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_D DATA FIRST_RESID 0 DATA SEQUENCE MSKTIVLSVG EATRTLTEIQ STADRQIFEE KVGPLVGRLR LTASLRQNGA DATA SEQUENCE KTAYRVNLKL DQADVVDSGX XXXXXLPKVR YTQVWSHDVT IVANSTEASR DATA SEQUENCE KSLYDLTKSL VATSQVEDLV VNLVPLGR 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.306 176.300 0.010 0.000 1.140 0 M CA 0.000 55.304 55.300 0.007 0.000 0.988 0 M CB 0.000 32.602 32.600 0.003 0.000 1.302 1 S N 2.099 117.805 115.700 0.010 0.000 2.584 1 S HA 0.396 4.865 4.470 -0.001 0.000 0.270 1 S C -0.082 174.539 174.600 0.035 0.000 1.346 1 S CA -0.525 57.681 58.200 0.011 0.000 1.018 1 S CB 0.647 63.847 63.200 0.000 0.000 0.899 1 S HN 0.209 nan 8.310 nan 0.000 0.542 2 K N 1.637 122.066 120.400 0.049 0.000 2.185 2 K HA 0.447 4.766 4.320 -0.001 0.000 0.271 2 K C 0.471 177.198 176.600 0.212 0.000 1.013 2 K CA -0.154 56.200 56.287 0.113 0.000 0.943 2 K CB 1.232 33.812 32.500 0.134 0.000 0.998 2 K HN 0.968 nan 8.250 nan 0.000 0.468 3 T N -1.394 113.280 114.554 0.201 0.000 2.883 3 T HA 0.667 5.016 4.350 -0.001 0.000 0.296 3 T C -0.486 174.225 174.700 0.018 0.000 1.117 3 T CA -0.902 61.305 62.100 0.180 0.000 1.006 3 T CB 1.348 70.267 68.868 0.084 0.000 1.191 3 T HN 0.516 nan 8.240 nan 0.000 0.508 4 I N 1.722 122.223 120.570 -0.115 0.000 2.499 4 I HA 0.647 4.816 4.170 -0.001 0.000 0.288 4 I C -1.519 174.528 176.117 -0.118 0.000 1.048 4 I CA -1.189 59.987 61.300 -0.206 0.000 1.062 4 I CB 1.706 39.448 38.000 -0.429 0.000 1.238 4 I HN 0.612 nan 8.210 nan 0.000 0.426 5 V N 8.018 127.880 119.914 -0.086 0.000 2.347 5 V HA 0.411 4.530 4.120 -0.001 0.000 0.280 5 V C 0.033 176.089 176.094 -0.063 0.000 1.021 5 V CA -0.521 61.746 62.300 -0.056 0.000 0.847 5 V CB 1.216 33.017 31.823 -0.036 0.000 0.990 5 V HN 0.526 nan 8.190 nan 0.000 0.444 6 L N 4.554 125.742 121.223 -0.057 0.000 2.322 6 L HA 0.697 5.037 4.340 -0.001 0.000 0.279 6 L C 0.267 177.112 176.870 -0.041 0.000 1.036 6 L CA -0.238 54.568 54.840 -0.058 0.000 0.807 6 L CB 2.002 44.023 42.059 -0.062 0.000 1.226 6 L HN 0.752 nan 8.230 nan 0.000 0.433 7 S N 1.344 117.020 115.700 -0.039 0.000 2.519 7 S HA 0.661 5.130 4.470 -0.001 0.000 0.309 7 S C -0.671 173.912 174.600 -0.028 0.000 1.100 7 S CA -0.764 57.419 58.200 -0.029 0.000 1.059 7 S CB 1.876 65.061 63.200 -0.025 0.000 1.008 7 S HN 0.240 nan 8.310 nan 0.000 0.478 8 V N 3.722 123.624 119.914 -0.020 0.000 2.275 8 V HA 0.681 4.800 4.120 -0.001 0.000 0.272 8 V C 1.296 177.384 176.094 -0.011 0.000 1.028 8 V CA 0.448 62.739 62.300 -0.016 0.000 0.810 8 V CB -0.306 31.510 31.823 -0.011 0.000 1.043 8 V HN 1.467 nan 8.190 nan 0.000 0.453 9 G N 4.931 113.724 108.800 -0.011 0.000 2.574 9 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.301 9 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.301 9 G C 0.802 175.697 174.900 -0.008 0.000 1.166 9 G CA 0.604 45.699 45.100 -0.008 0.000 0.971 9 G HN 0.529 nan 8.290 nan 0.000 0.542 10 E N 1.328 121.524 120.200 -0.006 0.000 2.122 10 E HA 0.350 4.699 4.350 -0.001 0.000 0.190 10 E C 1.847 178.443 176.600 -0.006 0.000 0.977 10 E CA 0.933 57.330 56.400 -0.005 0.000 0.820 10 E CB -0.642 29.056 29.700 -0.003 0.000 0.770 10 E HN 1.080 nan 8.360 nan 0.000 0.462 11 A N 1.945 124.762 122.820 -0.005 0.000 2.462 11 A HA 0.316 4.635 4.320 -0.001 0.000 0.243 11 A C 0.567 178.145 177.584 -0.009 0.000 1.076 11 A CA 0.190 52.224 52.037 -0.005 0.000 0.773 11 A CB 0.003 19.002 19.000 -0.003 0.000 1.010 11 A HN 0.176 nan 8.150 nan 0.000 0.493 12 T N 0.255 114.804 114.554 -0.009 0.000 2.912 12 T HA 0.794 5.143 4.350 -0.001 0.000 0.288 12 T C -0.577 174.117 174.700 -0.010 0.000 1.030 12 T CA -1.046 61.046 62.100 -0.012 0.000 1.020 12 T CB 1.374 70.234 68.868 -0.013 0.000 1.056 12 T HN 0.567 nan 8.240 nan 0.000 0.480 13 R N 1.674 122.166 120.500 -0.013 0.000 2.483 13 R HA 0.475 4.814 4.340 -0.001 0.000 0.303 13 R C -0.990 175.304 176.300 -0.010 0.000 0.987 13 R CA -0.605 55.490 56.100 -0.008 0.000 0.881 13 R CB 1.767 32.062 30.300 -0.009 0.000 1.177 13 R HN 0.801 nan 8.270 nan 0.000 0.451 14 T N 4.433 118.987 114.554 0.000 0.000 2.743 14 T HA 0.430 4.779 4.350 -0.001 0.000 0.292 14 T C 0.028 174.745 174.700 0.028 0.000 0.972 14 T CA -0.516 61.588 62.100 0.007 0.000 0.967 14 T CB 0.709 69.583 68.868 0.011 0.000 0.926 14 T HN 0.142 nan 8.240 nan 0.000 0.459 15 L N 3.786 125.031 121.223 0.036 0.000 2.282 15 L HA 0.456 4.795 4.340 -0.001 0.000 0.288 15 L C 0.724 177.716 176.870 0.204 0.000 1.033 15 L CA -0.276 54.625 54.840 0.101 0.000 0.807 15 L CB 1.330 43.441 42.059 0.087 0.000 1.209 15 L HN 0.562 nan 8.230 nan 0.000 0.423 16 T N 1.553 116.222 114.554 0.192 0.000 2.867 16 T HA 0.275 4.624 4.350 -0.001 0.000 0.282 16 T C -0.141 174.629 174.700 0.116 0.000 1.000 16 T CA -0.632 61.574 62.100 0.178 0.000 1.042 16 T CB 1.365 70.278 68.868 0.076 0.000 0.973 16 T HN 0.516 nan 8.240 nan 0.000 0.465 17 E N 2.755 122.936 120.200 -0.031 0.000 2.376 17 E HA 0.287 4.636 4.350 -0.001 0.000 0.266 17 E C -0.069 176.389 176.600 -0.236 0.000 1.009 17 E CA -0.356 55.766 56.400 -0.464 0.000 0.902 17 E CB 0.371 29.707 29.700 -0.606 0.000 0.972 17 E HN 0.574 nan 8.360 nan 0.000 0.439 18 I N 0.410 120.837 120.570 -0.239 0.000 3.133 18 I HA 0.442 4.611 4.170 -0.001 0.000 0.311 18 I C -0.320 175.712 176.117 -0.141 0.000 1.072 18 I CA -1.308 59.911 61.300 -0.134 0.000 1.015 18 I CB 1.533 39.487 38.000 -0.077 0.000 1.233 18 I HN 0.373 nan 8.210 nan 0.000 0.473 19 Q N 2.327 122.073 119.800 -0.090 0.000 2.392 19 Q HA 0.415 4.755 4.340 -0.001 0.000 0.262 19 Q C -0.624 175.336 176.000 -0.067 0.000 1.003 19 Q CA 0.260 56.018 55.803 -0.075 0.000 0.888 19 Q CB 0.877 29.586 28.738 -0.049 0.000 1.260 19 Q HN 0.902 nan 8.270 nan 0.000 0.435 20 S N 0.457 116.121 115.700 -0.060 0.000 2.776 20 S HA 0.711 5.180 4.470 -0.001 0.000 0.292 20 S C -0.499 174.085 174.600 -0.027 0.000 1.187 20 S CA -0.406 57.769 58.200 -0.042 0.000 0.834 20 S CB 0.484 63.653 63.200 -0.052 0.000 1.199 20 S HN 0.765 nan 8.310 nan 0.000 0.514 21 T N -1.461 113.084 114.554 -0.014 0.000 2.726 21 T HA 0.595 4.944 4.350 -0.001 0.000 0.294 21 T C 1.548 176.244 174.700 -0.005 0.000 1.013 21 T CA -0.217 61.879 62.100 -0.006 0.000 0.996 21 T CB 0.149 69.018 68.868 0.001 0.000 1.016 21 T HN 1.195 nan 8.240 nan 0.000 0.529 22 A N 0.788 123.608 122.820 -0.000 0.000 1.969 22 A HA -0.061 4.258 4.320 -0.001 0.000 0.218 22 A C 2.017 179.607 177.584 0.010 0.000 1.169 22 A CA 1.481 53.520 52.037 0.003 0.000 0.635 22 A CB -0.865 18.137 19.000 0.005 0.000 0.810 22 A HN 0.988 nan 8.150 nan 0.000 0.445 23 D N -0.141 120.268 120.400 0.015 0.000 2.349 23 D HA -0.040 4.599 4.640 -0.001 0.000 0.224 23 D C 0.564 176.882 176.300 0.030 0.000 1.029 23 D CA 0.277 54.292 54.000 0.024 0.000 0.879 23 D CB -0.107 40.708 40.800 0.025 0.000 0.906 23 D HN 0.708 nan 8.370 nan 0.000 0.528 24 R N -1.221 119.293 120.500 0.023 0.000 2.680 24 R HA 0.442 4.781 4.340 -0.001 0.000 0.269 24 R C -1.237 175.071 176.300 0.013 0.000 1.026 24 R CA -0.937 55.182 56.100 0.031 0.000 0.889 24 R CB 0.996 31.317 30.300 0.035 0.000 1.241 24 R HN -0.183 nan 8.270 nan 0.000 0.463 25 Q N 1.418 121.236 119.800 0.030 0.000 2.222 25 Q HA 0.557 4.896 4.340 -0.001 0.000 0.252 25 Q C -0.614 175.378 176.000 -0.014 0.000 0.926 25 Q CA -0.743 55.047 55.803 -0.021 0.000 0.899 25 Q CB 2.172 30.951 28.738 0.069 0.000 1.250 25 Q HN 0.442 nan 8.270 nan 0.000 0.441 26 I N 2.094 122.569 120.570 -0.159 0.000 2.533 26 I HA 0.419 4.588 4.170 -0.001 0.000 0.290 26 I C -1.157 174.792 176.117 -0.281 0.000 1.056 26 I CA -0.644 60.605 61.300 -0.085 0.000 1.057 26 I CB 1.196 39.171 38.000 -0.042 0.000 1.240 26 I HN 0.456 nan 8.210 nan 0.000 0.423 27 F N 3.742 123.698 119.950 0.009 0.000 2.532 27 F HA 0.551 5.078 4.527 -0.001 0.000 0.321 27 F C 0.089 175.893 175.800 0.007 0.000 1.089 27 F CA -0.601 57.402 58.000 0.005 0.000 0.926 27 F CB 1.952 40.953 39.000 0.001 0.000 1.168 27 F HN 0.390 nan 8.300 nan 0.000 0.459 28 E N 1.846 122.149 120.200 0.171 0.000 2.308 28 E HA 0.176 4.525 4.350 -0.001 0.000 0.275 28 E C -1.487 175.162 176.600 0.082 0.000 0.890 28 E CA -0.711 55.748 56.400 0.099 0.000 0.754 28 E CB 1.763 31.494 29.700 0.052 0.000 1.207 28 E HN 0.721 nan 8.360 nan 0.000 0.426 29 E N 3.880 124.117 120.200 0.061 0.000 2.159 29 E HA 0.040 4.389 4.350 -0.001 0.000 0.272 29 E C -0.631 175.987 176.600 0.030 0.000 1.138 29 E CA 0.026 56.451 56.400 0.042 0.000 0.915 29 E CB 0.444 30.162 29.700 0.030 0.000 1.028 29 E HN 0.278 nan 8.360 nan 0.000 0.423 30 K N 4.296 124.713 120.400 0.028 0.000 2.307 30 K HA 0.124 4.444 4.320 -0.001 0.000 0.240 30 K C -0.467 176.140 176.600 0.013 0.000 1.214 30 K CA -0.229 56.069 56.287 0.018 0.000 1.149 30 K CB -0.057 32.453 32.500 0.017 0.000 1.668 30 K HN 0.297 nan 8.250 nan 0.000 0.314 31 V N -2.556 117.364 119.914 0.011 0.000 3.049 31 V HA 0.890 5.009 4.120 -0.001 0.000 0.309 31 V C 0.231 176.327 176.094 0.004 0.000 1.148 31 V CA -0.206 62.097 62.300 0.007 0.000 0.990 31 V CB 1.412 33.239 31.823 0.007 0.000 1.039 31 V HN 0.690 nan 8.190 nan 0.000 0.430 32 G N 3.318 112.118 108.800 0.001 0.000 2.584 32 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.229 32 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.229 32 G C -2.402 172.497 174.900 -0.002 0.000 1.320 32 G CA -0.126 44.973 45.100 -0.001 0.000 0.891 32 G HN 1.187 nan 8.290 nan 0.000 0.573 33 P HA 0.429 nan 4.420 nan 0.000 0.272 33 P C 1.403 178.701 177.300 -0.003 0.000 1.240 33 P CA -0.552 62.545 63.100 -0.004 0.000 0.791 33 P CB 0.208 31.904 31.700 -0.007 0.000 0.978 34 L N -0.222 121.000 121.223 -0.002 0.000 2.353 34 L HA -0.043 4.297 4.340 -0.001 0.000 0.220 34 L C 1.167 178.036 176.870 -0.001 0.000 1.133 34 L CA 0.613 55.453 54.840 -0.001 0.000 0.798 34 L CB -0.728 41.330 42.059 -0.001 0.000 0.922 34 L HN 0.235 nan 8.230 nan 0.000 0.445 35 V N -2.999 116.913 119.914 -0.004 0.000 2.617 35 V HA 0.766 4.885 4.120 -0.001 0.000 0.298 35 V C 1.102 177.190 176.094 -0.010 0.000 1.048 35 V CA -0.289 62.008 62.300 -0.006 0.000 0.964 35 V CB 0.921 32.739 31.823 -0.009 0.000 1.004 35 V HN 0.355 nan 8.190 nan 0.000 0.466 36 G N 2.595 111.389 108.800 -0.010 0.000 2.168 36 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.257 36 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.257 36 G C 0.377 175.272 174.900 -0.008 0.000 0.997 36 G CA 0.594 45.684 45.100 -0.016 0.000 0.708 36 G HN 0.958 nan 8.290 nan 0.000 0.520 37 R N -0.851 119.650 120.500 0.002 0.000 2.590 37 R HA 0.396 4.735 4.340 -0.001 0.000 0.274 37 R C 0.719 177.031 176.300 0.021 0.000 1.061 37 R CA -0.704 55.402 56.100 0.010 0.000 1.081 37 R CB 0.595 30.904 30.300 0.014 0.000 0.984 37 R HN 0.255 nan 8.270 nan 0.000 0.448 38 L N 2.699 123.937 121.223 0.025 0.000 2.455 38 L HA 0.107 4.447 4.340 -0.001 0.000 0.272 38 L C 0.003 176.904 176.870 0.052 0.000 1.174 38 L CA 0.901 55.763 54.840 0.036 0.000 0.869 38 L CB 0.263 42.340 42.059 0.031 0.000 1.130 38 L HN 0.514 nan 8.230 nan 0.000 0.474 39 R N 4.571 125.109 120.500 0.064 0.000 2.575 39 R HA 0.614 4.954 4.340 -0.001 0.000 0.293 39 R C -1.960 174.400 176.300 0.100 0.000 0.983 39 R CA -0.877 55.273 56.100 0.083 0.000 0.887 39 R CB 1.384 31.725 30.300 0.068 0.000 1.184 39 R HN 0.643 nan 8.270 nan 0.000 0.445 40 L N 3.258 124.564 121.223 0.139 0.000 2.325 40 L HA 0.502 4.841 4.340 -0.001 0.000 0.281 40 L C -1.183 175.809 176.870 0.203 0.000 1.004 40 L CA 0.102 55.029 54.840 0.145 0.000 0.823 40 L CB 2.183 44.297 42.059 0.092 0.000 1.236 40 L HN 0.628 nan 8.230 nan 0.000 0.415 41 T N 4.606 119.253 114.554 0.155 0.000 2.771 41 T HA 0.823 5.172 4.350 -0.001 0.000 0.281 41 T C -0.286 174.500 174.700 0.143 0.000 0.982 41 T CA -0.364 61.822 62.100 0.144 0.000 0.978 41 T CB 1.344 70.273 68.868 0.101 0.000 0.930 41 T HN 0.761 nan 8.240 nan 0.000 0.447 42 A N 2.767 125.681 122.820 0.158 0.000 2.350 42 A HA 0.897 5.216 4.320 -0.001 0.000 0.324 42 A C 0.022 177.667 177.584 0.102 0.000 1.118 42 A CA -0.791 51.324 52.037 0.130 0.000 0.783 42 A CB 1.235 20.326 19.000 0.152 0.000 1.236 42 A HN 0.920 nan 8.150 nan 0.000 0.457 43 S N 0.939 116.690 115.700 0.086 0.000 2.588 43 S HA 0.746 5.215 4.470 -0.001 0.000 0.275 43 S C -1.550 173.094 174.600 0.073 0.000 1.130 43 S CA -0.606 57.639 58.200 0.074 0.000 0.855 43 S CB 1.561 64.802 63.200 0.068 0.000 1.116 43 S HN 1.683 nan 8.310 nan 0.000 0.472 44 L N 1.733 122.999 121.223 0.073 0.000 2.404 44 L HA 0.689 5.029 4.340 -0.001 0.000 0.272 44 L C -0.766 176.173 176.870 0.115 0.000 0.980 44 L CA -0.236 54.657 54.840 0.089 0.000 0.836 44 L CB 1.485 43.580 42.059 0.060 0.000 1.238 44 L HN 0.926 nan 8.230 nan 0.000 0.408 45 R N 3.050 123.633 120.500 0.138 0.000 2.807 45 R HA 0.566 4.906 4.340 -0.001 0.000 0.276 45 R C -1.292 175.084 176.300 0.128 0.000 0.979 45 R CA -0.830 55.337 56.100 0.113 0.000 0.928 45 R CB 2.543 32.885 30.300 0.070 0.000 1.191 45 R HN 0.675 nan 8.270 nan 0.000 0.471 46 Q N 1.915 121.741 119.800 0.043 0.000 2.309 46 Q HA 0.208 4.547 4.340 -0.001 0.000 0.264 46 Q C -0.616 175.323 176.000 -0.100 0.000 1.008 46 Q CA -0.959 54.769 55.803 -0.124 0.000 0.853 46 Q CB 1.323 29.961 28.738 -0.167 0.000 1.314 46 Q HN 0.611 nan 8.270 nan 0.000 0.448 47 N N 1.815 120.433 118.700 -0.137 0.000 2.317 47 N HA 0.055 4.794 4.740 -0.001 0.000 0.245 47 N C 0.923 176.388 175.510 -0.074 0.000 1.294 47 N CA 0.449 53.451 53.050 -0.081 0.000 0.924 47 N CB -0.046 38.398 38.487 -0.070 0.000 1.186 47 N HN 0.710 nan 8.380 nan 0.000 0.495 48 G N -0.849 107.923 108.800 -0.047 0.000 2.446 48 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.217 48 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.217 48 G C 1.240 176.113 174.900 -0.044 0.000 1.168 48 G CA 1.382 46.460 45.100 -0.037 0.000 0.771 48 G HN 0.835 nan 8.290 nan 0.000 0.551 49 A N -0.062 122.729 122.820 -0.049 0.000 2.206 49 A HA 0.262 4.581 4.320 -0.001 0.000 0.211 49 A C 1.405 178.947 177.584 -0.070 0.000 1.158 49 A CA 1.194 53.202 52.037 -0.049 0.000 0.761 49 A CB -0.324 18.651 19.000 -0.041 0.000 0.801 49 A HN 0.456 nan 8.150 nan 0.000 0.473 50 K N -1.154 119.182 120.400 -0.107 0.000 3.016 50 K HA -0.192 4.127 4.320 -0.001 0.000 0.262 50 K C 0.743 177.237 176.600 -0.176 0.000 1.043 50 K CA 1.070 57.258 56.287 -0.164 0.000 0.761 50 K CB -2.518 29.917 32.500 -0.108 0.000 1.230 50 K HN 0.790 nan 8.250 nan 0.000 0.485 51 T N -3.268 111.196 114.554 -0.151 0.000 3.022 51 T HA 0.492 4.841 4.350 -0.001 0.000 0.250 51 T C 0.518 175.147 174.700 -0.118 0.000 1.060 51 T CA 0.250 62.288 62.100 -0.104 0.000 1.013 51 T CB 0.642 69.478 68.868 -0.053 0.000 0.982 51 T HN 0.424 nan 8.240 nan 0.000 0.508 52 A N 0.110 122.809 122.820 -0.201 0.000 2.587 52 A HA 0.737 5.056 4.320 -0.001 0.000 0.293 52 A C -1.977 175.436 177.584 -0.286 0.000 1.087 52 A CA -1.126 50.827 52.037 -0.140 0.000 0.692 52 A CB 1.089 20.072 19.000 -0.029 0.000 1.291 52 A HN 0.305 nan 8.150 nan 0.000 0.407 53 Y N 0.493 120.804 120.300 0.019 0.000 2.509 53 Y HA 0.698 5.248 4.550 -0.001 0.000 0.341 53 Y C 0.431 176.347 175.900 0.027 0.000 1.038 53 Y CA -0.838 57.275 58.100 0.021 0.000 1.089 53 Y CB 1.653 40.124 38.460 0.020 0.000 1.241 53 Y HN 0.501 nan 8.280 nan 0.000 0.468 54 R N 1.798 122.408 120.500 0.184 0.000 2.310 54 R HA 0.474 4.814 4.340 -0.001 0.000 0.324 54 R C -1.415 174.961 176.300 0.126 0.000 0.955 54 R CA -0.891 55.286 56.100 0.128 0.000 0.830 54 R CB 1.421 31.773 30.300 0.087 0.000 1.154 54 R HN 0.442 nan 8.270 nan 0.000 0.458 55 V N 4.135 124.115 119.914 0.109 0.000 2.432 55 V HA 0.245 4.364 4.120 -0.001 0.000 0.275 55 V C -0.043 176.112 176.094 0.101 0.000 1.043 55 V CA -0.658 61.696 62.300 0.090 0.000 0.925 55 V CB 1.228 33.091 31.823 0.067 0.000 0.985 55 V HN 0.546 nan 8.190 nan 0.000 0.466 56 N N 5.019 123.778 118.700 0.099 0.000 2.392 56 N HA 0.698 5.437 4.740 -0.001 0.000 0.283 56 N C -1.054 174.531 175.510 0.124 0.000 1.003 56 N CA -0.357 52.762 53.050 0.116 0.000 0.892 56 N CB 1.919 40.465 38.487 0.098 0.000 1.193 56 N HN 0.527 nan 8.380 nan 0.000 0.487 57 L N 1.080 122.406 121.223 0.172 0.000 2.386 57 L HA 0.564 4.903 4.340 -0.001 0.000 0.271 57 L C -0.115 176.904 176.870 0.248 0.000 0.993 57 L CA -0.716 54.231 54.840 0.177 0.000 0.819 57 L CB 2.275 44.407 42.059 0.121 0.000 1.294 57 L HN 0.299 nan 8.230 nan 0.000 0.414 58 K N 3.494 124.010 120.400 0.192 0.000 2.668 58 K HA 0.384 4.704 4.320 -0.001 0.000 0.246 58 K C -1.866 174.828 176.600 0.158 0.000 0.976 58 K CA -0.703 55.691 56.287 0.179 0.000 0.902 58 K CB 1.890 34.467 32.500 0.129 0.000 1.172 58 K HN 0.387 nan 8.250 nan 0.000 0.452 59 L N 4.426 125.756 121.223 0.178 0.000 2.260 59 L HA 0.364 4.703 4.340 -0.001 0.000 0.289 59 L C -1.050 175.902 176.870 0.137 0.000 1.057 59 L CA 0.198 55.121 54.840 0.138 0.000 0.811 59 L CB 0.910 43.044 42.059 0.125 0.000 1.184 59 L HN 0.516 nan 8.230 nan 0.000 0.429 60 D N 5.016 125.479 120.400 0.106 0.000 2.280 60 D HA 0.218 4.857 4.640 -0.001 0.000 0.236 60 D C -0.718 175.629 176.300 0.078 0.000 1.082 60 D CA 0.030 54.085 54.000 0.092 0.000 0.834 60 D CB 1.598 42.443 40.800 0.074 0.000 1.100 60 D HN 0.525 nan 8.370 nan 0.000 0.486 61 Q N 1.516 121.366 119.800 0.084 0.000 2.381 61 Q HA 0.560 4.899 4.340 -0.001 0.000 0.263 61 Q C -1.351 174.673 176.000 0.039 0.000 1.030 61 Q CA -0.812 55.029 55.803 0.063 0.000 0.772 61 Q CB 1.332 30.120 28.738 0.083 0.000 1.232 61 Q HN 0.509 nan 8.270 nan 0.000 0.476 62 A N 3.589 126.405 122.820 -0.007 0.000 2.331 62 A HA 0.240 4.559 4.320 -0.001 0.000 0.283 62 A C -0.494 176.989 177.584 -0.168 0.000 1.142 62 A CA -0.496 51.498 52.037 -0.072 0.000 0.812 62 A CB 0.757 19.726 19.000 -0.052 0.000 1.074 62 A HN 0.806 nan 8.150 nan 0.000 0.497 63 D N 2.651 122.811 120.400 -0.400 0.000 2.347 63 D HA 0.365 5.004 4.640 -0.001 0.000 0.235 63 D C -0.862 175.238 176.300 -0.333 0.000 1.149 63 D CA 0.144 53.847 54.000 -0.495 0.000 0.850 63 D CB 1.062 41.187 40.800 -1.126 0.000 1.061 63 D HN 0.151 nan 8.370 nan 0.000 0.487 64 V N 4.390 124.196 119.914 -0.180 0.000 2.427 64 V HA 0.252 4.372 4.120 -0.001 0.000 0.286 64 V C 0.349 176.394 176.094 -0.081 0.000 1.034 64 V CA -0.785 61.449 62.300 -0.109 0.000 0.893 64 V CB 1.590 33.372 31.823 -0.068 0.000 0.982 64 V HN 0.419 nan 8.190 nan 0.000 0.452 65 V N 0.964 120.842 119.914 -0.060 0.000 2.409 65 V HA 0.667 4.787 4.120 -0.001 0.000 0.291 65 V C -0.677 175.405 176.094 -0.021 0.000 1.020 65 V CA -0.482 61.798 62.300 -0.033 0.000 0.848 65 V CB 1.669 33.480 31.823 -0.020 0.000 0.990 65 V HN 0.779 nan 8.190 nan 0.000 0.430 66 D N 3.621 124.012 120.400 -0.015 0.000 2.458 66 D HA 0.380 5.019 4.640 -0.001 0.000 0.258 66 D C -0.211 176.086 176.300 -0.005 0.000 1.134 66 D CA -0.005 53.989 54.000 -0.010 0.000 0.915 66 D CB 1.157 41.951 40.800 -0.010 0.000 1.028 66 D HN 0.598 nan 8.370 nan 0.000 0.508 67 S N 1.807 117.505 115.700 -0.003 0.000 2.514 67 S HA 0.695 5.164 4.470 -0.001 0.000 0.179 67 S C 0.199 174.799 174.600 -0.000 0.000 1.409 67 S CA -0.173 58.026 58.200 -0.001 0.000 1.138 67 S CB 0.585 63.785 63.200 0.001 0.000 1.217 67 S HN 0.732 nan 8.310 nan 0.000 0.493 76 P HA 0.163 nan 4.420 nan 0.000 0.271 76 P C -1.396 175.896 177.300 -0.014 0.000 1.216 76 P CA -0.109 62.983 63.100 -0.013 0.000 0.771 76 P CB 1.348 33.039 31.700 -0.014 0.000 0.864 77 K N 2.153 122.542 120.400 -0.019 0.000 2.482 77 K HA 0.311 4.630 4.320 -0.001 0.000 0.251 77 K C -1.069 175.510 176.600 -0.035 0.000 0.936 77 K CA -0.951 55.325 56.287 -0.019 0.000 0.791 77 K CB 2.222 34.716 32.500 -0.010 0.000 1.213 77 K HN 0.122 nan 8.250 nan 0.000 0.428 78 V N 5.957 125.849 119.914 -0.035 0.000 2.446 78 V HA 0.071 4.191 4.120 -0.001 0.000 0.276 78 V C 1.492 177.557 176.094 -0.050 0.000 1.030 78 V CA 0.339 62.604 62.300 -0.059 0.000 1.033 78 V CB 0.685 32.484 31.823 -0.039 0.000 0.993 78 V HN 0.792 nan 8.190 nan 0.000 0.477 79 R N 3.799 124.238 120.500 -0.102 0.000 2.062 79 R HA 0.073 4.412 4.340 -0.001 0.000 0.226 79 R C -0.089 176.270 176.300 0.098 0.000 1.125 79 R CA 1.195 57.281 56.100 -0.024 0.000 0.966 79 R CB 0.185 30.455 30.300 -0.050 0.000 0.861 79 R HN 0.834 nan 8.270 nan 0.000 0.433 80 Y N -3.489 116.818 120.300 0.012 0.000 2.677 80 Y HA 0.460 5.010 4.550 -0.001 0.000 0.334 80 Y C -1.290 174.620 175.900 0.017 0.000 1.196 80 Y CA -1.361 56.746 58.100 0.012 0.000 1.059 80 Y CB 1.112 39.578 38.460 0.010 0.000 1.315 80 Y HN -0.312 nan 8.280 nan 0.000 0.455 81 T N 2.241 116.932 114.554 0.229 0.000 2.861 81 T HA 0.507 4.856 4.350 -0.001 0.000 0.287 81 T C -0.993 173.821 174.700 0.190 0.000 1.003 81 T CA -0.836 61.353 62.100 0.147 0.000 0.977 81 T CB 1.794 70.709 68.868 0.079 0.000 0.996 81 T HN 0.645 nan 8.240 nan 0.000 0.448 82 Q N 1.135 121.041 119.800 0.177 0.000 2.351 82 Q HA 0.849 5.188 4.340 -0.001 0.000 0.273 82 Q C -1.274 174.799 176.000 0.121 0.000 1.077 82 Q CA -1.085 54.803 55.803 0.142 0.000 0.843 82 Q CB 2.685 31.523 28.738 0.166 0.000 1.367 82 Q HN 0.413 nan 8.270 nan 0.000 0.449 83 V N 0.829 120.806 119.914 0.106 0.000 2.777 83 V HA 0.394 4.513 4.120 -0.001 0.000 0.306 83 V C -1.688 174.495 176.094 0.149 0.000 1.112 83 V CA -0.921 61.451 62.300 0.121 0.000 0.917 83 V CB 2.303 34.172 31.823 0.076 0.000 1.018 83 V HN 0.734 nan 8.190 nan 0.000 0.426 84 W N 5.011 126.309 121.300 -0.002 0.000 2.463 84 W HA 0.705 5.365 4.660 -0.000 0.000 0.316 84 W C -0.076 176.384 176.519 -0.099 0.000 1.004 84 W CA -0.682 56.625 57.345 -0.063 0.000 1.309 84 W CB 1.891 31.333 29.460 -0.030 0.000 1.288 84 W HN 0.718 nan 8.180 nan 0.000 0.423 85 S N 4.368 120.165 115.700 0.160 0.000 2.578 85 S HA 0.655 5.124 4.470 -0.001 0.000 0.301 85 S C -0.823 173.735 174.600 -0.069 0.000 1.091 85 S CA -0.529 57.735 58.200 0.107 0.000 1.032 85 S CB 2.386 65.638 63.200 0.087 0.000 1.064 85 S HN 0.475 nan 8.310 nan 0.000 0.508 86 H N 0.747 119.934 119.070 0.195 0.000 2.572 86 H HA 0.550 5.106 4.556 -0.001 0.000 0.359 86 H C -1.420 173.973 175.328 0.108 0.000 1.134 86 H CA -0.516 55.629 56.048 0.162 0.000 1.187 86 H CB 2.012 31.852 29.762 0.131 0.000 1.597 86 H HN 0.706 nan 8.280 nan 0.000 0.524 87 D N 2.674 123.186 120.400 0.187 0.000 2.476 87 D HA 0.244 4.884 4.640 -0.001 0.000 0.251 87 D C -1.193 175.181 176.300 0.124 0.000 1.291 87 D CA -0.487 53.592 54.000 0.131 0.000 0.939 87 D CB 1.253 42.105 40.800 0.087 0.000 1.221 87 D HN 0.170 nan 8.370 nan 0.000 0.567 88 V N 3.126 123.113 119.914 0.121 0.000 2.384 88 V HA 0.491 4.610 4.120 -0.001 0.000 0.287 88 V C 0.500 176.653 176.094 0.098 0.000 1.020 88 V CA -0.654 61.711 62.300 0.108 0.000 0.850 88 V CB 1.672 33.559 31.823 0.105 0.000 0.987 88 V HN 0.518 nan 8.190 nan 0.000 0.436 89 T N 6.624 121.231 114.554 0.088 0.000 2.743 89 T HA 0.654 5.004 4.350 -0.001 0.000 0.292 89 T C -0.265 174.491 174.700 0.093 0.000 0.972 89 T CA 0.051 62.203 62.100 0.087 0.000 0.967 89 T CB 0.412 69.320 68.868 0.065 0.000 0.926 89 T HN 0.422 nan 8.240 nan 0.000 0.459 90 I N 3.613 124.258 120.570 0.125 0.000 2.389 90 I HA 0.323 4.492 4.170 -0.001 0.000 0.288 90 I C -0.039 176.180 176.117 0.169 0.000 0.999 90 I CA -0.951 60.431 61.300 0.136 0.000 1.129 90 I CB 1.818 39.900 38.000 0.136 0.000 1.288 90 I HN 0.276 nan 8.210 nan 0.000 0.444 91 V N 6.088 126.072 119.914 0.116 0.000 2.572 91 V HA 0.102 4.222 4.120 -0.001 0.000 0.291 91 V C 1.332 177.512 176.094 0.144 0.000 1.039 91 V CA 0.288 62.647 62.300 0.097 0.000 1.055 91 V CB 1.223 33.081 31.823 0.059 0.000 0.969 91 V HN 0.992 nan 8.190 nan 0.000 0.482 92 A N 4.743 127.651 122.820 0.147 0.000 1.933 92 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 92 A C 1.628 179.293 177.584 0.134 0.000 1.175 92 A CA 1.875 54.047 52.037 0.225 0.000 0.628 92 A CB -0.477 18.599 19.000 0.128 0.000 0.814 92 A HN 0.968 nan 8.150 nan 0.000 0.444 93 N N 0.303 119.050 118.700 0.078 0.000 2.276 93 N HA 0.040 4.779 4.740 -0.001 0.000 0.212 93 N C 0.196 175.733 175.510 0.044 0.000 1.127 93 N CA 0.522 53.604 53.050 0.053 0.000 0.834 93 N CB -0.694 37.815 38.487 0.036 0.000 1.014 93 N HN 0.367 nan 8.380 nan 0.000 0.491 94 S N -0.254 115.477 115.700 0.052 0.000 2.600 94 S HA 0.259 4.728 4.470 -0.001 0.000 0.265 94 S C 0.521 175.140 174.600 0.031 0.000 1.325 94 S CA -0.525 57.699 58.200 0.041 0.000 1.002 94 S CB 0.192 63.420 63.200 0.047 0.000 0.921 94 S HN 0.411 nan 8.310 nan 0.000 0.554 95 T N -1.423 113.146 114.554 0.025 0.000 2.918 95 T HA 0.240 4.589 4.350 -0.001 0.000 0.302 95 T C 0.899 175.608 174.700 0.016 0.000 1.045 95 T CA -0.440 61.671 62.100 0.019 0.000 1.114 95 T CB 0.773 69.651 68.868 0.017 0.000 0.965 95 T HN 0.823 nan 8.240 nan 0.000 0.540 96 E N 1.362 121.567 120.200 0.009 0.000 2.118 96 E HA -0.179 4.170 4.350 -0.001 0.000 0.195 96 E C 2.296 178.901 176.600 0.008 0.000 0.992 96 E CA 1.127 57.528 56.400 0.002 0.000 0.804 96 E CB -0.475 29.220 29.700 -0.007 0.000 0.741 96 E HN 0.860 nan 8.360 nan 0.000 0.458 97 A N 0.793 123.621 122.820 0.012 0.000 1.972 97 A HA -0.207 4.112 4.320 -0.001 0.000 0.219 97 A C 2.309 179.909 177.584 0.026 0.000 1.169 97 A CA 2.057 54.105 52.037 0.018 0.000 0.635 97 A CB -0.646 18.363 19.000 0.015 0.000 0.810 97 A HN 0.459 nan 8.150 nan 0.000 0.446 98 S N -0.271 115.445 115.700 0.026 0.000 2.387 98 S HA -0.116 4.354 4.470 -0.001 0.000 0.226 98 S C 2.007 176.632 174.600 0.042 0.000 1.026 98 S CA 0.911 59.130 58.200 0.032 0.000 0.972 98 S CB -0.436 62.782 63.200 0.030 0.000 0.814 98 S HN 0.613 nan 8.310 nan 0.000 0.477 99 R N 1.355 121.878 120.500 0.039 0.000 2.081 99 R HA 0.007 4.346 4.340 -0.001 0.000 0.235 99 R C 2.432 178.774 176.300 0.071 0.000 1.131 99 R CA 1.536 57.665 56.100 0.047 0.000 0.960 99 R CB -0.340 29.974 30.300 0.023 0.000 0.856 99 R HN 0.397 nan 8.270 nan 0.000 0.436 100 K N 0.817 121.251 120.400 0.056 0.000 2.097 100 K HA -0.074 4.245 4.320 -0.001 0.000 0.206 100 K C 2.081 178.752 176.600 0.119 0.000 1.049 100 K CA 1.736 58.073 56.287 0.084 0.000 0.933 100 K CB -0.391 32.134 32.500 0.042 0.000 0.717 100 K HN -0.023 nan 8.250 nan 0.000 0.442 101 S N -0.348 115.397 115.700 0.076 0.000 2.368 101 S HA -0.082 4.387 4.470 -0.001 0.000 0.224 101 S C 1.773 176.409 174.600 0.059 0.000 1.029 101 S CA 1.101 59.336 58.200 0.059 0.000 0.988 101 S CB -0.396 62.828 63.200 0.039 0.000 0.838 101 S HN 0.370 nan 8.310 nan 0.000 0.462 102 L N 0.756 122.023 121.223 0.072 0.000 1.994 102 L HA -0.025 4.314 4.340 -0.001 0.000 0.208 102 L C 2.082 178.993 176.870 0.068 0.000 1.071 102 L CA 2.211 57.090 54.840 0.066 0.000 0.745 102 L CB -1.164 40.941 42.059 0.076 0.000 0.892 102 L HN 0.524 nan 8.230 nan 0.000 0.431 103 Y N 0.647 120.949 120.300 0.002 0.000 2.053 103 Y HA -0.343 4.207 4.550 -0.001 0.000 0.277 103 Y C 2.331 178.226 175.900 -0.009 0.000 1.159 103 Y CA 2.312 60.407 58.100 -0.009 0.000 1.125 103 Y CB -0.601 37.847 38.460 -0.021 0.000 0.969 103 Y HN 0.335 nan 8.280 nan 0.000 0.492 104 D N 0.165 120.535 120.400 -0.049 0.000 2.123 104 D HA -0.202 4.437 4.640 -0.001 0.000 0.196 104 D C 2.292 178.503 176.300 -0.148 0.000 0.992 104 D CA 1.843 55.776 54.000 -0.112 0.000 0.833 104 D CB -0.436 40.384 40.800 0.033 0.000 0.954 104 D HN 0.442 nan 8.370 nan 0.000 0.455 105 L N 0.212 121.383 121.223 -0.086 0.000 2.109 105 L HA -0.089 4.251 4.340 -0.001 0.000 0.207 105 L C 2.456 179.278 176.870 -0.080 0.000 1.086 105 L CA 0.960 55.763 54.840 -0.062 0.000 0.760 105 L CB -0.437 41.611 42.059 -0.019 0.000 0.910 105 L HN -0.018 nan 8.230 nan 0.000 0.437 106 T N -0.590 113.899 114.554 -0.109 0.000 2.821 106 T HA -0.194 4.155 4.350 -0.001 0.000 0.267 106 T C 1.920 176.527 174.700 -0.155 0.000 1.046 106 T CA 1.138 63.184 62.100 -0.090 0.000 1.139 106 T CB -0.039 68.796 68.868 -0.055 0.000 0.871 106 T HN 0.219 nan 8.240 nan 0.000 0.454 107 K N 0.865 121.069 120.400 -0.327 0.000 2.032 107 K HA -0.130 4.189 4.320 -0.001 0.000 0.209 107 K C 2.661 179.158 176.600 -0.171 0.000 1.048 107 K CA 1.620 57.709 56.287 -0.331 0.000 0.927 107 K CB -0.332 31.846 32.500 -0.536 0.000 0.712 107 K HN 0.215 nan 8.250 nan 0.000 0.441 108 S N 0.576 116.194 115.700 -0.137 0.000 2.368 108 S HA -0.137 4.332 4.470 -0.001 0.000 0.225 108 S C 1.921 176.497 174.600 -0.039 0.000 1.030 108 S CA 1.131 59.287 58.200 -0.072 0.000 0.999 108 S CB -0.302 62.864 63.200 -0.056 0.000 0.844 108 S HN 0.375 nan 8.310 nan 0.000 0.459 109 L N 1.778 122.983 121.223 -0.029 0.000 1.994 109 L HA -0.001 4.339 4.340 -0.001 0.000 0.208 109 L C 2.288 179.180 176.870 0.037 0.000 1.071 109 L CA 1.852 56.699 54.840 0.011 0.000 0.745 109 L CB -0.947 41.127 42.059 0.026 0.000 0.892 109 L HN 0.219 nan 8.230 nan 0.000 0.431 110 V N 0.318 120.251 119.914 0.033 0.000 2.407 110 V HA -0.263 3.856 4.120 -0.001 0.000 0.248 110 V C 2.719 178.825 176.094 0.020 0.000 1.055 110 V CA 1.565 63.899 62.300 0.057 0.000 1.049 110 V CB -1.400 30.418 31.823 -0.008 0.000 0.662 110 V HN 0.626 nan 8.190 nan 0.000 0.455 111 A N 0.162 122.972 122.820 -0.017 0.000 2.168 111 A HA -0.018 4.301 4.320 -0.001 0.000 0.215 111 A C 1.506 179.091 177.584 0.003 0.000 1.152 111 A CA 1.044 53.070 52.037 -0.018 0.000 0.716 111 A CB -0.786 18.192 19.000 -0.037 0.000 0.794 111 A HN 0.629 nan 8.150 nan 0.000 0.465 112 T N -1.605 112.958 114.554 0.015 0.000 2.926 112 T HA 0.274 4.623 4.350 -0.001 0.000 0.307 112 T C 1.213 175.930 174.700 0.028 0.000 1.059 112 T CA 0.238 62.349 62.100 0.019 0.000 1.122 112 T CB 1.212 70.092 68.868 0.021 0.000 0.972 112 T HN 0.554 nan 8.240 nan 0.000 0.545 113 S N 1.627 117.340 115.700 0.021 0.000 2.447 113 S HA -0.157 4.312 4.470 -0.001 0.000 0.233 113 S C 1.839 176.455 174.600 0.027 0.000 1.006 113 S CA 0.473 58.687 58.200 0.024 0.000 0.957 113 S CB -0.596 62.613 63.200 0.016 0.000 0.773 113 S HN 0.789 nan 8.310 nan 0.000 0.507 114 Q N 0.548 120.363 119.800 0.025 0.000 2.084 114 Q HA -0.052 4.287 4.340 -0.001 0.000 0.202 114 Q C 2.314 178.335 176.000 0.034 0.000 0.978 114 Q CA 1.748 57.565 55.803 0.023 0.000 0.844 114 Q CB -0.428 28.320 28.738 0.018 0.000 0.898 114 Q HN 0.531 nan 8.270 nan 0.000 0.426 115 V N 0.885 120.831 119.914 0.054 0.000 2.453 115 V HA -0.230 3.889 4.120 -0.001 0.000 0.247 115 V C 2.141 178.299 176.094 0.107 0.000 1.048 115 V CA 1.785 64.138 62.300 0.087 0.000 1.049 115 V CB -0.475 31.429 31.823 0.136 0.000 0.672 115 V HN 0.394 nan 8.190 nan 0.000 0.457 116 E N 0.413 120.671 120.200 0.096 0.000 2.049 116 E HA -0.305 4.045 4.350 -0.001 0.000 0.198 116 E C 1.824 178.461 176.600 0.061 0.000 1.007 116 E CA 1.975 58.429 56.400 0.090 0.000 0.809 116 E CB -0.109 29.629 29.700 0.062 0.000 0.749 116 E HN 0.597 nan 8.360 nan 0.000 0.450 117 D N 0.197 120.620 120.400 0.039 0.000 2.182 117 D HA -0.164 4.475 4.640 -0.001 0.000 0.201 117 D C 1.868 178.174 176.300 0.010 0.000 0.986 117 D CA 0.617 54.630 54.000 0.022 0.000 0.847 117 D CB -0.213 40.595 40.800 0.014 0.000 0.942 117 D HN 0.199 nan 8.370 nan 0.000 0.467 118 L N 0.065 121.292 121.223 0.007 0.000 2.109 118 L HA -0.069 4.270 4.340 -0.001 0.000 0.207 118 L C 1.993 178.840 176.870 -0.039 0.000 1.086 118 L CA 1.176 56.004 54.840 -0.020 0.000 0.760 118 L CB -0.149 41.894 42.059 -0.027 0.000 0.910 118 L HN -0.121 nan 8.230 nan 0.000 0.437 119 V N -1.493 118.410 119.914 -0.018 0.000 2.407 119 V HA -0.150 3.969 4.120 -0.001 0.000 0.245 119 V C 2.340 178.436 176.094 0.004 0.000 1.041 119 V CA 1.435 63.717 62.300 -0.030 0.000 1.040 119 V CB -0.107 31.742 31.823 0.044 0.000 0.671 119 V HN 0.292 nan 8.190 nan 0.000 0.455 120 V N 0.274 120.205 119.914 0.029 0.000 2.407 120 V HA -0.039 4.081 4.120 -0.001 0.000 0.245 120 V C 1.654 177.752 176.094 0.006 0.000 1.041 120 V CA 1.667 63.983 62.300 0.027 0.000 1.040 120 V CB -0.471 31.375 31.823 0.040 0.000 0.671 120 V HN 0.548 nan 8.190 nan 0.000 0.455 121 N N -0.651 118.049 118.700 0.000 0.000 2.171 121 N HA 0.291 5.030 4.740 -0.001 0.000 0.212 121 N C 0.441 175.941 175.510 -0.017 0.000 1.184 121 N CA -0.014 53.032 53.050 -0.007 0.000 0.888 121 N CB 1.177 39.663 38.487 -0.001 0.000 1.038 121 N HN 0.283 nan 8.380 nan 0.000 0.517 122 L N 0.649 121.857 121.223 -0.025 0.000 3.678 122 L HA -0.188 4.152 4.340 -0.001 0.000 0.425 122 L C -0.740 176.114 176.870 -0.027 0.000 1.240 122 L CA 0.086 54.905 54.840 -0.034 0.000 0.876 122 L CB -1.805 40.230 42.059 -0.040 0.000 1.766 122 L HN -0.134 nan 8.230 nan 0.000 0.917 123 V N 0.432 120.334 119.914 -0.019 0.000 2.385 123 V HA 0.311 4.430 4.120 -0.001 0.000 0.269 123 V C -1.442 174.643 176.094 -0.016 0.000 1.043 123 V CA -1.308 60.983 62.300 -0.014 0.000 0.906 123 V CB 1.237 33.056 31.823 -0.007 0.000 0.995 123 V HN 0.019 nan 8.190 nan 0.000 0.467 124 P HA 0.088 nan 4.420 nan 0.000 0.267 124 P C -0.035 177.259 177.300 -0.010 0.000 1.201 124 P CA 0.008 63.098 63.100 -0.017 0.000 0.775 124 P CB 0.492 32.182 31.700 -0.016 0.000 0.854 125 L N 1.113 122.330 121.223 -0.010 0.000 2.476 125 L HA 0.499 4.839 4.340 -0.001 0.000 0.255 125 L C 1.017 177.885 176.870 -0.003 0.000 1.218 125 L CA 0.176 55.014 54.840 -0.004 0.000 0.819 125 L CB -0.504 41.554 42.059 -0.002 0.000 1.119 125 L HN 0.687 nan 8.230 nan 0.000 0.485 126 G N 1.116 109.916 108.800 0.000 0.000 3.421 126 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.686 126 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.686 126 G C -0.936 173.965 174.900 0.000 0.000 1.056 126 G CA -0.909 44.191 45.100 0.000 0.000 0.891 126 G HN 0.438 nan 8.290 nan 0.000 0.514 127 R N 0.000 120.501 120.500 0.001 0.000 2.786 127 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 127 R CA 0.000 56.101 56.100 0.001 0.000 0.921 127 R CB 0.000 30.301 30.300 0.002 0.000 0.687 127 R HN 0.000 nan 8.270 nan 0.000 0.535