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 1heu_1_A DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.585 174.600 -0.025 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 2 T N -0.208 114.325 114.554 -0.035 0.000 3.043 2 T HA 0.684 5.052 4.350 0.030 0.000 0.272 2 T C 0.680 175.344 174.700 -0.060 0.000 0.990 2 T CA 0.458 62.520 62.100 -0.063 0.000 0.897 2 T CB 0.465 69.266 68.868 -0.111 0.000 1.111 2 T HN 0.879 nan 8.240 nan 0.000 0.529 3 A N 0.970 123.766 122.820 -0.039 0.000 2.546 3 A HA 0.531 4.869 4.320 0.030 0.000 0.243 3 A C 1.779 179.340 177.584 -0.037 0.000 1.063 3 A CA 0.475 52.491 52.037 -0.035 0.000 0.757 3 A CB -1.061 17.924 19.000 -0.024 0.000 0.991 3 A HN 1.527 nan 8.150 nan 0.000 0.503 4 G N 1.679 110.455 108.800 -0.040 0.000 2.184 4 G HA2 -0.249 3.729 3.960 0.030 0.000 0.264 4 G HA3 -0.249 3.729 3.960 0.030 0.000 0.264 4 G C 0.264 175.139 174.900 -0.040 0.000 0.975 4 G CA 1.017 46.094 45.100 -0.038 0.000 0.642 4 G HN 0.868 nan 8.290 nan 0.000 0.536 5 K N -0.104 120.266 120.400 -0.049 0.000 2.208 5 K HA 0.633 4.971 4.320 0.030 0.000 0.247 5 K C 0.373 176.935 176.600 -0.064 0.000 0.953 5 K CA -0.980 55.277 56.287 -0.051 0.000 0.837 5 K CB 2.606 35.076 32.500 -0.051 0.000 1.131 5 K HN 0.007 nan 8.250 nan 0.000 0.431 6 V N 3.328 123.211 119.914 -0.052 0.000 2.655 6 V HA 0.051 4.189 4.120 0.030 0.000 0.300 6 V C 0.327 176.374 176.094 -0.078 0.000 1.044 6 V CA 0.189 62.458 62.300 -0.053 0.000 1.095 6 V CB 0.152 31.959 31.823 -0.027 0.000 0.952 6 V HN 0.549 nan 8.190 nan 0.000 0.485 7 I N 5.363 125.867 120.570 -0.109 0.000 2.336 7 I HA 0.359 4.547 4.170 0.030 0.000 0.292 7 I C 0.245 176.318 176.117 -0.072 0.000 0.991 7 I CA -0.496 60.706 61.300 -0.163 0.000 1.227 7 I CB 1.247 39.016 38.000 -0.386 0.000 1.366 7 I HN 0.535 nan 8.210 nan 0.000 0.466 8 K N 6.173 126.550 120.400 -0.040 0.000 2.227 8 K HA 0.552 4.890 4.320 0.030 0.000 0.280 8 K C -0.727 175.902 176.600 0.048 0.000 1.041 8 K CA -0.426 55.873 56.287 0.020 0.000 0.905 8 K CB 1.241 33.758 32.500 0.028 0.000 1.068 8 K HN 0.782 nan 8.250 nan 0.000 0.470 9 C N 0.261 119.621 119.300 0.100 0.000 3.336 9 C HA 0.545 5.023 4.460 0.030 0.000 0.339 9 C C -1.455 173.633 174.990 0.164 0.000 1.468 9 C CA -1.388 57.724 59.018 0.157 0.000 1.287 9 C CB 1.294 29.189 27.740 0.259 0.000 1.682 9 C HN 0.501 nan 8.230 nan 0.000 0.451 10 K N 1.122 121.641 120.400 0.199 0.000 2.174 10 K HA 0.819 5.157 4.320 0.030 0.000 0.275 10 K C 0.039 176.813 176.600 0.290 0.000 1.015 10 K CA 0.295 56.724 56.287 0.237 0.000 0.933 10 K CB 1.440 34.111 32.500 0.285 0.000 1.025 10 K HN 1.227 nan 8.250 nan 0.000 0.463 11 A N 0.644 123.629 122.820 0.275 0.000 2.566 11 A HA 0.750 5.088 4.320 0.030 0.000 0.292 11 A C -1.373 176.374 177.584 0.272 0.000 1.112 11 A CA -0.710 51.504 52.037 0.296 0.000 0.707 11 A CB 1.615 20.643 19.000 0.047 0.000 1.302 11 A HN 0.565 nan 8.150 nan 0.000 0.409 12 A N 0.844 123.845 122.820 0.301 0.000 2.341 12 A HA 0.581 4.919 4.320 0.030 0.000 0.326 12 A C -0.464 177.188 177.584 0.114 0.000 1.402 12 A CA -0.303 51.796 52.037 0.103 0.000 0.957 12 A CB -0.343 18.581 19.000 -0.126 0.000 1.151 12 A HN 1.096 nan 8.150 nan 0.000 0.533 13 V N 3.488 123.410 119.914 0.014 0.000 2.465 13 V HA 0.277 4.415 4.120 0.030 0.000 0.279 13 V C -0.124 175.855 176.094 -0.190 0.000 1.045 13 V CA -0.431 61.736 62.300 -0.222 0.000 0.938 13 V CB 1.311 32.808 31.823 -0.544 0.000 0.986 13 V HN 0.754 nan 8.190 nan 0.000 0.467 14 L N 4.823 125.915 121.223 -0.218 0.000 2.264 14 L HA 0.427 4.785 4.340 0.030 0.000 0.287 14 L C 0.003 176.734 176.870 -0.232 0.000 1.039 14 L CA 0.297 54.997 54.840 -0.233 0.000 0.829 14 L CB 0.789 42.701 42.059 -0.246 0.000 1.211 14 L HN 0.734 nan 8.230 nan 0.000 0.427 15 W N 2.445 123.702 121.300 -0.072 0.000 2.640 15 W HA 0.220 4.897 4.660 0.030 0.000 0.268 15 W C 0.738 177.225 176.519 -0.054 0.000 1.263 15 W CA -0.132 57.188 57.345 -0.041 0.000 1.344 15 W CB 0.514 29.954 29.460 -0.033 0.000 1.093 15 W HN 0.478 nan 8.180 nan 0.000 0.603 16 E N 0.075 120.341 120.200 0.110 0.000 2.372 16 E HA 0.151 4.519 4.350 0.030 0.000 0.279 16 E C -1.092 175.475 176.600 -0.055 0.000 0.946 16 E CA -0.677 55.743 56.400 0.033 0.000 0.769 16 E CB 1.351 31.074 29.700 0.039 0.000 1.230 16 E HN -0.262 nan 8.360 nan 0.000 0.442 17 E N 2.076 122.244 120.200 -0.054 0.000 2.418 17 E HA 0.085 4.453 4.350 0.030 0.000 0.261 17 E C -0.513 176.034 176.600 -0.088 0.000 1.070 17 E CA 0.419 56.770 56.400 -0.082 0.000 0.931 17 E CB 0.348 30.018 29.700 -0.050 0.000 0.954 17 E HN 0.488 nan 8.360 nan 0.000 0.439 18 K N -0.229 120.106 120.400 -0.109 0.000 3.160 18 K HA -0.185 4.153 4.320 0.030 0.000 0.280 18 K C -0.528 176.008 176.600 -0.107 0.000 1.154 18 K CA 0.746 56.978 56.287 -0.092 0.000 0.822 18 K CB -0.788 31.682 32.500 -0.050 0.000 1.239 18 K HN 0.270 nan 8.250 nan 0.000 0.489 19 K N -0.108 120.195 120.400 -0.161 0.000 2.395 19 K HA 0.467 4.805 4.320 0.030 0.000 0.247 19 K C -2.643 173.804 176.600 -0.255 0.000 0.973 19 K CA -2.196 54.000 56.287 -0.152 0.000 0.828 19 K CB 1.366 33.806 32.500 -0.099 0.000 1.272 19 K HN -0.257 nan 8.250 nan 0.000 0.439 20 P HA 0.103 nan 4.420 nan 0.000 0.268 20 P C -0.392 176.753 177.300 -0.258 0.000 1.208 20 P CA -0.028 62.952 63.100 -0.199 0.000 0.777 20 P CB 0.200 31.858 31.700 -0.071 0.000 0.875 21 F N -0.190 119.651 119.950 -0.183 0.000 2.506 21 F HA 0.154 4.698 4.527 0.029 0.000 0.351 21 F C 1.516 177.263 175.800 -0.089 0.000 1.136 21 F CA 0.517 58.418 58.000 -0.165 0.000 1.298 21 F CB 0.266 39.111 39.000 -0.258 0.000 1.145 21 F HN 0.101 nan 8.300 nan 0.000 0.593 22 S N 4.013 119.803 115.700 0.150 0.000 2.448 22 S HA 0.436 4.924 4.470 0.030 0.000 0.320 22 S C -0.516 174.143 174.600 0.099 0.000 1.071 22 S CA -0.807 57.481 58.200 0.146 0.000 1.113 22 S CB -0.232 63.149 63.200 0.302 0.000 0.972 22 S HN 0.384 nan 8.310 nan 0.000 0.465 23 I N 6.169 126.759 120.570 0.032 0.000 2.347 23 I HA 0.315 4.503 4.170 0.030 0.000 0.294 23 I C 0.478 176.634 176.117 0.066 0.000 1.090 23 I CA 0.293 61.592 61.300 -0.003 0.000 1.314 23 I CB -0.257 37.677 38.000 -0.110 0.000 1.423 23 I HN 0.804 nan 8.210 nan 0.000 0.503 24 E N 4.600 124.864 120.200 0.107 0.000 2.437 24 E HA 0.372 4.740 4.350 0.030 0.000 0.280 24 E C -1.149 175.527 176.600 0.128 0.000 1.044 24 E CA -0.984 55.489 56.400 0.122 0.000 0.826 24 E CB 1.454 31.248 29.700 0.158 0.000 1.358 24 E HN 0.401 nan 8.360 nan 0.000 0.459 25 E N 1.129 121.401 120.200 0.120 0.000 2.344 25 E HA 0.283 4.651 4.350 0.030 0.000 0.270 25 E C -0.395 176.272 176.600 0.112 0.000 1.021 25 E CA -0.575 55.892 56.400 0.113 0.000 0.887 25 E CB 1.104 30.862 29.700 0.096 0.000 0.997 25 E HN 0.445 nan 8.360 nan 0.000 0.429 26 V N 0.859 120.836 119.914 0.106 0.000 3.046 26 V HA 0.553 4.691 4.120 0.030 0.000 0.316 26 V C -0.722 175.442 176.094 0.116 0.000 1.104 26 V CA -0.933 61.430 62.300 0.104 0.000 1.006 26 V CB 1.882 33.747 31.823 0.070 0.000 1.058 26 V HN 0.705 nan 8.190 nan 0.000 0.440 27 E N 1.357 121.631 120.200 0.123 0.000 2.151 27 E HA 0.612 4.980 4.350 0.030 0.000 0.275 27 E C -1.379 175.301 176.600 0.134 0.000 0.936 27 E CA -0.713 55.746 56.400 0.099 0.000 0.777 27 E CB 2.266 32.008 29.700 0.069 0.000 1.108 27 E HN 0.617 nan 8.360 nan 0.000 0.401 28 V N 2.714 122.682 119.914 0.089 0.000 2.334 28 V HA 0.371 4.509 4.120 0.030 0.000 0.281 28 V C 0.361 176.433 176.094 -0.035 0.000 1.016 28 V CA -0.780 61.551 62.300 0.051 0.000 0.832 28 V CB 1.050 32.935 31.823 0.104 0.000 0.999 28 V HN 0.797 nan 8.190 nan 0.000 0.439 29 A N 8.413 131.194 122.820 -0.066 0.000 2.406 29 A HA 0.618 4.956 4.320 0.030 0.000 0.243 29 A C -2.010 175.532 177.584 -0.071 0.000 1.082 29 A CA -0.927 51.073 52.037 -0.061 0.000 0.786 29 A CB -0.139 18.824 19.000 -0.061 0.000 1.029 29 A HN 0.646 nan 8.150 nan 0.000 0.495 30 P HA 0.240 nan 4.420 nan 0.000 0.274 30 P C -2.736 174.531 177.300 -0.054 0.000 1.237 30 P CA -1.347 61.719 63.100 -0.057 0.000 0.793 30 P CB -0.239 31.431 31.700 -0.050 0.000 0.977 31 P HA 0.154 nan 4.420 nan 0.000 0.271 31 P C -0.085 177.186 177.300 -0.049 0.000 1.216 31 P CA 0.219 63.290 63.100 -0.047 0.000 0.771 31 P CB 0.852 32.529 31.700 -0.038 0.000 0.864 32 K N 1.587 121.959 120.400 -0.048 0.000 2.440 32 K HA 0.510 4.848 4.320 0.030 0.000 0.252 32 K C 0.537 177.103 176.600 -0.057 0.000 1.044 32 K CA -0.774 55.485 56.287 -0.046 0.000 0.962 32 K CB 0.246 32.724 32.500 -0.037 0.000 1.269 32 K HN 0.485 nan 8.250 nan 0.000 0.505 33 A N 1.397 124.180 122.820 -0.062 0.000 2.565 33 A HA -0.046 4.292 4.320 0.030 0.000 0.237 33 A C -0.075 177.471 177.584 -0.063 0.000 1.053 33 A CA 0.358 52.317 52.037 -0.130 0.000 0.755 33 A CB -0.518 18.432 19.000 -0.082 0.000 0.980 33 A HN 0.889 nan 8.150 nan 0.000 0.506 34 H N -0.212 118.841 119.070 -0.028 0.000 2.862 34 H HA -0.131 4.443 4.556 0.030 0.000 0.290 34 H C -0.092 175.216 175.328 -0.034 0.000 1.211 34 H CA 1.587 57.617 56.048 -0.029 0.000 1.140 34 H CB -1.543 28.201 29.762 -0.030 0.000 1.341 34 H HN 0.897 nan 8.280 nan 0.000 0.392 35 E N -0.215 119.992 120.200 0.013 0.000 2.299 35 E HA 0.699 5.067 4.350 0.030 0.000 0.265 35 E C -0.315 176.278 176.600 -0.012 0.000 0.911 35 E CA -1.041 55.357 56.400 -0.003 0.000 0.789 35 E CB 2.992 32.678 29.700 -0.024 0.000 1.246 35 E HN -0.021 nan 8.360 nan 0.000 0.427 36 V N 1.615 121.525 119.914 -0.007 0.000 2.577 36 V HA 0.395 4.533 4.120 0.030 0.000 0.303 36 V C -0.581 175.517 176.094 0.007 0.000 1.042 36 V CA -0.801 61.499 62.300 -0.001 0.000 0.872 36 V CB 1.782 33.607 31.823 0.004 0.000 0.998 36 V HN 0.546 nan 8.190 nan 0.000 0.423 37 R N 4.364 124.873 120.500 0.015 0.000 2.294 37 R HA 0.759 5.117 4.340 0.030 0.000 0.319 37 R C -1.274 175.067 176.300 0.070 0.000 0.984 37 R CA -0.419 55.708 56.100 0.045 0.000 0.861 37 R CB 1.002 31.324 30.300 0.038 0.000 1.104 37 R HN 0.730 nan 8.270 nan 0.000 0.451 38 I N 3.822 124.435 120.570 0.072 0.000 2.465 38 I HA 0.266 4.454 4.170 0.030 0.000 0.291 38 I C -0.269 175.791 176.117 -0.095 0.000 1.014 38 I CA -0.857 60.445 61.300 0.003 0.000 1.093 38 I CB 2.022 40.001 38.000 -0.034 0.000 1.267 38 I HN 0.464 nan 8.210 nan 0.000 0.431 39 K N 7.334 127.609 120.400 -0.209 0.000 2.310 39 K HA 0.333 4.671 4.320 0.030 0.000 0.290 39 K C -0.369 175.931 176.600 -0.499 0.000 1.077 39 K CA -0.544 55.367 56.287 -0.627 0.000 0.922 39 K CB 0.584 32.813 32.500 -0.451 0.000 1.057 39 K HN 0.524 nan 8.250 nan 0.000 0.479 40 M N 4.005 123.190 119.600 -0.692 0.000 2.238 40 M HA 0.012 4.510 4.480 0.030 0.000 0.347 40 M C 0.823 176.846 176.300 -0.462 0.000 1.173 40 M CA 0.085 54.992 55.300 -0.655 0.000 1.147 40 M CB 1.416 33.305 32.600 -1.185 0.000 1.547 40 M HN 0.480 nan 8.290 nan 0.000 0.455 41 V N 1.282 121.129 119.914 -0.112 0.000 3.013 41 V HA 0.365 4.503 4.120 0.030 0.000 0.238 41 V C 0.409 176.665 176.094 0.270 0.000 1.161 41 V CA 0.720 63.068 62.300 0.080 0.000 1.170 41 V CB 0.803 32.635 31.823 0.015 0.000 0.917 41 V HN 0.921 nan 8.190 nan 0.000 0.478 42 A N -0.959 122.003 122.820 0.237 0.000 2.549 42 A HA 0.756 5.094 4.320 0.030 0.000 0.297 42 A C -0.736 176.983 177.584 0.226 0.000 1.061 42 A CA -0.153 52.004 52.037 0.201 0.000 0.690 42 A CB 2.124 21.175 19.000 0.084 0.000 1.287 42 A HN 0.044 nan 8.150 nan 0.000 0.402 43 T N 0.209 114.879 114.554 0.195 0.000 2.956 43 T HA 0.639 5.007 4.350 0.030 0.000 0.312 43 T C 0.113 174.893 174.700 0.133 0.000 1.151 43 T CA 0.334 62.560 62.100 0.209 0.000 1.024 43 T CB 1.247 70.352 68.868 0.395 0.000 1.140 43 T HN 1.649 nan 8.240 nan 0.000 0.473 44 G N 2.742 111.599 108.800 0.096 0.000 2.476 44 G HA2 0.628 4.606 3.960 0.030 0.000 0.286 44 G HA3 0.628 4.606 3.960 0.030 0.000 0.286 44 G C -0.426 174.519 174.900 0.075 0.000 1.177 44 G CA -0.691 44.435 45.100 0.044 0.000 0.870 44 G HN 0.834 nan 8.290 nan 0.000 0.528 45 I N 0.959 121.510 120.570 -0.031 0.000 2.291 45 I HA 0.202 4.390 4.170 0.030 0.000 0.290 45 I C 0.281 176.328 176.117 -0.117 0.000 1.050 45 I CA -0.379 60.838 61.300 -0.138 0.000 1.245 45 I CB 0.901 38.612 38.000 -0.482 0.000 1.405 45 I HN 0.341 nan 8.210 nan 0.000 0.478 46 C N 6.248 125.541 119.300 -0.013 0.000 2.397 46 C HA 0.397 4.875 4.460 0.030 0.000 0.343 46 C C 1.964 176.971 174.990 0.027 0.000 1.188 46 C CA -0.640 58.392 59.018 0.023 0.000 1.992 46 C CB 1.470 29.259 27.740 0.081 0.000 2.358 46 C HN 0.950 nan 8.230 nan 0.000 0.518 47 R N 2.075 122.554 120.500 -0.035 0.000 2.127 47 R HA -0.067 4.291 4.340 0.030 0.000 0.238 47 R C 2.113 178.222 176.300 -0.319 0.000 1.134 47 R CA 2.419 58.419 56.100 -0.166 0.000 0.975 47 R CB -0.625 29.562 30.300 -0.188 0.000 0.865 47 R HN 0.830 nan 8.270 nan 0.000 0.447 48 S N 0.687 116.322 115.700 -0.107 0.000 2.399 48 S HA -0.115 4.373 4.470 0.030 0.000 0.231 48 S C 1.154 175.845 174.600 0.152 0.000 1.022 48 S CA 1.395 59.595 58.200 -0.000 0.000 0.983 48 S CB -0.276 62.931 63.200 0.012 0.000 0.803 48 S HN 0.457 nan 8.310 nan 0.000 0.480 49 D N 1.123 121.699 120.400 0.294 0.000 2.117 49 D HA -0.130 4.528 4.640 0.030 0.000 0.197 49 D C 1.615 178.156 176.300 0.401 0.000 0.987 49 D CA 1.177 55.394 54.000 0.362 0.000 0.829 49 D CB -0.438 40.731 40.800 0.614 0.000 0.961 49 D HN 0.381 nan 8.370 nan 0.000 0.460 50 D N -0.021 120.648 120.400 0.447 0.000 2.144 50 D HA -0.179 4.479 4.640 0.030 0.000 0.199 50 D C 1.842 178.277 176.300 0.225 0.000 0.984 50 D CA 1.006 55.237 54.000 0.385 0.000 0.834 50 D CB 0.071 41.059 40.800 0.313 0.000 0.955 50 D HN 0.140 nan 8.370 nan 0.000 0.465 51 H N -0.610 118.549 119.070 0.149 0.000 2.422 51 H HA -0.049 4.527 4.556 0.033 0.000 0.298 51 H C 2.272 177.620 175.328 0.033 0.000 1.098 51 H CA 0.918 57.015 56.048 0.082 0.000 1.315 51 H CB -0.496 29.315 29.762 0.082 0.000 1.382 51 H HN 0.141 nan 8.280 nan 0.000 0.523 52 V N 0.213 120.197 119.914 0.116 0.000 2.358 52 V HA -0.192 3.946 4.120 0.030 0.000 0.246 52 V C 2.688 178.751 176.094 -0.051 0.000 1.047 52 V CA 1.332 63.614 62.300 -0.029 0.000 1.035 52 V CB -0.666 31.016 31.823 -0.235 0.000 0.658 52 V HN 0.205 nan 8.190 nan 0.000 0.452 53 V N 1.068 120.948 119.914 -0.058 0.000 2.343 53 V HA -0.204 3.934 4.120 0.030 0.000 0.247 53 V C 2.546 178.603 176.094 -0.061 0.000 1.051 53 V CA 2.273 64.489 62.300 -0.139 0.000 1.036 53 V CB -0.842 30.848 31.823 -0.223 0.000 0.654 53 V HN 0.751 nan 8.190 nan 0.000 0.451 54 S N -0.179 115.531 115.700 0.018 0.000 2.562 54 S HA 0.218 4.706 4.470 0.030 0.000 0.221 54 S C 1.705 176.314 174.600 0.015 0.000 0.975 54 S CA 0.776 58.995 58.200 0.031 0.000 0.918 54 S CB 0.350 63.603 63.200 0.088 0.000 0.772 54 S HN 1.217 nan 8.310 nan 0.000 0.531 55 G N 0.424 109.229 108.800 0.009 0.000 2.162 55 G HA2 -0.313 3.665 3.960 0.030 0.000 0.260 55 G HA3 -0.313 3.665 3.960 0.030 0.000 0.260 55 G C 0.743 175.638 174.900 -0.007 0.000 0.976 55 G CA 0.651 45.749 45.100 -0.002 0.000 0.655 55 G HN 0.503 nan 8.290 nan 0.000 0.533 56 T N -0.480 114.068 114.554 -0.010 0.000 2.708 56 T HA 0.064 4.432 4.350 0.030 0.000 0.266 56 T C 1.251 175.902 174.700 -0.081 0.000 1.037 56 T CA 1.288 63.330 62.100 -0.097 0.000 1.146 56 T CB 0.093 68.801 68.868 -0.267 0.000 0.865 56 T HN 0.432 nan 8.240 nan 0.000 0.435 57 L N 2.545 123.771 121.223 0.004 0.000 2.280 57 L HA 0.469 4.827 4.340 0.030 0.000 0.287 57 L C -1.118 175.785 176.870 0.055 0.000 1.023 57 L CA -0.659 54.214 54.840 0.054 0.000 0.819 57 L CB 1.016 43.172 42.059 0.161 0.000 1.212 57 L HN -0.093 nan 8.230 nan 0.000 0.420 58 V N 4.486 124.424 119.914 0.039 0.000 2.432 58 V HA 0.432 4.570 4.120 0.030 0.000 0.271 58 V C 0.306 176.430 176.094 0.050 0.000 1.046 58 V CA 0.013 62.329 62.300 0.028 0.000 0.945 58 V CB 1.252 33.081 31.823 0.010 0.000 0.992 58 V HN 0.844 nan 8.190 nan 0.000 0.471 59 T N 6.354 120.931 114.554 0.038 0.000 2.894 59 T HA 0.509 4.876 4.350 0.030 0.000 0.309 59 T C -2.958 171.712 174.700 -0.049 0.000 1.208 59 T CA -1.450 60.676 62.100 0.044 0.000 1.016 59 T CB 2.267 71.248 68.868 0.189 0.000 1.192 59 T HN 0.382 nan 8.240 nan 0.000 0.491 60 P HA 0.334 nan 4.420 nan 0.000 0.268 60 P C -0.814 176.347 177.300 -0.232 0.000 1.204 60 P CA -0.121 62.783 63.100 -0.325 0.000 0.768 60 P CB 0.343 31.557 31.700 -0.810 0.000 0.842 61 L N 4.766 125.942 121.223 -0.079 0.000 2.334 61 L HA 0.562 4.920 4.340 0.030 0.000 0.270 61 L C -1.936 175.034 176.870 0.167 0.000 1.018 61 L CA -2.487 52.373 54.840 0.034 0.000 0.811 61 L CB 1.345 43.413 42.059 0.016 0.000 1.271 61 L HN 0.238 nan 8.230 nan 0.000 0.443 62 P HA 0.150 nan 4.420 nan 0.000 0.272 62 P C -1.005 176.296 177.300 0.001 0.000 1.223 62 P CA -0.090 63.016 63.100 0.010 0.000 0.784 62 P CB 2.062 33.681 31.700 -0.135 0.000 0.923 63 V N 2.660 122.505 119.914 -0.115 0.000 3.087 63 V HA 0.419 4.557 4.120 0.030 0.000 0.306 63 V C -0.864 175.146 176.094 -0.140 0.000 1.187 63 V CA -1.087 61.180 62.300 -0.056 0.000 0.999 63 V CB 2.244 34.057 31.823 -0.016 0.000 1.049 63 V HN 0.326 nan 8.190 nan 0.000 0.431 64 I N 5.511 125.989 120.570 -0.153 0.000 2.306 64 I HA 0.593 4.781 4.170 0.030 0.000 0.288 64 I C 0.772 176.861 176.117 -0.048 0.000 1.036 64 I CA -0.004 61.195 61.300 -0.168 0.000 1.221 64 I CB 1.262 38.974 38.000 -0.481 0.000 1.385 64 I HN 0.814 nan 8.210 nan 0.000 0.472 65 A N 4.913 127.707 122.820 -0.043 0.000 2.336 65 A HA 0.873 5.211 4.320 0.030 0.000 0.278 65 A C 0.576 177.833 177.584 -0.544 0.000 1.371 65 A CA 0.140 52.010 52.037 -0.279 0.000 0.842 65 A CB -0.008 18.785 19.000 -0.345 0.000 1.363 65 A HN 0.990 nan 8.150 nan 0.000 0.517 66 G N -1.834 106.440 108.800 -0.877 0.000 3.209 66 G HA2 0.266 4.243 3.960 0.030 0.000 0.686 66 G HA3 0.266 4.243 3.960 0.030 0.000 0.686 66 G C -0.303 174.555 174.900 -0.069 0.000 1.065 66 G CA 0.368 44.793 45.100 -1.126 0.000 0.812 66 G HN 2.234 nan 8.290 nan 0.000 0.573 67 H N -0.177 118.824 119.070 -0.115 0.000 3.854 67 H HA 0.238 4.812 4.556 0.031 0.000 0.264 67 H C -0.078 175.279 175.328 0.049 0.000 1.170 67 H CA 0.458 56.492 56.048 -0.024 0.000 1.167 67 H CB 0.747 30.418 29.762 -0.153 0.000 1.558 67 H HN 0.548 nan 8.280 nan 0.000 0.751 68 E N 1.637 121.634 120.200 -0.339 0.000 2.121 68 E HA 0.684 5.052 4.350 0.030 0.000 0.255 68 E C -0.848 175.746 176.600 -0.010 0.000 0.906 68 E CA -0.478 55.829 56.400 -0.154 0.000 0.745 68 E CB 1.812 31.392 29.700 -0.200 0.000 1.155 68 E HN 0.493 nan 8.360 nan 0.000 0.424 69 A N 1.876 124.718 122.820 0.038 0.000 2.564 69 A HA 0.900 5.238 4.320 0.030 0.000 0.291 69 A C -1.711 175.898 177.584 0.042 0.000 1.102 69 A CA -0.435 51.638 52.037 0.061 0.000 0.660 69 A CB 1.703 20.748 19.000 0.075 0.000 1.283 69 A HN 0.515 nan 8.150 nan 0.000 0.430 70 A N -0.996 121.845 122.820 0.035 0.000 2.549 70 A HA 0.969 5.307 4.320 0.030 0.000 0.297 70 A C -0.105 177.470 177.584 -0.015 0.000 1.061 70 A CA 0.145 52.188 52.037 0.010 0.000 0.690 70 A CB 1.354 20.360 19.000 0.010 0.000 1.287 70 A HN 2.583 nan 8.150 nan 0.000 0.402 71 G N -0.471 108.307 108.800 -0.037 0.000 2.650 71 G HA2 0.612 4.589 3.960 0.030 0.000 0.310 71 G HA3 0.612 4.589 3.960 0.030 0.000 0.310 71 G C -1.709 173.158 174.900 -0.055 0.000 1.270 71 G CA -0.500 44.555 45.100 -0.075 0.000 0.810 71 G HN 0.818 nan 8.290 nan 0.000 0.493 72 I N 0.636 121.163 120.570 -0.072 0.000 2.498 72 I HA 0.335 4.523 4.170 0.030 0.000 0.290 72 I C -0.092 176.007 176.117 -0.030 0.000 1.032 72 I CA -1.023 60.252 61.300 -0.041 0.000 1.073 72 I CB 2.320 40.299 38.000 -0.035 0.000 1.251 72 I HN 0.159 nan 8.210 nan 0.000 0.426 73 V N 5.963 125.871 119.914 -0.009 0.000 2.493 73 V HA -0.042 4.096 4.120 0.030 0.000 0.292 73 V C 1.348 177.458 176.094 0.026 0.000 1.016 73 V CA 0.368 62.672 62.300 0.007 0.000 1.097 73 V CB 0.701 32.527 31.823 0.006 0.000 0.947 73 V HN 0.869 nan 8.190 nan 0.000 0.479 74 E N 3.559 123.793 120.200 0.058 0.000 2.102 74 E HA -0.004 4.364 4.350 0.030 0.000 0.190 74 E C 0.696 177.321 176.600 0.042 0.000 0.971 74 E CA 1.137 57.588 56.400 0.085 0.000 0.821 74 E CB 0.706 30.525 29.700 0.199 0.000 0.777 74 E HN 0.851 nan 8.360 nan 0.000 0.460 75 S N -0.245 115.472 115.700 0.028 0.000 2.567 75 S HA 0.552 5.040 4.470 0.030 0.000 0.270 75 S C -0.469 174.129 174.600 -0.004 0.000 1.152 75 S CA -0.909 57.294 58.200 0.004 0.000 0.835 75 S CB 0.993 64.188 63.200 -0.008 0.000 1.115 75 S HN 0.260 nan 8.310 nan 0.000 0.459 76 I N -0.616 119.944 120.570 -0.016 0.000 2.608 76 I HA 0.914 5.102 4.170 0.030 0.000 0.295 76 I C 0.388 176.479 176.117 -0.043 0.000 1.049 76 I CA -1.033 60.252 61.300 -0.025 0.000 1.063 76 I CB 1.587 39.573 38.000 -0.023 0.000 1.248 76 I HN 0.865 nan 8.210 nan 0.000 0.424 77 G N 3.330 112.096 108.800 -0.058 0.000 2.616 77 G HA2 0.274 4.252 3.960 0.030 0.000 0.268 77 G HA3 0.274 4.252 3.960 0.030 0.000 0.268 77 G C -0.454 174.369 174.900 -0.128 0.000 1.213 77 G CA -0.637 44.412 45.100 -0.084 0.000 0.926 77 G HN 0.814 nan 8.290 nan 0.000 0.523 78 E N -0.639 119.471 120.200 -0.150 0.000 2.452 78 E HA 0.302 4.670 4.350 0.030 0.000 0.261 78 E C 1.258 177.644 176.600 -0.356 0.000 0.987 78 E CA 1.190 57.479 56.400 -0.185 0.000 0.926 78 E CB 0.491 30.102 29.700 -0.150 0.000 0.934 78 E HN 0.924 nan 8.360 nan 0.000 0.452 79 G N 1.937 110.571 108.800 -0.277 0.000 2.205 79 G HA2 -0.300 3.678 3.960 0.030 0.000 0.261 79 G HA3 -0.300 3.678 3.960 0.030 0.000 0.261 79 G C 0.406 175.198 174.900 -0.180 0.000 0.980 79 G CA 0.119 45.030 45.100 -0.315 0.000 0.632 79 G HN 0.462 nan 8.290 nan 0.000 0.533 80 V N 1.939 121.765 119.914 -0.146 0.000 2.599 80 V HA 0.409 4.547 4.120 0.030 0.000 0.300 80 V C 1.677 177.778 176.094 0.011 0.000 1.034 80 V CA 1.639 63.935 62.300 -0.007 0.000 1.115 80 V CB 1.216 33.026 31.823 -0.022 0.000 0.934 80 V HN 0.841 nan 8.190 nan 0.000 0.485 81 T N -1.348 113.231 114.554 0.040 0.000 2.975 81 T HA -0.015 4.353 4.350 0.030 0.000 0.261 81 T C 1.254 175.967 174.700 0.021 0.000 0.984 81 T CA 0.485 62.602 62.100 0.027 0.000 0.911 81 T CB 0.222 69.112 68.868 0.036 0.000 1.127 81 T HN 0.711 nan 8.240 nan 0.000 0.514 82 T N 0.596 115.164 114.554 0.023 0.000 3.022 82 T HA 0.463 4.831 4.350 0.030 0.000 0.250 82 T C 0.527 175.234 174.700 0.012 0.000 1.060 82 T CA 0.370 62.480 62.100 0.017 0.000 1.013 82 T CB -0.167 68.711 68.868 0.017 0.000 0.982 82 T HN 0.648 nan 8.240 nan 0.000 0.508 83 V N -2.100 117.820 119.914 0.010 0.000 3.114 83 V HA 0.803 4.941 4.120 0.030 0.000 0.308 83 V C -1.367 174.729 176.094 0.003 0.000 1.168 83 V CA -1.590 60.714 62.300 0.006 0.000 1.015 83 V CB 2.344 34.170 31.823 0.005 0.000 1.050 83 V HN 0.196 nan 8.190 nan 0.000 0.433 84 R N 1.258 121.760 120.500 0.002 0.000 2.837 84 R HA 0.621 4.979 4.340 0.030 0.000 0.271 84 R C -2.985 173.316 176.300 0.002 0.000 0.993 84 R CA -2.117 53.983 56.100 0.000 0.000 0.931 84 R CB 2.548 32.848 30.300 0.000 0.000 1.206 84 R HN 0.532 nan 8.270 nan 0.000 0.474 85 P HA -0.042 nan 4.420 nan 0.000 0.264 85 P C 0.541 177.844 177.300 0.006 0.000 1.183 85 P CA 1.193 64.296 63.100 0.006 0.000 0.763 85 P CB 0.455 32.158 31.700 0.005 0.000 0.807 86 G N 1.843 110.647 108.800 0.007 0.000 2.217 86 G HA2 -0.194 3.784 3.960 0.030 0.000 0.246 86 G HA3 -0.194 3.784 3.960 0.030 0.000 0.246 86 G C -0.000 174.901 174.900 0.002 0.000 0.990 86 G CA -0.271 44.832 45.100 0.005 0.000 0.627 86 G HN 0.504 nan 8.290 nan 0.000 0.522 87 D N 1.362 121.763 120.400 0.002 0.000 2.372 87 D HA 0.413 5.071 4.640 0.030 0.000 0.243 87 D C 0.777 177.075 176.300 -0.002 0.000 1.121 87 D CA 0.244 54.245 54.000 0.001 0.000 0.898 87 D CB 0.707 41.508 40.800 0.002 0.000 1.202 87 D HN 0.339 nan 8.370 nan 0.000 0.428 88 K N 0.592 120.991 120.400 -0.001 0.000 2.298 88 K HA 0.411 4.749 4.320 0.030 0.000 0.280 88 K C -0.246 176.354 176.600 -0.000 0.000 1.032 88 K CA -0.559 55.726 56.287 -0.002 0.000 0.958 88 K CB 1.051 33.552 32.500 0.002 0.000 0.978 88 K HN 0.260 nan 8.250 nan 0.000 0.472 89 V N 0.002 119.914 119.914 -0.004 0.000 3.114 89 V HA 0.594 4.732 4.120 0.030 0.000 0.308 89 V C -0.769 175.326 176.094 0.001 0.000 1.168 89 V CA -1.122 61.177 62.300 -0.001 0.000 1.015 89 V CB 1.765 33.585 31.823 -0.005 0.000 1.050 89 V HN 0.614 nan 8.190 nan 0.000 0.433 90 I N 2.871 123.445 120.570 0.007 0.000 2.418 90 I HA 0.518 4.706 4.170 0.030 0.000 0.287 90 I C -2.560 173.560 176.117 0.005 0.000 1.008 90 I CA -2.153 59.155 61.300 0.014 0.000 1.104 90 I CB 2.701 40.720 38.000 0.031 0.000 1.264 90 I HN 0.495 nan 8.210 nan 0.000 0.438 91 P HA 0.167 nan 4.420 nan 0.000 0.268 91 P C -1.003 176.285 177.300 -0.022 0.000 1.205 91 P CA -0.058 63.045 63.100 0.005 0.000 0.771 91 P CB 0.480 32.199 31.700 0.032 0.000 0.858 92 L N 3.959 125.138 121.223 -0.073 0.000 2.295 92 L HA 0.346 4.704 4.340 0.030 0.000 0.281 92 L C 1.318 178.064 176.870 -0.207 0.000 1.018 92 L CA -0.620 54.091 54.840 -0.216 0.000 0.841 92 L CB 0.474 42.400 42.059 -0.222 0.000 1.218 92 L HN 0.418 nan 8.230 nan 0.000 0.424 93 F N 0.234 120.049 119.950 -0.225 0.000 2.365 93 F HA 0.042 4.586 4.527 0.029 0.000 0.300 93 F C 0.834 176.515 175.800 -0.198 0.000 1.090 93 F CA 0.057 57.943 58.000 -0.190 0.000 1.408 93 F CB -0.442 38.469 39.000 -0.148 0.000 1.060 93 F HN 0.239 nan 8.300 nan 0.000 0.534 94 T N 4.360 118.440 114.554 -0.791 0.000 2.753 94 T HA 0.361 4.729 4.350 0.030 0.000 0.297 94 T C -2.456 172.046 174.700 -0.329 0.000 0.981 94 T CA -1.460 60.355 62.100 -0.475 0.000 0.956 94 T CB 1.370 69.929 68.868 -0.516 0.000 0.936 94 T HN -0.089 nan 8.240 nan 0.000 0.463 95 P HA 0.216 nan 4.420 nan 0.000 0.274 95 P C -0.637 176.591 177.300 -0.119 0.000 1.260 95 P CA -0.570 62.438 63.100 -0.154 0.000 0.793 95 P CB 0.588 32.210 31.700 -0.130 0.000 1.048 96 Q N 0.123 119.874 119.800 -0.082 0.000 2.891 96 Q HA 0.233 4.591 4.340 0.030 0.000 0.242 96 Q C 0.574 176.548 176.000 -0.044 0.000 0.959 96 Q CA -0.429 55.346 55.803 -0.047 0.000 0.707 96 Q CB 0.018 28.745 28.738 -0.017 0.000 1.283 96 Q HN 0.647 nan 8.270 nan 0.000 0.480 97 C N 0.911 120.179 119.300 -0.053 0.000 2.446 97 C HA 0.324 4.802 4.460 0.030 0.000 0.279 97 C C 1.683 176.650 174.990 -0.039 0.000 1.366 97 C CA 0.912 59.898 59.018 -0.054 0.000 1.763 97 C CB -1.043 26.658 27.740 -0.065 0.000 1.929 97 C HN 1.058 nan 8.230 nan 0.000 0.509 98 G N 0.609 109.395 108.800 -0.024 0.000 2.184 98 G HA2 -0.314 3.663 3.960 0.030 0.000 0.264 98 G HA3 -0.314 3.663 3.960 0.030 0.000 0.264 98 G C 0.821 175.713 174.900 -0.012 0.000 0.975 98 G CA 0.889 45.982 45.100 -0.011 0.000 0.642 98 G HN 0.644 nan 8.290 nan 0.000 0.536 99 K N -0.667 119.720 120.400 -0.021 0.000 2.464 99 K HA 0.296 4.634 4.320 0.030 0.000 0.206 99 K C 1.639 178.230 176.600 -0.015 0.000 1.186 99 K CA 0.400 56.675 56.287 -0.020 0.000 0.990 99 K CB 0.578 33.059 32.500 -0.032 0.000 1.003 99 K HN 0.685 nan 8.250 nan 0.000 0.562 100 C N 0.952 120.242 119.300 -0.016 0.000 2.470 100 C HA 0.305 4.783 4.460 0.030 0.000 0.350 100 C C 1.991 176.986 174.990 0.008 0.000 1.341 100 C CA -0.786 58.224 59.018 -0.012 0.000 2.440 100 C CB 1.099 28.822 27.740 -0.028 0.000 2.295 100 C HN 0.552 nan 8.230 nan 0.000 0.645 101 R N 0.958 121.466 120.500 0.014 0.000 2.120 101 R HA -0.038 4.320 4.340 0.030 0.000 0.234 101 R C 1.399 177.738 176.300 0.065 0.000 1.123 101 R CA 1.807 57.931 56.100 0.040 0.000 0.975 101 R CB -0.917 29.405 30.300 0.037 0.000 0.866 101 R HN 0.611 nan 8.270 nan 0.000 0.446 102 V N 1.085 121.022 119.914 0.039 0.000 2.307 102 V HA -0.252 3.886 4.120 0.030 0.000 0.245 102 V C 2.636 178.776 176.094 0.076 0.000 1.045 102 V CA 1.634 63.963 62.300 0.048 0.000 1.024 102 V CB -0.494 31.343 31.823 0.023 0.000 0.651 102 V HN 0.524 nan 8.190 nan 0.000 0.449 103 C N -0.048 119.279 119.300 0.045 0.000 2.411 103 C HA -0.132 4.346 4.460 0.030 0.000 0.279 103 C C 2.633 177.660 174.990 0.062 0.000 1.288 103 C CA 0.853 59.899 59.018 0.046 0.000 1.764 103 C CB -1.046 26.704 27.740 0.017 0.000 1.974 103 C HN 0.513 nan 8.230 nan 0.000 0.498 104 K N -0.602 119.837 120.400 0.064 0.000 2.432 104 K HA -0.023 4.315 4.320 0.030 0.000 0.196 104 K C 0.830 177.477 176.600 0.078 0.000 1.038 104 K CA 0.234 56.555 56.287 0.056 0.000 0.986 104 K CB -0.174 32.349 32.500 0.038 0.000 0.782 104 K HN 0.635 nan 8.250 nan 0.000 0.485 105 H N 1.815 120.896 119.070 0.018 0.000 2.582 105 H HA 0.050 4.625 4.556 0.031 0.000 0.345 105 H C -1.886 173.456 175.328 0.023 0.000 1.104 105 H CA -1.744 54.316 56.048 0.020 0.000 1.390 105 H CB 1.698 31.473 29.762 0.022 0.000 1.461 105 H HN -0.158 nan 8.280 nan 0.000 0.551 106 P HA -0.104 nan 4.420 nan 0.000 0.218 106 P C 0.437 177.821 177.300 0.139 0.000 1.149 106 P CA 1.171 64.267 63.100 -0.007 0.000 0.817 106 P CB 0.556 32.199 31.700 -0.096 0.000 0.785 107 E N -0.850 119.571 120.200 0.368 0.000 2.526 107 E HA 0.227 4.595 4.350 0.030 0.000 0.208 107 E C 1.098 177.795 176.600 0.160 0.000 0.997 107 E CA -0.008 56.540 56.400 0.247 0.000 0.961 107 E CB 0.293 30.130 29.700 0.228 0.000 1.030 107 E HN 0.127 nan 8.360 nan 0.000 0.483 108 G N 2.128 111.040 108.800 0.186 0.000 2.377 108 G HA2 0.271 4.249 3.960 0.030 0.000 0.299 108 G HA3 0.271 4.249 3.960 0.030 0.000 0.299 108 G C 0.544 175.502 174.900 0.096 0.000 1.150 108 G CA -0.393 44.741 45.100 0.057 0.000 0.847 108 G HN 0.098 nan 8.290 nan 0.000 0.501 109 N N 0.599 119.363 118.700 0.107 0.000 2.113 109 N HA 0.024 4.782 4.740 0.030 0.000 0.223 109 N C -0.128 175.484 175.510 0.170 0.000 1.310 109 N CA -0.437 52.694 53.050 0.135 0.000 0.896 109 N CB 0.263 38.846 38.487 0.161 0.000 1.097 109 N HN 0.292 nan 8.380 nan 0.000 0.507 110 F N 3.384 123.332 119.950 -0.004 0.000 2.661 110 F HA 0.323 4.870 4.527 0.034 0.000 0.356 110 F C 0.630 176.416 175.800 -0.023 0.000 1.244 110 F CA -1.503 56.489 58.000 -0.014 0.000 1.290 110 F CB -0.753 38.237 39.000 -0.016 0.000 1.677 110 F HN 0.118 nan 8.300 nan 0.000 0.649 111 C N 5.021 124.243 119.300 -0.131 0.000 2.502 111 C HA -0.069 4.409 4.460 0.030 0.000 0.404 111 C C 2.024 176.843 174.990 -0.285 0.000 1.409 111 C CA -0.190 58.730 59.018 -0.163 0.000 1.648 111 C CB -0.737 26.921 27.740 -0.137 0.000 2.571 111 C HN 0.871 nan 8.230 nan 0.000 0.601 112 L N 4.226 125.338 121.223 -0.185 0.000 2.456 112 L HA -0.042 4.316 4.340 0.030 0.000 0.224 112 L C 2.328 179.089 176.870 -0.181 0.000 1.148 112 L CA 1.172 55.902 54.840 -0.183 0.000 0.825 112 L CB -0.468 41.533 42.059 -0.097 0.000 0.937 112 L HN 0.746 nan 8.230 nan 0.000 0.450 113 K N 0.518 120.815 120.400 -0.172 0.000 2.444 113 K HA 0.008 4.346 4.320 0.030 0.000 0.193 113 K C 0.414 176.908 176.600 -0.176 0.000 1.024 113 K CA -0.200 55.999 56.287 -0.146 0.000 1.077 113 K CB -0.351 32.081 32.500 -0.114 0.000 0.833 113 K HN 0.466 nan 8.250 nan 0.000 0.517 114 N N 0.706 119.244 118.700 -0.269 0.000 2.344 114 N HA -0.116 4.642 4.740 0.030 0.000 0.236 114 N C -0.051 175.351 175.510 -0.179 0.000 1.279 114 N CA 0.127 53.010 53.050 -0.278 0.000 0.882 114 N CB 0.560 38.726 38.487 -0.535 0.000 1.110 114 N HN -0.170 nan 8.380 nan 0.000 0.436 115 D N 0.249 120.578 120.400 -0.117 0.000 2.559 115 D HA 0.203 4.861 4.640 0.030 0.000 0.234 115 D C 0.193 176.473 176.300 -0.033 0.000 1.226 115 D CA -0.140 53.822 54.000 -0.064 0.000 0.830 115 D CB -0.005 40.768 40.800 -0.046 0.000 1.028 115 D HN 0.505 nan 8.370 nan 0.000 0.492 116 L N -0.301 120.918 121.223 -0.007 0.000 2.286 116 L HA 0.113 4.471 4.340 0.030 0.000 0.203 116 L C 2.473 179.446 176.870 0.172 0.000 1.068 116 L CA 0.914 55.818 54.840 0.107 0.000 0.811 116 L CB -0.790 41.421 42.059 0.253 0.000 0.989 116 L HN 0.092 nan 8.230 nan 0.000 0.467 117 S N -0.890 114.932 115.700 0.204 0.000 2.371 117 S HA 0.008 4.496 4.470 0.030 0.000 0.224 117 S C 1.047 175.702 174.600 0.092 0.000 1.029 117 S CA 0.641 58.961 58.200 0.200 0.000 0.978 117 S CB -0.202 63.148 63.200 0.251 0.000 0.833 117 S HN 0.269 nan 8.310 nan 0.000 0.466 118 M N 2.132 121.765 119.600 0.055 0.000 2.067 118 M HA 0.410 4.908 4.480 0.030 0.000 0.214 118 M C -3.118 173.196 176.300 0.023 0.000 0.891 118 M CA -1.678 53.641 55.300 0.033 0.000 0.697 118 M CB 1.883 34.496 32.600 0.022 0.000 1.616 118 M HN -0.066 nan 8.290 nan 0.000 0.354 119 P HA 0.091 nan 4.420 nan 0.000 0.264 119 P C -0.099 177.213 177.300 0.019 0.000 1.193 119 P CA 0.263 63.380 63.100 0.029 0.000 0.763 119 P CB 0.640 32.373 31.700 0.056 0.000 0.810 120 R N 2.485 123.002 120.500 0.028 0.000 2.279 120 R HA 0.269 4.627 4.340 0.030 0.000 0.195 120 R C 1.172 177.528 176.300 0.095 0.000 0.905 120 R CA 0.328 56.452 56.100 0.041 0.000 1.044 120 R CB -0.008 30.323 30.300 0.051 0.000 1.056 120 R HN 0.672 nan 8.270 nan 0.000 0.535 121 G N 2.356 111.235 108.800 0.132 0.000 2.272 121 G HA2 -0.291 3.687 3.960 0.030 0.000 0.280 121 G HA3 -0.291 3.687 3.960 0.030 0.000 0.280 121 G C 0.100 175.228 174.900 0.380 0.000 1.067 121 G CA 0.694 45.958 45.100 0.273 0.000 0.902 121 G HN 0.481 nan 8.290 nan 0.000 0.500 122 T N -3.511 111.147 114.554 0.174 0.000 2.831 122 T HA 0.811 5.179 4.350 0.030 0.000 0.287 122 T C 0.721 175.297 174.700 -0.206 0.000 1.070 122 T CA -1.113 61.000 62.100 0.021 0.000 1.010 122 T CB 1.660 70.545 68.868 0.029 0.000 1.264 122 T HN 0.140 nan 8.240 nan 0.000 0.532 123 M N 1.313 120.691 119.600 -0.370 0.000 2.103 123 M HA 0.243 4.741 4.480 0.030 0.000 0.291 123 M C 1.735 177.944 176.300 -0.152 0.000 1.216 123 M CA -0.295 54.815 55.300 -0.316 0.000 1.132 123 M CB 0.200 32.618 32.600 -0.304 0.000 1.396 123 M HN 0.725 nan 8.290 nan 0.000 0.479 124 Q N 1.074 120.805 119.800 -0.116 0.000 2.181 124 Q HA -0.179 4.178 4.340 0.030 0.000 0.205 124 Q C 1.008 176.970 176.000 -0.063 0.000 0.980 124 Q CA 1.708 57.464 55.803 -0.079 0.000 0.862 124 Q CB -0.482 28.215 28.738 -0.069 0.000 0.905 124 Q HN 0.720 nan 8.270 nan 0.000 0.429 125 D N -1.324 119.038 120.400 -0.064 0.000 2.349 125 D HA 0.039 4.696 4.640 0.030 0.000 0.224 125 D C 1.028 177.306 176.300 -0.038 0.000 1.029 125 D CA 0.796 54.769 54.000 -0.045 0.000 0.879 125 D CB -0.223 40.554 40.800 -0.039 0.000 0.906 125 D HN 0.263 nan 8.370 nan 0.000 0.528 126 G N -0.142 108.633 108.800 -0.042 0.000 2.159 126 G HA2 -0.256 3.722 3.960 0.030 0.000 0.256 126 G HA3 -0.256 3.722 3.960 0.030 0.000 0.256 126 G C 0.435 175.327 174.900 -0.013 0.000 0.977 126 G CA 0.766 45.855 45.100 -0.018 0.000 0.652 126 G HN 0.864 nan 8.290 nan 0.000 0.531 127 T N -2.637 111.894 114.554 -0.039 0.000 2.927 127 T HA 0.780 5.148 4.350 0.030 0.000 0.286 127 T C -0.045 174.630 174.700 -0.042 0.000 1.040 127 T CA 0.303 62.386 62.100 -0.028 0.000 1.010 127 T CB 2.218 71.070 68.868 -0.027 0.000 1.177 127 T HN 1.127 nan 8.240 nan 0.000 0.546 128 S N -0.864 114.847 115.700 0.018 0.000 2.501 128 S HA 0.467 4.955 4.470 0.030 0.000 0.301 128 S C 0.594 175.257 174.600 0.105 0.000 1.096 128 S CA -0.946 57.342 58.200 0.146 0.000 1.063 128 S CB 0.984 64.283 63.200 0.164 0.000 1.042 128 S HN 0.645 nan 8.310 nan 0.000 0.494 129 R N 2.051 122.650 120.500 0.165 0.000 2.334 129 R HA 0.227 4.585 4.340 0.030 0.000 0.216 129 R C -0.931 175.202 176.300 -0.279 0.000 0.905 129 R CA 0.258 56.266 56.100 -0.153 0.000 1.064 129 R CB -0.390 29.747 30.300 -0.272 0.000 1.046 129 R HN 0.507 nan 8.270 nan 0.000 0.508 130 F N 0.434 120.396 119.950 0.019 0.000 2.495 130 F HA 0.345 4.890 4.527 0.029 0.000 0.327 130 F C 0.741 176.526 175.800 -0.025 0.000 1.103 130 F CA -1.021 56.950 58.000 -0.048 0.000 0.949 130 F CB 1.837 40.746 39.000 -0.151 0.000 1.142 130 F HN -0.215 nan 8.300 nan 0.000 0.457 131 T N -0.762 113.908 114.554 0.193 0.000 2.900 131 T HA 0.666 5.034 4.350 0.030 0.000 0.295 131 T C -1.323 173.449 174.700 0.121 0.000 1.044 131 T CA -0.850 61.325 62.100 0.126 0.000 0.995 131 T CB 1.543 70.469 68.868 0.096 0.000 1.072 131 T HN 0.849 nan 8.240 nan 0.000 0.473 132 C N 3.804 123.185 119.300 0.135 0.000 2.607 132 C HA 0.683 5.161 4.460 0.030 0.000 0.350 132 C C 0.613 175.766 174.990 0.272 0.000 1.101 132 C CA -0.434 58.693 59.018 0.182 0.000 1.282 132 C CB -0.181 27.644 27.740 0.141 0.000 1.825 132 C HN 1.195 nan 8.230 nan 0.000 0.460 133 R N 3.857 124.480 120.500 0.204 0.000 3.770 133 R HA -0.186 4.172 4.340 0.030 0.000 0.305 133 R C 1.186 177.557 176.300 0.118 0.000 1.184 133 R CA 1.225 57.415 56.100 0.151 0.000 0.823 133 R CB -1.994 28.391 30.300 0.142 0.000 1.285 133 R HN 2.131 nan 8.270 nan 0.000 0.499 134 G N -0.774 108.092 108.800 0.111 0.000 2.179 134 G HA2 -0.342 3.636 3.960 0.030 0.000 0.260 134 G HA3 -0.342 3.636 3.960 0.030 0.000 0.260 134 G C 0.008 174.966 174.900 0.096 0.000 0.977 134 G CA 0.779 45.931 45.100 0.086 0.000 0.641 134 G HN 0.188 nan 8.290 nan 0.000 0.533 135 K N 1.121 121.604 120.400 0.140 0.000 2.138 135 K HA 0.538 4.876 4.320 0.030 0.000 0.263 135 K C -2.554 174.119 176.600 0.123 0.000 0.965 135 K CA -2.317 54.059 56.287 0.148 0.000 0.868 135 K CB 1.967 34.615 32.500 0.247 0.000 1.083 135 K HN 0.112 nan 8.250 nan 0.000 0.443 136 P HA 0.227 nan 4.420 nan 0.000 0.276 136 P C -0.404 176.893 177.300 -0.005 0.000 1.230 136 P CA -0.248 62.870 63.100 0.030 0.000 0.776 136 P CB 0.581 32.273 31.700 -0.014 0.000 0.888 137 I N 2.958 123.524 120.570 -0.007 0.000 2.433 137 I HA 0.298 4.486 4.170 0.030 0.000 0.292 137 I C 0.782 176.901 176.117 0.004 0.000 1.001 137 I CA -0.929 60.342 61.300 -0.048 0.000 1.119 137 I CB 0.690 38.614 38.000 -0.126 0.000 1.289 137 I HN 0.410 nan 8.210 nan 0.000 0.438 138 H N 4.439 123.560 119.070 0.084 0.000 2.690 138 H HA 0.247 4.822 4.556 0.031 0.000 0.365 138 H C 0.301 175.756 175.328 0.211 0.000 1.142 138 H CA 0.267 56.425 56.048 0.183 0.000 1.417 138 H CB 0.616 30.462 29.762 0.141 0.000 1.446 138 H HN 0.407 nan 8.280 nan 0.000 0.599 139 H N 0.839 120.134 119.070 0.374 0.000 2.544 139 H HA 0.114 4.688 4.556 0.029 0.000 0.365 139 H C -0.723 174.810 175.328 0.342 0.000 1.268 139 H CA -0.070 56.199 56.048 0.367 0.000 1.400 139 H CB 1.013 30.946 29.762 0.285 0.000 1.538 139 H HN 0.374 nan 8.280 nan 0.000 0.597 140 F N 1.440 121.530 119.950 0.234 0.000 2.539 140 F HA 0.187 4.730 4.527 0.028 0.000 0.328 140 F C -0.013 175.850 175.800 0.105 0.000 1.148 140 F CA -0.921 57.148 58.000 0.114 0.000 0.940 140 F CB 0.085 39.107 39.000 0.036 0.000 1.194 140 F HN 0.556 nan 8.300 nan 0.000 0.438 141 L N 6.054 127.084 121.223 -0.321 0.000 4.001 141 L HA -0.289 4.069 4.340 0.030 0.000 0.413 141 L C 1.200 178.020 176.870 -0.084 0.000 1.185 141 L CA 0.863 55.509 54.840 -0.323 0.000 0.963 141 L CB -2.055 39.641 42.059 -0.606 0.000 1.976 141 L HN 1.200 nan 8.230 nan 0.000 0.939 142 G N -1.135 107.675 108.800 0.016 0.000 2.175 142 G HA2 -0.394 3.584 3.960 0.030 0.000 0.265 142 G HA3 -0.394 3.584 3.960 0.030 0.000 0.265 142 G C 0.691 175.654 174.900 0.105 0.000 0.979 142 G CA 1.460 46.586 45.100 0.043 0.000 0.663 142 G HN 0.713 nan 8.290 nan 0.000 0.533 143 T N -4.560 110.079 114.554 0.142 0.000 3.221 143 T HA 0.459 4.827 4.350 0.030 0.000 0.250 143 T C 1.205 176.032 174.700 0.212 0.000 0.988 143 T CA 1.166 63.356 62.100 0.150 0.000 1.163 143 T CB 0.148 69.087 68.868 0.118 0.000 1.098 143 T HN 1.345 nan 8.240 nan 0.000 0.422 144 S N 2.009 117.848 115.700 0.231 0.000 3.527 144 S HA -0.133 4.355 4.470 0.030 0.000 0.409 144 S C 0.890 175.556 174.600 0.110 0.000 0.900 144 S CA 0.732 59.046 58.200 0.190 0.000 1.320 144 S CB -1.786 61.578 63.200 0.272 0.000 0.915 144 S HN 1.088 nan 8.310 nan 0.000 0.575 145 T N -2.500 112.078 114.554 0.040 0.000 3.107 145 T HA 0.250 4.618 4.350 0.030 0.000 0.249 145 T C 0.413 175.251 174.700 0.230 0.000 1.096 145 T CA -0.047 62.091 62.100 0.063 0.000 1.012 145 T CB -0.170 68.733 68.868 0.058 0.000 0.977 145 T HN 0.323 nan 8.240 nan 0.000 0.527 146 F N 2.992 123.014 119.950 0.120 0.000 2.733 146 F HA 0.665 5.210 4.527 0.030 0.000 0.344 146 F C 0.775 176.652 175.800 0.128 0.000 1.179 146 F CA -1.476 56.650 58.000 0.209 0.000 1.316 146 F CB -1.173 37.913 39.000 0.144 0.000 1.577 146 F HN 0.181 nan 8.300 nan 0.000 0.591 147 S N -0.503 115.233 115.700 0.061 0.000 2.535 147 S HA 0.266 4.754 4.470 0.030 0.000 0.272 147 S C 0.612 174.923 174.600 -0.482 0.000 1.149 147 S CA -0.530 57.614 58.200 -0.092 0.000 0.888 147 S CB 1.354 64.525 63.200 -0.048 0.000 1.110 147 S HN 0.385 nan 8.310 nan 0.000 0.463 148 Q N 1.070 120.658 119.800 -0.353 0.000 2.181 148 Q HA -0.031 4.327 4.340 0.030 0.000 0.205 148 Q C -0.654 174.941 176.000 -0.676 0.000 0.980 148 Q CA 1.519 56.978 55.803 -0.573 0.000 0.862 148 Q CB 0.029 28.703 28.738 -0.106 0.000 0.905 148 Q HN 0.655 nan 8.270 nan 0.000 0.429 149 Y N -1.552 118.635 120.300 -0.187 0.000 2.442 149 Y HA 0.423 4.991 4.550 0.030 0.000 0.344 149 Y C -0.102 175.819 175.900 0.035 0.000 0.976 149 Y CA -0.724 57.321 58.100 -0.091 0.000 1.040 149 Y CB 2.424 40.868 38.460 -0.028 0.000 1.228 149 Y HN -0.314 nan 8.280 nan 0.000 0.451 150 T N 1.627 116.280 114.554 0.165 0.000 2.901 150 T HA 0.790 5.158 4.350 0.030 0.000 0.293 150 T C -1.807 172.956 174.700 0.106 0.000 1.084 150 T CA -0.566 61.670 62.100 0.226 0.000 1.008 150 T CB 1.182 70.181 68.868 0.219 0.000 1.170 150 T HN 0.335 nan 8.240 nan 0.000 0.509 151 V N 3.399 123.334 119.914 0.036 0.000 2.487 151 V HA 0.748 4.886 4.120 0.030 0.000 0.298 151 V C -0.102 176.019 176.094 0.046 0.000 1.028 151 V CA -0.671 61.631 62.300 0.003 0.000 0.860 151 V CB 1.293 33.071 31.823 -0.075 0.000 0.991 151 V HN 0.844 nan 8.190 nan 0.000 0.427 152 V N 0.370 120.299 119.914 0.025 0.000 2.914 152 V HA 0.676 4.814 4.120 0.030 0.000 0.314 152 V C -0.422 175.666 176.094 -0.011 0.000 1.084 152 V CA -0.869 61.441 62.300 0.018 0.000 0.963 152 V CB 2.168 34.009 31.823 0.029 0.000 1.025 152 V HN 0.728 nan 8.190 nan 0.000 0.432 153 D N 1.768 122.152 120.400 -0.027 0.000 2.399 153 D HA 0.062 4.720 4.640 0.030 0.000 0.241 153 D C 0.926 177.221 176.300 -0.008 0.000 1.133 153 D CA 0.500 54.487 54.000 -0.022 0.000 0.890 153 D CB 1.854 42.629 40.800 -0.042 0.000 1.201 153 D HN 0.948 nan 8.370 nan 0.000 0.432 154 E N 1.399 121.607 120.200 0.014 0.000 2.160 154 E HA -0.198 4.170 4.350 0.030 0.000 0.195 154 E C 1.967 178.563 176.600 -0.007 0.000 0.991 154 E CA 0.906 57.317 56.400 0.018 0.000 0.810 154 E CB -0.056 29.681 29.700 0.062 0.000 0.742 154 E HN 0.617 nan 8.360 nan 0.000 0.466 155 I N -1.920 118.634 120.570 -0.026 0.000 3.083 155 I HA -0.018 4.169 4.170 0.030 0.000 0.273 155 I C 1.037 177.121 176.117 -0.055 0.000 1.297 155 I CA 0.730 62.003 61.300 -0.044 0.000 1.452 155 I CB 0.280 38.244 38.000 -0.060 0.000 1.078 155 I HN -0.125 nan 8.210 nan 0.000 0.484 156 S N 0.615 116.285 115.700 -0.049 0.000 2.588 156 S HA 0.443 4.931 4.470 0.030 0.000 0.245 156 S C -0.120 174.455 174.600 -0.042 0.000 1.021 156 S CA -0.311 57.854 58.200 -0.059 0.000 1.006 156 S CB 0.564 63.733 63.200 -0.051 0.000 0.830 156 S HN 0.299 nan 8.310 nan 0.000 0.468 157 V N 1.111 121.006 119.914 -0.032 0.000 2.932 157 V HA 0.860 4.998 4.120 0.030 0.000 0.307 157 V C -1.679 174.406 176.094 -0.014 0.000 1.147 157 V CA -0.631 61.657 62.300 -0.019 0.000 0.951 157 V CB 1.959 33.778 31.823 -0.007 0.000 1.031 157 V HN 0.261 nan 8.190 nan 0.000 0.426 158 A N 5.228 128.043 122.820 -0.008 0.000 2.355 158 A HA 0.735 5.073 4.320 0.030 0.000 0.317 158 A C -0.612 176.976 177.584 0.006 0.000 1.094 158 A CA -0.759 51.279 52.037 0.002 0.000 0.764 158 A CB 1.409 20.414 19.000 0.008 0.000 1.230 158 A HN 0.888 nan 8.150 nan 0.000 0.448 159 K N 2.444 122.849 120.400 0.008 0.000 2.298 159 K HA 0.495 4.833 4.320 0.030 0.000 0.280 159 K C -0.320 176.287 176.600 0.013 0.000 1.032 159 K CA -0.091 56.201 56.287 0.009 0.000 0.958 159 K CB 0.207 32.712 32.500 0.009 0.000 0.978 159 K HN 0.705 nan 8.250 nan 0.000 0.472 160 I N -0.923 119.654 120.570 0.013 0.000 3.206 160 I HA 0.368 4.556 4.170 0.030 0.000 0.313 160 I C -0.260 175.866 176.117 0.015 0.000 1.103 160 I CA -1.177 60.134 61.300 0.017 0.000 0.985 160 I CB 1.465 39.478 38.000 0.021 0.000 1.240 160 I HN 0.534 nan 8.210 nan 0.000 0.464 161 D N 1.595 122.006 120.400 0.018 0.000 2.493 161 D HA 0.030 4.688 4.640 0.030 0.000 0.240 161 D C 1.089 177.396 176.300 0.012 0.000 1.142 161 D CA 0.603 54.611 54.000 0.013 0.000 0.872 161 D CB 1.730 42.538 40.800 0.014 0.000 1.173 161 D HN 0.754 nan 8.370 nan 0.000 0.467 162 A N 3.739 126.563 122.820 0.007 0.000 2.070 162 A HA -0.053 4.285 4.320 0.030 0.000 0.220 162 A C 1.800 179.388 177.584 0.006 0.000 1.159 162 A CA 1.627 53.667 52.037 0.005 0.000 0.656 162 A CB -0.060 18.942 19.000 0.003 0.000 0.800 162 A HN 0.611 nan 8.150 nan 0.000 0.453 163 A N 0.151 122.974 122.820 0.005 0.000 2.345 163 A HA 0.410 4.748 4.320 0.030 0.000 0.225 163 A C 1.177 178.770 177.584 0.015 0.000 1.243 163 A CA 0.536 52.576 52.037 0.004 0.000 0.875 163 A CB -0.604 18.393 19.000 -0.006 0.000 0.929 163 A HN 0.650 nan 8.150 nan 0.000 0.502 164 S N 1.150 116.867 115.700 0.027 0.000 2.580 164 S HA 0.454 4.941 4.470 0.030 0.000 0.274 164 S C -2.756 171.874 174.600 0.051 0.000 1.329 164 S CA -1.318 56.915 58.200 0.055 0.000 1.036 164 S CB 0.644 63.883 63.200 0.064 0.000 0.919 164 S HN 0.228 nan 8.310 nan 0.000 0.515 165 P HA 0.278 nan 4.420 nan 0.000 0.283 165 P C 0.481 177.799 177.300 0.030 0.000 1.412 165 P CA -0.523 62.614 63.100 0.061 0.000 0.912 165 P CB 0.543 32.302 31.700 0.099 0.000 1.132 166 L N 2.503 123.737 121.223 0.018 0.000 2.191 166 L HA -0.158 4.200 4.340 0.030 0.000 0.212 166 L C 2.385 179.257 176.870 0.003 0.000 1.103 166 L CA 1.265 56.109 54.840 0.007 0.000 0.769 166 L CB -0.789 41.278 42.059 0.012 0.000 0.908 166 L HN 0.350 nan 8.230 nan 0.000 0.438 167 E N 1.180 121.385 120.200 0.009 0.000 2.418 167 E HA -0.179 4.189 4.350 0.030 0.000 0.197 167 E C 1.378 177.967 176.600 -0.019 0.000 1.026 167 E CA 1.019 57.423 56.400 0.006 0.000 0.862 167 E CB 0.074 29.782 29.700 0.012 0.000 0.799 167 E HN 0.534 nan 8.360 nan 0.000 0.518 168 K N 0.463 120.833 120.400 -0.050 0.000 2.273 168 K HA 0.068 4.406 4.320 0.030 0.000 0.206 168 K C 2.211 178.665 176.600 -0.243 0.000 1.072 168 K CA 0.891 57.096 56.287 -0.137 0.000 0.953 168 K CB 0.167 32.590 32.500 -0.128 0.000 1.043 168 K HN 0.087 nan 8.250 nan 0.000 0.477 169 V N 0.871 120.640 119.914 -0.241 0.000 3.305 169 V HA -0.165 3.973 4.120 0.030 0.000 0.269 169 V C 2.362 178.398 176.094 -0.097 0.000 1.157 169 V CA 1.120 63.273 62.300 -0.245 0.000 1.157 169 V CB -1.662 30.059 31.823 -0.171 0.000 0.772 169 V HN 0.452 nan 8.190 nan 0.000 0.498 170 C N -0.087 119.183 119.300 -0.050 0.000 2.403 170 C HA -0.109 4.369 4.460 0.030 0.000 0.279 170 C C 2.414 177.416 174.990 0.021 0.000 1.269 170 C CA 0.778 59.797 59.018 0.003 0.000 1.774 170 C CB -1.953 25.800 27.740 0.022 0.000 1.993 170 C HN 0.579 nan 8.230 nan 0.000 0.496 171 L N 0.522 121.742 121.223 -0.006 0.000 2.275 171 L HA -0.018 4.340 4.340 0.030 0.000 0.215 171 L C 2.662 179.612 176.870 0.133 0.000 1.119 171 L CA 1.218 56.089 54.840 0.051 0.000 0.790 171 L CB -0.520 41.553 42.059 0.024 0.000 0.919 171 L HN 0.338 nan 8.230 nan 0.000 0.443 172 I N 0.015 120.641 120.570 0.094 0.000 2.756 172 I HA -0.146 4.042 4.170 0.030 0.000 0.262 172 I C 2.362 178.650 176.117 0.285 0.000 1.225 172 I CA 0.996 62.403 61.300 0.178 0.000 1.472 172 I CB -0.470 37.585 38.000 0.092 0.000 1.094 172 I HN 0.234 nan 8.210 nan 0.000 0.454 173 G N -0.985 107.956 108.800 0.235 0.000 2.744 173 G HA2 -0.125 3.853 3.960 0.030 0.000 0.211 173 G HA3 -0.125 3.853 3.960 0.030 0.000 0.211 173 G C 1.088 176.267 174.900 0.465 0.000 1.143 173 G CA 0.809 46.076 45.100 0.278 0.000 0.788 173 G HN 0.498 nan 8.290 nan 0.000 0.534 174 C N -2.575 117.007 119.300 0.469 0.000 3.269 174 C HA 0.440 4.918 4.460 0.030 0.000 0.227 174 C C 2.844 178.076 174.990 0.402 0.000 2.518 174 C CA 1.486 60.871 59.018 0.611 0.000 1.174 174 C CB -0.422 27.550 27.740 0.388 0.000 1.363 174 C HN 0.319 nan 8.230 nan 0.000 0.689 175 G N 0.386 109.329 108.800 0.238 0.000 2.421 175 G HA2 -0.155 3.823 3.960 0.030 0.000 0.216 175 G HA3 -0.155 3.823 3.960 0.030 0.000 0.216 175 G C 1.343 176.313 174.900 0.117 0.000 1.171 175 G CA 1.443 46.644 45.100 0.168 0.000 0.775 175 G HN 0.611 nan 8.290 nan 0.000 0.543 176 F N 2.250 122.217 119.950 0.028 0.000 2.075 176 F HA -0.087 4.459 4.527 0.032 0.000 0.297 176 F C 2.911 178.670 175.800 -0.069 0.000 1.113 176 F CA 2.044 60.010 58.000 -0.055 0.000 1.218 176 F CB -0.401 38.512 39.000 -0.145 0.000 0.984 176 F HN 0.152 nan 8.300 nan 0.000 0.472 177 S N -0.301 115.298 115.700 -0.169 0.000 2.382 177 S HA -0.185 4.303 4.470 0.030 0.000 0.228 177 S C 1.937 176.394 174.600 -0.237 0.000 1.027 177 S CA 1.667 59.681 58.200 -0.310 0.000 0.991 177 S CB -0.756 62.186 63.200 -0.431 0.000 0.823 177 S HN 0.503 nan 8.310 nan 0.000 0.469 178 T N 1.660 116.138 114.554 -0.128 0.000 2.652 178 T HA -0.079 4.289 4.350 0.030 0.000 0.267 178 T C 2.080 176.723 174.700 -0.096 0.000 1.039 178 T CA 1.513 63.598 62.100 -0.025 0.000 1.153 178 T CB -0.917 68.057 68.868 0.178 0.000 0.863 178 T HN 0.554 nan 8.240 nan 0.000 0.428 179 G N -0.485 108.233 108.800 -0.138 0.000 2.404 179 G HA2 -0.203 3.775 3.960 0.030 0.000 0.215 179 G HA3 -0.203 3.775 3.960 0.030 0.000 0.215 179 G C 1.404 176.143 174.900 -0.269 0.000 1.174 179 G CA 0.591 45.584 45.100 -0.178 0.000 0.780 179 G HN 0.497 nan 8.290 nan 0.000 0.537 180 Y N 1.802 121.765 120.300 -0.561 0.000 2.128 180 Y HA -0.071 4.497 4.550 0.030 0.000 0.284 180 Y C 2.847 178.542 175.900 -0.341 0.000 1.154 180 Y CA 1.866 59.634 58.100 -0.554 0.000 1.149 180 Y CB -0.464 37.380 38.460 -1.027 0.000 0.976 180 Y HN 0.142 nan 8.280 nan 0.000 0.505 181 G N -1.610 107.095 108.800 -0.159 0.000 2.422 181 G HA2 -0.213 3.765 3.960 0.030 0.000 0.218 181 G HA3 -0.213 3.765 3.960 0.030 0.000 0.218 181 G C 1.828 176.500 174.900 -0.381 0.000 1.140 181 G CA 0.955 45.772 45.100 -0.471 0.000 0.775 181 G HN 0.426 nan 8.290 nan 0.000 0.545 182 S N 0.933 116.489 115.700 -0.239 0.000 2.383 182 S HA -0.062 4.426 4.470 0.030 0.000 0.229 182 S C 2.711 177.302 174.600 -0.014 0.000 1.030 182 S CA 1.296 59.447 58.200 -0.082 0.000 1.002 182 S CB -0.262 62.945 63.200 0.012 0.000 0.829 182 S HN 0.596 nan 8.310 nan 0.000 0.467 183 A N 0.702 123.378 122.820 -0.240 0.000 1.855 183 A HA 0.072 4.409 4.320 0.030 0.000 0.213 183 A C 2.276 179.705 177.584 -0.258 0.000 1.195 183 A CA 1.189 53.072 52.037 -0.255 0.000 0.610 183 A CB -0.628 18.073 19.000 -0.499 0.000 0.837 183 A HN 0.345 nan 8.150 nan 0.000 0.444 184 V N -0.312 119.383 119.914 -0.366 0.000 2.788 184 V HA -0.057 4.081 4.120 0.030 0.000 0.251 184 V C 2.332 178.287 176.094 -0.232 0.000 1.068 184 V CA 2.127 64.235 62.300 -0.319 0.000 1.090 184 V CB -0.285 31.306 31.823 -0.386 0.000 0.710 184 V HN 0.646 nan 8.190 nan 0.000 0.467 185 K N -0.523 119.715 120.400 -0.270 0.000 2.286 185 K HA 0.059 4.397 4.320 0.030 0.000 0.203 185 K C 1.942 178.439 176.600 -0.170 0.000 1.078 185 K CA 0.687 56.826 56.287 -0.246 0.000 0.957 185 K CB 0.551 32.790 32.500 -0.435 0.000 1.018 185 K HN 0.209 nan 8.250 nan 0.000 0.484 186 V N 1.328 121.149 119.914 -0.156 0.000 2.273 186 V HA -0.067 4.071 4.120 0.030 0.000 0.242 186 V C 2.370 178.455 176.094 -0.016 0.000 1.035 186 V CA 1.989 64.246 62.300 -0.072 0.000 1.013 186 V CB -0.397 31.394 31.823 -0.053 0.000 0.652 186 V HN 0.431 nan 8.190 nan 0.000 0.452 187 A N -1.340 121.490 122.820 0.017 0.000 1.929 187 A HA -0.083 4.255 4.320 0.030 0.000 0.216 187 A C 1.225 178.768 177.584 -0.067 0.000 1.176 187 A CA 0.993 53.047 52.037 0.029 0.000 0.628 187 A CB -0.306 18.730 19.000 0.061 0.000 0.816 187 A HN 0.575 nan 8.150 nan 0.000 0.444 188 K N -0.697 119.613 120.400 -0.151 0.000 3.239 188 K HA -0.112 4.226 4.320 0.030 0.000 0.270 188 K C -0.489 175.886 176.600 -0.375 0.000 1.049 188 K CA 0.392 56.574 56.287 -0.176 0.000 0.769 188 K CB -2.249 30.217 32.500 -0.056 0.000 1.305 188 K HN 0.277 nan 8.250 nan 0.000 0.469 189 V N 1.541 121.077 119.914 -0.629 0.000 2.720 189 V HA -0.069 4.069 4.120 0.030 0.000 0.307 189 V C 1.382 177.247 176.094 -0.382 0.000 1.071 189 V CA 1.000 62.728 62.300 -0.954 0.000 1.199 189 V CB 0.904 32.375 31.823 -0.586 0.000 0.900 189 V HN 0.540 nan 8.190 nan 0.000 0.494 190 T N 2.585 117.042 114.554 -0.162 0.000 2.945 190 T HA 0.456 4.824 4.350 0.030 0.000 0.286 190 T C -0.318 174.408 174.700 0.043 0.000 1.025 190 T CA -0.776 61.340 62.100 0.026 0.000 1.039 190 T CB 1.371 70.330 68.868 0.151 0.000 1.068 190 T HN 0.666 nan 8.240 nan 0.000 0.497 191 Q N 0.069 119.885 119.800 0.028 0.000 2.330 191 Q HA 0.372 4.730 4.340 0.030 0.000 0.279 191 Q C 1.392 177.420 176.000 0.046 0.000 1.024 191 Q CA 1.319 57.138 55.803 0.028 0.000 0.900 191 Q CB -0.238 28.511 28.738 0.019 0.000 1.221 191 Q HN 1.287 nan 8.270 nan 0.000 0.396 192 G N 2.256 111.084 108.800 0.047 0.000 2.179 192 G HA2 -0.313 3.665 3.960 0.030 0.000 0.260 192 G HA3 -0.313 3.665 3.960 0.030 0.000 0.260 192 G C 0.089 175.032 174.900 0.072 0.000 0.977 192 G CA 0.378 45.507 45.100 0.048 0.000 0.641 192 G HN 0.897 nan 8.290 nan 0.000 0.533 193 S N -0.638 115.132 115.700 0.117 0.000 2.645 193 S HA 0.696 5.184 4.470 0.030 0.000 0.266 193 S C 0.093 174.788 174.600 0.158 0.000 1.258 193 S CA 0.507 58.813 58.200 0.177 0.000 0.990 193 S CB 1.844 65.266 63.200 0.369 0.000 0.967 193 S HN 0.553 nan 8.310 nan 0.000 0.556 194 T N 1.208 115.861 114.554 0.165 0.000 2.779 194 T HA 0.547 4.915 4.350 0.030 0.000 0.280 194 T C -0.600 174.217 174.700 0.196 0.000 0.987 194 T CA -0.436 61.744 62.100 0.134 0.000 0.966 194 T CB 0.120 69.036 68.868 0.079 0.000 0.933 194 T HN 0.767 nan 8.240 nan 0.000 0.442 195 C N 2.789 122.208 119.300 0.198 0.000 2.493 195 C HA 0.939 5.417 4.460 0.030 0.000 0.326 195 C C 0.382 175.487 174.990 0.191 0.000 1.200 195 C CA -0.849 58.334 59.018 0.275 0.000 1.739 195 C CB 0.810 28.743 27.740 0.321 0.000 2.300 195 C HN 1.002 nan 8.230 nan 0.000 0.500 196 A N 1.918 124.882 122.820 0.239 0.000 2.330 196 A HA 0.787 5.125 4.320 0.030 0.000 0.313 196 A C -1.117 176.643 177.584 0.293 0.000 1.124 196 A CA -0.287 51.841 52.037 0.152 0.000 0.774 196 A CB 0.860 19.923 19.000 0.104 0.000 1.198 196 A HN 0.732 nan 8.150 nan 0.000 0.465 197 V N 2.902 122.899 119.914 0.139 0.000 2.350 197 V HA 0.382 4.520 4.120 0.030 0.000 0.285 197 V C -1.181 174.979 176.094 0.112 0.000 1.014 197 V CA -0.256 62.176 62.300 0.220 0.000 0.831 197 V CB 0.727 32.603 31.823 0.090 0.000 1.000 197 V HN 0.707 nan 8.190 nan 0.000 0.433 198 F N 3.166 123.205 119.950 0.148 0.000 2.390 198 F HA 0.709 5.260 4.527 0.041 0.000 0.361 198 F C 0.951 176.823 175.800 0.121 0.000 1.124 198 F CA -0.082 57.991 58.000 0.122 0.000 1.149 198 F CB 1.292 40.360 39.000 0.113 0.000 1.160 198 F HN 0.760 nan 8.300 nan 0.000 0.501 199 G N 4.064 113.000 108.800 0.228 0.000 3.434 199 G HA2 -0.111 3.867 3.960 0.030 0.000 0.686 199 G HA3 -0.111 3.867 3.960 0.030 0.000 0.686 199 G C -0.794 174.189 174.900 0.139 0.000 1.099 199 G CA -1.093 44.115 45.100 0.181 0.000 0.931 199 G HN 0.676 nan 8.290 nan 0.000 0.520 200 L N 2.622 123.922 121.223 0.128 0.000 3.154 200 L HA 0.443 4.801 4.340 0.030 0.000 0.266 200 L C 1.590 178.516 176.870 0.095 0.000 1.300 200 L CA 0.041 54.949 54.840 0.115 0.000 1.028 200 L CB 0.228 42.380 42.059 0.154 0.000 1.412 200 L HN 0.763 nan 8.230 nan 0.000 0.564 201 G N -0.461 108.391 108.800 0.086 0.000 2.508 201 G HA2 0.322 4.299 3.960 0.030 0.000 0.278 201 G HA3 0.322 4.299 3.960 0.030 0.000 0.278 201 G C 1.068 176.009 174.900 0.068 0.000 1.389 201 G CA 0.236 45.377 45.100 0.069 0.000 1.050 201 G HN 0.240 nan 8.290 nan 0.000 0.522 202 G N -1.350 107.487 108.800 0.062 0.000 2.440 202 G HA2 -0.160 3.817 3.960 0.030 0.000 0.218 202 G HA3 -0.160 3.817 3.960 0.030 0.000 0.218 202 G C 1.618 176.561 174.900 0.071 0.000 1.154 202 G CA 1.545 46.687 45.100 0.070 0.000 0.767 202 G HN 0.422 nan 8.290 nan 0.000 0.552 203 V N 1.313 121.266 119.914 0.065 0.000 2.379 203 V HA 0.008 4.146 4.120 0.030 0.000 0.245 203 V C 3.114 179.222 176.094 0.023 0.000 1.044 203 V CA 1.830 64.160 62.300 0.051 0.000 1.036 203 V CB -1.054 30.813 31.823 0.074 0.000 0.664 203 V HN 0.420 nan 8.190 nan 0.000 0.453 204 G N -0.070 108.758 108.800 0.046 0.000 2.422 204 G HA2 -0.175 3.803 3.960 0.030 0.000 0.218 204 G HA3 -0.175 3.803 3.960 0.030 0.000 0.218 204 G C 1.604 176.509 174.900 0.008 0.000 1.146 204 G CA 0.734 45.853 45.100 0.032 0.000 0.769 204 G HN 0.451 nan 8.290 nan 0.000 0.547 205 L N 0.847 122.094 121.223 0.040 0.000 2.083 205 L HA -0.094 4.264 4.340 0.030 0.000 0.209 205 L C 3.139 180.035 176.870 0.044 0.000 1.083 205 L CA 1.189 56.060 54.840 0.050 0.000 0.752 205 L CB -0.289 41.818 42.059 0.079 0.000 0.899 205 L HN 0.177 nan 8.230 nan 0.000 0.433 206 S N -0.683 115.035 115.700 0.029 0.000 2.383 206 S HA -0.119 4.369 4.470 0.030 0.000 0.227 206 S C 2.054 176.587 174.600 -0.113 0.000 1.026 206 S CA 0.946 59.138 58.200 -0.013 0.000 0.981 206 S CB -0.140 63.000 63.200 -0.099 0.000 0.818 206 S HN 0.156 nan 8.310 nan 0.000 0.472 207 V N 2.396 122.204 119.914 -0.178 0.000 2.287 207 V HA -0.209 3.929 4.120 0.030 0.000 0.248 207 V C 2.085 177.995 176.094 -0.306 0.000 1.053 207 V CA 1.665 63.754 62.300 -0.353 0.000 1.027 207 V CB -0.706 30.837 31.823 -0.466 0.000 0.646 207 V HN 0.455 nan 8.190 nan 0.000 0.447 208 I N -0.850 119.625 120.570 -0.159 0.000 2.163 208 I HA -0.343 3.844 4.170 0.030 0.000 0.243 208 I C 2.580 178.672 176.117 -0.041 0.000 1.085 208 I CA 1.940 63.186 61.300 -0.089 0.000 1.347 208 I CB -0.349 37.637 38.000 -0.022 0.000 1.044 208 I HN 0.285 nan 8.210 nan 0.000 0.408 209 M N 0.236 119.857 119.600 0.035 0.000 2.082 209 M HA -0.193 4.305 4.480 0.030 0.000 0.258 209 M C 2.397 178.753 176.300 0.094 0.000 1.069 209 M CA 2.252 57.643 55.300 0.152 0.000 1.102 209 M CB -0.974 31.823 32.600 0.328 0.000 1.336 209 M HN 0.415 nan 8.290 nan 0.000 0.404 210 G N -0.624 108.110 108.800 -0.111 0.000 2.418 210 G HA2 -0.204 3.774 3.960 0.030 0.000 0.217 210 G HA3 -0.204 3.774 3.960 0.030 0.000 0.217 210 G C 1.493 176.192 174.900 -0.335 0.000 1.158 210 G CA 1.041 45.831 45.100 -0.516 0.000 0.771 210 G HN 0.485 nan 8.290 nan 0.000 0.545 211 C N 0.087 119.235 119.300 -0.254 0.000 2.429 211 C HA 0.044 4.522 4.460 0.030 0.000 0.277 211 C C 2.727 177.666 174.990 -0.086 0.000 1.262 211 C CA 1.197 60.114 59.018 -0.168 0.000 1.733 211 C CB -0.633 27.034 27.740 -0.121 0.000 2.010 211 C HN 0.594 nan 8.230 nan 0.000 0.483 212 K N 1.315 121.688 120.400 -0.044 0.000 2.057 212 K HA -0.079 4.259 4.320 0.030 0.000 0.206 212 K C 2.085 178.693 176.600 0.013 0.000 1.050 212 K CA 1.514 57.803 56.287 0.004 0.000 0.935 212 K CB -0.307 32.215 32.500 0.037 0.000 0.715 212 K HN 0.371 nan 8.250 nan 0.000 0.439 213 A N 0.767 123.598 122.820 0.018 0.000 1.972 213 A HA -0.045 4.293 4.320 0.030 0.000 0.219 213 A C 2.180 179.757 177.584 -0.011 0.000 1.169 213 A CA 1.685 53.750 52.037 0.046 0.000 0.635 213 A CB -0.643 18.426 19.000 0.115 0.000 0.810 213 A HN 0.465 nan 8.150 nan 0.000 0.446 214 A N -1.909 120.865 122.820 -0.077 0.000 2.238 214 A HA 0.409 4.747 4.320 0.030 0.000 0.208 214 A C 1.732 179.291 177.584 -0.042 0.000 1.177 214 A CA 1.202 53.189 52.037 -0.084 0.000 0.804 214 A CB -0.833 18.073 19.000 -0.157 0.000 0.823 214 A HN 1.874 nan 8.150 nan 0.000 0.482 215 G N -1.859 106.931 108.800 -0.017 0.000 2.131 215 G HA2 0.121 4.099 3.960 0.030 0.000 0.223 215 G HA3 0.121 4.099 3.960 0.030 0.000 0.223 215 G C 0.432 175.340 174.900 0.013 0.000 0.990 215 G CA 0.209 45.311 45.100 0.004 0.000 0.671 215 G HN 1.589 nan 8.290 nan 0.000 0.521 216 A N -0.146 122.680 122.820 0.010 0.000 2.561 216 A HA 0.680 5.018 4.320 0.030 0.000 0.234 216 A C 1.709 179.317 177.584 0.040 0.000 1.055 216 A CA 1.177 53.238 52.037 0.040 0.000 0.756 216 A CB 0.375 19.404 19.000 0.048 0.000 0.986 216 A HN 1.822 nan 8.150 nan 0.000 0.505 217 A N 2.705 125.555 122.820 0.049 0.000 1.975 217 A HA 0.192 4.530 4.320 0.030 0.000 0.215 217 A C 1.186 178.791 177.584 0.035 0.000 1.170 217 A CA 0.811 52.871 52.037 0.038 0.000 0.656 217 A CB 0.074 19.096 19.000 0.037 0.000 0.821 217 A HN 0.772 nan 8.150 nan 0.000 0.449 218 R N -0.967 119.560 120.500 0.045 0.000 2.575 218 R HA 0.675 5.033 4.340 0.030 0.000 0.293 218 R C -1.785 174.542 176.300 0.044 0.000 0.983 218 R CA -0.306 55.815 56.100 0.034 0.000 0.887 218 R CB 1.853 32.171 30.300 0.030 0.000 1.184 218 R HN 0.218 nan 8.270 nan 0.000 0.445 219 I N 4.702 125.286 120.570 0.023 0.000 2.493 219 I HA 0.339 4.527 4.170 0.030 0.000 0.279 219 I C -0.552 175.557 176.117 -0.014 0.000 1.045 219 I CA -0.452 60.862 61.300 0.022 0.000 1.106 219 I CB 1.683 39.691 38.000 0.014 0.000 1.216 219 I HN 0.436 nan 8.210 nan 0.000 0.459 220 I N 5.395 125.951 120.570 -0.023 0.000 2.297 220 I HA 0.372 4.560 4.170 0.030 0.000 0.291 220 I C 0.975 177.019 176.117 -0.122 0.000 1.033 220 I CA -0.250 60.998 61.300 -0.087 0.000 1.253 220 I CB 1.160 39.103 38.000 -0.096 0.000 1.396 220 I HN 0.584 nan 8.210 nan 0.000 0.476 221 G N 5.678 114.383 108.800 -0.158 0.000 2.395 221 G HA2 0.531 4.509 3.960 0.030 0.000 0.283 221 G HA3 0.531 4.509 3.960 0.030 0.000 0.283 221 G C -0.599 174.164 174.900 -0.228 0.000 1.178 221 G CA -0.245 44.765 45.100 -0.151 0.000 0.837 221 G HN 0.373 nan 8.290 nan 0.000 0.518 222 V N 2.953 122.755 119.914 -0.186 0.000 2.483 222 V HA 0.540 4.678 4.120 0.030 0.000 0.297 222 V C -0.875 175.253 176.094 0.057 0.000 1.027 222 V CA -0.736 61.449 62.300 -0.191 0.000 0.855 222 V CB 1.702 33.149 31.823 -0.627 0.000 0.995 222 V HN 0.807 nan 8.190 nan 0.000 0.424 223 D N 2.610 123.163 120.400 0.256 0.000 2.717 223 D HA 0.350 5.008 4.640 0.030 0.000 0.223 223 D C 0.586 177.020 176.300 0.224 0.000 1.240 223 D CA -0.484 53.670 54.000 0.258 0.000 0.801 223 D CB 2.571 43.536 40.800 0.276 0.000 1.556 223 D HN 0.508 nan 8.370 nan 0.000 0.462 224 I N -0.238 120.409 120.570 0.129 0.000 3.291 224 I HA 0.179 4.367 4.170 0.030 0.000 0.279 224 I C 0.488 176.598 176.117 -0.012 0.000 1.294 224 I CA 0.170 61.519 61.300 0.082 0.000 1.428 224 I CB -0.066 37.983 38.000 0.081 0.000 1.070 224 I HN -0.038 nan 8.210 nan 0.000 0.478 225 N N 2.910 121.568 118.700 -0.070 0.000 2.546 225 N HA 0.128 4.886 4.740 0.030 0.000 0.238 225 N C 0.840 176.087 175.510 -0.438 0.000 0.984 225 N CA -0.466 52.486 53.050 -0.163 0.000 0.935 225 N CB 0.970 39.406 38.487 -0.085 0.000 1.122 225 N HN 0.366 nan 8.380 nan 0.000 0.510 226 K N 1.343 121.392 120.400 -0.585 0.000 2.362 226 K HA -0.052 4.286 4.320 0.030 0.000 0.200 226 K C -0.063 176.116 176.600 -0.702 0.000 1.046 226 K CA 0.763 56.374 56.287 -1.126 0.000 0.952 226 K CB 0.298 32.439 32.500 -0.599 0.000 0.753 226 K HN 0.253 nan 8.250 nan 0.000 0.466 227 D N 1.598 121.793 120.400 -0.343 0.000 2.350 227 D HA -0.072 4.585 4.640 0.030 0.000 0.216 227 D C 1.270 177.501 176.300 -0.115 0.000 0.968 227 D CA 0.789 54.689 54.000 -0.167 0.000 0.894 227 D CB 0.136 40.882 40.800 -0.091 0.000 0.909 227 D HN 0.165 nan 8.370 nan 0.000 0.520 228 K N -0.014 120.291 120.400 -0.158 0.000 2.459 228 K HA 0.027 4.365 4.320 0.030 0.000 0.193 228 K C 1.472 178.183 176.600 0.185 0.000 1.030 228 K CA 0.031 56.327 56.287 0.015 0.000 1.026 228 K CB -0.098 32.429 32.500 0.045 0.000 0.809 228 K HN 0.175 nan 8.250 nan 0.000 0.504 229 F N 1.235 121.201 119.950 0.025 0.000 2.206 229 F HA 0.001 4.545 4.527 0.028 0.000 0.298 229 F C 2.399 178.212 175.800 0.022 0.000 1.090 229 F CA 0.221 58.234 58.000 0.022 0.000 1.323 229 F CB -1.314 37.699 39.000 0.021 0.000 1.028 229 F HN -0.034 nan 8.300 nan 0.000 0.492 230 A N 0.097 123.037 122.820 0.202 0.000 1.877 230 A HA -0.247 4.091 4.320 0.030 0.000 0.216 230 A C 2.247 179.889 177.584 0.096 0.000 1.186 230 A CA 2.099 54.209 52.037 0.121 0.000 0.620 230 A CB -0.670 18.380 19.000 0.082 0.000 0.822 230 A HN 0.221 nan 8.150 nan 0.000 0.443 231 K N 0.191 120.647 120.400 0.094 0.000 2.097 231 K HA 0.075 4.413 4.320 0.030 0.000 0.205 231 K C 1.952 178.602 176.600 0.083 0.000 1.050 231 K CA 1.536 57.871 56.287 0.079 0.000 0.938 231 K CB -0.594 31.949 32.500 0.072 0.000 0.718 231 K HN 0.313 nan 8.250 nan 0.000 0.442 232 A N 0.929 123.812 122.820 0.104 0.000 1.908 232 A HA -0.205 4.133 4.320 0.030 0.000 0.218 232 A C 1.954 179.572 177.584 0.055 0.000 1.181 232 A CA 1.998 54.085 52.037 0.083 0.000 0.627 232 A CB -0.467 18.592 19.000 0.099 0.000 0.818 232 A HN 0.390 nan 8.150 nan 0.000 0.445 233 K N -0.578 119.855 120.400 0.055 0.000 2.097 233 K HA -0.146 4.192 4.320 0.030 0.000 0.205 233 K C 2.102 178.727 176.600 0.041 0.000 1.050 233 K CA 1.303 57.611 56.287 0.035 0.000 0.938 233 K CB -0.129 32.391 32.500 0.034 0.000 0.718 233 K HN 0.721 nan 8.250 nan 0.000 0.442 234 E N 1.122 121.352 120.200 0.050 0.000 2.118 234 E HA -0.179 4.189 4.350 0.030 0.000 0.195 234 E C 1.591 178.223 176.600 0.053 0.000 0.992 234 E CA 1.617 58.046 56.400 0.048 0.000 0.804 234 E CB 0.150 29.879 29.700 0.050 0.000 0.741 234 E HN 0.236 nan 8.360 nan 0.000 0.458 235 V N -3.610 116.340 119.914 0.060 0.000 3.649 235 V HA 0.450 4.588 4.120 0.030 0.000 0.275 235 V C 1.125 177.256 176.094 0.062 0.000 1.281 235 V CA 0.689 63.032 62.300 0.071 0.000 1.143 235 V CB 0.471 32.347 31.823 0.088 0.000 0.892 235 V HN 0.349 nan 8.190 nan 0.000 0.441 236 G N -0.627 108.199 108.800 0.044 0.000 2.613 236 G HA2 0.126 4.104 3.960 0.030 0.000 0.199 236 G HA3 0.126 4.104 3.960 0.030 0.000 0.199 236 G C 0.412 175.322 174.900 0.016 0.000 0.991 236 G CA -0.011 45.108 45.100 0.032 0.000 0.756 236 G HN 1.317 nan 8.290 nan 0.000 0.515 237 A N 1.125 123.950 122.820 0.009 0.000 2.511 237 A HA 0.552 4.890 4.320 0.030 0.000 0.242 237 A C 1.656 179.230 177.584 -0.016 0.000 1.069 237 A CA 1.600 53.630 52.037 -0.013 0.000 0.763 237 A CB 0.274 19.255 19.000 -0.032 0.000 1.001 237 A HN 1.269 nan 8.150 nan 0.000 0.498 238 T N -0.309 114.232 114.554 -0.022 0.000 3.067 238 T HA 0.260 4.628 4.350 0.030 0.000 0.257 238 T C 0.378 175.054 174.700 -0.040 0.000 1.105 238 T CA 0.968 63.057 62.100 -0.020 0.000 1.104 238 T CB -0.132 68.731 68.868 -0.008 0.000 0.925 238 T HN 0.747 nan 8.240 nan 0.000 0.498 239 E N -1.129 119.027 120.200 -0.074 0.000 2.388 239 E HA 0.561 4.929 4.350 0.030 0.000 0.280 239 E C -1.820 174.653 176.600 -0.213 0.000 1.019 239 E CA -1.007 55.325 56.400 -0.113 0.000 0.806 239 E CB 2.138 31.786 29.700 -0.086 0.000 1.246 239 E HN 0.139 nan 8.360 nan 0.000 0.443 240 C N 1.408 120.501 119.300 -0.345 0.000 2.698 240 C HA 0.756 5.234 4.460 0.030 0.000 0.309 240 C C -0.795 173.819 174.990 -0.626 0.000 1.186 240 C CA -0.684 57.923 59.018 -0.685 0.000 1.474 240 C CB 1.185 28.094 27.740 -1.385 0.000 2.020 240 C HN 0.531 nan 8.230 nan 0.000 0.474 241 V N 1.141 120.768 119.914 -0.479 0.000 2.789 241 V HA 0.701 4.839 4.120 0.030 0.000 0.311 241 V C -0.921 175.267 176.094 0.156 0.000 1.073 241 V CA -0.421 61.830 62.300 -0.081 0.000 0.921 241 V CB 1.941 33.744 31.823 -0.033 0.000 1.009 241 V HN 0.821 nan 8.190 nan 0.000 0.426 242 N N 4.397 123.342 118.700 0.407 0.000 2.444 242 N HA 0.539 5.297 4.740 0.030 0.000 0.262 242 N C -1.955 173.770 175.510 0.357 0.000 0.974 242 N CA -2.345 50.947 53.050 0.403 0.000 0.933 242 N CB 2.136 40.836 38.487 0.355 0.000 1.137 242 N HN 0.389 nan 8.380 nan 0.000 0.498 243 P HA -0.148 nan 4.420 nan 0.000 0.217 243 P C 0.633 178.087 177.300 0.257 0.000 1.148 243 P CA 1.431 64.673 63.100 0.237 0.000 0.828 243 P CB 0.325 32.119 31.700 0.157 0.000 0.783 244 Q N -1.010 118.903 119.800 0.188 0.000 2.437 244 Q HA -0.129 4.229 4.340 0.030 0.000 0.210 244 Q C 1.057 177.114 176.000 0.096 0.000 0.972 244 Q CA 0.845 56.723 55.803 0.125 0.000 0.903 244 Q CB -0.418 28.370 28.738 0.084 0.000 0.967 244 Q HN 0.340 nan 8.270 nan 0.000 0.486 245 D N -0.814 119.642 120.400 0.095 0.000 2.347 245 D HA -0.025 4.633 4.640 0.030 0.000 0.213 245 D C -0.421 175.729 176.300 -0.251 0.000 0.985 245 D CA 0.728 54.660 54.000 -0.113 0.000 0.879 245 D CB 0.239 40.922 40.800 -0.194 0.000 0.919 245 D HN 0.170 nan 8.370 nan 0.000 0.526 246 Y N 0.167 120.488 120.300 0.035 0.000 2.409 246 Y HA 0.286 4.854 4.550 0.031 0.000 0.339 246 Y C 1.504 177.419 175.900 0.025 0.000 1.033 246 Y CA -0.785 57.332 58.100 0.028 0.000 1.094 246 Y CB 1.683 40.159 38.460 0.027 0.000 1.210 246 Y HN -0.398 nan 8.280 nan 0.000 0.456 247 K N 1.175 121.669 120.400 0.157 0.000 2.296 247 K HA 0.036 4.374 4.320 0.030 0.000 0.200 247 K C -0.062 176.600 176.600 0.102 0.000 1.048 247 K CA 0.782 57.129 56.287 0.099 0.000 0.966 247 K CB 0.216 32.753 32.500 0.062 0.000 0.754 247 K HN 0.516 nan 8.250 nan 0.000 0.466 248 K N 1.278 121.753 120.400 0.126 0.000 2.098 248 K HA 0.244 4.582 4.320 0.030 0.000 0.258 248 K C -2.639 173.997 176.600 0.059 0.000 0.973 248 K CA -2.316 54.016 56.287 0.075 0.000 0.898 248 K CB 0.910 33.443 32.500 0.056 0.000 1.057 248 K HN -0.232 nan 8.250 nan 0.000 0.447 249 P HA -0.045 nan 4.420 nan 0.000 0.266 249 P C 0.386 177.679 177.300 -0.012 0.000 1.195 249 P CA -0.011 63.102 63.100 0.021 0.000 0.768 249 P CB 0.394 32.101 31.700 0.012 0.000 0.838 250 I N 2.556 123.124 120.570 -0.004 0.000 2.454 250 I HA -0.253 3.935 4.170 0.030 0.000 0.254 250 I C 2.233 178.335 176.117 -0.025 0.000 1.156 250 I CA 1.403 62.666 61.300 -0.062 0.000 1.433 250 I CB -0.619 37.371 38.000 -0.016 0.000 1.082 250 I HN 0.430 nan 8.210 nan 0.000 0.432 251 Q N -0.178 119.635 119.800 0.021 0.000 2.124 251 Q HA -0.281 4.077 4.340 0.030 0.000 0.202 251 Q C 2.040 178.020 176.000 -0.034 0.000 0.977 251 Q CA 1.932 57.741 55.803 0.010 0.000 0.850 251 Q CB -0.757 27.970 28.738 -0.017 0.000 0.901 251 Q HN 0.678 nan 8.270 nan 0.000 0.429 252 E N 0.763 120.936 120.200 -0.044 0.000 2.072 252 E HA -0.131 4.237 4.350 0.030 0.000 0.190 252 E C 2.090 178.649 176.600 -0.069 0.000 0.982 252 E CA 1.121 57.491 56.400 -0.049 0.000 0.803 252 E CB 0.179 29.859 29.700 -0.033 0.000 0.755 252 E HN 0.271 nan 8.360 nan 0.000 0.453 253 V N 1.436 121.280 119.914 -0.116 0.000 2.287 253 V HA -0.289 3.849 4.120 0.030 0.000 0.248 253 V C 2.466 178.470 176.094 -0.150 0.000 1.053 253 V CA 1.639 63.828 62.300 -0.185 0.000 1.027 253 V CB -0.476 31.074 31.823 -0.455 0.000 0.646 253 V HN 0.340 nan 8.190 nan 0.000 0.447 254 L N -0.501 120.643 121.223 -0.132 0.000 2.093 254 L HA -0.151 4.207 4.340 0.030 0.000 0.208 254 L C 2.617 179.451 176.870 -0.061 0.000 1.085 254 L CA 1.784 56.569 54.840 -0.092 0.000 0.755 254 L CB -0.937 41.089 42.059 -0.054 0.000 0.904 254 L HN 0.348 nan 8.230 nan 0.000 0.435 255 T N -1.025 113.494 114.554 -0.058 0.000 2.746 255 T HA -0.208 4.160 4.350 0.030 0.000 0.267 255 T C 1.859 176.530 174.700 -0.047 0.000 1.039 255 T CA 1.356 63.423 62.100 -0.056 0.000 1.142 255 T CB -0.146 68.685 68.868 -0.062 0.000 0.866 255 T HN 0.303 nan 8.240 nan 0.000 0.444 256 E N 1.230 121.403 120.200 -0.045 0.000 2.077 256 E HA -0.095 4.273 4.350 0.030 0.000 0.193 256 E C 2.164 178.748 176.600 -0.026 0.000 0.989 256 E CA 1.174 57.556 56.400 -0.031 0.000 0.800 256 E CB -0.307 29.378 29.700 -0.024 0.000 0.746 256 E HN 0.507 nan 8.360 nan 0.000 0.452 257 M N 0.561 120.140 119.600 -0.035 0.000 2.213 257 M HA -0.135 4.363 4.480 0.030 0.000 0.263 257 M C 2.070 178.358 176.300 -0.019 0.000 1.062 257 M CA 1.850 57.133 55.300 -0.027 0.000 1.105 257 M CB -0.131 32.443 32.600 -0.044 0.000 1.385 257 M HN 0.070 nan 8.290 nan 0.000 0.417 258 S N -1.037 114.650 115.700 -0.022 0.000 2.597 258 S HA 0.161 4.649 4.470 0.030 0.000 0.224 258 S C 0.153 174.747 174.600 -0.009 0.000 0.955 258 S CA -0.289 57.904 58.200 -0.012 0.000 0.933 258 S CB -0.722 62.469 63.200 -0.014 0.000 0.788 258 S HN 0.589 nan 8.310 nan 0.000 0.488 259 N N 0.946 119.638 118.700 -0.012 0.000 2.740 259 N HA -0.132 4.626 4.740 0.030 0.000 0.248 259 N C 0.585 176.085 175.510 -0.017 0.000 1.062 259 N CA 0.607 53.651 53.050 -0.009 0.000 0.704 259 N CB -1.472 37.016 38.487 0.002 0.000 0.968 259 N HN 0.875 nan 8.380 nan 0.000 0.547 260 G N -2.247 106.532 108.800 -0.035 0.000 2.198 260 G HA2 0.415 4.393 3.960 0.030 0.000 0.156 260 G HA3 0.415 4.393 3.960 0.030 0.000 0.156 260 G C 0.341 175.184 174.900 -0.095 0.000 1.012 260 G CA 0.056 45.120 45.100 -0.058 0.000 0.692 260 G HN 1.382 nan 8.290 nan 0.000 0.492 261 G N -1.792 106.958 108.800 -0.083 0.000 2.465 261 G HA2 0.494 4.472 3.960 0.030 0.000 0.681 261 G HA3 0.494 4.472 3.960 0.030 0.000 0.681 261 G C -0.015 174.833 174.900 -0.087 0.000 1.340 261 G CA 0.139 45.174 45.100 -0.109 0.000 0.884 261 G HN 1.896 nan 8.290 nan 0.000 0.650 262 V N -0.809 119.061 119.914 -0.073 0.000 2.953 262 V HA 0.601 4.739 4.120 0.030 0.000 0.304 262 V C 1.128 177.168 176.094 -0.091 0.000 1.073 262 V CA 0.651 62.929 62.300 -0.036 0.000 1.064 262 V CB 1.581 33.413 31.823 0.014 0.000 1.047 262 V HN 0.732 nan 8.190 nan 0.000 0.478 263 D N 1.066 121.422 120.400 -0.074 0.000 2.123 263 D HA 0.057 4.715 4.640 0.030 0.000 0.200 263 D C -0.081 175.789 176.300 -0.717 0.000 0.976 263 D CA 1.967 55.777 54.000 -0.317 0.000 0.831 263 D CB 0.088 40.727 40.800 -0.268 0.000 0.974 263 D HN 0.571 nan 8.370 nan 0.000 0.469 264 F N 0.013 119.967 119.950 0.006 0.000 2.557 264 F HA 0.241 4.785 4.527 0.029 0.000 0.316 264 F C 0.056 175.771 175.800 -0.142 0.000 1.141 264 F CA -0.987 56.950 58.000 -0.105 0.000 0.922 264 F CB 2.082 41.061 39.000 -0.034 0.000 1.194 264 F HN -0.307 nan 8.300 nan 0.000 0.443 265 S N 1.661 117.259 115.700 -0.170 0.000 2.599 265 S HA 0.888 5.376 4.470 0.030 0.000 0.294 265 S C -1.379 172.987 174.600 -0.389 0.000 1.094 265 S CA -0.706 57.458 58.200 -0.060 0.000 0.931 265 S CB 1.871 65.116 63.200 0.075 0.000 1.093 265 S HN 0.329 nan 8.310 nan 0.000 0.488 266 F N 0.443 120.532 119.950 0.232 0.000 2.557 266 F HA 0.472 5.018 4.527 0.032 0.000 0.316 266 F C 0.107 176.031 175.800 0.208 0.000 1.141 266 F CA -0.625 57.483 58.000 0.180 0.000 0.922 266 F CB 1.944 41.028 39.000 0.139 0.000 1.194 266 F HN 0.602 nan 8.300 nan 0.000 0.443 267 E N 3.047 123.397 120.200 0.250 0.000 2.115 267 E HA 0.415 4.783 4.350 0.030 0.000 0.282 267 E C -0.776 175.947 176.600 0.206 0.000 0.987 267 E CA -0.120 56.381 56.400 0.168 0.000 0.797 267 E CB 1.543 31.268 29.700 0.042 0.000 1.086 267 E HN 0.521 nan 8.360 nan 0.000 0.397 268 V N 6.373 126.425 119.914 0.230 0.000 2.778 268 V HA 0.227 4.365 4.120 0.030 0.000 0.356 268 V C 0.782 176.978 176.094 0.171 0.000 1.283 268 V CA -0.089 62.323 62.300 0.187 0.000 1.247 268 V CB -0.431 31.494 31.823 0.170 0.000 1.408 268 V HN 0.597 nan 8.190 nan 0.000 0.620 269 I N 0.460 121.130 120.570 0.167 0.000 3.623 269 I HA 0.609 4.797 4.170 0.030 0.000 0.253 269 I C 1.551 177.764 176.117 0.160 0.000 1.144 269 I CA 0.729 62.126 61.300 0.161 0.000 1.461 269 I CB 0.541 38.640 38.000 0.164 0.000 1.575 269 I HN 0.421 nan 8.210 nan 0.000 0.445 270 G N 2.406 111.281 108.800 0.124 0.000 2.337 270 G HA2 -0.104 3.874 3.960 0.030 0.000 0.134 270 G HA3 -0.104 3.874 3.960 0.030 0.000 0.134 270 G C -0.295 174.635 174.900 0.050 0.000 1.052 270 G CA -0.689 44.466 45.100 0.091 0.000 0.737 270 G HN 0.218 nan 8.290 nan 0.000 0.485 271 R N -0.569 119.960 120.500 0.049 0.000 2.686 271 R HA 0.623 4.981 4.340 0.030 0.000 0.286 271 R C 1.514 177.828 176.300 0.024 0.000 0.969 271 R CA -1.006 55.115 56.100 0.035 0.000 0.898 271 R CB 1.426 31.756 30.300 0.050 0.000 1.183 271 R HN 0.080 nan 8.270 nan 0.000 0.456 272 L N 1.386 122.620 121.223 0.017 0.000 2.042 272 L HA -0.253 4.105 4.340 0.030 0.000 0.210 272 L C 1.833 178.720 176.870 0.028 0.000 1.076 272 L CA 1.624 56.478 54.840 0.023 0.000 0.749 272 L CB -0.453 41.617 42.059 0.017 0.000 0.893 272 L HN 0.756 nan 8.230 nan 0.000 0.432 273 D N -0.665 119.747 120.400 0.019 0.000 2.117 273 D HA -0.191 4.467 4.640 0.030 0.000 0.197 273 D C 1.921 178.210 176.300 -0.018 0.000 0.987 273 D CA 1.936 55.942 54.000 0.009 0.000 0.829 273 D CB -0.901 39.910 40.800 0.018 0.000 0.961 273 D HN 0.381 nan 8.370 nan 0.000 0.460 274 T N -2.040 112.500 114.554 -0.023 0.000 2.995 274 T HA 0.017 4.385 4.350 0.030 0.000 0.269 274 T C 2.167 176.749 174.700 -0.196 0.000 1.091 274 T CA 0.666 62.697 62.100 -0.115 0.000 1.128 274 T CB -0.421 68.431 68.868 -0.028 0.000 0.891 274 T HN 0.086 nan 8.240 nan 0.000 0.492 275 M N 0.902 120.473 119.600 -0.049 0.000 2.117 275 M HA -0.032 4.465 4.480 0.030 0.000 0.262 275 M C 2.426 178.758 176.300 0.053 0.000 1.065 275 M CA 1.275 56.608 55.300 0.056 0.000 1.114 275 M CB -0.523 32.171 32.600 0.158 0.000 1.361 275 M HN 0.143 nan 8.290 nan 0.000 0.408 276 V N -0.372 119.548 119.914 0.010 0.000 2.358 276 V HA -0.209 3.929 4.120 0.030 0.000 0.246 276 V C 2.302 178.278 176.094 -0.198 0.000 1.047 276 V CA 2.096 64.340 62.300 -0.094 0.000 1.035 276 V CB -1.034 30.764 31.823 -0.041 0.000 0.658 276 V HN 0.481 nan 8.190 nan 0.000 0.452 277 T N 0.616 115.059 114.554 -0.185 0.000 2.684 277 T HA -0.192 4.176 4.350 0.030 0.000 0.267 277 T C 2.077 176.590 174.700 -0.312 0.000 1.036 277 T CA 1.786 63.766 62.100 -0.199 0.000 1.148 277 T CB -0.433 68.353 68.868 -0.136 0.000 0.863 277 T HN 0.570 nan 8.240 nan 0.000 0.436 278 A N 1.107 123.591 122.820 -0.560 0.000 1.902 278 A HA -0.013 4.325 4.320 0.030 0.000 0.217 278 A C 2.241 179.644 177.584 -0.302 0.000 1.181 278 A CA 1.338 53.029 52.037 -0.578 0.000 0.623 278 A CB -0.791 17.794 19.000 -0.692 0.000 0.818 278 A HN 0.421 nan 8.150 nan 0.000 0.443 279 L N -0.235 120.763 121.223 -0.375 0.000 2.017 279 L HA -0.112 4.246 4.340 0.030 0.000 0.208 279 L C 2.565 179.204 176.870 -0.384 0.000 1.073 279 L CA 2.661 57.181 54.840 -0.533 0.000 0.745 279 L CB -0.797 40.631 42.059 -1.051 0.000 0.894 279 L HN 0.318 nan 8.230 nan 0.000 0.432 280 S N -1.264 114.247 115.700 -0.316 0.000 2.399 280 S HA -0.215 4.273 4.470 0.030 0.000 0.231 280 S C 2.211 176.712 174.600 -0.165 0.000 1.022 280 S CA 1.209 59.272 58.200 -0.228 0.000 0.983 280 S CB -0.855 62.240 63.200 -0.174 0.000 0.803 280 S HN 0.791 nan 8.310 nan 0.000 0.480 281 C N 1.195 120.424 119.300 -0.117 0.000 2.539 281 C HA 0.428 4.906 4.460 0.030 0.000 0.271 281 C C 1.287 176.226 174.990 -0.086 0.000 1.412 281 C CA -1.564 57.422 59.018 -0.055 0.000 1.729 281 C CB -2.580 25.200 27.740 0.066 0.000 1.739 281 C HN 0.517 nan 8.230 nan 0.000 0.570 282 C N 1.953 121.165 119.300 -0.147 0.000 2.534 282 C HA 0.320 4.797 4.460 0.030 0.000 0.385 282 C C 0.662 175.512 174.990 -0.234 0.000 1.264 282 C CA -0.017 58.889 59.018 -0.186 0.000 2.342 282 C CB 0.363 27.969 27.740 -0.224 0.000 2.564 282 C HN 0.622 nan 8.230 nan 0.000 0.603 283 Q N 1.892 121.511 119.800 -0.302 0.000 2.311 283 Q HA -0.000 4.358 4.340 0.030 0.000 0.272 283 Q C 1.246 176.985 176.000 -0.436 0.000 1.012 283 Q CA 0.536 56.082 55.803 -0.429 0.000 0.891 283 Q CB 0.659 28.968 28.738 -0.714 0.000 1.201 283 Q HN 0.939 nan 8.270 nan 0.000 0.391 284 E N 3.062 123.059 120.200 -0.338 0.000 2.204 284 E HA -0.167 4.201 4.350 0.030 0.000 0.195 284 E C 0.951 177.407 176.600 -0.241 0.000 0.990 284 E CA 1.251 57.499 56.400 -0.253 0.000 0.821 284 E CB 0.015 29.604 29.700 -0.185 0.000 0.750 284 E HN 0.571 nan 8.360 nan 0.000 0.477 285 A N 0.496 123.131 122.820 -0.309 0.000 1.997 285 A HA 0.046 4.384 4.320 0.030 0.000 0.212 285 A C 1.241 178.759 177.584 -0.110 0.000 1.178 285 A CA 0.737 52.665 52.037 -0.182 0.000 0.698 285 A CB -0.208 18.731 19.000 -0.103 0.000 0.842 285 A HN 0.554 nan 8.150 nan 0.000 0.458 286 Y N -3.183 117.053 120.300 -0.106 0.000 2.729 286 Y HA 0.514 5.084 4.550 0.032 0.000 0.266 286 Y C 0.702 176.491 175.900 -0.185 0.000 1.064 286 Y CA -1.139 56.888 58.100 -0.122 0.000 1.251 286 Y CB -0.818 37.577 38.460 -0.108 0.000 1.379 286 Y HN 0.096 nan 8.280 nan 0.000 0.569 287 G N 1.376 110.014 108.800 -0.270 0.000 2.594 287 G HA2 0.458 4.435 3.960 0.030 0.000 0.243 287 G HA3 0.458 4.435 3.960 0.030 0.000 0.243 287 G C -1.010 173.765 174.900 -0.207 0.000 1.229 287 G CA -0.117 44.824 45.100 -0.265 0.000 0.843 287 G HN 0.112 nan 8.290 nan 0.000 0.578 288 V N 0.246 120.011 119.914 -0.249 0.000 2.588 288 V HA 0.617 4.755 4.120 0.030 0.000 0.304 288 V C -0.036 175.981 176.094 -0.129 0.000 1.042 288 V CA -0.735 61.493 62.300 -0.121 0.000 0.877 288 V CB 1.838 33.663 31.823 0.003 0.000 0.996 288 V HN 0.809 nan 8.190 nan 0.000 0.425 289 S N 3.330 118.984 115.700 -0.076 0.000 2.532 289 S HA 0.791 5.279 4.470 0.030 0.000 0.299 289 S C -1.052 173.584 174.600 0.059 0.000 1.105 289 S CA -0.436 57.718 58.200 -0.076 0.000 1.018 289 S CB 1.616 64.750 63.200 -0.109 0.000 1.021 289 S HN 0.489 nan 8.310 nan 0.000 0.483 290 V N 6.287 126.151 119.914 -0.082 0.000 2.409 290 V HA 0.489 4.627 4.120 0.030 0.000 0.291 290 V C -0.230 175.917 176.094 0.089 0.000 1.020 290 V CA -0.690 61.616 62.300 0.010 0.000 0.848 290 V CB 1.445 33.266 31.823 -0.004 0.000 0.990 290 V HN 0.828 nan 8.190 nan 0.000 0.430 291 I N 4.874 125.477 120.570 0.056 0.000 2.352 291 I HA 0.230 4.418 4.170 0.030 0.000 0.290 291 I C 0.737 176.881 176.117 0.045 0.000 1.036 291 I CA 0.060 61.382 61.300 0.038 0.000 1.336 291 I CB 1.398 39.350 38.000 -0.080 0.000 1.407 291 I HN 0.418 nan 8.210 nan 0.000 0.497 292 V N 4.980 124.951 119.914 0.096 0.000 3.151 292 V HA 0.174 4.312 4.120 0.030 0.000 0.241 292 V C 1.322 177.475 176.094 0.097 0.000 1.173 292 V CA 0.262 62.624 62.300 0.102 0.000 1.154 292 V CB -0.031 31.874 31.823 0.137 0.000 0.898 292 V HN 0.850 nan 8.190 nan 0.000 0.473 293 G N 0.685 109.548 108.800 0.105 0.000 2.554 293 G HA2 0.361 4.339 3.960 0.030 0.000 0.238 293 G HA3 0.361 4.339 3.960 0.030 0.000 0.238 293 G C -0.585 174.365 174.900 0.084 0.000 1.259 293 G CA 0.065 45.235 45.100 0.116 0.000 0.843 293 G HN 0.122 nan 8.290 nan 0.000 0.582 294 V N 4.873 124.859 119.914 0.120 0.000 2.328 294 V HA 0.329 4.467 4.120 0.030 0.000 0.278 294 V C -1.604 174.459 176.094 -0.051 0.000 1.021 294 V CA -1.174 61.158 62.300 0.054 0.000 0.838 294 V CB 1.502 33.400 31.823 0.124 0.000 0.999 294 V HN 0.691 nan 8.190 nan 0.000 0.447 295 P HA 0.448 nan 4.420 nan 0.000 0.281 295 P C -2.924 174.295 177.300 -0.136 0.000 1.281 295 P CA -2.507 60.537 63.100 -0.092 0.000 0.811 295 P CB 0.441 32.111 31.700 -0.050 0.000 1.154 296 P HA 0.060 nan 4.420 nan 0.000 0.265 296 P C -0.274 176.986 177.300 -0.067 0.000 1.193 296 P CA 0.411 63.451 63.100 -0.100 0.000 0.765 296 P CB -0.193 31.468 31.700 -0.064 0.000 0.823 297 D N 2.058 122.424 120.400 -0.057 0.000 2.525 297 D HA -0.014 4.644 4.640 0.030 0.000 0.235 297 D C 0.121 176.405 176.300 -0.027 0.000 1.137 297 D CA 1.205 55.184 54.000 -0.035 0.000 0.868 297 D CB -0.051 40.735 40.800 -0.023 0.000 1.180 297 D HN 0.312 nan 8.370 nan 0.000 0.465 298 S N 0.500 116.186 115.700 -0.024 0.000 3.380 298 S HA -0.202 4.286 4.470 0.030 0.000 0.300 298 S C -0.328 174.260 174.600 -0.020 0.000 1.255 298 S CA 0.486 58.674 58.200 -0.019 0.000 0.963 298 S CB -0.991 62.201 63.200 -0.013 0.000 1.106 298 S HN 0.640 nan 8.310 nan 0.000 0.629 299 Q N 1.381 121.166 119.800 -0.025 0.000 2.241 299 Q HA 0.520 4.878 4.340 0.030 0.000 0.254 299 Q C -0.103 175.884 176.000 -0.022 0.000 0.917 299 Q CA -0.378 55.413 55.803 -0.021 0.000 0.919 299 Q CB 0.790 29.516 28.738 -0.020 0.000 1.237 299 Q HN 0.287 nan 8.270 nan 0.000 0.434 300 N N 1.351 120.042 118.700 -0.015 0.000 2.487 300 N HA 0.421 5.179 4.740 0.030 0.000 0.292 300 N C -0.456 175.053 175.510 -0.001 0.000 1.108 300 N CA -0.585 52.457 53.050 -0.013 0.000 0.956 300 N CB 0.928 39.409 38.487 -0.009 0.000 1.176 300 N HN 0.362 nan 8.380 nan 0.000 0.484 301 L N -1.289 119.938 121.223 0.008 0.000 2.416 301 L HA 0.738 5.096 4.340 0.030 0.000 0.262 301 L C 0.134 177.029 176.870 0.042 0.000 1.093 301 L CA -0.285 54.575 54.840 0.034 0.000 0.801 301 L CB 0.769 42.869 42.059 0.068 0.000 1.191 301 L HN 0.199 nan 8.230 nan 0.000 0.459 302 S N 1.766 117.493 115.700 0.045 0.000 2.473 302 S HA 0.893 5.381 4.470 0.030 0.000 0.307 302 S C -0.522 174.105 174.600 0.044 0.000 1.094 302 S CA -0.583 57.640 58.200 0.038 0.000 1.070 302 S CB 1.372 64.583 63.200 0.020 0.000 1.019 302 S HN 0.780 nan 8.310 nan 0.000 0.480 303 M N 1.772 121.398 119.600 0.045 0.000 2.578 303 M HA 0.585 5.083 4.480 0.030 0.000 0.276 303 M C -1.347 174.954 176.300 0.001 0.000 1.245 303 M CA -0.748 54.563 55.300 0.018 0.000 0.871 303 M CB 1.093 33.717 32.600 0.040 0.000 1.722 303 M HN 0.304 nan 8.290 nan 0.000 0.473 304 N N 2.205 120.884 118.700 -0.034 0.000 2.419 304 N HA 0.447 5.205 4.740 0.030 0.000 0.264 304 N C -2.053 173.431 175.510 -0.044 0.000 1.031 304 N CA -1.809 51.220 53.050 -0.035 0.000 0.951 304 N CB 1.472 39.931 38.487 -0.047 0.000 1.101 304 N HN 0.593 nan 8.380 nan 0.000 0.488 305 P HA -0.073 nan 4.420 nan 0.000 0.230 305 P C 1.265 178.542 177.300 -0.038 0.000 1.158 305 P CA 0.885 63.974 63.100 -0.017 0.000 0.769 305 P CB 0.225 31.927 31.700 0.005 0.000 0.807 306 M N -1.030 118.542 119.600 -0.047 0.000 2.358 306 M HA -0.093 4.405 4.480 0.030 0.000 0.264 306 M C 2.060 178.310 176.300 -0.082 0.000 1.064 306 M CA 1.349 56.615 55.300 -0.056 0.000 1.093 306 M CB -0.808 31.762 32.600 -0.050 0.000 1.401 306 M HN -0.057 nan 8.290 nan 0.000 0.440 307 L N -0.041 121.116 121.223 -0.111 0.000 2.131 307 L HA -0.205 4.153 4.340 0.030 0.000 0.210 307 L C 2.212 178.988 176.870 -0.156 0.000 1.092 307 L CA 1.122 55.865 54.840 -0.161 0.000 0.759 307 L CB -0.502 41.415 42.059 -0.236 0.000 0.903 307 L HN 0.373 nan 8.230 nan 0.000 0.435 308 L N -1.472 119.683 121.223 -0.113 0.000 2.202 308 L HA -0.125 4.233 4.340 0.030 0.000 0.205 308 L C 2.392 179.231 176.870 -0.052 0.000 1.083 308 L CA 0.217 55.012 54.840 -0.074 0.000 0.790 308 L CB -0.329 41.721 42.059 -0.016 0.000 0.942 308 L HN 0.158 nan 8.230 nan 0.000 0.452 309 L N 0.355 121.551 121.223 -0.045 0.000 2.127 309 L HA -0.216 4.142 4.340 0.030 0.000 0.211 309 L C 2.744 179.589 176.870 -0.042 0.000 1.089 309 L CA 1.972 56.791 54.840 -0.034 0.000 0.757 309 L CB -0.419 41.623 42.059 -0.029 0.000 0.899 309 L HN 0.357 nan 8.230 nan 0.000 0.434 310 S N -1.654 114.010 115.700 -0.061 0.000 2.447 310 S HA 0.123 4.611 4.470 0.030 0.000 0.233 310 S C 1.576 176.138 174.600 -0.065 0.000 1.006 310 S CA 0.722 58.883 58.200 -0.066 0.000 0.957 310 S CB -0.124 63.023 63.200 -0.088 0.000 0.773 310 S HN 0.645 nan 8.310 nan 0.000 0.507 311 G N 0.393 109.154 108.800 -0.065 0.000 2.613 311 G HA2 -0.078 3.900 3.960 0.030 0.000 0.199 311 G HA3 -0.078 3.900 3.960 0.030 0.000 0.199 311 G C 0.066 174.927 174.900 -0.065 0.000 0.991 311 G CA -0.691 44.379 45.100 -0.051 0.000 0.756 311 G HN 0.425 nan 8.290 nan 0.000 0.515 312 R N 0.827 121.266 120.500 -0.102 0.000 2.734 312 R HA 0.469 4.827 4.340 0.030 0.000 0.266 312 R C -0.372 175.894 176.300 -0.057 0.000 1.044 312 R CA 0.790 56.819 56.100 -0.119 0.000 1.128 312 R CB 0.334 30.522 30.300 -0.186 0.000 1.010 312 R HN 0.131 nan 8.270 nan 0.000 0.461 313 T N 1.679 116.211 114.554 -0.037 0.000 2.797 313 T HA 0.250 4.618 4.350 0.030 0.000 0.279 313 T C -1.308 173.452 174.700 0.100 0.000 0.991 313 T CA -0.480 61.641 62.100 0.034 0.000 0.979 313 T CB 0.892 69.780 68.868 0.034 0.000 0.943 313 T HN 0.400 nan 8.240 nan 0.000 0.444 314 W N 3.885 125.147 121.300 -0.063 0.000 2.600 314 W HA 0.622 5.269 4.660 -0.022 0.000 0.325 314 W C -0.722 175.760 176.519 -0.060 0.000 1.034 314 W CA -1.495 55.807 57.345 -0.071 0.000 1.226 314 W CB 0.913 30.331 29.460 -0.071 0.000 1.379 314 W HN 0.581 nan 8.180 nan 0.000 0.466 315 K N 2.619 123.087 120.400 0.114 0.000 2.495 315 K HA 0.853 5.191 4.320 0.030 0.000 0.268 315 K C -0.258 176.271 176.600 -0.119 0.000 1.008 315 K CA -1.095 55.162 56.287 -0.049 0.000 0.882 315 K CB 2.390 34.889 32.500 -0.001 0.000 1.443 315 K HN 0.499 nan 8.250 nan 0.000 0.447 316 G N -0.359 108.354 108.800 -0.146 0.000 2.733 316 G HA2 0.856 4.834 3.960 0.030 0.000 0.288 316 G HA3 0.856 4.834 3.960 0.030 0.000 0.288 316 G C -1.730 173.110 174.900 -0.100 0.000 1.373 316 G CA -0.721 44.303 45.100 -0.127 0.000 0.895 316 G HN 0.629 nan 8.290 nan 0.000 0.479 317 A N -0.550 122.225 122.820 -0.074 0.000 2.605 317 A HA 0.648 4.986 4.320 0.030 0.000 0.294 317 A C -1.545 176.031 177.584 -0.014 0.000 1.062 317 A CA -0.528 51.471 52.037 -0.063 0.000 0.682 317 A CB 1.269 20.246 19.000 -0.039 0.000 1.278 317 A HN 0.627 nan 8.150 nan 0.000 0.410 318 I N 1.310 121.889 120.570 0.015 0.000 2.392 318 I HA 0.421 4.609 4.170 0.030 0.000 0.295 318 I C 0.538 176.828 176.117 0.288 0.000 0.985 318 I CA -0.109 61.293 61.300 0.170 0.000 1.221 318 I CB 0.751 38.865 38.000 0.189 0.000 1.366 318 I HN 0.949 nan 8.210 nan 0.000 0.467 319 F N 5.769 125.837 119.950 0.197 0.000 3.091 319 F HA -0.252 4.292 4.527 0.028 0.000 0.288 319 F C 1.244 177.133 175.800 0.148 0.000 0.907 319 F CA 0.987 59.095 58.000 0.180 0.000 1.028 319 F CB -1.188 37.802 39.000 -0.017 0.000 1.022 319 F HN 0.892 nan 8.300 nan 0.000 0.665 320 G N -0.124 108.667 108.800 -0.016 0.000 2.187 320 G HA2 0.072 4.050 3.960 0.030 0.000 0.261 320 G HA3 0.072 4.050 3.960 0.030 0.000 0.261 320 G C 2.271 176.941 174.900 -0.384 0.000 1.000 320 G CA 1.168 46.132 45.100 -0.226 0.000 0.718 320 G HN 2.333 nan 8.290 nan 0.000 0.519 321 G N -2.015 106.688 108.800 -0.161 0.000 2.184 321 G HA2 -0.224 3.754 3.960 0.030 0.000 0.264 321 G HA3 -0.224 3.754 3.960 0.030 0.000 0.264 321 G C 0.374 175.211 174.900 -0.106 0.000 0.975 321 G CA 0.542 45.554 45.100 -0.146 0.000 0.642 321 G HN 1.198 nan 8.290 nan 0.000 0.536 322 F N 1.757 121.703 119.950 -0.007 0.000 2.495 322 F HA 0.409 4.955 4.527 0.031 0.000 0.365 322 F C 1.324 177.215 175.800 0.152 0.000 1.090 322 F CA -0.278 57.739 58.000 0.027 0.000 1.235 322 F CB 0.762 39.696 39.000 -0.111 0.000 1.119 322 F HN -0.075 nan 8.300 nan 0.000 0.562 323 K N 2.419 123.006 120.400 0.312 0.000 2.402 323 K HA 0.034 4.372 4.320 0.030 0.000 0.285 323 K C 1.192 177.931 176.600 0.230 0.000 1.054 323 K CA 0.193 56.609 56.287 0.215 0.000 1.001 323 K CB 0.516 33.106 32.500 0.150 0.000 0.946 323 K HN 0.802 nan 8.250 nan 0.000 0.473 324 S N 3.491 119.304 115.700 0.188 0.000 2.348 324 S HA -0.229 4.259 4.470 0.030 0.000 0.221 324 S C 1.915 176.574 174.600 0.098 0.000 1.033 324 S CA 0.990 59.296 58.200 0.176 0.000 1.010 324 S CB -0.081 63.055 63.200 -0.106 0.000 0.891 324 S HN 0.648 nan 8.310 nan 0.000 0.442 325 K N 0.986 121.409 120.400 0.039 0.000 2.155 325 K HA -0.080 4.258 4.320 0.030 0.000 0.203 325 K C 1.447 178.071 176.600 0.040 0.000 1.052 325 K CA 1.433 57.734 56.287 0.024 0.000 0.948 325 K CB -0.198 32.303 32.500 0.002 0.000 0.728 325 K HN 0.279 nan 8.250 nan 0.000 0.448 326 D N -0.206 120.229 120.400 0.057 0.000 2.117 326 D HA -0.082 4.576 4.640 0.030 0.000 0.198 326 D C 1.792 178.124 176.300 0.053 0.000 0.982 326 D CA 1.171 55.206 54.000 0.057 0.000 0.828 326 D CB 0.002 40.847 40.800 0.074 0.000 0.967 326 D HN 0.103 nan 8.370 nan 0.000 0.464 327 S N -0.328 115.408 115.700 0.060 0.000 2.421 327 S HA -0.017 4.471 4.470 0.030 0.000 0.224 327 S C 2.308 176.866 174.600 -0.071 0.000 1.035 327 S CA 0.052 58.238 58.200 -0.024 0.000 0.953 327 S CB 0.033 63.177 63.200 -0.093 0.000 0.810 327 S HN 0.036 nan 8.310 nan 0.000 0.497 328 V N 3.214 123.135 119.914 0.013 0.000 2.287 328 V HA -0.128 4.010 4.120 0.030 0.000 0.248 328 V C -0.827 175.282 176.094 0.024 0.000 1.053 328 V CA 1.897 64.219 62.300 0.035 0.000 1.027 328 V CB -1.613 30.268 31.823 0.097 0.000 0.646 328 V HN 0.337 nan 8.190 nan 0.000 0.447 329 P HA -0.127 nan 4.420 nan 0.000 0.217 329 P C 1.550 178.867 177.300 0.029 0.000 1.150 329 P CA 1.381 64.497 63.100 0.027 0.000 0.832 329 P CB -0.045 31.670 31.700 0.024 0.000 0.787 330 K N -0.605 119.808 120.400 0.022 0.000 2.057 330 K HA -0.041 4.297 4.320 0.030 0.000 0.206 330 K C 2.083 178.716 176.600 0.056 0.000 1.050 330 K CA 1.046 57.353 56.287 0.033 0.000 0.935 330 K CB -0.711 31.808 32.500 0.031 0.000 0.715 330 K HN 0.137 nan 8.250 nan 0.000 0.439 331 L N 0.655 121.899 121.223 0.035 0.000 2.046 331 L HA -0.195 4.163 4.340 0.030 0.000 0.208 331 L C 2.333 179.330 176.870 0.212 0.000 1.077 331 L CA 0.890 55.812 54.840 0.137 0.000 0.747 331 L CB -0.477 41.586 42.059 0.007 0.000 0.896 331 L HN -0.018 nan 8.230 nan 0.000 0.432 332 V N 0.029 120.014 119.914 0.117 0.000 2.343 332 V HA -0.314 3.824 4.120 0.030 0.000 0.247 332 V C 2.750 178.892 176.094 0.080 0.000 1.051 332 V CA 1.855 64.219 62.300 0.106 0.000 1.036 332 V CB -0.909 30.953 31.823 0.066 0.000 0.654 332 V HN 0.497 nan 8.190 nan 0.000 0.451 333 A N -0.147 122.700 122.820 0.045 0.000 1.902 333 A HA -0.254 4.084 4.320 0.030 0.000 0.217 333 A C 1.981 179.543 177.584 -0.035 0.000 1.181 333 A CA 2.038 54.078 52.037 0.005 0.000 0.623 333 A CB -0.617 18.390 19.000 0.012 0.000 0.818 333 A HN 0.544 nan 8.150 nan 0.000 0.443 334 D N -1.110 119.287 120.400 -0.006 0.000 2.144 334 D HA -0.128 4.530 4.640 0.030 0.000 0.199 334 D C 1.576 177.666 176.300 -0.351 0.000 0.984 334 D CA 1.186 55.146 54.000 -0.067 0.000 0.834 334 D CB -0.453 40.426 40.800 0.133 0.000 0.955 334 D HN 0.474 nan 8.370 nan 0.000 0.465 335 F N 1.115 120.667 119.950 -0.664 0.000 2.134 335 F HA -0.127 4.418 4.527 0.030 0.000 0.299 335 F C 2.281 177.797 175.800 -0.473 0.000 1.097 335 F CA 1.241 58.681 58.000 -0.935 0.000 1.264 335 F CB -0.317 38.250 39.000 -0.721 0.000 1.001 335 F HN -0.158 nan 8.300 nan 0.000 0.479 336 M N -0.064 119.308 119.600 -0.380 0.000 2.213 336 M HA -0.139 4.359 4.480 0.030 0.000 0.263 336 M C 1.948 178.039 176.300 -0.349 0.000 1.062 336 M CA 1.542 56.624 55.300 -0.362 0.000 1.105 336 M CB -0.555 31.961 32.600 -0.139 0.000 1.385 336 M HN 0.280 nan 8.290 nan 0.000 0.417 337 A N -0.295 122.350 122.820 -0.292 0.000 2.302 337 A HA 0.076 4.414 4.320 0.030 0.000 0.219 337 A C 0.704 178.133 177.584 -0.259 0.000 1.243 337 A CA 0.066 51.969 52.037 -0.223 0.000 0.856 337 A CB -0.362 18.557 19.000 -0.136 0.000 0.893 337 A HN 0.507 nan 8.150 nan 0.000 0.491 338 K N -1.107 119.046 120.400 -0.411 0.000 3.230 338 K HA -0.165 4.173 4.320 0.030 0.000 0.285 338 K C 0.341 176.786 176.600 -0.258 0.000 1.196 338 K CA 0.886 56.949 56.287 -0.374 0.000 0.838 338 K CB -1.008 31.334 32.500 -0.263 0.000 1.262 338 K HN 0.382 nan 8.250 nan 0.000 0.492 339 K N -0.012 120.220 120.400 -0.280 0.000 2.296 339 K HA 0.025 4.363 4.320 0.030 0.000 0.200 339 K C 0.874 177.510 176.600 0.061 0.000 1.048 339 K CA 1.132 57.372 56.287 -0.078 0.000 0.966 339 K CB -0.095 32.416 32.500 0.018 0.000 0.754 339 K HN 0.424 nan 8.250 nan 0.000 0.466 340 F N -2.127 117.794 119.950 -0.048 0.000 2.686 340 F HA 0.704 5.249 4.527 0.031 0.000 0.311 340 F C -1.297 174.483 175.800 -0.035 0.000 1.128 340 F CA -2.010 55.960 58.000 -0.049 0.000 0.946 340 F CB 0.869 39.770 39.000 -0.165 0.000 1.336 340 F HN -0.215 nan 8.300 nan 0.000 0.457 341 A N 1.561 124.527 122.820 0.243 0.000 2.337 341 A HA 0.792 5.130 4.320 0.030 0.000 0.329 341 A C -0.490 177.210 177.584 0.193 0.000 1.146 341 A CA -0.734 51.416 52.037 0.188 0.000 0.800 341 A CB 1.244 20.318 19.000 0.124 0.000 1.220 341 A HN 0.987 nan 8.150 nan 0.000 0.472 342 L N 0.271 121.597 121.223 0.172 0.000 2.609 342 L HA 0.108 4.465 4.340 0.030 0.000 0.230 342 L C 1.054 177.954 176.870 0.049 0.000 1.064 342 L CA 0.104 54.956 54.840 0.020 0.000 0.873 342 L CB -0.064 41.860 42.059 -0.226 0.000 1.139 342 L HN 0.646 nan 8.230 nan 0.000 0.490 343 D N 1.118 121.567 120.400 0.082 0.000 2.158 343 D HA -0.144 4.514 4.640 0.030 0.000 0.197 343 D C -0.636 175.693 176.300 0.049 0.000 0.995 343 D CA 1.375 55.409 54.000 0.056 0.000 0.846 343 D CB -1.206 39.627 40.800 0.054 0.000 0.941 343 D HN 0.246 nan 8.370 nan 0.000 0.456 344 P HA -0.059 nan 4.420 nan 0.000 0.221 344 P C 1.442 178.781 177.300 0.065 0.000 1.145 344 P CA 0.729 63.867 63.100 0.063 0.000 0.795 344 P CB -0.023 31.727 31.700 0.082 0.000 0.775 345 L N -1.903 119.362 121.223 0.071 0.000 2.341 345 L HA 0.074 4.432 4.340 0.030 0.000 0.214 345 L C 1.060 177.961 176.870 0.052 0.000 1.115 345 L CA 0.241 55.123 54.840 0.071 0.000 0.820 345 L CB -0.340 41.772 42.059 0.087 0.000 0.944 345 L HN -0.092 nan 8.230 nan 0.000 0.452 346 I N 0.700 121.291 120.570 0.036 0.000 2.291 346 I HA 0.026 4.214 4.170 0.030 0.000 0.290 346 I C 1.281 177.401 176.117 0.006 0.000 1.050 346 I CA -0.057 61.257 61.300 0.024 0.000 1.245 346 I CB 1.315 39.322 38.000 0.011 0.000 1.405 346 I HN 0.087 nan 8.210 nan 0.000 0.478 347 T N 0.604 115.173 114.554 0.024 0.000 3.015 347 T HA 0.196 4.564 4.350 0.030 0.000 0.250 347 T C 0.396 174.897 174.700 -0.332 0.000 1.057 347 T CA 0.327 62.380 62.100 -0.078 0.000 1.066 347 T CB 0.035 68.933 68.868 0.050 0.000 0.959 347 T HN 0.502 nan 8.240 nan 0.000 0.488 348 H N 0.286 119.343 119.070 -0.022 0.000 2.996 348 H HA 0.646 5.220 4.556 0.030 0.000 0.368 348 H C -1.169 174.138 175.328 -0.035 0.000 1.185 348 H CA -0.970 55.060 56.048 -0.029 0.000 1.160 348 H CB 2.333 32.072 29.762 -0.038 0.000 1.820 348 H HN 0.248 nan 8.280 nan 0.000 0.547 349 V N 1.108 121.063 119.914 0.067 0.000 2.588 349 V HA 0.762 4.900 4.120 0.030 0.000 0.304 349 V C -0.947 175.154 176.094 0.012 0.000 1.042 349 V CA -0.657 61.656 62.300 0.022 0.000 0.877 349 V CB 1.541 33.365 31.823 0.002 0.000 0.996 349 V HN 0.581 nan 8.190 nan 0.000 0.425 350 L N 4.656 125.868 121.223 -0.019 0.000 2.424 350 L HA 0.677 5.035 4.340 0.030 0.000 0.258 350 L C -2.538 174.294 176.870 -0.062 0.000 0.995 350 L CA -2.002 52.814 54.840 -0.040 0.000 0.821 350 L CB 3.466 45.489 42.059 -0.060 0.000 1.383 350 L HN 0.465 nan 8.230 nan 0.000 0.410 351 P HA -0.017 nan 4.420 nan 0.000 0.272 351 P C 0.566 177.800 177.300 -0.110 0.000 1.223 351 P CA -0.177 62.883 63.100 -0.067 0.000 0.784 351 P CB 0.659 32.335 31.700 -0.040 0.000 0.923 352 F N 2.487 122.237 119.950 -0.334 0.000 2.154 352 F HA -0.228 4.317 4.527 0.029 0.000 0.301 352 F C 1.665 177.306 175.800 -0.266 0.000 1.087 352 F CA 1.925 59.656 58.000 -0.448 0.000 1.274 352 F CB -0.671 37.890 39.000 -0.731 0.000 1.009 352 F HN 0.270 nan 8.300 nan 0.000 0.485 353 E N 0.198 120.226 120.200 -0.287 0.000 2.333 353 E HA -0.144 4.224 4.350 0.030 0.000 0.198 353 E C 1.227 177.658 176.600 -0.282 0.000 1.007 353 E CA 1.061 57.275 56.400 -0.311 0.000 0.845 353 E CB -0.287 29.344 29.700 -0.115 0.000 0.766 353 E HN 0.394 nan 8.360 nan 0.000 0.507 354 K N 0.292 120.551 120.400 -0.235 0.000 2.675 354 K HA 0.220 4.558 4.320 0.030 0.000 0.213 354 K C 1.225 177.708 176.600 -0.194 0.000 1.074 354 K CA -0.168 56.016 56.287 -0.172 0.000 1.172 354 K CB 0.147 32.583 32.500 -0.107 0.000 0.927 354 K HN 0.136 nan 8.250 nan 0.000 0.471 355 I N 1.080 121.456 120.570 -0.322 0.000 2.194 355 I HA -0.390 3.798 4.170 0.030 0.000 0.246 355 I C 1.478 177.564 176.117 -0.052 0.000 1.093 355 I CA 1.570 62.689 61.300 -0.301 0.000 1.355 355 I CB 0.131 37.763 38.000 -0.613 0.000 1.046 355 I HN 0.352 nan 8.210 nan 0.000 0.413 356 N N 0.855 119.530 118.700 -0.043 0.000 2.166 356 N HA -0.218 4.540 4.740 0.030 0.000 0.186 356 N C 1.665 177.220 175.510 0.075 0.000 1.019 356 N CA 1.610 54.705 53.050 0.074 0.000 0.856 356 N CB -0.328 38.176 38.487 0.028 0.000 0.993 356 N HN 0.551 nan 8.380 nan 0.000 0.426 357 E N 0.162 120.363 120.200 0.001 0.000 2.118 357 E HA -0.111 4.257 4.350 0.030 0.000 0.195 357 E C 2.047 178.626 176.600 -0.034 0.000 0.992 357 E CA 1.056 57.445 56.400 -0.018 0.000 0.804 357 E CB -0.257 29.418 29.700 -0.042 0.000 0.741 357 E HN 0.395 nan 8.360 nan 0.000 0.458 358 G N 0.358 109.128 108.800 -0.050 0.000 2.422 358 G HA2 -0.235 3.743 3.960 0.030 0.000 0.218 358 G HA3 -0.235 3.743 3.960 0.030 0.000 0.218 358 G C 1.208 176.014 174.900 -0.157 0.000 1.146 358 G CA 0.391 45.412 45.100 -0.131 0.000 0.769 358 G HN 0.133 nan 8.290 nan 0.000 0.547 359 F N 1.510 121.417 119.950 -0.071 0.000 2.186 359 F HA 0.038 4.582 4.527 0.029 0.000 0.299 359 F C 2.405 178.193 175.800 -0.021 0.000 1.090 359 F CA 1.195 59.190 58.000 -0.008 0.000 1.307 359 F CB -0.015 39.035 39.000 0.085 0.000 1.019 359 F HN 0.058 nan 8.300 nan 0.000 0.489 360 D N 0.326 120.796 120.400 0.116 0.000 2.123 360 D HA -0.167 4.491 4.640 0.030 0.000 0.196 360 D C 2.446 178.730 176.300 -0.027 0.000 0.992 360 D CA 1.196 55.220 54.000 0.040 0.000 0.833 360 D CB -0.613 40.197 40.800 0.017 0.000 0.954 360 D HN 0.246 nan 8.370 nan 0.000 0.455 361 L N 0.088 121.253 121.223 -0.096 0.000 2.046 361 L HA -0.161 4.197 4.340 0.030 0.000 0.208 361 L C 2.432 179.212 176.870 -0.150 0.000 1.077 361 L CA 0.477 55.207 54.840 -0.183 0.000 0.747 361 L CB -0.310 41.529 42.059 -0.366 0.000 0.896 361 L HN 0.060 nan 8.230 nan 0.000 0.432 362 L N -0.078 121.061 121.223 -0.140 0.000 2.017 362 L HA -0.185 4.173 4.340 0.030 0.000 0.208 362 L C 2.693 179.541 176.870 -0.037 0.000 1.073 362 L CA 1.713 56.489 54.840 -0.107 0.000 0.745 362 L CB -0.387 41.576 42.059 -0.159 0.000 0.894 362 L HN 0.065 nan 8.230 nan 0.000 0.432 363 R N -0.657 119.844 120.500 0.001 0.000 2.152 363 R HA -0.087 4.271 4.340 0.030 0.000 0.232 363 R C 2.279 178.587 176.300 0.014 0.000 1.117 363 R CA 1.275 57.394 56.100 0.032 0.000 0.981 363 R CB -0.502 29.837 30.300 0.064 0.000 0.870 363 R HN 0.641 nan 8.270 nan 0.000 0.451 364 S N -0.969 114.728 115.700 -0.005 0.000 2.522 364 S HA 0.075 4.563 4.470 0.030 0.000 0.227 364 S C 1.533 176.127 174.600 -0.009 0.000 0.986 364 S CA 0.545 58.740 58.200 -0.008 0.000 0.929 364 S CB 0.494 63.682 63.200 -0.019 0.000 0.769 364 S HN 0.504 nan 8.310 nan 0.000 0.529 365 G N 1.188 109.980 108.800 -0.012 0.000 2.175 365 G HA2 -0.327 3.651 3.960 0.030 0.000 0.244 365 G HA3 -0.327 3.651 3.960 0.030 0.000 0.244 365 G C 0.596 175.490 174.900 -0.009 0.000 0.982 365 G CA 0.486 45.581 45.100 -0.008 0.000 0.641 365 G HN 0.584 nan 8.290 nan 0.000 0.527 366 E N 0.726 120.913 120.200 -0.021 0.000 2.158 366 E HA 0.122 4.490 4.350 0.030 0.000 0.191 366 E C 1.622 178.250 176.600 0.045 0.000 0.982 366 E CA 1.135 57.538 56.400 0.005 0.000 0.823 366 E CB -0.011 29.683 29.700 -0.010 0.000 0.766 366 E HN 0.733 nan 8.360 nan 0.000 0.468 367 S N -0.676 115.005 115.700 -0.031 0.000 2.690 367 S HA 0.319 4.807 4.470 0.030 0.000 0.291 367 S C 0.889 175.516 174.600 0.046 0.000 1.138 367 S CA -1.042 57.175 58.200 0.028 0.000 1.013 367 S CB 1.463 64.565 63.200 -0.164 0.000 1.053 367 S HN 0.085 nan 8.310 nan 0.000 0.539 368 I N -0.013 120.610 120.570 0.088 0.000 4.056 368 I HA 0.334 4.522 4.170 0.030 0.000 0.232 368 I C 0.626 176.763 176.117 0.034 0.000 1.031 368 I CA 0.456 61.790 61.300 0.057 0.000 1.571 368 I CB -0.601 37.440 38.000 0.068 0.000 1.470 368 I HN 0.524 nan 8.210 nan 0.000 0.463 369 R N 1.343 121.873 120.500 0.049 0.000 2.437 369 R HA 0.424 4.782 4.340 0.030 0.000 0.310 369 R C -0.920 175.403 176.300 0.039 0.000 0.955 369 R CA -0.293 55.819 56.100 0.020 0.000 0.851 369 R CB 1.393 31.707 30.300 0.024 0.000 1.161 369 R HN 0.185 nan 8.270 nan 0.000 0.446 370 T N 4.240 118.785 114.554 -0.015 0.000 2.771 370 T HA 0.397 4.765 4.350 0.030 0.000 0.291 370 T C 0.521 175.202 174.700 -0.032 0.000 0.954 370 T CA -0.387 61.706 62.100 -0.011 0.000 1.045 370 T CB 0.707 69.521 68.868 -0.089 0.000 0.917 370 T HN 0.192 nan 8.240 nan 0.000 0.484 371 I N 4.517 125.081 120.570 -0.011 0.000 2.321 371 I HA 0.333 4.521 4.170 0.030 0.000 0.291 371 I C 0.091 176.185 176.117 -0.038 0.000 0.998 371 I CA -0.786 60.505 61.300 -0.015 0.000 1.227 371 I CB 0.906 38.904 38.000 -0.003 0.000 1.368 371 I HN 0.477 nan 8.210 nan 0.000 0.466 372 L N 6.237 127.424 121.223 -0.060 0.000 2.289 372 L HA 0.430 4.788 4.340 0.030 0.000 0.285 372 L C 0.435 177.204 176.870 -0.168 0.000 1.049 372 L CA -0.499 54.265 54.840 -0.126 0.000 0.804 372 L CB 1.429 43.390 42.059 -0.164 0.000 1.195 372 L HN 0.632 nan 8.230 nan 0.000 0.428 373 T N -0.782 113.675 114.554 -0.162 0.000 2.794 373 T HA 0.583 4.951 4.350 0.030 0.000 0.280 373 T C -0.151 174.438 174.700 -0.186 0.000 0.987 373 T CA -0.613 61.419 62.100 -0.112 0.000 0.993 373 T CB 0.978 69.833 68.868 -0.021 0.000 0.939 373 T HN 0.085 nan 8.240 nan 0.000 0.449 374 F N 0.000 119.939 119.950 -0.019 0.000 2.286 374 F HA 0.000 4.545 4.527 0.029 0.000 0.279 374 F CA 0.000 57.970 58.000 -0.050 0.000 1.383 374 F CB 0.000 38.886 39.000 -0.190 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574