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 2hcg_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTLXXXVQCF SRYPDHMKQH DFFKSAMPEG YVQERTISFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHNVY DATA SEQUENCE ITADKQKNGI KANFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STQSALSKDP NEKRDHMVLL EFVTAAGITH GMDELY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.571 174.600 -0.048 0.000 1.055 2 S CA 0.000 58.156 58.200 -0.073 0.000 1.107 2 S CB 0.000 63.142 63.200 -0.096 0.000 0.593 3 K N 1.492 121.867 120.400 -0.041 0.000 2.057 3 K HA 0.195 4.582 4.320 0.113 0.000 0.206 3 K C 2.166 178.755 176.600 -0.018 0.000 1.050 3 K CA 1.903 58.170 56.287 -0.033 0.000 0.935 3 K CB -1.097 31.380 32.500 -0.038 0.000 0.715 3 K HN 0.764 nan 8.250 nan 0.000 0.439 4 G N 1.030 109.826 108.800 -0.008 0.000 2.450 4 G HA2 -0.335 3.693 3.960 0.113 0.000 0.220 4 G HA3 -0.335 3.693 3.960 0.113 0.000 0.220 4 G C 1.520 176.511 174.900 0.153 0.000 1.130 4 G CA 0.990 46.122 45.100 0.054 0.000 0.760 4 G HN 0.493 nan 8.290 nan 0.000 0.557 5 E N 0.840 121.093 120.200 0.088 0.000 2.209 5 E HA -0.162 4.256 4.350 0.113 0.000 0.196 5 E C 2.149 178.846 176.600 0.162 0.000 0.993 5 E CA 1.398 57.872 56.400 0.124 0.000 0.819 5 E CB -0.209 29.496 29.700 0.008 0.000 0.745 5 E HN 0.641 nan 8.360 nan 0.000 0.477 6 E N 0.224 120.463 120.200 0.066 0.000 2.204 6 E HA -0.161 4.257 4.350 0.113 0.000 0.195 6 E C 1.881 178.467 176.600 -0.022 0.000 0.990 6 E CA 0.910 57.319 56.400 0.014 0.000 0.821 6 E CB -0.109 29.575 29.700 -0.027 0.000 0.750 6 E HN 0.409 nan 8.360 nan 0.000 0.477 7 L N -0.375 120.811 121.223 -0.061 0.000 2.551 7 L HA -0.024 4.384 4.340 0.113 0.000 0.228 7 L C 0.951 177.571 176.870 -0.416 0.000 1.153 7 L CA 0.521 55.162 54.840 -0.331 0.000 0.851 7 L CB 0.033 41.739 42.059 -0.588 0.000 0.959 7 L HN 0.105 nan 8.230 nan 0.000 0.451 8 F N -1.503 118.463 119.950 0.027 0.000 2.683 8 F HA 0.060 4.654 4.527 0.111 0.000 0.306 8 F C 2.111 177.949 175.800 0.063 0.000 1.102 8 F CA 0.036 58.077 58.000 0.067 0.000 1.244 8 F CB -0.006 38.996 39.000 0.002 0.000 1.029 8 F HN -0.026 nan 8.300 nan 0.000 0.545 9 T N -2.691 111.945 114.554 0.136 0.000 3.085 9 T HA 0.272 4.690 4.350 0.113 0.000 0.263 9 T C 1.135 175.890 174.700 0.092 0.000 1.127 9 T CA 0.695 62.850 62.100 0.093 0.000 1.103 9 T CB -0.101 68.795 68.868 0.048 0.000 0.921 9 T HN 0.189 nan 8.240 nan 0.000 0.510 10 G N 0.406 109.270 108.800 0.106 0.000 3.140 10 G HA2 0.562 4.590 3.960 0.113 0.000 0.271 10 G HA3 0.562 4.590 3.960 0.113 0.000 0.271 10 G C -1.084 173.911 174.900 0.159 0.000 1.370 10 G CA -0.828 44.340 45.100 0.113 0.000 1.014 10 G HN 0.188 nan 8.290 nan 0.000 0.541 11 V N 0.168 120.162 119.914 0.134 0.000 2.521 11 V HA 0.308 4.496 4.120 0.113 0.000 0.286 11 V C 0.003 176.167 176.094 0.117 0.000 1.034 11 V CA -0.094 62.280 62.300 0.123 0.000 1.045 11 V CB 0.915 32.782 31.823 0.074 0.000 0.974 11 V HN 0.381 nan 8.190 nan 0.000 0.480 12 V N 7.723 127.730 119.914 0.155 0.000 2.487 12 V HA 0.396 4.584 4.120 0.113 0.000 0.298 12 V C -2.326 173.808 176.094 0.067 0.000 1.028 12 V CA -2.015 60.389 62.300 0.173 0.000 0.860 12 V CB 2.004 34.049 31.823 0.370 0.000 0.991 12 V HN 0.731 nan 8.190 nan 0.000 0.427 13 P HA 0.393 nan 4.420 nan 0.000 0.271 13 P C -0.811 176.474 177.300 -0.025 0.000 1.218 13 P CA 0.048 63.137 63.100 -0.018 0.000 0.780 13 P CB 0.694 32.391 31.700 -0.004 0.000 0.901 14 I N 2.357 122.879 120.570 -0.079 0.000 2.545 14 I HA 0.408 4.646 4.170 0.113 0.000 0.292 14 I C -0.308 175.769 176.117 -0.066 0.000 1.040 14 I CA -0.853 60.405 61.300 -0.070 0.000 1.068 14 I CB 1.707 39.625 38.000 -0.135 0.000 1.251 14 I HN 0.040 nan 8.210 nan 0.000 0.424 15 L N 6.116 127.319 121.223 -0.032 0.000 2.365 15 L HA 0.694 5.102 4.340 0.113 0.000 0.273 15 L C -0.973 175.914 176.870 0.028 0.000 1.000 15 L CA -0.945 53.886 54.840 -0.016 0.000 0.819 15 L CB 2.227 44.282 42.059 -0.008 0.000 1.284 15 L HN 0.234 nan 8.230 nan 0.000 0.418 16 V N 1.999 121.954 119.914 0.068 0.000 2.588 16 V HA 0.516 4.704 4.120 0.113 0.000 0.304 16 V C -0.634 175.552 176.094 0.153 0.000 1.042 16 V CA -0.631 61.761 62.300 0.153 0.000 0.877 16 V CB 2.106 34.125 31.823 0.327 0.000 0.996 16 V HN 0.632 nan 8.190 nan 0.000 0.425 17 E N 4.333 124.603 120.200 0.117 0.000 2.241 17 E HA 0.550 4.967 4.350 0.113 0.000 0.263 17 E C -1.344 175.299 176.600 0.071 0.000 0.882 17 E CA -0.427 56.030 56.400 0.095 0.000 0.769 17 E CB 3.103 32.837 29.700 0.056 0.000 1.185 17 E HN 0.639 nan 8.360 nan 0.000 0.415 18 L N 2.397 123.659 121.223 0.065 0.000 2.385 18 L HA 0.495 4.902 4.340 0.113 0.000 0.273 18 L C -0.910 175.912 176.870 -0.080 0.000 0.990 18 L CA -0.512 54.330 54.840 0.002 0.000 0.821 18 L CB 1.766 43.841 42.059 0.027 0.000 1.279 18 L HN 0.352 nan 8.230 nan 0.000 0.412 19 D N 3.351 123.663 120.400 -0.146 0.000 2.308 19 D HA 0.573 5.280 4.640 0.113 0.000 0.242 19 D C -0.780 175.267 176.300 -0.421 0.000 1.059 19 D CA -0.148 53.705 54.000 -0.246 0.000 0.830 19 D CB 2.243 42.953 40.800 -0.149 0.000 1.161 19 D HN 0.755 nan 8.370 nan 0.000 0.494 20 G N 1.778 110.103 108.800 -0.792 0.000 2.563 20 G HA2 0.421 4.449 3.960 0.113 0.000 0.302 20 G HA3 0.421 4.449 3.960 0.113 0.000 0.302 20 G C -1.532 172.934 174.900 -0.724 0.000 1.301 20 G CA -0.475 43.995 45.100 -1.049 0.000 0.965 20 G HN 0.417 nan 8.290 nan 0.000 0.480 21 D N 0.530 120.740 120.400 -0.317 0.000 2.602 21 D HA 0.389 5.096 4.640 0.113 0.000 0.245 21 D C -1.240 175.109 176.300 0.083 0.000 1.325 21 D CA -0.269 53.699 54.000 -0.053 0.000 0.952 21 D CB 1.970 42.742 40.800 -0.047 0.000 1.317 21 D HN 0.178 nan 8.370 nan 0.000 0.577 22 V N 4.667 124.711 119.914 0.216 0.000 2.350 22 V HA 0.302 4.489 4.120 0.113 0.000 0.285 22 V C 0.300 176.516 176.094 0.204 0.000 1.014 22 V CA -0.790 61.626 62.300 0.193 0.000 0.831 22 V CB 1.044 32.912 31.823 0.076 0.000 1.000 22 V HN 0.674 nan 8.190 nan 0.000 0.433 23 N N 4.087 122.903 118.700 0.193 0.000 2.708 23 N HA -0.220 4.588 4.740 0.113 0.000 0.249 23 N C 1.201 176.687 175.510 -0.040 0.000 1.097 23 N CA 1.841 54.967 53.050 0.126 0.000 0.710 23 N CB -1.055 37.544 38.487 0.188 0.000 1.032 23 N HN 1.449 nan 8.380 nan 0.000 0.551 24 G N -2.180 106.604 108.800 -0.028 0.000 2.179 24 G HA2 -0.355 3.673 3.960 0.113 0.000 0.260 24 G HA3 -0.355 3.673 3.960 0.113 0.000 0.260 24 G C -0.142 174.665 174.900 -0.155 0.000 0.977 24 G CA 0.425 45.462 45.100 -0.106 0.000 0.641 24 G HN 0.728 nan 8.290 nan 0.000 0.533 25 H N 1.403 120.510 119.070 0.062 0.000 3.015 25 H HA 0.485 5.109 4.556 0.113 0.000 0.268 25 H C 0.549 175.977 175.328 0.165 0.000 1.113 25 H CA 0.201 56.299 56.048 0.083 0.000 1.479 25 H CB 0.570 30.359 29.762 0.046 0.000 1.493 25 H HN 0.243 nan 8.280 nan 0.000 0.486 26 K N 4.206 124.730 120.400 0.208 0.000 2.172 26 K HA 0.378 4.766 4.320 0.113 0.000 0.276 26 K C -0.885 175.846 176.600 0.218 0.000 1.013 26 K CA -0.574 55.784 56.287 0.119 0.000 0.913 26 K CB 1.036 33.551 32.500 0.026 0.000 1.055 26 K HN 0.454 nan 8.250 nan 0.000 0.461 27 F N -2.063 117.869 119.950 -0.030 0.000 2.686 27 F HA 0.604 5.188 4.527 0.095 0.000 0.311 27 F C -1.117 174.660 175.800 -0.039 0.000 1.128 27 F CA -0.994 56.980 58.000 -0.043 0.000 0.946 27 F CB 1.423 40.369 39.000 -0.090 0.000 1.336 27 F HN 0.230 nan 8.300 nan 0.000 0.457 28 S N 0.890 116.639 115.700 0.082 0.000 2.541 28 S HA 0.820 5.358 4.470 0.113 0.000 0.280 28 S C -1.463 173.245 174.600 0.180 0.000 1.112 28 S CA -0.765 57.458 58.200 0.039 0.000 0.925 28 S CB 2.085 65.298 63.200 0.023 0.000 1.067 28 S HN 0.649 nan 8.310 nan 0.000 0.479 29 V N 2.037 122.058 119.914 0.178 0.000 2.656 29 V HA 0.660 4.848 4.120 0.113 0.000 0.307 29 V C -0.487 175.759 176.094 0.254 0.000 1.051 29 V CA -0.535 61.934 62.300 0.281 0.000 0.893 29 V CB 2.137 34.165 31.823 0.341 0.000 0.999 29 V HN 0.874 nan 8.190 nan 0.000 0.426 30 S N 2.160 118.025 115.700 0.274 0.000 2.502 30 S HA 0.832 5.369 4.470 0.113 0.000 0.304 30 S C 0.099 174.835 174.600 0.227 0.000 1.097 30 S CA -0.516 57.809 58.200 0.207 0.000 1.045 30 S CB 1.863 65.136 63.200 0.122 0.000 1.019 30 S HN 1.113 nan 8.310 nan 0.000 0.481 31 G N 1.567 110.465 108.800 0.163 0.000 2.482 31 G HA2 0.710 4.738 3.960 0.113 0.000 0.317 31 G HA3 0.710 4.738 3.960 0.113 0.000 0.317 31 G C -1.418 173.372 174.900 -0.182 0.000 1.241 31 G CA -0.653 44.370 45.100 -0.128 0.000 0.967 31 G HN 0.589 nan 8.290 nan 0.000 0.482 32 E N -0.322 119.704 120.200 -0.291 0.000 2.340 32 E HA 0.710 5.128 4.350 0.113 0.000 0.273 32 E C 0.033 176.474 176.600 -0.266 0.000 0.891 32 E CA -0.716 55.559 56.400 -0.209 0.000 0.757 32 E CB 2.694 32.313 29.700 -0.135 0.000 1.231 32 E HN 0.904 nan 8.360 nan 0.000 0.439 33 G N 1.449 110.123 108.800 -0.211 0.000 2.441 33 G HA2 0.305 4.332 3.960 0.113 0.000 0.225 33 G HA3 0.305 4.332 3.960 0.113 0.000 0.225 33 G C -1.622 173.166 174.900 -0.187 0.000 1.200 33 G CA -0.526 44.450 45.100 -0.207 0.000 0.947 33 G HN 0.594 nan 8.290 nan 0.000 0.484 34 E N -1.455 118.611 120.200 -0.223 0.000 2.430 34 E HA 0.628 5.046 4.350 0.113 0.000 0.279 34 E C -0.576 175.797 176.600 -0.379 0.000 1.003 34 E CA -0.868 55.387 56.400 -0.241 0.000 0.801 34 E CB 1.789 31.407 29.700 -0.137 0.000 1.313 34 E HN 1.323 nan 8.360 nan 0.000 0.459 35 G N 0.308 108.798 108.800 -0.516 0.000 2.571 35 G HA2 0.485 4.513 3.960 0.113 0.000 0.304 35 G HA3 0.485 4.513 3.960 0.113 0.000 0.304 35 G C -1.685 173.149 174.900 -0.111 0.000 1.314 35 G CA -0.473 44.188 45.100 -0.732 0.000 0.975 35 G HN 0.414 nan 8.290 nan 0.000 0.485 36 D N 1.203 121.663 120.400 0.101 0.000 2.358 36 D HA 0.463 5.171 4.640 0.113 0.000 0.253 36 D C 1.097 177.596 176.300 0.332 0.000 1.288 36 D CA -0.111 54.063 54.000 0.290 0.000 0.950 36 D CB 1.445 42.425 40.800 0.299 0.000 1.197 36 D HN 0.382 nan 8.370 nan 0.000 0.550 37 A N 2.247 125.321 122.820 0.423 0.000 2.070 37 A HA -0.113 4.274 4.320 0.113 0.000 0.220 37 A C 1.967 179.611 177.584 0.101 0.000 1.159 37 A CA 1.454 53.668 52.037 0.294 0.000 0.656 37 A CB -0.322 18.822 19.000 0.239 0.000 0.800 37 A HN 0.540 nan 8.150 nan 0.000 0.453 38 T N -1.122 113.416 114.554 -0.027 0.000 2.778 38 T HA -0.174 4.244 4.350 0.113 0.000 0.269 38 T C 0.853 175.224 174.700 -0.549 0.000 1.050 38 T CA 1.868 63.751 62.100 -0.362 0.000 1.137 38 T CB -0.401 68.101 68.868 -0.609 0.000 0.860 38 T HN 0.707 nan 8.240 nan 0.000 0.468 39 Y N -0.551 119.836 120.300 0.146 0.000 2.557 39 Y HA 0.471 5.087 4.550 0.110 0.000 0.247 39 Y C 1.615 177.653 175.900 0.230 0.000 1.164 39 Y CA -0.754 57.445 58.100 0.166 0.000 1.218 39 Y CB -0.003 38.569 38.460 0.187 0.000 1.210 39 Y HN 0.177 nan 8.280 nan 0.000 0.529 40 G N 1.533 110.486 108.800 0.254 0.000 2.283 40 G HA2 -0.358 3.670 3.960 0.113 0.000 0.280 40 G HA3 -0.358 3.670 3.960 0.113 0.000 0.280 40 G C 0.143 175.155 174.900 0.187 0.000 1.029 40 G CA 0.567 45.799 45.100 0.219 0.000 0.840 40 G HN 0.379 nan 8.290 nan 0.000 0.505 41 K N -0.223 120.263 120.400 0.144 0.000 2.274 41 K HA 0.723 5.111 4.320 0.113 0.000 0.262 41 K C -0.043 176.431 176.600 -0.209 0.000 0.961 41 K CA -0.932 55.273 56.287 -0.137 0.000 0.833 41 K CB 0.678 33.175 32.500 -0.005 0.000 1.102 41 K HN 0.158 nan 8.250 nan 0.000 0.436 42 L N 3.265 124.284 121.223 -0.339 0.000 2.365 42 L HA 0.484 4.892 4.340 0.113 0.000 0.273 42 L C -0.533 176.162 176.870 -0.291 0.000 1.000 42 L CA -0.868 53.790 54.840 -0.304 0.000 0.819 42 L CB 2.222 44.145 42.059 -0.227 0.000 1.284 42 L HN 0.761 nan 8.230 nan 0.000 0.418 43 T N 1.379 115.782 114.554 -0.251 0.000 2.906 43 T HA 0.764 5.182 4.350 0.113 0.000 0.302 43 T C -0.766 173.803 174.700 -0.220 0.000 1.002 43 T CA -0.583 61.394 62.100 -0.206 0.000 0.988 43 T CB 0.890 69.656 68.868 -0.170 0.000 0.972 43 T HN 0.316 nan 8.240 nan 0.000 0.447 44 L N 1.977 123.064 121.223 -0.228 0.000 2.409 44 L HA 0.672 5.080 4.340 0.113 0.000 0.262 44 L C -0.498 176.126 176.870 -0.410 0.000 0.992 44 L CA -1.011 53.598 54.840 -0.384 0.000 0.817 44 L CB 2.867 44.625 42.059 -0.502 0.000 1.350 44 L HN 0.595 nan 8.230 nan 0.000 0.411 45 K N 1.962 122.066 120.400 -0.494 0.000 2.358 45 K HA 0.622 5.010 4.320 0.113 0.000 0.260 45 K C -1.709 174.599 176.600 -0.486 0.000 0.956 45 K CA -0.389 55.690 56.287 -0.348 0.000 0.834 45 K CB 1.043 33.437 32.500 -0.177 0.000 1.102 45 K HN 0.318 nan 8.250 nan 0.000 0.431 46 F N 4.590 124.501 119.950 -0.064 0.000 2.450 46 F HA 0.518 5.176 4.527 0.218 0.000 0.332 46 F C 0.105 175.925 175.800 0.034 0.000 1.093 46 F CA -0.865 57.137 58.000 0.003 0.000 1.003 46 F CB 1.373 40.389 39.000 0.027 0.000 1.151 46 F HN 0.225 nan 8.300 nan 0.000 0.474 47 I N 2.271 123.060 120.570 0.365 0.000 2.498 47 I HA 0.236 4.474 4.170 0.113 0.000 0.290 47 I C -0.929 175.469 176.117 0.467 0.000 1.032 47 I CA -0.763 60.753 61.300 0.360 0.000 1.073 47 I CB 1.917 40.030 38.000 0.188 0.000 1.251 47 I HN 0.577 nan 8.210 nan 0.000 0.426 48 C N 5.133 124.750 119.300 0.529 0.000 2.442 48 C HA 0.211 4.738 4.460 0.113 0.000 0.362 48 C C 1.798 176.919 174.990 0.218 0.000 1.242 48 C CA -0.039 59.179 59.018 0.334 0.000 1.741 48 C CB -0.734 27.138 27.740 0.221 0.000 2.378 48 C HN 0.969 nan 8.230 nan 0.000 0.549 49 T N 0.759 115.420 114.554 0.179 0.000 3.100 49 T HA -0.045 4.373 4.350 0.113 0.000 0.253 49 T C 1.245 176.003 174.700 0.098 0.000 1.118 49 T CA 1.127 63.302 62.100 0.125 0.000 1.058 49 T CB -0.339 68.592 68.868 0.105 0.000 0.953 49 T HN 0.836 nan 8.240 nan 0.000 0.515 50 T N -2.231 112.388 114.554 0.107 0.000 3.060 50 T HA 0.610 5.027 4.350 0.113 0.000 0.249 50 T C 1.250 175.993 174.700 0.071 0.000 1.079 50 T CA 0.205 62.357 62.100 0.086 0.000 1.013 50 T CB 0.204 69.134 68.868 0.103 0.000 0.975 50 T HN 0.812 nan 8.240 nan 0.000 0.518 51 G N 1.331 110.175 108.800 0.072 0.000 2.217 51 G HA2 0.047 4.074 3.960 0.113 0.000 0.173 51 G HA3 0.047 4.074 3.960 0.113 0.000 0.173 51 G C -1.384 173.538 174.900 0.036 0.000 1.324 51 G CA -0.638 44.490 45.100 0.048 0.000 1.225 51 G HN 0.479 nan 8.290 nan 0.000 0.494 52 K N 0.344 120.739 120.400 -0.008 0.000 2.298 52 K HA 0.521 4.908 4.320 0.113 0.000 0.280 52 K C -0.039 176.476 176.600 -0.142 0.000 1.032 52 K CA -0.587 55.664 56.287 -0.060 0.000 0.958 52 K CB 0.800 33.244 32.500 -0.094 0.000 0.978 52 K HN 0.499 nan 8.250 nan 0.000 0.472 53 L N 7.616 128.698 121.223 -0.235 0.000 2.410 53 L HA 0.158 4.566 4.340 0.113 0.000 0.273 53 L C -1.733 174.866 176.870 -0.451 0.000 1.144 53 L CA -1.124 53.417 54.840 -0.499 0.000 0.863 53 L CB 0.962 42.508 42.059 -0.856 0.000 1.140 53 L HN 0.669 nan 8.230 nan 0.000 0.463 54 P HA 0.018 nan 4.420 nan 0.000 0.249 54 P C -0.365 176.654 177.300 -0.468 0.000 1.229 54 P CA 0.415 63.254 63.100 -0.436 0.000 0.788 54 P CB 0.138 31.549 31.700 -0.482 0.000 1.072 55 V N -4.831 114.726 119.914 -0.596 0.000 3.074 55 V HA 0.725 4.912 4.120 0.113 0.000 0.314 55 V C -3.187 172.632 176.094 -0.458 0.000 1.117 55 V CA -3.364 58.562 62.300 -0.623 0.000 1.014 55 V CB 1.454 32.938 31.823 -0.566 0.000 1.057 55 V HN -0.341 nan 8.190 nan 0.000 0.438 56 P HA 0.223 nan 4.420 nan 0.000 0.271 56 P C -0.120 177.134 177.300 -0.077 0.000 1.216 56 P CA 0.175 63.203 63.100 -0.121 0.000 0.771 56 P CB 0.431 32.070 31.700 -0.102 0.000 0.864 57 W N 4.403 125.736 121.300 0.055 0.000 2.304 57 W HA -0.171 4.519 4.660 0.050 0.000 0.315 57 W C -0.652 175.911 176.519 0.073 0.000 1.233 57 W CA 1.568 58.959 57.345 0.076 0.000 1.261 57 W CB -2.425 27.162 29.460 0.213 0.000 1.150 57 W HN 0.549 nan 8.180 nan 0.000 0.494 58 P HA -0.189 nan 4.420 nan 0.000 0.219 58 P C 1.595 179.108 177.300 0.356 0.000 1.146 58 P CA 2.731 66.037 63.100 0.343 0.000 0.808 58 P CB -0.553 31.326 31.700 0.299 0.000 0.779 59 T N -3.668 110.952 114.554 0.111 0.000 3.051 59 T HA -0.037 4.380 4.350 0.113 0.000 0.269 59 T C 1.449 176.431 174.700 0.470 0.000 1.127 59 T CA 0.868 63.112 62.100 0.241 0.000 1.107 59 T CB -0.962 67.953 68.868 0.078 0.000 0.898 59 T HN 0.086 nan 8.240 nan 0.000 0.517 60 L N 0.187 121.592 121.223 0.304 0.000 2.616 60 L HA 0.253 4.661 4.340 0.113 0.000 0.229 60 L C 2.469 179.449 176.870 0.184 0.000 1.110 60 L CA -0.136 54.843 54.840 0.231 0.000 0.884 60 L CB -0.084 42.027 42.059 0.087 0.000 1.115 60 L HN 0.113 nan 8.230 nan 0.000 0.481 61 V N 0.647 120.682 119.914 0.202 0.000 2.287 61 V HA -0.326 3.862 4.120 0.113 0.000 0.248 61 V C 2.796 178.953 176.094 0.104 0.000 1.053 61 V CA 2.776 65.095 62.300 0.031 0.000 1.027 61 V CB -0.957 30.756 31.823 -0.183 0.000 0.646 61 V HN 0.672 nan 8.190 nan 0.000 0.447 62 T N -3.146 111.576 114.554 0.280 0.000 2.833 62 T HA -0.205 4.213 4.350 0.113 0.000 0.269 62 T C 1.750 176.623 174.700 0.287 0.000 1.054 62 T CA 1.959 64.253 62.100 0.323 0.000 1.135 62 T CB -0.677 68.492 68.868 0.502 0.000 0.869 62 T HN 0.462 nan 8.240 nan 0.000 0.466 63 T N 1.972 116.686 114.554 0.267 0.000 2.777 63 T HA 0.229 4.646 4.350 0.113 0.000 0.266 63 T C 1.002 175.786 174.700 0.140 0.000 1.040 63 T CA 0.485 62.707 62.100 0.203 0.000 1.141 63 T CB -0.421 68.552 68.868 0.175 0.000 0.868 63 T HN 0.318 nan 8.240 nan 0.000 0.444 69 Q N 0.371 120.115 119.800 -0.093 0.000 2.515 69 Q HA -0.049 4.359 4.340 0.113 0.000 0.212 69 Q C 2.113 177.760 176.000 -0.588 0.000 0.970 69 Q CA 1.577 57.070 55.803 -0.517 0.000 0.941 69 Q CB 0.035 28.115 28.738 -1.097 0.000 0.998 69 Q HN 1.127 nan 8.270 nan 0.000 0.518 70 C N -1.351 117.781 119.300 -0.279 0.000 2.422 70 C HA -0.044 4.483 4.460 0.113 0.000 0.286 70 C C 1.654 176.215 174.990 -0.715 0.000 1.412 70 C CA -0.149 58.605 59.018 -0.441 0.000 1.786 70 C CB -1.365 26.105 27.740 -0.452 0.000 1.835 70 C HN 0.275 nan 8.230 nan 0.000 0.533 71 F N 2.041 121.900 119.950 -0.151 0.000 2.765 71 F HA 0.215 4.805 4.527 0.106 0.000 0.302 71 F C 1.597 177.374 175.800 -0.037 0.000 1.111 71 F CA -0.014 57.956 58.000 -0.050 0.000 1.359 71 F CB -0.481 38.539 39.000 0.033 0.000 1.097 71 F HN 0.028 nan 8.300 nan 0.000 0.577 72 S N 0.964 116.692 115.700 0.046 0.000 2.568 72 S HA 0.044 4.582 4.470 0.113 0.000 0.282 72 S C 0.556 175.218 174.600 0.104 0.000 1.338 72 S CA -0.515 57.715 58.200 0.051 0.000 1.045 72 S CB 0.479 63.702 63.200 0.038 0.000 0.873 72 S HN 0.267 nan 8.310 nan 0.000 0.516 73 R N 2.073 122.600 120.500 0.045 0.000 2.210 73 R HA 0.155 4.563 4.340 0.113 0.000 0.338 73 R C -1.501 174.769 176.300 -0.050 0.000 1.062 73 R CA -0.197 55.926 56.100 0.038 0.000 0.902 73 R CB 0.077 30.393 30.300 0.025 0.000 1.050 73 R HN 0.562 nan 8.270 nan 0.000 0.461 74 Y N 6.569 126.835 120.300 -0.057 0.000 2.425 74 Y HA 0.258 4.874 4.550 0.110 0.000 0.347 74 Y C -1.755 174.076 175.900 -0.115 0.000 0.976 74 Y CA -2.318 55.728 58.100 -0.090 0.000 1.190 74 Y CB 1.066 39.474 38.460 -0.087 0.000 1.136 74 Y HN 0.574 nan 8.280 nan 0.000 0.517 75 P HA -0.092 nan 4.420 nan 0.000 0.266 75 P C 0.563 177.802 177.300 -0.101 0.000 1.193 75 P CA 0.356 63.399 63.100 -0.095 0.000 0.770 75 P CB 0.844 32.455 31.700 -0.149 0.000 0.836 76 D N 1.622 122.008 120.400 -0.024 0.000 2.149 76 D HA -0.266 4.441 4.640 0.113 0.000 0.194 76 D C 1.445 177.739 176.300 -0.009 0.000 1.001 76 D CA 1.776 55.773 54.000 -0.004 0.000 0.849 76 D CB -0.270 40.546 40.800 0.027 0.000 0.939 76 D HN 0.658 nan 8.370 nan 0.000 0.449 77 H N -1.695 117.370 119.070 -0.008 0.000 2.559 77 H HA 0.142 4.766 4.556 0.114 0.000 0.273 77 H C 1.253 176.622 175.328 0.068 0.000 1.000 77 H CA 0.835 56.888 56.048 0.008 0.000 1.195 77 H CB -0.150 29.588 29.762 -0.040 0.000 1.368 77 H HN 0.238 nan 8.280 nan 0.000 0.592 78 M N 0.896 120.270 119.600 -0.377 0.000 2.412 78 M HA 0.126 4.673 4.480 0.113 0.000 0.315 78 M C 1.651 177.980 176.300 0.049 0.000 1.092 78 M CA -0.163 55.077 55.300 -0.100 0.000 0.974 78 M CB 0.707 33.170 32.600 -0.227 0.000 1.437 78 M HN 0.238 nan 8.290 nan 0.000 0.524 79 K N 1.632 122.011 120.400 -0.036 0.000 2.280 79 K HA -0.147 4.241 4.320 0.113 0.000 0.202 79 K C 1.415 177.907 176.600 -0.180 0.000 1.047 79 K CA 1.361 57.603 56.287 -0.075 0.000 0.942 79 K CB -0.061 32.402 32.500 -0.061 0.000 0.739 79 K HN 0.492 nan 8.250 nan 0.000 0.457 80 Q N 0.232 119.893 119.800 -0.230 0.000 2.515 80 Q HA -0.124 4.284 4.340 0.113 0.000 0.212 80 Q C 0.240 175.928 176.000 -0.520 0.000 0.970 80 Q CA 0.993 56.580 55.803 -0.361 0.000 0.941 80 Q CB -0.335 28.171 28.738 -0.387 0.000 0.998 80 Q HN 0.534 nan 8.270 nan 0.000 0.518 81 H N 0.237 119.205 119.070 -0.170 0.000 2.542 81 H HA 0.185 4.808 4.556 0.112 0.000 0.283 81 H C -0.465 174.663 175.328 -0.334 0.000 1.059 81 H CA -0.188 55.745 56.048 -0.192 0.000 1.162 81 H CB 0.615 30.223 29.762 -0.258 0.000 1.539 81 H HN 0.223 nan 8.280 nan 0.000 0.543 82 D N 0.974 121.061 120.400 -0.522 0.000 2.494 82 D HA -0.052 4.655 4.640 0.113 0.000 0.217 82 D C 1.043 177.110 176.300 -0.389 0.000 1.153 82 D CA -0.508 52.974 54.000 -0.862 0.000 0.954 82 D CB -0.361 39.793 40.800 -1.076 0.000 1.034 82 D HN 0.084 nan 8.370 nan 0.000 0.518 83 F N 3.360 123.051 119.950 -0.431 0.000 2.095 83 F HA -0.181 4.411 4.527 0.108 0.000 0.298 83 F C 1.221 176.810 175.800 -0.351 0.000 1.104 83 F CA 1.474 59.222 58.000 -0.421 0.000 1.232 83 F CB -0.242 38.411 39.000 -0.578 0.000 0.987 83 F HN 0.216 nan 8.300 nan 0.000 0.475 84 F N 1.112 120.924 119.950 -0.230 0.000 2.095 84 F HA -0.169 4.433 4.527 0.126 0.000 0.298 84 F C 2.387 178.042 175.800 -0.241 0.000 1.104 84 F CA 1.893 59.748 58.000 -0.241 0.000 1.232 84 F CB -1.035 37.928 39.000 -0.063 0.000 0.987 84 F HN -0.124 nan 8.300 nan 0.000 0.475 85 K N 0.106 120.413 120.400 -0.154 0.000 2.217 85 K HA -0.092 4.296 4.320 0.113 0.000 0.202 85 K C 2.217 178.757 176.600 -0.101 0.000 1.051 85 K CA 1.343 57.509 56.287 -0.203 0.000 0.952 85 K CB -0.372 31.924 32.500 -0.339 0.000 0.736 85 K HN 0.316 nan 8.250 nan 0.000 0.453 86 S N 0.735 116.299 115.700 -0.227 0.000 2.447 86 S HA -0.038 4.500 4.470 0.113 0.000 0.233 86 S C 2.025 176.501 174.600 -0.208 0.000 1.006 86 S CA 0.794 58.870 58.200 -0.206 0.000 0.957 86 S CB -0.031 63.024 63.200 -0.242 0.000 0.773 86 S HN 0.253 nan 8.310 nan 0.000 0.507 87 A N 1.016 123.659 122.820 -0.294 0.000 2.208 87 A HA 0.411 4.799 4.320 0.113 0.000 0.209 87 A C 0.948 178.537 177.584 0.007 0.000 1.161 87 A CA 0.110 52.036 52.037 -0.186 0.000 0.782 87 A CB -0.315 18.525 19.000 -0.268 0.000 0.816 87 A HN 0.492 nan 8.150 nan 0.000 0.477 88 M N 0.060 119.708 119.600 0.080 0.000 2.288 88 M HA 0.242 4.790 4.480 0.113 0.000 0.334 88 M C -1.758 174.590 176.300 0.079 0.000 1.150 88 M CA -2.464 52.949 55.300 0.189 0.000 1.118 88 M CB 0.380 33.243 32.600 0.439 0.000 1.501 88 M HN -0.039 nan 8.290 nan 0.000 0.462 89 P HA 0.035 nan 4.420 nan 0.000 0.245 89 P C 0.412 177.806 177.300 0.156 0.000 1.206 89 P CA 0.811 63.999 63.100 0.147 0.000 0.781 89 P CB 0.358 32.028 31.700 -0.050 0.000 0.994 90 E N 0.523 120.772 120.200 0.082 0.000 2.110 90 E HA 0.144 4.562 4.350 0.113 0.000 0.193 90 E C 1.389 178.026 176.600 0.062 0.000 0.988 90 E CA 1.362 57.800 56.400 0.063 0.000 0.804 90 E CB -0.677 29.049 29.700 0.043 0.000 0.745 90 E HN 0.343 nan 8.360 nan 0.000 0.458 91 G N -0.813 108.027 108.800 0.066 0.000 2.549 91 G HA2 -0.052 3.976 3.960 0.113 0.000 0.404 91 G HA3 -0.052 3.976 3.960 0.113 0.000 0.404 91 G C -1.206 173.752 174.900 0.098 0.000 1.292 91 G CA -0.555 44.548 45.100 0.005 0.000 0.935 91 G HN 0.261 nan 8.290 nan 0.000 0.512 92 Y N -2.945 117.420 120.300 0.109 0.000 2.588 92 Y HA 0.766 5.378 4.550 0.103 0.000 0.343 92 Y C -0.132 175.857 175.900 0.149 0.000 1.065 92 Y CA -1.632 56.564 58.100 0.160 0.000 1.038 92 Y CB 1.157 39.779 38.460 0.270 0.000 1.297 92 Y HN 0.721 nan 8.280 nan 0.000 0.467 93 V N 2.779 122.912 119.914 0.366 0.000 2.465 93 V HA 0.347 4.535 4.120 0.113 0.000 0.279 93 V C -0.429 175.871 176.094 0.343 0.000 1.045 93 V CA -0.476 61.982 62.300 0.263 0.000 0.938 93 V CB 1.173 33.094 31.823 0.164 0.000 0.986 93 V HN 0.845 nan 8.190 nan 0.000 0.467 94 Q N 3.705 123.692 119.800 0.312 0.000 2.325 94 Q HA 0.498 4.906 4.340 0.113 0.000 0.270 94 Q C -0.983 175.113 176.000 0.160 0.000 1.020 94 Q CA -0.519 55.447 55.803 0.270 0.000 0.785 94 Q CB 1.664 30.632 28.738 0.384 0.000 1.259 94 Q HN 0.819 nan 8.270 nan 0.000 0.452 95 E N 3.184 123.440 120.200 0.094 0.000 2.212 95 E HA 0.554 4.972 4.350 0.113 0.000 0.268 95 E C -1.015 175.600 176.600 0.024 0.000 0.902 95 E CA -0.777 55.659 56.400 0.059 0.000 0.779 95 E CB 2.061 31.782 29.700 0.034 0.000 1.172 95 E HN 0.415 nan 8.360 nan 0.000 0.409 96 R N 0.993 121.520 120.500 0.045 0.000 2.771 96 R HA 0.522 4.929 4.340 0.113 0.000 0.274 96 R C -1.027 175.294 176.300 0.035 0.000 0.987 96 R CA -0.885 55.227 56.100 0.020 0.000 0.908 96 R CB 2.366 32.695 30.300 0.048 0.000 1.213 96 R HN 0.398 nan 8.270 nan 0.000 0.468 97 T N 2.571 117.140 114.554 0.024 0.000 2.770 97 T HA 0.490 4.907 4.350 0.113 0.000 0.283 97 T C 0.003 174.631 174.700 -0.119 0.000 0.988 97 T CA -0.468 61.642 62.100 0.017 0.000 0.957 97 T CB 0.747 69.655 68.868 0.068 0.000 0.930 97 T HN 0.309 nan 8.240 nan 0.000 0.443 98 I N 2.830 123.291 120.570 -0.181 0.000 2.354 98 I HA 0.296 4.534 4.170 0.113 0.000 0.286 98 I C 0.080 175.938 176.117 -0.433 0.000 1.007 98 I CA -0.548 60.458 61.300 -0.491 0.000 1.167 98 I CB 1.393 39.026 38.000 -0.612 0.000 1.320 98 I HN 0.492 nan 8.210 nan 0.000 0.458 99 S N 6.446 121.880 115.700 -0.443 0.000 2.423 99 S HA 0.478 5.016 4.470 0.113 0.000 0.317 99 S C -0.395 173.978 174.600 -0.379 0.000 1.065 99 S CA -0.484 57.539 58.200 -0.294 0.000 1.111 99 S CB 0.149 63.240 63.200 -0.182 0.000 0.968 99 S HN 0.251 nan 8.310 nan 0.000 0.474 100 F N 3.021 122.872 119.950 -0.165 0.000 2.444 100 F HA 0.265 4.842 4.527 0.085 0.000 0.360 100 F C 0.955 176.693 175.800 -0.103 0.000 1.106 100 F CA -0.647 57.291 58.000 -0.103 0.000 1.170 100 F CB 0.544 39.509 39.000 -0.058 0.000 1.113 100 F HN 0.387 nan 8.300 nan 0.000 0.521 101 K N 3.906 124.334 120.400 0.046 0.000 2.511 101 K HA -0.088 4.299 4.320 0.113 0.000 0.280 101 K C 0.124 176.739 176.600 0.025 0.000 1.008 101 K CA 0.301 56.594 56.287 0.009 0.000 1.050 101 K CB 0.203 32.704 32.500 0.001 0.000 0.889 101 K HN 0.725 nan 8.250 nan 0.000 0.484 102 D N 1.659 122.053 120.400 -0.009 0.000 2.983 102 D HA -0.210 4.498 4.640 0.113 0.000 0.225 102 D C -0.458 175.826 176.300 -0.026 0.000 1.174 102 D CA 1.449 55.439 54.000 -0.016 0.000 0.831 102 D CB -0.531 40.267 40.800 -0.003 0.000 1.104 102 D HN 0.720 nan 8.370 nan 0.000 0.421 103 D N -2.165 118.204 120.400 -0.051 0.000 3.057 103 D HA 0.532 5.240 4.640 0.113 0.000 0.328 103 D C 0.641 176.752 176.300 -0.315 0.000 1.317 103 D CA 0.238 54.163 54.000 -0.125 0.000 0.973 103 D CB 0.538 41.321 40.800 -0.027 0.000 1.424 103 D HN 0.001 nan 8.370 nan 0.000 0.569 104 G N -0.747 107.555 108.800 -0.831 0.000 2.553 104 G HA2 0.476 4.504 3.960 0.113 0.000 0.278 104 G HA3 0.476 4.504 3.960 0.113 0.000 0.278 104 G C -0.454 173.958 174.900 -0.813 0.000 1.349 104 G CA -0.239 44.060 45.100 -1.336 0.000 1.037 104 G HN 0.658 nan 8.290 nan 0.000 0.508 105 N N -2.765 115.648 118.700 -0.478 0.000 2.242 105 N HA 0.469 5.276 4.740 0.113 0.000 0.292 105 N C -1.793 173.972 175.510 0.425 0.000 1.125 105 N CA -0.855 52.219 53.050 0.040 0.000 0.783 105 N CB 1.598 40.079 38.487 -0.010 0.000 1.558 105 N HN 0.322 nan 8.380 nan 0.000 0.472 106 Y N 0.196 120.726 120.300 0.383 0.000 2.323 106 Y HA 0.467 5.064 4.550 0.078 0.000 0.331 106 Y C 0.166 176.142 175.900 0.126 0.000 1.092 106 Y CA -0.976 57.293 58.100 0.281 0.000 1.150 106 Y CB 1.368 40.001 38.460 0.288 0.000 1.200 106 Y HN 0.354 nan 8.280 nan 0.000 0.472 107 K N 2.239 122.800 120.400 0.269 0.000 2.323 107 K HA 0.541 4.929 4.320 0.113 0.000 0.259 107 K C -0.556 176.116 176.600 0.118 0.000 0.947 107 K CA -0.624 55.753 56.287 0.151 0.000 0.819 107 K CB 1.815 34.381 32.500 0.110 0.000 1.109 107 K HN 0.781 nan 8.250 nan 0.000 0.429 108 T N -0.005 114.609 114.554 0.100 0.000 2.893 108 T HA 0.515 4.932 4.350 0.113 0.000 0.291 108 T C -0.570 174.173 174.700 0.072 0.000 1.028 108 T CA -1.024 61.122 62.100 0.078 0.000 0.995 108 T CB 2.112 71.039 68.868 0.098 0.000 1.051 108 T HN 0.576 nan 8.240 nan 0.000 0.470 109 R N 1.194 121.730 120.500 0.060 0.000 2.532 109 R HA 0.724 5.131 4.340 0.113 0.000 0.297 109 R C -1.477 174.865 176.300 0.069 0.000 0.984 109 R CA -0.620 55.520 56.100 0.066 0.000 0.884 109 R CB 1.544 31.876 30.300 0.052 0.000 1.182 109 R HN 1.012 nan 8.270 nan 0.000 0.442 110 A N 3.571 126.448 122.820 0.095 0.000 2.454 110 A HA 0.527 4.915 4.320 0.113 0.000 0.302 110 A C -1.265 176.373 177.584 0.090 0.000 1.079 110 A CA -0.764 51.328 52.037 0.091 0.000 0.731 110 A CB 1.746 20.817 19.000 0.119 0.000 1.299 110 A HN 0.775 nan 8.150 nan 0.000 0.413 111 E N 0.704 120.933 120.200 0.049 0.000 2.165 111 E HA 0.505 4.923 4.350 0.113 0.000 0.266 111 E C -1.420 175.145 176.600 -0.058 0.000 0.889 111 E CA -0.654 55.754 56.400 0.013 0.000 0.756 111 E CB 2.214 31.923 29.700 0.016 0.000 1.131 111 E HN 0.328 nan 8.360 nan 0.000 0.411 112 V N 4.626 124.421 119.914 -0.199 0.000 2.378 112 V HA 0.415 4.603 4.120 0.113 0.000 0.288 112 V C -0.162 175.726 176.094 -0.343 0.000 1.016 112 V CA -0.528 61.573 62.300 -0.332 0.000 0.840 112 V CB 0.774 32.228 31.823 -0.616 0.000 0.994 112 V HN 0.678 nan 8.190 nan 0.000 0.431 113 K N 3.376 123.656 120.400 -0.200 0.000 2.578 113 K HA 0.602 4.989 4.320 0.113 0.000 0.287 113 K C -1.563 174.964 176.600 -0.121 0.000 1.010 113 K CA -0.935 55.289 56.287 -0.105 0.000 0.889 113 K CB 1.523 34.009 32.500 -0.024 0.000 1.514 113 K HN 0.195 nan 8.250 nan 0.000 0.424 114 F N 1.416 121.349 119.950 -0.027 0.000 2.412 114 F HA 0.228 4.827 4.527 0.121 0.000 0.348 114 F C 0.388 176.176 175.800 -0.019 0.000 1.102 114 F CA 0.033 58.017 58.000 -0.027 0.000 1.196 114 F CB 1.116 40.085 39.000 -0.052 0.000 1.144 114 F HN 0.308 nan 8.300 nan 0.000 0.541 115 E N 2.920 123.203 120.200 0.139 0.000 2.183 115 E HA 0.372 4.790 4.350 0.113 0.000 0.250 115 E C 0.676 177.342 176.600 0.111 0.000 0.901 115 E CA -0.001 56.455 56.400 0.093 0.000 0.741 115 E CB 1.078 30.804 29.700 0.043 0.000 1.182 115 E HN 0.827 nan 8.360 nan 0.000 0.425 116 G N 4.506 113.366 108.800 0.101 0.000 2.556 116 G HA2 -0.324 3.704 3.960 0.113 0.000 0.283 116 G HA3 -0.324 3.704 3.960 0.113 0.000 0.283 116 G C 0.314 175.292 174.900 0.131 0.000 1.177 116 G CA 0.244 45.389 45.100 0.075 0.000 0.978 116 G HN 0.520 nan 8.290 nan 0.000 0.554 117 D N 1.385 121.853 120.400 0.114 0.000 2.342 117 D HA 0.264 4.972 4.640 0.113 0.000 0.221 117 D C 0.749 177.218 176.300 0.281 0.000 1.101 117 D CA 0.867 54.964 54.000 0.161 0.000 0.837 117 D CB 0.224 41.056 40.800 0.054 0.000 0.938 117 D HN 0.314 nan 8.370 nan 0.000 0.508 118 T N 1.524 116.205 114.554 0.211 0.000 2.795 118 T HA 0.226 4.644 4.350 0.113 0.000 0.282 118 T C -0.027 174.608 174.700 -0.108 0.000 0.980 118 T CA -0.606 61.538 62.100 0.073 0.000 1.012 118 T CB 2.025 70.913 68.868 0.032 0.000 0.936 118 T HN -0.071 nan 8.240 nan 0.000 0.457 119 L N 5.342 126.393 121.223 -0.285 0.000 2.281 119 L HA 0.512 4.920 4.340 0.113 0.000 0.285 119 L C -0.866 175.907 176.870 -0.163 0.000 1.074 119 L CA -0.170 54.380 54.840 -0.483 0.000 0.817 119 L CB 0.558 42.401 42.059 -0.359 0.000 1.168 119 L HN 0.393 nan 8.230 nan 0.000 0.434 120 V N 5.297 125.118 119.914 -0.154 0.000 2.555 120 V HA 0.400 4.588 4.120 0.113 0.000 0.302 120 V C -0.139 175.929 176.094 -0.044 0.000 1.038 120 V CA -0.870 61.395 62.300 -0.059 0.000 0.887 120 V CB 1.959 33.758 31.823 -0.040 0.000 0.991 120 V HN 0.794 nan 8.190 nan 0.000 0.434 121 N N 3.929 122.636 118.700 0.011 0.000 2.524 121 N HA 0.391 5.198 4.740 0.113 0.000 0.261 121 N C -0.684 174.856 175.510 0.050 0.000 0.998 121 N CA -0.492 52.579 53.050 0.035 0.000 0.915 121 N CB 1.005 39.545 38.487 0.088 0.000 1.187 121 N HN 0.594 nan 8.380 nan 0.000 0.507 122 R N 3.322 123.841 120.500 0.032 0.000 2.295 122 R HA 0.561 4.969 4.340 0.113 0.000 0.324 122 R C -0.557 175.766 176.300 0.037 0.000 0.968 122 R CA -0.575 55.544 56.100 0.033 0.000 0.837 122 R CB 1.096 31.408 30.300 0.019 0.000 1.133 122 R HN 0.509 nan 8.270 nan 0.000 0.450 123 I N 1.552 122.141 120.570 0.033 0.000 2.582 123 I HA 0.274 4.512 4.170 0.113 0.000 0.292 123 I C -0.397 175.712 176.117 -0.013 0.000 1.066 123 I CA -0.633 60.682 61.300 0.026 0.000 1.053 123 I CB 2.455 40.479 38.000 0.039 0.000 1.241 123 I HN 0.397 nan 8.210 nan 0.000 0.421 124 E N 5.859 126.050 120.200 -0.015 0.000 2.158 124 E HA 0.625 5.043 4.350 0.113 0.000 0.271 124 E C -1.268 175.301 176.600 -0.051 0.000 0.911 124 E CA -0.742 55.629 56.400 -0.049 0.000 0.767 124 E CB 2.891 32.573 29.700 -0.030 0.000 1.120 124 E HN 0.406 nan 8.360 nan 0.000 0.405 125 L N 3.031 124.185 121.223 -0.116 0.000 2.362 125 L HA 0.560 4.968 4.340 0.113 0.000 0.275 125 L C -1.314 175.489 176.870 -0.112 0.000 0.998 125 L CA -0.799 53.970 54.840 -0.119 0.000 0.820 125 L CB 1.127 43.064 42.059 -0.203 0.000 1.270 125 L HN 0.286 nan 8.230 nan 0.000 0.415 126 K N 3.267 123.660 120.400 -0.013 0.000 2.463 126 K HA 0.717 5.105 4.320 0.113 0.000 0.255 126 K C -0.733 175.975 176.600 0.180 0.000 0.942 126 K CA -0.334 55.981 56.287 0.046 0.000 0.814 126 K CB 2.006 34.539 32.500 0.054 0.000 1.122 126 K HN 0.654 nan 8.250 nan 0.000 0.425 127 G N 4.683 113.629 108.800 0.244 0.000 2.416 127 G HA2 0.665 4.693 3.960 0.113 0.000 0.324 127 G HA3 0.665 4.693 3.960 0.113 0.000 0.324 127 G C -0.757 174.418 174.900 0.458 0.000 1.194 127 G CA -0.770 44.663 45.100 0.554 0.000 0.922 127 G HN 0.718 nan 8.290 nan 0.000 0.467 128 I N -1.224 119.601 120.570 0.424 0.000 2.969 128 I HA 0.641 4.879 4.170 0.113 0.000 0.307 128 I C -0.456 175.687 176.117 0.044 0.000 1.149 128 I CA -1.006 60.428 61.300 0.225 0.000 1.008 128 I CB 2.636 40.705 38.000 0.114 0.000 1.232 128 I HN 0.455 nan 8.210 nan 0.000 0.435 129 D N 1.689 122.107 120.400 0.030 0.000 2.870 129 D HA -0.191 4.516 4.640 0.113 0.000 0.228 129 D C -0.641 175.537 176.300 -0.204 0.000 1.147 129 D CA 1.079 55.031 54.000 -0.080 0.000 0.757 129 D CB -1.049 39.681 40.800 -0.118 0.000 1.091 129 D HN 0.421 nan 8.370 nan 0.000 0.429 130 F N 0.907 120.867 119.950 0.017 0.000 2.399 130 F HA 0.220 4.813 4.527 0.111 0.000 0.342 130 F C 1.642 177.433 175.800 -0.015 0.000 1.106 130 F CA -0.047 57.942 58.000 -0.017 0.000 1.196 130 F CB 0.714 39.692 39.000 -0.036 0.000 1.163 130 F HN -0.399 nan 8.300 nan 0.000 0.547 131 K N 2.111 122.587 120.400 0.127 0.000 2.249 131 K HA 0.049 4.436 4.320 0.113 0.000 0.280 131 K C 1.014 177.660 176.600 0.077 0.000 1.033 131 K CA -0.310 56.020 56.287 0.070 0.000 0.946 131 K CB 1.011 33.530 32.500 0.032 0.000 1.005 131 K HN 0.700 nan 8.250 nan 0.000 0.469 132 E N 1.420 121.657 120.200 0.061 0.000 2.085 132 E HA -0.236 4.182 4.350 0.113 0.000 0.194 132 E C 0.126 176.743 176.600 0.028 0.000 0.994 132 E CA 1.512 57.945 56.400 0.055 0.000 0.801 132 E CB 0.208 29.937 29.700 0.048 0.000 0.743 132 E HN 0.481 nan 8.360 nan 0.000 0.453 133 D N -0.681 119.731 120.400 0.020 0.000 2.804 133 D HA 0.198 4.906 4.640 0.113 0.000 0.308 133 D C -0.143 176.158 176.300 0.001 0.000 1.371 133 D CA -0.050 53.954 54.000 0.007 0.000 0.823 133 D CB 0.429 41.236 40.800 0.011 0.000 1.126 133 D HN 0.176 nan 8.370 nan 0.000 0.467 134 G N -0.343 108.458 108.800 0.002 0.000 2.553 134 G HA2 -0.034 3.994 3.960 0.113 0.000 0.278 134 G HA3 -0.034 3.994 3.960 0.113 0.000 0.278 134 G C 1.104 175.983 174.900 -0.034 0.000 1.349 134 G CA -0.414 44.685 45.100 -0.002 0.000 1.037 134 G HN 0.159 nan 8.290 nan 0.000 0.508 135 N N -0.886 117.794 118.700 -0.034 0.000 2.381 135 N HA -0.080 4.728 4.740 0.113 0.000 0.182 135 N C 2.059 177.475 175.510 -0.158 0.000 1.025 135 N CA 0.653 53.667 53.050 -0.061 0.000 0.888 135 N CB -0.025 38.450 38.487 -0.021 0.000 0.965 135 N HN 0.355 nan 8.380 nan 0.000 0.438 136 I N 0.752 121.189 120.570 -0.223 0.000 2.272 136 I HA -0.091 4.146 4.170 0.113 0.000 0.235 136 I C 2.162 177.964 176.117 -0.525 0.000 1.071 136 I CA 0.673 61.718 61.300 -0.425 0.000 1.374 136 I CB -0.426 37.235 38.000 -0.566 0.000 1.121 136 I HN -0.045 nan 8.210 nan 0.000 0.420 137 L N 0.268 121.271 121.223 -0.367 0.000 2.291 137 L HA -0.031 4.376 4.340 0.113 0.000 0.214 137 L C 2.178 178.904 176.870 -0.240 0.000 1.120 137 L CA 1.027 55.658 54.840 -0.349 0.000 0.799 137 L CB -0.872 41.096 42.059 -0.150 0.000 0.925 137 L HN 0.410 nan 8.230 nan 0.000 0.446 138 G N -2.645 106.058 108.800 -0.160 0.000 2.985 138 G HA2 -0.078 3.950 3.960 0.113 0.000 0.209 138 G HA3 -0.078 3.950 3.960 0.113 0.000 0.209 138 G C 0.340 175.251 174.900 0.020 0.000 1.165 138 G CA -0.272 44.805 45.100 -0.038 0.000 0.776 138 G HN 0.549 nan 8.290 nan 0.000 0.541 139 H N -0.266 118.739 119.070 -0.107 0.000 2.672 139 H HA -0.115 4.507 4.556 0.111 0.000 0.325 139 H C 0.595 175.892 175.328 -0.052 0.000 1.158 139 H CA 1.274 57.265 56.048 -0.095 0.000 1.134 139 H CB -1.142 28.559 29.762 -0.101 0.000 1.553 139 H HN 0.493 nan 8.280 nan 0.000 0.419 140 K N 0.672 121.075 120.400 0.006 0.000 2.373 140 K HA 0.285 4.673 4.320 0.113 0.000 0.202 140 K C 0.690 177.307 176.600 0.028 0.000 1.025 140 K CA -0.036 56.264 56.287 0.022 0.000 1.115 140 K CB 1.134 33.639 32.500 0.008 0.000 0.858 140 K HN 0.161 nan 8.250 nan 0.000 0.525 141 L N 2.161 123.397 121.223 0.022 0.000 2.289 141 L HA 0.229 4.637 4.340 0.113 0.000 0.285 141 L C 0.349 177.275 176.870 0.094 0.000 1.049 141 L CA -0.582 54.282 54.840 0.040 0.000 0.804 141 L CB 1.056 43.100 42.059 -0.025 0.000 1.195 141 L HN 0.096 nan 8.230 nan 0.000 0.428 142 E N 1.260 121.525 120.200 0.107 0.000 2.404 142 E HA -0.071 4.346 4.350 0.113 0.000 0.261 142 E C -0.953 175.771 176.600 0.206 0.000 1.074 142 E CA -0.088 56.398 56.400 0.143 0.000 0.917 142 E CB 0.667 30.435 29.700 0.114 0.000 0.965 142 E HN 0.354 nan 8.360 nan 0.000 0.433 143 Y N 4.175 124.531 120.300 0.093 0.000 2.636 143 Y HA 0.099 4.725 4.550 0.127 0.000 0.334 143 Y C -0.770 175.202 175.900 0.120 0.000 1.286 143 Y CA -0.275 57.892 58.100 0.111 0.000 1.688 143 Y CB -0.823 37.684 38.460 0.077 0.000 1.662 143 Y HN 0.501 nan 8.280 nan 0.000 0.465 144 N N 0.973 119.685 118.700 0.021 0.000 3.277 144 N HA 0.386 5.193 4.740 0.113 0.000 0.278 144 N C -2.359 173.253 175.510 0.169 0.000 1.544 144 N CA -1.046 52.029 53.050 0.041 0.000 0.869 144 N CB 1.290 39.822 38.487 0.076 0.000 1.584 144 N HN 0.132 nan 8.380 nan 0.000 0.564 145 Y N -0.676 119.635 120.300 0.019 0.000 2.376 145 Y HA 0.411 5.064 4.550 0.172 0.000 0.321 145 Y C -1.605 174.332 175.900 0.062 0.000 1.189 145 Y CA -0.733 57.402 58.100 0.058 0.000 1.069 145 Y CB 1.578 40.066 38.460 0.047 0.000 1.292 145 Y HN 0.573 nan 8.280 nan 0.000 0.430 146 N N 2.684 121.336 118.700 -0.081 0.000 2.518 146 N HA 0.284 5.092 4.740 0.113 0.000 0.283 146 N C -0.620 174.979 175.510 0.148 0.000 1.119 146 N CA -0.253 52.804 53.050 0.013 0.000 0.983 146 N CB 1.706 40.150 38.487 -0.071 0.000 1.139 146 N HN 0.524 nan 8.380 nan 0.000 0.465 147 S N 1.440 117.224 115.700 0.140 0.000 2.568 147 S HA 0.092 4.629 4.470 0.113 0.000 0.282 147 S C 0.129 174.812 174.600 0.138 0.000 1.338 147 S CA -0.198 58.076 58.200 0.124 0.000 1.045 147 S CB 0.054 63.288 63.200 0.057 0.000 0.873 147 S HN 0.651 nan 8.310 nan 0.000 0.516 148 H N 0.211 119.282 119.070 0.002 0.000 3.017 148 H HA 0.458 5.072 4.556 0.098 0.000 0.346 148 H C -1.706 173.548 175.328 -0.123 0.000 1.286 148 H CA -1.137 54.882 56.048 -0.047 0.000 1.120 148 H CB 0.749 30.493 29.762 -0.030 0.000 1.860 148 H HN 0.425 nan 8.280 nan 0.000 0.542 149 N N 0.547 119.167 118.700 -0.133 0.000 2.399 149 N HA 0.294 5.101 4.740 0.113 0.000 0.295 149 N C -0.680 174.547 175.510 -0.473 0.000 1.048 149 N CA -0.643 52.169 53.050 -0.396 0.000 0.886 149 N CB 2.614 40.653 38.487 -0.747 0.000 1.185 149 N HN 0.336 nan 8.380 nan 0.000 0.487 150 V N 3.467 123.065 119.914 -0.526 0.000 2.348 150 V HA 0.226 4.414 4.120 0.113 0.000 0.270 150 V C -0.697 175.195 176.094 -0.337 0.000 1.037 150 V CA -0.545 61.437 62.300 -0.530 0.000 0.872 150 V CB -0.597 30.865 31.823 -0.602 0.000 1.002 150 V HN 0.462 nan 8.190 nan 0.000 0.464 151 Y N 5.318 125.674 120.300 0.094 0.000 2.383 151 Y HA 0.522 5.142 4.550 0.117 0.000 0.344 151 Y C 0.418 176.346 175.900 0.046 0.000 0.986 151 Y CA -0.388 57.760 58.100 0.080 0.000 1.175 151 Y CB 0.736 39.248 38.460 0.086 0.000 1.152 151 Y HN 0.455 nan 8.280 nan 0.000 0.511 152 I N 2.653 123.238 120.570 0.025 0.000 2.437 152 I HA 0.438 4.675 4.170 0.113 0.000 0.298 152 I C 0.180 176.290 176.117 -0.012 0.000 0.984 152 I CA -0.444 60.820 61.300 -0.061 0.000 1.214 152 I CB 1.985 39.810 38.000 -0.292 0.000 1.365 152 I HN 0.510 nan 8.210 nan 0.000 0.469 153 T N 3.993 118.556 114.554 0.014 0.000 2.903 153 T HA 0.694 5.112 4.350 0.113 0.000 0.299 153 T C -0.689 174.005 174.700 -0.010 0.000 1.093 153 T CA -0.460 61.661 62.100 0.035 0.000 1.002 153 T CB 1.505 70.407 68.868 0.057 0.000 1.127 153 T HN 0.661 nan 8.240 nan 0.000 0.488 154 A N 2.139 124.964 122.820 0.007 0.000 2.407 154 A HA 0.508 4.896 4.320 0.113 0.000 0.248 154 A C -0.071 177.489 177.584 -0.040 0.000 1.082 154 A CA -0.173 51.844 52.037 -0.033 0.000 0.785 154 A CB 0.182 19.187 19.000 0.008 0.000 1.020 154 A HN 0.746 nan 8.150 nan 0.000 0.489 155 D N 1.145 121.496 120.400 -0.081 0.000 2.434 155 D HA 0.236 4.944 4.640 0.113 0.000 0.275 155 D C 0.725 177.000 176.300 -0.042 0.000 1.172 155 D CA -0.281 53.687 54.000 -0.053 0.000 0.916 155 D CB 0.366 41.121 40.800 -0.073 0.000 1.041 155 D HN 0.513 nan 8.370 nan 0.000 0.501 156 K N 0.962 121.353 120.400 -0.015 0.000 2.211 156 K HA -0.104 4.283 4.320 0.113 0.000 0.203 156 K C 1.596 178.197 176.600 0.002 0.000 1.050 156 K CA 0.783 57.068 56.287 -0.004 0.000 0.945 156 K CB 0.372 32.877 32.500 0.008 0.000 0.732 156 K HN 0.499 nan 8.250 nan 0.000 0.451 157 Q N 0.826 120.628 119.800 0.003 0.000 2.170 157 Q HA -0.130 4.278 4.340 0.113 0.000 0.203 157 Q C 1.248 177.254 176.000 0.009 0.000 0.976 157 Q CA 1.256 57.064 55.803 0.008 0.000 0.858 157 Q CB -0.088 28.656 28.738 0.010 0.000 0.907 157 Q HN 0.216 nan 8.270 nan 0.000 0.433 158 K N 0.470 120.869 120.400 -0.001 0.000 2.387 158 K HA 0.037 4.425 4.320 0.113 0.000 0.198 158 K C -0.074 176.530 176.600 0.007 0.000 1.022 158 K CA -0.135 56.153 56.287 0.002 0.000 1.128 158 K CB 0.291 32.784 32.500 -0.012 0.000 0.853 158 K HN 0.066 nan 8.250 nan 0.000 0.523 159 N N 0.414 119.120 118.700 0.009 0.000 2.727 159 N HA -0.181 4.627 4.740 0.113 0.000 0.249 159 N C -0.538 174.995 175.510 0.038 0.000 1.048 159 N CA 1.066 54.138 53.050 0.037 0.000 0.714 159 N CB -0.983 37.544 38.487 0.066 0.000 0.959 159 N HN 0.469 nan 8.380 nan 0.000 0.544 160 G N -1.210 107.527 108.800 -0.105 0.000 2.793 160 G HA2 0.701 4.729 3.960 0.113 0.000 0.248 160 G HA3 0.701 4.729 3.960 0.113 0.000 0.248 160 G C -0.715 173.853 174.900 -0.553 0.000 1.198 160 G CA -0.241 44.608 45.100 -0.418 0.000 0.865 160 G HN 0.652 nan 8.290 nan 0.000 0.534 161 I N -2.868 117.276 120.570 -0.709 0.000 3.074 161 I HA 0.838 5.076 4.170 0.113 0.000 0.310 161 I C -1.244 174.688 176.117 -0.308 0.000 1.153 161 I CA -1.221 59.779 61.300 -0.501 0.000 0.993 161 I CB 2.592 40.192 38.000 -0.666 0.000 1.237 161 I HN 0.353 nan 8.210 nan 0.000 0.443 162 K N 1.911 122.208 120.400 -0.172 0.000 2.395 162 K HA 0.912 5.300 4.320 0.113 0.000 0.247 162 K C -1.233 175.361 176.600 -0.009 0.000 0.973 162 K CA -0.963 55.263 56.287 -0.102 0.000 0.828 162 K CB 2.447 34.949 32.500 0.003 0.000 1.272 162 K HN 0.860 nan 8.250 nan 0.000 0.439 163 A N 1.767 124.614 122.820 0.045 0.000 2.539 163 A HA 0.612 5.000 4.320 0.113 0.000 0.296 163 A C -1.483 176.289 177.584 0.314 0.000 1.073 163 A CA -0.865 51.296 52.037 0.208 0.000 0.700 163 A CB 1.305 20.468 19.000 0.273 0.000 1.296 163 A HN 0.739 nan 8.150 nan 0.000 0.405 164 N N 0.340 119.290 118.700 0.416 0.000 2.260 164 N HA 0.790 5.598 4.740 0.113 0.000 0.293 164 N C -1.524 174.322 175.510 0.559 0.000 1.058 164 N CA -0.033 53.249 53.050 0.387 0.000 0.824 164 N CB 2.468 41.119 38.487 0.274 0.000 1.551 164 N HN 0.741 nan 8.380 nan 0.000 0.475 165 F N -1.343 118.725 119.950 0.196 0.000 2.807 165 F HA 0.520 5.086 4.527 0.065 0.000 0.316 165 F C -1.649 174.188 175.800 0.062 0.000 1.162 165 F CA -1.153 56.941 58.000 0.156 0.000 0.910 165 F CB 1.322 40.384 39.000 0.102 0.000 1.314 165 F HN 0.002 nan 8.300 nan 0.000 0.454 166 K N 2.416 122.913 120.400 0.161 0.000 2.323 166 K HA 0.610 4.998 4.320 0.113 0.000 0.259 166 K C -1.365 175.192 176.600 -0.072 0.000 0.947 166 K CA -0.813 55.469 56.287 -0.008 0.000 0.819 166 K CB 2.189 34.691 32.500 0.004 0.000 1.109 166 K HN 0.426 nan 8.250 nan 0.000 0.429 167 I N 3.021 123.461 120.570 -0.217 0.000 2.392 167 I HA 0.299 4.537 4.170 0.113 0.000 0.295 167 I C 0.132 176.021 176.117 -0.379 0.000 0.985 167 I CA -0.641 60.423 61.300 -0.392 0.000 1.221 167 I CB 1.371 39.055 38.000 -0.526 0.000 1.366 167 I HN 0.475 nan 8.210 nan 0.000 0.467 168 R N 5.453 125.726 120.500 -0.379 0.000 2.275 168 R HA 0.340 4.747 4.340 0.113 0.000 0.326 168 R C -0.685 175.434 176.300 -0.302 0.000 0.973 168 R CA -0.683 55.267 56.100 -0.250 0.000 0.854 168 R CB 0.910 31.130 30.300 -0.134 0.000 1.156 168 R HN 0.491 nan 8.270 nan 0.000 0.487 169 H N 2.037 121.066 119.070 -0.068 0.000 2.562 169 H HA 0.157 4.753 4.556 0.068 0.000 0.314 169 H C -0.019 175.299 175.328 -0.017 0.000 1.079 169 H CA -0.521 55.495 56.048 -0.054 0.000 1.349 169 H CB 0.972 30.755 29.762 0.035 0.000 1.432 169 H HN 0.308 nan 8.280 nan 0.000 0.479 170 N N 3.558 122.320 118.700 0.104 0.000 2.475 170 N HA 0.083 4.891 4.740 0.113 0.000 0.267 170 N C 0.405 175.966 175.510 0.084 0.000 1.169 170 N CA 0.028 53.122 53.050 0.073 0.000 0.947 170 N CB 0.918 39.439 38.487 0.057 0.000 1.061 170 N HN 0.451 nan 8.380 nan 0.000 0.466 171 I N 1.099 121.708 120.570 0.066 0.000 2.532 171 I HA 0.031 4.269 4.170 0.113 0.000 0.292 171 I C 1.865 178.011 176.117 0.048 0.000 1.014 171 I CA -0.503 60.830 61.300 0.055 0.000 1.340 171 I CB 0.999 39.026 38.000 0.046 0.000 1.422 171 I HN 0.585 nan 8.210 nan 0.000 0.528 172 E N 2.796 123.024 120.200 0.046 0.000 2.463 172 E HA -0.224 4.193 4.350 0.113 0.000 0.201 172 E C 0.383 177.004 176.600 0.034 0.000 1.045 172 E CA 1.010 57.436 56.400 0.043 0.000 0.872 172 E CB -0.200 29.525 29.700 0.042 0.000 0.797 172 E HN 0.769 nan 8.360 nan 0.000 0.538 173 D N -0.407 120.011 120.400 0.030 0.000 2.340 173 D HA 0.115 4.822 4.640 0.113 0.000 0.217 173 D C 1.300 177.614 176.300 0.023 0.000 1.081 173 D CA 0.397 54.411 54.000 0.024 0.000 0.842 173 D CB 0.495 41.307 40.800 0.021 0.000 0.934 173 D HN 0.303 nan 8.370 nan 0.000 0.511 174 G N -0.578 108.239 108.800 0.027 0.000 2.194 174 G HA2 -0.267 3.760 3.960 0.113 0.000 0.236 174 G HA3 -0.267 3.760 3.960 0.113 0.000 0.236 174 G C 0.430 175.344 174.900 0.023 0.000 0.987 174 G CA 0.313 45.428 45.100 0.024 0.000 0.635 174 G HN 0.605 nan 8.290 nan 0.000 0.520 175 S N -1.367 114.348 115.700 0.025 0.000 2.646 175 S HA 0.773 5.311 4.470 0.113 0.000 0.273 175 S C 0.160 174.779 174.600 0.031 0.000 1.168 175 S CA 0.291 58.506 58.200 0.024 0.000 1.013 175 S CB 1.483 64.696 63.200 0.023 0.000 1.098 175 S HN 0.947 nan 8.310 nan 0.000 0.544 176 V N 2.132 122.065 119.914 0.031 0.000 2.638 176 V HA 0.447 4.635 4.120 0.113 0.000 0.306 176 V C -0.950 175.176 176.094 0.054 0.000 1.052 176 V CA -0.690 61.633 62.300 0.037 0.000 0.885 176 V CB 1.670 33.501 31.823 0.014 0.000 0.999 176 V HN 0.836 nan 8.190 nan 0.000 0.424 177 Q N 3.723 123.580 119.800 0.095 0.000 2.398 177 Q HA 0.527 4.935 4.340 0.113 0.000 0.251 177 Q C -1.022 175.059 176.000 0.136 0.000 0.999 177 Q CA -0.284 55.604 55.803 0.142 0.000 0.874 177 Q CB 1.363 30.223 28.738 0.203 0.000 1.215 177 Q HN 0.695 nan 8.270 nan 0.000 0.470 178 L N 3.359 124.623 121.223 0.068 0.000 2.380 178 L HA 0.685 5.092 4.340 0.113 0.000 0.273 178 L C -0.943 175.908 176.870 -0.033 0.000 1.138 178 L CA 0.338 55.174 54.840 -0.006 0.000 0.832 178 L CB 1.027 43.069 42.059 -0.027 0.000 1.124 178 L HN 0.722 nan 8.230 nan 0.000 0.454 179 A N 4.460 127.191 122.820 -0.149 0.000 2.545 179 A HA 0.407 4.795 4.320 0.113 0.000 0.300 179 A C -0.873 176.583 177.584 -0.214 0.000 1.252 179 A CA -0.740 51.075 52.037 -0.370 0.000 0.753 179 A CB -0.109 18.611 19.000 -0.467 0.000 1.144 179 A HN 0.714 nan 8.150 nan 0.000 0.457 180 D N 1.815 122.067 120.400 -0.246 0.000 2.390 180 D HA 0.236 4.944 4.640 0.113 0.000 0.249 180 D C -0.528 175.626 176.300 -0.244 0.000 1.144 180 D CA 0.987 54.884 54.000 -0.172 0.000 0.880 180 D CB 0.606 41.316 40.800 -0.150 0.000 1.182 180 D HN 0.557 nan 8.370 nan 0.000 0.451 181 H N 1.259 120.049 119.070 -0.467 0.000 2.481 181 H HA 0.253 4.855 4.556 0.076 0.000 0.333 181 H C -0.881 174.285 175.328 -0.269 0.000 1.066 181 H CA -0.531 55.181 56.048 -0.559 0.000 1.209 181 H CB 0.811 29.735 29.762 -1.398 0.000 1.445 181 H HN 0.287 nan 8.280 nan 0.000 0.488 182 Y N 2.546 122.750 120.300 -0.159 0.000 2.364 182 Y HA 0.395 5.013 4.550 0.114 0.000 0.340 182 Y C -0.878 175.027 175.900 0.008 0.000 0.975 182 Y CA -0.834 57.234 58.100 -0.052 0.000 1.089 182 Y CB 1.465 39.897 38.460 -0.047 0.000 1.192 182 Y HN 0.658 nan 8.280 nan 0.000 0.454 183 Q N 4.823 124.347 119.800 -0.460 0.000 2.359 183 Q HA 0.532 4.940 4.340 0.113 0.000 0.274 183 Q C -1.936 173.795 176.000 -0.448 0.000 1.074 183 Q CA -0.774 54.858 55.803 -0.285 0.000 0.810 183 Q CB 2.072 30.852 28.738 0.069 0.000 1.342 183 Q HN 0.830 nan 8.270 nan 0.000 0.427 184 Q N 2.162 121.793 119.800 -0.282 0.000 2.331 184 Q HA 0.506 4.914 4.340 0.113 0.000 0.272 184 Q C -1.585 174.353 176.000 -0.102 0.000 1.062 184 Q CA -0.889 54.781 55.803 -0.222 0.000 0.806 184 Q CB 2.311 30.920 28.738 -0.215 0.000 1.312 184 Q HN 0.562 nan 8.270 nan 0.000 0.431 185 N N 0.443 119.047 118.700 -0.161 0.000 2.249 185 N HA 0.596 5.404 4.740 0.113 0.000 0.296 185 N C -1.625 173.803 175.510 -0.138 0.000 1.051 185 N CA -0.390 52.594 53.050 -0.110 0.000 0.815 185 N CB 2.327 40.662 38.487 -0.253 0.000 1.487 185 N HN 0.334 nan 8.380 nan 0.000 0.475 186 T N 1.268 115.888 114.554 0.110 0.000 2.912 186 T HA 0.552 4.970 4.350 0.113 0.000 0.299 186 T C -2.865 172.033 174.700 0.330 0.000 1.052 186 T CA -1.269 60.929 62.100 0.163 0.000 0.996 186 T CB 2.211 71.140 68.868 0.103 0.000 1.070 186 T HN 0.246 nan 8.240 nan 0.000 0.465 187 P HA 0.375 nan 4.420 nan 0.000 0.275 187 P C 0.420 177.823 177.300 0.172 0.000 1.228 187 P CA -0.377 62.883 63.100 0.267 0.000 0.786 187 P CB 1.007 32.818 31.700 0.184 0.000 0.927 188 I N 0.437 121.094 120.570 0.146 0.000 2.400 188 I HA 0.024 4.262 4.170 0.113 0.000 0.248 188 I C 1.682 177.842 176.117 0.071 0.000 1.109 188 I CA 0.886 62.245 61.300 0.098 0.000 1.425 188 I CB -0.573 37.475 38.000 0.081 0.000 1.094 188 I HN 0.420 nan 8.210 nan 0.000 0.425 189 G N 0.850 109.687 108.800 0.063 0.000 2.588 189 G HA2 0.105 4.133 3.960 0.113 0.000 0.281 189 G HA3 0.105 4.133 3.960 0.113 0.000 0.281 189 G C -0.073 174.852 174.900 0.042 0.000 1.236 189 G CA 0.025 45.151 45.100 0.043 0.000 0.969 189 G HN 0.359 nan 8.290 nan 0.000 0.504 190 D N -1.625 118.793 120.400 0.029 0.000 2.369 190 D HA 0.186 4.894 4.640 0.113 0.000 0.211 190 D C 1.275 177.587 176.300 0.019 0.000 1.077 190 D CA 0.046 54.063 54.000 0.027 0.000 0.842 190 D CB -0.078 40.735 40.800 0.022 0.000 0.947 190 D HN 0.527 nan 8.370 nan 0.000 0.509 191 G N 1.283 110.090 108.800 0.012 0.000 2.606 191 G HA2 0.417 4.444 3.960 0.113 0.000 0.252 191 G HA3 0.417 4.444 3.960 0.113 0.000 0.252 191 G C -2.105 172.795 174.900 0.000 0.000 1.206 191 G CA -0.977 44.124 45.100 0.001 0.000 0.861 191 G HN 0.042 nan 8.290 nan 0.000 0.561 192 P HA 0.293 nan 4.420 nan 0.000 0.271 192 P C -0.063 177.223 177.300 -0.023 0.000 1.218 192 P CA -0.190 62.906 63.100 -0.006 0.000 0.780 192 P CB 1.330 33.023 31.700 -0.012 0.000 0.901 193 V N 0.204 120.113 119.914 -0.009 0.000 3.113 193 V HA 0.548 4.736 4.120 0.113 0.000 0.316 193 V C -0.259 175.832 176.094 -0.005 0.000 1.125 193 V CA -1.318 60.960 62.300 -0.037 0.000 1.026 193 V CB 1.551 33.370 31.823 -0.006 0.000 1.080 193 V HN 0.270 nan 8.190 nan 0.000 0.444 194 L N 2.339 123.543 121.223 -0.032 0.000 2.290 194 L HA 0.492 4.900 4.340 0.113 0.000 0.284 194 L C -0.601 176.317 176.870 0.080 0.000 1.078 194 L CA -0.301 54.527 54.840 -0.020 0.000 0.815 194 L CB 1.087 43.082 42.059 -0.106 0.000 1.162 194 L HN 0.504 nan 8.230 nan 0.000 0.435 195 L N 6.190 127.444 121.223 0.051 0.000 2.276 195 L HA 0.456 4.863 4.340 0.113 0.000 0.286 195 L C -2.019 174.904 176.870 0.089 0.000 1.024 195 L CA -1.728 53.150 54.840 0.062 0.000 0.826 195 L CB 1.195 43.278 42.059 0.040 0.000 1.211 195 L HN 0.398 nan 8.230 nan 0.000 0.422 196 P HA 0.227 nan 4.420 nan 0.000 0.281 196 P C -0.953 176.517 177.300 0.283 0.000 1.249 196 P CA -0.612 62.678 63.100 0.316 0.000 0.810 196 P CB 1.343 33.267 31.700 0.372 0.000 1.008 197 D N 0.804 121.401 120.400 0.327 0.000 2.361 197 D HA 0.076 4.784 4.640 0.113 0.000 0.239 197 D C 0.360 176.761 176.300 0.169 0.000 1.200 197 D CA 0.320 54.398 54.000 0.131 0.000 0.915 197 D CB 0.034 40.826 40.800 -0.013 0.000 1.170 197 D HN 0.254 nan 8.370 nan 0.000 0.444 198 N N 1.678 120.458 118.700 0.133 0.000 2.412 198 N HA 0.060 4.868 4.740 0.113 0.000 0.254 198 N C 0.169 175.818 175.510 0.232 0.000 1.232 198 N CA 0.541 53.688 53.050 0.162 0.000 0.880 198 N CB 0.190 38.750 38.487 0.121 0.000 1.076 198 N HN 0.487 nan 8.380 nan 0.000 0.458 199 H N -0.846 118.287 119.070 0.106 0.000 2.863 199 H HA 0.372 4.997 4.556 0.114 0.000 0.274 199 H C -1.379 174.057 175.328 0.180 0.000 1.457 199 H CA -0.855 55.243 56.048 0.083 0.000 1.151 199 H CB 0.630 30.350 29.762 -0.069 0.000 1.844 199 H HN 0.532 nan 8.280 nan 0.000 0.562 200 Y N -0.478 119.791 120.300 -0.051 0.000 2.615 200 Y HA 0.688 5.302 4.550 0.108 0.000 0.341 200 Y C -1.597 174.181 175.900 -0.202 0.000 1.089 200 Y CA -1.508 56.432 58.100 -0.267 0.000 1.049 200 Y CB 1.595 39.784 38.460 -0.452 0.000 1.296 200 Y HN 0.482 nan 8.280 nan 0.000 0.470 201 L N 2.711 123.852 121.223 -0.138 0.000 2.280 201 L HA 0.465 4.873 4.340 0.113 0.000 0.287 201 L C 0.031 176.819 176.870 -0.136 0.000 1.023 201 L CA -0.852 53.875 54.840 -0.188 0.000 0.819 201 L CB 1.768 43.709 42.059 -0.196 0.000 1.212 201 L HN 0.792 nan 8.230 nan 0.000 0.420 202 S N 2.406 118.050 115.700 -0.093 0.000 2.439 202 S HA 0.414 4.952 4.470 0.113 0.000 0.282 202 S C 0.059 174.563 174.600 -0.160 0.000 1.170 202 S CA -0.524 57.636 58.200 -0.068 0.000 1.054 202 S CB 0.291 63.514 63.200 0.038 0.000 0.956 202 S HN 0.665 nan 8.310 nan 0.000 0.490 203 T N 3.213 117.588 114.554 -0.298 0.000 2.792 203 T HA 0.658 5.076 4.350 0.113 0.000 0.280 203 T C -0.986 173.608 174.700 -0.176 0.000 0.990 203 T CA -0.908 61.005 62.100 -0.311 0.000 0.960 203 T CB 1.400 69.864 68.868 -0.673 0.000 0.939 203 T HN 0.536 nan 8.240 nan 0.000 0.439 204 Q N 1.722 121.514 119.800 -0.014 0.000 2.321 204 Q HA 0.689 5.097 4.340 0.113 0.000 0.270 204 Q C -1.073 174.982 176.000 0.092 0.000 1.032 204 Q CA -0.538 55.312 55.803 0.079 0.000 0.784 204 Q CB 2.536 31.349 28.738 0.126 0.000 1.264 204 Q HN 0.803 nan 8.270 nan 0.000 0.448 205 S N 0.896 116.658 115.700 0.104 0.000 2.557 205 S HA 0.896 5.434 4.470 0.113 0.000 0.291 205 S C -1.285 173.337 174.600 0.037 0.000 1.116 205 S CA -0.867 57.334 58.200 0.002 0.000 0.992 205 S CB 1.719 64.803 63.200 -0.194 0.000 1.028 205 S HN 0.623 nan 8.310 nan 0.000 0.484 206 A N 3.404 126.220 122.820 -0.007 0.000 2.330 206 A HA 0.791 5.179 4.320 0.113 0.000 0.313 206 A C -0.864 176.685 177.584 -0.058 0.000 1.124 206 A CA -0.663 51.374 52.037 0.001 0.000 0.774 206 A CB 0.537 19.559 19.000 0.037 0.000 1.198 206 A HN 0.792 nan 8.150 nan 0.000 0.465 207 L N 2.429 123.586 121.223 -0.110 0.000 2.325 207 L HA 0.765 5.173 4.340 0.113 0.000 0.278 207 L C 0.489 177.323 176.870 -0.059 0.000 1.023 207 L CA -0.399 54.307 54.840 -0.224 0.000 0.811 207 L CB 1.846 43.504 42.059 -0.668 0.000 1.249 207 L HN 0.922 nan 8.230 nan 0.000 0.431 208 S N 1.398 117.153 115.700 0.093 0.000 2.752 208 S HA 0.690 5.228 4.470 0.113 0.000 0.284 208 S C -1.358 173.349 174.600 0.179 0.000 1.189 208 S CA -1.134 57.185 58.200 0.199 0.000 0.835 208 S CB 2.491 65.747 63.200 0.093 0.000 1.192 208 S HN 0.374 nan 8.310 nan 0.000 0.506 209 K N 0.942 121.405 120.400 0.105 0.000 2.318 209 K HA 0.497 4.885 4.320 0.113 0.000 0.249 209 K C -1.676 175.051 176.600 0.212 0.000 0.942 209 K CA -0.529 55.819 56.287 0.102 0.000 0.808 209 K CB 1.774 34.257 32.500 -0.028 0.000 1.189 209 K HN 0.796 nan 8.250 nan 0.000 0.428 210 D N 3.398 124.040 120.400 0.403 0.000 2.316 210 D HA 0.129 4.837 4.640 0.113 0.000 0.245 210 D C -1.424 174.898 176.300 0.037 0.000 1.171 210 D CA -2.019 52.029 54.000 0.081 0.000 0.856 210 D CB 1.172 41.904 40.800 -0.113 0.000 1.090 210 D HN 0.098 nan 8.370 nan 0.000 0.476 211 P HA -0.064 nan 4.420 nan 0.000 0.230 211 P C -0.030 177.261 177.300 -0.016 0.000 1.158 211 P CA 0.734 63.841 63.100 0.012 0.000 0.769 211 P CB 0.283 31.987 31.700 0.007 0.000 0.807 212 N N -0.747 117.925 118.700 -0.047 0.000 2.230 212 N HA 0.042 4.850 4.740 0.113 0.000 0.202 212 N C 0.094 175.548 175.510 -0.094 0.000 1.119 212 N CA -0.109 52.906 53.050 -0.058 0.000 0.851 212 N CB 0.131 38.585 38.487 -0.054 0.000 0.990 212 N HN 0.043 nan 8.380 nan 0.000 0.497 213 E N 1.030 121.138 120.200 -0.154 0.000 2.134 213 E HA 0.210 4.628 4.350 0.113 0.000 0.278 213 E C 0.108 176.632 176.600 -0.126 0.000 0.959 213 E CA -0.170 56.077 56.400 -0.256 0.000 0.783 213 E CB 0.809 30.095 29.700 -0.689 0.000 1.095 213 E HN -0.022 nan 8.360 nan 0.000 0.399 214 K N 2.940 123.301 120.400 -0.064 0.000 2.356 214 K HA 0.200 4.588 4.320 0.113 0.000 0.195 214 K C 0.288 176.916 176.600 0.046 0.000 1.037 214 K CA 0.041 56.330 56.287 0.003 0.000 1.014 214 K CB 0.390 32.888 32.500 -0.003 0.000 0.815 214 K HN 0.331 nan 8.250 nan 0.000 0.507 215 R N 1.529 122.050 120.500 0.035 0.000 2.679 215 R HA 0.029 4.437 4.340 0.113 0.000 0.269 215 R C -0.153 176.292 176.300 0.242 0.000 1.076 215 R CA -0.419 55.743 56.100 0.104 0.000 1.160 215 R CB 0.298 30.648 30.300 0.083 0.000 1.054 215 R HN -0.048 nan 8.270 nan 0.000 0.507 216 D N 1.862 122.416 120.400 0.257 0.000 2.383 216 D HA 0.020 4.728 4.640 0.113 0.000 0.252 216 D C -0.513 176.104 176.300 0.528 0.000 1.166 216 D CA 0.613 54.831 54.000 0.363 0.000 0.879 216 D CB 0.369 41.348 40.800 0.298 0.000 1.164 216 D HN 0.538 nan 8.370 nan 0.000 0.462 217 H N 1.419 120.578 119.070 0.149 0.000 2.948 217 H HA 0.487 5.112 4.556 0.115 0.000 0.315 217 H C -1.673 173.109 175.328 -0.910 0.000 1.360 217 H CA -1.117 54.774 56.048 -0.262 0.000 1.125 217 H CB 0.844 30.537 29.762 -0.115 0.000 1.844 217 H HN 0.418 nan 8.280 nan 0.000 0.529 218 M N 2.281 121.324 119.600 -0.929 0.000 2.271 218 M HA 0.428 4.975 4.480 0.113 0.000 0.285 218 M C -2.015 174.213 176.300 -0.121 0.000 1.059 218 M CA -0.769 54.126 55.300 -0.675 0.000 0.940 218 M CB 1.965 34.037 32.600 -0.881 0.000 1.636 218 M HN 0.379 nan 8.290 nan 0.000 0.460 219 V N 5.336 125.239 119.914 -0.018 0.000 2.407 219 V HA 0.527 4.715 4.120 0.113 0.000 0.278 219 V C -0.799 175.299 176.094 0.006 0.000 1.037 219 V CA -0.658 61.652 62.300 0.017 0.000 0.900 219 V CB 1.355 33.202 31.823 0.039 0.000 0.983 219 V HN 0.761 nan 8.190 nan 0.000 0.459 220 L N 6.388 127.615 121.223 0.007 0.000 2.381 220 L HA 0.716 5.124 4.340 0.113 0.000 0.274 220 L C -1.070 175.759 176.870 -0.069 0.000 0.988 220 L CA -0.437 54.399 54.840 -0.007 0.000 0.824 220 L CB 1.691 43.822 42.059 0.119 0.000 1.263 220 L HN 0.616 nan 8.230 nan 0.000 0.410 221 L N 4.618 125.785 121.223 -0.093 0.000 2.305 221 L HA 0.670 5.078 4.340 0.113 0.000 0.284 221 L C -0.887 175.860 176.870 -0.205 0.000 1.013 221 L CA 0.196 54.937 54.840 -0.165 0.000 0.819 221 L CB 1.426 43.422 42.059 -0.104 0.000 1.227 221 L HN 0.816 nan 8.230 nan 0.000 0.417 222 E N 3.903 123.894 120.200 -0.349 0.000 2.314 222 E HA 0.491 4.909 4.350 0.113 0.000 0.272 222 E C -1.872 174.418 176.600 -0.517 0.000 0.884 222 E CA -0.594 55.639 56.400 -0.278 0.000 0.753 222 E CB 1.428 31.031 29.700 -0.161 0.000 1.213 222 E HN 0.527 nan 8.360 nan 0.000 0.432 223 F N 2.522 122.456 119.950 -0.025 0.000 2.482 223 F HA 0.503 5.101 4.527 0.120 0.000 0.331 223 F C -0.605 175.165 175.800 -0.049 0.000 1.115 223 F CA -0.784 57.206 58.000 -0.017 0.000 0.955 223 F CB 1.967 40.962 39.000 -0.009 0.000 1.136 223 F HN 0.129 nan 8.300 nan 0.000 0.452 224 V N 2.295 122.278 119.914 0.116 0.000 2.525 224 V HA 0.544 4.732 4.120 0.113 0.000 0.299 224 V C -0.669 175.417 176.094 -0.014 0.000 1.034 224 V CA -0.611 61.688 62.300 -0.002 0.000 0.863 224 V CB 1.915 33.707 31.823 -0.052 0.000 0.999 224 V HN 0.797 nan 8.190 nan 0.000 0.423 225 T N 3.687 118.194 114.554 -0.078 0.000 2.841 225 T HA 0.710 5.128 4.350 0.113 0.000 0.285 225 T C 0.108 174.649 174.700 -0.265 0.000 0.991 225 T CA -0.311 61.710 62.100 -0.132 0.000 0.966 225 T CB 1.798 70.619 68.868 -0.078 0.000 0.962 225 T HN 0.940 nan 8.240 nan 0.000 0.438 226 A N 2.419 124.978 122.820 -0.435 0.000 2.371 226 A HA 0.873 5.261 4.320 0.113 0.000 0.257 226 A C 0.337 177.644 177.584 -0.462 0.000 1.089 226 A CA -0.251 51.436 52.037 -0.583 0.000 0.794 226 A CB 0.097 18.356 19.000 -1.235 0.000 1.029 226 A HN 1.251 nan 8.150 nan 0.000 0.488 227 A N -0.134 122.346 122.820 -0.568 0.000 2.557 227 A HA 0.791 5.179 4.320 0.113 0.000 0.292 227 A C 0.594 177.800 177.584 -0.630 0.000 1.139 227 A CA -0.005 51.690 52.037 -0.570 0.000 0.665 227 A CB 0.159 18.783 19.000 -0.627 0.000 1.285 227 A HN 2.644 nan 8.150 nan 0.000 0.433 228 G N -1.256 107.370 108.800 -0.290 0.000 2.176 228 G HA2 -0.088 3.939 3.960 0.113 0.000 0.232 228 G HA3 -0.088 3.939 3.960 0.113 0.000 0.232 228 G C -0.124 174.821 174.900 0.075 0.000 0.986 228 G CA 0.265 45.373 45.100 0.014 0.000 0.643 228 G HN 0.979 nan 8.290 nan 0.000 0.522 229 I N 1.859 122.462 120.570 0.055 0.000 2.433 229 I HA 0.332 4.569 4.170 0.113 0.000 0.292 229 I C 0.626 176.853 176.117 0.183 0.000 1.001 229 I CA -0.377 60.962 61.300 0.065 0.000 1.119 229 I CB 1.580 39.559 38.000 -0.035 0.000 1.289 229 I HN -0.012 nan 8.210 nan 0.000 0.438 230 T N 6.205 120.826 114.554 0.112 0.000 2.888 230 T HA 0.248 4.665 4.350 0.113 0.000 0.301 230 T C -0.149 174.609 174.700 0.097 0.000 1.001 230 T CA 0.143 62.273 62.100 0.051 0.000 1.147 230 T CB 0.026 68.906 68.868 0.019 0.000 0.931 230 T HN 0.678 nan 8.240 nan 0.000 0.541 231 H N -0.941 118.115 119.070 -0.024 0.000 2.894 231 H HA 0.690 5.313 4.556 0.112 0.000 0.368 231 H C 0.505 175.798 175.328 -0.058 0.000 1.181 231 H CA -1.237 54.763 56.048 -0.081 0.000 1.146 231 H CB 1.208 30.756 29.762 -0.356 0.000 1.839 231 H HN 0.560 nan 8.280 nan 0.000 0.557 232 G N 0.409 109.251 108.800 0.070 0.000 3.690 232 G HA2 0.075 4.103 3.960 0.113 0.000 0.283 232 G HA3 0.075 4.103 3.960 0.113 0.000 0.283 232 G C 0.591 175.557 174.900 0.109 0.000 1.057 232 G CA -0.270 44.844 45.100 0.023 0.000 0.821 232 G HN 0.625 nan 8.290 nan 0.000 0.526 233 M N 0.170 119.975 119.600 0.342 0.000 2.319 233 M HA 0.033 4.581 4.480 0.113 0.000 0.265 233 M C 1.772 178.227 176.300 0.258 0.000 1.068 233 M CA 1.011 56.468 55.300 0.263 0.000 1.118 233 M CB 0.110 32.838 32.600 0.214 0.000 1.395 233 M HN 0.068 nan 8.290 nan 0.000 0.435 234 D N 0.284 120.833 120.400 0.248 0.000 2.190 234 D HA -0.216 4.492 4.640 0.113 0.000 0.200 234 D C 1.620 178.025 176.300 0.175 0.000 0.992 234 D CA 1.168 55.311 54.000 0.238 0.000 0.854 234 D CB -0.338 40.523 40.800 0.102 0.000 0.936 234 D HN 0.521 nan 8.370 nan 0.000 0.462 235 E N 0.205 120.449 120.200 0.073 0.000 2.331 235 E HA -0.111 4.307 4.350 0.113 0.000 0.199 235 E C 2.196 178.761 176.600 -0.059 0.000 1.008 235 E CA 0.197 56.605 56.400 0.013 0.000 0.843 235 E CB 0.003 29.701 29.700 -0.003 0.000 0.761 235 E HN 0.389 nan 8.360 nan 0.000 0.507 236 L N -0.220 120.902 121.223 -0.169 0.000 2.291 236 L HA -0.079 4.329 4.340 0.113 0.000 0.214 236 L C 0.720 177.233 176.870 -0.594 0.000 1.120 236 L CA 0.630 55.192 54.840 -0.464 0.000 0.799 236 L CB -0.159 41.440 42.059 -0.768 0.000 0.925 236 L HN 0.060 nan 8.230 nan 0.000 0.446 237 Y N 0.000 120.307 120.300 0.012 0.000 2.660 237 Y HA 0.000 4.618 4.550 0.113 0.000 0.201 237 Y CA 0.000 58.106 58.100 0.010 0.000 1.940 237 Y CB 0.000 38.467 38.460 0.012 0.000 1.050 237 Y HN 0.000 nan 8.280 nan 0.000 0.758