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 1njf_1_D DATA FIRST_RESID 5 DATA SEQUENCE VLARKWRPQT FADVVGQEHV LTALANGLSL GRIHHAYLFS GTRGVGKTSI DATA SEQUENCE ARLLAKGLNC ETGITATPCG VCDNCREIEQ GRFVDLIEID AASRTKVEDT DATA SEQUENCE RDLLDNVQYA PARGRFKVYL IDEVHMLSRH SFNALLKTLE EPPEHVKFLL DATA SEQUENCE ATTDPQKLPV TILSRCLQFH LKALDVEQIR HQLEHILNEE HIAHEPRALQ DATA SEQUENCE LLARAAEGSL RDALSLTDQA IASGDGQVST QAVSAMLGT 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.142 176.094 0.080 0.000 1.182 5 V CA 0.000 62.328 62.300 0.047 0.000 1.235 5 V CB 0.000 31.844 31.823 0.035 0.000 1.184 6 L N 2.601 123.890 121.223 0.110 0.000 2.013 6 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 6 L C 2.632 179.638 176.870 0.226 0.000 1.073 6 L CA 2.493 57.458 54.840 0.208 0.000 0.753 6 L CB -0.305 41.832 42.059 0.129 0.000 0.890 6 L HN 0.966 nan 8.230 nan 0.000 0.432 7 A N 0.073 122.967 122.820 0.123 0.000 1.917 7 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 7 A C 2.340 179.982 177.584 0.097 0.000 1.182 7 A CA 2.233 54.332 52.037 0.104 0.000 0.633 7 A CB -0.518 18.518 19.000 0.059 0.000 0.819 7 A HN 0.324 nan 8.150 nan 0.000 0.448 8 R N 0.131 120.670 120.500 0.064 0.000 2.073 8 R HA -0.041 4.299 4.340 -0.000 0.000 0.229 8 R C 2.131 178.429 176.300 -0.003 0.000 1.120 8 R CA 2.086 58.201 56.100 0.025 0.000 0.967 8 R CB -0.506 29.798 30.300 0.008 0.000 0.862 8 R HN 0.535 nan 8.270 nan 0.000 0.436 9 K N -1.210 119.187 120.400 -0.004 0.000 2.147 9 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 9 K C 0.274 176.686 176.600 -0.314 0.000 1.049 9 K CA 1.362 57.560 56.287 -0.149 0.000 0.936 9 K CB -0.070 32.350 32.500 -0.134 0.000 0.722 9 K HN 0.240 nan 8.250 nan 0.000 0.446 10 W N 1.940 123.226 121.300 -0.023 0.000 2.937 10 W HA 0.254 4.914 4.660 -0.000 0.000 0.435 10 W C -0.124 176.384 176.519 -0.019 0.000 0.912 10 W CA -0.780 56.554 57.345 -0.017 0.000 2.209 10 W CB 0.312 29.765 29.460 -0.012 0.000 1.144 10 W HN -0.100 nan 8.180 nan 0.000 0.762 11 R N 2.150 122.695 120.500 0.074 0.000 2.449 11 R HA 0.125 4.465 4.340 -0.000 0.000 0.296 11 R C -2.205 174.105 176.300 0.017 0.000 1.047 11 R CA -1.483 54.641 56.100 0.039 0.000 1.018 11 R CB 0.394 30.689 30.300 -0.010 0.000 0.962 11 R HN -0.164 nan 8.270 nan 0.000 0.428 12 P HA -0.056 nan 4.420 nan 0.000 0.260 12 P C -0.447 176.822 177.300 -0.052 0.000 1.172 12 P CA 0.261 63.366 63.100 0.008 0.000 0.760 12 P CB 0.710 32.417 31.700 0.012 0.000 0.773 13 Q N 0.728 120.485 119.800 -0.070 0.000 2.319 13 Q HA 0.125 4.465 4.340 -0.000 0.000 0.209 13 Q C 0.553 176.454 176.000 -0.165 0.000 0.884 13 Q CA 0.682 56.413 55.803 -0.120 0.000 0.938 13 Q CB 0.288 28.956 28.738 -0.116 0.000 1.098 13 Q HN 0.606 nan 8.270 nan 0.000 0.517 14 T N -4.883 109.585 114.554 -0.143 0.000 2.868 14 T HA 0.429 4.779 4.350 -0.000 0.000 0.306 14 T C 0.537 175.182 174.700 -0.092 0.000 1.224 14 T CA -0.705 61.276 62.100 -0.198 0.000 1.012 14 T CB 0.001 68.801 68.868 -0.114 0.000 1.221 14 T HN -0.040 nan 8.240 nan 0.000 0.499 15 F N 0.879 120.791 119.950 -0.062 0.000 2.161 15 F HA 0.006 4.533 4.527 -0.000 0.000 0.300 15 F C 2.995 178.766 175.800 -0.048 0.000 1.089 15 F CA 0.921 58.881 58.000 -0.067 0.000 1.282 15 F CB -0.291 38.668 39.000 -0.068 0.000 1.010 15 F HN 0.794 nan 8.300 nan 0.000 0.485 16 A N -0.325 122.582 122.820 0.145 0.000 2.019 16 A HA -0.190 4.129 4.320 -0.000 0.000 0.219 16 A C 1.655 179.268 177.584 0.048 0.000 1.164 16 A CA 1.850 53.933 52.037 0.076 0.000 0.644 16 A CB -0.563 18.466 19.000 0.049 0.000 0.805 16 A HN 0.234 nan 8.150 nan 0.000 0.449 17 D N -0.486 119.940 120.400 0.044 0.000 2.317 17 D HA 0.051 4.691 4.640 -0.000 0.000 0.211 17 D C 0.581 176.907 176.300 0.043 0.000 0.966 17 D CA 0.268 54.291 54.000 0.038 0.000 0.876 17 D CB -0.194 40.631 40.800 0.041 0.000 0.927 17 D HN 0.177 nan 8.370 nan 0.000 0.519 18 V N 1.390 121.336 119.914 0.054 0.000 2.740 18 V HA -0.023 4.097 4.120 -0.000 0.000 0.303 18 V C 0.644 176.757 176.094 0.030 0.000 1.054 18 V CA -0.248 62.078 62.300 0.044 0.000 1.106 18 V CB 1.674 33.528 31.823 0.051 0.000 0.957 18 V HN -0.179 nan 8.190 nan 0.000 0.486 19 V N 4.358 124.288 119.914 0.027 0.000 2.432 19 V HA 0.415 4.535 4.120 -0.000 0.000 0.271 19 V C 1.225 177.338 176.094 0.031 0.000 1.046 19 V CA 0.336 62.653 62.300 0.029 0.000 0.945 19 V CB 0.673 32.513 31.823 0.029 0.000 0.992 19 V HN 1.233 nan 8.190 nan 0.000 0.471 20 G N 4.590 113.410 108.800 0.033 0.000 2.410 20 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.286 20 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.286 20 G C 0.332 175.269 174.900 0.062 0.000 0.884 20 G CA 0.687 45.812 45.100 0.041 0.000 1.130 20 G HN 0.770 nan 8.290 nan 0.000 0.492 21 Q N -0.806 119.021 119.800 0.045 0.000 2.318 21 Q HA 0.422 4.762 4.340 -0.000 0.000 0.371 21 Q C 1.546 177.554 176.000 0.014 0.000 0.896 21 Q CA -0.132 55.705 55.803 0.057 0.000 1.134 21 Q CB 0.362 29.091 28.738 -0.014 0.000 1.329 21 Q HN 0.546 nan 8.270 nan 0.000 0.413 22 E N -0.266 119.984 120.200 0.084 0.000 2.095 22 E HA -0.305 4.045 4.350 -0.000 0.000 0.212 22 E C 1.548 178.187 176.600 0.065 0.000 1.044 22 E CA 2.207 58.644 56.400 0.062 0.000 0.857 22 E CB -0.294 29.456 29.700 0.083 0.000 0.764 22 E HN 0.636 nan 8.360 nan 0.000 0.462 23 H N -0.144 118.937 119.070 0.019 0.000 2.421 23 H HA -0.022 4.534 4.556 -0.000 0.000 0.298 23 H C 1.963 177.332 175.328 0.068 0.000 1.087 23 H CA 1.539 57.620 56.048 0.054 0.000 1.330 23 H CB -0.772 29.044 29.762 0.089 0.000 1.388 23 H HN 0.124 nan 8.280 nan 0.000 0.526 24 V N 1.685 121.238 119.914 -0.601 0.000 2.346 24 V HA -0.169 3.951 4.120 -0.000 0.000 0.244 24 V C 3.125 178.893 176.094 -0.544 0.000 1.037 24 V CA 1.259 63.209 62.300 -0.583 0.000 1.029 24 V CB -0.576 30.898 31.823 -0.582 0.000 0.663 24 V HN 0.241 nan 8.190 nan 0.000 0.454 25 L N -0.149 120.817 121.223 -0.428 0.000 2.083 25 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 25 L C 2.607 179.244 176.870 -0.389 0.000 1.083 25 L CA 1.756 56.283 54.840 -0.520 0.000 0.752 25 L CB -1.208 40.630 42.059 -0.368 0.000 0.899 25 L HN 0.348 nan 8.230 nan 0.000 0.433 26 T N 0.194 114.630 114.554 -0.196 0.000 2.708 26 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 26 T C 2.101 176.763 174.700 -0.063 0.000 1.037 26 T CA 1.432 63.477 62.100 -0.091 0.000 1.146 26 T CB -0.252 68.610 68.868 -0.009 0.000 0.865 26 T HN 0.444 nan 8.240 nan 0.000 0.435 27 A N 1.255 124.062 122.820 -0.021 0.000 1.877 27 A HA 0.007 4.326 4.320 -0.000 0.000 0.216 27 A C 2.356 179.967 177.584 0.045 0.000 1.186 27 A CA 1.240 53.335 52.037 0.096 0.000 0.620 27 A CB -0.926 18.282 19.000 0.347 0.000 0.822 27 A HN 0.454 nan 8.150 nan 0.000 0.443 28 L N -0.899 120.224 121.223 -0.166 0.000 2.046 28 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 28 L C 3.158 179.955 176.870 -0.120 0.000 1.077 28 L CA 1.090 55.819 54.840 -0.184 0.000 0.747 28 L CB -0.657 41.107 42.059 -0.491 0.000 0.896 28 L HN 0.476 nan 8.230 nan 0.000 0.432 29 A N 0.519 123.204 122.820 -0.225 0.000 1.865 29 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 29 A C 2.013 179.614 177.584 0.027 0.000 1.191 29 A CA 2.134 54.130 52.037 -0.069 0.000 0.623 29 A CB -0.657 18.292 19.000 -0.086 0.000 0.826 29 A HN 0.446 nan 8.150 nan 0.000 0.444 30 N N 0.147 118.861 118.700 0.022 0.000 2.166 30 N HA -0.099 4.641 4.740 -0.000 0.000 0.186 30 N C 1.780 177.343 175.510 0.088 0.000 1.019 30 N CA 1.434 54.517 53.050 0.055 0.000 0.856 30 N CB -0.851 37.668 38.487 0.053 0.000 0.993 30 N HN 0.498 nan 8.380 nan 0.000 0.426 31 G N 1.050 109.922 108.800 0.121 0.000 2.408 31 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.217 31 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.217 31 G C 1.664 176.662 174.900 0.163 0.000 1.150 31 G CA 0.313 45.521 45.100 0.180 0.000 0.776 31 G HN 0.215 nan 8.290 nan 0.000 0.542 32 L N 0.534 121.847 121.223 0.151 0.000 2.023 32 L HA -0.042 4.298 4.340 -0.000 0.000 0.205 32 L C 3.180 180.119 176.870 0.115 0.000 1.073 32 L CA 1.151 56.079 54.840 0.147 0.000 0.745 32 L CB -0.498 41.660 42.059 0.165 0.000 0.900 32 L HN 0.153 nan 8.230 nan 0.000 0.435 33 S N 0.113 115.872 115.700 0.099 0.000 2.383 33 S HA -0.114 4.356 4.470 -0.000 0.000 0.229 33 S C 1.787 176.428 174.600 0.068 0.000 1.030 33 S CA 1.231 59.477 58.200 0.077 0.000 1.002 33 S CB -0.206 63.033 63.200 0.065 0.000 0.829 33 S HN 0.303 nan 8.310 nan 0.000 0.467 34 L N 0.419 121.683 121.223 0.070 0.000 2.592 34 L HA 0.241 4.581 4.340 -0.000 0.000 0.227 34 L C 1.473 178.377 176.870 0.055 0.000 1.127 34 L CA 0.212 55.085 54.840 0.056 0.000 0.884 34 L CB -0.493 41.597 42.059 0.052 0.000 1.065 34 L HN 0.443 nan 8.230 nan 0.000 0.457 35 G N 1.420 110.265 108.800 0.074 0.000 2.273 35 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.280 35 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.280 35 G C 0.259 175.182 174.900 0.038 0.000 1.047 35 G CA -0.051 45.095 45.100 0.077 0.000 0.869 35 G HN 0.388 nan 8.290 nan 0.000 0.502 36 R N -0.853 119.657 120.500 0.018 0.000 2.590 36 R HA 0.380 4.720 4.340 -0.000 0.000 0.274 36 R C 0.741 176.910 176.300 -0.218 0.000 1.061 36 R CA 0.013 56.045 56.100 -0.113 0.000 1.081 36 R CB 0.657 30.884 30.300 -0.122 0.000 0.984 36 R HN 0.350 nan 8.270 nan 0.000 0.448 37 I N 3.920 124.279 120.570 -0.351 0.000 2.304 37 I HA 0.176 4.346 4.170 -0.000 0.000 0.291 37 I C 0.018 175.731 176.117 -0.673 0.000 1.018 37 I CA -0.253 60.835 61.300 -0.354 0.000 1.260 37 I CB 0.627 38.495 38.000 -0.221 0.000 1.390 37 I HN 0.349 nan 8.210 nan 0.000 0.475 38 H N 5.636 124.527 119.070 -0.298 0.000 2.589 38 H HA 0.344 4.899 4.556 -0.000 0.000 0.351 38 H C 0.158 175.242 175.328 -0.408 0.000 1.074 38 H CA -0.573 55.185 56.048 -0.482 0.000 1.203 38 H CB 1.890 31.215 29.762 -0.729 0.000 1.558 38 H HN 0.533 nan 8.280 nan 0.000 0.522 39 H N 0.938 119.986 119.070 -0.037 0.000 2.497 39 H HA 0.348 4.903 4.556 -0.000 0.000 0.282 39 H C 0.385 175.785 175.328 0.120 0.000 1.003 39 H CA 0.604 56.681 56.048 0.048 0.000 1.307 39 H CB 0.924 30.725 29.762 0.064 0.000 1.437 39 H HN 0.586 nan 8.280 nan 0.000 0.544 40 A N 0.353 123.214 122.820 0.070 0.000 2.488 40 A HA 0.553 4.873 4.320 -0.000 0.000 0.298 40 A C -1.807 175.690 177.584 -0.146 0.000 1.044 40 A CA -0.614 51.494 52.037 0.119 0.000 0.693 40 A CB 1.228 20.305 19.000 0.129 0.000 1.272 40 A HN 0.065 nan 8.150 nan 0.000 0.402 41 Y N 0.829 121.132 120.300 0.005 0.000 2.446 41 Y HA 0.696 5.246 4.550 -0.000 0.000 0.345 41 Y C -0.339 175.424 175.900 -0.228 0.000 0.984 41 Y CA -1.118 56.881 58.100 -0.168 0.000 1.058 41 Y CB 2.142 40.516 38.460 -0.143 0.000 1.220 41 Y HN 0.621 nan 8.280 nan 0.000 0.455 42 L N 3.770 124.842 121.223 -0.252 0.000 2.356 42 L HA 0.665 5.005 4.340 -0.000 0.000 0.277 42 L C -2.006 174.639 176.870 -0.375 0.000 0.996 42 L CA -0.933 53.790 54.840 -0.195 0.000 0.822 42 L CB 0.522 42.511 42.059 -0.117 0.000 1.256 42 L HN 0.413 nan 8.230 nan 0.000 0.413 43 F N 3.718 123.738 119.950 0.116 0.000 2.402 43 F HA 0.694 5.220 4.527 -0.000 0.000 0.355 43 F C 0.435 176.279 175.800 0.075 0.000 1.123 43 F CA -0.287 57.772 58.000 0.099 0.000 1.021 43 F CB 1.900 40.952 39.000 0.086 0.000 1.160 43 F HN 0.579 nan 8.300 nan 0.000 0.451 44 S N 1.798 117.612 115.700 0.191 0.000 2.634 44 S HA 1.028 5.498 4.470 -0.000 0.000 0.296 44 S C -0.378 174.332 174.600 0.183 0.000 1.104 44 S CA -0.439 57.860 58.200 0.164 0.000 0.920 44 S CB 2.181 65.457 63.200 0.126 0.000 1.111 44 S HN 1.364 nan 8.310 nan 0.000 0.493 45 G N 0.684 109.575 108.800 0.151 0.000 2.359 45 G HA2 0.374 4.334 3.960 -0.000 0.000 0.314 45 G HA3 0.374 4.334 3.960 -0.000 0.000 0.314 45 G C -0.453 174.508 174.900 0.102 0.000 1.364 45 G CA -0.313 44.869 45.100 0.136 0.000 0.978 45 G HN 1.252 nan 8.290 nan 0.000 0.615 46 T N -0.694 113.910 114.554 0.083 0.000 2.663 46 T HA 0.396 4.746 4.350 -0.000 0.000 0.325 46 T C 0.941 175.681 174.700 0.068 0.000 1.059 46 T CA 0.108 62.248 62.100 0.067 0.000 1.039 46 T CB 0.512 69.412 68.868 0.053 0.000 0.996 46 T HN 0.723 nan 8.240 nan 0.000 0.539 47 R N 0.012 120.548 120.500 0.060 0.000 2.543 47 R HA 0.415 4.755 4.340 -0.000 0.000 0.277 47 R C 1.489 177.817 176.300 0.047 0.000 1.074 47 R CA 1.292 57.426 56.100 0.057 0.000 1.076 47 R CB -0.338 29.994 30.300 0.052 0.000 0.993 47 R HN 1.090 nan 8.270 nan 0.000 0.459 48 G N 2.367 111.193 108.800 0.044 0.000 2.198 48 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 48 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 48 G C 0.397 175.317 174.900 0.033 0.000 1.025 48 G CA 0.520 45.641 45.100 0.035 0.000 0.769 48 G HN 0.770 nan 8.290 nan 0.000 0.507 49 V N -3.639 116.298 119.914 0.039 0.000 3.621 49 V HA 0.674 4.794 4.120 -0.000 0.000 0.285 49 V C 1.635 177.746 176.094 0.028 0.000 1.346 49 V CA 1.138 63.462 62.300 0.040 0.000 1.104 49 V CB 0.230 32.088 31.823 0.058 0.000 0.913 49 V HN 2.126 nan 8.190 nan 0.000 0.432 50 G N 0.528 109.335 108.800 0.012 0.000 2.159 50 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.170 50 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.170 50 G C 0.627 175.481 174.900 -0.076 0.000 1.007 50 G CA 0.253 45.339 45.100 -0.023 0.000 0.672 50 G HN 0.438 nan 8.290 nan 0.000 0.507 51 K N 0.184 120.559 120.400 -0.043 0.000 1.991 51 K HA -0.127 4.193 4.320 -0.000 0.000 0.212 51 K C 2.807 179.276 176.600 -0.219 0.000 1.049 51 K CA 2.240 58.477 56.287 -0.083 0.000 0.932 51 K CB -0.401 32.138 32.500 0.064 0.000 0.717 51 K HN 0.534 nan 8.250 nan 0.000 0.441 52 T N -1.174 113.315 114.554 -0.109 0.000 2.985 52 T HA -0.001 4.349 4.350 -0.000 0.000 0.266 52 T C 2.122 176.732 174.700 -0.150 0.000 1.076 52 T CA 1.102 63.132 62.100 -0.117 0.000 1.135 52 T CB -0.054 68.793 68.868 -0.035 0.000 0.890 52 T HN -0.037 nan 8.240 nan 0.000 0.480 53 S N 1.633 117.257 115.700 -0.127 0.000 2.356 53 S HA 0.063 4.533 4.470 -0.000 0.000 0.223 53 S C 1.965 176.471 174.600 -0.156 0.000 1.032 53 S CA 1.169 59.304 58.200 -0.109 0.000 1.005 53 S CB -0.456 62.706 63.200 -0.064 0.000 0.867 53 S HN 0.491 nan 8.310 nan 0.000 0.449 54 I N 1.593 122.020 120.570 -0.237 0.000 2.252 54 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 54 I C 2.698 178.569 176.117 -0.410 0.000 1.102 54 I CA 1.008 62.139 61.300 -0.281 0.000 1.385 54 I CB -0.546 37.191 38.000 -0.437 0.000 1.064 54 I HN 0.259 nan 8.210 nan 0.000 0.414 55 A N 0.797 123.234 122.820 -0.639 0.000 1.908 55 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 55 A C 2.442 179.903 177.584 -0.205 0.000 1.181 55 A CA 1.752 53.497 52.037 -0.488 0.000 0.627 55 A CB -0.648 18.146 19.000 -0.343 0.000 0.818 55 A HN 0.323 nan 8.150 nan 0.000 0.445 56 R N -0.586 119.811 120.500 -0.172 0.000 2.092 56 R HA -0.001 4.339 4.340 -0.000 0.000 0.231 56 R C 1.926 178.136 176.300 -0.149 0.000 1.119 56 R CA 1.206 57.231 56.100 -0.125 0.000 0.970 56 R CB -0.326 29.910 30.300 -0.108 0.000 0.864 56 R HN 0.552 nan 8.270 nan 0.000 0.440 57 L N 0.395 121.517 121.223 -0.169 0.000 2.141 57 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 57 L C 2.291 179.029 176.870 -0.220 0.000 1.094 57 L CA 0.390 55.063 54.840 -0.279 0.000 0.763 57 L CB -0.371 41.475 42.059 -0.354 0.000 0.908 57 L HN 0.261 nan 8.230 nan 0.000 0.437 58 L N 0.377 121.571 121.223 -0.048 0.000 2.017 58 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 58 L C 2.676 179.501 176.870 -0.075 0.000 1.073 58 L CA 2.072 56.908 54.840 -0.006 0.000 0.745 58 L CB -0.840 41.157 42.059 -0.103 0.000 0.894 58 L HN 0.132 nan 8.230 nan 0.000 0.432 59 A N -0.528 122.239 122.820 -0.090 0.000 1.917 59 A HA -0.289 4.030 4.320 -0.000 0.000 0.219 59 A C 2.380 179.920 177.584 -0.073 0.000 1.182 59 A CA 2.254 54.258 52.037 -0.056 0.000 0.633 59 A CB -0.621 18.354 19.000 -0.042 0.000 0.819 59 A HN 0.539 nan 8.150 nan 0.000 0.448 60 K N -1.152 119.164 120.400 -0.139 0.000 2.032 60 K HA -0.121 4.199 4.320 -0.000 0.000 0.209 60 K C 2.181 178.700 176.600 -0.135 0.000 1.048 60 K CA 1.205 57.382 56.287 -0.183 0.000 0.927 60 K CB -0.541 31.817 32.500 -0.238 0.000 0.712 60 K HN 0.484 nan 8.250 nan 0.000 0.441 61 G N 1.169 109.894 108.800 -0.125 0.000 2.442 61 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 61 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 61 G C 1.429 176.353 174.900 0.040 0.000 1.141 61 G CA 0.633 45.704 45.100 -0.048 0.000 0.763 61 G HN 0.126 nan 8.290 nan 0.000 0.554 62 L N -0.592 120.671 121.223 0.067 0.000 2.291 62 L HA 0.089 4.429 4.340 -0.000 0.000 0.214 62 L C 2.117 179.163 176.870 0.293 0.000 1.120 62 L CA 0.839 55.800 54.840 0.201 0.000 0.799 62 L CB -0.046 42.089 42.059 0.125 0.000 0.925 62 L HN 0.230 nan 8.230 nan 0.000 0.446 63 N N -2.117 116.659 118.700 0.128 0.000 2.171 63 N HA 0.063 4.803 4.740 -0.000 0.000 0.212 63 N C 0.368 175.856 175.510 -0.037 0.000 1.184 63 N CA -0.386 52.709 53.050 0.075 0.000 0.888 63 N CB 0.759 39.281 38.487 0.058 0.000 1.038 63 N HN 0.159 nan 8.380 nan 0.000 0.517 64 C N 2.037 121.303 119.300 -0.057 0.000 2.431 64 C HA -0.065 4.395 4.460 -0.000 0.000 0.397 64 C C 1.834 176.790 174.990 -0.056 0.000 1.436 64 C CA 0.373 59.340 59.018 -0.084 0.000 1.596 64 C CB -0.127 27.570 27.740 -0.072 0.000 2.550 64 C HN 0.516 nan 8.230 nan 0.000 0.596 65 E N 1.502 121.662 120.200 -0.067 0.000 2.268 65 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 65 E C 2.005 178.584 176.600 -0.035 0.000 0.995 65 E CA 1.631 58.004 56.400 -0.045 0.000 0.836 65 E CB -0.020 29.653 29.700 -0.045 0.000 0.763 65 E HN 0.999 nan 8.360 nan 0.000 0.491 66 T N -1.893 112.639 114.554 -0.036 0.000 3.113 66 T HA 0.213 4.563 4.350 -0.000 0.000 0.263 66 T C 0.846 175.539 174.700 -0.013 0.000 1.143 66 T CA 0.322 62.407 62.100 -0.024 0.000 1.090 66 T CB 0.218 69.070 68.868 -0.027 0.000 0.922 66 T HN 0.250 nan 8.240 nan 0.000 0.521 67 G N 0.730 109.525 108.800 -0.009 0.000 2.440 67 G HA2 0.051 4.010 3.960 -0.000 0.000 0.684 67 G HA3 0.051 4.010 3.960 -0.000 0.000 0.684 67 G C -0.800 174.119 174.900 0.032 0.000 1.309 67 G CA -0.794 44.312 45.100 0.009 0.000 0.931 67 G HN 0.481 nan 8.290 nan 0.000 0.612 68 I N 1.498 122.108 120.570 0.067 0.000 2.664 68 I HA 0.356 4.526 4.170 -0.000 0.000 0.284 68 I C 1.043 177.208 176.117 0.080 0.000 1.154 68 I CA 1.054 62.419 61.300 0.108 0.000 1.402 68 I CB 0.643 38.743 38.000 0.166 0.000 1.395 68 I HN 0.679 nan 8.210 nan 0.000 0.545 69 T N 3.875 118.469 114.554 0.067 0.000 2.883 69 T HA 0.573 4.923 4.350 -0.000 0.000 0.301 69 T C 0.563 175.314 174.700 0.085 0.000 1.158 69 T CA -0.069 62.066 62.100 0.059 0.000 1.007 69 T CB 1.795 70.677 68.868 0.022 0.000 1.186 69 T HN 0.557 nan 8.240 nan 0.000 0.499 70 A N 1.483 124.370 122.820 0.112 0.000 2.119 70 A HA 0.264 4.584 4.320 -0.000 0.000 0.216 70 A C 1.173 178.851 177.584 0.157 0.000 1.152 70 A CA 1.249 53.412 52.037 0.211 0.000 0.708 70 A CB -0.415 18.692 19.000 0.177 0.000 0.805 70 A HN 1.044 nan 8.150 nan 0.000 0.460 71 T N -1.025 113.549 114.554 0.033 0.000 3.241 71 T HA 0.542 4.892 4.350 -0.000 0.000 0.387 71 T C -3.141 171.502 174.700 -0.096 0.000 1.451 71 T CA -2.026 60.044 62.100 -0.050 0.000 1.363 71 T CB 0.955 69.817 68.868 -0.010 0.000 1.074 71 T HN -0.053 nan 8.240 nan 0.000 0.598 72 P HA 0.122 nan 4.420 nan 0.000 0.264 72 P C 1.600 178.819 177.300 -0.135 0.000 1.193 72 P CA -0.618 62.389 63.100 -0.154 0.000 0.763 72 P CB 0.358 31.927 31.700 -0.219 0.000 0.810 73 C N 1.932 121.169 119.300 -0.104 0.000 2.411 73 C HA 0.018 4.478 4.460 -0.000 0.000 0.279 73 C C 1.983 176.911 174.990 -0.104 0.000 1.288 73 C CA 0.854 59.818 59.018 -0.089 0.000 1.764 73 C CB -1.878 25.818 27.740 -0.073 0.000 1.974 73 C HN 0.791 nan 8.230 nan 0.000 0.498 74 G N 0.018 108.741 108.800 -0.127 0.000 2.189 74 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.267 74 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.267 74 G C 0.811 175.643 174.900 -0.112 0.000 0.975 74 G CA 1.145 46.165 45.100 -0.132 0.000 0.644 74 G HN 1.729 nan 8.290 nan 0.000 0.537 75 V N -2.572 117.283 119.914 -0.098 0.000 3.539 75 V HA 0.332 4.452 4.120 -0.000 0.000 0.262 75 V C 1.953 178.000 176.094 -0.079 0.000 1.381 75 V CA 0.608 62.859 62.300 -0.082 0.000 1.060 75 V CB -0.789 30.994 31.823 -0.066 0.000 0.842 75 V HN 1.375 nan 8.190 nan 0.000 0.445 76 C N 1.383 120.631 119.300 -0.088 0.000 2.700 76 C HA 0.317 4.777 4.460 -0.000 0.000 0.397 76 C C 1.805 176.737 174.990 -0.096 0.000 1.301 76 C CA 0.526 59.495 59.018 -0.082 0.000 2.219 76 C CB 0.516 28.205 27.740 -0.085 0.000 2.699 76 C HN 0.577 nan 8.230 nan 0.000 0.669 77 D N 1.660 122.017 120.400 -0.071 0.000 2.133 77 D HA -0.148 4.492 4.640 -0.000 0.000 0.192 77 D C 1.792 178.019 176.300 -0.122 0.000 1.001 77 D CA 2.024 55.988 54.000 -0.059 0.000 0.844 77 D CB -0.367 40.426 40.800 -0.010 0.000 0.944 77 D HN 0.714 nan 8.370 nan 0.000 0.447 78 N N -0.047 118.537 118.700 -0.193 0.000 2.084 78 N HA -0.114 4.626 4.740 -0.000 0.000 0.190 78 N C 1.984 177.164 175.510 -0.550 0.000 1.030 78 N CA 0.789 53.536 53.050 -0.506 0.000 0.849 78 N CB -0.823 37.405 38.487 -0.432 0.000 1.012 78 N HN 0.244 nan 8.380 nan 0.000 0.423 79 C N 0.488 119.593 119.300 -0.326 0.000 2.440 79 C HA 0.019 4.479 4.460 -0.000 0.000 0.278 79 C C 2.705 177.563 174.990 -0.220 0.000 1.295 79 C CA 0.166 59.022 59.018 -0.270 0.000 1.738 79 C CB -0.840 26.782 27.740 -0.197 0.000 1.987 79 C HN 0.456 nan 8.230 nan 0.000 0.492 80 R N 0.869 121.266 120.500 -0.172 0.000 2.075 80 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 80 R C 2.064 178.302 176.300 -0.103 0.000 1.126 80 R CA 1.429 57.456 56.100 -0.121 0.000 0.963 80 R CB -0.180 30.067 30.300 -0.087 0.000 0.858 80 R HN 0.614 nan 8.270 nan 0.000 0.435 81 E N 0.108 120.245 120.200 -0.105 0.000 2.107 81 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 81 E C 2.025 178.614 176.600 -0.018 0.000 0.982 81 E CA 1.119 57.509 56.400 -0.017 0.000 0.809 81 E CB -0.001 29.771 29.700 0.120 0.000 0.756 81 E HN 0.373 nan 8.360 nan 0.000 0.459 82 I N 1.174 121.652 120.570 -0.154 0.000 2.226 82 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 82 I C 2.639 178.707 176.117 -0.083 0.000 1.100 82 I CA 1.119 62.353 61.300 -0.110 0.000 1.374 82 I CB -0.198 37.650 38.000 -0.254 0.000 1.057 82 I HN 0.164 nan 8.210 nan 0.000 0.413 83 E N 1.327 121.458 120.200 -0.115 0.000 2.058 83 E HA -0.306 4.044 4.350 -0.000 0.000 0.194 83 E C 1.982 178.542 176.600 -0.067 0.000 0.997 83 E CA 1.669 58.010 56.400 -0.099 0.000 0.801 83 E CB -0.046 29.586 29.700 -0.113 0.000 0.746 83 E HN 0.637 nan 8.360 nan 0.000 0.450 84 Q N -0.831 118.938 119.800 -0.052 0.000 2.444 84 Q HA 0.122 4.462 4.340 -0.000 0.000 0.206 84 Q C 0.981 176.972 176.000 -0.016 0.000 0.948 84 Q CA 0.545 56.327 55.803 -0.035 0.000 0.946 84 Q CB 0.375 29.095 28.738 -0.030 0.000 1.027 84 Q HN 0.320 nan 8.270 nan 0.000 0.513 85 G N 2.611 111.406 108.800 -0.008 0.000 2.176 85 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.252 85 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.252 85 G C 0.385 175.301 174.900 0.026 0.000 1.024 85 G CA 0.447 45.552 45.100 0.009 0.000 0.755 85 G HN 0.561 nan 8.290 nan 0.000 0.507 86 R N -1.012 119.517 120.500 0.049 0.000 2.659 86 R HA 0.421 4.761 4.340 -0.000 0.000 0.418 86 R C -0.154 176.216 176.300 0.116 0.000 1.076 86 R CA -0.739 55.394 56.100 0.054 0.000 1.093 86 R CB 0.067 30.386 30.300 0.031 0.000 1.400 86 R HN 0.245 nan 8.270 nan 0.000 0.583 87 F N 1.392 121.311 119.950 -0.052 0.000 2.438 87 F HA 0.140 4.667 4.527 -0.000 0.000 0.356 87 F C 1.239 177.001 175.800 -0.064 0.000 1.099 87 F CA -0.694 57.272 58.000 -0.056 0.000 1.185 87 F CB 1.764 40.728 39.000 -0.061 0.000 1.115 87 F HN -0.162 nan 8.300 nan 0.000 0.526 88 V N 4.634 124.234 119.914 -0.523 0.000 2.594 88 V HA -0.198 3.922 4.120 -0.000 0.000 0.253 88 V C 1.028 176.752 176.094 -0.617 0.000 1.069 88 V CA 2.236 64.249 62.300 -0.477 0.000 1.082 88 V CB -0.393 31.205 31.823 -0.375 0.000 0.680 88 V HN 0.719 nan 8.190 nan 0.000 0.469 89 D N -0.098 119.613 120.400 -1.148 0.000 2.358 89 D HA 0.199 4.839 4.640 -0.000 0.000 0.224 89 D C 0.007 176.130 176.300 -0.296 0.000 1.123 89 D CA 0.025 53.619 54.000 -0.676 0.000 0.833 89 D CB 0.739 41.179 40.800 -0.600 0.000 0.946 89 D HN 0.375 nan 8.370 nan 0.000 0.505 90 L N 1.744 122.854 121.223 -0.189 0.000 2.384 90 L HA 0.295 4.635 4.340 -0.000 0.000 0.261 90 L C -1.102 175.684 176.870 -0.139 0.000 1.024 90 L CA -0.537 54.279 54.840 -0.039 0.000 0.899 90 L CB 0.731 42.900 42.059 0.183 0.000 1.243 90 L HN -0.231 nan 8.230 nan 0.000 0.449 91 I N 3.401 123.795 120.570 -0.293 0.000 2.322 91 I HA 0.213 4.383 4.170 -0.000 0.000 0.292 91 I C 0.372 176.446 176.117 -0.073 0.000 1.060 91 I CA 0.070 61.230 61.300 -0.234 0.000 1.309 91 I CB 0.677 38.406 38.000 -0.452 0.000 1.415 91 I HN 0.617 nan 8.210 nan 0.000 0.492 92 E N 6.859 127.051 120.200 -0.013 0.000 2.146 92 E HA 0.501 4.851 4.350 -0.000 0.000 0.282 92 E C -0.614 176.020 176.600 0.058 0.000 0.989 92 E CA -0.246 56.172 56.400 0.030 0.000 0.799 92 E CB 1.601 31.313 29.700 0.020 0.000 1.088 92 E HN 0.425 nan 8.360 nan 0.000 0.397 93 I N 2.410 123.032 120.570 0.086 0.000 2.433 93 I HA 0.196 4.366 4.170 -0.000 0.000 0.292 93 I C -0.621 175.540 176.117 0.073 0.000 1.001 93 I CA -0.797 60.556 61.300 0.088 0.000 1.119 93 I CB 1.759 39.831 38.000 0.121 0.000 1.289 93 I HN 0.411 nan 8.210 nan 0.000 0.438 94 D N 5.107 125.542 120.400 0.057 0.000 2.479 94 D HA 0.406 5.046 4.640 -0.000 0.000 0.247 94 D C 0.820 177.144 176.300 0.040 0.000 1.119 94 D CA -0.349 53.679 54.000 0.047 0.000 0.922 94 D CB 1.557 42.380 40.800 0.038 0.000 1.014 94 D HN 0.607 nan 8.370 nan 0.000 0.510 95 A N 3.016 125.859 122.820 0.039 0.000 2.178 95 A HA 0.069 4.389 4.320 -0.000 0.000 0.218 95 A C 1.859 179.443 177.584 -0.001 0.000 1.157 95 A CA 1.276 53.329 52.037 0.027 0.000 0.689 95 A CB -0.159 18.860 19.000 0.033 0.000 0.787 95 A HN 0.546 nan 8.150 nan 0.000 0.465 96 A N -0.809 122.007 122.820 -0.006 0.000 2.278 96 A HA 0.367 4.687 4.320 -0.000 0.000 0.212 96 A C 1.130 178.718 177.584 0.007 0.000 1.213 96 A CA 0.619 52.647 52.037 -0.015 0.000 0.840 96 A CB -0.324 18.672 19.000 -0.006 0.000 0.866 96 A HN 0.359 nan 8.150 nan 0.000 0.489 97 S N -0.352 115.357 115.700 0.016 0.000 2.410 97 S HA 0.355 4.824 4.470 -0.000 0.000 0.304 97 S C 1.126 175.738 174.600 0.020 0.000 1.095 97 S CA -0.662 57.550 58.200 0.020 0.000 1.089 97 S CB 0.319 63.534 63.200 0.024 0.000 0.968 97 S HN 0.534 nan 8.310 nan 0.000 0.480 98 R N 2.186 122.696 120.500 0.018 0.000 2.096 98 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 98 R C 2.033 178.345 176.300 0.019 0.000 1.127 98 R CA 2.102 58.213 56.100 0.018 0.000 0.968 98 R CB -0.727 29.583 30.300 0.016 0.000 0.861 98 R HN 0.686 nan 8.270 nan 0.000 0.440 99 T N 0.944 115.510 114.554 0.019 0.000 2.720 99 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 99 T C 1.505 176.218 174.700 0.021 0.000 1.037 99 T CA 1.078 63.190 62.100 0.019 0.000 1.144 99 T CB -0.000 68.878 68.868 0.018 0.000 0.864 99 T HN 0.059 nan 8.240 nan 0.000 0.444 100 K N 0.950 121.365 120.400 0.025 0.000 2.404 100 K HA 0.311 4.631 4.320 -0.000 0.000 0.194 100 K C 2.050 178.671 176.600 0.034 0.000 1.023 100 K CA -0.043 56.262 56.287 0.030 0.000 1.094 100 K CB -0.285 32.235 32.500 0.033 0.000 0.841 100 K HN 0.228 nan 8.250 nan 0.000 0.523 101 V N 1.292 121.225 119.914 0.032 0.000 2.311 101 V HA -0.305 3.815 4.120 -0.000 0.000 0.256 101 V C 2.115 178.233 176.094 0.040 0.000 1.077 101 V CA 2.103 64.424 62.300 0.036 0.000 1.067 101 V CB -0.283 31.558 31.823 0.030 0.000 0.659 101 V HN 0.394 nan 8.190 nan 0.000 0.451 102 E N -1.134 119.086 120.200 0.034 0.000 2.285 102 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 102 E C 1.693 178.316 176.600 0.040 0.000 0.997 102 E CA 0.756 57.176 56.400 0.034 0.000 0.845 102 E CB 0.055 29.770 29.700 0.025 0.000 0.782 102 E HN 0.622 nan 8.360 nan 0.000 0.491 103 D N -1.277 119.148 120.400 0.042 0.000 2.259 103 D HA -0.087 4.553 4.640 -0.000 0.000 0.216 103 D C 2.059 178.395 176.300 0.060 0.000 0.961 103 D CA 1.550 55.578 54.000 0.047 0.000 0.878 103 D CB -0.396 40.429 40.800 0.042 0.000 1.009 103 D HN 0.241 nan 8.370 nan 0.000 0.490 104 T N -0.197 114.393 114.554 0.060 0.000 2.788 104 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 104 T C 1.985 176.724 174.700 0.067 0.000 1.044 104 T CA 1.382 63.523 62.100 0.069 0.000 1.139 104 T CB -0.116 68.789 68.868 0.062 0.000 0.867 104 T HN 0.135 nan 8.240 nan 0.000 0.454 105 R N 1.212 121.753 120.500 0.068 0.000 2.081 105 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 105 R C 1.855 178.203 176.300 0.080 0.000 1.131 105 R CA 1.983 58.133 56.100 0.083 0.000 0.960 105 R CB -0.509 29.846 30.300 0.090 0.000 0.856 105 R HN 0.314 nan 8.270 nan 0.000 0.436 106 D N 0.845 121.287 120.400 0.070 0.000 2.103 106 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 106 D C 2.132 178.476 176.300 0.073 0.000 0.978 106 D CA 1.202 55.243 54.000 0.068 0.000 0.829 106 D CB -0.220 40.615 40.800 0.059 0.000 0.981 106 D HN 0.242 nan 8.370 nan 0.000 0.464 107 L N 0.470 121.745 121.223 0.086 0.000 2.043 107 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 107 L C 2.523 179.439 176.870 0.077 0.000 1.075 107 L CA 0.870 55.785 54.840 0.125 0.000 0.752 107 L CB -0.357 41.803 42.059 0.169 0.000 0.891 107 L HN 0.055 nan 8.230 nan 0.000 0.432 108 L N -0.905 120.333 121.223 0.024 0.000 2.217 108 L HA -0.143 4.197 4.340 -0.000 0.000 0.211 108 L C 1.670 178.506 176.870 -0.056 0.000 1.107 108 L CA 0.658 55.459 54.840 -0.065 0.000 0.783 108 L CB -0.391 41.626 42.059 -0.069 0.000 0.919 108 L HN 0.246 nan 8.230 nan 0.000 0.442 109 D N -0.313 120.093 120.400 0.010 0.000 2.348 109 D HA 0.001 4.641 4.640 -0.000 0.000 0.211 109 D C 0.379 176.714 176.300 0.058 0.000 0.998 109 D CA 0.606 54.627 54.000 0.034 0.000 0.873 109 D CB 0.176 41.026 40.800 0.083 0.000 0.925 109 D HN 0.240 nan 8.370 nan 0.000 0.524 110 N N 0.704 119.442 118.700 0.064 0.000 2.765 110 N HA 0.104 4.843 4.740 -0.000 0.000 0.277 110 N C -0.728 174.849 175.510 0.113 0.000 1.750 110 N CA -0.133 52.980 53.050 0.104 0.000 0.827 110 N CB 2.096 40.642 38.487 0.098 0.000 1.200 110 N HN -0.164 nan 8.380 nan 0.000 0.494 111 V N 1.816 121.764 119.914 0.058 0.000 2.599 111 V HA -0.052 4.068 4.120 -0.000 0.000 0.300 111 V C 0.802 176.937 176.094 0.068 0.000 1.034 111 V CA 0.087 62.341 62.300 -0.076 0.000 1.115 111 V CB 0.594 32.148 31.823 -0.449 0.000 0.934 111 V HN 0.308 nan 8.190 nan 0.000 0.485 112 Q N 5.146 125.053 119.800 0.179 0.000 2.678 112 Q HA 0.168 4.508 4.340 -0.000 0.000 0.222 112 Q C 0.370 176.477 176.000 0.179 0.000 1.281 112 Q CA -0.180 55.741 55.803 0.196 0.000 0.994 112 Q CB -0.137 28.681 28.738 0.133 0.000 1.452 112 Q HN 0.783 nan 8.270 nan 0.000 0.570 113 Y N 0.302 120.682 120.300 0.134 0.000 2.538 113 Y HA -0.130 4.420 4.550 -0.000 0.000 0.287 113 Y C 1.129 177.121 175.900 0.152 0.000 1.157 113 Y CA 0.916 59.099 58.100 0.138 0.000 1.338 113 Y CB 0.108 38.630 38.460 0.105 0.000 0.970 113 Y HN 0.396 nan 8.280 nan 0.000 0.564 114 A N 0.230 123.199 122.820 0.248 0.000 2.311 114 A HA 0.581 4.901 4.320 -0.000 0.000 0.306 114 A C -2.628 174.995 177.584 0.066 0.000 1.189 114 A CA -1.808 50.324 52.037 0.158 0.000 0.791 114 A CB 0.472 19.542 19.000 0.117 0.000 1.172 114 A HN -0.116 nan 8.150 nan 0.000 0.481 115 P HA 0.307 nan 4.420 nan 0.000 0.271 115 P C 0.826 178.087 177.300 -0.064 0.000 1.220 115 P CA 0.227 63.306 63.100 -0.035 0.000 0.768 115 P CB 1.419 33.094 31.700 -0.042 0.000 0.848 116 A N 4.053 126.815 122.820 -0.098 0.000 1.874 116 A HA -0.075 4.245 4.320 -0.000 0.000 0.214 116 A C 2.049 179.585 177.584 -0.080 0.000 1.189 116 A CA 1.234 53.218 52.037 -0.089 0.000 0.615 116 A CB -0.314 18.617 19.000 -0.114 0.000 0.830 116 A HN 0.481 nan 8.150 nan 0.000 0.443 117 R N -1.331 119.113 120.500 -0.095 0.000 2.302 117 R HA 0.154 4.494 4.340 -0.000 0.000 0.187 117 R C 1.264 177.595 176.300 0.051 0.000 0.904 117 R CA 0.698 56.788 56.100 -0.017 0.000 1.105 117 R CB -0.013 30.299 30.300 0.020 0.000 1.239 117 R HN 0.458 nan 8.270 nan 0.000 0.620 118 G N 0.206 109.075 108.800 0.116 0.000 2.684 118 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.255 118 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.255 118 G C 0.391 175.302 174.900 0.018 0.000 1.219 118 G CA -0.350 44.888 45.100 0.229 0.000 0.901 118 G HN 0.240 nan 8.290 nan 0.000 0.548 119 R N -1.055 119.417 120.500 -0.046 0.000 2.090 119 R HA 0.095 4.435 4.340 -0.000 0.000 0.228 119 R C -0.190 175.834 176.300 -0.461 0.000 1.110 119 R CA 0.712 56.612 56.100 -0.334 0.000 0.973 119 R CB -0.050 29.984 30.300 -0.444 0.000 0.869 119 R HN 0.357 nan 8.270 nan 0.000 0.440 120 F N -0.599 119.406 119.950 0.092 0.000 2.603 120 F HA 0.368 4.895 4.527 -0.000 0.000 0.317 120 F C -0.481 175.349 175.800 0.050 0.000 1.066 120 F CA -1.172 56.892 58.000 0.106 0.000 0.941 120 F CB 1.392 40.462 39.000 0.117 0.000 1.291 120 F HN -0.374 nan 8.300 nan 0.000 0.472 121 K N 1.560 122.095 120.400 0.225 0.000 2.281 121 K HA 0.624 4.944 4.320 -0.000 0.000 0.272 121 K C -1.595 174.959 176.600 -0.077 0.000 1.048 121 K CA -0.222 56.067 56.287 0.002 0.000 0.898 121 K CB 0.761 33.259 32.500 -0.003 0.000 1.128 121 K HN 0.441 nan 8.250 nan 0.000 0.460 122 V N 5.971 125.795 119.914 -0.150 0.000 2.398 122 V HA 0.349 4.469 4.120 -0.000 0.000 0.286 122 V C -0.860 175.030 176.094 -0.340 0.000 1.026 122 V CA -0.776 61.429 62.300 -0.158 0.000 0.868 122 V CB 0.669 32.484 31.823 -0.013 0.000 0.982 122 V HN 0.580 nan 8.190 nan 0.000 0.443 123 Y N 4.915 125.088 120.300 -0.212 0.000 2.331 123 Y HA 0.590 5.140 4.550 -0.000 0.000 0.338 123 Y C -0.132 175.771 175.900 0.004 0.000 0.976 123 Y CA -0.776 57.254 58.100 -0.117 0.000 1.137 123 Y CB 1.729 40.089 38.460 -0.166 0.000 1.172 123 Y HN 0.508 nan 8.280 nan 0.000 0.478 124 L N 6.344 127.649 121.223 0.136 0.000 2.301 124 L HA 0.562 4.901 4.340 -0.000 0.000 0.278 124 L C -1.197 175.763 176.870 0.151 0.000 1.022 124 L CA -0.773 54.148 54.840 0.135 0.000 0.854 124 L CB 0.052 42.153 42.059 0.069 0.000 1.226 124 L HN 0.505 nan 8.230 nan 0.000 0.429 125 I N 4.254 124.933 120.570 0.182 0.000 2.307 125 I HA 0.257 4.427 4.170 -0.000 0.000 0.287 125 I C -0.151 176.046 176.117 0.134 0.000 1.054 125 I CA -0.557 60.833 61.300 0.149 0.000 1.218 125 I CB 0.939 39.023 38.000 0.140 0.000 1.398 125 I HN 0.502 nan 8.210 nan 0.000 0.475 126 D N 6.468 126.933 120.400 0.108 0.000 2.345 126 D HA 0.033 4.673 4.640 -0.000 0.000 0.247 126 D C 0.457 176.815 176.300 0.096 0.000 1.108 126 D CA 0.436 54.499 54.000 0.105 0.000 0.894 126 D CB 0.768 41.615 40.800 0.079 0.000 1.203 126 D HN 0.358 nan 8.370 nan 0.000 0.430 127 E N 1.708 121.985 120.200 0.129 0.000 2.228 127 E HA -0.175 4.174 4.350 -0.000 0.000 0.213 127 E C 0.989 177.603 176.600 0.023 0.000 1.282 127 E CA 0.261 56.724 56.400 0.105 0.000 0.707 127 E CB -1.534 28.175 29.700 0.015 0.000 1.150 127 E HN 0.375 nan 8.360 nan 0.000 0.362 128 V N 1.370 121.377 119.914 0.156 0.000 2.688 128 V HA -0.273 3.847 4.120 -0.000 0.000 0.256 128 V C 2.310 178.601 176.094 0.328 0.000 1.084 128 V CA 2.475 64.876 62.300 0.169 0.000 1.103 128 V CB -0.480 31.427 31.823 0.140 0.000 0.688 128 V HN 0.646 nan 8.190 nan 0.000 0.480 129 H N -1.577 117.658 119.070 0.275 0.000 2.559 129 H HA 0.024 4.579 4.556 -0.000 0.000 0.273 129 H C 1.538 176.946 175.328 0.134 0.000 1.000 129 H CA 0.810 56.995 56.048 0.228 0.000 1.195 129 H CB -0.343 29.480 29.762 0.102 0.000 1.368 129 H HN 0.419 nan 8.280 nan 0.000 0.592 130 M N 1.062 120.485 119.600 -0.296 0.000 2.428 130 M HA 0.229 4.709 4.480 -0.000 0.000 0.239 130 M C 0.629 176.938 176.300 0.015 0.000 1.121 130 M CA -0.295 54.894 55.300 -0.185 0.000 1.019 130 M CB -0.132 32.322 32.600 -0.244 0.000 1.485 130 M HN 0.118 nan 8.290 nan 0.000 0.484 131 L N 1.452 122.783 121.223 0.179 0.000 2.483 131 L HA 0.027 4.367 4.340 -0.000 0.000 0.275 131 L C 1.144 178.143 176.870 0.215 0.000 1.220 131 L CA -0.236 54.752 54.840 0.246 0.000 0.833 131 L CB 0.372 42.665 42.059 0.391 0.000 1.102 131 L HN 0.300 nan 8.230 nan 0.000 0.490 132 S N 2.574 118.370 115.700 0.160 0.000 2.579 132 S HA 0.134 4.604 4.470 -0.000 0.000 0.275 132 S C 1.229 175.928 174.600 0.164 0.000 1.345 132 S CA -0.639 57.635 58.200 0.124 0.000 1.031 132 S CB 1.113 64.385 63.200 0.119 0.000 0.892 132 S HN 0.553 nan 8.310 nan 0.000 0.529 133 R N 0.822 121.384 120.500 0.103 0.000 2.117 133 R HA -0.167 4.172 4.340 -0.000 0.000 0.243 133 R C 2.135 178.527 176.300 0.153 0.000 1.143 133 R CA 2.063 58.221 56.100 0.096 0.000 0.968 133 R CB -1.345 28.985 30.300 0.049 0.000 0.863 133 R HN 0.934 nan 8.270 nan 0.000 0.444 134 H N -0.101 119.012 119.070 0.071 0.000 2.357 134 H HA 0.033 4.589 4.556 -0.000 0.000 0.301 134 H C 1.529 176.893 175.328 0.060 0.000 1.082 134 H CA 1.599 57.680 56.048 0.056 0.000 1.342 134 H CB 0.406 30.189 29.762 0.035 0.000 1.389 134 H HN 0.041 nan 8.280 nan 0.000 0.511 135 S N 0.005 115.749 115.700 0.073 0.000 2.453 135 S HA -0.064 4.406 4.470 -0.000 0.000 0.231 135 S C 1.731 176.298 174.600 -0.056 0.000 1.005 135 S CA 0.381 58.575 58.200 -0.011 0.000 0.949 135 S CB -0.302 62.943 63.200 0.075 0.000 0.774 135 S HN 0.305 nan 8.310 nan 0.000 0.510 136 F N 2.726 122.624 119.950 -0.087 0.000 2.206 136 F HA 0.027 4.554 4.527 0.000 0.000 0.298 136 F C 2.175 177.899 175.800 -0.127 0.000 1.090 136 F CA 0.785 58.733 58.000 -0.087 0.000 1.323 136 F CB -0.180 38.793 39.000 -0.046 0.000 1.028 136 F HN 0.163 nan 8.300 nan 0.000 0.492 137 N N 0.315 119.025 118.700 0.017 0.000 2.142 137 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 137 N C 2.035 177.443 175.510 -0.170 0.000 1.023 137 N CA 1.311 54.320 53.050 -0.069 0.000 0.852 137 N CB -0.591 37.844 38.487 -0.086 0.000 0.998 137 N HN 0.302 nan 8.380 nan 0.000 0.424 138 A N 1.577 124.245 122.820 -0.252 0.000 1.865 138 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 138 A C 2.263 179.684 177.584 -0.270 0.000 1.191 138 A CA 1.185 53.075 52.037 -0.245 0.000 0.623 138 A CB -0.917 17.935 19.000 -0.248 0.000 0.826 138 A HN 0.256 nan 8.150 nan 0.000 0.444 139 L N -0.469 120.551 121.223 -0.339 0.000 2.013 139 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 139 L C 2.335 178.934 176.870 -0.452 0.000 1.073 139 L CA 2.225 56.771 54.840 -0.490 0.000 0.753 139 L CB -0.630 41.081 42.059 -0.580 0.000 0.890 139 L HN 0.454 nan 8.230 nan 0.000 0.432 140 L N -0.700 120.331 121.223 -0.319 0.000 2.012 140 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 140 L C 2.424 179.185 176.870 -0.182 0.000 1.073 140 L CA 1.493 56.207 54.840 -0.211 0.000 0.748 140 L CB -0.453 41.551 42.059 -0.092 0.000 0.891 140 L HN 0.235 nan 8.230 nan 0.000 0.431 141 K N -0.924 119.378 120.400 -0.164 0.000 2.148 141 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 141 K C 1.973 178.492 176.600 -0.136 0.000 1.050 141 K CA 1.679 57.893 56.287 -0.121 0.000 0.942 141 K CB -1.044 31.400 32.500 -0.094 0.000 0.724 141 K HN 0.338 nan 8.250 nan 0.000 0.446 142 T N 2.025 116.451 114.554 -0.212 0.000 2.904 142 T HA 0.044 4.394 4.350 -0.000 0.000 0.267 142 T C 1.861 176.414 174.700 -0.246 0.000 1.059 142 T CA 0.638 62.604 62.100 -0.223 0.000 1.137 142 T CB -0.056 68.599 68.868 -0.355 0.000 0.879 142 T HN 0.082 nan 8.240 nan 0.000 0.467 143 L N 0.490 121.525 121.223 -0.313 0.000 2.478 143 L HA 0.048 4.388 4.340 -0.000 0.000 0.223 143 L C 2.529 179.312 176.870 -0.145 0.000 1.140 143 L CA 0.636 55.331 54.840 -0.242 0.000 0.842 143 L CB -0.278 41.627 42.059 -0.257 0.000 0.953 143 L HN 0.157 nan 8.230 nan 0.000 0.452 144 E N 0.822 120.947 120.200 -0.125 0.000 2.015 144 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 144 E C 1.125 177.680 176.600 -0.075 0.000 0.991 144 E CA 1.025 57.376 56.400 -0.081 0.000 0.802 144 E CB 0.207 29.868 29.700 -0.065 0.000 0.759 144 E HN 0.267 nan 8.360 nan 0.000 0.447 145 E N 0.464 120.620 120.200 -0.072 0.000 2.969 145 E HA 0.190 4.540 4.350 -0.000 0.000 0.213 145 E C -2.457 174.093 176.600 -0.083 0.000 1.107 145 E CA -2.279 54.084 56.400 -0.062 0.000 1.007 145 E CB 0.539 30.227 29.700 -0.019 0.000 1.326 145 E HN -0.060 nan 8.360 nan 0.000 0.432 146 P HA -0.019 nan 4.420 nan 0.000 0.253 146 P C -2.442 174.767 177.300 -0.151 0.000 1.159 146 P CA -0.421 62.512 63.100 -0.278 0.000 0.779 146 P CB -0.013 31.163 31.700 -0.874 0.000 0.745 147 P HA -0.062 nan 4.420 nan 0.000 0.266 147 P C 1.105 178.435 177.300 0.049 0.000 1.193 147 P CA 0.232 63.405 63.100 0.121 0.000 0.770 147 P CB 0.593 32.334 31.700 0.070 0.000 0.836 148 E N 0.895 121.101 120.200 0.009 0.000 2.058 148 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 148 E C 0.196 176.681 176.600 -0.191 0.000 0.997 148 E CA 1.352 57.649 56.400 -0.173 0.000 0.801 148 E CB -0.084 29.369 29.700 -0.413 0.000 0.746 148 E HN 0.595 nan 8.360 nan 0.000 0.450 149 H N -1.330 117.900 119.070 0.266 0.000 2.472 149 H HA 0.276 4.832 4.556 -0.000 0.000 0.287 149 H C -1.074 174.470 175.328 0.360 0.000 1.112 149 H CA -0.643 55.628 56.048 0.372 0.000 1.021 149 H CB 0.790 30.669 29.762 0.194 0.000 1.635 149 H HN -0.135 nan 8.280 nan 0.000 0.559 150 V N 1.425 121.502 119.914 0.273 0.000 2.555 150 V HA 0.369 4.489 4.120 -0.000 0.000 0.302 150 V C -0.227 175.866 176.094 -0.001 0.000 1.038 150 V CA -0.966 61.389 62.300 0.092 0.000 0.887 150 V CB 2.132 33.938 31.823 -0.028 0.000 0.991 150 V HN 0.204 nan 8.190 nan 0.000 0.434 151 K N 3.367 123.680 120.400 -0.145 0.000 2.422 151 K HA 0.609 4.929 4.320 -0.000 0.000 0.251 151 K C -1.594 174.855 176.600 -0.251 0.000 0.933 151 K CA -0.378 55.866 56.287 -0.072 0.000 0.798 151 K CB 2.613 35.094 32.500 -0.032 0.000 1.238 151 K HN 0.481 nan 8.250 nan 0.000 0.428 152 F N 2.721 122.794 119.950 0.206 0.000 2.375 152 F HA 0.382 4.908 4.527 -0.000 0.000 0.361 152 F C 0.238 176.175 175.800 0.229 0.000 1.117 152 F CA -0.754 57.358 58.000 0.187 0.000 1.037 152 F CB 0.928 39.974 39.000 0.076 0.000 1.192 152 F HN 0.083 nan 8.300 nan 0.000 0.452 153 L N 5.791 127.212 121.223 0.330 0.000 2.264 153 L HA 0.481 4.821 4.340 -0.000 0.000 0.287 153 L C -0.622 176.443 176.870 0.324 0.000 1.039 153 L CA -0.448 54.599 54.840 0.346 0.000 0.829 153 L CB 0.640 42.852 42.059 0.255 0.000 1.211 153 L HN 0.494 nan 8.230 nan 0.000 0.427 154 L N 3.287 124.700 121.223 0.316 0.000 2.309 154 L HA 0.847 5.187 4.340 -0.000 0.000 0.282 154 L C 0.144 177.195 176.870 0.302 0.000 1.036 154 L CA -0.462 54.528 54.840 0.249 0.000 0.806 154 L CB 1.730 43.885 42.059 0.160 0.000 1.220 154 L HN 0.646 nan 8.230 nan 0.000 0.429 155 A N 1.643 124.618 122.820 0.258 0.000 2.386 155 A HA 0.839 5.159 4.320 -0.000 0.000 0.311 155 A C -0.596 177.127 177.584 0.233 0.000 1.068 155 A CA -0.503 51.692 52.037 0.262 0.000 0.743 155 A CB 2.117 21.244 19.000 0.211 0.000 1.258 155 A HN 0.604 nan 8.150 nan 0.000 0.429 156 T N -0.268 114.421 114.554 0.226 0.000 2.942 156 T HA 0.477 4.827 4.350 -0.000 0.000 0.327 156 T C 0.744 175.538 174.700 0.156 0.000 1.360 156 T CA 0.383 62.631 62.100 0.247 0.000 1.055 156 T CB 1.138 70.163 68.868 0.262 0.000 1.261 156 T HN 1.077 nan 8.240 nan 0.000 0.485 157 T N 0.228 114.865 114.554 0.137 0.000 3.067 157 T HA 0.247 4.597 4.350 -0.000 0.000 0.257 157 T C 0.302 174.972 174.700 -0.050 0.000 1.105 157 T CA 0.322 62.461 62.100 0.064 0.000 1.104 157 T CB -0.028 68.897 68.868 0.095 0.000 0.925 157 T HN 0.487 nan 8.240 nan 0.000 0.498 158 D N 1.309 121.567 120.400 -0.236 0.000 2.364 158 D HA 0.378 5.018 4.640 -0.000 0.000 0.251 158 D C -2.230 173.930 176.300 -0.233 0.000 1.282 158 D CA -2.214 51.615 54.000 -0.284 0.000 0.927 158 D CB 1.681 42.225 40.800 -0.425 0.000 1.267 158 D HN -0.133 nan 8.370 nan 0.000 0.531 159 P HA -0.182 nan 4.420 nan 0.000 0.215 159 P C 1.030 178.327 177.300 -0.005 0.000 1.153 159 P CA 1.206 64.311 63.100 0.008 0.000 0.853 159 P CB 0.304 32.044 31.700 0.067 0.000 0.788 160 Q N -0.628 119.157 119.800 -0.024 0.000 2.449 160 Q HA -0.178 4.162 4.340 -0.000 0.000 0.214 160 Q C 1.758 177.737 176.000 -0.034 0.000 0.986 160 Q CA 1.327 57.115 55.803 -0.024 0.000 0.893 160 Q CB -0.650 28.070 28.738 -0.029 0.000 0.940 160 Q HN 0.174 nan 8.270 nan 0.000 0.477 161 K N -0.326 120.042 120.400 -0.054 0.000 2.361 161 K HA 0.160 4.480 4.320 -0.000 0.000 0.196 161 K C -0.159 176.423 176.600 -0.029 0.000 1.039 161 K CA 0.154 56.415 56.287 -0.042 0.000 1.001 161 K CB 0.367 32.844 32.500 -0.038 0.000 0.795 161 K HN 0.149 nan 8.250 nan 0.000 0.495 162 L N 2.385 123.622 121.223 0.023 0.000 2.380 162 L HA 0.230 4.570 4.340 -0.000 0.000 0.273 162 L C -2.124 174.768 176.870 0.037 0.000 1.138 162 L CA -2.111 52.774 54.840 0.075 0.000 0.832 162 L CB 0.495 42.654 42.059 0.166 0.000 1.124 162 L HN -0.088 nan 8.230 nan 0.000 0.454 163 P HA -0.001 nan 4.420 nan 0.000 0.271 163 P C 0.928 178.257 177.300 0.048 0.000 1.216 163 P CA -0.476 62.639 63.100 0.026 0.000 0.771 163 P CB 0.808 32.530 31.700 0.036 0.000 0.864 164 V N 1.222 121.149 119.914 0.022 0.000 2.546 164 V HA -0.290 3.830 4.120 -0.000 0.000 0.254 164 V C 1.906 178.011 176.094 0.017 0.000 1.076 164 V CA 2.505 64.814 62.300 0.016 0.000 1.087 164 V CB -2.536 29.289 31.823 0.004 0.000 0.674 164 V HN 0.663 nan 8.190 nan 0.000 0.470 165 T N -1.597 112.972 114.554 0.024 0.000 2.788 165 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 165 T C 1.965 176.674 174.700 0.015 0.000 1.044 165 T CA 1.714 63.825 62.100 0.017 0.000 1.139 165 T CB -0.380 68.501 68.868 0.021 0.000 0.867 165 T HN 0.422 nan 8.240 nan 0.000 0.454 166 I N 0.513 121.112 120.570 0.049 0.000 2.703 166 I HA 0.192 4.362 4.170 -0.000 0.000 0.259 166 I C 2.087 178.209 176.117 0.008 0.000 1.151 166 I CA 0.481 61.796 61.300 0.025 0.000 1.470 166 I CB -0.564 37.494 38.000 0.098 0.000 1.112 166 I HN 0.295 nan 8.210 nan 0.000 0.437 167 L N 0.953 122.192 121.223 0.027 0.000 1.994 167 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 167 L C 2.566 179.419 176.870 -0.028 0.000 1.071 167 L CA 1.843 56.684 54.840 0.003 0.000 0.745 167 L CB -0.696 41.372 42.059 0.015 0.000 0.892 167 L HN 0.319 nan 8.230 nan 0.000 0.431 168 S N -0.616 115.071 115.700 -0.022 0.000 2.595 168 S HA -0.087 4.383 4.470 -0.000 0.000 0.235 168 S C 1.560 176.137 174.600 -0.039 0.000 0.974 168 S CA 0.476 58.657 58.200 -0.032 0.000 0.942 168 S CB -0.291 62.897 63.200 -0.021 0.000 0.766 168 S HN 0.409 nan 8.310 nan 0.000 0.536 169 R N -0.427 120.048 120.500 -0.043 0.000 2.546 169 R HA 0.364 4.703 4.340 -0.000 0.000 0.320 169 R C -0.775 175.489 176.300 -0.060 0.000 1.021 169 R CA -0.209 55.867 56.100 -0.040 0.000 1.088 169 R CB 0.370 30.646 30.300 -0.040 0.000 1.278 169 R HN 0.362 nan 8.270 nan 0.000 0.557 170 C N 0.760 120.003 119.300 -0.095 0.000 2.707 170 C HA 0.417 4.877 4.460 -0.000 0.000 0.313 170 C C -0.453 174.391 174.990 -0.243 0.000 1.209 170 C CA -1.178 57.750 59.018 -0.150 0.000 1.635 170 C CB 1.582 29.249 27.740 -0.122 0.000 2.206 170 C HN 0.274 nan 8.230 nan 0.000 0.485 171 L N 3.076 124.072 121.223 -0.378 0.000 2.261 171 L HA 0.368 4.708 4.340 -0.000 0.000 0.289 171 L C -0.067 176.457 176.870 -0.576 0.000 1.059 171 L CA 0.646 55.166 54.840 -0.534 0.000 0.816 171 L CB 0.181 41.775 42.059 -0.776 0.000 1.191 171 L HN 0.697 nan 8.230 nan 0.000 0.431 172 Q N 4.681 124.137 119.800 -0.573 0.000 2.256 172 Q HA 0.420 4.760 4.340 -0.000 0.000 0.254 172 Q C -1.438 174.037 176.000 -0.875 0.000 0.916 172 Q CA -0.096 55.349 55.803 -0.596 0.000 0.932 172 Q CB 1.482 29.969 28.738 -0.417 0.000 1.207 172 Q HN 0.525 nan 8.270 nan 0.000 0.426 173 F N 1.728 121.360 119.950 -0.530 0.000 2.477 173 F HA 0.257 4.783 4.527 -0.000 0.000 0.335 173 F C -0.105 175.495 175.800 -0.332 0.000 1.130 173 F CA -0.763 57.020 58.000 -0.363 0.000 0.948 173 F CB 1.297 40.154 39.000 -0.239 0.000 1.154 173 F HN 0.454 nan 8.300 nan 0.000 0.439 174 H N 5.390 124.622 119.070 0.270 0.000 2.640 174 H HA 0.322 4.878 4.556 -0.000 0.000 0.297 174 H C -0.144 175.378 175.328 0.322 0.000 1.073 174 H CA -0.379 55.814 56.048 0.242 0.000 1.305 174 H CB 1.134 30.999 29.762 0.172 0.000 1.404 174 H HN 0.361 nan 8.280 nan 0.000 0.459 175 L N 2.968 124.379 121.223 0.314 0.000 2.371 175 L HA 0.249 4.589 4.340 -0.000 0.000 0.272 175 L C 0.628 177.631 176.870 0.221 0.000 1.124 175 L CA -0.300 54.695 54.840 0.259 0.000 0.816 175 L CB 0.973 43.139 42.059 0.178 0.000 1.129 175 L HN 0.406 nan 8.230 nan 0.000 0.448 176 K N 1.401 121.923 120.400 0.203 0.000 2.130 176 K HA 0.529 4.849 4.320 -0.000 0.000 0.268 176 K C -0.128 176.527 176.600 0.093 0.000 0.983 176 K CA -0.530 55.836 56.287 0.131 0.000 0.893 176 K CB 1.779 34.345 32.500 0.111 0.000 1.066 176 K HN 0.710 nan 8.250 nan 0.000 0.450 177 A N 3.122 125.983 122.820 0.069 0.000 2.483 177 A HA 0.147 4.467 4.320 -0.000 0.000 0.238 177 A C -0.232 177.380 177.584 0.045 0.000 1.070 177 A CA -0.276 51.792 52.037 0.052 0.000 0.770 177 A CB 0.044 19.068 19.000 0.040 0.000 1.008 177 A HN 0.453 nan 8.150 nan 0.000 0.497 178 L N 1.975 123.222 121.223 0.039 0.000 2.395 178 L HA 0.229 4.569 4.340 -0.000 0.000 0.269 178 L C 0.575 177.460 176.870 0.026 0.000 1.133 178 L CA -0.069 54.792 54.840 0.034 0.000 0.812 178 L CB 0.317 42.395 42.059 0.031 0.000 1.125 178 L HN 0.653 nan 8.230 nan 0.000 0.452 179 D N 0.837 121.251 120.400 0.023 0.000 2.399 179 D HA 0.030 4.670 4.640 -0.000 0.000 0.241 179 D C 1.345 177.655 176.300 0.017 0.000 1.133 179 D CA -0.101 53.910 54.000 0.017 0.000 0.890 179 D CB 1.687 42.494 40.800 0.012 0.000 1.201 179 D HN 0.225 nan 8.370 nan 0.000 0.432 180 V N 2.547 122.469 119.914 0.013 0.000 2.332 180 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 180 V C 2.263 178.367 176.094 0.018 0.000 1.055 180 V CA 1.533 63.840 62.300 0.013 0.000 1.038 180 V CB -0.249 31.580 31.823 0.010 0.000 0.651 180 V HN 0.517 nan 8.190 nan 0.000 0.450 181 E N -0.234 119.977 120.200 0.018 0.000 2.106 181 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 181 E C 2.344 178.971 176.600 0.046 0.000 0.984 181 E CA 1.042 57.457 56.400 0.025 0.000 0.806 181 E CB -0.187 29.516 29.700 0.005 0.000 0.750 181 E HN 0.691 nan 8.360 nan 0.000 0.458 182 Q N -0.008 119.813 119.800 0.035 0.000 2.084 182 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 182 Q C 2.369 178.406 176.000 0.061 0.000 0.978 182 Q CA 1.102 56.936 55.803 0.052 0.000 0.844 182 Q CB -0.067 28.692 28.738 0.036 0.000 0.898 182 Q HN 0.319 nan 8.270 nan 0.000 0.426 183 I N 0.105 120.695 120.570 0.034 0.000 2.202 183 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 183 I C 2.662 178.780 176.117 0.001 0.000 1.091 183 I CA 0.927 62.234 61.300 0.012 0.000 1.368 183 I CB -0.360 37.642 38.000 0.004 0.000 1.058 183 I HN 0.167 nan 8.210 nan 0.000 0.410 184 R N 0.270 120.781 120.500 0.018 0.000 2.083 184 R HA -0.254 4.086 4.340 -0.000 0.000 0.237 184 R C 2.572 178.884 176.300 0.020 0.000 1.137 184 R CA 1.877 57.983 56.100 0.010 0.000 0.951 184 R CB -0.587 29.730 30.300 0.028 0.000 0.851 184 R HN 0.490 nan 8.270 nan 0.000 0.434 185 H N -0.168 118.882 119.070 -0.033 0.000 2.319 185 H HA -0.200 4.356 4.556 -0.000 0.000 0.299 185 H C 2.024 177.329 175.328 -0.039 0.000 1.092 185 H CA 2.221 58.251 56.048 -0.030 0.000 1.302 185 H CB 0.196 29.943 29.762 -0.025 0.000 1.373 185 H HN 0.232 nan 8.280 nan 0.000 0.497 186 Q N 0.811 120.533 119.800 -0.131 0.000 2.124 186 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 186 Q C 2.656 178.516 176.000 -0.234 0.000 0.977 186 Q CA 1.301 56.989 55.803 -0.191 0.000 0.850 186 Q CB -0.260 28.424 28.738 -0.090 0.000 0.901 186 Q HN 0.548 nan 8.270 nan 0.000 0.429 187 L N 0.010 121.112 121.223 -0.202 0.000 2.027 187 L HA -0.148 4.192 4.340 -0.000 0.000 0.206 187 L C 2.598 179.259 176.870 -0.349 0.000 1.074 187 L CA 1.450 56.136 54.840 -0.257 0.000 0.745 187 L CB -0.609 41.343 42.059 -0.178 0.000 0.898 187 L HN 0.347 nan 8.230 nan 0.000 0.433 188 E N -0.290 119.736 120.200 -0.290 0.000 2.058 188 E HA -0.290 4.060 4.350 -0.000 0.000 0.194 188 E C 2.121 178.515 176.600 -0.343 0.000 0.997 188 E CA 1.456 57.662 56.400 -0.323 0.000 0.801 188 E CB -0.220 29.406 29.700 -0.123 0.000 0.746 188 E HN 0.528 nan 8.360 nan 0.000 0.450 189 H N 0.628 119.443 119.070 -0.425 0.000 2.319 189 H HA -0.123 4.433 4.556 -0.000 0.000 0.299 189 H C 2.291 177.332 175.328 -0.478 0.000 1.092 189 H CA 1.722 57.518 56.048 -0.420 0.000 1.302 189 H CB -0.206 29.259 29.762 -0.495 0.000 1.373 189 H HN 0.162 nan 8.280 nan 0.000 0.497 190 I N 0.725 120.804 120.570 -0.819 0.000 2.202 190 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 190 I C 2.772 178.437 176.117 -0.753 0.000 1.091 190 I CA 0.753 61.338 61.300 -1.191 0.000 1.368 190 I CB -0.212 37.039 38.000 -1.248 0.000 1.058 190 I HN 0.234 nan 8.210 nan 0.000 0.410 191 L N 0.405 121.290 121.223 -0.562 0.000 2.083 191 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 191 L C 2.294 178.994 176.870 -0.282 0.000 1.083 191 L CA 1.139 55.737 54.840 -0.403 0.000 0.752 191 L CB -0.772 40.942 42.059 -0.576 0.000 0.899 191 L HN 0.341 nan 8.230 nan 0.000 0.433 192 N N 0.191 118.699 118.700 -0.320 0.000 2.084 192 N HA -0.194 4.546 4.740 -0.000 0.000 0.190 192 N C 1.830 177.123 175.510 -0.362 0.000 1.030 192 N CA 1.207 54.130 53.050 -0.211 0.000 0.849 192 N CB -0.165 38.223 38.487 -0.165 0.000 1.012 192 N HN 0.213 nan 8.380 nan 0.000 0.423 193 E N 0.856 120.820 120.200 -0.393 0.000 2.265 193 E HA -0.071 4.279 4.350 -0.000 0.000 0.196 193 E C 1.226 177.727 176.600 -0.165 0.000 0.996 193 E CA 0.689 56.926 56.400 -0.272 0.000 0.832 193 E CB 0.065 29.712 29.700 -0.089 0.000 0.756 193 E HN 0.302 nan 8.360 nan 0.000 0.491 194 E N -0.540 119.591 120.200 -0.116 0.000 2.442 194 E HA -0.036 4.314 4.350 -0.000 0.000 0.195 194 E C -0.194 176.445 176.600 0.065 0.000 1.030 194 E CA 0.212 56.630 56.400 0.030 0.000 0.869 194 E CB 0.198 29.931 29.700 0.054 0.000 0.857 194 E HN 0.318 nan 8.360 nan 0.000 0.505 195 H N -0.514 118.571 119.070 0.025 0.000 2.826 195 H HA -0.157 4.398 4.556 -0.000 0.000 0.306 195 H C -0.356 174.997 175.328 0.041 0.000 1.235 195 H CA 0.625 56.693 56.048 0.033 0.000 1.150 195 H CB -2.126 27.653 29.762 0.028 0.000 1.409 195 H HN 0.178 nan 8.280 nan 0.000 0.420 196 I N 0.565 121.211 120.570 0.127 0.000 2.328 196 I HA 0.401 4.571 4.170 -0.000 0.000 0.287 196 I C 1.111 177.344 176.117 0.193 0.000 1.012 196 I CA -0.394 60.974 61.300 0.114 0.000 1.195 196 I CB 1.468 39.500 38.000 0.055 0.000 1.350 196 I HN 0.306 nan 8.210 nan 0.000 0.464 197 A N 7.452 130.352 122.820 0.133 0.000 2.520 197 A HA 0.300 4.620 4.320 -0.000 0.000 0.235 197 A C -0.138 177.530 177.584 0.140 0.000 1.065 197 A CA 0.431 52.515 52.037 0.078 0.000 0.764 197 A CB -0.008 18.998 19.000 0.010 0.000 1.002 197 A HN 0.889 nan 8.150 nan 0.000 0.502 198 H N -0.401 118.663 119.070 -0.011 0.000 3.042 198 H HA 0.544 5.099 4.556 -0.000 0.000 0.346 198 H C -1.483 173.837 175.328 -0.012 0.000 1.294 198 H CA -0.862 55.176 56.048 -0.017 0.000 1.141 198 H CB 0.661 30.403 29.762 -0.032 0.000 1.872 198 H HN 0.645 nan 8.280 nan 0.000 0.541 199 E N 1.481 121.711 120.200 0.051 0.000 2.191 199 E HA 0.226 4.576 4.350 -0.000 0.000 0.274 199 E C -1.891 174.748 176.600 0.065 0.000 0.948 199 E CA -2.064 54.340 56.400 0.007 0.000 0.802 199 E CB 2.272 31.975 29.700 0.005 0.000 1.137 199 E HN 0.312 nan 8.360 nan 0.000 0.397 200 P HA -0.234 nan 4.420 nan 0.000 0.214 200 P C 1.263 178.590 177.300 0.045 0.000 1.169 200 P CA 1.315 64.449 63.100 0.057 0.000 0.908 200 P CB 0.228 31.946 31.700 0.030 0.000 0.791 201 R N 0.152 120.669 120.500 0.028 0.000 2.105 201 R HA -0.090 4.250 4.340 -0.000 0.000 0.239 201 R C 2.039 178.352 176.300 0.023 0.000 1.135 201 R CA 1.943 58.056 56.100 0.021 0.000 0.967 201 R CB -1.544 28.765 30.300 0.014 0.000 0.861 201 R HN 0.079 nan 8.270 nan 0.000 0.442 202 A N 0.321 123.158 122.820 0.029 0.000 1.940 202 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 202 A C 2.172 179.768 177.584 0.020 0.000 1.176 202 A CA 1.549 53.602 52.037 0.027 0.000 0.631 202 A CB -0.520 18.502 19.000 0.037 0.000 0.814 202 A HN 0.373 nan 8.150 nan 0.000 0.446 203 L N -1.238 120.001 121.223 0.027 0.000 2.240 203 L HA -0.161 4.178 4.340 -0.000 0.000 0.211 203 L C 2.725 179.596 176.870 0.003 0.000 1.106 203 L CA 0.979 55.821 54.840 0.003 0.000 0.793 203 L CB -0.584 41.475 42.059 0.000 0.000 0.927 203 L HN 0.475 nan 8.230 nan 0.000 0.446 204 Q N 0.291 120.099 119.800 0.013 0.000 2.079 204 Q HA -0.149 4.191 4.340 -0.000 0.000 0.200 204 Q C 2.370 178.374 176.000 0.007 0.000 0.974 204 Q CA 1.249 57.059 55.803 0.011 0.000 0.840 204 Q CB -0.145 28.601 28.738 0.014 0.000 0.898 204 Q HN 0.476 nan 8.270 nan 0.000 0.430 205 L N 0.328 121.555 121.223 0.007 0.000 2.046 205 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 205 L C 2.320 179.191 176.870 0.002 0.000 1.077 205 L CA 1.046 55.889 54.840 0.006 0.000 0.747 205 L CB -0.464 41.599 42.059 0.007 0.000 0.896 205 L HN 0.249 nan 8.230 nan 0.000 0.432 206 L N -0.492 120.730 121.223 -0.002 0.000 2.056 206 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 206 L C 2.895 179.760 176.870 -0.008 0.000 1.078 206 L CA 1.106 55.941 54.840 -0.008 0.000 0.749 206 L CB -0.724 41.324 42.059 -0.019 0.000 0.901 206 L HN 0.233 nan 8.230 nan 0.000 0.433 207 A N -0.461 122.355 122.820 -0.008 0.000 1.933 207 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 207 A C 2.444 180.029 177.584 0.002 0.000 1.175 207 A CA 1.303 53.338 52.037 -0.004 0.000 0.628 207 A CB -0.415 18.584 19.000 -0.000 0.000 0.814 207 A HN 0.201 nan 8.150 nan 0.000 0.444 208 R N -0.357 120.145 120.500 0.004 0.000 2.062 208 R HA -0.024 4.316 4.340 -0.000 0.000 0.231 208 R C 2.384 178.687 176.300 0.006 0.000 1.136 208 R CA 1.586 57.689 56.100 0.006 0.000 0.948 208 R CB -1.063 29.241 30.300 0.006 0.000 0.845 208 R HN 0.463 nan 8.270 nan 0.000 0.430 209 A N 0.546 123.368 122.820 0.005 0.000 2.070 209 A HA -0.034 4.286 4.320 -0.000 0.000 0.220 209 A C 2.191 179.778 177.584 0.006 0.000 1.159 209 A CA 1.526 53.567 52.037 0.005 0.000 0.656 209 A CB -0.423 18.579 19.000 0.004 0.000 0.800 209 A HN 0.403 nan 8.150 nan 0.000 0.453 210 A N -0.586 122.237 122.820 0.005 0.000 2.070 210 A HA 0.011 4.330 4.320 -0.000 0.000 0.220 210 A C 0.848 178.438 177.584 0.011 0.000 1.159 210 A CA 1.091 53.132 52.037 0.006 0.000 0.656 210 A CB -0.467 18.535 19.000 0.003 0.000 0.800 210 A HN 0.641 nan 8.150 nan 0.000 0.453 211 E N -2.668 117.539 120.200 0.011 0.000 2.252 211 E HA -0.230 4.120 4.350 -0.000 0.000 0.218 211 E C 0.842 177.453 176.600 0.017 0.000 1.253 211 E CA 0.331 56.739 56.400 0.014 0.000 0.705 211 E CB -2.103 27.605 29.700 0.014 0.000 1.172 211 E HN 1.509 nan 8.360 nan 0.000 0.369 212 G N -0.166 108.645 108.800 0.017 0.000 2.234 212 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.260 212 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.260 212 G C 0.283 175.198 174.900 0.025 0.000 0.987 212 G CA 0.470 45.583 45.100 0.022 0.000 0.625 212 G HN 0.746 nan 8.290 nan 0.000 0.532 213 S N 0.199 115.912 115.700 0.022 0.000 2.410 213 S HA 0.547 5.016 4.470 -0.000 0.000 0.304 213 S C 1.251 175.862 174.600 0.017 0.000 1.095 213 S CA -0.144 58.070 58.200 0.023 0.000 1.089 213 S CB 1.008 64.223 63.200 0.024 0.000 0.968 213 S HN 0.789 nan 8.310 nan 0.000 0.480 214 L N 5.731 126.964 121.223 0.018 0.000 2.376 214 L HA 0.204 4.544 4.340 -0.000 0.000 0.219 214 L C 2.377 179.253 176.870 0.010 0.000 1.133 214 L CA 1.367 56.213 54.840 0.010 0.000 0.816 214 L CB -0.675 41.392 42.059 0.013 0.000 0.933 214 L HN 0.628 nan 8.230 nan 0.000 0.449 215 R N 0.036 120.547 120.500 0.018 0.000 2.057 215 R HA -0.098 4.242 4.340 -0.000 0.000 0.229 215 R C 1.643 177.953 176.300 0.016 0.000 1.136 215 R CA 1.648 57.761 56.100 0.021 0.000 0.952 215 R CB -0.544 29.771 30.300 0.025 0.000 0.848 215 R HN 0.376 nan 8.270 nan 0.000 0.430 216 D N 0.448 120.857 120.400 0.015 0.000 2.218 216 D HA -0.091 4.549 4.640 -0.000 0.000 0.204 216 D C 1.646 177.948 176.300 0.004 0.000 0.976 216 D CA 1.256 55.263 54.000 0.012 0.000 0.853 216 D CB -0.116 40.692 40.800 0.014 0.000 0.939 216 D HN 0.283 nan 8.370 nan 0.000 0.481 217 A N 0.699 123.518 122.820 -0.001 0.000 1.898 217 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 217 A C 2.351 179.921 177.584 -0.024 0.000 1.181 217 A CA 0.782 52.811 52.037 -0.014 0.000 0.620 217 A CB -0.668 18.321 19.000 -0.019 0.000 0.819 217 A HN 0.192 nan 8.150 nan 0.000 0.442 218 L N -0.772 120.439 121.223 -0.020 0.000 2.156 218 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 218 L C 2.885 179.752 176.870 -0.006 0.000 1.095 218 L CA 1.330 56.156 54.840 -0.023 0.000 0.770 218 L CB -0.309 41.748 42.059 -0.003 0.000 0.914 218 L HN 0.518 nan 8.230 nan 0.000 0.439 219 S N 0.163 115.865 115.700 0.004 0.000 2.371 219 S HA -0.081 4.388 4.470 -0.000 0.000 0.224 219 S C 1.999 176.601 174.600 0.004 0.000 1.029 219 S CA 0.827 59.032 58.200 0.009 0.000 0.978 219 S CB -0.108 63.100 63.200 0.013 0.000 0.833 219 S HN 0.308 nan 8.310 nan 0.000 0.466 220 L N 0.888 122.110 121.223 -0.001 0.000 2.131 220 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 220 L C 2.733 179.599 176.870 -0.008 0.000 1.092 220 L CA 1.490 56.328 54.840 -0.002 0.000 0.759 220 L CB -0.932 41.125 42.059 -0.003 0.000 0.903 220 L HN 0.351 nan 8.230 nan 0.000 0.435 221 T N -1.444 113.099 114.554 -0.018 0.000 2.812 221 T HA -0.172 4.177 4.350 -0.000 0.000 0.264 221 T C 1.565 176.255 174.700 -0.016 0.000 1.042 221 T CA 1.112 63.194 62.100 -0.029 0.000 1.140 221 T CB -0.185 68.647 68.868 -0.060 0.000 0.870 221 T HN 0.286 nan 8.240 nan 0.000 0.445 222 D N 0.913 121.308 120.400 -0.007 0.000 2.123 222 D HA -0.127 4.513 4.640 -0.000 0.000 0.196 222 D C 2.195 178.499 176.300 0.007 0.000 0.992 222 D CA 1.165 55.168 54.000 0.006 0.000 0.833 222 D CB -0.146 40.663 40.800 0.016 0.000 0.954 222 D HN 0.463 nan 8.370 nan 0.000 0.455 223 Q N 0.002 119.805 119.800 0.006 0.000 2.167 223 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 223 Q C 1.961 177.964 176.000 0.006 0.000 0.970 223 Q CA 1.321 57.128 55.803 0.007 0.000 0.855 223 Q CB 0.048 28.790 28.738 0.007 0.000 0.911 223 Q HN 0.188 nan 8.270 nan 0.000 0.438 224 A N 0.862 123.684 122.820 0.003 0.000 1.855 224 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 224 A C 1.979 179.568 177.584 0.008 0.000 1.191 224 A CA 1.248 53.288 52.037 0.004 0.000 0.613 224 A CB -0.691 18.309 19.000 0.001 0.000 0.829 224 A HN 0.467 nan 8.150 nan 0.000 0.442 225 I N -0.105 120.469 120.570 0.006 0.000 2.194 225 I HA -0.343 3.827 4.170 -0.000 0.000 0.246 225 I C 2.922 179.048 176.117 0.014 0.000 1.093 225 I CA 1.122 62.429 61.300 0.012 0.000 1.355 225 I CB -0.526 37.481 38.000 0.012 0.000 1.046 225 I HN 0.409 nan 8.210 nan 0.000 0.413 226 A N 1.213 124.040 122.820 0.013 0.000 1.821 226 A HA -0.241 4.079 4.320 -0.000 0.000 0.215 226 A C 2.468 180.058 177.584 0.011 0.000 1.216 226 A CA 2.345 54.389 52.037 0.013 0.000 0.615 226 A CB -1.278 17.729 19.000 0.012 0.000 0.862 226 A HN 0.490 nan 8.150 nan 0.000 0.450 227 S N -0.490 115.216 115.700 0.010 0.000 2.488 227 S HA 0.025 4.495 4.470 -0.000 0.000 0.246 227 S C 1.327 175.933 174.600 0.009 0.000 0.992 227 S CA 1.234 59.440 58.200 0.009 0.000 0.963 227 S CB -0.793 62.412 63.200 0.008 0.000 0.754 227 S HN 1.016 nan 8.310 nan 0.000 0.519 228 G N 0.478 109.285 108.800 0.011 0.000 3.702 228 G HA2 0.303 4.263 3.960 -0.000 0.000 0.288 228 G HA3 0.303 4.263 3.960 -0.000 0.000 0.288 228 G C -0.070 174.838 174.900 0.013 0.000 1.193 228 G CA -0.096 45.011 45.100 0.012 0.000 0.952 228 G HN 0.385 nan 8.290 nan 0.000 0.544 229 D N -0.093 120.315 120.400 0.012 0.000 2.706 229 D HA -0.165 4.475 4.640 -0.000 0.000 0.230 229 D C 1.686 177.995 176.300 0.015 0.000 1.184 229 D CA 1.859 55.866 54.000 0.012 0.000 0.628 229 D CB -1.169 39.637 40.800 0.009 0.000 1.019 229 D HN 0.965 nan 8.370 nan 0.000 0.415 230 G N -0.856 107.955 108.800 0.018 0.000 2.234 230 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.235 230 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.235 230 G C 0.222 175.140 174.900 0.029 0.000 0.997 230 G CA 0.371 45.485 45.100 0.023 0.000 0.623 230 G HN 0.586 nan 8.290 nan 0.000 0.514 231 Q N -0.501 119.314 119.800 0.026 0.000 2.301 231 Q HA 0.650 4.990 4.340 -0.000 0.000 0.267 231 Q C -0.514 175.507 176.000 0.035 0.000 1.035 231 Q CA -0.864 54.959 55.803 0.033 0.000 0.856 231 Q CB 2.982 31.734 28.738 0.023 0.000 1.337 231 Q HN 0.141 nan 8.270 nan 0.000 0.450 232 V N 2.421 122.367 119.914 0.054 0.000 2.192 232 V HA 0.144 4.264 4.120 -0.000 0.000 0.264 232 V C -0.215 175.911 176.094 0.053 0.000 1.155 232 V CA -0.311 62.020 62.300 0.050 0.000 1.005 232 V CB 0.034 31.892 31.823 0.058 0.000 1.201 232 V HN 0.781 nan 8.190 nan 0.000 0.468 233 S N 1.698 117.416 115.700 0.031 0.000 2.616 233 S HA 0.292 4.762 4.470 -0.000 0.000 0.277 233 S C 1.259 175.870 174.600 0.019 0.000 1.234 233 S CA -0.274 57.939 58.200 0.022 0.000 1.028 233 S CB 1.579 64.787 63.200 0.013 0.000 0.988 233 S HN 0.480 nan 8.310 nan 0.000 0.522 234 T N 1.325 115.888 114.554 0.015 0.000 2.746 234 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 234 T C 1.862 176.568 174.700 0.010 0.000 1.039 234 T CA 1.894 64.001 62.100 0.013 0.000 1.142 234 T CB -0.474 68.400 68.868 0.010 0.000 0.866 234 T HN 0.809 nan 8.240 nan 0.000 0.444 235 Q N 1.044 120.849 119.800 0.008 0.000 1.993 235 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 235 Q C 2.499 178.503 176.000 0.007 0.000 0.984 235 Q CA 1.672 57.479 55.803 0.006 0.000 0.837 235 Q CB -0.414 28.327 28.738 0.005 0.000 0.902 235 Q HN 0.496 nan 8.270 nan 0.000 0.423 236 A N 0.016 122.841 122.820 0.008 0.000 2.024 236 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 236 A C 2.123 179.712 177.584 0.008 0.000 1.164 236 A CA 1.491 53.533 52.037 0.008 0.000 0.643 236 A CB -0.429 18.577 19.000 0.010 0.000 0.806 236 A HN 0.343 nan 8.150 nan 0.000 0.451 237 V N -0.792 119.128 119.914 0.009 0.000 2.446 237 V HA -0.126 3.994 4.120 -0.000 0.000 0.244 237 V C 2.703 178.801 176.094 0.007 0.000 1.039 237 V CA 1.979 64.284 62.300 0.008 0.000 1.045 237 V CB -0.441 31.388 31.823 0.009 0.000 0.681 237 V HN 0.549 nan 8.190 nan 0.000 0.459 238 S N 0.904 116.609 115.700 0.007 0.000 2.368 238 S HA -0.175 4.294 4.470 -0.000 0.000 0.225 238 S C 2.134 176.737 174.600 0.006 0.000 1.030 238 S CA 1.488 59.692 58.200 0.006 0.000 0.999 238 S CB -0.462 62.742 63.200 0.006 0.000 0.844 238 S HN 0.632 nan 8.310 nan 0.000 0.459 239 A N 0.936 123.759 122.820 0.006 0.000 2.066 239 A HA 0.120 4.440 4.320 -0.000 0.000 0.218 239 A C 1.981 179.569 177.584 0.006 0.000 1.157 239 A CA 0.961 53.002 52.037 0.006 0.000 0.670 239 A CB -0.433 18.571 19.000 0.005 0.000 0.804 239 A HN 0.486 nan 8.150 nan 0.000 0.453 240 M N -0.740 118.864 119.600 0.006 0.000 2.357 240 M HA 0.132 4.612 4.480 -0.000 0.000 0.266 240 M C 1.343 177.647 176.300 0.006 0.000 1.095 240 M CA 1.255 56.559 55.300 0.006 0.000 1.156 240 M CB -0.182 32.422 32.600 0.006 0.000 1.365 240 M HN 0.391 nan 8.290 nan 0.000 0.447 241 L N 0.023 121.250 121.223 0.006 0.000 2.492 241 L HA 0.123 4.463 4.340 -0.000 0.000 0.223 241 L C 1.349 178.222 176.870 0.006 0.000 1.132 241 L CA 0.546 55.389 54.840 0.006 0.000 0.850 241 L CB -0.780 41.282 42.059 0.005 0.000 0.966 241 L HN 0.619 nan 8.230 nan 0.000 0.454 242 G N 0.759 109.562 108.800 0.006 0.000 2.233 242 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.270 242 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.270 242 G C 0.501 175.404 174.900 0.005 0.000 1.011 242 G CA 0.590 45.693 45.100 0.005 0.000 0.762 242 G HN 0.320 nan 8.290 nan 0.000 0.511 243 T N 0.000 114.557 114.554 0.005 0.000 3.816 243 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 243 T CA 0.000 62.103 62.100 0.005 0.000 1.349 243 T CB 0.000 68.871 68.868 0.005 0.000 0.612 243 T HN 0.000 nan 8.240 nan 0.000 0.658