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 2h5x_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIASVRGEVL EVALDHVVIE AAGVGYRVNA TPATLATLRQ GTEARLITAM DATA SEQUENCE IVREDSMTLY GFPDGETRDL FLTLLSVSGV GPRLAMAALA VHDAPALRQV DATA SEQUENCE LADGNVAALT RVPGIGKRGA ERMVLELRDK VGVAXXXXXX XXXXXAVRSP DATA SEQUENCE VVEALVGLGF AAKQAEEATD TVLAANHDAT TSSALRSALS LLGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 I N 2.477 123.063 120.570 0.026 0.000 2.436 2 I HA 0.175 4.345 4.170 -0.000 0.000 0.289 2 I C 1.058 177.181 176.117 0.011 0.000 1.083 2 I CA 0.196 61.492 61.300 -0.007 0.000 1.372 2 I CB 1.366 39.342 38.000 -0.039 0.000 1.408 2 I HN 0.472 nan 8.210 nan 0.000 0.516 3 A N 5.002 127.824 122.820 0.003 0.000 2.197 3 A HA 0.256 4.576 4.320 -0.000 0.000 0.210 3 A C 0.603 178.197 177.584 0.015 0.000 1.180 3 A CA 0.475 52.527 52.037 0.026 0.000 0.846 3 A CB 0.138 19.153 19.000 0.025 0.000 0.884 3 A HN 0.717 nan 8.150 nan 0.000 0.487 4 S N -1.857 113.826 115.700 -0.030 0.000 2.580 4 S HA 0.536 5.005 4.470 -0.000 0.000 0.281 4 S C -1.318 173.217 174.600 -0.109 0.000 1.129 4 S CA -0.584 57.589 58.200 -0.045 0.000 0.862 4 S CB 1.069 64.257 63.200 -0.018 0.000 1.090 4 S HN 0.481 nan 8.310 nan 0.000 0.451 5 V N 2.078 121.919 119.914 -0.121 0.000 2.604 5 V HA 0.763 4.883 4.120 -0.000 0.000 0.305 5 V C -0.072 175.966 176.094 -0.092 0.000 1.043 5 V CA -0.632 61.563 62.300 -0.174 0.000 0.888 5 V CB 1.869 33.542 31.823 -0.250 0.000 0.995 5 V HN 0.983 nan 8.190 nan 0.000 0.429 6 R N 1.791 122.246 120.500 -0.075 0.000 2.538 6 R HA 0.736 5.076 4.340 -0.000 0.000 0.292 6 R C -0.262 176.031 176.300 -0.012 0.000 1.008 6 R CA 0.095 56.175 56.100 -0.034 0.000 0.896 6 R CB 2.131 32.416 30.300 -0.026 0.000 1.187 6 R HN 1.066 nan 8.270 nan 0.000 0.440 7 G N 1.889 110.690 108.800 0.002 0.000 2.325 7 G HA2 0.008 3.968 3.960 -0.000 0.000 0.295 7 G HA3 0.008 3.968 3.960 -0.000 0.000 0.295 7 G C -1.638 173.272 174.900 0.016 0.000 1.274 7 G CA -0.823 44.288 45.100 0.017 0.000 0.857 7 G HN 0.525 nan 8.290 nan 0.000 0.499 8 E N -0.354 119.859 120.200 0.021 0.000 2.360 8 E HA 0.417 4.766 4.350 -0.000 0.000 0.269 8 E C -0.202 176.408 176.600 0.016 0.000 1.022 8 E CA -0.443 55.966 56.400 0.015 0.000 0.887 8 E CB 1.124 30.832 29.700 0.013 0.000 0.990 8 E HN 0.252 nan 8.360 nan 0.000 0.426 9 V N 7.149 127.068 119.914 0.008 0.000 2.427 9 V HA 0.011 4.131 4.120 -0.000 0.000 0.268 9 V C 1.140 177.237 176.094 0.005 0.000 1.046 9 V CA 0.116 62.420 62.300 0.005 0.000 0.970 9 V CB 0.720 32.540 31.823 -0.005 0.000 1.001 9 V HN 0.775 nan 8.190 nan 0.000 0.476 10 L N 3.168 124.399 121.223 0.012 0.000 2.354 10 L HA 0.346 4.686 4.340 -0.000 0.000 0.212 10 L C 0.935 177.808 176.870 0.005 0.000 1.091 10 L CA 0.678 55.524 54.840 0.010 0.000 0.828 10 L CB 0.259 42.327 42.059 0.015 0.000 0.973 10 L HN 0.743 nan 8.230 nan 0.000 0.461 11 E N 0.334 120.536 120.200 0.003 0.000 2.406 11 E HA 0.258 4.607 4.350 -0.000 0.000 0.297 11 E C -1.712 174.855 176.600 -0.054 0.000 0.917 11 E CA -0.331 56.059 56.400 -0.016 0.000 0.795 11 E CB 2.123 31.828 29.700 0.008 0.000 1.285 11 E HN -0.217 nan 8.360 nan 0.000 0.400 12 V N 3.265 123.132 119.914 -0.078 0.000 2.383 12 V HA 0.717 4.836 4.120 -0.000 0.000 0.275 12 V C 0.523 176.510 176.094 -0.178 0.000 1.036 12 V CA 0.052 62.282 62.300 -0.117 0.000 0.889 12 V CB 0.613 32.388 31.823 -0.079 0.000 0.985 12 V HN 0.771 nan 8.190 nan 0.000 0.459 13 A N 3.907 126.539 122.820 -0.314 0.000 2.637 13 A HA 0.796 5.116 4.320 -0.000 0.000 0.258 13 A C 0.464 177.910 177.584 -0.230 0.000 1.250 13 A CA -0.491 51.338 52.037 -0.347 0.000 0.931 13 A CB 0.574 19.137 19.000 -0.728 0.000 1.488 13 A HN 0.608 nan 8.150 nan 0.000 0.464 14 L N 0.005 121.125 121.223 -0.172 0.000 2.446 14 L HA 0.145 4.485 4.340 -0.000 0.000 0.219 14 L C 0.686 177.513 176.870 -0.071 0.000 1.116 14 L CA 1.928 56.712 54.840 -0.093 0.000 0.844 14 L CB -0.141 41.887 42.059 -0.052 0.000 0.970 14 L HN 0.838 nan 8.230 nan 0.000 0.457 15 D N -2.695 117.656 120.400 -0.082 0.000 2.562 15 D HA 0.102 4.741 4.640 -0.000 0.000 0.246 15 D C 0.078 176.398 176.300 0.033 0.000 1.347 15 D CA -0.094 53.899 54.000 -0.011 0.000 0.800 15 D CB -0.098 40.727 40.800 0.041 0.000 1.111 15 D HN 0.448 nan 8.370 nan 0.000 0.508 16 H N -1.675 117.354 119.070 -0.068 0.000 2.987 16 H HA 0.640 5.196 4.556 0.000 0.000 0.316 16 H C -1.477 173.806 175.328 -0.075 0.000 1.380 16 H CA -0.771 55.222 56.048 -0.092 0.000 1.160 16 H CB 1.005 30.709 29.762 -0.096 0.000 1.865 16 H HN -0.077 nan 8.280 nan 0.000 0.521 17 V N -0.604 119.369 119.914 0.097 0.000 3.158 17 V HA 0.828 4.948 4.120 -0.000 0.000 0.311 17 V C -0.798 175.396 176.094 0.166 0.000 1.181 17 V CA -1.087 61.241 62.300 0.048 0.000 1.054 17 V CB 1.863 33.674 31.823 -0.020 0.000 1.085 17 V HN 0.697 nan 8.190 nan 0.000 0.446 18 V N 2.721 122.690 119.914 0.092 0.000 2.447 18 V HA 0.487 4.607 4.120 -0.000 0.000 0.292 18 V C -0.807 175.321 176.094 0.057 0.000 1.021 18 V CA -0.222 62.128 62.300 0.084 0.000 0.850 18 V CB 1.371 33.241 31.823 0.078 0.000 1.005 18 V HN 0.657 nan 8.190 nan 0.000 0.426 19 I N 3.735 124.349 120.570 0.073 0.000 2.354 19 I HA 0.443 4.613 4.170 -0.000 0.000 0.292 19 I C 0.330 176.520 176.117 0.123 0.000 0.989 19 I CA -0.346 60.994 61.300 0.066 0.000 1.188 19 I CB 1.748 39.770 38.000 0.037 0.000 1.342 19 I HN 0.713 nan 8.210 nan 0.000 0.457 20 E N 5.352 125.607 120.200 0.091 0.000 2.035 20 E HA 0.539 4.888 4.350 -0.000 0.000 0.271 20 E C -0.837 175.833 176.600 0.116 0.000 0.953 20 E CA -0.559 55.905 56.400 0.107 0.000 0.777 20 E CB 0.984 30.714 29.700 0.051 0.000 1.104 20 E HN 0.730 nan 8.360 nan 0.000 0.408 21 A N 3.704 126.646 122.820 0.203 0.000 2.253 21 A HA 0.582 4.902 4.320 -0.000 0.000 0.316 21 A C 0.591 178.266 177.584 0.152 0.000 1.327 21 A CA 0.202 52.327 52.037 0.147 0.000 0.917 21 A CB 0.455 19.513 19.000 0.096 0.000 1.162 21 A HN 1.060 nan 8.150 nan 0.000 0.535 22 A N 2.036 124.906 122.820 0.083 0.000 2.667 22 A HA 0.228 4.548 4.320 -0.000 0.000 0.298 22 A C 1.949 179.565 177.584 0.053 0.000 1.483 22 A CA 1.579 53.653 52.037 0.062 0.000 0.738 22 A CB -1.633 17.407 19.000 0.066 0.000 1.067 22 A HN 3.068 nan 8.150 nan 0.000 0.451 23 G N -3.271 105.551 108.800 0.038 0.000 2.347 23 G HA2 -0.101 3.858 3.960 -0.000 0.000 0.247 23 G HA3 -0.101 3.858 3.960 -0.000 0.000 0.247 23 G C 0.514 175.404 174.900 -0.017 0.000 1.037 23 G CA 0.477 45.584 45.100 0.010 0.000 0.622 23 G HN 1.971 nan 8.290 nan 0.000 0.521 24 V N 1.862 121.770 119.914 -0.010 0.000 2.385 24 V HA 0.641 4.760 4.120 -0.000 0.000 0.269 24 V C 1.062 177.048 176.094 -0.180 0.000 1.043 24 V CA -0.033 62.167 62.300 -0.167 0.000 0.906 24 V CB 1.242 32.881 31.823 -0.306 0.000 0.995 24 V HN 0.836 nan 8.190 nan 0.000 0.467 25 G N 4.436 113.116 108.800 -0.201 0.000 2.391 25 G HA2 0.457 4.417 3.960 -0.000 0.000 0.305 25 G HA3 0.457 4.417 3.960 -0.000 0.000 0.305 25 G C -0.820 173.982 174.900 -0.164 0.000 1.072 25 G CA -0.162 44.884 45.100 -0.090 0.000 1.016 25 G HN 0.554 nan 8.290 nan 0.000 0.418 26 Y N 1.017 121.300 120.300 -0.028 0.000 2.308 26 Y HA 0.382 4.931 4.550 -0.001 0.000 0.329 26 Y C 0.948 176.816 175.900 -0.054 0.000 1.111 26 Y CA -0.897 57.177 58.100 -0.043 0.000 1.179 26 Y CB 1.333 39.769 38.460 -0.039 0.000 1.201 26 Y HN 0.556 nan 8.280 nan 0.000 0.483 27 R N 3.041 123.569 120.500 0.046 0.000 2.221 27 R HA 0.617 4.956 4.340 -0.000 0.000 0.327 27 R C -1.542 174.720 176.300 -0.063 0.000 1.033 27 R CA -0.631 55.446 56.100 -0.038 0.000 0.887 27 R CB 0.783 30.979 30.300 -0.174 0.000 1.057 27 R HN 0.620 nan 8.270 nan 0.000 0.455 28 V N 3.179 123.059 119.914 -0.055 0.000 2.531 28 V HA 0.470 4.590 4.120 -0.000 0.000 0.301 28 V C -1.035 174.959 176.094 -0.167 0.000 1.034 28 V CA -0.910 61.303 62.300 -0.145 0.000 0.865 28 V CB 1.806 33.551 31.823 -0.129 0.000 0.995 28 V HN 0.967 nan 8.190 nan 0.000 0.424 29 N N 4.066 122.580 118.700 -0.311 0.000 2.529 29 N HA 0.795 5.535 4.740 -0.000 0.000 0.278 29 N C -0.137 175.205 175.510 -0.281 0.000 1.146 29 N CA 0.355 53.255 53.050 -0.250 0.000 0.980 29 N CB 1.615 39.889 38.487 -0.354 0.000 1.124 29 N HN 1.205 nan 8.380 nan 0.000 0.458 30 A N 0.207 122.916 122.820 -0.186 0.000 2.557 30 A HA 0.665 4.985 4.320 -0.000 0.000 0.292 30 A C -0.666 176.854 177.584 -0.107 0.000 1.139 30 A CA -0.836 51.059 52.037 -0.238 0.000 0.665 30 A CB 0.559 19.416 19.000 -0.239 0.000 1.285 30 A HN 0.557 nan 8.150 nan 0.000 0.433 31 T N -1.496 113.012 114.554 -0.078 0.000 2.928 31 T HA 0.576 4.926 4.350 -0.000 0.000 0.284 31 T C -2.077 172.615 174.700 -0.015 0.000 1.008 31 T CA -1.543 60.551 62.100 -0.010 0.000 1.057 31 T CB 1.275 70.166 68.868 0.039 0.000 1.018 31 T HN 0.192 nan 8.240 nan 0.000 0.493 32 P HA -0.217 nan 4.420 nan 0.000 0.217 32 P C 1.689 178.985 177.300 -0.006 0.000 1.158 32 P CA 2.094 65.189 63.100 -0.008 0.000 0.887 32 P CB -0.262 31.441 31.700 0.004 0.000 0.792 33 A N -1.220 121.606 122.820 0.010 0.000 1.865 33 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 33 A C 2.292 179.880 177.584 0.006 0.000 1.191 33 A CA 2.777 54.823 52.037 0.015 0.000 0.623 33 A CB -1.887 17.134 19.000 0.034 0.000 0.826 33 A HN 0.178 nan 8.150 nan 0.000 0.444 34 T N 0.302 114.857 114.554 0.002 0.000 2.788 34 T HA -0.097 4.252 4.350 -0.000 0.000 0.268 34 T C 1.699 176.379 174.700 -0.033 0.000 1.044 34 T CA 1.361 63.453 62.100 -0.014 0.000 1.139 34 T CB -0.252 68.588 68.868 -0.048 0.000 0.867 34 T HN 0.170 nan 8.240 nan 0.000 0.454 35 L N 1.101 122.298 121.223 -0.043 0.000 2.141 35 L HA 0.119 4.459 4.340 -0.000 0.000 0.209 35 L C 2.785 179.632 176.870 -0.037 0.000 1.094 35 L CA 1.155 55.964 54.840 -0.052 0.000 0.763 35 L CB -1.799 40.221 42.059 -0.064 0.000 0.908 35 L HN 0.228 nan 8.230 nan 0.000 0.437 36 A N 0.024 122.830 122.820 -0.024 0.000 1.849 36 A HA -0.315 4.004 4.320 -0.000 0.000 0.217 36 A C 2.342 179.917 177.584 -0.016 0.000 1.202 36 A CA 2.988 55.014 52.037 -0.017 0.000 0.629 36 A CB -1.302 17.694 19.000 -0.008 0.000 0.834 36 A HN 0.518 nan 8.150 nan 0.000 0.447 37 T N -2.636 111.912 114.554 -0.011 0.000 2.969 37 T HA -0.002 4.348 4.350 -0.000 0.000 0.271 37 T C 0.460 175.152 174.700 -0.013 0.000 1.127 37 T CA 0.898 62.993 62.100 -0.008 0.000 1.102 37 T CB -0.641 68.225 68.868 -0.003 0.000 0.855 37 T HN 0.037 nan 8.240 nan 0.000 0.536 38 L N 1.278 122.489 121.223 -0.020 0.000 2.357 38 L HA 0.584 4.924 4.340 -0.000 0.000 0.273 38 L C 0.513 177.370 176.870 -0.022 0.000 1.080 38 L CA -0.345 54.482 54.840 -0.022 0.000 0.803 38 L CB 1.214 43.254 42.059 -0.031 0.000 1.174 38 L HN 0.160 nan 8.230 nan 0.000 0.443 39 R N 1.503 121.992 120.500 -0.018 0.000 2.538 39 R HA 0.289 4.628 4.340 -0.000 0.000 0.292 39 R C -0.814 175.477 176.300 -0.015 0.000 1.008 39 R CA -0.826 55.264 56.100 -0.017 0.000 0.896 39 R CB 2.127 32.420 30.300 -0.012 0.000 1.187 39 R HN 0.628 nan 8.270 nan 0.000 0.440 40 Q N 0.395 120.185 119.800 -0.017 0.000 2.386 40 Q HA 0.076 4.416 4.340 -0.000 0.000 0.282 40 Q C 0.795 176.789 176.000 -0.009 0.000 1.050 40 Q CA 1.801 57.596 55.803 -0.014 0.000 0.918 40 Q CB 0.497 29.226 28.738 -0.016 0.000 1.266 40 Q HN 0.893 nan 8.270 nan 0.000 0.423 41 G N 2.416 111.213 108.800 -0.005 0.000 2.184 41 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.264 41 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.264 41 G C -0.013 174.886 174.900 -0.002 0.000 0.975 41 G CA 0.437 45.536 45.100 -0.003 0.000 0.642 41 G HN 0.639 nan 8.290 nan 0.000 0.536 42 T N 0.403 114.955 114.554 -0.003 0.000 2.945 42 T HA 0.557 4.907 4.350 -0.000 0.000 0.286 42 T C -0.241 174.458 174.700 -0.001 0.000 1.025 42 T CA -0.559 61.539 62.100 -0.003 0.000 1.039 42 T CB 2.324 71.189 68.868 -0.005 0.000 1.068 42 T HN 0.236 nan 8.240 nan 0.000 0.497 43 E N 0.956 121.156 120.200 -0.000 0.000 2.259 43 E HA 0.536 4.885 4.350 -0.000 0.000 0.281 43 E C -1.054 175.545 176.600 -0.002 0.000 1.027 43 E CA -0.412 55.989 56.400 0.001 0.000 0.838 43 E CB 1.000 30.701 29.700 0.001 0.000 1.066 43 E HN 0.773 nan 8.360 nan 0.000 0.401 44 A N 4.848 127.666 122.820 -0.003 0.000 2.556 44 A HA 0.650 4.969 4.320 -0.000 0.000 0.294 44 A C -0.942 176.636 177.584 -0.011 0.000 1.091 44 A CA -0.748 51.285 52.037 -0.007 0.000 0.704 44 A CB 1.641 20.635 19.000 -0.010 0.000 1.300 44 A HN 0.644 nan 8.150 nan 0.000 0.406 45 R N 0.505 120.998 120.500 -0.012 0.000 2.686 45 R HA 0.777 5.117 4.340 -0.000 0.000 0.286 45 R C -2.266 174.025 176.300 -0.015 0.000 0.969 45 R CA -0.644 55.447 56.100 -0.016 0.000 0.898 45 R CB 1.473 31.767 30.300 -0.011 0.000 1.183 45 R HN 0.609 nan 8.270 nan 0.000 0.456 46 L N 4.604 125.813 121.223 -0.023 0.000 2.464 46 L HA 0.438 4.778 4.340 -0.000 0.000 0.266 46 L C -1.055 175.817 176.870 0.002 0.000 0.965 46 L CA -0.659 54.170 54.840 -0.018 0.000 0.833 46 L CB 2.091 44.117 42.059 -0.056 0.000 1.296 46 L HN 0.555 nan 8.230 nan 0.000 0.405 47 I N 3.048 123.651 120.570 0.056 0.000 2.436 47 I HA 0.269 4.439 4.170 -0.000 0.000 0.289 47 I C 0.787 177.004 176.117 0.167 0.000 1.083 47 I CA 0.005 61.366 61.300 0.102 0.000 1.372 47 I CB 0.413 38.491 38.000 0.130 0.000 1.408 47 I HN 0.681 nan 8.210 nan 0.000 0.516 48 T N 2.730 117.354 114.554 0.117 0.000 2.950 48 T HA 0.867 5.217 4.350 -0.000 0.000 0.288 48 T C -0.310 174.520 174.700 0.217 0.000 1.035 48 T CA -0.908 61.276 62.100 0.140 0.000 1.028 48 T CB 2.378 71.262 68.868 0.026 0.000 1.109 48 T HN 0.686 nan 8.240 nan 0.000 0.514 49 A N 2.303 125.301 122.820 0.296 0.000 2.375 49 A HA 0.641 4.961 4.320 -0.000 0.000 0.291 49 A C -0.384 177.406 177.584 0.343 0.000 1.160 49 A CA -0.789 51.453 52.037 0.342 0.000 0.747 49 A CB 0.797 20.118 19.000 0.535 0.000 1.170 49 A HN 0.996 nan 8.150 nan 0.000 0.458 50 M N 3.678 123.416 119.600 0.229 0.000 2.077 50 M HA 0.450 4.930 4.480 -0.000 0.000 0.348 50 M C -1.553 174.872 176.300 0.209 0.000 1.252 50 M CA -0.497 54.923 55.300 0.200 0.000 1.096 50 M CB -0.121 32.551 32.600 0.119 0.000 1.568 50 M HN 0.549 nan 8.290 nan 0.000 0.456 51 I N 6.640 127.375 120.570 0.274 0.000 2.297 51 I HA 0.223 4.392 4.170 -0.000 0.000 0.291 51 I C -0.322 175.891 176.117 0.161 0.000 1.033 51 I CA -0.363 61.070 61.300 0.221 0.000 1.253 51 I CB 1.206 39.381 38.000 0.291 0.000 1.396 51 I HN 0.454 nan 8.210 nan 0.000 0.476 52 V N 4.711 124.689 119.914 0.107 0.000 2.398 52 V HA 0.778 4.898 4.120 -0.000 0.000 0.286 52 V C -0.093 176.039 176.094 0.063 0.000 1.026 52 V CA -0.503 61.844 62.300 0.079 0.000 0.868 52 V CB 1.547 33.407 31.823 0.062 0.000 0.982 52 V HN 0.716 nan 8.190 nan 0.000 0.443 53 R N 2.317 122.851 120.500 0.058 0.000 3.084 53 R HA 0.481 4.821 4.340 -0.000 0.000 0.234 53 R C 1.279 177.599 176.300 0.034 0.000 1.433 53 R CA -0.069 56.057 56.100 0.044 0.000 1.053 53 R CB 1.168 31.497 30.300 0.049 0.000 1.449 53 R HN 0.886 nan 8.270 nan 0.000 0.505 54 E N -0.216 120.000 120.200 0.026 0.000 2.106 54 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 54 E C -0.367 176.245 176.600 0.019 0.000 0.984 54 E CA 1.389 57.801 56.400 0.020 0.000 0.806 54 E CB 0.245 29.954 29.700 0.016 0.000 0.750 54 E HN 0.380 nan 8.360 nan 0.000 0.458 55 D N 0.248 120.661 120.400 0.021 0.000 2.788 55 D HA 0.132 4.771 4.640 -0.000 0.000 0.289 55 D C -0.969 175.344 176.300 0.022 0.000 1.340 55 D CA 0.105 54.116 54.000 0.018 0.000 0.831 55 D CB 0.974 41.783 40.800 0.014 0.000 1.103 55 D HN 0.051 nan 8.370 nan 0.000 0.476 56 S N -0.778 114.939 115.700 0.030 0.000 2.558 56 S HA 0.606 5.075 4.470 -0.000 0.000 0.277 56 S C -0.919 173.710 174.600 0.047 0.000 1.143 56 S CA -0.948 57.274 58.200 0.036 0.000 0.865 56 S CB 2.142 65.371 63.200 0.050 0.000 1.102 56 S HN 0.016 nan 8.310 nan 0.000 0.454 57 M N 2.560 122.186 119.600 0.042 0.000 2.122 57 M HA 0.434 4.913 4.480 -0.000 0.000 0.269 57 M C -1.667 174.658 176.300 0.042 0.000 0.954 57 M CA 0.110 55.443 55.300 0.054 0.000 0.998 57 M CB 1.748 34.374 32.600 0.044 0.000 1.755 57 M HN 0.948 nan 8.290 nan 0.000 0.459 58 T N 4.156 118.753 114.554 0.071 0.000 2.907 58 T HA 0.683 5.032 4.350 -0.000 0.000 0.292 58 T C -0.801 173.885 174.700 -0.023 0.000 1.043 58 T CA -0.657 61.434 62.100 -0.014 0.000 1.003 58 T CB 1.983 70.825 68.868 -0.042 0.000 1.084 58 T HN 0.527 nan 8.240 nan 0.000 0.483 59 L N 2.008 123.104 121.223 -0.211 0.000 2.334 59 L HA 0.596 4.935 4.340 -0.000 0.000 0.276 59 L C -1.384 175.178 176.870 -0.514 0.000 1.014 59 L CA -0.976 53.764 54.840 -0.167 0.000 0.815 59 L CB 1.247 43.246 42.059 -0.100 0.000 1.268 59 L HN 0.667 nan 8.230 nan 0.000 0.428 60 Y N 0.762 120.989 120.300 -0.121 0.000 2.329 60 Y HA 0.550 5.099 4.550 -0.001 0.000 0.328 60 Y C 0.575 176.122 175.900 -0.589 0.000 0.992 60 Y CA -0.700 57.166 58.100 -0.390 0.000 1.151 60 Y CB 2.085 40.247 38.460 -0.497 0.000 1.150 60 Y HN 0.550 nan 8.280 nan 0.000 0.450 61 G N 2.375 110.757 108.800 -0.696 0.000 2.437 61 G HA2 0.720 4.679 3.960 -0.000 0.000 0.319 61 G HA3 0.720 4.679 3.960 -0.000 0.000 0.319 61 G C -1.444 172.735 174.900 -1.202 0.000 1.158 61 G CA -0.374 44.334 45.100 -0.654 0.000 0.899 61 G HN 0.400 nan 8.290 nan 0.000 0.502 62 F N -0.553 119.370 119.950 -0.045 0.000 2.686 62 F HA 0.429 4.955 4.527 -0.001 0.000 0.311 62 F C -1.956 173.834 175.800 -0.015 0.000 1.128 62 F CA -1.814 56.167 58.000 -0.031 0.000 0.946 62 F CB 1.895 40.881 39.000 -0.025 0.000 1.336 62 F HN 0.248 nan 8.300 nan 0.000 0.457 63 P HA -0.020 nan 4.420 nan 0.000 0.217 63 P C -1.037 176.316 177.300 0.089 0.000 1.150 63 P CA 1.585 64.744 63.100 0.099 0.000 0.832 63 P CB 0.054 31.804 31.700 0.083 0.000 0.787 64 D N -4.818 115.647 120.400 0.109 0.000 2.615 64 D HA 0.342 4.982 4.640 -0.000 0.000 0.267 64 D C 1.136 177.475 176.300 0.065 0.000 1.236 64 D CA -0.852 53.190 54.000 0.070 0.000 0.839 64 D CB -0.156 40.671 40.800 0.044 0.000 1.380 64 D HN -0.152 nan 8.370 nan 0.000 0.433 65 G N -0.372 108.452 108.800 0.041 0.000 2.432 65 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 65 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 65 G C 0.950 175.843 174.900 -0.012 0.000 1.135 65 G CA 0.905 46.020 45.100 0.024 0.000 0.767 65 G HN 0.523 nan 8.290 nan 0.000 0.550 66 E N 0.383 120.578 120.200 -0.009 0.000 2.070 66 E HA -0.096 4.254 4.350 -0.000 0.000 0.197 66 E C 2.735 179.298 176.600 -0.061 0.000 1.004 66 E CA 1.774 58.159 56.400 -0.025 0.000 0.805 66 E CB -0.762 28.933 29.700 -0.009 0.000 0.744 66 E HN 0.340 nan 8.360 nan 0.000 0.451 67 T N 0.677 115.191 114.554 -0.066 0.000 2.777 67 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 67 T C 1.789 176.234 174.700 -0.424 0.000 1.040 67 T CA 1.112 63.126 62.100 -0.144 0.000 1.141 67 T CB -0.124 68.729 68.868 -0.025 0.000 0.868 67 T HN 0.049 nan 8.240 nan 0.000 0.444 68 R N 1.397 121.642 120.500 -0.425 0.000 2.091 68 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 68 R C 1.552 177.690 176.300 -0.270 0.000 1.136 68 R CA 1.753 57.511 56.100 -0.569 0.000 0.959 68 R CB -0.679 29.588 30.300 -0.055 0.000 0.856 68 R HN 0.314 nan 8.270 nan 0.000 0.437 69 D N 0.854 121.167 120.400 -0.144 0.000 2.144 69 D HA -0.145 4.495 4.640 -0.000 0.000 0.200 69 D C 1.928 178.170 176.300 -0.097 0.000 0.978 69 D CA 0.621 54.573 54.000 -0.081 0.000 0.833 69 D CB -0.271 40.499 40.800 -0.051 0.000 0.961 69 D HN 0.216 nan 8.370 nan 0.000 0.470 70 L N -0.238 120.911 121.223 -0.123 0.000 2.012 70 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 70 L C 2.246 179.060 176.870 -0.092 0.000 1.073 70 L CA 1.088 55.872 54.840 -0.094 0.000 0.748 70 L CB -0.227 41.785 42.059 -0.078 0.000 0.891 70 L HN -0.032 nan 8.230 nan 0.000 0.431 71 F N 0.185 119.940 119.950 -0.325 0.000 2.065 71 F HA -0.323 4.203 4.527 -0.000 0.000 0.298 71 F C 2.140 177.839 175.800 -0.168 0.000 1.112 71 F CA 1.728 59.563 58.000 -0.275 0.000 1.212 71 F CB -0.464 38.249 39.000 -0.479 0.000 0.975 71 F HN -0.021 nan 8.300 nan 0.000 0.476 72 L N 0.392 121.499 121.223 -0.193 0.000 2.081 72 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 72 L C 2.518 179.250 176.870 -0.230 0.000 1.080 72 L CA 2.296 56.998 54.840 -0.230 0.000 0.754 72 L CB -1.923 40.096 42.059 -0.067 0.000 0.893 72 L HN 0.235 nan 8.230 nan 0.000 0.433 73 T N -0.519 113.935 114.554 -0.167 0.000 2.821 73 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 73 T C 2.077 176.684 174.700 -0.154 0.000 1.046 73 T CA 0.885 62.908 62.100 -0.130 0.000 1.139 73 T CB -0.168 68.647 68.868 -0.087 0.000 0.871 73 T HN 0.214 nan 8.240 nan 0.000 0.454 74 L N 0.669 121.775 121.223 -0.195 0.000 2.079 74 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 74 L C 2.328 179.061 176.870 -0.227 0.000 1.081 74 L CA 1.112 55.840 54.840 -0.187 0.000 0.752 74 L CB -0.637 41.309 42.059 -0.188 0.000 0.896 74 L HN 0.283 nan 8.230 nan 0.000 0.433 75 L N -0.325 120.696 121.223 -0.336 0.000 2.362 75 L HA -0.129 4.211 4.340 -0.000 0.000 0.219 75 L C 2.559 179.321 176.870 -0.181 0.000 1.134 75 L CA 1.101 55.760 54.840 -0.301 0.000 0.807 75 L CB -0.583 41.237 42.059 -0.397 0.000 0.927 75 L HN 0.396 nan 8.230 nan 0.000 0.447 76 S N -1.270 114.341 115.700 -0.148 0.000 2.607 76 S HA 0.044 4.514 4.470 -0.000 0.000 0.224 76 S C 0.652 175.205 174.600 -0.079 0.000 0.969 76 S CA -0.336 57.805 58.200 -0.099 0.000 0.927 76 S CB -0.340 62.810 63.200 -0.082 0.000 0.772 76 S HN 0.070 nan 8.310 nan 0.000 0.533 77 V N 3.666 123.528 119.914 -0.086 0.000 2.407 77 V HA 0.381 4.501 4.120 -0.000 0.000 0.278 77 V C 0.548 176.606 176.094 -0.060 0.000 1.037 77 V CA -0.689 61.572 62.300 -0.065 0.000 0.900 77 V CB 1.100 32.886 31.823 -0.063 0.000 0.983 77 V HN 0.597 nan 8.190 nan 0.000 0.459 78 S N 3.593 119.266 115.700 -0.045 0.000 2.544 78 S HA 0.385 4.855 4.470 -0.000 0.000 0.290 78 S C 1.288 175.866 174.600 -0.037 0.000 1.276 78 S CA 0.231 58.408 58.200 -0.038 0.000 1.075 78 S CB 0.514 63.697 63.200 -0.029 0.000 0.849 78 S HN 2.048 nan 8.310 nan 0.000 0.494 79 G N 1.435 110.213 108.800 -0.036 0.000 2.217 79 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.246 79 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.246 79 G C -0.001 174.876 174.900 -0.039 0.000 0.990 79 G CA -0.101 44.980 45.100 -0.032 0.000 0.627 79 G HN 1.232 nan 8.290 nan 0.000 0.522 80 V N 1.712 121.592 119.914 -0.056 0.000 2.350 80 V HA 0.720 4.840 4.120 -0.000 0.000 0.276 80 V C 0.985 177.021 176.094 -0.097 0.000 1.028 80 V CA 0.212 62.468 62.300 -0.072 0.000 0.860 80 V CB 1.019 32.789 31.823 -0.088 0.000 0.990 80 V HN 0.746 nan 8.190 nan 0.000 0.453 81 G N 4.878 113.630 108.800 -0.080 0.000 2.667 81 G HA2 0.567 4.527 3.960 -0.000 0.000 0.310 81 G HA3 0.567 4.527 3.960 -0.000 0.000 0.310 81 G C -2.073 172.761 174.900 -0.110 0.000 1.259 81 G CA -1.413 43.633 45.100 -0.091 0.000 1.019 81 G HN 0.498 nan 8.290 nan 0.000 0.496 82 P HA -0.167 nan 4.420 nan 0.000 0.215 82 P C 2.012 179.358 177.300 0.077 0.000 1.163 82 P CA 1.304 64.340 63.100 -0.107 0.000 0.894 82 P CB 0.155 31.788 31.700 -0.112 0.000 0.791 83 R N -0.874 119.688 120.500 0.104 0.000 2.070 83 R HA -0.096 4.244 4.340 -0.000 0.000 0.233 83 R C 2.418 178.779 176.300 0.102 0.000 1.137 83 R CA 1.176 57.356 56.100 0.133 0.000 0.945 83 R CB -1.409 28.951 30.300 0.101 0.000 0.845 83 R HN 0.230 nan 8.270 nan 0.000 0.430 84 L N 0.564 121.818 121.223 0.053 0.000 2.083 84 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 84 L C 2.439 179.336 176.870 0.045 0.000 1.083 84 L CA 1.430 56.289 54.840 0.031 0.000 0.752 84 L CB -0.556 41.501 42.059 -0.003 0.000 0.899 84 L HN 0.247 nan 8.230 nan 0.000 0.433 85 A N -0.291 122.561 122.820 0.054 0.000 1.865 85 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 85 A C 2.184 179.916 177.584 0.248 0.000 1.191 85 A CA 1.768 53.867 52.037 0.103 0.000 0.623 85 A CB -0.408 18.582 19.000 -0.017 0.000 0.826 85 A HN 0.358 nan 8.150 nan 0.000 0.444 86 M N -0.343 119.443 119.600 0.310 0.000 2.065 86 M HA -0.167 4.312 4.480 -0.000 0.000 0.259 86 M C 2.575 178.967 176.300 0.152 0.000 1.069 86 M CA 1.765 57.215 55.300 0.250 0.000 1.110 86 M CB -1.701 31.035 32.600 0.225 0.000 1.328 86 M HN 0.495 nan 8.290 nan 0.000 0.405 87 A N 0.357 123.243 122.820 0.111 0.000 1.892 87 A HA -0.113 4.206 4.320 -0.000 0.000 0.218 87 A C 2.468 180.071 177.584 0.032 0.000 1.188 87 A CA 2.681 54.755 52.037 0.062 0.000 0.631 87 A CB -1.103 17.922 19.000 0.042 0.000 0.822 87 A HN 0.517 nan 8.150 nan 0.000 0.447 88 A N -0.401 122.432 122.820 0.022 0.000 1.865 88 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 88 A C 2.147 179.730 177.584 -0.003 0.000 1.191 88 A CA 1.682 53.693 52.037 -0.042 0.000 0.623 88 A CB -0.697 18.286 19.000 -0.029 0.000 0.826 88 A HN 0.496 nan 8.150 nan 0.000 0.444 89 L N -0.998 120.279 121.223 0.089 0.000 2.362 89 L HA -0.110 4.230 4.340 -0.000 0.000 0.219 89 L C 2.874 179.816 176.870 0.121 0.000 1.134 89 L CA 0.611 55.529 54.840 0.131 0.000 0.807 89 L CB -0.337 41.848 42.059 0.210 0.000 0.927 89 L HN 0.479 nan 8.230 nan 0.000 0.447 90 A N -0.622 122.256 122.820 0.096 0.000 1.930 90 A HA -0.056 4.263 4.320 -0.000 0.000 0.215 90 A C 2.223 179.861 177.584 0.090 0.000 1.176 90 A CA 1.049 53.136 52.037 0.083 0.000 0.632 90 A CB -0.344 18.695 19.000 0.065 0.000 0.819 90 A HN 0.171 nan 8.150 nan 0.000 0.445 91 V N -0.095 119.872 119.914 0.088 0.000 2.407 91 V HA -0.053 4.066 4.120 -0.000 0.000 0.245 91 V C 0.782 177.084 176.094 0.348 0.000 1.041 91 V CA 1.018 63.412 62.300 0.156 0.000 1.040 91 V CB -0.746 31.121 31.823 0.073 0.000 0.671 91 V HN 0.629 nan 8.190 nan 0.000 0.455 92 H N -0.104 118.990 119.070 0.041 0.000 2.589 92 H HA 0.343 4.899 4.556 -0.000 0.000 0.335 92 H C -0.879 174.476 175.328 0.044 0.000 1.019 92 H CA -1.252 54.818 56.048 0.036 0.000 1.213 92 H CB 1.316 31.097 29.762 0.031 0.000 1.472 92 H HN 0.249 nan 8.280 nan 0.000 0.508 93 D N 1.208 121.694 120.400 0.143 0.000 2.378 93 D HA 0.014 4.654 4.640 -0.000 0.000 0.238 93 D C 1.310 177.670 176.300 0.100 0.000 1.180 93 D CA 0.390 54.452 54.000 0.102 0.000 0.895 93 D CB 0.832 41.671 40.800 0.064 0.000 1.192 93 D HN 0.671 nan 8.370 nan 0.000 0.438 94 A N 2.574 125.444 122.820 0.084 0.000 1.881 94 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 94 A C -0.422 177.191 177.584 0.049 0.000 1.215 94 A CA 1.744 53.817 52.037 0.061 0.000 0.648 94 A CB -1.732 17.293 19.000 0.041 0.000 0.832 94 A HN 0.546 nan 8.150 nan 0.000 0.455 95 P HA -0.210 nan 4.420 nan 0.000 0.215 95 P C 1.812 179.128 177.300 0.027 0.000 1.163 95 P CA 2.295 65.410 63.100 0.025 0.000 0.894 95 P CB -0.214 31.498 31.700 0.019 0.000 0.791 96 A N -1.007 121.831 122.820 0.029 0.000 1.908 96 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 96 A C 2.180 179.802 177.584 0.063 0.000 1.181 96 A CA 1.676 53.721 52.037 0.013 0.000 0.627 96 A CB -1.711 17.275 19.000 -0.023 0.000 0.818 96 A HN 0.153 nan 8.150 nan 0.000 0.445 97 L N -0.013 121.279 121.223 0.114 0.000 2.056 97 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 97 L C 2.538 179.454 176.870 0.077 0.000 1.078 97 L CA 1.863 56.786 54.840 0.139 0.000 0.749 97 L CB -0.528 41.600 42.059 0.115 0.000 0.901 97 L HN 0.379 nan 8.230 nan 0.000 0.433 98 R N -1.445 119.083 120.500 0.047 0.000 2.075 98 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 98 R C 2.191 178.506 176.300 0.025 0.000 1.126 98 R CA 0.922 57.037 56.100 0.026 0.000 0.963 98 R CB -0.625 29.683 30.300 0.014 0.000 0.858 98 R HN 0.383 nan 8.270 nan 0.000 0.435 99 Q N 1.207 121.022 119.800 0.025 0.000 1.956 99 Q HA -0.160 4.179 4.340 -0.000 0.000 0.208 99 Q C 2.310 178.324 176.000 0.023 0.000 0.998 99 Q CA 1.798 57.610 55.803 0.016 0.000 0.855 99 Q CB -0.682 28.060 28.738 0.006 0.000 0.928 99 Q HN 0.149 nan 8.270 nan 0.000 0.418 100 V N 1.385 121.322 119.914 0.039 0.000 2.236 100 V HA -0.344 3.776 4.120 -0.000 0.000 0.255 100 V C 2.645 178.766 176.094 0.044 0.000 1.068 100 V CA 2.242 64.575 62.300 0.055 0.000 1.044 100 V CB -0.789 31.110 31.823 0.127 0.000 0.653 100 V HN 0.354 nan 8.190 nan 0.000 0.448 101 L N -0.394 120.855 121.223 0.043 0.000 2.042 101 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 101 L C 2.628 179.507 176.870 0.014 0.000 1.076 101 L CA 1.773 56.628 54.840 0.024 0.000 0.749 101 L CB -0.734 41.335 42.059 0.016 0.000 0.893 101 L HN 0.415 nan 8.230 nan 0.000 0.432 102 A N -0.821 122.007 122.820 0.013 0.000 1.968 102 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 102 A C 1.386 178.974 177.584 0.007 0.000 1.169 102 A CA 1.501 53.543 52.037 0.007 0.000 0.638 102 A CB -0.299 18.704 19.000 0.005 0.000 0.812 102 A HN 0.331 nan 8.150 nan 0.000 0.446 103 D N -0.466 119.941 120.400 0.011 0.000 2.370 103 D HA 0.318 4.958 4.640 -0.000 0.000 0.230 103 D C 1.264 177.571 176.300 0.011 0.000 1.143 103 D CA 0.718 54.723 54.000 0.009 0.000 0.834 103 D CB -0.442 40.363 40.800 0.008 0.000 0.944 103 D HN 0.434 nan 8.370 nan 0.000 0.504 104 G N 1.996 110.803 108.800 0.012 0.000 2.380 104 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.298 104 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.298 104 G C 0.707 175.618 174.900 0.017 0.000 0.989 104 G CA 0.143 45.251 45.100 0.012 0.000 0.836 104 G HN 0.329 nan 8.290 nan 0.000 0.511 105 N N 0.350 119.064 118.700 0.025 0.000 2.874 105 N HA 0.087 4.827 4.740 -0.000 0.000 0.316 105 N C 2.005 177.539 175.510 0.041 0.000 1.205 105 N CA 0.719 53.788 53.050 0.031 0.000 1.180 105 N CB 0.067 38.577 38.487 0.037 0.000 1.450 105 N HN 0.691 nan 8.380 nan 0.000 0.528 106 V N 1.658 121.589 119.914 0.028 0.000 2.469 106 V HA -0.246 3.874 4.120 -0.000 0.000 0.251 106 V C 2.012 178.127 176.094 0.034 0.000 1.064 106 V CA 2.231 64.546 62.300 0.026 0.000 1.066 106 V CB -0.816 31.016 31.823 0.015 0.000 0.667 106 V HN 0.434 nan 8.190 nan 0.000 0.461 107 A N 0.531 123.372 122.820 0.035 0.000 1.877 107 A HA 0.014 4.334 4.320 -0.000 0.000 0.216 107 A C 2.573 180.195 177.584 0.063 0.000 1.186 107 A CA 2.607 54.667 52.037 0.038 0.000 0.620 107 A CB -1.251 17.766 19.000 0.029 0.000 0.822 107 A HN 1.096 nan 8.150 nan 0.000 0.443 108 A N -0.294 122.580 122.820 0.089 0.000 1.877 108 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 108 A C 2.193 179.926 177.584 0.248 0.000 1.186 108 A CA 1.503 53.649 52.037 0.181 0.000 0.620 108 A CB -0.629 18.476 19.000 0.176 0.000 0.822 108 A HN 0.472 nan 8.150 nan 0.000 0.443 109 L N 0.033 121.337 121.223 0.134 0.000 2.046 109 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 109 L C 2.948 179.812 176.870 -0.011 0.000 1.077 109 L CA 1.836 56.684 54.840 0.013 0.000 0.747 109 L CB -1.175 40.886 42.059 0.004 0.000 0.896 109 L HN 0.632 nan 8.230 nan 0.000 0.432 110 T N -2.456 112.109 114.554 0.019 0.000 2.869 110 T HA -0.235 4.115 4.350 -0.000 0.000 0.270 110 T C 1.880 176.589 174.700 0.015 0.000 1.082 110 T CA 1.060 63.166 62.100 0.011 0.000 1.123 110 T CB -0.382 68.497 68.868 0.018 0.000 0.856 110 T HN 0.304 nan 8.240 nan 0.000 0.499 111 R N 0.750 121.273 120.500 0.038 0.000 2.120 111 R HA 0.094 4.434 4.340 -0.000 0.000 0.234 111 R C 0.618 176.928 176.300 0.018 0.000 1.123 111 R CA 0.352 56.483 56.100 0.051 0.000 0.975 111 R CB -0.624 29.747 30.300 0.119 0.000 0.866 111 R HN 0.307 nan 8.270 nan 0.000 0.446 112 V N 3.574 123.465 119.914 -0.039 0.000 2.540 112 V HA 0.021 4.141 4.120 -0.000 0.000 0.297 112 V C -2.031 174.047 176.094 -0.027 0.000 1.024 112 V CA -1.155 61.105 62.300 -0.068 0.000 1.105 112 V CB 0.599 32.336 31.823 -0.143 0.000 0.938 112 V HN 0.062 nan 8.190 nan 0.000 0.482 113 P HA 0.261 nan 4.420 nan 0.000 0.268 113 P C 0.991 178.289 177.300 -0.003 0.000 1.205 113 P CA 1.246 64.346 63.100 0.001 0.000 0.771 113 P CB 0.706 32.411 31.700 0.009 0.000 0.858 114 G N 2.279 111.079 108.800 -0.000 0.000 2.284 114 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.247 114 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.247 114 G C 0.099 174.995 174.900 -0.008 0.000 1.012 114 G CA -0.247 44.852 45.100 -0.001 0.000 0.618 114 G HN 0.502 nan 8.290 nan 0.000 0.521 115 I N 2.318 122.880 120.570 -0.014 0.000 2.312 115 I HA 0.565 4.734 4.170 -0.000 0.000 0.290 115 I C 1.193 177.304 176.117 -0.011 0.000 1.008 115 I CA -0.174 61.115 61.300 -0.018 0.000 1.226 115 I CB 1.297 39.278 38.000 -0.031 0.000 1.371 115 I HN 0.199 nan 8.210 nan 0.000 0.468 116 G N 3.319 112.115 108.800 -0.008 0.000 2.557 116 G HA2 0.447 4.406 3.960 -0.000 0.000 0.302 116 G HA3 0.447 4.406 3.960 -0.000 0.000 0.302 116 G C 0.913 175.811 174.900 -0.003 0.000 1.311 116 G CA 0.151 45.249 45.100 -0.003 0.000 1.030 116 G HN 0.608 nan 8.290 nan 0.000 0.509 117 K N -0.417 119.983 120.400 0.000 0.000 2.044 117 K HA -0.121 4.198 4.320 -0.000 0.000 0.210 117 K C 2.401 179.001 176.600 -0.001 0.000 1.049 117 K CA 2.044 58.332 56.287 0.001 0.000 0.927 117 K CB -0.794 31.707 32.500 0.003 0.000 0.713 117 K HN 0.562 nan 8.250 nan 0.000 0.443 118 R N -0.910 119.588 120.500 -0.003 0.000 2.070 118 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 118 R C 2.886 179.182 176.300 -0.007 0.000 1.138 118 R CA 1.323 57.420 56.100 -0.005 0.000 0.936 118 R CB -0.954 29.343 30.300 -0.005 0.000 0.839 118 R HN 0.542 nan 8.270 nan 0.000 0.429 119 G N 1.153 109.947 108.800 -0.009 0.000 2.556 119 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.220 119 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.220 119 G C 1.599 176.490 174.900 -0.014 0.000 1.156 119 G CA 1.301 46.393 45.100 -0.014 0.000 0.766 119 G HN 0.465 nan 8.290 nan 0.000 0.583 120 A N 0.678 123.491 122.820 -0.011 0.000 1.917 120 A HA -0.100 4.219 4.320 -0.000 0.000 0.219 120 A C 2.208 179.789 177.584 -0.005 0.000 1.182 120 A CA 2.140 54.173 52.037 -0.008 0.000 0.633 120 A CB -0.444 18.555 19.000 -0.000 0.000 0.819 120 A HN 0.523 nan 8.150 nan 0.000 0.448 121 E N -0.659 119.538 120.200 -0.005 0.000 2.072 121 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 121 E C 2.380 178.975 176.600 -0.008 0.000 0.985 121 E CA 1.004 57.402 56.400 -0.004 0.000 0.801 121 E CB -0.171 29.528 29.700 -0.003 0.000 0.750 121 E HN 0.561 nan 8.360 nan 0.000 0.452 122 R N 0.418 120.911 120.500 -0.011 0.000 2.070 122 R HA -0.109 4.231 4.340 -0.000 0.000 0.233 122 R C 2.488 178.778 176.300 -0.017 0.000 1.137 122 R CA 1.489 57.580 56.100 -0.014 0.000 0.945 122 R CB -0.369 29.920 30.300 -0.017 0.000 0.845 122 R HN 0.207 nan 8.270 nan 0.000 0.430 123 M N 0.457 120.045 119.600 -0.020 0.000 2.073 123 M HA -0.203 4.277 4.480 -0.000 0.000 0.258 123 M C 2.418 178.708 176.300 -0.016 0.000 1.070 123 M CA 1.744 57.030 55.300 -0.023 0.000 1.103 123 M CB -0.519 32.066 32.600 -0.025 0.000 1.321 123 M HN 0.009 nan 8.290 nan 0.000 0.405 124 V N 0.448 120.356 119.914 -0.009 0.000 2.392 124 V HA -0.253 3.867 4.120 -0.000 0.000 0.249 124 V C 2.310 178.400 176.094 -0.007 0.000 1.059 124 V CA 1.516 63.813 62.300 -0.005 0.000 1.051 124 V CB -0.822 31.001 31.823 0.001 0.000 0.658 124 V HN 0.400 nan 8.190 nan 0.000 0.455 125 L N 0.056 121.274 121.223 -0.009 0.000 2.027 125 L HA -0.062 4.277 4.340 -0.000 0.000 0.206 125 L C 2.506 179.369 176.870 -0.012 0.000 1.074 125 L CA 1.857 56.691 54.840 -0.009 0.000 0.745 125 L CB -0.832 41.222 42.059 -0.009 0.000 0.898 125 L HN 0.250 nan 8.230 nan 0.000 0.433 126 E N 0.345 120.535 120.200 -0.017 0.000 2.007 126 E HA -0.079 4.270 4.350 -0.000 0.000 0.194 126 E C 0.837 177.424 176.600 -0.021 0.000 0.999 126 E CA 0.979 57.366 56.400 -0.021 0.000 0.811 126 E CB -0.492 29.191 29.700 -0.028 0.000 0.762 126 E HN 0.411 nan 8.360 nan 0.000 0.450 127 L N 0.549 121.758 121.223 -0.022 0.000 2.289 127 L HA 0.422 4.762 4.340 -0.000 0.000 0.285 127 L C 1.256 178.119 176.870 -0.013 0.000 1.049 127 L CA -0.090 54.738 54.840 -0.021 0.000 0.804 127 L CB 1.663 43.707 42.059 -0.026 0.000 1.195 127 L HN 0.137 nan 8.230 nan 0.000 0.428 128 R N 0.875 121.369 120.500 -0.010 0.000 2.145 128 R HA -0.054 4.285 4.340 -0.000 0.000 0.029 128 R C -0.091 176.206 176.300 -0.005 0.000 0.820 128 R CA 0.261 56.357 56.100 -0.006 0.000 3.384 128 R CB -0.124 30.173 30.300 -0.005 0.000 0.869 128 R HN 0.721 nan 8.270 nan 0.000 0.563 129 D N 0.825 121.221 120.400 -0.007 0.000 2.369 129 D HA 0.124 4.764 4.640 -0.000 0.000 0.211 129 D C -0.150 176.145 176.300 -0.008 0.000 1.077 129 D CA 0.254 54.250 54.000 -0.006 0.000 0.842 129 D CB 0.846 41.642 40.800 -0.005 0.000 0.947 129 D HN -0.041 nan 8.370 nan 0.000 0.509 130 K N 1.342 121.735 120.400 -0.011 0.000 2.682 130 K HA 0.422 4.742 4.320 -0.000 0.000 0.189 130 K C -1.672 174.919 176.600 -0.016 0.000 1.062 130 K CA -0.359 55.919 56.287 -0.014 0.000 0.997 130 K CB 0.546 33.035 32.500 -0.018 0.000 1.405 130 K HN -0.208 nan 8.250 nan 0.000 0.588 131 V N 1.792 121.698 119.914 -0.013 0.000 2.624 131 V HA 0.267 4.387 4.120 -0.000 0.000 0.294 131 V C 0.482 176.569 176.094 -0.010 0.000 1.077 131 V CA -1.035 61.257 62.300 -0.013 0.000 0.905 131 V CB 1.845 33.663 31.823 -0.009 0.000 1.025 131 V HN 0.662 nan 8.190 nan 0.000 0.440 132 G N 2.946 111.738 108.800 -0.013 0.000 2.800 132 G HA2 0.453 4.412 3.960 -0.000 0.000 0.268 132 G HA3 0.453 4.412 3.960 -0.000 0.000 0.268 132 G C 0.532 175.428 174.900 -0.007 0.000 0.707 132 G CA 1.593 46.687 45.100 -0.010 0.000 2.070 132 G HN 1.636 nan 8.290 nan 0.000 0.579 133 V N -1.899 118.012 119.914 -0.005 0.000 4.084 133 V HA 0.545 4.665 4.120 -0.000 0.000 0.193 133 V C 0.986 177.079 176.094 -0.002 0.000 1.554 133 V CA 0.921 63.219 62.300 -0.003 0.000 0.840 133 V CB -1.060 30.762 31.823 -0.001 0.000 0.918 133 V HN 1.081 nan 8.190 nan 0.000 0.548 147 V N 2.285 122.194 119.914 -0.008 0.000 3.245 147 V HA 0.238 4.357 4.120 -0.000 0.000 0.246 147 V C 1.643 177.730 176.094 -0.013 0.000 1.487 147 V CA 1.617 63.910 62.300 -0.011 0.000 1.154 147 V CB -0.135 31.681 31.823 -0.012 0.000 0.971 147 V HN 0.752 nan 8.190 nan 0.000 0.443 148 R N 0.605 121.098 120.500 -0.011 0.000 2.082 148 R HA -0.117 4.223 4.340 -0.000 0.000 0.228 148 R C 2.443 178.734 176.300 -0.013 0.000 1.140 148 R CA 2.140 58.232 56.100 -0.013 0.000 0.920 148 R CB -0.872 29.422 30.300 -0.010 0.000 0.828 148 R HN 0.560 nan 8.270 nan 0.000 0.430 149 S N 0.254 115.949 115.700 -0.009 0.000 2.368 149 S HA -0.122 4.347 4.470 -0.000 0.000 0.226 149 S C -1.097 173.498 174.600 -0.008 0.000 1.044 149 S CA 2.061 60.257 58.200 -0.008 0.000 1.062 149 S CB -0.915 62.282 63.200 -0.005 0.000 0.931 149 S HN 0.300 nan 8.310 nan 0.000 0.440 150 P HA -0.070 nan 4.420 nan 0.000 0.214 150 P C 1.597 178.890 177.300 -0.011 0.000 1.163 150 P CA 1.027 64.122 63.100 -0.008 0.000 0.889 150 P CB -0.161 31.534 31.700 -0.008 0.000 0.790 151 V N -0.530 119.374 119.914 -0.018 0.000 2.332 151 V HA -0.210 3.909 4.120 -0.000 0.000 0.248 151 V C 2.457 178.531 176.094 -0.033 0.000 1.055 151 V CA 1.834 64.118 62.300 -0.028 0.000 1.038 151 V CB -1.312 30.489 31.823 -0.036 0.000 0.651 151 V HN -0.028 nan 8.190 nan 0.000 0.450 152 V N -0.508 119.390 119.914 -0.027 0.000 2.358 152 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 152 V C 2.533 178.624 176.094 -0.004 0.000 1.047 152 V CA 1.929 64.216 62.300 -0.023 0.000 1.035 152 V CB -0.670 31.144 31.823 -0.014 0.000 0.658 152 V HN 0.477 nan 8.190 nan 0.000 0.452 153 E N 0.646 120.846 120.200 -0.001 0.000 2.070 153 E HA -0.227 4.122 4.350 -0.000 0.000 0.197 153 E C 2.234 178.844 176.600 0.017 0.000 1.004 153 E CA 1.819 58.224 56.400 0.008 0.000 0.805 153 E CB -0.624 29.078 29.700 0.003 0.000 0.744 153 E HN 0.565 nan 8.360 nan 0.000 0.451 154 A N -0.029 122.797 122.820 0.010 0.000 1.898 154 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 154 A C 2.274 179.883 177.584 0.041 0.000 1.181 154 A CA 1.078 53.127 52.037 0.019 0.000 0.620 154 A CB -0.581 18.422 19.000 0.006 0.000 0.819 154 A HN 0.269 nan 8.150 nan 0.000 0.442 155 L N -0.559 120.674 121.223 0.016 0.000 2.141 155 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 155 L C 2.469 179.445 176.870 0.176 0.000 1.094 155 L CA 0.847 55.703 54.840 0.028 0.000 0.763 155 L CB -0.389 41.589 42.059 -0.135 0.000 0.908 155 L HN 0.256 nan 8.230 nan 0.000 0.437 156 V N -0.105 119.874 119.914 0.108 0.000 2.379 156 V HA -0.150 3.970 4.120 -0.000 0.000 0.245 156 V C 2.606 178.760 176.094 0.099 0.000 1.044 156 V CA 1.855 64.223 62.300 0.113 0.000 1.036 156 V CB -0.953 30.906 31.823 0.061 0.000 0.664 156 V HN 0.546 nan 8.190 nan 0.000 0.453 157 G N -0.291 108.554 108.800 0.075 0.000 2.442 157 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.219 157 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.219 157 G C 1.468 176.410 174.900 0.070 0.000 1.141 157 G CA 0.661 45.794 45.100 0.056 0.000 0.763 157 G HN 0.493 nan 8.290 nan 0.000 0.554 158 L N 0.316 121.613 121.223 0.122 0.000 2.610 158 L HA 0.238 4.578 4.340 -0.000 0.000 0.232 158 L C 1.996 178.911 176.870 0.075 0.000 1.149 158 L CA 0.552 55.471 54.840 0.133 0.000 0.872 158 L CB 0.103 42.299 42.059 0.228 0.000 0.992 158 L HN 0.430 nan 8.230 nan 0.000 0.447 159 G N -1.270 107.566 108.800 0.061 0.000 2.184 159 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.206 159 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.206 159 G C 0.069 174.897 174.900 -0.119 0.000 0.995 159 G CA -0.695 44.368 45.100 -0.061 0.000 0.651 159 G HN 0.110 nan 8.290 nan 0.000 0.511 160 F N 1.648 121.597 119.950 -0.002 0.000 2.371 160 F HA 0.704 5.231 4.527 -0.001 0.000 0.329 160 F C 1.028 176.827 175.800 -0.002 0.000 1.107 160 F CA 0.066 58.065 58.000 -0.002 0.000 1.137 160 F CB 1.271 40.270 39.000 -0.001 0.000 1.214 160 F HN 0.267 nan 8.300 nan 0.000 0.536 161 A N 1.465 124.398 122.820 0.188 0.000 2.351 161 A HA 0.551 4.870 4.320 -0.000 0.000 0.257 161 A C 1.103 178.749 177.584 0.102 0.000 1.087 161 A CA 0.053 52.153 52.037 0.104 0.000 0.798 161 A CB 0.184 19.226 19.000 0.070 0.000 1.033 161 A HN 1.006 nan 8.150 nan 0.000 0.488 162 A N 1.885 124.742 122.820 0.062 0.000 1.892 162 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 162 A C 2.387 179.991 177.584 0.034 0.000 1.188 162 A CA 3.055 55.117 52.037 0.042 0.000 0.631 162 A CB -1.231 17.785 19.000 0.027 0.000 0.822 162 A HN 1.379 nan 8.150 nan 0.000 0.447 163 K N -0.800 119.620 120.400 0.035 0.000 1.969 163 K HA -0.245 4.075 4.320 -0.000 0.000 0.216 163 K C 2.095 178.712 176.600 0.030 0.000 1.048 163 K CA 2.302 58.605 56.287 0.027 0.000 0.948 163 K CB -1.122 31.394 32.500 0.026 0.000 0.726 163 K HN 0.550 nan 8.250 nan 0.000 0.442 164 Q N 0.159 119.990 119.800 0.052 0.000 2.152 164 Q HA -0.073 4.267 4.340 -0.000 0.000 0.206 164 Q C 2.155 178.164 176.000 0.015 0.000 0.985 164 Q CA 2.443 58.281 55.803 0.059 0.000 0.863 164 Q CB -0.670 28.147 28.738 0.131 0.000 0.904 164 Q HN 0.631 nan 8.270 nan 0.000 0.422 165 A N 0.216 123.045 122.820 0.015 0.000 1.873 165 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 165 A C 1.946 179.496 177.584 -0.057 0.000 1.186 165 A CA 1.587 53.589 52.037 -0.058 0.000 0.616 165 A CB -0.567 18.424 19.000 -0.016 0.000 0.823 165 A HN 0.574 nan 8.150 nan 0.000 0.442 166 E N -0.548 119.638 120.200 -0.023 0.000 2.051 166 E HA -0.236 4.114 4.350 -0.000 0.000 0.192 166 E C 2.022 178.607 176.600 -0.026 0.000 0.991 166 E CA 1.275 57.661 56.400 -0.022 0.000 0.799 166 E CB -0.214 29.482 29.700 -0.008 0.000 0.748 166 E HN 0.760 nan 8.360 nan 0.000 0.449 167 E N 0.502 120.690 120.200 -0.019 0.000 2.086 167 E HA -0.267 4.082 4.350 -0.000 0.000 0.200 167 E C 1.928 178.510 176.600 -0.030 0.000 1.012 167 E CA 1.545 57.935 56.400 -0.017 0.000 0.812 167 E CB -0.070 29.626 29.700 -0.007 0.000 0.743 167 E HN 0.279 nan 8.360 nan 0.000 0.453 168 A N -0.610 122.179 122.820 -0.052 0.000 1.970 168 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 168 A C 2.303 179.848 177.584 -0.064 0.000 1.170 168 A CA 1.521 53.517 52.037 -0.068 0.000 0.645 168 A CB -0.471 18.459 19.000 -0.117 0.000 0.816 168 A HN 0.264 nan 8.150 nan 0.000 0.447 169 T N 0.461 114.976 114.554 -0.066 0.000 2.777 169 T HA -0.112 4.237 4.350 -0.000 0.000 0.266 169 T C 1.460 176.141 174.700 -0.032 0.000 1.040 169 T CA 1.441 63.509 62.100 -0.053 0.000 1.141 169 T CB -0.357 68.481 68.868 -0.051 0.000 0.868 169 T HN 0.435 nan 8.240 nan 0.000 0.444 170 D N 1.192 121.576 120.400 -0.025 0.000 2.104 170 D HA -0.083 4.556 4.640 -0.000 0.000 0.194 170 D C 2.347 178.640 176.300 -0.012 0.000 0.994 170 D CA 1.380 55.371 54.000 -0.015 0.000 0.830 170 D CB -0.682 40.111 40.800 -0.012 0.000 0.959 170 D HN 0.334 nan 8.370 nan 0.000 0.452 171 T N 1.266 115.811 114.554 -0.016 0.000 2.597 171 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 171 T C 2.329 177.025 174.700 -0.008 0.000 1.053 171 T CA 1.566 63.659 62.100 -0.012 0.000 1.165 171 T CB -0.709 68.149 68.868 -0.016 0.000 0.863 171 T HN -0.029 nan 8.240 nan 0.000 0.427 172 V N 1.699 121.604 119.914 -0.014 0.000 2.282 172 V HA -0.191 3.929 4.120 -0.000 0.000 0.249 172 V C 2.576 178.674 176.094 0.006 0.000 1.057 172 V CA 1.708 64.003 62.300 -0.008 0.000 1.032 172 V CB -0.852 30.958 31.823 -0.022 0.000 0.645 172 V HN 0.433 nan 8.190 nan 0.000 0.447 173 L N -0.158 121.067 121.223 0.003 0.000 2.046 173 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 173 L C 2.756 179.647 176.870 0.034 0.000 1.077 173 L CA 1.545 56.395 54.840 0.016 0.000 0.747 173 L CB -0.858 41.206 42.059 0.007 0.000 0.896 173 L HN 0.383 nan 8.230 nan 0.000 0.432 174 A N 0.092 122.923 122.820 0.019 0.000 1.902 174 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 174 A C 2.518 180.115 177.584 0.022 0.000 1.181 174 A CA 1.830 53.877 52.037 0.016 0.000 0.623 174 A CB -0.616 18.386 19.000 0.003 0.000 0.818 174 A HN 0.414 nan 8.150 nan 0.000 0.443 175 A N -0.332 122.504 122.820 0.027 0.000 1.872 175 A HA -0.087 4.233 4.320 -0.000 0.000 0.214 175 A C 1.531 179.174 177.584 0.097 0.000 1.187 175 A CA 1.360 53.417 52.037 0.034 0.000 0.614 175 A CB -0.350 18.664 19.000 0.024 0.000 0.826 175 A HN 0.465 nan 8.150 nan 0.000 0.442 176 N N 0.085 118.857 118.700 0.120 0.000 3.229 176 N HA 0.103 4.842 4.740 -0.000 0.000 0.275 176 N C 0.446 176.104 175.510 0.246 0.000 1.225 176 N CA 0.186 53.356 53.050 0.200 0.000 1.119 176 N CB -0.731 37.788 38.487 0.054 0.000 1.392 176 N HN 0.664 nan 8.380 nan 0.000 0.520 177 H N 0.195 119.260 119.070 -0.009 0.000 1.455 177 H HA -0.318 4.238 4.556 -0.000 0.000 0.091 177 H C 0.324 175.647 175.328 -0.009 0.000 1.182 177 H CA 1.792 57.835 56.048 -0.008 0.000 1.900 177 H CB -0.694 29.064 29.762 -0.006 0.000 2.256 177 H HN 0.529 nan 8.280 nan 0.000 0.961 178 D N 0.678 121.125 120.400 0.079 0.000 2.966 178 D HA 0.731 5.371 4.640 -0.000 0.000 0.222 178 D C -0.113 176.145 176.300 -0.071 0.000 1.292 178 D CA 0.084 54.085 54.000 0.003 0.000 0.907 178 D CB 1.741 42.550 40.800 0.015 0.000 1.621 178 D HN 0.707 nan 8.370 nan 0.000 0.557 179 A N 0.734 123.520 122.820 -0.057 0.000 2.597 179 A HA 0.934 5.253 4.320 -0.000 0.000 0.191 179 A C 0.406 177.962 177.584 -0.046 0.000 1.336 179 A CA 0.237 52.230 52.037 -0.073 0.000 1.516 179 A CB 0.507 19.458 19.000 -0.081 0.000 1.849 179 A HN 0.824 nan 8.150 nan 0.000 0.640 180 T N 0.396 114.926 114.554 -0.039 0.000 2.893 180 T HA 0.462 4.812 4.350 -0.000 0.000 0.291 180 T C 1.141 175.826 174.700 -0.024 0.000 1.028 180 T CA 0.263 62.346 62.100 -0.029 0.000 0.995 180 T CB 1.598 70.450 68.868 -0.027 0.000 1.051 180 T HN 0.717 nan 8.240 nan 0.000 0.470 181 T N 0.060 114.602 114.554 -0.020 0.000 2.699 181 T HA -0.177 4.172 4.350 -0.000 0.000 0.268 181 T C 2.242 176.930 174.700 -0.020 0.000 1.036 181 T CA 1.781 63.870 62.100 -0.019 0.000 1.147 181 T CB -0.412 68.447 68.868 -0.015 0.000 0.862 181 T HN 0.481 nan 8.240 nan 0.000 0.446 182 S N 2.167 117.857 115.700 -0.018 0.000 2.380 182 S HA -0.217 4.253 4.470 -0.000 0.000 0.217 182 S C 2.463 177.052 174.600 -0.019 0.000 1.036 182 S CA 2.579 60.769 58.200 -0.016 0.000 1.050 182 S CB -1.103 62.089 63.200 -0.014 0.000 1.016 182 S HN 0.841 nan 8.310 nan 0.000 0.419 183 S N 2.143 117.831 115.700 -0.021 0.000 2.374 183 S HA -0.109 4.361 4.470 -0.000 0.000 0.227 183 S C 2.125 176.710 174.600 -0.025 0.000 1.037 183 S CA 1.654 59.841 58.200 -0.022 0.000 1.024 183 S CB -1.292 61.893 63.200 -0.025 0.000 0.861 183 S HN 0.839 nan 8.310 nan 0.000 0.456 184 A N 1.872 124.676 122.820 -0.027 0.000 1.908 184 A HA 0.085 4.405 4.320 -0.000 0.000 0.218 184 A C 2.347 179.907 177.584 -0.040 0.000 1.181 184 A CA 1.483 53.502 52.037 -0.030 0.000 0.627 184 A CB -0.895 18.088 19.000 -0.028 0.000 0.818 184 A HN 0.570 nan 8.150 nan 0.000 0.445 185 L N -0.984 120.216 121.223 -0.038 0.000 1.994 185 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 185 L C 2.862 179.704 176.870 -0.047 0.000 1.071 185 L CA 1.620 56.432 54.840 -0.047 0.000 0.745 185 L CB -0.362 41.678 42.059 -0.032 0.000 0.892 185 L HN 0.388 nan 8.230 nan 0.000 0.431 186 R N -1.057 119.424 120.500 -0.031 0.000 2.105 186 R HA -0.184 4.155 4.340 -0.000 0.000 0.239 186 R C 2.494 178.777 176.300 -0.029 0.000 1.135 186 R CA 1.612 57.698 56.100 -0.024 0.000 0.967 186 R CB -0.354 29.937 30.300 -0.015 0.000 0.861 186 R HN 0.322 nan 8.270 nan 0.000 0.442 187 S N -0.000 115.681 115.700 -0.032 0.000 2.387 187 S HA -0.027 4.443 4.470 -0.000 0.000 0.226 187 S C 1.964 176.536 174.600 -0.047 0.000 1.026 187 S CA 0.913 59.094 58.200 -0.031 0.000 0.972 187 S CB 0.018 63.204 63.200 -0.024 0.000 0.814 187 S HN 0.425 nan 8.310 nan 0.000 0.477 188 A N 1.371 124.150 122.820 -0.069 0.000 1.930 188 A HA 0.124 4.443 4.320 -0.000 0.000 0.217 188 A C 2.125 179.622 177.584 -0.145 0.000 1.175 188 A CA 1.122 53.094 52.037 -0.108 0.000 0.627 188 A CB -0.717 18.204 19.000 -0.133 0.000 0.815 188 A HN 0.558 nan 8.150 nan 0.000 0.443 189 L N -0.651 120.496 121.223 -0.127 0.000 2.083 189 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 189 L C 2.910 179.755 176.870 -0.041 0.000 1.083 189 L CA 1.381 56.156 54.840 -0.109 0.000 0.752 189 L CB -0.378 41.654 42.059 -0.045 0.000 0.899 189 L HN 0.508 nan 8.230 nan 0.000 0.433 190 S N 0.194 115.876 115.700 -0.031 0.000 2.348 190 S HA -0.162 4.307 4.470 -0.000 0.000 0.221 190 S C 2.012 176.607 174.600 -0.008 0.000 1.033 190 S CA 1.238 59.433 58.200 -0.009 0.000 1.010 190 S CB -0.217 62.977 63.200 -0.010 0.000 0.891 190 S HN 0.289 nan 8.310 nan 0.000 0.442 191 L N 1.105 122.313 121.223 -0.025 0.000 1.989 191 L HA -0.133 4.207 4.340 -0.000 0.000 0.211 191 L C 2.531 179.396 176.870 -0.008 0.000 1.071 191 L CA 1.435 56.263 54.840 -0.019 0.000 0.749 191 L CB -0.724 41.315 42.059 -0.034 0.000 0.890 191 L HN 0.353 nan 8.230 nan 0.000 0.431 192 L N -0.160 121.041 121.223 -0.037 0.000 2.189 192 L HA -0.177 4.163 4.340 -0.000 0.000 0.214 192 L C 2.405 179.344 176.870 0.115 0.000 1.097 192 L CA 1.153 56.003 54.840 0.017 0.000 0.764 192 L CB -1.052 40.911 42.059 -0.161 0.000 0.900 192 L HN 0.379 nan 8.230 nan 0.000 0.436 193 G N -0.918 107.930 108.800 0.079 0.000 2.776 193 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.209 193 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.209 193 G C 0.645 175.580 174.900 0.058 0.000 1.145 193 G CA -0.037 45.112 45.100 0.083 0.000 0.791 193 G HN 0.236 nan 8.290 nan 0.000 0.530 194 K N 0.000 120.430 120.400 0.050 0.000 2.780 194 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 194 K CA 0.000 56.309 56.287 0.036 0.000 0.838 194 K CB 0.000 32.523 32.500 0.038 0.000 1.064 194 K HN 0.000 nan 8.250 nan 0.000 0.543