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 2qux_1_N DATA FIRST_RESID 1 DATA SEQUENCE SKTIVLSVGE ATRTLTEIQS TXXRQIFEEK VGPLVGRLRL TASLRQNGAK DATA SEQUENCE TAYRVNLKLD QADVVDSGXX XXXXLPKVRY TQVWSHDVTI VANSTEASRK DATA SEQUENCE SLYDLTKSLV ATSQVEDLVV NLVPLGR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.613 174.600 0.022 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 K N 2.072 122.489 120.400 0.029 0.000 2.202 2 K HA 0.545 4.865 4.320 0.000 0.000 0.264 2 K C 0.606 177.322 176.600 0.193 0.000 1.010 2 K CA -0.176 56.169 56.287 0.096 0.000 0.940 2 K CB 0.591 33.161 32.500 0.117 0.000 0.983 2 K HN 0.515 nan 8.250 nan 0.000 0.475 3 T N -1.401 113.266 114.554 0.189 0.000 2.906 3 T HA 0.610 4.960 4.350 0.000 0.000 0.295 3 T C -0.298 174.438 174.700 0.061 0.000 1.061 3 T CA -0.958 61.248 62.100 0.178 0.000 1.000 3 T CB 0.818 69.737 68.868 0.084 0.000 1.103 3 T HN 0.381 nan 8.240 nan 0.000 0.486 4 I N 2.074 122.600 120.570 -0.074 0.000 2.406 4 I HA 0.478 4.648 4.170 0.000 0.000 0.290 4 I C -0.674 175.379 176.117 -0.107 0.000 0.999 4 I CA -1.361 59.826 61.300 -0.189 0.000 1.124 4 I CB 2.091 39.842 38.000 -0.414 0.000 1.289 4 I HN 0.415 nan 8.210 nan 0.000 0.441 5 V N 7.196 127.064 119.914 -0.078 0.000 2.394 5 V HA 0.394 4.514 4.120 0.000 0.000 0.282 5 V C 0.105 176.161 176.094 -0.062 0.000 1.031 5 V CA -0.497 61.772 62.300 -0.052 0.000 0.881 5 V CB 1.624 33.427 31.823 -0.033 0.000 0.982 5 V HN 0.480 nan 8.190 nan 0.000 0.451 6 L N 3.812 125.001 121.223 -0.056 0.000 2.287 6 L HA 0.472 4.812 4.340 0.000 0.000 0.287 6 L C 0.382 177.228 176.870 -0.040 0.000 1.022 6 L CA -0.095 54.711 54.840 -0.057 0.000 0.814 6 L CB 1.765 43.788 42.059 -0.061 0.000 1.217 6 L HN 0.619 nan 8.230 nan 0.000 0.420 7 S N 2.876 118.553 115.700 -0.039 0.000 2.411 7 S HA 0.383 4.853 4.470 0.000 0.000 0.294 7 S C -0.193 174.390 174.600 -0.029 0.000 1.115 7 S CA -0.520 57.662 58.200 -0.029 0.000 1.071 7 S CB 0.432 63.617 63.200 -0.025 0.000 0.967 7 S HN 0.350 nan 8.310 nan 0.000 0.488 8 V N 6.280 126.180 119.914 -0.023 0.000 2.204 8 V HA 0.544 4.664 4.120 0.000 0.000 0.264 8 V C 1.260 177.346 176.094 -0.012 0.000 1.106 8 V CA 0.227 62.516 62.300 -0.019 0.000 0.947 8 V CB -0.537 31.276 31.823 -0.016 0.000 1.164 8 V HN 1.189 nan 8.190 nan 0.000 0.461 9 G N 3.729 112.521 108.800 -0.013 0.000 2.557 9 G HA2 -0.387 3.573 3.960 0.000 0.000 0.292 9 G HA3 -0.387 3.573 3.960 0.000 0.000 0.292 9 G C 0.897 175.792 174.900 -0.008 0.000 1.162 9 G CA 0.908 46.003 45.100 -0.009 0.000 0.964 9 G HN 0.651 nan 8.290 nan 0.000 0.541 10 E N 1.337 121.534 120.200 -0.005 0.000 2.028 10 E HA 0.416 4.766 4.350 0.000 0.000 0.190 10 E C 1.928 178.525 176.600 -0.005 0.000 0.984 10 E CA 1.629 58.026 56.400 -0.004 0.000 0.800 10 E CB -0.781 28.918 29.700 -0.002 0.000 0.758 10 E HN 1.402 nan 8.360 nan 0.000 0.448 11 A N 0.611 123.428 122.820 -0.005 0.000 2.462 11 A HA 0.402 4.722 4.320 0.000 0.000 0.243 11 A C 0.285 177.864 177.584 -0.008 0.000 1.076 11 A CA 0.390 52.424 52.037 -0.005 0.000 0.773 11 A CB -0.126 18.872 19.000 -0.003 0.000 1.010 11 A HN 0.377 nan 8.150 nan 0.000 0.493 12 T N 0.565 115.114 114.554 -0.008 0.000 2.918 12 T HA 0.800 5.150 4.350 0.000 0.000 0.286 12 T C -0.517 174.177 174.700 -0.010 0.000 1.026 12 T CA -1.037 61.056 62.100 -0.012 0.000 1.031 12 T CB 1.324 70.184 68.868 -0.012 0.000 1.046 12 T HN 0.592 nan 8.240 nan 0.000 0.479 13 R N 1.737 122.228 120.500 -0.015 0.000 2.532 13 R HA 0.516 4.856 4.340 0.000 0.000 0.297 13 R C -1.072 175.219 176.300 -0.014 0.000 0.984 13 R CA -0.650 55.443 56.100 -0.011 0.000 0.884 13 R CB 1.814 32.106 30.300 -0.013 0.000 1.182 13 R HN 0.824 nan 8.270 nan 0.000 0.442 14 T N 3.852 118.405 114.554 -0.002 0.000 2.772 14 T HA 0.439 4.789 4.350 0.000 0.000 0.288 14 T C -0.121 174.593 174.700 0.023 0.000 0.994 14 T CA -0.598 61.504 62.100 0.004 0.000 0.951 14 T CB 0.981 69.855 68.868 0.011 0.000 0.933 14 T HN 0.135 nan 8.240 nan 0.000 0.447 15 L N 3.819 125.058 121.223 0.027 0.000 2.276 15 L HA 0.415 4.755 4.340 0.000 0.000 0.286 15 L C 0.687 177.677 176.870 0.200 0.000 1.024 15 L CA -0.185 54.706 54.840 0.085 0.000 0.826 15 L CB 1.178 43.264 42.059 0.045 0.000 1.211 15 L HN 0.613 nan 8.230 nan 0.000 0.422 16 T N 1.812 116.477 114.554 0.186 0.000 2.875 16 T HA 0.258 4.609 4.350 0.000 0.000 0.284 16 T C -0.006 174.777 174.700 0.138 0.000 0.995 16 T CA -0.578 61.628 62.100 0.176 0.000 1.060 16 T CB 1.247 70.160 68.868 0.075 0.000 0.967 16 T HN 0.505 nan 8.240 nan 0.000 0.476 17 E N 1.846 122.037 120.200 -0.016 0.000 2.360 17 E HA 0.195 4.545 4.350 0.000 0.000 0.269 17 E C 0.706 177.175 176.600 -0.219 0.000 1.022 17 E CA -0.196 55.950 56.400 -0.424 0.000 0.887 17 E CB 0.334 29.652 29.700 -0.637 0.000 0.990 17 E HN 0.717 nan 8.360 nan 0.000 0.426 18 I N 0.274 120.711 120.570 -0.220 0.000 4.403 18 I HA 0.328 4.498 4.170 0.000 0.000 0.331 18 I C 0.239 176.286 176.117 -0.116 0.000 1.327 18 I CA -0.445 60.784 61.300 -0.119 0.000 1.175 18 I CB 0.604 38.567 38.000 -0.061 0.000 1.165 18 I HN 0.369 nan 8.210 nan 0.000 0.413 19 Q N 1.472 121.175 119.800 -0.161 0.000 2.702 19 Q HA 0.471 4.811 4.340 0.000 0.000 0.289 19 Q C -1.627 174.289 176.000 -0.140 0.000 0.923 19 Q CA -0.264 55.469 55.803 -0.116 0.000 0.787 19 Q CB 2.751 31.446 28.738 -0.072 0.000 1.476 19 Q HN 0.457 nan 8.270 nan 0.000 0.402 20 S N -0.232 115.413 115.700 -0.091 0.000 2.671 20 S HA 0.906 5.376 4.470 0.000 0.000 0.277 20 S C -0.857 173.721 174.600 -0.036 0.000 1.165 20 S CA -0.415 57.743 58.200 -0.070 0.000 0.822 20 S CB 2.370 65.526 63.200 -0.074 0.000 1.150 20 S HN 0.568 nan 8.310 nan 0.000 0.479 25 Q N 4.024 123.844 119.800 0.033 0.000 2.230 25 Q HA 0.542 4.882 4.340 0.000 0.000 0.248 25 Q C -0.219 175.791 176.000 0.017 0.000 0.915 25 Q CA -0.458 55.337 55.803 -0.013 0.000 0.900 25 Q CB 2.197 30.966 28.738 0.052 0.000 1.229 25 Q HN 0.442 nan 8.270 nan 0.000 0.439 26 I N 2.179 122.688 120.570 -0.102 0.000 2.499 26 I HA 0.401 4.571 4.170 0.000 0.000 0.288 26 I C -1.163 174.860 176.117 -0.156 0.000 1.048 26 I CA -0.643 60.647 61.300 -0.016 0.000 1.062 26 I CB 1.103 39.095 38.000 -0.014 0.000 1.238 26 I HN 0.463 nan 8.210 nan 0.000 0.426 27 F N 3.690 123.643 119.950 0.006 0.000 2.522 27 F HA 0.576 5.103 4.527 0.000 0.000 0.324 27 F C 0.257 176.059 175.800 0.005 0.000 1.077 27 F CA -0.588 57.414 58.000 0.002 0.000 0.944 27 F CB 1.746 40.745 39.000 -0.002 0.000 1.175 27 F HN 0.332 nan 8.300 nan 0.000 0.468 28 E N 0.423 120.729 120.200 0.178 0.000 2.340 28 E HA 0.165 4.515 4.350 0.000 0.000 0.273 28 E C -1.405 175.248 176.600 0.088 0.000 0.891 28 E CA -0.944 55.520 56.400 0.105 0.000 0.757 28 E CB 2.534 32.268 29.700 0.058 0.000 1.231 28 E HN 0.560 nan 8.360 nan 0.000 0.439 29 E N 2.648 122.884 120.200 0.061 0.000 2.052 29 E HA 0.069 4.419 4.350 0.000 0.000 0.283 29 E C -0.717 175.901 176.600 0.030 0.000 1.071 29 E CA -0.082 56.343 56.400 0.042 0.000 0.851 29 E CB 0.424 30.141 29.700 0.028 0.000 1.066 29 E HN 0.223 nan 8.360 nan 0.000 0.396 30 K N 3.769 124.186 120.400 0.029 0.000 2.518 30 K HA 0.228 4.548 4.320 0.000 0.000 0.244 30 K C -0.855 175.753 176.600 0.013 0.000 1.232 30 K CA -0.191 56.108 56.287 0.019 0.000 1.189 30 K CB 0.442 32.953 32.500 0.019 0.000 1.737 30 K HN 0.186 nan 8.250 nan 0.000 0.333 31 V N -0.291 119.629 119.914 0.011 0.000 2.971 31 V HA 0.618 4.738 4.120 0.000 0.000 0.309 31 V C 0.570 176.667 176.094 0.004 0.000 1.130 31 V CA -0.553 61.751 62.300 0.007 0.000 0.964 31 V CB 1.691 33.518 31.823 0.007 0.000 1.029 31 V HN 0.834 nan 8.190 nan 0.000 0.427 32 G N 4.240 113.041 108.800 0.002 0.000 2.553 32 G HA2 -0.100 3.860 3.960 0.000 0.000 0.242 32 G HA3 -0.100 3.860 3.960 0.000 0.000 0.242 32 G C -2.376 172.523 174.900 -0.002 0.000 1.277 32 G CA -0.157 44.943 45.100 -0.001 0.000 0.910 32 G HN 0.828 nan 8.290 nan 0.000 0.576 33 P HA 0.391 nan 4.420 nan 0.000 0.272 33 P C 1.264 178.561 177.300 -0.004 0.000 1.240 33 P CA -0.460 62.637 63.100 -0.005 0.000 0.791 33 P CB 0.518 32.212 31.700 -0.009 0.000 0.978 34 L N 0.441 121.663 121.223 -0.003 0.000 2.072 34 L HA -0.038 4.302 4.340 0.000 0.000 0.205 34 L C 1.305 178.174 176.870 -0.001 0.000 1.079 34 L CA 0.796 55.636 54.840 -0.001 0.000 0.752 34 L CB -0.573 41.485 42.059 -0.001 0.000 0.906 34 L HN 0.270 nan 8.230 nan 0.000 0.436 35 V N -1.348 118.563 119.914 -0.005 0.000 2.811 35 V HA 0.524 4.644 4.120 0.000 0.000 0.302 35 V C 1.054 177.142 176.094 -0.011 0.000 1.063 35 V CA -0.258 62.039 62.300 -0.006 0.000 1.088 35 V CB 0.395 32.213 31.823 -0.009 0.000 0.982 35 V HN 0.549 nan 8.190 nan 0.000 0.485 36 G N 3.031 111.826 108.800 -0.009 0.000 2.221 36 G HA2 -0.253 3.707 3.960 0.000 0.000 0.265 36 G HA3 -0.253 3.707 3.960 0.000 0.000 0.265 36 G C 0.266 175.161 174.900 -0.008 0.000 1.041 36 G CA 0.488 45.579 45.100 -0.015 0.000 0.807 36 G HN 1.006 nan 8.290 nan 0.000 0.502 37 R N -0.995 119.507 120.500 0.003 0.000 2.539 37 R HA 0.439 4.779 4.340 0.000 0.000 0.275 37 R C 0.733 177.045 176.300 0.021 0.000 1.077 37 R CA -0.904 55.202 56.100 0.011 0.000 1.097 37 R CB 0.683 30.992 30.300 0.015 0.000 1.018 37 R HN 0.244 nan 8.270 nan 0.000 0.483 38 L N 3.239 124.476 121.223 0.023 0.000 2.584 38 L HA 0.018 4.358 4.340 0.000 0.000 0.272 38 L C 0.051 176.950 176.870 0.049 0.000 1.195 38 L CA 1.025 55.885 54.840 0.033 0.000 0.920 38 L CB 0.012 42.087 42.059 0.026 0.000 1.173 38 L HN 0.520 nan 8.230 nan 0.000 0.489 39 R N 5.248 125.783 120.500 0.059 0.000 2.480 39 R HA 0.604 4.944 4.340 0.000 0.000 0.306 39 R C -1.787 174.568 176.300 0.091 0.000 0.958 39 R CA -0.895 55.252 56.100 0.079 0.000 0.861 39 R CB 1.238 31.578 30.300 0.068 0.000 1.171 39 R HN 0.625 nan 8.270 nan 0.000 0.445 40 L N 3.682 124.978 121.223 0.122 0.000 2.287 40 L HA 0.495 4.835 4.340 0.000 0.000 0.287 40 L C -1.166 175.812 176.870 0.180 0.000 1.022 40 L CA 0.262 55.172 54.840 0.117 0.000 0.814 40 L CB 2.008 44.092 42.059 0.040 0.000 1.217 40 L HN 0.667 nan 8.230 nan 0.000 0.420 41 T N 4.718 119.356 114.554 0.140 0.000 2.824 41 T HA 0.884 5.234 4.350 0.000 0.000 0.280 41 T C -0.548 174.230 174.700 0.131 0.000 0.995 41 T CA -0.243 61.939 62.100 0.137 0.000 1.009 41 T CB 1.429 70.358 68.868 0.101 0.000 0.955 41 T HN 0.857 nan 8.240 nan 0.000 0.452 42 A N 2.373 125.276 122.820 0.138 0.000 2.475 42 A HA 0.902 5.222 4.320 0.000 0.000 0.301 42 A C -0.352 177.289 177.584 0.094 0.000 1.059 42 A CA -0.787 51.318 52.037 0.113 0.000 0.710 42 A CB 1.559 20.637 19.000 0.129 0.000 1.288 42 A HN 0.968 nan 8.150 nan 0.000 0.408 43 S N 0.446 116.193 115.700 0.079 0.000 2.596 43 S HA 0.810 5.280 4.470 0.000 0.000 0.270 43 S C -1.650 172.991 174.600 0.069 0.000 1.155 43 S CA -0.630 57.611 58.200 0.069 0.000 0.827 43 S CB 1.516 64.755 63.200 0.065 0.000 1.130 43 S HN 1.916 nan 8.310 nan 0.000 0.467 44 L N 1.633 122.898 121.223 0.071 0.000 2.470 44 L HA 0.910 5.250 4.340 0.000 0.000 0.268 44 L C -1.021 175.917 176.870 0.113 0.000 0.964 44 L CA -0.189 54.706 54.840 0.091 0.000 0.839 44 L CB 1.848 43.945 42.059 0.064 0.000 1.276 44 L HN 1.166 nan 8.230 nan 0.000 0.403 45 R N 2.599 123.184 120.500 0.142 0.000 2.752 45 R HA 0.686 5.026 4.340 0.000 0.000 0.271 45 R C -1.371 174.990 176.300 0.100 0.000 1.026 45 R CA -0.836 55.333 56.100 0.114 0.000 0.901 45 R CB 1.094 31.434 30.300 0.066 0.000 1.243 45 R HN 0.534 nan 8.270 nan 0.000 0.463 46 Q N 0.268 120.074 119.800 0.010 0.000 2.195 46 Q HA 0.323 4.664 4.340 0.000 0.000 0.250 46 Q C -0.594 175.347 176.000 -0.098 0.000 0.988 46 Q CA -1.089 54.637 55.803 -0.129 0.000 0.911 46 Q CB 1.662 30.293 28.738 -0.179 0.000 1.258 46 Q HN 0.604 nan 8.270 nan 0.000 0.475 47 N N -0.903 117.709 118.700 -0.147 0.000 2.354 47 N HA -0.006 4.734 4.740 0.000 0.000 0.246 47 N C 1.044 176.515 175.510 -0.065 0.000 1.285 47 N CA 0.253 53.250 53.050 -0.090 0.000 0.925 47 N CB 0.709 39.134 38.487 -0.104 0.000 1.174 47 N HN 0.721 nan 8.380 nan 0.000 0.478 48 G N 0.637 109.413 108.800 -0.041 0.000 2.446 48 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 48 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 48 G C 1.204 176.082 174.900 -0.037 0.000 1.168 48 G CA 1.089 46.170 45.100 -0.031 0.000 0.771 48 G HN 0.681 nan 8.290 nan 0.000 0.551 49 A N -0.104 122.691 122.820 -0.042 0.000 2.209 49 A HA 0.254 4.574 4.320 0.000 0.000 0.212 49 A C 1.353 178.902 177.584 -0.059 0.000 1.158 49 A CA 1.247 53.258 52.037 -0.042 0.000 0.742 49 A CB -0.324 18.654 19.000 -0.036 0.000 0.790 49 A HN 0.456 nan 8.150 nan 0.000 0.472 50 K N -0.943 119.404 120.400 -0.088 0.000 3.096 50 K HA -0.156 4.164 4.320 0.000 0.000 0.266 50 K C 0.438 176.951 176.600 -0.145 0.000 1.043 50 K CA 0.965 57.173 56.287 -0.132 0.000 0.758 50 K CB -2.405 30.038 32.500 -0.095 0.000 1.260 50 K HN 0.747 nan 8.250 nan 0.000 0.481 51 T N -3.077 111.394 114.554 -0.138 0.000 3.084 51 T HA 0.589 4.940 4.350 0.000 0.000 0.270 51 T C 0.167 174.797 174.700 -0.118 0.000 1.008 51 T CA 0.092 62.130 62.100 -0.104 0.000 0.900 51 T CB 0.973 69.809 68.868 -0.052 0.000 1.084 51 T HN 0.460 nan 8.240 nan 0.000 0.538 52 A N 0.367 123.058 122.820 -0.215 0.000 2.594 52 A HA 0.673 4.993 4.320 0.000 0.000 0.296 52 A C -1.887 175.529 177.584 -0.281 0.000 1.061 52 A CA -1.070 50.877 52.037 -0.151 0.000 0.689 52 A CB 0.898 19.874 19.000 -0.040 0.000 1.280 52 A HN 0.265 nan 8.150 nan 0.000 0.406 53 Y N 0.129 120.439 120.300 0.017 0.000 2.488 53 Y HA 0.789 5.339 4.550 0.000 0.000 0.325 53 Y C 0.671 176.586 175.900 0.024 0.000 1.204 53 Y CA -0.429 57.682 58.100 0.019 0.000 1.229 53 Y CB 1.556 40.026 38.460 0.017 0.000 1.274 53 Y HN 0.669 nan 8.280 nan 0.000 0.493 54 R N 0.863 121.480 120.500 0.196 0.000 2.467 54 R HA 0.504 4.844 4.340 0.000 0.000 0.299 54 R C -2.227 174.146 176.300 0.122 0.000 1.120 54 R CA -0.467 55.709 56.100 0.126 0.000 0.940 54 R CB 0.764 31.113 30.300 0.082 0.000 1.161 54 R HN 0.508 nan 8.270 nan 0.000 0.506 55 V N 4.725 124.704 119.914 0.109 0.000 2.385 55 V HA 0.370 4.490 4.120 0.000 0.000 0.269 55 V C -0.045 176.105 176.094 0.092 0.000 1.043 55 V CA -0.738 61.613 62.300 0.085 0.000 0.906 55 V CB 1.013 32.872 31.823 0.059 0.000 0.995 55 V HN 0.623 nan 8.190 nan 0.000 0.467 56 N N 4.140 122.894 118.700 0.090 0.000 2.473 56 N HA 0.760 5.500 4.740 0.000 0.000 0.291 56 N C -0.963 174.610 175.510 0.105 0.000 1.083 56 N CA -0.433 52.679 53.050 0.105 0.000 0.951 56 N CB 1.842 40.386 38.487 0.093 0.000 1.164 56 N HN 0.515 nan 8.380 nan 0.000 0.480 57 L N 1.153 122.462 121.223 0.144 0.000 2.472 57 L HA 0.532 4.872 4.340 0.000 0.000 0.260 57 L C -1.126 175.888 176.870 0.239 0.000 0.963 57 L CA -0.500 54.419 54.840 0.131 0.000 0.829 57 L CB 1.696 43.761 42.059 0.011 0.000 1.348 57 L HN 0.552 nan 8.230 nan 0.000 0.408 58 K N 4.549 125.063 120.400 0.191 0.000 2.619 58 K HA 0.515 4.835 4.320 0.000 0.000 0.251 58 K C -2.055 174.640 176.600 0.157 0.000 0.987 58 K CA -0.472 55.936 56.287 0.202 0.000 0.844 58 K CB 1.213 33.802 32.500 0.149 0.000 1.237 58 K HN 0.615 nan 8.250 nan 0.000 0.447 59 L N 3.523 124.850 121.223 0.173 0.000 2.264 59 L HA 0.320 4.660 4.340 0.000 0.000 0.289 59 L C -0.403 176.547 176.870 0.133 0.000 1.044 59 L CA -0.578 54.338 54.840 0.126 0.000 0.807 59 L CB 1.234 43.355 42.059 0.104 0.000 1.192 59 L HN 0.663 nan 8.230 nan 0.000 0.425 60 D N 4.188 124.649 120.400 0.102 0.000 2.329 60 D HA 0.132 4.772 4.640 0.000 0.000 0.232 60 D C -0.732 175.612 176.300 0.074 0.000 1.088 60 D CA -0.167 53.887 54.000 0.090 0.000 0.835 60 D CB 1.540 42.384 40.800 0.074 0.000 1.078 60 D HN 0.446 nan 8.370 nan 0.000 0.495 61 Q N 2.592 122.440 119.800 0.079 0.000 2.425 61 Q HA 0.543 4.883 4.340 0.000 0.000 0.254 61 Q C -1.102 174.914 176.000 0.027 0.000 1.032 61 Q CA -0.816 55.021 55.803 0.056 0.000 0.798 61 Q CB 1.198 29.981 28.738 0.075 0.000 1.210 61 Q HN 0.502 nan 8.270 nan 0.000 0.491 62 A N 3.512 126.325 122.820 -0.011 0.000 2.388 62 A HA 0.151 4.471 4.320 0.000 0.000 0.257 62 A C -0.340 177.149 177.584 -0.158 0.000 1.095 62 A CA -0.276 51.718 52.037 -0.073 0.000 0.791 62 A CB 0.530 19.497 19.000 -0.055 0.000 1.029 62 A HN 0.799 nan 8.150 nan 0.000 0.489 63 D N 2.236 122.420 120.400 -0.360 0.000 2.359 63 D HA 0.387 5.027 4.640 0.000 0.000 0.230 63 D C -0.511 175.596 176.300 -0.321 0.000 1.118 63 D CA -0.030 53.694 54.000 -0.461 0.000 0.844 63 D CB 1.285 41.450 40.800 -1.059 0.000 1.059 63 D HN 0.400 nan 8.370 nan 0.000 0.493 64 V N 1.969 121.778 119.914 -0.175 0.000 2.483 64 V HA 0.676 4.796 4.120 0.000 0.000 0.295 64 V C -0.449 175.599 176.094 -0.078 0.000 1.035 64 V CA -0.736 61.499 62.300 -0.107 0.000 0.896 64 V CB 1.597 33.380 31.823 -0.067 0.000 0.986 64 V HN 0.234 nan 8.190 nan 0.000 0.447 65 V N 4.886 124.766 119.914 -0.056 0.000 2.656 65 V HA 0.500 4.620 4.120 0.000 0.000 0.307 65 V C -0.387 175.695 176.094 -0.019 0.000 1.051 65 V CA -0.445 61.836 62.300 -0.031 0.000 0.893 65 V CB 1.942 33.753 31.823 -0.019 0.000 0.999 65 V HN 1.151 nan 8.190 nan 0.000 0.426 66 D N 4.307 124.700 120.400 -0.012 0.000 2.348 66 D HA 0.055 4.695 4.640 0.000 0.000 0.259 66 D C -0.311 175.987 176.300 -0.003 0.000 1.296 66 D CA -0.125 53.870 54.000 -0.007 0.000 0.931 66 D CB 1.139 41.936 40.800 -0.005 0.000 1.067 66 D HN 0.366 nan 8.370 nan 0.000 0.503 67 S N 2.172 117.870 115.700 -0.003 0.000 2.497 67 S HA 0.537 5.007 4.470 0.000 0.000 0.193 67 S C 0.690 175.290 174.600 0.000 0.000 1.360 67 S CA -0.095 58.105 58.200 0.000 0.000 1.204 67 S CB 0.473 63.674 63.200 0.002 0.000 1.171 67 S HN 0.939 nan 8.310 nan 0.000 0.502 76 P HA 0.348 nan 4.420 nan 0.000 0.268 76 P C -1.578 175.714 177.300 -0.013 0.000 1.205 76 P CA -0.181 62.912 63.100 -0.011 0.000 0.771 76 P CB 0.488 32.180 31.700 -0.012 0.000 0.858 77 K N 0.521 120.909 120.400 -0.019 0.000 2.523 77 K HA 0.461 4.781 4.320 0.000 0.000 0.257 77 K C -1.213 175.365 176.600 -0.036 0.000 0.932 77 K CA -1.122 55.153 56.287 -0.020 0.000 0.812 77 K CB 1.105 33.599 32.500 -0.010 0.000 1.326 77 K HN -0.010 nan 8.250 nan 0.000 0.433 78 V N 3.932 123.824 119.914 -0.036 0.000 2.485 78 V HA 0.060 4.180 4.120 0.000 0.000 0.287 78 V C 1.441 177.505 176.094 -0.051 0.000 1.022 78 V CA 0.075 62.340 62.300 -0.059 0.000 1.067 78 V CB 0.543 32.343 31.823 -0.037 0.000 0.967 78 V HN 0.863 nan 8.190 nan 0.000 0.479 79 R N 3.888 124.325 120.500 -0.106 0.000 2.090 79 R HA 0.138 4.478 4.340 0.000 0.000 0.219 79 R C -0.024 176.321 176.300 0.075 0.000 1.100 79 R CA 0.714 56.790 56.100 -0.041 0.000 0.991 79 R CB 0.406 30.652 30.300 -0.090 0.000 0.893 79 R HN 0.821 nan 8.270 nan 0.000 0.443 80 Y N -2.927 117.380 120.300 0.012 0.000 2.689 80 Y HA 0.457 5.007 4.550 0.000 0.000 0.333 80 Y C -1.374 174.536 175.900 0.017 0.000 1.208 80 Y CA -1.351 56.756 58.100 0.012 0.000 1.055 80 Y CB 0.979 39.444 38.460 0.009 0.000 1.304 80 Y HN -0.073 nan 8.280 nan 0.000 0.455 81 T N -0.637 114.044 114.554 0.213 0.000 2.861 81 T HA 0.659 5.009 4.350 0.000 0.000 0.287 81 T C -1.125 173.694 174.700 0.198 0.000 1.003 81 T CA -0.812 61.370 62.100 0.137 0.000 0.977 81 T CB 1.989 70.902 68.868 0.074 0.000 0.996 81 T HN 0.773 nan 8.240 nan 0.000 0.448 82 Q N 1.388 121.300 119.800 0.187 0.000 2.301 82 Q HA 0.785 5.125 4.340 0.000 0.000 0.267 82 Q C -1.002 175.073 176.000 0.125 0.000 1.035 82 Q CA -1.140 54.753 55.803 0.150 0.000 0.856 82 Q CB 2.618 31.460 28.738 0.173 0.000 1.337 82 Q HN 0.659 nan 8.270 nan 0.000 0.450 83 V N 0.629 120.607 119.914 0.107 0.000 3.007 83 V HA 0.513 4.633 4.120 0.000 0.000 0.311 83 V C -1.500 174.696 176.094 0.170 0.000 1.120 83 V CA -0.980 61.398 62.300 0.130 0.000 0.980 83 V CB 2.573 34.451 31.823 0.092 0.000 1.033 83 V HN 0.754 nan 8.190 nan 0.000 0.429 84 W N 3.630 124.931 121.300 0.001 0.000 2.728 84 W HA 0.677 5.337 4.660 -0.000 0.000 0.324 84 W C -0.283 176.192 176.519 -0.074 0.000 1.012 84 W CA -0.669 56.639 57.345 -0.062 0.000 1.279 84 W CB 1.814 31.242 29.460 -0.053 0.000 1.289 84 W HN 0.757 nan 8.180 nan 0.000 0.418 85 S N 4.438 120.277 115.700 0.230 0.000 2.578 85 S HA 0.723 5.193 4.470 0.000 0.000 0.301 85 S C -0.895 173.744 174.600 0.065 0.000 1.091 85 S CA -0.427 57.887 58.200 0.190 0.000 1.032 85 S CB 2.448 65.728 63.200 0.134 0.000 1.064 85 S HN 0.493 nan 8.310 nan 0.000 0.508 86 H N 0.476 119.658 119.070 0.186 0.000 2.690 86 H HA 0.577 5.133 4.556 0.000 0.000 0.368 86 H C -1.548 173.844 175.328 0.106 0.000 1.150 86 H CA -0.627 55.515 56.048 0.157 0.000 1.174 86 H CB 2.118 31.952 29.762 0.121 0.000 1.684 86 H HN 0.730 nan 8.280 nan 0.000 0.538 87 D N 2.058 122.583 120.400 0.209 0.000 2.479 87 D HA 0.257 4.898 4.640 0.000 0.000 0.246 87 D C -1.358 175.018 176.300 0.126 0.000 1.336 87 D CA -0.431 53.653 54.000 0.140 0.000 0.967 87 D CB 1.338 42.198 40.800 0.099 0.000 1.275 87 D HN 0.196 nan 8.370 nan 0.000 0.577 88 V N 3.057 123.041 119.914 0.117 0.000 2.417 88 V HA 0.533 4.653 4.120 0.000 0.000 0.291 88 V C 0.380 176.532 176.094 0.096 0.000 1.024 88 V CA -0.659 61.705 62.300 0.105 0.000 0.861 88 V CB 1.755 33.639 31.823 0.101 0.000 0.985 88 V HN 0.573 nan 8.190 nan 0.000 0.436 89 T N 6.615 121.221 114.554 0.088 0.000 2.770 89 T HA 0.551 4.901 4.350 0.000 0.000 0.297 89 T C -0.311 174.444 174.700 0.091 0.000 0.997 89 T CA -0.180 61.971 62.100 0.085 0.000 0.949 89 T CB 0.256 69.163 68.868 0.064 0.000 0.941 89 T HN 0.298 nan 8.240 nan 0.000 0.457 90 I N 4.072 124.714 120.570 0.121 0.000 2.404 90 I HA 0.382 4.552 4.170 0.000 0.000 0.293 90 I C 0.270 176.485 176.117 0.164 0.000 0.992 90 I CA -1.017 60.362 61.300 0.131 0.000 1.149 90 I CB 1.615 39.692 38.000 0.129 0.000 1.315 90 I HN 0.274 nan 8.210 nan 0.000 0.446 91 V N 5.594 125.580 119.914 0.120 0.000 2.546 91 V HA 0.276 4.396 4.120 0.000 0.000 0.284 91 V C 1.454 177.635 176.094 0.145 0.000 1.050 91 V CA -0.263 62.097 62.300 0.100 0.000 0.981 91 V CB 1.320 33.179 31.823 0.059 0.000 0.990 91 V HN 0.964 nan 8.190 nan 0.000 0.474 92 A N 3.675 126.573 122.820 0.130 0.000 1.978 92 A HA -0.119 4.201 4.320 0.000 0.000 0.220 92 A C 1.182 178.860 177.584 0.157 0.000 1.170 92 A CA 1.649 53.808 52.037 0.203 0.000 0.636 92 A CB -0.280 18.751 19.000 0.052 0.000 0.810 92 A HN 0.842 nan 8.150 nan 0.000 0.448 93 N N 0.096 118.849 118.700 0.089 0.000 2.646 93 N HA 0.118 4.858 4.740 0.000 0.000 0.303 93 N C -0.795 174.743 175.510 0.046 0.000 1.921 93 N CA 0.318 53.405 53.050 0.062 0.000 0.872 93 N CB 0.994 39.509 38.487 0.046 0.000 1.327 93 N HN 0.452 nan 8.380 nan 0.000 0.492 94 S N -0.071 115.660 115.700 0.052 0.000 2.632 94 S HA 0.336 4.806 4.470 0.000 0.000 0.267 94 S C 0.977 175.595 174.600 0.029 0.000 1.276 94 S CA -0.496 57.727 58.200 0.039 0.000 0.998 94 S CB 1.051 64.278 63.200 0.045 0.000 0.953 94 S HN 0.284 nan 8.310 nan 0.000 0.547 95 T N -1.507 113.060 114.554 0.023 0.000 2.868 95 T HA 0.254 4.604 4.350 0.000 0.000 0.292 95 T C 0.976 175.683 174.700 0.011 0.000 1.028 95 T CA -0.578 61.531 62.100 0.015 0.000 1.059 95 T CB 0.704 69.580 68.868 0.014 0.000 0.991 95 T HN 0.787 nan 8.240 nan 0.000 0.531 96 E N 1.049 121.250 120.200 0.001 0.000 2.070 96 E HA -0.239 4.111 4.350 0.000 0.000 0.197 96 E C 2.305 178.906 176.600 0.002 0.000 1.004 96 E CA 1.445 57.840 56.400 -0.008 0.000 0.805 96 E CB -0.531 29.159 29.700 -0.017 0.000 0.744 96 E HN 0.845 nan 8.360 nan 0.000 0.451 97 A N 0.735 123.559 122.820 0.007 0.000 1.908 97 A HA -0.217 4.103 4.320 0.000 0.000 0.218 97 A C 2.354 179.953 177.584 0.024 0.000 1.181 97 A CA 2.137 54.183 52.037 0.015 0.000 0.627 97 A CB -0.887 18.121 19.000 0.013 0.000 0.818 97 A HN 0.388 nan 8.150 nan 0.000 0.445 98 S N -0.536 115.179 115.700 0.024 0.000 2.370 98 S HA -0.225 4.245 4.470 0.000 0.000 0.226 98 S C 2.167 176.792 174.600 0.041 0.000 1.033 98 S CA 1.776 59.995 58.200 0.031 0.000 1.011 98 S CB -0.284 62.934 63.200 0.030 0.000 0.852 98 S HN 0.611 nan 8.310 nan 0.000 0.457 99 R N 0.648 121.170 120.500 0.037 0.000 2.090 99 R HA 0.160 4.500 4.340 0.000 0.000 0.228 99 R C 2.599 178.941 176.300 0.071 0.000 1.110 99 R CA 1.151 57.278 56.100 0.046 0.000 0.973 99 R CB -0.211 30.100 30.300 0.018 0.000 0.869 99 R HN 0.366 nan 8.270 nan 0.000 0.440 100 K N 0.099 120.532 120.400 0.054 0.000 2.097 100 K HA -0.093 4.227 4.320 0.000 0.000 0.205 100 K C 2.140 178.823 176.600 0.138 0.000 1.050 100 K CA 1.399 57.739 56.287 0.088 0.000 0.938 100 K CB -0.047 32.478 32.500 0.041 0.000 0.718 100 K HN 0.050 nan 8.250 nan 0.000 0.442 101 S N 0.897 116.649 115.700 0.086 0.000 2.368 101 S HA -0.140 4.330 4.470 0.000 0.000 0.225 101 S C 1.884 176.525 174.600 0.069 0.000 1.030 101 S CA 1.024 59.265 58.200 0.069 0.000 0.999 101 S CB -0.227 63.001 63.200 0.046 0.000 0.844 101 S HN 0.335 nan 8.310 nan 0.000 0.459 102 L N 0.713 121.985 121.223 0.081 0.000 2.083 102 L HA 0.009 4.349 4.340 0.000 0.000 0.209 102 L C 1.986 178.909 176.870 0.089 0.000 1.083 102 L CA 2.007 56.893 54.840 0.076 0.000 0.752 102 L CB -1.139 40.968 42.059 0.081 0.000 0.899 102 L HN 0.552 nan 8.230 nan 0.000 0.433 103 Y N 0.332 120.636 120.300 0.007 0.000 2.109 103 Y HA -0.238 4.312 4.550 0.000 0.000 0.285 103 Y C 2.247 178.146 175.900 -0.002 0.000 1.131 103 Y CA 2.098 60.197 58.100 -0.002 0.000 1.121 103 Y CB -0.420 38.031 38.460 -0.016 0.000 0.987 103 Y HN 0.270 nan 8.280 nan 0.000 0.495 104 D N 0.392 120.785 120.400 -0.013 0.000 2.123 104 D HA -0.198 4.442 4.640 0.000 0.000 0.196 104 D C 2.283 178.514 176.300 -0.115 0.000 0.992 104 D CA 1.690 55.638 54.000 -0.087 0.000 0.833 104 D CB -0.454 40.374 40.800 0.048 0.000 0.954 104 D HN 0.425 nan 8.370 nan 0.000 0.455 105 L N 0.330 121.518 121.223 -0.058 0.000 2.093 105 L HA -0.137 4.203 4.340 0.000 0.000 0.208 105 L C 2.441 179.275 176.870 -0.061 0.000 1.085 105 L CA 1.101 55.916 54.840 -0.042 0.000 0.755 105 L CB -0.474 41.581 42.059 -0.006 0.000 0.904 105 L HN 0.024 nan 8.230 nan 0.000 0.435 106 T N -0.815 113.685 114.554 -0.090 0.000 2.777 106 T HA -0.212 4.138 4.350 0.000 0.000 0.266 106 T C 1.916 176.532 174.700 -0.140 0.000 1.040 106 T CA 1.207 63.259 62.100 -0.079 0.000 1.141 106 T CB -0.066 68.769 68.868 -0.054 0.000 0.868 106 T HN 0.219 nan 8.240 nan 0.000 0.444 107 K N 0.839 121.062 120.400 -0.295 0.000 2.103 107 K HA -0.098 4.222 4.320 0.000 0.000 0.207 107 K C 2.472 178.982 176.600 -0.150 0.000 1.048 107 K CA 1.346 57.457 56.287 -0.294 0.000 0.930 107 K CB -0.102 32.114 32.500 -0.475 0.000 0.716 107 K HN 0.159 nan 8.250 nan 0.000 0.444 108 S N 1.082 116.715 115.700 -0.113 0.000 2.345 108 S HA -0.126 4.344 4.470 0.000 0.000 0.220 108 S C 1.703 176.286 174.600 -0.028 0.000 1.031 108 S CA 1.033 59.199 58.200 -0.057 0.000 0.996 108 S CB -0.342 62.833 63.200 -0.041 0.000 0.882 108 S HN 0.294 nan 8.310 nan 0.000 0.445 109 L N 2.236 123.449 121.223 -0.017 0.000 2.021 109 L HA -0.111 4.229 4.340 0.000 0.000 0.215 109 L C 2.168 179.066 176.870 0.046 0.000 1.074 109 L CA 1.783 56.634 54.840 0.019 0.000 0.760 109 L CB -0.885 41.193 42.059 0.032 0.000 0.889 109 L HN 0.156 nan 8.230 nan 0.000 0.433 110 V N -0.063 119.875 119.914 0.040 0.000 2.358 110 V HA -0.237 3.883 4.120 0.000 0.000 0.246 110 V C 2.706 178.818 176.094 0.030 0.000 1.047 110 V CA 1.557 63.895 62.300 0.064 0.000 1.035 110 V CB -1.282 30.531 31.823 -0.016 0.000 0.658 110 V HN 0.626 nan 8.190 nan 0.000 0.452 111 A N 0.168 122.982 122.820 -0.009 0.000 2.168 111 A HA -0.034 4.286 4.320 0.000 0.000 0.215 111 A C 1.517 179.106 177.584 0.007 0.000 1.152 111 A CA 1.080 53.110 52.037 -0.012 0.000 0.716 111 A CB -0.818 18.163 19.000 -0.032 0.000 0.794 111 A HN 0.626 nan 8.150 nan 0.000 0.465 112 T N -2.231 112.334 114.554 0.018 0.000 2.930 112 T HA 0.245 4.595 4.350 0.000 0.000 0.306 112 T C 1.056 175.773 174.700 0.030 0.000 1.045 112 T CA 0.252 62.364 62.100 0.020 0.000 1.134 112 T CB 1.107 69.988 68.868 0.021 0.000 0.961 112 T HN 0.136 nan 8.240 nan 0.000 0.545 113 S N 1.608 117.321 115.700 0.022 0.000 2.402 113 S HA -0.204 4.266 4.470 0.000 0.000 0.233 113 S C 2.019 176.634 174.600 0.025 0.000 1.030 113 S CA 1.424 59.638 58.200 0.023 0.000 1.003 113 S CB -0.465 62.744 63.200 0.015 0.000 0.813 113 S HN 0.868 nan 8.310 nan 0.000 0.477 114 Q N 0.322 120.135 119.800 0.022 0.000 2.096 114 Q HA -0.104 4.236 4.340 0.000 0.000 0.204 114 Q C 1.993 178.008 176.000 0.025 0.000 0.982 114 Q CA 1.363 57.177 55.803 0.018 0.000 0.850 114 Q CB -0.061 28.685 28.738 0.014 0.000 0.901 114 Q HN 0.407 nan 8.270 nan 0.000 0.422 115 V N 0.246 120.187 119.914 0.045 0.000 2.649 115 V HA -0.163 3.957 4.120 0.000 0.000 0.248 115 V C 2.006 178.156 176.094 0.094 0.000 1.054 115 V CA 1.646 63.989 62.300 0.071 0.000 1.073 115 V CB -0.349 31.545 31.823 0.119 0.000 0.699 115 V HN 0.413 nan 8.190 nan 0.000 0.463 116 E N 0.553 120.807 120.200 0.090 0.000 2.085 116 E HA -0.289 4.061 4.350 0.000 0.000 0.194 116 E C 1.716 178.347 176.600 0.051 0.000 0.994 116 E CA 1.879 58.331 56.400 0.086 0.000 0.801 116 E CB -0.039 29.699 29.700 0.064 0.000 0.743 116 E HN 0.615 nan 8.360 nan 0.000 0.453 117 D N -0.014 120.404 120.400 0.030 0.000 2.144 117 D HA -0.135 4.505 4.640 0.000 0.000 0.200 117 D C 1.760 178.058 176.300 -0.003 0.000 0.978 117 D CA 0.501 54.508 54.000 0.012 0.000 0.833 117 D CB -0.108 40.696 40.800 0.007 0.000 0.961 117 D HN 0.154 nan 8.370 nan 0.000 0.470 118 L N 0.090 121.307 121.223 -0.010 0.000 2.046 118 L HA -0.103 4.237 4.340 0.000 0.000 0.208 118 L C 1.918 178.749 176.870 -0.066 0.000 1.077 118 L CA 1.451 56.266 54.840 -0.041 0.000 0.747 118 L CB -0.311 41.717 42.059 -0.051 0.000 0.896 118 L HN -0.060 nan 8.230 nan 0.000 0.432 119 V N -1.692 118.188 119.914 -0.056 0.000 2.379 119 V HA -0.125 3.995 4.120 0.000 0.000 0.243 119 V C 2.317 178.397 176.094 -0.023 0.000 1.035 119 V CA 1.325 63.577 62.300 -0.081 0.000 1.035 119 V CB -0.038 31.747 31.823 -0.062 0.000 0.673 119 V HN 0.275 nan 8.190 nan 0.000 0.457 120 V N 0.499 120.422 119.914 0.014 0.000 2.591 120 V HA -0.007 4.113 4.120 0.000 0.000 0.249 120 V C 1.516 177.609 176.094 -0.001 0.000 1.053 120 V CA 1.532 63.843 62.300 0.018 0.000 1.068 120 V CB -0.463 31.381 31.823 0.036 0.000 0.689 120 V HN 0.571 nan 8.190 nan 0.000 0.462 121 N N -0.826 117.869 118.700 -0.009 0.000 2.143 121 N HA 0.298 5.038 4.740 0.000 0.000 0.222 121 N C 0.558 176.053 175.510 -0.025 0.000 1.264 121 N CA 0.009 53.050 53.050 -0.015 0.000 0.897 121 N CB 1.441 39.924 38.487 -0.007 0.000 1.092 121 N HN 0.282 nan 8.380 nan 0.000 0.516 122 L N -0.001 121.201 121.223 -0.035 0.000 4.040 122 L HA -0.181 4.159 4.340 0.000 0.000 0.410 122 L C -0.646 176.203 176.870 -0.036 0.000 1.187 122 L CA 0.125 54.939 54.840 -0.044 0.000 0.956 122 L CB -2.143 39.888 42.059 -0.046 0.000 2.022 122 L HN -0.142 nan 8.230 nan 0.000 0.897 123 V N 0.484 120.381 119.914 -0.028 0.000 2.455 123 V HA 0.281 4.402 4.120 0.000 0.000 0.273 123 V C -1.366 174.713 176.094 -0.025 0.000 1.045 123 V CA -1.134 61.153 62.300 -0.022 0.000 0.976 123 V CB 0.790 32.605 31.823 -0.014 0.000 0.993 123 V HN -0.034 nan 8.190 nan 0.000 0.475 124 P HA 0.159 nan 4.420 nan 0.000 0.270 124 P C -0.209 177.080 177.300 -0.018 0.000 1.223 124 P CA -0.283 62.801 63.100 -0.026 0.000 0.785 124 P CB 0.488 32.174 31.700 -0.024 0.000 0.923 125 L N 0.795 122.008 121.223 -0.018 0.000 2.439 125 L HA 0.523 4.863 4.340 0.000 0.000 0.269 125 L C 1.009 177.874 176.870 -0.008 0.000 1.179 125 L CA 0.228 55.061 54.840 -0.010 0.000 0.828 125 L CB -0.300 41.754 42.059 -0.008 0.000 1.106 125 L HN 0.686 nan 8.230 nan 0.000 0.467 126 G N 2.212 111.010 108.800 -0.005 0.000 2.673 126 G HA2 0.045 4.005 3.960 0.000 0.000 0.566 126 G HA3 0.045 4.005 3.960 0.000 0.000 0.566 126 G C -0.993 173.905 174.900 -0.003 0.000 1.170 126 G CA -0.789 44.309 45.100 -0.004 0.000 1.242 126 G HN 0.683 nan 8.290 nan 0.000 0.568 127 R N 0.000 120.499 120.500 -0.002 0.000 2.786 127 R HA 0.000 4.340 4.340 0.000 0.000 0.208 127 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 127 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 127 R HN 0.000 nan 8.270 nan 0.000 0.535