.317 68.612 68.868 0.102 0.000 0.866 105 T HN 0.476 nan 8.240 nan 0.000 0.444 106 Q N 0.082 119.908 119.800 0.043 0.000 2.084 106 Q HA -0.123 4.218 4.340 0.001 0.000 0.202 106 Q C 2.304 178.296 176.000 -0.013 0.000 0.978 106 Q CA 1.233 57.049 55.803 0.021 0.000 0.844 106 Q CB -0.253 28.507 28.738 0.036 0.000 0.898 106 Q HN 0.377 nan 8.270 nan 0.000 0.426 107 L N 1.101 122.294 121.223 -0.049 0.000 2.046 107 L HA -0.160 4.181 4.340 0.001 0.000 0.208 107 L C 2.167 178.955 176.870 -0.138 0.000 1.077 107 L CA 2.231 57.007 54.840 -0.107 0.000 0.747 107 L CB -0.599 41.356 42.059 -0.172 0.000 0.896 107 L HN 0.328 nan 8.230 nan 0.000 0.432 108 E N -1.080 119.031 120.200 -0.149 0.000 2.058 108 E HA -0.259 4.092 4.350 0.001 0.000 0.194 108 E C 2.131 178.682 176.600 -0.080 0.000 0.997 108 E CA 1.617 57.946 56.400 -0.119 0.000 0.801 108 E CB -0.069 29.607 29.700 -0.039 0.000 0.746 108 E HN 0.388 nan 8.360 nan 0.000 0.450 109 M N 0.283 119.854 119.600 -0.049 0.000 2.159 109 M HA -0.133 4.348 4.480 0.001 0.000 0.263 109 M C 2.422 178.674 176.300 -0.079 0.000 1.063 109 M CA 0.902 56.173 55.300 -0.048 0.000 1.110 109 M CB -0.850 31.736 32.600 -0.023 0.000 1.374 109 M HN 0.274 nan 8.290 nan 0.000 0.411 110 L N 0.645 121.819 121.223 -0.082 0.000 2.027 110 L HA -0.113 4.228 4.340 0.001 0.000 0.206 110 L C 2.466 179.224 176.870 -0.187 0.000 1.074 110 L CA 1.517 56.299 54.840 -0.097 0.000 0.745 110 L CB -0.793 41.234 42.059 -0.053 0.000 0.898 110 L HN 0.201 nan 8.230 nan 0.000 0.433 111 V N -2.531 117.253 119.914 -0.216 0.000 2.358 111 V HA -0.269 3.851 4.120 0.001 0.000 0.246 111 V C 2.243 178.116 176.094 -0.369 0.000 1.047 111 V CA 1.826 63.910 62.300 -0.361 0.000 1.035 111 V CB -1.326 30.348 31.823 -0.247 0.000 0.658 111 V HN 0.636 nan 8.190 nan 0.000 0.452 112 Q N 1.137 120.812 119.800 -0.208 0.000 2.170 112 Q HA -0.063 4.278 4.340 0.001 0.000 0.203 112 Q C 2.375 178.277 176.000 -0.164 0.000 0.976 112 Q CA 1.712 57.424 55.803 -0.151 0.000 0.858 112 Q CB -0.578 28.110 28.738 -0.083 0.000 0.907 112 Q HN 0.790 nan 8.270 nan 0.000 0.433 113 G N 0.751 109.445 108.800 -0.178 0.000 2.408 113 G HA2 -0.168 3.792 3.960 0.001 0.000 0.217 113 G HA3 -0.168 3.792 3.960 0.001 0.000 0.217 113 G C 1.496 176.260 174.900 -0.226 0.000 1.150 113 G CA 0.758 45.759 45.100 -0.164 0.000 0.776 113 G HN 0.406 nan 8.290 nan 0.000 0.542 114 A N 1.002 123.605 122.820 -0.361 0.000 1.898 114 A HA 0.013 4.333 4.320 0.001 0.000 0.216 114 A C 2.143 179.514 177.584 -0.355 0.000 1.181 114 A CA 1.825 53.582 52.037 -0.466 0.000 0.620 114 A CB -0.375 18.026 19.000 -0.999 0.000 0.819 114 A HN 0.434 nan 8.150 nan 0.000 0.442 115 E N -0.451 119.509 120.200 -0.401 0.000 2.110 115 E HA -0.189 4.161 4.350 0.001 0.000 0.193 115 E C 2.289 178.889 176.600 0.001 0.000 0.988 115 E CA 1.005 57.381 56.400 -0.040 0.000 0.804 115 E CB -0.189 29.498 29.700 -0.021 0.000 0.745 115 E HN 0.513 nan 8.360 nan 0.000 0.458 116 R N 0.542 121.007 120.500 -0.057 0.000 2.105 116 R HA -0.079 4.261 4.340 0.001 0.000 0.239 116 R C 1.994 178.281 176.300 -0.021 0.000 1.135 116 R CA 0.809 56.896 56.100 -0.021 0.000 0.967 116 R CB -0.290 29.998 30.300 -0.021 0.000 0.861 116 R HN 0.186 nan 8.270 nan 0.000 0.442 117 L N 1.314 122.485 121.223 -0.087 0.000 2.786 117 L HA -0.091 4.250 4.340 0.001 0.000 0.250 117 L C 0.459 177.342 176.870 0.021 0.000 1.151 117 L CA 0.697 55.482 54.840 -0.092 0.000 0.910 117 L CB -0.469 41.508 42.059 -0.136 0.000 1.082 117 L HN 0.270 nan 8.230 nan 0.000 0.433 118 Q N 0.000 119.832 119.800 0.053 0.000 2.315 118 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 118 Q CA 0.000 55.848 55.803 0.075 0.000 1.022 118 Q CB 0.000 28.807 28.738 0.115 0.000 1.108 118 Q HN 0.000 nan 8.270 nan 0.000 0.481