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 1ubn_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLKVAGGASM DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALNNSIG VLGVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPGK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIQSTLP GNKYGAYNGT XMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTKLGDS FYYGKGLINV QAAAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.544 177.584 -0.067 0.000 1.274 1 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 1 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 2 Q N -0.218 119.546 119.800 -0.060 0.000 2.309 2 Q HA 0.517 nan 4.340 nan 0.000 0.264 2 Q C -1.216 174.743 176.000 -0.069 0.000 1.008 2 Q CA -1.376 54.380 55.803 -0.080 0.000 0.853 2 Q CB 2.127 30.833 28.738 -0.053 0.000 1.314 2 Q HN 0.146 8.390 8.270 -0.043 0.000 0.448 3 S N 4.447 120.094 115.700 -0.089 0.000 2.503 3 S HA 0.251 nan 4.470 nan 0.000 0.301 3 S C -1.344 173.232 174.600 -0.039 0.000 1.087 3 S CA -1.456 56.711 58.200 -0.055 0.000 1.042 3 S CB 2.137 65.301 63.200 -0.060 0.000 1.043 3 S HN 0.633 8.862 8.310 -0.135 0.000 0.489 4 V N 3.649 123.558 119.914 -0.007 0.000 2.368 4 V HA 0.104 nan 4.120 nan 0.000 0.266 4 V C -1.437 174.666 176.094 0.015 0.000 1.045 4 V CA -2.521 59.783 62.300 0.008 0.000 0.899 4 V CB -0.626 31.214 31.823 0.029 0.000 1.006 4 V HN 0.199 8.389 8.190 0.002 0.000 0.470 5 P HA 0.084 nan 4.420 nan 0.000 0.267 5 P C 0.085 177.378 177.300 -0.013 0.000 1.200 5 P CA -0.384 62.712 63.100 -0.008 0.000 0.772 5 P CB 0.848 32.513 31.700 -0.057 0.000 0.855 6 Y N 2.132 122.467 120.300 0.057 0.000 2.224 6 Y HA -0.401 nan 4.550 nan 0.000 0.289 6 Y C 1.315 177.248 175.900 0.056 0.000 1.146 6 Y CA 2.972 61.101 58.100 0.047 0.000 1.182 6 Y CB -0.846 37.637 38.460 0.038 0.000 0.983 6 Y HN 0.538 8.940 8.280 0.203 0.000 0.524 7 G N -0.778 107.560 108.800 -0.771 0.000 2.443 7 G HA2 -0.391 nan 3.960 nan 0.000 0.219 7 G HA3 -0.391 nan 3.960 nan 0.000 0.219 7 G C 0.558 175.418 174.900 -0.067 0.000 1.131 7 G CA 1.098 45.919 45.100 -0.464 0.000 0.775 7 G HN 0.031 7.570 8.290 -1.230 0.014 0.547 8 V N 2.332 122.248 119.914 0.003 0.000 2.307 8 V HA -0.415 nan 4.120 nan 0.000 0.245 8 V C 1.790 177.897 176.094 0.021 0.000 1.045 8 V CA 3.865 66.197 62.300 0.053 0.000 1.024 8 V CB -0.570 31.275 31.823 0.037 0.000 0.651 8 V HN -0.502 7.606 8.190 -0.059 0.047 0.449 9 S N -1.538 114.175 115.700 0.021 0.000 2.368 9 S HA -0.359 nan 4.470 nan 0.000 0.224 9 S C 2.413 177.035 174.600 0.037 0.000 1.029 9 S CA 3.264 61.480 58.200 0.025 0.000 0.988 9 S CB -0.260 62.970 63.200 0.050 0.000 0.838 9 S HN -0.530 7.795 8.310 0.024 0.000 0.462 10 Q N 2.632 122.468 119.800 0.059 0.000 2.124 10 Q HA -0.226 nan 4.340 nan 0.000 0.202 10 Q C 2.156 178.176 176.000 0.034 0.000 0.977 10 Q CA 2.951 58.796 55.803 0.069 0.000 0.850 10 Q CB 0.239 29.053 28.738 0.127 0.000 0.901 10 Q HN -0.126 8.103 8.270 0.063 0.078 0.429 11 I N -8.485 112.097 120.570 0.020 0.000 3.646 11 I HA -0.036 nan 4.170 nan 0.000 0.301 11 I C -0.965 175.160 176.117 0.013 0.000 1.276 11 I CA 0.075 61.389 61.300 0.022 0.000 1.254 11 I CB -0.508 37.517 38.000 0.042 0.000 1.020 11 I HN -0.457 7.763 8.210 0.017 0.000 0.473 12 K N -3.641 116.759 120.400 -0.000 0.000 3.129 12 K HA -0.493 nan 4.320 nan 0.000 0.273 12 K C 0.209 176.769 176.600 -0.066 0.000 1.123 12 K CA 0.946 57.219 56.287 -0.022 0.000 0.800 12 K CB -2.839 29.658 32.500 -0.005 0.000 1.238 12 K HN -0.067 7.973 8.250 0.007 0.214 0.492 13 A N -2.134 120.627 122.820 -0.099 0.000 1.898 13 A HA -0.076 nan 4.320 nan 0.000 0.216 13 A C -0.997 176.285 177.584 -0.504 0.000 1.181 13 A CA 4.368 56.266 52.037 -0.232 0.000 0.620 13 A CB -1.581 17.322 19.000 -0.162 0.000 0.819 13 A HN -0.245 7.839 8.150 -0.057 0.032 0.442 14 P HA -0.236 nan 4.420 nan 0.000 0.219 14 P C 0.652 177.848 177.300 -0.174 0.000 1.146 14 P CA 2.927 65.840 63.100 -0.312 0.000 0.808 14 P CB -0.676 30.972 31.700 -0.087 0.000 0.779 15 A N -2.838 119.910 122.820 -0.120 0.000 1.883 15 A HA -0.222 nan 4.320 nan 0.000 0.217 15 A C 2.090 179.671 177.584 -0.005 0.000 1.186 15 A CA 3.098 55.112 52.037 -0.039 0.000 0.624 15 A CB -0.735 18.252 19.000 -0.022 0.000 0.822 15 A HN -0.501 7.533 8.150 -0.130 0.038 0.444 16 L N -3.656 117.553 121.223 -0.023 0.000 2.179 16 L HA -0.402 nan 4.340 nan 0.000 0.208 16 L C 2.408 179.375 176.870 0.162 0.000 1.096 16 L CA 2.783 57.694 54.840 0.118 0.000 0.779 16 L CB -0.336 41.799 42.059 0.127 0.000 0.922 16 L HN -0.492 7.670 8.230 -0.113 0.000 0.443 17 H N 0.278 119.377 119.070 0.049 0.000 2.387 17 H HA -0.317 nan 4.556 nan 0.000 0.299 17 H C 3.356 178.666 175.328 -0.030 0.000 1.090 17 H CA 2.966 59.017 56.048 0.004 0.000 1.332 17 H CB -0.064 29.698 29.762 0.001 0.000 1.386 17 H HN -0.475 7.587 8.280 -0.178 0.111 0.516 18 S N 1.243 117.001 115.700 0.097 0.000 2.370 18 S HA -0.247 nan 4.470 nan 0.000 0.226 18 S C 1.441 176.031 174.600 -0.018 0.000 1.033 18 S CA 3.131 61.350 58.200 0.031 0.000 1.011 18 S CB -0.728 62.484 63.200 0.020 0.000 0.852 18 S HN 0.331 8.687 8.310 0.077 0.000 0.457 19 Q N -1.529 118.261 119.800 -0.018 0.000 2.515 19 Q HA -0.022 nan 4.340 nan 0.000 0.212 19 Q C 0.364 176.129 176.000 -0.392 0.000 0.970 19 Q CA 0.229 55.972 55.803 -0.101 0.000 0.941 19 Q CB 0.316 29.102 28.738 0.079 0.000 0.998 19 Q HN -0.608 7.584 8.270 0.036 0.100 0.518 20 G N -2.687 105.926 108.800 -0.311 0.000 2.157 20 G HA2 -0.367 nan 3.960 nan 0.000 0.239 20 G HA3 -0.367 nan 3.960 nan 0.000 0.239 20 G C -0.520 174.075 174.900 -0.508 0.000 0.982 20 G CA -0.143 44.717 45.100 -0.401 0.000 0.650 20 G HN -0.286 7.720 8.290 -0.134 0.204 0.527 21 Y N 1.671 121.983 120.300 0.019 0.000 2.434 21 Y HA 0.057 nan 4.550 nan 0.000 0.341 21 Y C -0.994 174.961 175.900 0.091 0.000 0.965 21 Y CA -0.900 57.209 58.100 0.015 0.000 1.205 21 Y CB 0.013 38.463 38.460 -0.016 0.000 1.121 21 Y HN -0.231 7.903 8.280 -0.177 0.040 0.507 22 T N -3.218 111.423 114.554 0.144 0.000 3.043 22 T HA 0.211 nan 4.350 nan 0.000 0.272 22 T C 0.325 175.055 174.700 0.050 0.000 0.990 22 T CA -1.212 60.923 62.100 0.057 0.000 0.897 22 T CB 1.617 70.424 68.868 -0.101 0.000 1.111 22 T HN 0.237 8.536 8.240 0.099 0.000 0.529 23 G N 0.947 109.796 108.800 0.082 0.000 2.144 23 G HA2 -0.378 nan 3.960 nan 0.000 0.218 23 G HA3 -0.378 nan 3.960 nan 0.000 0.218 23 G C -0.923 174.005 174.900 0.046 0.000 0.988 23 G CA -0.017 45.120 45.100 0.063 0.000 0.659 23 G HN -0.546 7.815 8.290 0.119 0.000 0.522 24 S N 1.477 117.200 115.700 0.038 0.000 2.552 24 S HA -0.261 nan 4.470 nan 0.000 0.289 24 S C 0.587 175.210 174.600 0.038 0.000 1.304 24 S CA 1.979 60.195 58.200 0.028 0.000 1.063 24 S CB -0.105 63.104 63.200 0.014 0.000 0.848 24 S HN -0.283 8.053 8.310 0.043 0.000 0.499 25 N N -0.840 117.886 118.700 0.043 0.000 2.863 25 N HA -0.504 nan 4.740 nan 0.000 0.245 25 N C -1.053 174.495 175.510 0.063 0.000 1.001 25 N CA 1.837 54.919 53.050 0.053 0.000 0.901 25 N CB -0.787 37.722 38.487 0.038 0.000 1.124 25 N HN 0.535 8.939 8.380 0.041 0.000 0.582 26 V N -0.411 119.543 119.914 0.067 0.000 2.567 26 V HA 0.163 nan 4.120 nan 0.000 0.289 26 V C -1.024 175.134 176.094 0.106 0.000 1.049 26 V CA -0.595 61.746 62.300 0.069 0.000 0.969 26 V CB 0.964 32.822 31.823 0.059 0.000 0.995 26 V HN -0.385 7.787 8.190 0.064 0.056 0.471 27 K N 5.199 125.660 120.400 0.101 0.000 2.235 27 K HA 0.692 nan 4.320 nan 0.000 0.266 27 K C -1.439 175.239 176.600 0.129 0.000 0.980 27 K CA -0.882 55.497 56.287 0.153 0.000 0.849 27 K CB 1.468 33.967 32.500 -0.002 0.000 1.098 27 K HN 0.183 8.758 8.250 0.064 -0.286 0.445 28 V N 4.704 124.752 119.914 0.224 0.000 2.444 28 V HA 0.601 nan 4.120 nan 0.000 0.294 28 V C -1.774 174.469 176.094 0.250 0.000 1.022 28 V CA -1.575 60.831 62.300 0.178 0.000 0.850 28 V CB 2.563 34.470 31.823 0.139 0.000 0.992 28 V HN 0.846 9.246 8.190 0.350 0.000 0.426 29 A N 7.573 130.513 122.820 0.199 0.000 2.290 29 A HA 0.792 nan 4.320 nan 0.000 0.310 29 A C -1.907 175.775 177.584 0.163 0.000 1.202 29 A CA -1.586 50.594 52.037 0.237 0.000 0.837 29 A CB 1.689 20.831 19.000 0.238 0.000 1.139 29 A HN 0.861 9.098 8.150 0.146 0.000 0.509 30 V N 5.312 125.312 119.914 0.143 0.000 2.293 30 V HA 0.421 nan 4.120 nan 0.000 0.275 30 V C -0.992 175.151 176.094 0.081 0.000 1.021 30 V CA -0.951 61.408 62.300 0.099 0.000 0.815 30 V CB 0.444 32.314 31.823 0.077 0.000 1.025 30 V HN 0.609 8.897 8.190 0.164 0.000 0.448 31 I N 10.326 130.948 120.570 0.087 0.000 2.308 31 I HA 0.219 nan 4.170 nan 0.000 0.293 31 I C -1.669 174.501 176.117 0.089 0.000 1.078 31 I CA 0.497 61.841 61.300 0.075 0.000 1.292 31 I CB -1.139 36.914 38.000 0.088 0.000 1.423 31 I HN 0.197 8.465 8.210 0.096 0.000 0.493 32 D N 6.544 126.990 120.400 0.076 0.000 4.052 32 D HA 0.243 nan 4.640 nan 0.000 0.347 32 D C -1.492 174.856 176.300 0.079 0.000 1.574 32 D CA -0.306 53.763 54.000 0.114 0.000 0.972 32 D CB 2.740 43.631 40.800 0.152 0.000 1.472 32 D HN 0.298 8.692 8.370 0.039 0.000 0.623 33 S N -0.180 115.579 115.700 0.098 0.000 2.614 33 S HA 0.126 nan 4.470 nan 0.000 0.230 33 S C -0.455 174.157 174.600 0.021 0.000 0.952 33 S CA -0.113 58.122 58.200 0.060 0.000 0.949 33 S CB 0.405 63.658 63.200 0.089 0.000 0.786 33 S HN 0.274 8.671 8.310 0.145 0.000 0.478 34 G N -0.238 108.560 108.800 -0.004 0.000 2.603 34 G HA2 -0.202 nan 3.960 nan 0.000 0.686 34 G HA3 -0.202 nan 3.960 nan 0.000 0.686 34 G C -2.258 172.651 174.900 0.014 0.000 1.286 34 G CA -0.594 44.483 45.100 -0.038 0.000 0.871 34 G HN -0.670 7.561 8.290 0.010 0.065 0.568 35 I N -0.953 119.638 120.570 0.035 0.000 2.548 35 I HA 0.140 nan 4.170 nan 0.000 0.287 35 I C -1.767 174.414 176.117 0.107 0.000 1.103 35 I CA -1.205 60.134 61.300 0.066 0.000 1.049 35 I CB 4.026 42.069 38.000 0.072 0.000 1.232 35 I HN -0.174 8.050 8.210 0.023 0.000 0.429 36 D N 7.216 127.662 120.400 0.077 0.000 2.398 36 D HA -0.006 nan 4.640 nan 0.000 0.250 36 D C 0.993 177.342 176.300 0.081 0.000 1.287 36 D CA -0.845 53.207 54.000 0.088 0.000 0.992 36 D CB -0.447 40.397 40.800 0.073 0.000 1.071 36 D HN 0.062 8.464 8.370 0.053 0.000 0.514 37 S N 6.581 122.332 115.700 0.085 0.000 2.469 37 S HA -0.257 nan 4.470 nan 0.000 0.238 37 S C 1.000 175.582 174.600 -0.029 0.000 0.998 37 S CA 2.541 60.735 58.200 -0.009 0.000 0.957 37 S CB -0.136 62.963 63.200 -0.168 0.000 0.764 37 S HN -0.083 8.322 8.310 0.158 0.000 0.514 38 S N -0.374 115.322 115.700 -0.007 0.000 2.593 38 S HA -0.073 nan 4.470 nan 0.000 0.217 38 S C 0.330 174.919 174.600 -0.018 0.000 0.966 38 S CA 0.558 58.742 58.200 -0.028 0.000 0.914 38 S CB 0.446 63.625 63.200 -0.035 0.000 0.776 38 S HN -0.714 7.737 8.310 0.017 -0.130 0.523 39 H N 6.203 125.234 119.070 -0.064 0.000 3.004 39 H HA 0.051 nan 4.556 nan 0.000 0.316 39 H C -0.446 174.845 175.328 -0.062 0.000 1.014 39 H CA 0.022 56.021 56.048 -0.083 0.000 1.454 39 H CB 1.023 30.721 29.762 -0.107 0.000 1.472 39 H HN -0.406 7.878 8.280 0.119 0.068 0.571 40 P HA -0.136 nan 4.420 nan 0.000 0.236 40 P C -0.747 176.628 177.300 0.126 0.000 1.172 40 P CA 1.615 64.723 63.100 0.013 0.000 0.759 40 P CB 0.137 31.811 31.700 -0.044 0.000 0.843 41 D N -1.529 119.058 120.400 0.312 0.000 2.501 41 D HA 0.244 nan 4.640 nan 0.000 0.224 41 D C -1.998 174.349 176.300 0.079 0.000 1.202 41 D CA -0.390 53.737 54.000 0.211 0.000 0.829 41 D CB 1.338 42.334 40.800 0.326 0.000 1.023 41 D HN -0.419 8.133 8.370 0.492 0.114 0.499 42 L N -2.799 118.460 121.223 0.059 0.000 2.371 42 L HA 0.315 nan 4.340 nan 0.000 0.262 42 L C -1.778 175.081 176.870 -0.018 0.000 1.006 42 L CA -0.924 53.910 54.840 -0.011 0.000 0.818 42 L CB 4.163 46.202 42.059 -0.033 0.000 1.354 42 L HN -0.685 7.539 8.230 0.092 0.061 0.415 43 K N 3.326 123.700 120.400 -0.043 0.000 2.502 43 K HA 0.217 nan 4.320 nan 0.000 0.254 43 K C -1.978 174.568 176.600 -0.091 0.000 0.947 43 K CA -0.390 55.856 56.287 -0.067 0.000 0.834 43 K CB 1.941 34.404 32.500 -0.060 0.000 1.112 43 K HN 0.164 8.387 8.250 -0.045 0.000 0.427 44 V N 5.292 125.130 119.914 -0.126 0.000 2.472 44 V HA 0.474 nan 4.120 nan 0.000 0.290 44 V C -0.469 175.485 176.094 -0.232 0.000 1.037 44 V CA -0.877 61.337 62.300 -0.144 0.000 0.908 44 V CB 1.437 33.218 31.823 -0.070 0.000 0.985 44 V HN 0.287 8.389 8.190 -0.147 0.000 0.454 45 A N 5.924 128.536 122.820 -0.346 0.000 2.169 45 A HA 0.399 nan 4.320 nan 0.000 0.210 45 A C -0.855 176.494 177.584 -0.391 0.000 1.168 45 A CA 0.370 52.151 52.037 -0.427 0.000 0.813 45 A CB 1.313 19.945 19.000 -0.614 0.000 0.861 45 A HN 0.863 8.770 8.150 -0.405 0.000 0.481 46 G N -4.720 103.913 108.800 -0.279 0.000 2.317 46 G HA2 -0.058 nan 3.960 nan 0.000 0.293 46 G HA3 -0.058 nan 3.960 nan 0.000 0.293 46 G C -3.053 172.051 174.900 0.342 0.000 1.287 46 G CA 0.142 45.355 45.100 0.188 0.000 0.850 46 G HN -0.931 7.199 8.290 -0.267 0.000 0.515 47 G N -3.437 105.545 108.800 0.303 0.000 2.337 47 G HA2 0.174 nan 3.960 nan 0.000 0.298 47 G HA3 0.174 nan 3.960 nan 0.000 0.298 47 G C -2.844 171.753 174.900 -0.506 0.000 1.335 47 G CA 0.597 45.566 45.100 -0.218 0.000 0.875 47 G HN -0.087 8.445 8.290 0.403 0.000 0.579 48 A N -1.264 121.059 122.820 -0.829 0.000 2.566 48 A HA 0.412 nan 4.320 nan 0.000 0.297 48 A C -2.257 174.974 177.584 -0.588 0.000 1.059 48 A CA -0.378 51.232 52.037 -0.712 0.000 0.691 48 A CB 3.127 21.489 19.000 -1.063 0.000 1.282 48 A HN 0.088 7.732 8.150 -0.844 0.000 0.401 49 S N 1.227 116.676 115.700 -0.419 0.000 2.489 49 S HA 0.548 nan 4.470 nan 0.000 0.291 49 S C 0.079 174.497 174.600 -0.304 0.000 1.151 49 S CA -2.388 55.603 58.200 -0.349 0.000 1.082 49 S CB 0.872 63.886 63.200 -0.309 0.000 1.019 49 S HN 0.493 8.590 8.310 -0.356 0.000 0.492 50 M N 5.310 124.728 119.600 -0.302 0.000 2.337 50 M HA 0.187 nan 4.480 nan 0.000 0.256 50 M C -0.473 175.468 176.300 -0.599 0.000 1.075 50 M CA -0.677 54.441 55.300 -0.303 0.000 1.024 50 M CB 0.764 33.275 32.600 -0.148 0.000 1.429 50 M HN 0.719 8.834 8.290 -0.291 0.000 0.497 51 V N 2.057 121.591 119.914 -0.634 0.000 2.432 51 V HA 0.200 nan 4.120 nan 0.000 0.271 51 V C -1.323 174.375 176.094 -0.659 0.000 1.046 51 V CA -1.636 60.071 62.300 -0.988 0.000 0.945 51 V CB -0.636 30.810 31.823 -0.629 0.000 0.992 51 V HN -0.500 7.371 8.190 -0.442 0.053 0.471 52 P HA -0.088 nan 4.420 nan 0.000 0.215 52 P C -0.610 176.565 177.300 -0.207 0.000 1.153 52 P CA 2.330 65.238 63.100 -0.320 0.000 0.853 52 P CB 0.233 31.816 31.700 -0.196 0.000 0.788 53 S N -4.364 111.215 115.700 -0.202 0.000 2.414 53 S HA -0.125 nan 4.470 nan 0.000 0.227 53 S C -0.031 174.497 174.600 -0.120 0.000 1.022 53 S CA 1.342 59.472 58.200 -0.115 0.000 0.958 53 S CB 0.188 63.349 63.200 -0.065 0.000 0.797 53 S HN -0.154 7.993 8.310 -0.272 0.000 0.493 54 E N 2.369 122.469 120.200 -0.166 0.000 2.183 54 E HA 0.221 nan 4.350 nan 0.000 0.250 54 E C -0.820 175.677 176.600 -0.172 0.000 0.901 54 E CA -1.107 55.211 56.400 -0.136 0.000 0.741 54 E CB 0.534 30.161 29.700 -0.121 0.000 1.182 54 E HN -0.616 7.602 8.360 -0.236 0.000 0.425 55 T N 0.133 114.601 114.554 -0.142 0.000 3.129 55 T HA -0.065 nan 4.350 nan 0.000 0.251 55 T C -0.212 174.391 174.700 -0.162 0.000 1.117 55 T CA 0.291 62.298 62.100 -0.155 0.000 1.034 55 T CB -0.078 68.722 68.868 -0.114 0.000 0.968 55 T HN 0.223 8.397 8.240 -0.110 0.000 0.526 56 N N 1.528 120.139 118.700 -0.148 0.000 2.457 56 N HA 0.399 nan 4.740 nan 0.000 0.250 56 N C -0.928 174.426 175.510 -0.260 0.000 0.982 56 N CA -3.844 49.109 53.050 -0.161 0.000 0.941 56 N CB 1.053 39.505 38.487 -0.059 0.000 1.120 56 N HN -0.481 7.769 8.380 -0.126 0.054 0.505 57 P HA 0.003 nan 4.420 nan 0.000 0.233 57 P C -0.007 176.948 177.300 -0.575 0.000 1.167 57 P CA 1.227 63.962 63.100 -0.608 0.000 0.770 57 P CB 0.412 31.610 31.700 -0.836 0.000 0.837 58 F N -3.497 116.416 119.950 -0.061 0.000 2.645 58 F HA 0.282 nan 4.527 nan 0.000 0.300 58 F C -1.003 174.777 175.800 -0.033 0.000 1.115 58 F CA -1.443 56.529 58.000 -0.047 0.000 1.355 58 F CB -0.789 38.184 39.000 -0.045 0.000 1.026 58 F HN -0.216 8.128 8.300 -0.435 -0.305 0.536 59 Q N 1.638 121.469 119.800 0.051 0.000 2.327 59 Q HA 0.083 nan 4.340 nan 0.000 0.270 59 Q C -2.193 173.814 176.000 0.012 0.000 1.022 59 Q CA -1.012 54.813 55.803 0.035 0.000 0.773 59 Q CB 2.797 31.541 28.738 0.009 0.000 1.251 59 Q HN -0.887 7.266 8.270 -0.042 0.091 0.457 60 D N 5.401 125.819 120.400 0.031 0.000 2.461 60 D HA 0.132 nan 4.640 nan 0.000 0.240 60 D C -0.802 175.521 176.300 0.038 0.000 1.094 60 D CA -1.778 52.242 54.000 0.034 0.000 0.868 60 D CB 0.282 41.114 40.800 0.052 0.000 1.062 60 D HN 0.157 8.553 8.370 0.042 0.000 0.530 61 N N 5.437 124.154 118.700 0.028 0.000 2.398 61 N HA -0.047 nan 4.740 nan 0.000 0.188 61 N C -0.011 175.524 175.510 0.042 0.000 1.122 61 N CA 0.710 53.777 53.050 0.029 0.000 0.866 61 N CB 0.386 38.883 38.487 0.016 0.000 0.970 61 N HN 0.319 8.709 8.380 0.017 0.000 0.462 62 N N -0.940 117.794 118.700 0.057 0.000 2.482 62 N HA 0.081 nan 4.740 nan 0.000 0.179 62 N C -0.332 175.248 175.510 0.117 0.000 1.039 62 N CA 0.521 53.614 53.050 0.071 0.000 0.884 62 N CB 1.813 40.339 38.487 0.065 0.000 1.113 62 N HN -0.639 7.892 8.380 0.057 -0.117 0.440 63 S N -3.789 111.995 115.700 0.141 0.000 1.565 63 S HA -0.422 nan 4.470 nan 0.000 0.246 63 S C 0.577 175.335 174.600 0.263 0.000 0.839 63 S CA 2.471 60.785 58.200 0.190 0.000 1.251 63 S CB -1.046 62.306 63.200 0.254 0.000 1.483 63 S HN -0.372 8.288 8.310 0.111 -0.284 0.514 64 H N 3.037 122.206 119.070 0.165 0.000 2.289 64 H HA -0.351 nan 4.556 nan 0.000 0.296 64 H C 1.562 176.982 175.328 0.153 0.000 1.091 64 H CA 4.565 60.721 56.048 0.179 0.000 1.274 64 H CB 0.359 30.180 29.762 0.099 0.000 1.364 64 H HN -0.358 8.326 8.280 0.322 -0.211 0.490 65 G N -2.838 106.089 108.800 0.212 0.000 2.440 65 G HA2 -0.437 nan 3.960 nan 0.000 0.218 65 G HA3 -0.437 nan 3.960 nan 0.000 0.218 65 G C 1.247 176.180 174.900 0.056 0.000 1.154 65 G CA 2.285 47.455 45.100 0.117 0.000 0.767 65 G HN 0.036 8.467 8.290 0.236 0.000 0.552 66 T N 4.677 119.263 114.554 0.053 0.000 2.867 66 T HA -0.252 nan 4.350 nan 0.000 0.268 66 T C 1.756 176.411 174.700 -0.075 0.000 1.057 66 T CA 5.167 67.257 62.100 -0.016 0.000 1.136 66 T CB -0.688 68.171 68.868 -0.015 0.000 0.874 66 T HN -0.411 8.137 8.240 0.087 -0.256 0.466 67 H N 2.413 121.412 119.070 -0.119 0.000 2.333 67 H HA -0.139 nan 4.556 nan 0.000 0.302 67 H C 1.775 177.012 175.328 -0.152 0.000 1.075 67 H CA 4.426 60.364 56.048 -0.182 0.000 1.348 67 H CB 0.544 30.174 29.762 -0.220 0.000 1.393 67 H HN -0.531 7.711 8.280 0.126 0.113 0.509 68 V N -0.604 119.316 119.914 0.011 0.000 2.295 68 V HA -0.432 nan 4.120 nan 0.000 0.246 68 V C 1.748 177.800 176.094 -0.070 0.000 1.049 68 V CA 4.442 66.723 62.300 -0.031 0.000 1.024 68 V CB -0.775 31.024 31.823 -0.039 0.000 0.648 68 V HN -0.190 8.017 8.190 0.028 0.000 0.447 69 A N -1.853 120.932 122.820 -0.059 0.000 1.940 69 A HA -0.328 nan 4.320 nan 0.000 0.219 69 A C 1.968 179.482 177.584 -0.116 0.000 1.176 69 A CA 3.462 55.461 52.037 -0.063 0.000 0.631 69 A CB -0.821 18.153 19.000 -0.043 0.000 0.814 69 A HN 0.405 8.534 8.150 -0.036 0.000 0.446 70 G N -3.071 105.617 108.800 -0.187 0.000 2.422 70 G HA2 -0.404 nan 3.960 nan 0.000 0.218 70 G HA3 -0.404 nan 3.960 nan 0.000 0.218 70 G C 1.358 176.134 174.900 -0.207 0.000 1.146 70 G CA 2.108 47.075 45.100 -0.222 0.000 0.769 70 G HN -0.210 7.874 8.290 -0.207 0.082 0.547 71 T N 4.949 119.358 114.554 -0.243 0.000 2.821 71 T HA -0.242 nan 4.350 nan 0.000 0.267 71 T C 2.090 176.659 174.700 -0.218 0.000 1.046 71 T CA 4.718 66.649 62.100 -0.281 0.000 1.139 71 T CB -0.427 68.219 68.868 -0.370 0.000 0.871 71 T HN -0.655 7.431 8.240 -0.257 0.000 0.454 72 V N 0.416 120.243 119.914 -0.144 0.000 2.270 72 V HA -0.201 nan 4.120 nan 0.000 0.245 72 V C -0.069 175.994 176.094 -0.053 0.000 1.043 72 V CA 4.107 66.362 62.300 -0.076 0.000 1.014 72 V CB -0.098 31.709 31.823 -0.027 0.000 0.645 72 V HN -0.473 7.555 8.190 -0.135 0.081 0.447 73 A N -6.077 116.706 122.820 -0.061 0.000 2.676 73 A HA 0.400 nan 4.320 nan 0.000 0.258 73 A C -1.760 175.786 177.584 -0.063 0.000 0.898 73 A CA -1.115 50.893 52.037 -0.049 0.000 1.087 73 A CB 0.319 19.303 19.000 -0.026 0.000 1.214 73 A HN -0.031 8.074 8.150 -0.076 0.000 0.474 74 A N -0.655 122.118 122.820 -0.079 0.000 2.540 74 A HA 0.052 nan 4.320 nan 0.000 0.239 74 A C -0.195 177.360 177.584 -0.048 0.000 1.061 74 A CA 0.281 52.279 52.037 -0.066 0.000 0.758 74 A CB 0.465 19.427 19.000 -0.063 0.000 0.991 74 A HN -0.193 7.901 8.150 -0.093 0.000 0.502 75 L N 1.737 122.943 121.223 -0.029 0.000 2.461 75 L HA -0.203 nan 4.340 nan 0.000 0.272 75 L C -0.489 176.358 176.870 -0.039 0.000 1.197 75 L CA -0.239 54.579 54.840 -0.035 0.000 0.836 75 L CB 0.113 42.161 42.059 -0.018 0.000 1.105 75 L HN -0.050 8.066 8.230 -0.016 0.105 0.477 76 N N 3.244 121.907 118.700 -0.063 0.000 2.401 76 N HA -0.094 nan 4.740 nan 0.000 0.255 76 N C -1.663 173.822 175.510 -0.041 0.000 1.110 76 N CA 0.466 53.478 53.050 -0.063 0.000 0.949 76 N CB 0.102 38.530 38.487 -0.098 0.000 1.110 76 N HN 0.236 8.569 8.380 -0.078 0.000 0.490 77 N N 4.366 123.049 118.700 -0.029 0.000 3.496 77 N HA 0.107 nan 4.740 nan 0.000 0.331 77 N C -1.506 173.993 175.510 -0.017 0.000 1.532 77 N CA -0.206 52.832 53.050 -0.019 0.000 0.863 77 N CB 0.840 39.322 38.487 -0.007 0.000 1.927 77 N HN -0.443 8.106 8.380 -0.030 -0.187 0.529 78 S N -1.018 114.675 115.700 -0.012 0.000 2.597 78 S HA 0.207 nan 4.470 nan 0.000 0.224 78 S C -1.067 173.520 174.600 -0.020 0.000 0.955 78 S CA 0.990 59.181 58.200 -0.016 0.000 0.933 78 S CB 0.366 63.559 63.200 -0.012 0.000 0.788 78 S HN 0.260 8.566 8.310 -0.008 0.000 0.488 79 I N -4.787 115.775 120.570 -0.015 0.000 2.865 79 I HA 0.253 nan 4.170 nan 0.000 0.302 79 I C -0.817 175.265 176.117 -0.058 0.000 1.140 79 I CA -0.857 60.432 61.300 -0.018 0.000 1.021 79 I CB 2.912 40.947 38.000 0.059 0.000 1.233 79 I HN -0.828 7.497 8.210 -0.007 -0.119 0.427 80 G N 2.426 111.088 108.800 -0.230 0.000 2.591 80 G HA2 -0.344 nan 3.960 nan 0.000 0.298 80 G HA3 -0.344 nan 3.960 nan 0.000 0.298 80 G C -1.426 173.240 174.900 -0.389 0.000 1.195 80 G CA 0.998 45.713 45.100 -0.641 0.000 0.989 80 G HN -0.283 7.864 8.290 -0.238 0.000 0.551 81 V N -3.650 116.144 119.914 -0.201 0.000 3.302 81 V HA 0.830 nan 4.120 nan 0.000 0.304 81 V C -1.759 174.303 176.094 -0.053 0.000 1.209 81 V CA -2.321 59.913 62.300 -0.110 0.000 1.032 81 V CB 2.331 34.106 31.823 -0.081 0.000 1.219 81 V HN -0.386 7.894 8.190 -0.068 -0.130 0.469 82 L N -0.761 120.436 121.223 -0.043 0.000 2.436 82 L HA 0.436 nan 4.340 nan 0.000 0.268 82 L C -0.526 176.327 176.870 -0.027 0.000 0.974 82 L CA -0.932 53.891 54.840 -0.027 0.000 0.826 82 L CB 3.957 46.019 42.059 0.004 0.000 1.291 82 L HN -0.107 8.094 8.230 -0.047 0.000 0.406 83 G N 3.392 112.169 108.800 -0.039 0.000 2.528 83 G HA2 0.205 nan 3.960 nan 0.000 0.289 83 G HA3 0.205 nan 3.960 nan 0.000 0.289 83 G C -0.904 174.016 174.900 0.033 0.000 1.192 83 G CA -1.173 43.900 45.100 -0.045 0.000 0.921 83 G HN -0.056 8.203 8.290 -0.052 0.000 0.512 84 V N 0.526 120.454 119.914 0.024 0.000 2.427 84 V HA -0.177 nan 4.120 nan 0.000 0.248 84 V C -0.120 176.099 176.094 0.207 0.000 1.051 84 V CA 3.403 65.772 62.300 0.115 0.000 1.048 84 V CB 0.348 32.199 31.823 0.047 0.000 0.666 84 V HN 0.331 8.490 8.190 -0.051 0.000 0.456 85 A N -4.231 118.641 122.820 0.087 0.000 3.105 85 A HA 0.659 nan 4.320 nan 0.000 0.336 85 A C -2.376 175.196 177.584 -0.020 0.000 1.042 85 A CA -2.290 49.786 52.037 0.064 0.000 0.851 85 A CB -0.115 18.923 19.000 0.063 0.000 1.068 85 A HN 0.217 8.386 8.150 0.033 0.000 0.477 86 P HA -0.081 nan 4.420 nan 0.000 0.234 86 P C -0.039 177.210 177.300 -0.084 0.000 1.167 86 P CA 1.678 64.710 63.100 -0.114 0.000 0.763 86 P CB 0.241 31.827 31.700 -0.189 0.000 0.835 87 S N -1.232 114.428 115.700 -0.066 0.000 2.554 87 S HA 0.113 nan 4.470 nan 0.000 0.226 87 S C -0.923 173.675 174.600 -0.004 0.000 0.980 87 S CA -0.253 57.924 58.200 -0.039 0.000 0.939 87 S CB 0.700 63.875 63.200 -0.042 0.000 0.832 87 S HN -0.225 7.991 8.310 -0.065 0.055 0.486 88 A N 1.605 124.431 122.820 0.010 0.000 2.425 88 A HA 0.021 nan 4.320 nan 0.000 0.242 88 A C -0.699 176.917 177.584 0.054 0.000 1.077 88 A CA -0.054 52.009 52.037 0.043 0.000 0.781 88 A CB 0.443 19.474 19.000 0.053 0.000 1.020 88 A HN -0.524 7.565 8.150 -0.002 0.060 0.494 89 S N 1.291 117.055 115.700 0.106 0.000 2.439 89 S HA 0.009 nan 4.470 nan 0.000 0.282 89 S C -1.368 173.339 174.600 0.178 0.000 1.170 89 S CA -0.060 58.214 58.200 0.124 0.000 1.054 89 S CB 0.653 64.007 63.200 0.257 0.000 0.956 89 S HN 0.484 8.869 8.310 0.126 0.000 0.490 90 L N 7.182 128.408 121.223 0.003 0.000 2.265 90 L HA 0.433 nan 4.340 nan 0.000 0.288 90 L C -2.055 174.765 176.870 -0.084 0.000 1.058 90 L CA -0.323 54.537 54.840 0.034 0.000 0.809 90 L CB 1.608 43.659 42.059 -0.013 0.000 1.179 90 L HN 0.469 8.656 8.230 -0.072 0.000 0.429 91 Y N 5.770 126.146 120.300 0.127 0.000 2.331 91 Y HA 0.366 nan 4.550 nan 0.000 0.334 91 Y C -1.704 174.239 175.900 0.071 0.000 0.960 91 Y CA -2.077 56.119 58.100 0.159 0.000 1.130 91 Y CB 2.375 41.001 38.460 0.276 0.000 1.164 91 Y HN 0.749 9.271 8.280 0.404 0.000 0.458 92 A N 4.725 127.607 122.820 0.103 0.000 2.376 92 A HA 0.449 nan 4.320 nan 0.000 0.298 92 A C -1.762 175.701 177.584 -0.201 0.000 1.271 92 A CA -0.521 51.498 52.037 -0.029 0.000 0.926 92 A CB 0.011 18.978 19.000 -0.054 0.000 1.141 92 A HN 0.784 9.015 8.150 0.135 0.000 0.539 93 V N 6.089 125.907 119.914 -0.160 0.000 2.304 93 V HA 0.136 nan 4.120 nan 0.000 0.269 93 V C -1.343 174.645 176.094 -0.177 0.000 1.036 93 V CA -1.158 60.979 62.300 -0.272 0.000 0.840 93 V CB 0.173 31.908 31.823 -0.147 0.000 1.036 93 V HN 0.200 8.361 8.190 -0.048 0.000 0.466 94 K N 8.336 128.594 120.400 -0.237 0.000 2.310 94 K HA 0.318 nan 4.320 nan 0.000 0.290 94 K C -0.288 176.240 176.600 -0.120 0.000 1.077 94 K CA 0.496 56.686 56.287 -0.163 0.000 0.922 94 K CB 0.522 32.892 32.500 -0.216 0.000 1.057 94 K HN 0.157 8.203 8.250 -0.341 0.000 0.479 95 V N 0.602 120.509 119.914 -0.011 0.000 3.556 95 V HA 0.450 nan 4.120 nan 0.000 0.287 95 V C -1.199 175.031 176.094 0.227 0.000 1.422 95 V CA -1.030 61.332 62.300 0.103 0.000 1.038 95 V CB 0.385 32.296 31.823 0.147 0.000 0.850 95 V HN 0.818 9.014 8.190 0.009 0.000 0.437 96 L N -0.577 120.728 121.223 0.136 0.000 2.362 96 L HA 0.304 nan 4.340 nan 0.000 0.271 96 L C -0.147 176.788 176.870 0.108 0.000 1.002 96 L CA -1.068 53.876 54.840 0.174 0.000 0.818 96 L CB 2.658 44.775 42.059 0.097 0.000 1.298 96 L HN -0.675 7.590 8.230 0.058 0.000 0.420 97 G N -1.208 107.686 108.800 0.158 0.000 2.580 97 G HA2 0.261 nan 3.960 nan 0.000 0.278 97 G HA3 0.261 nan 3.960 nan 0.000 0.278 97 G C -0.504 174.426 174.900 0.050 0.000 1.212 97 G CA -0.976 44.176 45.100 0.087 0.000 0.939 97 G HN 0.423 8.863 8.290 0.251 0.000 0.513 98 A N -0.200 122.638 122.820 0.030 0.000 2.131 98 A HA -0.193 nan 4.320 nan 0.000 0.220 98 A C 0.258 177.854 177.584 0.021 0.000 1.158 98 A CA 2.362 54.413 52.037 0.023 0.000 0.665 98 A CB -0.284 18.725 19.000 0.016 0.000 0.795 98 A HN -0.063 8.467 8.150 0.023 -0.366 0.460 99 D N -4.643 115.771 120.400 0.023 0.000 2.342 99 D HA -0.049 nan 4.640 nan 0.000 0.221 99 D C 0.983 177.278 176.300 -0.008 0.000 1.101 99 D CA -0.950 53.055 54.000 0.008 0.000 0.837 99 D CB -0.288 40.520 40.800 0.014 0.000 0.938 99 D HN -0.473 7.868 8.370 0.037 0.052 0.508 100 G N 0.951 109.746 108.800 -0.007 0.000 2.179 100 G HA2 -0.419 nan 3.960 nan 0.000 0.257 100 G HA3 -0.419 nan 3.960 nan 0.000 0.257 100 G C -1.120 173.765 174.900 -0.026 0.000 1.010 100 G CA 0.653 45.724 45.100 -0.048 0.000 0.736 100 G HN 0.422 8.545 8.290 0.010 0.172 0.513 101 S N -0.651 115.066 115.700 0.029 0.000 2.578 101 S HA 0.251 nan 4.470 nan 0.000 0.301 101 S C -1.226 173.439 174.600 0.107 0.000 1.091 101 S CA -1.518 56.700 58.200 0.030 0.000 1.032 101 S CB 2.508 65.709 63.200 0.002 0.000 1.064 101 S HN -0.802 7.674 8.310 0.052 -0.135 0.508 102 G N -0.978 107.837 108.800 0.025 0.000 2.746 102 G HA2 0.173 nan 3.960 nan 0.000 0.297 102 G HA3 0.173 nan 3.960 nan 0.000 0.297 102 G C -1.983 172.752 174.900 -0.275 0.000 1.426 102 G CA 0.069 45.183 45.100 0.023 0.000 0.989 102 G HN -0.267 8.009 8.290 -0.024 0.000 0.520 103 Q N 2.733 122.033 119.800 -0.834 0.000 2.261 103 Q HA 0.114 nan 4.340 nan 0.000 0.252 103 Q C 0.724 176.577 176.000 -0.245 0.000 0.915 103 Q CA -1.249 54.092 55.803 -0.770 0.000 0.915 103 Q CB 1.727 29.636 28.738 -1.382 0.000 1.204 103 Q HN 0.330 7.743 8.270 -1.428 0.000 0.421 104 Y N 3.493 123.641 120.300 -0.254 0.000 2.256 104 Y HA -0.400 nan 4.550 nan 0.000 0.288 104 Y C 1.781 177.662 175.900 -0.032 0.000 1.155 104 Y CA 2.076 60.119 58.100 -0.095 0.000 1.203 104 Y CB -0.632 37.785 38.460 -0.073 0.000 0.980 104 Y HN 0.632 8.901 8.280 -0.018 0.000 0.530 105 S N -0.679 115.072 115.700 0.084 0.000 2.453 105 S HA -0.292 nan 4.470 nan 0.000 0.231 105 S C 2.332 177.095 174.600 0.272 0.000 1.005 105 S CA 3.034 61.312 58.200 0.130 0.000 0.949 105 S CB -0.776 62.487 63.200 0.106 0.000 0.774 105 S HN 0.102 8.378 8.310 -0.020 0.022 0.510 106 W N 1.700 123.037 121.300 0.062 0.000 2.418 106 W HA -0.070 nan 4.660 nan 0.000 0.292 106 W C 2.220 178.757 176.519 0.031 0.000 1.213 106 W CA 1.815 59.182 57.345 0.036 0.000 1.283 106 W CB -0.631 28.846 29.460 0.029 0.000 1.119 106 W HN -0.045 8.086 8.180 0.141 0.133 0.542 107 I N -0.088 120.649 120.570 0.279 0.000 2.202 107 I HA -0.592 nan 4.170 nan 0.000 0.242 107 I C 1.775 177.950 176.117 0.098 0.000 1.091 107 I CA 4.628 66.014 61.300 0.143 0.000 1.368 107 I CB -0.185 37.846 38.000 0.051 0.000 1.058 107 I HN -0.678 7.605 8.210 0.281 0.096 0.410 108 I N -0.322 120.298 120.570 0.084 0.000 2.208 108 I HA -0.654 nan 4.170 nan 0.000 0.245 108 I C 1.811 177.989 176.117 0.101 0.000 1.097 108 I CA 4.572 65.914 61.300 0.070 0.000 1.363 108 I CB -0.609 37.427 38.000 0.060 0.000 1.051 108 I HN 0.378 8.640 8.210 0.086 0.000 0.413 109 N N -0.374 118.406 118.700 0.134 0.000 2.244 109 N HA -0.169 nan 4.740 nan 0.000 0.183 109 N C 2.542 178.143 175.510 0.152 0.000 1.016 109 N CA 2.840 55.971 53.050 0.136 0.000 0.866 109 N CB -0.791 37.776 38.487 0.135 0.000 0.980 109 N HN -0.199 8.206 8.380 0.162 0.072 0.430 110 G N 0.868 109.747 108.800 0.132 0.000 2.421 110 G HA2 -0.270 nan 3.960 nan 0.000 0.216 110 G HA3 -0.270 nan 3.960 nan 0.000 0.216 110 G C 1.187 176.203 174.900 0.193 0.000 1.171 110 G CA 2.032 47.209 45.100 0.128 0.000 0.775 110 G HN 0.065 8.361 8.290 0.133 0.074 0.543 111 I N 1.784 122.439 120.570 0.141 0.000 2.226 111 I HA -0.578 nan 4.170 nan 0.000 0.245 111 I C 1.860 178.050 176.117 0.122 0.000 1.100 111 I CA 4.017 65.390 61.300 0.121 0.000 1.374 111 I CB -0.311 37.733 38.000 0.073 0.000 1.057 111 I HN -0.091 8.188 8.210 0.116 0.000 0.413 112 E N -0.853 119.418 120.200 0.119 0.000 2.058 112 E HA -0.360 nan 4.350 nan 0.000 0.194 112 E C 2.188 178.853 176.600 0.107 0.000 0.997 112 E CA 3.132 59.586 56.400 0.090 0.000 0.801 112 E CB -0.612 29.140 29.700 0.087 0.000 0.746 112 E HN -0.160 8.272 8.360 0.120 0.000 0.450 113 W N 0.756 122.057 121.300 0.002 0.000 2.318 113 W HA -0.453 nan 4.660 nan 0.000 0.313 113 W C 1.511 178.018 176.519 -0.019 0.000 1.221 113 W CA 4.197 61.539 57.345 -0.004 0.000 1.266 113 W CB -0.070 29.391 29.460 0.001 0.000 1.150 113 W HN -0.061 8.311 8.180 0.320 0.000 0.496 114 A N -1.416 121.569 122.820 0.275 0.000 1.902 114 A HA -0.427 nan 4.320 nan 0.000 0.217 114 A C 2.077 179.594 177.584 -0.111 0.000 1.181 114 A CA 3.026 55.130 52.037 0.112 0.000 0.623 114 A CB -0.940 18.174 19.000 0.190 0.000 0.818 114 A HN -0.285 8.021 8.150 0.387 0.076 0.443 115 I N -1.637 118.894 120.570 -0.064 0.000 2.142 115 I HA -0.552 nan 4.170 nan 0.000 0.240 115 I C 2.469 178.489 176.117 -0.161 0.000 1.078 115 I CA 3.881 65.128 61.300 -0.088 0.000 1.343 115 I CB -0.285 37.689 38.000 -0.043 0.000 1.046 115 I HN -0.074 8.139 8.210 0.004 0.000 0.405 116 A N -0.571 122.125 122.820 -0.207 0.000 1.978 116 A HA -0.267 nan 4.320 nan 0.000 0.220 116 A C 1.146 178.521 177.584 -0.348 0.000 1.170 116 A CA 2.854 54.742 52.037 -0.249 0.000 0.636 116 A CB -0.659 18.184 19.000 -0.261 0.000 0.810 116 A HN 0.094 8.139 8.150 -0.175 0.000 0.448 117 N N -3.188 115.191 118.700 -0.535 0.000 2.268 117 N HA 0.023 nan 4.740 nan 0.000 0.204 117 N C -1.222 174.034 175.510 -0.422 0.000 1.124 117 N CA -0.166 52.520 53.050 -0.607 0.000 0.838 117 N CB 0.708 38.491 38.487 -1.174 0.000 0.994 117 N HN -0.478 7.523 8.380 -0.577 0.033 0.489 118 N N -2.523 116.002 118.700 -0.291 0.000 2.746 118 N HA -0.490 nan 4.740 nan 0.000 0.250 118 N C -0.870 174.526 175.510 -0.190 0.000 1.055 118 N CA 1.266 54.201 53.050 -0.192 0.000 0.699 118 N CB -1.751 36.646 38.487 -0.149 0.000 0.919 118 N HN -0.279 7.756 8.380 -0.273 0.181 0.548 119 M N -2.329 117.157 119.600 -0.191 0.000 2.243 119 M HA -0.002 nan 4.480 nan 0.000 0.341 119 M C 0.394 176.658 176.300 -0.059 0.000 1.130 119 M CA 0.164 55.377 55.300 -0.144 0.000 1.162 119 M CB 0.390 32.944 32.600 -0.077 0.000 1.497 119 M HN -0.265 7.912 8.290 -0.188 0.000 0.456 120 D N 1.692 122.079 120.400 -0.022 0.000 2.277 120 D HA 0.207 nan 4.640 nan 0.000 0.209 120 D C -0.639 175.681 176.300 0.035 0.000 0.970 120 D CA 2.326 56.333 54.000 0.012 0.000 0.874 120 D CB 1.540 42.357 40.800 0.027 0.000 0.982 120 D HN 0.314 8.567 8.370 -0.020 0.105 0.504 121 V N -1.571 118.372 119.914 0.048 0.000 2.789 121 V HA 0.690 nan 4.120 nan 0.000 0.311 121 V C -1.886 174.252 176.094 0.073 0.000 1.073 121 V CA -0.862 61.475 62.300 0.063 0.000 0.921 121 V CB 3.742 35.608 31.823 0.072 0.000 1.009 121 V HN -0.411 7.807 8.190 0.046 0.000 0.426 122 I N 4.067 124.682 120.570 0.074 0.000 2.436 122 I HA 0.495 nan 4.170 nan 0.000 0.289 122 I C -2.481 173.686 176.117 0.083 0.000 1.010 122 I CA -1.265 60.087 61.300 0.087 0.000 1.098 122 I CB 3.618 41.667 38.000 0.081 0.000 1.266 122 I HN 0.747 8.998 8.210 0.068 0.000 0.434 123 N N 7.312 126.065 118.700 0.089 0.000 2.424 123 N HA 0.510 nan 4.740 nan 0.000 0.271 123 N C -1.768 173.796 175.510 0.089 0.000 0.985 123 N CA -0.897 52.203 53.050 0.083 0.000 0.921 123 N CB 2.678 41.211 38.487 0.077 0.000 1.149 123 N HN 0.710 9.149 8.380 0.098 0.000 0.492 124 M N 7.530 127.183 119.600 0.088 0.000 2.268 124 M HA 0.263 nan 4.480 nan 0.000 0.340 124 M C -1.260 175.104 176.300 0.107 0.000 1.099 124 M CA -0.909 54.449 55.300 0.095 0.000 1.053 124 M CB 1.195 33.844 32.600 0.081 0.000 1.284 124 M HN 0.605 8.945 8.290 0.083 0.000 0.410 125 S N 5.929 121.711 115.700 0.136 0.000 4.069 125 S HA 0.091 nan 4.470 nan 0.000 0.192 125 S C -1.289 173.450 174.600 0.233 0.000 1.441 125 S CA 0.179 58.480 58.200 0.168 0.000 0.994 125 S CB -1.728 61.559 63.200 0.145 0.000 1.456 125 S HN 0.550 8.943 8.310 0.138 0.000 0.458 126 L N -4.598 116.714 121.223 0.149 0.000 2.710 126 L HA 0.439 nan 4.340 nan 0.000 0.260 126 L C -2.308 174.614 176.870 0.086 0.000 0.993 126 L CA -0.938 53.968 54.840 0.110 0.000 0.877 126 L CB 3.249 45.365 42.059 0.097 0.000 1.461 126 L HN -0.583 7.671 8.230 0.117 0.047 0.413 127 G N -1.912 106.938 108.800 0.084 0.000 2.655 127 G HA2 0.157 nan 3.960 nan 0.000 0.296 127 G HA3 0.157 nan 3.960 nan 0.000 0.296 127 G C -1.483 173.492 174.900 0.125 0.000 1.485 127 G CA 0.327 45.484 45.100 0.094 0.000 0.869 127 G HN -0.336 7.999 8.290 0.076 0.000 0.540 128 G N -1.382 107.537 108.800 0.199 0.000 2.533 128 G HA2 0.423 nan 3.960 nan 0.000 0.304 128 G HA3 0.423 nan 3.960 nan 0.000 0.304 128 G C -2.081 172.956 174.900 0.228 0.000 1.263 128 G CA -2.495 42.729 45.100 0.207 0.000 0.964 128 G HN -0.061 8.369 8.290 0.233 0.000 0.479 129 P HA -0.035 nan 4.420 nan 0.000 0.229 129 P C -0.724 176.689 177.300 0.188 0.000 1.160 129 P CA 0.666 63.867 63.100 0.169 0.000 0.777 129 P CB 0.500 32.244 31.700 0.073 0.000 0.814 130 S N 0.303 116.037 115.700 0.056 0.000 2.621 130 S HA 0.150 nan 4.470 nan 0.000 0.302 130 S C -1.233 173.129 174.600 -0.398 0.000 1.093 130 S CA -0.425 57.665 58.200 -0.183 0.000 1.017 130 S CB 2.878 65.984 63.200 -0.156 0.000 1.077 130 S HN -0.479 7.833 8.310 0.095 0.054 0.517 131 G N -0.292 108.021 108.800 -0.811 0.000 3.108 131 G HA2 0.555 nan 3.960 nan 0.000 0.268 131 G HA3 0.555 nan 3.960 nan 0.000 0.268 131 G C -2.246 172.628 174.900 -0.045 0.000 1.361 131 G CA -0.989 43.784 45.100 -0.544 0.000 1.047 131 G HN -0.096 7.765 8.290 -0.715 0.000 0.540 132 S N -2.874 112.889 115.700 0.104 0.000 2.535 132 S HA 0.238 nan 4.470 nan 0.000 0.272 132 S C -0.184 174.451 174.600 0.060 0.000 1.149 132 S CA -0.528 57.728 58.200 0.094 0.000 0.888 132 S CB 2.091 65.403 63.200 0.186 0.000 1.110 132 S HN -0.199 8.226 8.310 0.192 0.000 0.463 133 A N 4.463 127.296 122.820 0.022 0.000 1.933 133 A HA -0.154 nan 4.320 nan 0.000 0.218 133 A C 1.845 179.403 177.584 -0.043 0.000 1.175 133 A CA 2.656 54.681 52.037 -0.019 0.000 0.628 133 A CB -0.890 18.104 19.000 -0.011 0.000 0.814 133 A HN 0.683 8.846 8.150 0.023 0.000 0.444 134 A N -1.467 121.346 122.820 -0.012 0.000 1.940 134 A HA -0.173 nan 4.320 nan 0.000 0.219 134 A C 2.007 179.568 177.584 -0.039 0.000 1.176 134 A CA 2.672 54.700 52.037 -0.014 0.000 0.631 134 A CB -0.861 18.149 19.000 0.017 0.000 0.814 134 A HN 0.335 8.489 8.150 0.008 0.000 0.446 135 L N -1.425 119.773 121.223 -0.041 0.000 2.068 135 L HA -0.232 nan 4.340 nan 0.000 0.204 135 L C 1.493 178.274 176.870 -0.148 0.000 1.076 135 L CA 2.575 57.376 54.840 -0.067 0.000 0.753 135 L CB -0.251 41.766 42.059 -0.070 0.000 0.910 135 L HN -0.602 7.492 8.230 -0.004 0.133 0.439 136 K N -0.402 119.787 120.400 -0.351 0.000 2.063 136 K HA -0.470 nan 4.320 nan 0.000 0.208 136 K C 1.878 178.274 176.600 -0.341 0.000 1.048 136 K CA 3.655 59.493 56.287 -0.748 0.000 0.928 136 K CB -0.138 31.849 32.500 -0.856 0.000 0.713 136 K HN -0.046 8.071 8.250 -0.221 0.000 0.442 137 A N -1.793 120.910 122.820 -0.194 0.000 1.883 137 A HA -0.276 nan 4.320 nan 0.000 0.217 137 A C 2.015 179.548 177.584 -0.084 0.000 1.186 137 A CA 2.999 54.968 52.037 -0.113 0.000 0.624 137 A CB -0.976 17.982 19.000 -0.069 0.000 0.822 137 A HN 0.069 8.008 8.150 -0.173 0.107 0.444 138 A N -1.980 120.799 122.820 -0.067 0.000 1.877 138 A HA -0.289 nan 4.320 nan 0.000 0.216 138 A C 2.070 179.634 177.584 -0.033 0.000 1.186 138 A CA 3.217 55.233 52.037 -0.033 0.000 0.620 138 A CB -0.693 18.300 19.000 -0.012 0.000 0.822 138 A HN -0.239 7.868 8.150 -0.072 0.000 0.443 139 V N -1.069 118.815 119.914 -0.050 0.000 2.295 139 V HA -0.498 nan 4.120 nan 0.000 0.246 139 V C 1.878 177.953 176.094 -0.031 0.000 1.049 139 V CA 4.410 66.697 62.300 -0.022 0.000 1.024 139 V CB -0.584 31.239 31.823 -0.000 0.000 0.648 139 V HN -0.179 7.963 8.190 -0.081 0.000 0.447 140 D N -1.257 119.098 120.400 -0.075 0.000 2.178 140 D HA -0.251 nan 4.640 nan 0.000 0.201 140 D C 2.314 178.592 176.300 -0.037 0.000 0.980 140 D CA 3.536 57.501 54.000 -0.058 0.000 0.842 140 D CB -0.632 40.117 40.800 -0.086 0.000 0.948 140 D HN 0.107 8.401 8.370 -0.127 0.000 0.472 141 K N 0.171 120.549 120.400 -0.037 0.000 2.057 141 K HA -0.317 nan 4.320 nan 0.000 0.207 141 K C 1.935 178.526 176.600 -0.016 0.000 1.049 141 K CA 3.048 59.320 56.287 -0.025 0.000 0.931 141 K CB 0.033 32.519 32.500 -0.023 0.000 0.714 141 K HN -0.220 8.002 8.250 -0.047 0.000 0.440 142 A N -1.102 121.713 122.820 -0.009 0.000 1.883 142 A HA -0.240 nan 4.320 nan 0.000 0.217 142 A C 2.298 179.883 177.584 0.001 0.000 1.186 142 A CA 3.255 55.292 52.037 -0.000 0.000 0.624 142 A CB -0.711 18.297 19.000 0.014 0.000 0.822 142 A HN -0.286 7.858 8.150 -0.011 0.000 0.444 143 V N -1.391 118.524 119.914 0.002 0.000 2.358 143 V HA -0.388 nan 4.120 nan 0.000 0.246 143 V C 2.631 178.724 176.094 -0.001 0.000 1.047 143 V CA 3.944 66.248 62.300 0.006 0.000 1.035 143 V CB -1.178 30.650 31.823 0.008 0.000 0.658 143 V HN -0.305 7.885 8.190 0.000 0.000 0.452 144 A N 0.957 123.772 122.820 -0.008 0.000 1.908 144 A HA -0.273 nan 4.320 nan 0.000 0.218 144 A C 1.657 179.235 177.584 -0.010 0.000 1.181 144 A CA 3.251 55.281 52.037 -0.011 0.000 0.627 144 A CB -0.526 18.464 19.000 -0.016 0.000 0.818 144 A HN 0.131 8.275 8.150 -0.011 0.000 0.445 145 S N -2.372 113.321 115.700 -0.012 0.000 2.603 145 S HA -0.027 nan 4.470 nan 0.000 0.229 145 S C 0.387 174.981 174.600 -0.009 0.000 0.972 145 S CA 0.605 58.796 58.200 -0.014 0.000 0.935 145 S CB -0.143 63.044 63.200 -0.021 0.000 0.769 145 S HN -0.133 8.087 8.310 -0.012 0.083 0.536 146 G N -0.808 107.992 108.800 -0.001 0.000 2.141 146 G HA2 -0.444 nan 3.960 nan 0.000 0.242 146 G HA3 -0.444 nan 3.960 nan 0.000 0.242 146 G C -0.987 173.922 174.900 0.014 0.000 0.982 146 G CA 0.302 45.407 45.100 0.008 0.000 0.662 146 G HN -0.377 7.712 8.290 -0.001 0.201 0.527 147 V N -0.056 119.865 119.914 0.012 0.000 2.567 147 V HA 0.217 nan 4.120 nan 0.000 0.289 147 V C 0.178 176.292 176.094 0.033 0.000 1.049 147 V CA -0.023 62.289 62.300 0.020 0.000 0.969 147 V CB 1.260 33.091 31.823 0.014 0.000 0.995 147 V HN -0.527 7.667 8.190 0.007 0.000 0.471 148 V N 7.579 127.519 119.914 0.044 0.000 2.455 148 V HA 0.099 nan 4.120 nan 0.000 0.273 148 V C -1.128 174.998 176.094 0.053 0.000 1.045 148 V CA 0.262 62.593 62.300 0.052 0.000 0.976 148 V CB -0.193 31.668 31.823 0.064 0.000 0.993 148 V HN 0.382 8.599 8.190 0.045 0.000 0.475 149 V N 7.466 127.412 119.914 0.052 0.000 2.448 149 V HA 0.625 nan 4.120 nan 0.000 0.295 149 V C -1.473 174.657 176.094 0.060 0.000 1.025 149 V CA -1.193 61.142 62.300 0.058 0.000 0.859 149 V CB 1.079 32.936 31.823 0.057 0.000 0.988 149 V HN 0.208 8.428 8.190 0.049 0.000 0.431 150 V N 6.606 126.559 119.914 0.065 0.000 2.604 150 V HA 0.913 nan 4.120 nan 0.000 0.305 150 V C -2.190 173.943 176.094 0.066 0.000 1.043 150 V CA -1.849 60.489 62.300 0.064 0.000 0.888 150 V CB 3.054 34.918 31.823 0.069 0.000 0.995 150 V HN 0.682 8.913 8.190 0.068 0.000 0.429 151 A N 4.589 127.444 122.820 0.058 0.000 2.549 151 A HA 0.840 nan 4.320 nan 0.000 0.297 151 A C -2.341 175.273 177.584 0.050 0.000 1.061 151 A CA -1.818 50.253 52.037 0.057 0.000 0.690 151 A CB 4.280 23.309 19.000 0.047 0.000 1.287 151 A HN 0.772 8.952 8.150 0.050 0.000 0.402 152 A N 0.542 123.401 122.820 0.064 0.000 2.511 152 A HA 0.058 nan 4.320 nan 0.000 0.242 152 A C -0.047 177.554 177.584 0.029 0.000 1.069 152 A CA 0.057 52.134 52.037 0.068 0.000 0.763 152 A CB 0.357 19.414 19.000 0.095 0.000 1.001 152 A HN 0.010 8.206 8.150 0.076 0.000 0.498 153 A N 0.926 123.755 122.820 0.016 0.000 2.014 153 A HA -0.119 nan 4.320 nan 0.000 0.218 153 A C -0.824 176.744 177.584 -0.026 0.000 1.163 153 A CA 1.208 53.225 52.037 -0.032 0.000 0.652 153 A CB 0.652 19.625 19.000 -0.044 0.000 0.808 153 A HN 0.362 8.532 8.150 0.034 0.000 0.449 154 G N -5.940 102.876 108.800 0.027 0.000 2.428 154 G HA2 -0.198 nan 3.960 nan 0.000 0.681 154 G HA3 -0.198 nan 3.960 nan 0.000 0.681 154 G C -2.486 172.471 174.900 0.094 0.000 1.340 154 G CA -0.828 44.296 45.100 0.040 0.000 0.915 154 G HN -0.761 7.563 8.290 0.057 0.000 0.645 155 N N 0.526 119.288 118.700 0.103 0.000 2.535 155 N HA 0.145 nan 4.740 nan 0.000 0.294 155 N C -0.934 174.663 175.510 0.144 0.000 1.408 155 N CA -0.564 52.602 53.050 0.194 0.000 0.927 155 N CB 0.069 38.587 38.487 0.052 0.000 1.276 155 N HN 0.277 8.694 8.380 0.062 0.000 0.505 156 E N -0.694 119.565 120.200 0.097 0.000 2.474 156 E HA 0.113 nan 4.350 nan 0.000 0.195 156 E C 0.569 177.214 176.600 0.077 0.000 1.039 156 E CA -0.121 56.321 56.400 0.070 0.000 0.881 156 E CB -0.260 29.462 29.700 0.038 0.000 0.970 156 E HN -0.140 8.200 8.360 0.079 0.067 0.486 157 G N 0.469 109.322 108.800 0.089 0.000 2.569 157 G HA2 -0.369 nan 3.960 nan 0.000 0.259 157 G HA3 -0.369 nan 3.960 nan 0.000 0.259 157 G C -1.445 173.497 174.900 0.071 0.000 1.263 157 G CA 0.376 45.520 45.100 0.073 0.000 0.928 157 G HN -0.100 8.187 8.290 0.107 0.068 0.572 158 T N -2.284 112.328 114.554 0.097 0.000 2.859 158 T HA 0.339 nan 4.350 nan 0.000 0.281 158 T C -0.570 174.193 174.700 0.105 0.000 1.005 158 T CA -1.784 60.400 62.100 0.140 0.000 1.025 158 T CB 1.571 70.564 68.868 0.207 0.000 0.977 158 T HN 0.132 8.424 8.240 0.086 0.000 0.458 159 S N 5.194 120.959 115.700 0.108 0.000 2.060 159 S HA 0.309 nan 4.470 nan 0.000 0.156 159 S C 0.849 175.501 174.600 0.086 0.000 1.690 159 S CA -1.065 57.183 58.200 0.079 0.000 1.238 159 S CB -0.076 63.161 63.200 0.062 0.000 1.150 159 S HN 0.471 8.861 8.310 0.133 0.000 0.437 160 G N 6.893 115.743 108.800 0.084 0.000 2.646 160 G HA2 -0.292 nan 3.960 nan 0.000 0.324 160 G HA3 -0.292 nan 3.960 nan 0.000 0.324 160 G C -0.177 174.752 174.900 0.048 0.000 1.195 160 G CA 1.560 46.694 45.100 0.057 0.000 0.976 160 G HN 0.168 8.511 8.290 0.089 0.000 0.546 161 S N 4.410 120.114 115.700 0.006 0.000 2.593 161 S HA 0.112 nan 4.470 nan 0.000 0.236 161 S C 0.060 174.733 174.600 0.123 0.000 0.991 161 S CA -0.229 57.930 58.200 -0.067 0.000 0.963 161 S CB 1.179 64.275 63.200 -0.173 0.000 0.865 161 S HN 0.183 8.502 8.310 0.016 0.000 0.488 162 S N 4.601 120.383 115.700 0.137 0.000 2.531 162 S HA -0.013 nan 4.470 nan 0.000 0.279 162 S C -0.729 173.968 174.600 0.162 0.000 1.305 162 S CA 0.674 58.950 58.200 0.127 0.000 1.058 162 S CB 0.620 63.863 63.200 0.073 0.000 0.899 162 S HN -0.145 8.225 8.310 0.100 0.000 0.493 163 S N 3.028 118.781 115.700 0.089 0.000 2.549 163 S HA 0.096 nan 4.470 nan 0.000 0.283 163 S C 0.970 175.531 174.600 -0.065 0.000 1.320 163 S CA 0.349 58.509 58.200 -0.068 0.000 1.058 163 S CB 0.577 63.711 63.200 -0.111 0.000 0.882 163 S HN 0.357 8.717 8.310 0.085 0.000 0.498 164 T N 2.099 116.589 114.554 -0.106 0.000 3.182 164 T HA 0.231 nan 4.350 nan 0.000 0.277 164 T C 0.060 174.701 174.700 -0.100 0.000 1.013 164 T CA -1.303 60.758 62.100 -0.065 0.000 0.900 164 T CB 0.082 68.936 68.868 -0.023 0.000 1.098 164 T HN 0.514 8.655 8.240 -0.166 0.000 0.543 165 V N 3.423 123.235 119.914 -0.169 0.000 2.637 165 V HA 0.049 nan 4.120 nan 0.000 0.296 165 V C 0.058 176.004 176.094 -0.247 0.000 1.046 165 V CA 0.939 63.119 62.300 -0.199 0.000 1.066 165 V CB -0.037 31.637 31.823 -0.249 0.000 0.968 165 V HN -0.743 7.331 8.190 -0.194 0.000 0.483 166 G N 5.182 113.864 108.800 -0.197 0.000 2.583 166 G HA2 0.600 nan 3.960 nan 0.000 0.280 166 G HA3 0.600 nan 3.960 nan 0.000 0.280 166 G C -2.113 172.579 174.900 -0.346 0.000 1.376 166 G CA -1.436 43.567 45.100 -0.162 0.000 1.043 166 G HN 0.347 8.550 8.290 -0.145 0.000 0.538 167 Y N -3.675 116.554 120.300 -0.118 0.000 2.360 167 Y HA 0.313 nan 4.550 nan 0.000 0.337 167 Y C -1.193 174.641 175.900 -0.109 0.000 1.039 167 Y CA -2.705 55.263 58.100 -0.220 0.000 1.109 167 Y CB 1.423 39.764 38.460 -0.198 0.000 1.201 167 Y HN 0.438 8.789 8.280 0.305 0.112 0.458 168 P HA 0.182 nan 4.420 nan 0.000 0.255 168 P C 0.862 178.087 177.300 -0.126 0.000 1.248 168 P CA 0.490 63.597 63.100 0.012 0.000 0.807 168 P CB 0.349 32.174 31.700 0.208 0.000 1.150 169 G N 1.993 110.698 108.800 -0.159 0.000 2.450 169 G HA2 -0.401 nan 3.960 nan 0.000 0.220 169 G HA3 -0.401 nan 3.960 nan 0.000 0.220 169 G C 0.171 174.924 174.900 -0.245 0.000 1.130 169 G CA 1.721 46.732 45.100 -0.149 0.000 0.760 169 G HN 0.213 8.433 8.290 -0.117 0.000 0.557 170 K N -1.758 118.333 120.400 -0.515 0.000 2.280 170 K HA -0.197 nan 4.320 nan 0.000 0.202 170 K C 0.606 177.002 176.600 -0.340 0.000 1.047 170 K CA 0.896 56.837 56.287 -0.576 0.000 0.942 170 K CB 0.319 32.166 32.500 -1.087 0.000 0.739 170 K HN -0.589 7.255 8.250 -0.647 0.019 0.457 171 Y N 0.187 120.429 120.300 -0.096 0.000 2.442 171 Y HA 0.048 nan 4.550 nan 0.000 0.330 171 Y C -0.854 175.030 175.900 -0.026 0.000 1.129 171 Y CA -2.610 55.480 58.100 -0.017 0.000 1.365 171 Y CB -1.426 37.050 38.460 0.026 0.000 1.233 171 Y HN -0.612 7.366 8.280 -0.450 0.033 0.529 172 P HA -0.286 nan 4.420 nan 0.000 0.216 172 P C 0.503 177.842 177.300 0.065 0.000 1.150 172 P CA 2.727 65.871 63.100 0.072 0.000 0.843 172 P CB 0.135 31.869 31.700 0.057 0.000 0.787 173 S N -3.772 111.974 115.700 0.077 0.000 2.442 173 S HA -0.194 nan 4.470 nan 0.000 0.236 173 S C 0.246 174.881 174.600 0.058 0.000 1.007 173 S CA 2.188 60.418 58.200 0.050 0.000 0.965 173 S CB -0.016 63.202 63.200 0.031 0.000 0.773 173 S HN 0.363 8.731 8.310 0.097 0.000 0.504 174 V N 2.202 122.167 119.914 0.085 0.000 2.481 174 V HA 0.169 nan 4.120 nan 0.000 0.286 174 V C -0.573 175.547 176.094 0.043 0.000 1.042 174 V CA -0.939 61.405 62.300 0.073 0.000 0.928 174 V CB 0.922 32.808 31.823 0.105 0.000 0.986 174 V HN -0.730 7.363 8.190 0.116 0.166 0.462 175 I N 7.136 127.729 120.570 0.039 0.000 2.421 175 I HA 0.009 nan 4.170 nan 0.000 0.291 175 I C -1.513 174.616 176.117 0.021 0.000 1.089 175 I CA 0.212 61.529 61.300 0.029 0.000 1.354 175 I CB -0.019 38.005 38.000 0.040 0.000 1.413 175 I HN 0.331 8.569 8.210 0.047 0.000 0.513 176 A N 8.450 131.268 122.820 -0.002 0.000 2.260 176 A HA 0.662 nan 4.320 nan 0.000 0.308 176 A C -1.618 175.963 177.584 -0.006 0.000 1.254 176 A CA -1.373 50.652 52.037 -0.020 0.000 0.874 176 A CB 1.021 19.981 19.000 -0.067 0.000 1.153 176 A HN 0.132 8.530 8.150 -0.007 -0.252 0.527 177 V N 4.150 124.074 119.914 0.016 0.000 2.398 177 V HA 0.619 nan 4.120 nan 0.000 0.286 177 V C -0.286 175.826 176.094 0.029 0.000 1.026 177 V CA -1.556 60.763 62.300 0.032 0.000 0.868 177 V CB 1.670 33.531 31.823 0.063 0.000 0.982 177 V HN 0.328 8.533 8.190 0.023 0.000 0.443 178 G N 4.880 113.688 108.800 0.014 0.000 2.531 178 G HA2 0.725 nan 3.960 nan 0.000 0.313 178 G HA3 0.725 nan 3.960 nan 0.000 0.313 178 G C -2.778 172.132 174.900 0.017 0.000 1.238 178 G CA -1.902 43.197 45.100 -0.001 0.000 0.994 178 G HN 0.461 8.759 8.290 0.014 0.000 0.493 179 A N -1.766 121.046 122.820 -0.013 0.000 2.331 179 A HA 0.932 nan 4.320 nan 0.000 0.320 179 A C -1.432 176.118 177.584 -0.057 0.000 1.138 179 A CA -1.664 50.373 52.037 0.000 0.000 0.790 179 A CB 1.916 20.946 19.000 0.050 0.000 1.206 179 A HN 0.122 8.230 8.150 -0.070 0.000 0.470 180 V N -2.763 117.157 119.914 0.009 0.000 3.019 180 V HA 0.865 nan 4.120 nan 0.000 0.317 180 V C -1.616 174.518 176.094 0.067 0.000 1.094 180 V CA -3.569 58.752 62.300 0.035 0.000 1.000 180 V CB 2.979 34.864 31.823 0.102 0.000 1.060 180 V HN 0.101 8.307 8.190 0.027 0.000 0.443 181 D N 0.582 121.015 120.400 0.056 0.000 2.530 181 D HA 0.305 nan 4.640 nan 0.000 0.282 181 D C 2.000 178.321 176.300 0.034 0.000 1.204 181 D CA -1.111 52.927 54.000 0.063 0.000 1.093 181 D CB 1.229 42.025 40.800 -0.007 0.000 1.154 181 D HN 0.114 8.504 8.370 0.032 0.000 0.593 182 S N -1.331 114.261 115.700 -0.179 0.000 2.419 182 S HA -0.215 nan 4.470 nan 0.000 0.235 182 S C 0.961 175.515 174.600 -0.078 0.000 1.019 182 S CA 3.381 61.434 58.200 -0.245 0.000 0.982 182 S CB -0.078 62.844 63.200 -0.463 0.000 0.789 182 S HN 0.362 8.497 8.310 -0.292 0.000 0.490 183 S N -1.118 114.548 115.700 -0.057 0.000 2.583 183 S HA 0.153 nan 4.470 nan 0.000 0.239 183 S C -0.401 174.200 174.600 0.001 0.000 0.966 183 S CA -0.329 57.855 58.200 -0.027 0.000 0.973 183 S CB 0.476 63.656 63.200 -0.034 0.000 0.794 183 S HN -0.646 7.799 8.310 -0.068 -0.177 0.463 184 N N -0.649 118.068 118.700 0.028 0.000 2.725 184 N HA -0.350 nan 4.740 nan 0.000 0.249 184 N C -1.417 174.154 175.510 0.101 0.000 1.103 184 N CA 1.707 54.792 53.050 0.057 0.000 0.707 184 N CB -1.654 36.843 38.487 0.017 0.000 1.043 184 N HN -0.119 8.200 8.380 0.032 0.080 0.553 185 Q N -1.735 118.116 119.800 0.085 0.000 2.241 185 Q HA 0.218 nan 4.340 nan 0.000 0.254 185 Q C -1.236 174.818 176.000 0.090 0.000 0.917 185 Q CA -1.352 54.515 55.803 0.107 0.000 0.919 185 Q CB 1.927 30.684 28.738 0.031 0.000 1.237 185 Q HN -0.619 7.909 8.270 0.049 -0.229 0.434 186 R N 6.432 126.981 120.500 0.082 0.000 2.522 186 R HA -0.181 nan 4.340 nan 0.000 0.284 186 R C -0.621 175.556 176.300 -0.206 0.000 1.032 186 R CA 0.371 56.374 56.100 -0.163 0.000 1.049 186 R CB 0.553 30.593 30.300 -0.434 0.000 0.956 186 R HN -0.301 8.095 8.270 0.210 0.000 0.422 187 A N 6.418 129.043 122.820 -0.326 0.000 2.440 187 A HA 0.179 nan 4.320 nan 0.000 0.251 187 A C 1.209 178.456 177.584 -0.562 0.000 1.089 187 A CA -0.156 51.564 52.037 -0.528 0.000 0.779 187 A CB 0.958 19.339 19.000 -1.031 0.000 1.022 187 A HN 0.306 8.265 8.150 -0.318 0.000 0.492 188 S N 4.518 120.002 115.700 -0.361 0.000 2.420 188 S HA -0.410 nan 4.470 nan 0.000 0.237 188 S C 0.859 175.387 174.600 -0.120 0.000 1.023 188 S CA 3.239 61.333 58.200 -0.176 0.000 0.991 188 S CB -0.075 63.097 63.200 -0.048 0.000 0.792 188 S HN 0.629 8.778 8.310 -0.268 0.000 0.488 189 F N -4.574 115.379 119.950 0.005 0.000 2.743 189 F HA 0.280 nan 4.527 nan 0.000 0.297 189 F C -0.197 175.602 175.800 -0.000 0.000 1.131 189 F CA -2.807 55.196 58.000 0.006 0.000 1.426 189 F CB -0.583 38.422 39.000 0.008 0.000 1.116 189 F HN -0.710 7.072 8.300 -0.792 0.043 0.583 190 S N 2.277 117.860 115.700 -0.195 0.000 2.525 190 S HA -0.167 nan 4.470 nan 0.000 0.285 190 S C -0.245 174.348 174.600 -0.012 0.000 1.283 190 S CA 0.612 58.777 58.200 -0.058 0.000 1.072 190 S CB 0.323 63.385 63.200 -0.230 0.000 0.867 190 S HN -0.135 7.717 8.310 -0.488 0.166 0.492 191 S N 8.525 124.232 115.700 0.012 0.000 2.562 191 S HA 0.297 nan 4.470 nan 0.000 0.281 191 S C -0.335 174.193 174.600 -0.120 0.000 1.333 191 S CA 1.553 59.730 58.200 -0.038 0.000 1.052 191 S CB 0.553 63.725 63.200 -0.047 0.000 0.884 191 S HN -0.027 8.310 8.310 0.045 0.000 0.506 192 V N -3.227 116.582 119.914 -0.175 0.000 3.019 192 V HA 0.915 nan 4.120 nan 0.000 0.317 192 V C -1.317 174.376 176.094 -0.669 0.000 1.094 192 V CA -2.722 59.346 62.300 -0.387 0.000 1.000 192 V CB 2.584 34.225 31.823 -0.304 0.000 1.060 192 V HN 0.591 8.710 8.190 -0.117 0.000 0.443 193 G N -1.363 106.725 108.800 -1.187 0.000 2.347 193 G HA2 0.033 nan 3.960 nan 0.000 0.321 193 G HA3 0.033 nan 3.960 nan 0.000 0.321 193 G C -3.274 171.163 174.900 -0.772 0.000 1.412 193 G CA 0.861 45.238 45.100 -1.205 0.000 0.990 193 G HN 0.320 7.902 8.290 -1.180 0.000 0.637 194 P HA -0.114 nan 4.420 nan 0.000 0.223 194 P C -0.857 176.349 177.300 -0.156 0.000 1.144 194 P CA 1.919 64.906 63.100 -0.188 0.000 0.783 194 P CB 0.203 31.868 31.700 -0.057 0.000 0.771 195 E N -4.327 115.758 120.200 -0.191 0.000 2.479 195 E HA -0.029 nan 4.350 nan 0.000 0.193 195 E C -0.484 176.036 176.600 -0.134 0.000 1.049 195 E CA -0.160 56.151 56.400 -0.148 0.000 0.870 195 E CB -0.279 29.314 29.700 -0.180 0.000 0.944 195 E HN 0.219 8.358 8.360 -0.253 0.069 0.492 196 L N 0.424 121.551 121.223 -0.159 0.000 2.418 196 L HA -0.150 nan 4.340 nan 0.000 0.274 196 L C -0.776 176.055 176.870 -0.066 0.000 1.135 196 L CA 0.913 55.679 54.840 -0.123 0.000 0.870 196 L CB 0.427 42.384 42.059 -0.171 0.000 1.154 196 L HN -0.794 7.233 8.230 -0.207 0.078 0.462 197 D N 6.086 126.466 120.400 -0.033 0.000 2.566 197 D HA 0.255 nan 4.640 nan 0.000 0.253 197 D C -0.964 175.346 176.300 0.016 0.000 0.992 197 D CA 2.432 56.428 54.000 -0.006 0.000 0.940 197 D CB 2.266 43.066 40.800 0.000 0.000 1.095 197 D HN 0.242 8.592 8.370 -0.033 0.000 0.480 198 V N -7.642 112.287 119.914 0.024 0.000 3.202 198 V HA 0.871 nan 4.120 nan 0.000 0.306 198 V C -1.929 174.195 176.094 0.050 0.000 1.283 198 V CA -2.023 60.304 62.300 0.045 0.000 1.065 198 V CB 4.060 35.911 31.823 0.047 0.000 1.079 198 V HN -0.568 7.631 8.190 0.015 0.000 0.448 199 M N -1.046 118.594 119.600 0.067 0.000 2.535 199 M HA 0.953 nan 4.480 nan 0.000 0.314 199 M C -1.840 174.486 176.300 0.044 0.000 1.153 199 M CA -2.146 53.193 55.300 0.065 0.000 0.924 199 M CB 3.565 36.236 32.600 0.119 0.000 1.710 199 M HN 0.340 8.672 8.290 0.071 0.000 0.451 200 A N -0.103 122.727 122.820 0.016 0.000 2.594 200 A HA 0.725 nan 4.320 nan 0.000 0.291 200 A C -3.367 174.142 177.584 -0.126 0.000 1.105 200 A CA -2.409 49.591 52.037 -0.061 0.000 0.694 200 A CB 1.771 20.748 19.000 -0.039 0.000 1.291 200 A HN 0.514 8.679 8.150 0.024 0.000 0.410 201 P HA -0.097 nan 4.420 nan 0.000 0.263 201 P C -1.064 176.168 177.300 -0.113 0.000 1.195 201 P CA 1.174 64.145 63.100 -0.215 0.000 0.762 201 P CB -0.261 31.196 31.700 -0.405 0.000 0.799 202 G N 0.885 109.745 108.800 0.101 0.000 4.299 202 G HA2 0.259 nan 3.960 nan 0.000 0.290 202 G HA3 0.259 nan 3.960 nan 0.000 0.290 202 G C -2.426 172.664 174.900 0.317 0.000 1.019 202 G CA 0.120 45.348 45.100 0.213 0.000 0.790 202 G HN 0.401 8.767 8.290 0.128 0.000 0.452 203 V N 0.257 120.358 119.914 0.312 0.000 2.525 203 V HA 0.585 nan 4.120 nan 0.000 0.299 203 V C -1.027 175.275 176.094 0.346 0.000 1.034 203 V CA -2.123 60.370 62.300 0.321 0.000 0.863 203 V CB 1.777 33.733 31.823 0.221 0.000 0.999 203 V HN -0.784 7.602 8.190 0.326 0.000 0.423 204 S N 5.319 121.199 115.700 0.300 0.000 3.697 204 S HA -0.380 nan 4.470 nan 0.000 0.388 204 S C -0.800 174.002 174.600 0.336 0.000 0.941 204 S CA 1.064 59.437 58.200 0.288 0.000 1.247 204 S CB -0.687 62.656 63.200 0.239 0.000 0.904 204 S HN 0.781 9.613 8.310 0.279 -0.355 0.518 205 I N 2.370 123.117 120.570 0.295 0.000 2.301 205 I HA -0.013 nan 4.170 nan 0.000 0.292 205 I C -0.714 175.543 176.117 0.233 0.000 1.046 205 I CA -1.795 59.650 61.300 0.241 0.000 1.282 205 I CB -0.916 37.261 38.000 0.296 0.000 1.409 205 I HN 0.318 8.707 8.210 0.299 0.000 0.484 206 Q N 7.467 127.342 119.800 0.124 0.000 2.296 206 Q HA 0.191 nan 4.340 nan 0.000 0.262 206 Q C -1.036 174.910 176.000 -0.090 0.000 0.981 206 Q CA -0.196 55.648 55.803 0.069 0.000 0.905 206 Q CB 0.220 28.987 28.738 0.048 0.000 1.186 206 Q HN 0.435 8.764 8.270 0.098 0.000 0.399 207 S N 2.556 118.112 115.700 -0.240 0.000 2.752 207 S HA 0.309 nan 4.470 nan 0.000 0.284 207 S C -2.052 172.361 174.600 -0.312 0.000 1.189 207 S CA -1.274 56.641 58.200 -0.476 0.000 0.835 207 S CB 2.549 65.059 63.200 -1.148 0.000 1.192 207 S HN 0.307 8.557 8.310 -0.101 0.000 0.506 208 T N -0.178 114.156 114.554 -0.366 0.000 2.919 208 T HA 0.239 nan 4.350 nan 0.000 0.302 208 T C -0.352 174.108 174.700 -0.399 0.000 1.031 208 T CA -0.395 61.401 62.100 -0.507 0.000 1.127 208 T CB -0.169 68.219 68.868 -0.800 0.000 0.952 208 T HN 0.255 8.233 8.240 -0.437 0.000 0.540 209 L N 3.086 124.124 121.223 -0.308 0.000 2.333 209 L HA 0.642 nan 4.340 nan 0.000 0.263 209 L C -2.094 174.779 176.870 0.005 0.000 1.014 209 L CA -3.118 51.660 54.840 -0.104 0.000 0.820 209 L CB 2.833 44.863 42.059 -0.048 0.000 1.352 209 L HN 0.456 8.339 8.230 -0.383 0.117 0.421 210 P HA -0.201 nan 4.420 nan 0.000 0.266 210 P C 0.057 177.375 177.300 0.029 0.000 1.186 210 P CA 0.993 64.131 63.100 0.063 0.000 0.767 210 P CB 0.076 31.807 31.700 0.052 0.000 0.820 211 G N 2.746 111.543 108.800 -0.004 0.000 2.198 211 G HA2 -0.496 nan 3.960 nan 0.000 0.257 211 G HA3 -0.496 nan 3.960 nan 0.000 0.257 211 G C -0.560 174.254 174.900 -0.143 0.000 1.042 211 G CA 0.171 45.236 45.100 -0.059 0.000 0.791 211 G HN 0.187 8.711 8.290 0.010 -0.228 0.502 212 N N -2.856 115.654 118.700 -0.317 0.000 2.725 212 N HA -0.498 nan 4.740 nan 0.000 0.251 212 N C -1.185 174.127 175.510 -0.331 0.000 1.031 212 N CA 1.393 54.074 53.050 -0.615 0.000 0.720 212 N CB -0.616 37.621 38.487 -0.416 0.000 0.930 212 N HN 0.048 8.284 8.380 -0.240 0.000 0.543 213 K N -3.213 117.055 120.400 -0.221 0.000 2.303 213 K HA 0.336 nan 4.320 nan 0.000 0.233 213 K C -1.823 174.499 176.600 -0.464 0.000 1.046 213 K CA -1.477 54.710 56.287 -0.166 0.000 0.895 213 K CB 3.315 35.793 32.500 -0.037 0.000 1.220 213 K HN -0.569 7.588 8.250 -0.120 0.020 0.470 214 Y N -3.449 116.897 120.300 0.077 0.000 2.562 214 Y HA 0.602 nan 4.550 nan 0.000 0.345 214 Y C -0.643 175.258 175.900 0.002 0.000 1.045 214 Y CA -1.045 57.062 58.100 0.012 0.000 1.028 214 Y CB 4.000 42.464 38.460 0.007 0.000 1.297 214 Y HN -0.029 8.326 8.280 0.126 0.000 0.463 215 G N -1.552 107.316 108.800 0.114 0.000 2.632 215 G HA2 0.171 nan 3.960 nan 0.000 0.292 215 G HA3 0.171 nan 3.960 nan 0.000 0.292 215 G C -3.298 171.651 174.900 0.081 0.000 1.465 215 G CA -0.133 45.011 45.100 0.072 0.000 0.824 215 G HN 0.658 8.997 8.290 0.082 0.000 0.509 216 A N 1.262 124.160 122.820 0.130 0.000 2.260 216 A HA 0.569 nan 4.320 nan 0.000 0.308 216 A C -1.078 176.674 177.584 0.281 0.000 1.254 216 A CA -0.621 51.537 52.037 0.202 0.000 0.874 216 A CB 1.091 20.207 19.000 0.192 0.000 1.153 216 A HN 0.145 8.380 8.150 0.142 0.000 0.527 217 Y N 2.359 122.675 120.300 0.027 0.000 2.602 217 Y HA 0.187 nan 4.550 nan 0.000 0.342 217 Y C -1.855 174.051 175.900 0.009 0.000 1.029 217 Y CA -3.384 54.645 58.100 -0.119 0.000 1.080 217 Y CB 4.126 42.307 38.460 -0.464 0.000 1.284 217 Y HN 0.281 8.714 8.280 0.255 0.000 0.485 218 N N -0.380 118.405 118.700 0.143 0.000 2.314 218 N HA 0.587 nan 4.740 nan 0.000 0.304 218 N C -0.715 174.774 175.510 -0.035 0.000 1.073 218 N CA -1.144 51.985 53.050 0.133 0.000 0.822 218 N CB 2.138 40.686 38.487 0.102 0.000 1.280 218 N HN 0.151 8.554 8.380 0.038 0.000 0.489 219 G N 0.374 109.258 108.800 0.140 0.000 2.358 219 G HA2 -0.024 nan 3.960 nan 0.000 0.303 219 G HA3 -0.024 nan 3.960 nan 0.000 0.303 219 G C -1.257 173.824 174.900 0.302 0.000 1.537 219 G CA 0.312 45.444 45.100 0.053 0.000 0.928 219 G HN 0.443 8.965 8.290 0.386 0.000 0.656 223 A N 1.515 124.489 122.820 0.257 0.000 1.858 223 A HA -0.254 nan 4.320 nan 0.000 0.216 223 A C 1.835 179.570 177.584 0.252 0.000 1.190 223 A CA 3.001 55.174 52.037 0.226 0.000 0.617 223 A CB -0.317 18.761 19.000 0.130 0.000 0.827 223 A HN -0.199 7.988 8.150 0.217 0.093 0.443 224 S N -1.249 114.555 115.700 0.173 0.000 2.368 224 S HA -0.193 nan 4.470 nan 0.000 0.226 224 S C -0.764 173.908 174.600 0.120 0.000 1.044 224 S CA 5.196 63.475 58.200 0.131 0.000 1.062 224 S CB -1.916 61.349 63.200 0.108 0.000 0.931 224 S HN 0.065 8.470 8.310 0.158 0.000 0.440 225 P HA -0.107 nan 4.420 nan 0.000 0.221 225 P C 1.898 179.184 177.300 -0.024 0.000 1.145 225 P CA 2.359 65.463 63.100 0.006 0.000 0.795 225 P CB -0.454 31.211 31.700 -0.058 0.000 0.775 226 H N -0.714 118.374 119.070 0.030 0.000 2.357 226 H HA -0.212 nan 4.556 nan 0.000 0.301 226 H C 2.644 177.992 175.328 0.035 0.000 1.082 226 H CA 5.007 61.069 56.048 0.023 0.000 1.342 226 H CB -0.219 29.552 29.762 0.015 0.000 1.389 226 H HN -0.178 8.078 8.280 0.224 0.158 0.511 227 V N -0.368 119.648 119.914 0.169 0.000 2.407 227 V HA -0.338 nan 4.120 nan 0.000 0.245 227 V C 1.535 177.683 176.094 0.090 0.000 1.041 227 V CA 3.717 66.086 62.300 0.115 0.000 1.040 227 V CB -1.100 30.782 31.823 0.099 0.000 0.671 227 V HN -0.288 7.916 8.190 0.182 0.095 0.455 228 A N -1.065 121.803 122.820 0.080 0.000 1.908 228 A HA -0.323 nan 4.320 nan 0.000 0.218 228 A C 2.106 179.727 177.584 0.062 0.000 1.181 228 A CA 3.577 55.655 52.037 0.069 0.000 0.627 228 A CB -0.802 18.236 19.000 0.063 0.000 0.818 228 A HN 0.160 8.360 8.150 0.084 0.000 0.445 229 G N -3.188 105.643 108.800 0.051 0.000 2.408 229 G HA2 -0.329 nan 3.960 nan 0.000 0.217 229 G HA3 -0.329 nan 3.960 nan 0.000 0.217 229 G C 0.745 175.685 174.900 0.068 0.000 1.150 229 G CA 1.263 46.392 45.100 0.048 0.000 0.776 229 G HN 0.040 8.244 8.290 0.041 0.110 0.542 230 A N 1.692 124.557 122.820 0.076 0.000 1.933 230 A HA -0.211 nan 4.320 nan 0.000 0.218 230 A C 1.689 179.316 177.584 0.072 0.000 1.175 230 A CA 2.836 54.918 52.037 0.075 0.000 0.628 230 A CB -0.768 18.281 19.000 0.081 0.000 0.814 230 A HN -0.183 8.016 8.150 0.081 0.000 0.444 231 A N -2.385 120.480 122.820 0.076 0.000 1.933 231 A HA -0.300 nan 4.320 nan 0.000 0.218 231 A C 1.768 179.393 177.584 0.068 0.000 1.175 231 A CA 2.896 54.981 52.037 0.080 0.000 0.628 231 A CB -0.723 18.325 19.000 0.080 0.000 0.814 231 A HN -0.022 8.174 8.150 0.077 0.000 0.444 232 A N -1.860 120.999 122.820 0.064 0.000 1.930 232 A HA -0.240 nan 4.320 nan 0.000 0.217 232 A C 2.178 179.792 177.584 0.049 0.000 1.175 232 A CA 2.826 54.898 52.037 0.058 0.000 0.627 232 A CB -0.717 18.321 19.000 0.064 0.000 0.815 232 A HN -0.452 7.660 8.150 0.067 0.079 0.443 233 L N -1.832 119.424 121.223 0.055 0.000 2.072 233 L HA -0.376 nan 4.340 nan 0.000 0.205 233 L C 2.123 178.972 176.870 -0.035 0.000 1.079 233 L CA 2.905 57.776 54.840 0.051 0.000 0.752 233 L CB -0.151 41.956 42.059 0.080 0.000 0.906 233 L HN -0.544 7.640 8.230 0.064 0.084 0.436 234 I N -0.809 119.741 120.570 -0.034 0.000 2.163 234 I HA -0.589 nan 4.170 nan 0.000 0.243 234 I C 2.051 178.068 176.117 -0.167 0.000 1.085 234 I CA 4.492 65.735 61.300 -0.095 0.000 1.347 234 I CB -0.207 37.807 38.000 0.023 0.000 1.044 234 I HN -0.412 7.806 8.210 0.013 0.000 0.408 235 L N -2.748 118.436 121.223 -0.066 0.000 2.141 235 L HA -0.367 nan 4.340 nan 0.000 0.209 235 L C 0.927 177.746 176.870 -0.085 0.000 1.094 235 L CA 2.714 57.519 54.840 -0.058 0.000 0.763 235 L CB -0.257 41.814 42.059 0.020 0.000 0.908 235 L HN -0.348 7.878 8.230 -0.007 0.000 0.437 236 S N -3.971 111.694 115.700 -0.059 0.000 2.428 236 S HA -0.199 nan 4.470 nan 0.000 0.230 236 S C 0.979 175.523 174.600 -0.093 0.000 1.014 236 S CA 2.260 60.452 58.200 -0.013 0.000 0.957 236 S CB 0.167 63.416 63.200 0.083 0.000 0.784 236 S HN -0.454 7.747 8.310 -0.034 0.088 0.499 237 K N -0.072 120.095 120.400 -0.388 0.000 2.211 237 K HA -0.121 nan 4.320 nan 0.000 0.201 237 K C 0.448 176.534 176.600 -0.857 0.000 1.052 237 K CA 0.892 56.647 56.287 -0.887 0.000 0.973 237 K CB 1.194 32.877 32.500 -1.361 0.000 0.766 237 K HN -0.626 7.306 8.250 -0.348 0.110 0.466 238 H N -1.201 117.540 119.070 -0.548 0.000 2.380 238 H HA 0.427 nan 4.556 nan 0.000 0.231 238 H C -1.695 173.401 175.328 -0.386 0.000 1.415 238 H CA -3.236 52.419 56.048 -0.654 0.000 1.433 238 H CB -0.035 28.798 29.762 -1.548 0.000 1.544 238 H HN -0.109 7.808 8.280 -0.465 0.084 0.503 239 P HA -0.226 nan 4.420 nan 0.000 0.219 239 P C 0.643 177.972 177.300 0.048 0.000 1.146 239 P CA 1.884 64.974 63.100 -0.016 0.000 0.808 239 P CB 0.131 31.824 31.700 -0.012 0.000 0.779 240 N N -3.208 115.531 118.700 0.064 0.000 2.069 240 N HA -0.211 nan 4.740 nan 0.000 0.196 240 N C 0.418 176.107 175.510 0.299 0.000 1.024 240 N CA 1.879 55.027 53.050 0.163 0.000 0.869 240 N CB 0.087 38.677 38.487 0.171 0.000 1.035 240 N HN 0.025 8.397 8.380 0.019 0.020 0.434 241 W N -0.585 120.734 121.300 0.031 0.000 2.126 241 W HA 0.083 nan 4.660 nan 0.000 0.346 241 W C 0.537 177.057 176.519 0.001 0.000 1.279 241 W CA -0.863 56.482 57.345 -0.000 0.000 1.259 241 W CB 0.322 29.771 29.460 -0.019 0.000 1.133 241 W HN -0.323 7.922 8.180 0.278 0.102 0.592 242 T N -2.195 112.470 114.554 0.185 0.000 2.847 242 T HA 0.397 nan 4.350 nan 0.000 0.279 242 T C 1.036 175.792 174.700 0.094 0.000 0.984 242 T CA -2.045 60.108 62.100 0.089 0.000 0.988 242 T CB 2.001 70.877 68.868 0.013 0.000 1.040 242 T HN 0.170 8.782 8.240 0.100 -0.313 0.528 243 N N 0.687 119.425 118.700 0.063 0.000 2.289 243 N HA -0.273 nan 4.740 nan 0.000 0.184 243 N C 1.770 177.300 175.510 0.033 0.000 1.016 243 N CA 3.058 56.144 53.050 0.059 0.000 0.872 243 N CB -1.170 37.342 38.487 0.042 0.000 0.973 243 N HN 0.651 9.062 8.380 0.050 0.000 0.433 244 T N 2.678 117.232 114.554 -0.001 0.000 2.777 244 T HA -0.227 nan 4.350 nan 0.000 0.266 244 T C 2.277 176.930 174.700 -0.078 0.000 1.040 244 T CA 4.619 66.698 62.100 -0.035 0.000 1.141 244 T CB -0.695 68.142 68.868 -0.052 0.000 0.868 244 T HN -0.104 8.117 8.240 -0.000 0.019 0.444 245 Q N 1.084 120.806 119.800 -0.131 0.000 2.123 245 Q HA -0.246 nan 4.340 nan 0.000 0.199 245 Q C 2.178 178.101 176.000 -0.127 0.000 0.966 245 Q CA 3.379 58.999 55.803 -0.305 0.000 0.845 245 Q CB -0.166 28.174 28.738 -0.664 0.000 0.907 245 Q HN -0.470 7.659 8.270 -0.095 0.084 0.439 246 V N 0.857 120.839 119.914 0.113 0.000 2.261 246 V HA -0.462 nan 4.120 nan 0.000 0.246 246 V C 1.676 177.836 176.094 0.110 0.000 1.047 246 V CA 4.679 67.114 62.300 0.226 0.000 1.015 246 V CB -0.861 31.090 31.823 0.213 0.000 0.642 246 V HN -0.221 8.040 8.190 0.118 0.000 0.446 247 R N -1.173 119.361 120.500 0.058 0.000 2.080 247 R HA -0.476 nan 4.340 nan 0.000 0.236 247 R C 2.195 178.505 176.300 0.015 0.000 1.137 247 R CA 3.789 59.911 56.100 0.036 0.000 0.943 247 R CB -0.137 30.175 30.300 0.020 0.000 0.846 247 R HN 0.080 8.380 8.270 0.051 0.000 0.431 248 S N -0.623 115.062 115.700 -0.024 0.000 2.383 248 S HA -0.299 nan 4.470 nan 0.000 0.229 248 S C 2.403 176.986 174.600 -0.028 0.000 1.030 248 S CA 3.916 62.089 58.200 -0.045 0.000 1.002 248 S CB -0.687 62.454 63.200 -0.099 0.000 0.829 248 S HN -0.221 8.064 8.310 -0.043 0.000 0.467 249 S N 2.459 118.152 115.700 -0.012 0.000 2.368 249 S HA -0.217 nan 4.470 nan 0.000 0.224 249 S C 2.320 176.959 174.600 0.064 0.000 1.029 249 S CA 3.533 61.759 58.200 0.044 0.000 0.988 249 S CB -0.276 63.032 63.200 0.180 0.000 0.838 249 S HN -0.005 8.281 8.310 -0.019 0.013 0.462 250 L N 0.834 122.100 121.223 0.071 0.000 2.017 250 L HA -0.339 nan 4.340 nan 0.000 0.208 250 L C 2.197 179.094 176.870 0.045 0.000 1.073 250 L CA 3.332 58.211 54.840 0.065 0.000 0.745 250 L CB 0.044 42.144 42.059 0.069 0.000 0.894 250 L HN -0.171 8.104 8.230 0.075 0.000 0.432 251 E N -1.716 118.503 120.200 0.032 0.000 2.150 251 E HA -0.301 nan 4.350 nan 0.000 0.193 251 E C 2.371 178.982 176.600 0.018 0.000 0.985 251 E CA 3.111 59.525 56.400 0.023 0.000 0.814 251 E CB -0.031 29.677 29.700 0.014 0.000 0.752 251 E HN -0.209 8.169 8.360 0.030 0.000 0.466 252 N N -1.764 116.943 118.700 0.012 0.000 2.416 252 N HA 0.012 nan 4.740 nan 0.000 0.177 252 N C 1.545 177.063 175.510 0.014 0.000 1.036 252 N CA 2.188 55.242 53.050 0.006 0.000 0.901 252 N CB 0.367 38.850 38.487 -0.008 0.000 0.976 252 N HN 0.035 8.421 8.380 0.011 0.000 0.444 253 T N -5.193 109.376 114.554 0.025 0.000 3.145 253 T HA 0.332 nan 4.350 nan 0.000 0.255 253 T C 0.040 174.756 174.700 0.028 0.000 1.039 253 T CA -1.328 60.789 62.100 0.029 0.000 0.928 253 T CB -0.196 68.697 68.868 0.042 0.000 1.029 253 T HN -0.600 7.658 8.240 0.030 0.000 0.554 254 T N -0.039 114.530 114.554 0.026 0.000 2.813 254 T HA 0.044 nan 4.350 nan 0.000 0.297 254 T C 0.567 175.276 174.700 0.015 0.000 1.036 254 T CA -0.941 61.174 62.100 0.025 0.000 1.044 254 T CB 0.573 69.460 68.868 0.030 0.000 0.993 254 T HN -0.691 7.499 8.240 0.024 0.065 0.535 255 T N 5.653 120.214 114.554 0.011 0.000 2.728 255 T HA 0.151 nan 4.350 nan 0.000 0.296 255 T C -0.700 173.991 174.700 -0.016 0.000 0.940 255 T CA 0.301 62.399 62.100 -0.003 0.000 1.013 255 T CB 0.205 69.071 68.868 -0.003 0.000 0.912 255 T HN 0.354 8.495 8.240 0.017 0.109 0.484 256 K N 7.696 128.081 120.400 -0.025 0.000 2.379 256 K HA 0.047 nan 4.320 nan 0.000 0.284 256 K C -1.129 175.410 176.600 -0.102 0.000 1.044 256 K CA 0.210 56.473 56.287 -0.040 0.000 0.974 256 K CB -0.105 32.379 32.500 -0.027 0.000 0.962 256 K HN 0.360 8.598 8.250 -0.019 0.000 0.474 257 L N 3.746 124.858 121.223 -0.186 0.000 2.665 257 L HA 0.265 nan 4.340 nan 0.000 0.201 257 L C 0.157 176.731 176.870 -0.494 0.000 1.805 257 L CA -0.804 53.790 54.840 -0.409 0.000 3.015 257 L CB 0.837 42.518 42.059 -0.631 0.000 2.866 257 L HN -0.011 8.136 8.230 -0.137 0.000 0.765 258 G N -1.618 106.629 108.800 -0.922 0.000 2.735 258 G HA2 -0.170 nan 3.960 nan 0.000 0.192 258 G HA3 -0.170 nan 3.960 nan 0.000 0.192 258 G C -1.399 173.528 174.900 0.045 0.000 1.547 258 G CA 0.472 45.376 45.100 -0.327 0.000 1.080 258 G HN -0.419 6.627 8.290 -2.074 0.000 0.569 259 D N -0.538 120.039 120.400 0.294 0.000 2.414 259 D HA -0.022 nan 4.640 nan 0.000 0.242 259 D C 1.142 177.663 176.300 0.368 0.000 1.129 259 D CA 0.247 54.442 54.000 0.326 0.000 0.885 259 D CB 1.334 42.374 40.800 0.399 0.000 1.198 259 D HN -0.030 8.539 8.370 0.333 0.000 0.437 260 S N 6.921 122.757 115.700 0.227 0.000 2.400 260 S HA -0.318 nan 4.470 nan 0.000 0.232 260 S C 1.570 176.232 174.600 0.102 0.000 1.025 260 S CA 2.719 61.014 58.200 0.159 0.000 0.993 260 S CB -0.152 63.107 63.200 0.098 0.000 0.808 260 S HN 0.437 8.855 8.310 0.179 0.000 0.478 261 F N 3.730 123.651 119.950 -0.048 0.000 2.161 261 F HA -0.398 nan 4.527 nan 0.000 0.300 261 F C 0.772 176.329 175.800 -0.406 0.000 1.089 261 F CA 3.842 61.678 58.000 -0.273 0.000 1.282 261 F CB 0.420 39.155 39.000 -0.441 0.000 1.010 261 F HN -0.647 8.020 8.300 0.272 -0.204 0.485 262 Y N -5.837 114.543 120.300 0.134 0.000 2.524 262 Y HA -0.211 nan 4.550 nan 0.000 0.270 262 Y C 0.753 176.468 175.900 -0.309 0.000 1.094 262 Y CA 2.710 60.751 58.100 -0.098 0.000 1.276 262 Y CB 0.891 39.309 38.460 -0.069 0.000 1.130 262 Y HN -0.167 8.198 8.280 0.348 0.123 0.536 263 Y N -5.806 114.574 120.300 0.133 0.000 2.527 263 Y HA 0.044 nan 4.550 nan 0.000 0.247 263 Y C -0.116 175.798 175.900 0.024 0.000 1.138 263 Y CA 0.262 58.404 58.100 0.070 0.000 1.228 263 Y CB 2.632 41.141 38.460 0.082 0.000 1.252 263 Y HN -0.263 8.144 8.280 0.365 0.092 0.531 264 G N 0.932 109.807 108.800 0.125 0.000 2.594 264 G HA2 -0.564 nan 3.960 nan 0.000 0.297 264 G HA3 -0.564 nan 3.960 nan 0.000 0.297 264 G C 0.391 175.345 174.900 0.090 0.000 1.273 264 G CA 0.999 46.138 45.100 0.064 0.000 0.974 264 G HN -0.135 8.123 8.290 0.081 0.080 0.552 265 K N 3.345 123.781 120.400 0.061 0.000 2.365 265 K HA -0.131 nan 4.320 nan 0.000 0.199 265 K C 0.497 177.132 176.600 0.057 0.000 1.045 265 K CA 0.441 56.759 56.287 0.051 0.000 0.962 265 K CB 0.445 32.965 32.500 0.034 0.000 0.759 265 K HN 0.162 8.329 8.250 0.046 0.110 0.469 266 G N -2.429 106.422 108.800 0.085 0.000 2.331 266 G HA2 -0.266 nan 3.960 nan 0.000 0.479 266 G HA3 -0.266 nan 3.960 nan 0.000 0.479 266 G C -2.250 172.695 174.900 0.075 0.000 1.262 266 G CA -0.678 44.467 45.100 0.076 0.000 1.029 266 G HN -0.565 7.749 8.290 0.107 0.041 0.487 267 L N 1.513 122.768 121.223 0.054 0.000 2.313 267 L HA 0.549 nan 4.340 nan 0.000 0.282 267 L C 0.194 177.086 176.870 0.038 0.000 1.092 267 L CA -0.877 53.992 54.840 0.048 0.000 0.831 267 L CB 1.101 43.182 42.059 0.037 0.000 1.159 267 L HN 0.197 8.446 8.230 0.032 0.000 0.442 268 I N 3.923 124.517 120.570 0.041 0.000 2.892 268 I HA -0.129 nan 4.170 nan 0.000 0.287 268 I C -1.530 174.608 176.117 0.036 0.000 1.205 268 I CA 0.741 62.066 61.300 0.042 0.000 1.409 268 I CB 0.361 38.392 38.000 0.052 0.000 1.367 268 I HN -0.006 8.229 8.210 0.042 0.000 0.597 269 N N 5.751 124.473 118.700 0.037 0.000 2.617 269 N HA 0.160 nan 4.740 nan 0.000 0.263 269 N C -0.984 174.548 175.510 0.036 0.000 1.074 269 N CA -0.866 52.203 53.050 0.031 0.000 0.841 269 N CB 0.766 39.269 38.487 0.027 0.000 1.221 269 N HN 0.039 8.444 8.380 0.041 0.000 0.529 270 V N 6.235 126.170 119.914 0.034 0.000 2.809 270 V HA -0.237 nan 4.120 nan 0.000 0.256 270 V C 0.418 176.528 176.094 0.026 0.000 1.080 270 V CA 2.461 64.783 62.300 0.036 0.000 1.102 270 V CB -0.008 31.836 31.823 0.035 0.000 0.705 270 V HN 0.674 8.882 8.190 0.029 0.000 0.475 271 Q N -0.060 119.750 119.800 0.017 0.000 2.050 271 Q HA -0.326 nan 4.340 nan 0.000 0.202 271 Q C 1.757 177.776 176.000 0.031 0.000 0.980 271 Q CA 3.495 59.308 55.803 0.017 0.000 0.840 271 Q CB -0.246 28.499 28.738 0.012 0.000 0.898 271 Q HN -0.251 8.113 8.270 0.013 -0.087 0.424 272 A N -1.616 121.226 122.820 0.037 0.000 1.897 272 A HA -0.153 nan 4.320 nan 0.000 0.215 272 A C 2.256 179.880 177.584 0.067 0.000 1.181 272 A CA 2.340 54.405 52.037 0.047 0.000 0.620 272 A CB -0.722 18.301 19.000 0.039 0.000 0.821 272 A HN -0.547 7.906 8.150 0.032 -0.285 0.443 273 A N -1.186 121.677 122.820 0.072 0.000 1.972 273 A HA -0.237 nan 4.320 nan 0.000 0.219 273 A C 1.426 179.095 177.584 0.142 0.000 1.169 273 A CA 2.442 54.544 52.037 0.108 0.000 0.635 273 A CB -0.419 18.640 19.000 0.098 0.000 0.810 273 A HN 0.019 8.204 8.150 0.058 0.000 0.446 274 A N -4.621 118.246 122.820 0.079 0.000 2.119 274 A HA -0.109 nan 4.320 nan 0.000 0.216 274 A C -0.600 177.043 177.584 0.099 0.000 1.152 274 A CA 0.051 52.105 52.037 0.029 0.000 0.708 274 A CB 0.319 19.276 19.000 -0.071 0.000 0.805 274 A HN -0.337 7.824 8.150 0.054 0.022 0.460 275 Q N 0.000 119.881 119.800 0.135 0.000 2.315 275 Q HA 0.000 nan 4.340 nan 0.000 0.214 275 Q CA 0.000 55.909 55.803 0.176 0.000 1.022 275 Q CB 0.000 28.884 28.738 0.243 0.000 1.108 275 Q HN 0.000 8.301 8.270 0.107 0.033 0.481