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 2od9_1_A DATA FIRST_RESID -2 DATA SEQUENCE MASMSVSTAS TEMSVRKIAA HMKSNPNAKV IFMVGAGIST SCGIPDFRSP DATA SEQUENCE GTGLYHNLAR LKLPYPEAVF DVDFFQSDPL PFYTLAKELY PGNFRPSKFH DATA SEQUENCE YLLKLFQDKD VLKRVYTQNI DTLERQAGVK DDLIIEAHGS FAHCHCIGCG DATA SEQUENCE KVYPPQVFKS KLAEHPIKDF VKCDVCGELV KPAIVFFGED LPDSFSETWL DATA SEQUENCE NDSEWLREKI TTXXXXXQQP LVIVVGTSLA VYPFASLPEE IPRKVKRVLC DATA SEQUENCE NLETVGDFKA NKRPTDLIVH QYSDEFAEQL VEELGWQEDF EKILTA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 M HA 0.000 nan 4.480 nan 0.000 0.227 -2 M C 0.000 176.344 176.300 0.073 0.000 1.140 -2 M CA 0.000 55.348 55.300 0.079 0.000 0.988 -2 M CB 0.000 32.641 32.600 0.068 0.000 1.302 -1 A N 1.557 124.407 122.820 0.050 0.000 2.440 -1 A HA 0.628 4.948 4.320 0.001 0.000 0.251 -1 A C 0.347 177.952 177.584 0.035 0.000 1.089 -1 A CA 0.546 52.611 52.037 0.047 0.000 0.779 -1 A CB -0.037 18.983 19.000 0.034 0.000 1.022 -1 A HN 0.617 nan 8.150 nan 0.000 0.492 0 S N 1.939 117.671 115.700 0.053 0.000 2.704 0 S HA 0.880 5.351 4.470 0.001 0.000 0.296 0 S C -0.401 174.239 174.600 0.068 0.000 1.138 0 S CA -0.416 57.806 58.200 0.037 0.000 0.875 0 S CB 1.488 64.734 63.200 0.076 0.000 1.151 0 S HN 1.344 nan 8.310 nan 0.000 0.500 1 M N -0.283 119.371 119.600 0.090 0.000 2.683 1 M HA 0.657 5.137 4.480 0.001 0.000 0.274 1 M C -0.472 175.988 176.300 0.267 0.000 1.272 1 M CA -0.752 54.632 55.300 0.140 0.000 0.833 1 M CB 1.598 34.260 32.600 0.104 0.000 1.708 1 M HN 0.589 nan 8.290 nan 0.000 0.463 2 S N 0.145 115.971 115.700 0.210 0.000 2.585 2 S HA 0.220 4.690 4.470 0.001 0.000 0.273 2 S C 0.647 175.360 174.600 0.189 0.000 1.339 2 S CA -0.388 57.925 58.200 0.189 0.000 1.028 2 S CB 1.383 64.644 63.200 0.101 0.000 0.906 2 S HN 0.654 nan 8.310 nan 0.000 0.528 3 V N 3.548 123.436 119.914 -0.043 0.000 2.548 3 V HA 0.112 4.233 4.120 0.001 0.000 0.249 3 V C 0.809 176.863 176.094 -0.065 0.000 1.055 3 V CA 2.136 64.292 62.300 -0.240 0.000 1.065 3 V CB -0.307 31.138 31.823 -0.630 0.000 0.681 3 V HN 0.955 nan 8.190 nan 0.000 0.462 4 S N -2.712 112.970 115.700 -0.031 0.000 2.794 4 S HA 0.235 4.706 4.470 0.001 0.000 0.299 4 S C 0.748 175.357 174.600 0.015 0.000 1.179 4 S CA 0.390 58.585 58.200 -0.008 0.000 0.838 4 S CB 1.095 64.279 63.200 -0.026 0.000 1.206 4 S HN 0.099 nan 8.310 nan 0.000 0.523 5 T N 0.244 114.807 114.554 0.014 0.000 2.995 5 T HA 0.249 4.599 4.350 0.001 0.000 0.269 5 T C 0.849 175.561 174.700 0.020 0.000 1.091 5 T CA 0.936 63.048 62.100 0.020 0.000 1.128 5 T CB -1.199 67.679 68.868 0.017 0.000 0.891 5 T HN 1.034 nan 8.240 nan 0.000 0.492 6 A N 1.057 123.887 122.820 0.016 0.000 2.498 6 A HA 0.512 4.832 4.320 0.001 0.000 0.239 6 A C 0.490 178.088 177.584 0.024 0.000 1.068 6 A CA -0.162 51.886 52.037 0.019 0.000 0.766 6 A CB 0.186 19.198 19.000 0.019 0.000 1.003 6 A HN 0.387 nan 8.150 nan 0.000 0.497 7 S N -0.165 115.549 115.700 0.024 0.000 2.541 7 S HA 0.480 4.950 4.470 0.001 0.000 0.283 7 S C 1.111 175.729 174.600 0.030 0.000 1.196 7 S CA 0.093 58.311 58.200 0.029 0.000 1.062 7 S CB 0.651 63.866 63.200 0.025 0.000 1.009 7 S HN 1.104 nan 8.310 nan 0.000 0.502 8 T N 0.868 115.446 114.554 0.040 0.000 3.044 8 T HA 0.308 4.659 4.350 0.001 0.000 0.260 8 T C 0.973 175.701 174.700 0.046 0.000 1.019 8 T CA -0.296 61.831 62.100 0.046 0.000 0.921 8 T CB -0.052 68.859 68.868 0.072 0.000 1.053 8 T HN 0.671 nan 8.240 nan 0.000 0.533 9 E N 1.275 121.495 120.200 0.033 0.000 2.118 9 E HA -0.097 4.253 4.350 0.001 0.000 0.195 9 E C 1.757 178.362 176.600 0.009 0.000 0.992 9 E CA 1.085 57.496 56.400 0.017 0.000 0.804 9 E CB -0.179 29.529 29.700 0.012 0.000 0.741 9 E HN 0.383 nan 8.360 nan 0.000 0.458 10 M N 0.392 120.000 119.600 0.012 0.000 2.132 10 M HA -0.088 4.392 4.480 0.001 0.000 0.263 10 M C 2.366 178.673 176.300 0.012 0.000 1.065 10 M CA 1.231 56.535 55.300 0.008 0.000 1.122 10 M CB -0.835 31.770 32.600 0.008 0.000 1.365 10 M HN -0.055 nan 8.290 nan 0.000 0.411 11 S N 0.407 116.119 115.700 0.020 0.000 2.368 11 S HA -0.073 4.397 4.470 0.001 0.000 0.224 11 S C 2.109 176.737 174.600 0.046 0.000 1.029 11 S CA 1.125 59.342 58.200 0.027 0.000 0.988 11 S CB -0.335 62.878 63.200 0.022 0.000 0.838 11 S HN 0.277 nan 8.310 nan 0.000 0.462 12 V N 1.973 121.918 119.914 0.052 0.000 2.490 12 V HA -0.144 3.977 4.120 0.001 0.000 0.250 12 V C 2.414 178.499 176.094 -0.016 0.000 1.061 12 V CA 1.678 63.997 62.300 0.032 0.000 1.064 12 V CB -0.683 31.125 31.823 -0.024 0.000 0.670 12 V HN 0.383 nan 8.190 nan 0.000 0.461 13 R N 0.426 120.917 120.500 -0.014 0.000 2.096 13 R HA -0.167 4.173 4.340 0.001 0.000 0.235 13 R C 2.351 178.645 176.300 -0.010 0.000 1.127 13 R CA 1.484 57.568 56.100 -0.027 0.000 0.968 13 R CB -0.148 30.140 30.300 -0.020 0.000 0.861 13 R HN 0.468 nan 8.270 nan 0.000 0.440 14 K N 0.255 120.663 120.400 0.012 0.000 2.063 14 K HA -0.156 4.165 4.320 0.001 0.000 0.208 14 K C 2.073 178.703 176.600 0.051 0.000 1.048 14 K CA 1.848 58.153 56.287 0.030 0.000 0.928 14 K CB -0.207 32.313 32.500 0.034 0.000 0.713 14 K HN 0.245 nan 8.250 nan 0.000 0.442 15 I N 1.007 121.604 120.570 0.045 0.000 2.179 15 I HA -0.292 3.878 4.170 0.001 0.000 0.242 15 I C 2.531 178.676 176.117 0.046 0.000 1.088 15 I CA 1.269 62.604 61.300 0.058 0.000 1.357 15 I CB -0.452 37.592 38.000 0.073 0.000 1.051 15 I HN 0.153 nan 8.210 nan 0.000 0.409 16 A N 0.645 123.451 122.820 -0.023 0.000 1.972 16 A HA -0.132 4.188 4.320 0.001 0.000 0.219 16 A C 2.509 180.061 177.584 -0.054 0.000 1.169 16 A CA 1.807 53.790 52.037 -0.089 0.000 0.635 16 A CB -0.726 18.185 19.000 -0.148 0.000 0.810 16 A HN 0.455 nan 8.150 nan 0.000 0.446 17 A N -1.085 121.728 122.820 -0.011 0.000 1.898 17 A HA -0.116 4.204 4.320 0.001 0.000 0.216 17 A C 1.975 179.571 177.584 0.019 0.000 1.181 17 A CA 1.853 53.887 52.037 -0.005 0.000 0.620 17 A CB -0.823 18.180 19.000 0.005 0.000 0.819 17 A HN 0.772 nan 8.150 nan 0.000 0.442 18 H N -0.651 118.406 119.070 -0.022 0.000 2.353 18 H HA -0.020 4.536 4.556 0.001 0.000 0.300 18 H C 1.938 177.260 175.328 -0.010 0.000 1.090 18 H CA 2.157 58.200 56.048 -0.008 0.000 1.327 18 H CB -0.183 29.584 29.762 0.009 0.000 1.383 18 H HN 0.419 nan 8.280 nan 0.000 0.508 19 M N -0.139 119.539 119.600 0.131 0.000 2.319 19 M HA -0.094 4.387 4.480 0.001 0.000 0.265 19 M C 2.066 178.354 176.300 -0.020 0.000 1.068 19 M CA 1.298 56.636 55.300 0.064 0.000 1.118 19 M CB 0.124 32.732 32.600 0.014 0.000 1.395 19 M HN 0.197 nan 8.290 nan 0.000 0.435 20 K N -0.339 120.032 120.400 -0.048 0.000 2.103 20 K HA -0.002 4.319 4.320 0.001 0.000 0.204 20 K C 1.948 178.515 176.600 -0.054 0.000 1.052 20 K CA 1.201 57.457 56.287 -0.053 0.000 0.945 20 K CB 0.068 32.532 32.500 -0.060 0.000 0.722 20 K HN 0.167 nan 8.250 nan 0.000 0.443 21 S N 1.043 116.691 115.700 -0.087 0.000 2.461 21 S HA 0.029 4.499 4.470 0.001 0.000 0.228 21 S C 0.509 175.037 174.600 -0.119 0.000 1.005 21 S CA 0.556 58.691 58.200 -0.107 0.000 0.942 21 S CB 0.042 63.155 63.200 -0.146 0.000 0.776 21 S HN 0.273 nan 8.310 nan 0.000 0.514 22 N N 1.702 120.326 118.700 -0.126 0.000 2.813 22 N HA 0.174 4.914 4.740 0.001 0.000 0.282 22 N C -2.383 173.119 175.510 -0.012 0.000 1.748 22 N CA -1.015 51.982 53.050 -0.088 0.000 0.860 22 N CB 1.272 39.674 38.487 -0.142 0.000 1.204 22 N HN 0.235 nan 8.380 nan 0.000 0.490 23 P HA -0.092 nan 4.420 nan 0.000 0.221 23 P C 0.243 177.573 177.300 0.051 0.000 1.145 23 P CA 1.269 64.388 63.100 0.032 0.000 0.795 23 P CB 0.403 32.117 31.700 0.024 0.000 0.775 24 N N -0.821 117.905 118.700 0.044 0.000 2.214 24 N HA 0.254 4.995 4.740 0.001 0.000 0.214 24 N C 0.355 175.921 175.510 0.093 0.000 1.132 24 N CA -0.148 52.939 53.050 0.061 0.000 0.856 24 N CB 0.225 38.738 38.487 0.043 0.000 1.020 24 N HN 0.141 nan 8.380 nan 0.000 0.509 25 A N 0.350 123.231 122.820 0.102 0.000 2.264 25 A HA 0.600 4.921 4.320 0.001 0.000 0.304 25 A C 0.183 177.904 177.584 0.228 0.000 1.100 25 A CA -0.273 51.855 52.037 0.153 0.000 0.839 25 A CB 1.001 20.079 19.000 0.130 0.000 1.121 25 A HN 0.084 nan 8.150 nan 0.000 0.496 26 K N -0.498 120.113 120.400 0.353 0.000 2.352 26 K HA 0.689 5.009 4.320 0.001 0.000 0.240 26 K C -1.447 175.385 176.600 0.387 0.000 1.017 26 K CA -0.744 55.763 56.287 0.367 0.000 0.851 26 K CB 2.286 35.014 32.500 0.379 0.000 1.261 26 K HN 0.392 nan 8.250 nan 0.000 0.451 27 V N 2.042 122.156 119.914 0.334 0.000 2.715 27 V HA 0.473 4.594 4.120 0.001 0.000 0.310 27 V C -0.508 175.704 176.094 0.197 0.000 1.054 27 V CA -0.857 61.583 62.300 0.234 0.000 0.928 27 V CB 1.749 33.684 31.823 0.187 0.000 1.007 27 V HN 0.578 nan 8.190 nan 0.000 0.437 28 I N 3.685 124.329 120.570 0.124 0.000 2.362 28 I HA 0.465 4.636 4.170 0.001 0.000 0.289 28 I C -1.032 175.153 176.117 0.114 0.000 0.994 28 I CA -0.170 61.256 61.300 0.210 0.000 1.158 28 I CB 1.425 39.604 38.000 0.298 0.000 1.315 28 I HN 0.417 nan 8.210 nan 0.000 0.451 29 F N 6.020 126.104 119.950 0.224 0.000 2.425 29 F HA 0.592 5.120 4.527 0.001 0.000 0.331 29 F C 0.151 176.097 175.800 0.242 0.000 1.085 29 F CA -0.567 57.555 58.000 0.205 0.000 1.028 29 F CB 1.589 40.700 39.000 0.185 0.000 1.177 29 F HN 0.190 nan 8.300 nan 0.000 0.487 30 M N 4.266 124.097 119.600 0.384 0.000 2.106 30 M HA 0.534 5.015 4.480 0.001 0.000 0.288 30 M C -1.280 175.209 176.300 0.315 0.000 0.941 30 M CA -0.754 54.745 55.300 0.331 0.000 0.934 30 M CB 1.912 34.558 32.600 0.078 0.000 1.551 30 M HN 0.392 nan 8.290 nan 0.000 0.437 31 V N -0.041 120.061 119.914 0.313 0.000 3.001 31 V HA 1.136 5.256 4.120 0.001 0.000 0.314 31 V C -0.277 175.801 176.094 -0.028 0.000 1.099 31 V CA -0.380 61.986 62.300 0.109 0.000 0.989 31 V CB 1.699 33.564 31.823 0.070 0.000 1.040 31 V HN 0.871 nan 8.190 nan 0.000 0.434 32 G N -0.170 108.570 108.800 -0.101 0.000 3.176 32 G HA2 0.650 4.610 3.960 0.001 0.000 0.272 32 G HA3 0.650 4.610 3.960 0.001 0.000 0.272 32 G C 0.730 175.557 174.900 -0.121 0.000 1.349 32 G CA -0.194 44.814 45.100 -0.153 0.000 0.953 32 G HN 1.444 nan 8.290 nan 0.000 0.559 33 A N -0.791 121.972 122.820 -0.095 0.000 2.032 33 A HA 0.057 4.377 4.320 0.001 0.000 0.221 33 A C 2.515 180.061 177.584 -0.064 0.000 1.165 33 A CA 2.612 54.614 52.037 -0.058 0.000 0.645 33 A CB -1.066 17.924 19.000 -0.018 0.000 0.807 33 A HN 1.390 nan 8.150 nan 0.000 0.453 34 G N 0.864 109.611 108.800 -0.089 0.000 2.450 34 G HA2 -0.218 3.743 3.960 0.001 0.000 0.220 34 G HA3 -0.218 3.743 3.960 0.001 0.000 0.220 34 G C 1.417 176.238 174.900 -0.132 0.000 1.130 34 G CA 1.190 46.231 45.100 -0.098 0.000 0.760 34 G HN 0.988 nan 8.290 nan 0.000 0.557 35 I N -2.492 117.958 120.570 -0.199 0.000 3.291 35 I HA 0.227 4.398 4.170 0.001 0.000 0.279 35 I C 1.596 177.670 176.117 -0.071 0.000 1.294 35 I CA 0.951 62.091 61.300 -0.267 0.000 1.428 35 I CB 0.390 38.100 38.000 -0.485 0.000 1.070 35 I HN -0.050 nan 8.210 nan 0.000 0.478 36 S N 0.353 116.062 115.700 0.015 0.000 2.559 36 S HA 0.042 4.512 4.470 0.001 0.000 0.226 36 S C 1.772 176.374 174.600 0.003 0.000 1.000 36 S CA 0.543 58.803 58.200 0.100 0.000 0.948 36 S CB 0.086 63.330 63.200 0.073 0.000 0.870 36 S HN 0.702 nan 8.310 nan 0.000 0.497 37 T N 1.136 115.683 114.554 -0.013 0.000 2.746 37 T HA -0.138 4.213 4.350 0.001 0.000 0.267 37 T C 2.004 176.696 174.700 -0.012 0.000 1.039 37 T CA 1.715 63.801 62.100 -0.022 0.000 1.142 37 T CB -0.742 68.116 68.868 -0.016 0.000 0.866 37 T HN 0.430 nan 8.240 nan 0.000 0.444 38 S N 0.371 116.073 115.700 0.003 0.000 2.547 38 S HA -0.044 4.426 4.470 0.001 0.000 0.235 38 S C 1.925 176.554 174.600 0.048 0.000 0.980 38 S CA 0.543 58.751 58.200 0.013 0.000 0.941 38 S CB -1.392 61.821 63.200 0.023 0.000 0.763 38 S HN 0.691 nan 8.310 nan 0.000 0.532 39 C N 0.982 120.312 119.300 0.049 0.000 2.562 39 C HA 0.546 5.006 4.460 0.001 0.000 0.266 39 C C 2.113 177.164 174.990 0.102 0.000 1.382 39 C CA -0.178 58.886 59.018 0.077 0.000 1.742 39 C CB -1.417 26.347 27.740 0.039 0.000 1.812 39 C HN 0.850 nan 8.230 nan 0.000 0.559 40 G N 0.942 109.769 108.800 0.044 0.000 2.141 40 G HA2 -0.234 3.727 3.960 0.001 0.000 0.242 40 G HA3 -0.234 3.727 3.960 0.001 0.000 0.242 40 G C -0.002 174.909 174.900 0.019 0.000 0.982 40 G CA -0.304 44.849 45.100 0.088 0.000 0.662 40 G HN 0.574 nan 8.290 nan 0.000 0.527 41 I N 3.092 123.505 120.570 -0.262 0.000 2.517 41 I HA 0.180 4.351 4.170 0.001 0.000 0.285 41 I C -1.047 174.985 176.117 -0.142 0.000 1.106 41 I CA -1.442 59.547 61.300 -0.519 0.000 1.402 41 I CB 0.702 38.313 38.000 -0.648 0.000 1.399 41 I HN 0.018 nan 8.210 nan 0.000 0.535 42 P HA 0.042 nan 4.420 nan 0.000 0.276 42 P C -0.797 176.564 177.300 0.102 0.000 1.235 42 P CA -0.289 62.851 63.100 0.067 0.000 0.772 42 P CB 0.917 32.693 31.700 0.125 0.000 0.871 43 D N 3.068 123.526 120.400 0.096 0.000 2.336 43 D HA 0.007 4.647 4.640 0.001 0.000 0.249 43 D C 1.122 177.522 176.300 0.166 0.000 1.213 43 D CA -0.535 53.546 54.000 0.136 0.000 0.870 43 D CB 0.062 40.879 40.800 0.027 0.000 1.076 43 D HN 0.336 nan 8.370 nan 0.000 0.483 44 F N 2.954 122.947 119.950 0.072 0.000 2.408 44 F HA -0.010 4.517 4.527 0.001 0.000 0.300 44 F C 1.453 177.339 175.800 0.143 0.000 1.090 44 F CA 0.388 58.438 58.000 0.084 0.000 1.427 44 F CB -0.081 38.943 39.000 0.041 0.000 1.070 44 F HN 0.174 nan 8.300 nan 0.000 0.549 45 R N 0.374 120.513 120.500 -0.601 0.000 2.317 45 R HA 0.135 4.475 4.340 0.001 0.000 0.208 45 R C 0.590 176.768 176.300 -0.204 0.000 0.914 45 R CA 0.352 56.181 56.100 -0.452 0.000 1.060 45 R CB 0.180 30.125 30.300 -0.591 0.000 1.015 45 R HN 0.232 nan 8.270 nan 0.000 0.498 46 S N 1.735 117.325 115.700 -0.183 0.000 2.438 46 S HA 0.360 4.830 4.470 0.001 0.000 0.293 46 S C -2.413 171.873 174.600 -0.523 0.000 1.141 46 S CA -2.096 55.936 58.200 -0.280 0.000 1.080 46 S CB 0.992 64.103 63.200 -0.149 0.000 0.978 46 S HN -0.151 nan 8.310 nan 0.000 0.479 47 P HA 0.296 nan 4.420 nan 0.000 0.272 47 P C 0.991 178.110 177.300 -0.301 0.000 1.254 47 P CA 0.718 63.196 63.100 -1.037 0.000 0.795 47 P CB 0.197 31.455 31.700 -0.737 0.000 1.022 48 G N -1.624 107.224 108.800 0.079 0.000 2.184 48 G HA2 -0.218 3.742 3.960 0.001 0.000 0.264 48 G HA3 -0.218 3.742 3.960 0.001 0.000 0.264 48 G C 0.370 175.334 174.900 0.107 0.000 0.975 48 G CA 0.501 45.675 45.100 0.124 0.000 0.642 48 G HN 0.758 nan 8.290 nan 0.000 0.536 49 T N -0.435 114.176 114.554 0.096 0.000 2.824 49 T HA 0.573 4.923 4.350 0.001 0.000 0.280 49 T C 1.654 176.488 174.700 0.223 0.000 0.995 49 T CA 0.789 62.962 62.100 0.121 0.000 1.009 49 T CB 1.159 70.078 68.868 0.085 0.000 0.955 49 T HN 0.743 nan 8.240 nan 0.000 0.452 50 G N 3.023 111.939 108.800 0.193 0.000 2.432 50 G HA2 -0.122 3.839 3.960 0.001 0.000 0.219 50 G HA3 -0.122 3.839 3.960 0.001 0.000 0.219 50 G C 1.430 176.444 174.900 0.190 0.000 1.135 50 G CA 0.731 45.954 45.100 0.204 0.000 0.767 50 G HN 0.600 nan 8.290 nan 0.000 0.550 51 L N -0.300 121.021 121.223 0.162 0.000 2.017 51 L HA -0.028 4.312 4.340 0.001 0.000 0.208 51 L C 2.495 179.440 176.870 0.124 0.000 1.073 51 L CA 1.982 56.903 54.840 0.136 0.000 0.745 51 L CB -0.915 41.233 42.059 0.148 0.000 0.894 51 L HN 0.367 nan 8.230 nan 0.000 0.432 52 Y N -0.161 120.129 120.300 -0.017 0.000 2.128 52 Y HA -0.349 4.201 4.550 0.001 0.000 0.284 52 Y C 2.544 178.337 175.900 -0.179 0.000 1.154 52 Y CA 2.367 60.387 58.100 -0.135 0.000 1.149 52 Y CB -0.428 37.870 38.460 -0.270 0.000 0.976 52 Y HN 0.449 nan 8.280 nan 0.000 0.505 53 H N -0.543 118.669 119.070 0.236 0.000 2.457 53 H HA -0.110 4.446 4.556 0.001 0.000 0.294 53 H C 1.909 177.243 175.328 0.011 0.000 1.064 53 H CA 1.284 57.402 56.048 0.117 0.000 1.330 53 H CB -0.059 29.802 29.762 0.165 0.000 1.395 53 H HN 0.357 nan 8.280 nan 0.000 0.541 54 N N 0.300 119.067 118.700 0.111 0.000 2.171 54 N HA -0.084 4.656 4.740 0.001 0.000 0.184 54 N C 1.810 177.321 175.510 0.002 0.000 1.021 54 N CA 0.716 53.805 53.050 0.064 0.000 0.854 54 N CB -0.124 38.403 38.487 0.068 0.000 0.994 54 N HN 0.322 nan 8.380 nan 0.000 0.426 55 L N 0.654 121.843 121.223 -0.057 0.000 2.093 55 L HA -0.077 4.263 4.340 0.001 0.000 0.208 55 L C 2.403 179.174 176.870 -0.164 0.000 1.085 55 L CA 1.012 55.786 54.840 -0.109 0.000 0.755 55 L CB -0.436 41.532 42.059 -0.152 0.000 0.904 55 L HN 0.099 nan 8.230 nan 0.000 0.435 56 A N 0.261 122.931 122.820 -0.251 0.000 1.898 56 A HA -0.185 4.136 4.320 0.001 0.000 0.216 56 A C 2.367 179.907 177.584 -0.074 0.000 1.181 56 A CA 1.312 53.213 52.037 -0.227 0.000 0.620 56 A CB -0.441 18.384 19.000 -0.292 0.000 0.819 56 A HN 0.309 nan 8.150 nan 0.000 0.442 57 R N -0.539 119.951 120.500 -0.018 0.000 2.127 57 R HA -0.023 4.317 4.340 0.001 0.000 0.238 57 R C 1.437 177.746 176.300 0.016 0.000 1.134 57 R CA 1.231 57.342 56.100 0.019 0.000 0.975 57 R CB -0.461 29.864 30.300 0.042 0.000 0.865 57 R HN 0.469 nan 8.270 nan 0.000 0.447 58 L N 0.872 122.101 121.223 0.010 0.000 2.627 58 L HA 0.027 4.367 4.340 0.001 0.000 0.233 58 L C 0.181 177.077 176.870 0.044 0.000 1.144 58 L CA 0.281 55.142 54.840 0.034 0.000 0.892 58 L CB 0.092 42.181 42.059 0.050 0.000 1.039 58 L HN 0.128 nan 8.230 nan 0.000 0.442 59 K N -0.898 119.510 120.400 0.014 0.000 3.423 59 K HA -0.184 4.137 4.320 0.001 0.000 0.306 59 K C 0.021 176.622 176.600 0.001 0.000 1.331 59 K CA 0.435 56.736 56.287 0.023 0.000 0.905 59 K CB -2.072 30.468 32.500 0.066 0.000 1.332 59 K HN 0.189 nan 8.250 nan 0.000 0.473 60 L N 3.384 124.552 121.223 -0.091 0.000 2.499 60 L HA 0.059 4.399 4.340 0.001 0.000 0.273 60 L C -0.372 176.324 176.870 -0.288 0.000 1.195 60 L CA -0.484 54.176 54.840 -0.300 0.000 0.882 60 L CB 0.456 42.305 42.059 -0.350 0.000 1.133 60 L HN -0.042 nan 8.230 nan 0.000 0.483 61 P HA -0.092 nan 4.420 nan 0.000 0.219 61 P C -1.101 176.186 177.300 -0.022 0.000 1.150 61 P CA 1.177 64.190 63.100 -0.144 0.000 0.814 61 P CB 0.017 31.678 31.700 -0.066 0.000 0.787 62 Y N -7.031 113.147 120.300 -0.202 0.000 2.573 62 Y HA 0.468 5.018 4.550 0.001 0.000 0.328 62 Y C -2.468 173.334 175.900 -0.164 0.000 1.170 62 Y CA -2.515 55.491 58.100 -0.157 0.000 1.078 62 Y CB -0.612 37.778 38.460 -0.117 0.000 1.341 62 Y HN -0.394 nan 8.280 nan 0.000 0.459 63 P HA -0.248 nan 4.420 nan 0.000 0.218 63 P C 0.708 178.124 177.300 0.194 0.000 1.165 63 P CA 2.767 65.879 63.100 0.021 0.000 0.922 63 P CB 0.256 31.867 31.700 -0.149 0.000 0.794 64 E N -1.194 119.172 120.200 0.277 0.000 2.515 64 E HA -0.025 4.326 4.350 0.001 0.000 0.201 64 E C 1.791 178.409 176.600 0.030 0.000 1.071 64 E CA 0.478 57.068 56.400 0.317 0.000 0.880 64 E CB -0.364 29.433 29.700 0.161 0.000 0.828 64 E HN 0.224 nan 8.360 nan 0.000 0.540 65 A N 0.691 123.220 122.820 -0.487 0.000 2.168 65 A HA -0.060 4.260 4.320 0.001 0.000 0.215 65 A C 2.213 179.525 177.584 -0.454 0.000 1.152 65 A CA 0.427 52.042 52.037 -0.704 0.000 0.716 65 A CB -0.167 17.950 19.000 -1.471 0.000 0.794 65 A HN 0.220 nan 8.150 nan 0.000 0.465 66 V N -1.511 118.151 119.914 -0.419 0.000 2.809 66 V HA -0.024 4.097 4.120 0.001 0.000 0.256 66 V C 0.925 176.649 176.094 -0.618 0.000 1.080 66 V CA 1.278 63.312 62.300 -0.443 0.000 1.102 66 V CB -0.524 30.925 31.823 -0.623 0.000 0.705 66 V HN 0.581 nan 8.190 nan 0.000 0.475 67 F N 0.083 119.825 119.950 -0.348 0.000 2.923 67 F HA 0.390 4.917 4.527 0.001 0.000 0.314 67 F C 0.209 175.745 175.800 -0.441 0.000 1.196 67 F CA -0.619 56.845 58.000 -0.894 0.000 1.320 67 F CB 0.556 39.257 39.000 -0.499 0.000 0.953 67 F HN 0.151 nan 8.300 nan 0.000 0.505 68 D N -0.324 120.104 120.400 0.047 0.000 2.391 68 D HA 0.322 4.962 4.640 0.001 0.000 0.245 68 D C 0.928 177.539 176.300 0.519 0.000 1.069 68 D CA -0.383 53.819 54.000 0.337 0.000 0.831 68 D CB 1.892 42.850 40.800 0.263 0.000 1.204 68 D HN -0.076 nan 8.370 nan 0.000 0.503 69 V N 3.420 123.635 119.914 0.502 0.000 2.255 69 V HA -0.238 3.883 4.120 0.001 0.000 0.247 69 V C 1.560 177.827 176.094 0.288 0.000 1.051 69 V CA 1.759 64.268 62.300 0.350 0.000 1.018 69 V CB -0.497 31.424 31.823 0.163 0.000 0.641 69 V HN 0.680 nan 8.190 nan 0.000 0.445 70 D N -0.545 119.993 120.400 0.230 0.000 2.104 70 D HA -0.197 4.444 4.640 0.001 0.000 0.194 70 D C 1.879 178.267 176.300 0.146 0.000 0.994 70 D CA 1.497 55.593 54.000 0.159 0.000 0.830 70 D CB -0.389 40.501 40.800 0.149 0.000 0.959 70 D HN 0.452 nan 8.370 nan 0.000 0.452 71 F N 0.370 120.393 119.950 0.122 0.000 2.075 71 F HA -0.176 4.351 4.527 0.001 0.000 0.297 71 F C 2.162 178.029 175.800 0.110 0.000 1.113 71 F CA 0.986 59.034 58.000 0.079 0.000 1.218 71 F CB -0.452 38.568 39.000 0.033 0.000 0.984 71 F HN -0.113 nan 8.300 nan 0.000 0.472 72 F N 1.545 121.598 119.950 0.172 0.000 2.087 72 F HA -0.314 4.213 4.527 0.001 0.000 0.299 72 F C 2.424 178.163 175.800 -0.102 0.000 1.100 72 F CA 2.327 60.377 58.000 0.085 0.000 1.226 72 F CB -0.945 38.166 39.000 0.186 0.000 0.983 72 F HN 0.111 nan 8.300 nan 0.000 0.479 73 Q N -0.468 119.263 119.800 -0.115 0.000 2.226 73 Q HA -0.166 4.175 4.340 0.001 0.000 0.204 73 Q C 2.377 178.190 176.000 -0.312 0.000 0.975 73 Q CA 1.774 57.418 55.803 -0.264 0.000 0.866 73 Q CB -0.390 28.295 28.738 -0.088 0.000 0.915 73 Q HN 0.592 nan 8.270 nan 0.000 0.440 74 S N -0.426 115.078 115.700 -0.327 0.000 2.446 74 S HA -0.050 4.420 4.470 0.001 0.000 0.225 74 S C 0.380 174.708 174.600 -0.453 0.000 1.016 74 S CA 0.572 58.559 58.200 -0.356 0.000 0.943 74 S CB 0.450 63.434 63.200 -0.361 0.000 0.786 74 S HN 0.203 nan 8.310 nan 0.000 0.508 75 D N 0.759 120.803 120.400 -0.594 0.000 2.312 75 D HA 0.268 4.909 4.640 0.001 0.000 0.229 75 D C -2.657 173.387 176.300 -0.426 0.000 1.337 75 D CA -1.361 52.333 54.000 -0.510 0.000 0.964 75 D CB 1.847 42.342 40.800 -0.508 0.000 1.456 75 D HN -0.003 nan 8.370 nan 0.000 0.547 76 P HA -0.011 nan 4.420 nan 0.000 0.245 76 P C 1.638 178.875 177.300 -0.104 0.000 1.206 76 P CA -0.200 62.588 63.100 -0.520 0.000 0.781 76 P CB 0.754 31.755 31.700 -1.165 0.000 0.994 77 L N 1.526 122.601 121.223 -0.248 0.000 2.013 77 L HA -0.044 4.296 4.340 0.001 0.000 0.212 77 L C -0.741 176.286 176.870 0.261 0.000 1.073 77 L CA 2.675 57.583 54.840 0.112 0.000 0.753 77 L CB -2.210 39.946 42.059 0.161 0.000 0.890 77 L HN -0.009 nan 8.230 nan 0.000 0.432 78 P HA -0.212 nan 4.420 nan 0.000 0.215 78 P C 1.707 179.130 177.300 0.206 0.000 1.153 78 P CA 1.508 64.725 63.100 0.196 0.000 0.853 78 P CB -0.240 31.575 31.700 0.191 0.000 0.788 79 F N -1.317 118.777 119.950 0.239 0.000 2.134 79 F HA -0.224 4.304 4.527 0.001 0.000 0.299 79 F C 2.104 178.098 175.800 0.323 0.000 1.097 79 F CA 1.486 59.616 58.000 0.217 0.000 1.264 79 F CB -0.912 38.309 39.000 0.368 0.000 1.001 79 F HN -0.149 nan 8.300 nan 0.000 0.479 80 Y N 0.623 121.149 120.300 0.376 0.000 2.207 80 Y HA -0.231 4.319 4.550 0.001 0.000 0.287 80 Y C 2.703 178.637 175.900 0.056 0.000 1.156 80 Y CA 2.136 60.409 58.100 0.288 0.000 1.182 80 Y CB -1.174 37.513 38.460 0.378 0.000 0.979 80 Y HN 0.023 nan 8.280 nan 0.000 0.521 81 T N 0.394 115.068 114.554 0.201 0.000 2.777 81 T HA -0.198 4.153 4.350 0.001 0.000 0.266 81 T C 2.052 176.748 174.700 -0.007 0.000 1.040 81 T CA 1.416 63.565 62.100 0.081 0.000 1.141 81 T CB -0.620 68.298 68.868 0.084 0.000 0.868 81 T HN 0.341 nan 8.240 nan 0.000 0.444 82 L N 0.755 121.928 121.223 -0.083 0.000 2.056 82 L HA 0.023 4.364 4.340 0.001 0.000 0.207 82 L C 2.671 179.454 176.870 -0.145 0.000 1.078 82 L CA 1.431 56.186 54.840 -0.141 0.000 0.749 82 L CB -0.524 41.357 42.059 -0.296 0.000 0.901 82 L HN 0.242 nan 8.230 nan 0.000 0.433 83 A N -0.000 122.676 122.820 -0.239 0.000 1.933 83 A HA -0.276 4.044 4.320 0.001 0.000 0.218 83 A C 2.403 179.919 177.584 -0.113 0.000 1.175 83 A CA 2.007 53.936 52.037 -0.181 0.000 0.628 83 A CB -0.604 18.395 19.000 -0.003 0.000 0.814 83 A HN 0.522 nan 8.150 nan 0.000 0.444 84 K N -0.324 120.023 120.400 -0.090 0.000 2.063 84 K HA -0.228 4.092 4.320 0.001 0.000 0.208 84 K C 2.015 178.595 176.600 -0.035 0.000 1.048 84 K CA 1.899 58.132 56.287 -0.089 0.000 0.928 84 K CB -0.144 32.309 32.500 -0.078 0.000 0.713 84 K HN 0.589 nan 8.250 nan 0.000 0.442 85 E N 0.080 120.283 120.200 0.004 0.000 2.158 85 E HA -0.051 4.300 4.350 0.001 0.000 0.191 85 E C 1.489 178.191 176.600 0.171 0.000 0.982 85 E CA 0.579 57.022 56.400 0.071 0.000 0.823 85 E CB 0.209 29.965 29.700 0.093 0.000 0.766 85 E HN 0.320 nan 8.360 nan 0.000 0.468 86 L N 0.478 121.777 121.223 0.126 0.000 2.640 86 L HA 0.170 4.510 4.340 0.001 0.000 0.230 86 L C 0.123 177.046 176.870 0.089 0.000 1.123 86 L CA -0.502 54.463 54.840 0.209 0.000 0.900 86 L CB -0.017 42.124 42.059 0.136 0.000 1.146 86 L HN 0.159 nan 8.230 nan 0.000 0.484 87 Y N 3.041 123.223 120.300 -0.197 0.000 2.811 87 Y HA -0.016 4.534 4.550 0.001 0.000 0.334 87 Y C -1.773 174.069 175.900 -0.097 0.000 1.247 87 Y CA -1.479 56.406 58.100 -0.359 0.000 1.526 87 Y CB 0.228 38.487 38.460 -0.334 0.000 1.284 87 Y HN -0.058 nan 8.280 nan 0.000 0.586 88 P HA 0.089 nan 4.420 nan 0.000 0.264 88 P C 0.346 177.690 177.300 0.073 0.000 1.183 88 P CA 1.935 65.002 63.100 -0.055 0.000 0.763 88 P CB 0.528 32.148 31.700 -0.134 0.000 0.807 89 G N 2.909 111.749 108.800 0.068 0.000 2.231 89 G HA2 -0.217 3.744 3.960 0.001 0.000 0.206 89 G HA3 -0.217 3.744 3.960 0.001 0.000 0.206 89 G C 1.070 175.939 174.900 -0.052 0.000 0.996 89 G CA -0.259 44.862 45.100 0.036 0.000 0.645 89 G HN 0.488 nan 8.290 nan 0.000 0.498 90 N N -0.031 118.587 118.700 -0.137 0.000 2.422 90 N HA 0.276 5.016 4.740 0.001 0.000 0.181 90 N C 0.141 175.116 175.510 -0.893 0.000 1.080 90 N CA 0.781 53.521 53.050 -0.517 0.000 0.893 90 N CB 0.041 38.105 38.487 -0.705 0.000 0.973 90 N HN 0.474 nan 8.380 nan 0.000 0.456 91 F N -0.363 119.584 119.950 -0.005 0.000 2.664 91 F HA 0.538 5.066 4.527 0.001 0.000 0.329 91 F C 0.410 176.197 175.800 -0.022 0.000 1.090 91 F CA -1.093 56.901 58.000 -0.010 0.000 0.978 91 F CB 1.135 40.126 39.000 -0.016 0.000 1.378 91 F HN -0.451 nan 8.300 nan 0.000 0.495 92 R N 0.395 121.007 120.500 0.187 0.000 2.740 92 R HA 0.520 4.860 4.340 0.001 0.000 0.282 92 R C -2.873 173.445 176.300 0.031 0.000 0.969 92 R CA -2.493 53.663 56.100 0.094 0.000 0.918 92 R CB 1.450 31.815 30.300 0.109 0.000 1.175 92 R HN 0.210 nan 8.270 nan 0.000 0.464 93 P HA 0.024 nan 4.420 nan 0.000 0.269 93 P C -0.033 177.250 177.300 -0.028 0.000 1.215 93 P CA -0.044 62.878 63.100 -0.297 0.000 0.780 93 P CB 0.583 31.887 31.700 -0.660 0.000 0.898 94 S N 1.377 117.200 115.700 0.205 0.000 2.686 94 S HA 0.235 4.705 4.470 0.001 0.000 0.270 94 S C 1.295 176.078 174.600 0.306 0.000 1.194 94 S CA -0.415 57.956 58.200 0.286 0.000 0.990 94 S CB 0.698 64.094 63.200 0.326 0.000 1.029 94 S HN 0.408 nan 8.310 nan 0.000 0.560 95 K N -0.503 120.104 120.400 0.345 0.000 2.097 95 K HA -0.100 4.220 4.320 0.001 0.000 0.206 95 K C 1.820 178.681 176.600 0.436 0.000 1.049 95 K CA 1.386 57.933 56.287 0.434 0.000 0.933 95 K CB -0.409 32.319 32.500 0.381 0.000 0.717 95 K HN 0.655 nan 8.250 nan 0.000 0.442 96 F N 0.948 121.000 119.950 0.170 0.000 2.186 96 F HA -0.151 4.376 4.527 0.001 0.000 0.299 96 F C 1.734 177.477 175.800 -0.095 0.000 1.090 96 F CA 1.762 59.778 58.000 0.026 0.000 1.307 96 F CB -0.163 38.790 39.000 -0.079 0.000 1.019 96 F HN 0.172 nan 8.300 nan 0.000 0.489 97 H N -1.900 117.169 119.070 -0.001 0.000 2.353 97 H HA -0.178 4.378 4.556 0.001 0.000 0.300 97 H C 1.857 177.017 175.328 -0.280 0.000 1.090 97 H CA 2.517 58.440 56.048 -0.209 0.000 1.327 97 H CB -0.542 29.057 29.762 -0.272 0.000 1.383 97 H HN 0.362 nan 8.280 nan 0.000 0.508 98 Y N -0.562 119.818 120.300 0.133 0.000 2.421 98 Y HA -0.150 4.400 4.550 0.001 0.000 0.292 98 Y C 2.283 178.304 175.900 0.201 0.000 1.136 98 Y CA 0.147 58.330 58.100 0.139 0.000 1.255 98 Y CB 0.029 38.547 38.460 0.096 0.000 0.991 98 Y HN 0.178 nan 8.280 nan 0.000 0.552 99 L N 0.048 121.380 121.223 0.182 0.000 2.046 99 L HA -0.197 4.144 4.340 0.001 0.000 0.208 99 L C 1.914 178.641 176.870 -0.238 0.000 1.077 99 L CA 1.607 56.405 54.840 -0.069 0.000 0.747 99 L CB -0.665 41.098 42.059 -0.493 0.000 0.896 99 L HN 0.201 nan 8.230 nan 0.000 0.432 100 L N -0.466 120.463 121.223 -0.490 0.000 2.042 100 L HA -0.252 4.088 4.340 0.001 0.000 0.210 100 L C 2.625 179.459 176.870 -0.060 0.000 1.076 100 L CA 1.705 56.279 54.840 -0.443 0.000 0.749 100 L CB -0.712 41.072 42.059 -0.458 0.000 0.893 100 L HN 0.276 nan 8.230 nan 0.000 0.432 101 K N 0.629 121.045 120.400 0.028 0.000 2.057 101 K HA -0.212 4.108 4.320 0.001 0.000 0.207 101 K C 1.956 178.653 176.600 0.160 0.000 1.049 101 K CA 1.352 57.708 56.287 0.115 0.000 0.931 101 K CB -0.429 32.181 32.500 0.183 0.000 0.714 101 K HN 0.081 nan 8.250 nan 0.000 0.440 102 L N -0.107 121.260 121.223 0.240 0.000 2.017 102 L HA -0.054 4.286 4.340 0.001 0.000 0.208 102 L C 1.869 178.864 176.870 0.208 0.000 1.073 102 L CA 1.757 56.741 54.840 0.241 0.000 0.745 102 L CB -0.742 41.548 42.059 0.384 0.000 0.894 102 L HN 0.143 nan 8.230 nan 0.000 0.432 103 F N 0.169 120.156 119.950 0.062 0.000 2.161 103 F HA -0.247 4.280 4.527 0.001 0.000 0.300 103 F C 2.778 178.607 175.800 0.048 0.000 1.089 103 F CA 1.857 59.926 58.000 0.115 0.000 1.282 103 F CB -0.921 38.215 39.000 0.228 0.000 1.010 103 F HN 0.346 nan 8.300 nan 0.000 0.485 104 Q N 0.217 120.147 119.800 0.217 0.000 2.050 104 Q HA -0.205 4.135 4.340 0.001 0.000 0.202 104 Q C 1.731 177.753 176.000 0.037 0.000 0.980 104 Q CA 1.895 57.765 55.803 0.112 0.000 0.840 104 Q CB -0.142 28.646 28.738 0.083 0.000 0.898 104 Q HN 0.239 nan 8.270 nan 0.000 0.424 105 D N 0.346 120.753 120.400 0.012 0.000 2.149 105 D HA -0.134 4.507 4.640 0.001 0.000 0.198 105 D C 1.264 177.487 176.300 -0.129 0.000 0.990 105 D CA 1.028 54.998 54.000 -0.050 0.000 0.839 105 D CB 0.034 40.799 40.800 -0.059 0.000 0.948 105 D HN 0.123 nan 8.370 nan 0.000 0.460 106 K N 0.634 120.910 120.400 -0.208 0.000 2.458 106 K HA -0.018 4.302 4.320 0.001 0.000 0.194 106 K C -0.000 176.514 176.600 -0.142 0.000 1.024 106 K CA 0.055 56.148 56.287 -0.324 0.000 1.108 106 K CB 0.169 32.229 32.500 -0.733 0.000 0.846 106 K HN 0.046 nan 8.250 nan 0.000 0.518 107 D N 0.023 120.393 120.400 -0.050 0.000 2.911 107 D HA -0.142 4.499 4.640 0.001 0.000 0.227 107 D C 0.267 176.602 176.300 0.058 0.000 1.164 107 D CA 0.926 54.934 54.000 0.013 0.000 0.782 107 D CB -1.053 39.750 40.800 0.006 0.000 1.094 107 D HN 0.120 nan 8.370 nan 0.000 0.425 108 V N -2.382 117.577 119.914 0.075 0.000 3.271 108 V HA 0.450 4.571 4.120 0.001 0.000 0.327 108 V C 0.424 176.692 176.094 0.290 0.000 1.389 108 V CA -0.473 61.913 62.300 0.143 0.000 1.156 108 V CB 0.471 32.322 31.823 0.047 0.000 1.103 108 V HN 0.232 nan 8.190 nan 0.000 0.453 109 L N 1.581 122.968 121.223 0.273 0.000 2.262 109 L HA 0.645 4.986 4.340 0.001 0.000 0.288 109 L C 1.010 177.973 176.870 0.155 0.000 1.035 109 L CA 0.065 55.094 54.840 0.314 0.000 0.820 109 L CB 1.555 43.789 42.059 0.292 0.000 1.204 109 L HN 0.153 nan 8.230 nan 0.000 0.424 110 K N 3.482 123.952 120.400 0.116 0.000 2.128 110 K HA 0.243 4.563 4.320 0.001 0.000 0.202 110 K C 0.133 176.684 176.600 -0.082 0.000 1.050 110 K CA 0.782 57.005 56.287 -0.106 0.000 0.966 110 K CB 0.246 32.541 32.500 -0.342 0.000 0.759 110 K HN 0.609 nan 8.250 nan 0.000 0.454 111 R N -1.625 118.906 120.500 0.052 0.000 2.739 111 R HA 0.385 4.725 4.340 0.001 0.000 0.266 111 R C -2.274 174.112 176.300 0.142 0.000 1.044 111 R CA -0.403 55.707 56.100 0.016 0.000 0.885 111 R CB 1.602 31.869 30.300 -0.054 0.000 1.260 111 R HN -0.090 nan 8.270 nan 0.000 0.477 112 V N 4.400 124.333 119.914 0.031 0.000 2.443 112 V HA 0.552 4.672 4.120 0.001 0.000 0.293 112 V C -1.573 174.542 176.094 0.035 0.000 1.021 112 V CA -0.415 61.974 62.300 0.149 0.000 0.848 112 V CB 1.248 33.129 31.823 0.096 0.000 0.998 112 V HN 0.718 nan 8.190 nan 0.000 0.424 113 Y N 4.278 124.699 120.300 0.202 0.000 2.367 113 Y HA 0.603 5.154 4.550 0.001 0.000 0.342 113 Y C 0.767 176.866 175.900 0.332 0.000 0.979 113 Y CA -0.015 58.240 58.100 0.258 0.000 1.161 113 Y CB 1.832 40.398 38.460 0.177 0.000 1.155 113 Y HN 0.636 nan 8.280 nan 0.000 0.503 114 T N 2.854 117.577 114.554 0.283 0.000 2.863 114 T HA 0.251 4.601 4.350 0.001 0.000 0.285 114 T C 0.422 174.913 174.700 -0.348 0.000 1.009 114 T CA -0.564 61.551 62.100 0.024 0.000 0.989 114 T CB 1.185 70.053 68.868 0.001 0.000 1.004 114 T HN 0.786 nan 8.240 nan 0.000 0.455 115 Q N 2.025 121.396 119.800 -0.716 0.000 2.408 115 Q HA 0.167 4.508 4.340 0.001 0.000 0.205 115 Q C 0.162 175.891 176.000 -0.452 0.000 0.919 115 Q CA -0.046 55.147 55.803 -1.016 0.000 0.932 115 Q CB 0.265 28.360 28.738 -1.072 0.000 1.058 115 Q HN 0.505 nan 8.270 nan 0.000 0.517 116 N N 1.334 119.870 118.700 -0.273 0.000 2.503 116 N HA 0.091 4.831 4.740 0.001 0.000 0.267 116 N C 0.672 176.108 175.510 -0.124 0.000 1.214 116 N CA 0.130 53.091 53.050 -0.148 0.000 0.959 116 N CB 0.853 39.297 38.487 -0.071 0.000 1.142 116 N HN 0.215 nan 8.380 nan 0.000 0.455 117 I N -2.368 118.142 120.570 -0.101 0.000 3.976 117 I HA 0.216 4.386 4.170 0.001 0.000 0.337 117 I C 0.382 176.504 176.117 0.010 0.000 1.359 117 I CA -0.256 60.993 61.300 -0.084 0.000 1.098 117 I CB -0.009 37.899 38.000 -0.155 0.000 1.027 117 I HN 0.214 nan 8.210 nan 0.000 0.394 118 D N 0.582 120.981 120.400 -0.003 0.000 2.317 118 D HA -0.152 4.488 4.640 0.001 0.000 0.211 118 D C 1.331 177.628 176.300 -0.003 0.000 0.966 118 D CA 1.329 55.335 54.000 0.010 0.000 0.876 118 D CB -0.606 40.162 40.800 -0.054 0.000 0.927 118 D HN 0.511 nan 8.370 nan 0.000 0.519 119 T N -2.610 111.934 114.554 -0.016 0.000 4.040 119 T HA -0.298 4.053 4.350 0.001 0.000 0.341 119 T C 0.955 175.614 174.700 -0.068 0.000 0.758 119 T CA 1.054 63.139 62.100 -0.024 0.000 1.893 119 T CB -2.542 66.323 68.868 -0.006 0.000 1.886 119 T HN 0.408 nan 8.240 nan 0.000 0.833 120 L N -0.607 120.529 121.223 -0.146 0.000 2.275 120 L HA -0.015 4.325 4.340 0.001 0.000 0.215 120 L C 2.752 179.446 176.870 -0.294 0.000 1.119 120 L CA 1.714 56.338 54.840 -0.361 0.000 0.790 120 L CB -0.346 41.201 42.059 -0.852 0.000 0.919 120 L HN 0.410 nan 8.230 nan 0.000 0.443 121 E N -0.147 120.024 120.200 -0.048 0.000 2.047 121 E HA -0.198 4.153 4.350 0.001 0.000 0.191 121 E C 2.232 178.817 176.600 -0.025 0.000 0.987 121 E CA 0.920 57.345 56.400 0.041 0.000 0.799 121 E CB -0.118 29.621 29.700 0.065 0.000 0.752 121 E HN 0.241 nan 8.360 nan 0.000 0.449 122 R N 0.626 121.112 120.500 -0.024 0.000 2.075 122 R HA -0.157 4.184 4.340 0.001 0.000 0.232 122 R C 2.388 178.675 176.300 -0.022 0.000 1.126 122 R CA 1.589 57.680 56.100 -0.014 0.000 0.963 122 R CB -0.084 30.213 30.300 -0.004 0.000 0.858 122 R HN 0.211 nan 8.270 nan 0.000 0.435 123 Q N -0.405 119.366 119.800 -0.048 0.000 2.226 123 Q HA -0.111 4.229 4.340 0.001 0.000 0.204 123 Q C 1.453 177.430 176.000 -0.039 0.000 0.975 123 Q CA 1.490 57.268 55.803 -0.041 0.000 0.866 123 Q CB 0.014 28.715 28.738 -0.061 0.000 0.915 123 Q HN 0.453 nan 8.270 nan 0.000 0.440 124 A N -0.725 122.041 122.820 -0.091 0.000 2.208 124 A HA 0.264 4.584 4.320 0.001 0.000 0.209 124 A C 1.413 179.022 177.584 0.042 0.000 1.161 124 A CA 0.895 52.877 52.037 -0.093 0.000 0.782 124 A CB -0.113 18.705 19.000 -0.302 0.000 0.816 124 A HN 0.589 nan 8.150 nan 0.000 0.477 125 G N -1.890 106.926 108.800 0.026 0.000 2.168 125 G HA2 -0.154 3.806 3.960 0.001 0.000 0.197 125 G HA3 -0.154 3.806 3.960 0.001 0.000 0.197 125 G C 0.100 175.020 174.900 0.033 0.000 0.997 125 G CA -0.069 45.057 45.100 0.045 0.000 0.658 125 G HN 0.658 nan 8.290 nan 0.000 0.513 126 V N 1.734 121.658 119.914 0.016 0.000 2.572 126 V HA 0.255 4.375 4.120 0.001 0.000 0.291 126 V C 1.183 177.283 176.094 0.011 0.000 1.039 126 V CA 0.054 62.361 62.300 0.012 0.000 1.055 126 V CB 1.179 33.000 31.823 -0.003 0.000 0.969 126 V HN 0.349 nan 8.190 nan 0.000 0.482 127 K N 2.975 123.382 120.400 0.012 0.000 2.414 127 K HA -0.000 4.320 4.320 0.001 0.000 0.272 127 K C 1.029 177.630 176.600 0.001 0.000 0.993 127 K CA 0.127 56.419 56.287 0.009 0.000 0.964 127 K CB 0.417 32.922 32.500 0.008 0.000 0.925 127 K HN 0.788 nan 8.250 nan 0.000 0.487 128 D N 1.755 122.158 120.400 0.005 0.000 2.158 128 D HA -0.239 4.401 4.640 0.001 0.000 0.197 128 D C 1.327 177.621 176.300 -0.010 0.000 0.995 128 D CA 1.761 55.763 54.000 0.004 0.000 0.846 128 D CB 0.084 40.893 40.800 0.015 0.000 0.941 128 D HN 0.650 nan 8.370 nan 0.000 0.456 129 D N -1.027 119.366 120.400 -0.013 0.000 2.178 129 D HA -0.089 4.552 4.640 0.001 0.000 0.201 129 D C 1.709 177.981 176.300 -0.047 0.000 0.980 129 D CA 0.797 54.782 54.000 -0.026 0.000 0.842 129 D CB 0.002 40.789 40.800 -0.021 0.000 0.948 129 D HN 0.330 nan 8.370 nan 0.000 0.472 130 L N -0.129 121.070 121.223 -0.040 0.000 2.592 130 L HA 0.244 4.585 4.340 0.001 0.000 0.227 130 L C 0.334 177.158 176.870 -0.077 0.000 1.127 130 L CA -0.063 54.745 54.840 -0.053 0.000 0.884 130 L CB 0.117 42.167 42.059 -0.015 0.000 1.065 130 L HN 0.015 nan 8.230 nan 0.000 0.457 131 I N 0.758 121.287 120.570 -0.070 0.000 2.412 131 I HA 0.284 4.455 4.170 0.001 0.000 0.296 131 I C -0.463 175.591 176.117 -0.104 0.000 0.987 131 I CA -0.484 60.770 61.300 -0.076 0.000 1.180 131 I CB 2.501 40.482 38.000 -0.031 0.000 1.340 131 I HN -0.144 nan 8.210 nan 0.000 0.455 132 I N 5.321 125.807 120.570 -0.139 0.000 2.466 132 I HA 0.222 4.393 4.170 0.001 0.000 0.279 132 I C -0.262 175.870 176.117 0.024 0.000 1.033 132 I CA -0.410 60.840 61.300 -0.085 0.000 1.123 132 I CB 1.269 39.119 38.000 -0.250 0.000 1.237 132 I HN 0.631 nan 8.210 nan 0.000 0.460 133 E N 4.516 124.723 120.200 0.012 0.000 1.861 133 E HA 0.296 4.646 4.350 0.001 0.000 0.263 133 E C 1.270 177.843 176.600 -0.045 0.000 1.137 133 E CA -0.203 56.181 56.400 -0.026 0.000 0.944 133 E CB 1.063 30.745 29.700 -0.031 0.000 1.092 133 E HN 0.695 nan 8.360 nan 0.000 0.420 134 A N 2.530 125.304 122.820 -0.077 0.000 1.986 134 A HA -0.211 4.109 4.320 0.001 0.000 0.220 134 A C 1.137 178.553 177.584 -0.280 0.000 1.171 134 A CA 1.344 53.239 52.037 -0.236 0.000 0.640 134 A CB -0.362 18.414 19.000 -0.373 0.000 0.811 134 A HN 0.666 nan 8.150 nan 0.000 0.451 135 H N -1.516 117.393 119.070 -0.268 0.000 2.487 135 H HA 0.419 4.975 4.556 0.001 0.000 0.290 135 H C 1.228 176.401 175.328 -0.259 0.000 1.081 135 H CA -0.401 55.460 56.048 -0.312 0.000 1.116 135 H CB 0.070 29.585 29.762 -0.412 0.000 1.560 135 H HN 0.732 nan 8.280 nan 0.000 0.548 136 G N 1.262 110.011 108.800 -0.085 0.000 2.642 136 G HA2 -0.190 3.770 3.960 0.001 0.000 0.231 136 G HA3 -0.190 3.770 3.960 0.001 0.000 0.231 136 G C -0.224 174.603 174.900 -0.122 0.000 1.338 136 G CA -0.221 44.820 45.100 -0.099 0.000 0.883 136 G HN 0.758 nan 8.290 nan 0.000 0.570 137 S N -2.726 112.889 115.700 -0.141 0.000 2.655 137 S HA 0.661 5.132 4.470 0.001 0.000 0.266 137 S C 0.094 174.558 174.600 -0.227 0.000 1.149 137 S CA 0.165 58.267 58.200 -0.164 0.000 0.818 137 S CB 0.750 63.935 63.200 -0.024 0.000 1.130 137 S HN 1.214 nan 8.310 nan 0.000 0.476 138 F N 0.988 120.887 119.950 -0.085 0.000 2.797 138 F HA 0.398 4.926 4.527 0.001 0.000 0.302 138 F C 2.427 178.194 175.800 -0.055 0.000 1.130 138 F CA 0.359 58.296 58.000 -0.104 0.000 1.387 138 F CB -0.139 38.663 39.000 -0.329 0.000 1.107 138 F HN 0.787 nan 8.300 nan 0.000 0.577 139 A N -1.058 121.806 122.820 0.073 0.000 2.172 139 A HA -0.027 4.294 4.320 0.001 0.000 0.216 139 A C 0.026 177.424 177.584 -0.309 0.000 1.154 139 A CA 0.978 52.971 52.037 -0.073 0.000 0.701 139 A CB -0.752 18.180 19.000 -0.112 0.000 0.789 139 A HN 0.395 nan 8.150 nan 0.000 0.465 140 H N -3.634 115.484 119.070 0.081 0.000 2.895 140 H HA 0.623 5.179 4.556 0.001 0.000 0.373 140 H C -1.145 174.240 175.328 0.094 0.000 1.174 140 H CA -0.709 55.392 56.048 0.088 0.000 1.144 140 H CB 1.695 31.490 29.762 0.054 0.000 1.793 140 H HN 0.161 nan 8.280 nan 0.000 0.551 141 C N 2.618 122.072 119.300 0.257 0.000 2.797 141 C HA 0.559 5.019 4.460 0.001 0.000 0.306 141 C C -1.120 174.036 174.990 0.276 0.000 1.207 141 C CA -0.570 58.553 59.018 0.174 0.000 1.507 141 C CB 1.264 29.090 27.740 0.145 0.000 2.028 141 C HN 1.004 nan 8.230 nan 0.000 0.475 142 H N -0.459 118.648 119.070 0.062 0.000 3.042 142 H HA 0.434 4.990 4.556 0.001 0.000 0.346 142 H C -0.937 174.418 175.328 0.045 0.000 1.294 142 H CA -0.617 55.495 56.048 0.107 0.000 1.141 142 H CB 0.732 30.519 29.762 0.042 0.000 1.872 142 H HN 0.781 nan 8.280 nan 0.000 0.541 143 C N 4.157 123.521 119.300 0.106 0.000 2.632 143 C HA 0.210 4.671 4.460 0.001 0.000 0.415 143 C C 2.455 177.434 174.990 -0.018 0.000 1.332 143 C CA -0.220 58.800 59.018 0.003 0.000 1.874 143 C CB -1.946 25.869 27.740 0.125 0.000 2.596 143 C HN 0.750 nan 8.230 nan 0.000 0.590 144 I N 3.858 124.364 120.570 -0.107 0.000 2.830 144 I HA 0.185 4.355 4.170 0.001 0.000 0.263 144 I C 1.627 177.752 176.117 0.013 0.000 1.230 144 I CA 1.699 62.959 61.300 -0.068 0.000 1.480 144 I CB -0.576 37.367 38.000 -0.095 0.000 1.095 144 I HN 0.729 nan 8.210 nan 0.000 0.455 145 G N 1.162 109.977 108.800 0.024 0.000 2.556 145 G HA2 -0.130 3.831 3.960 0.001 0.000 0.209 145 G HA3 -0.130 3.831 3.960 0.001 0.000 0.209 145 G C 1.537 176.467 174.900 0.049 0.000 1.159 145 G CA 0.704 45.823 45.100 0.032 0.000 0.828 145 G HN 0.643 nan 8.290 nan 0.000 0.553 146 C N -1.151 118.189 119.300 0.068 0.000 3.228 146 C HA 0.606 5.066 4.460 0.001 0.000 0.290 146 C C 2.077 177.119 174.990 0.086 0.000 1.301 146 C CA 0.299 59.359 59.018 0.070 0.000 1.703 146 C CB -0.061 27.721 27.740 0.070 0.000 2.141 146 C HN 1.262 nan 8.230 nan 0.000 0.656 147 G N 1.502 110.379 108.800 0.129 0.000 2.162 147 G HA2 -0.297 3.663 3.960 0.001 0.000 0.260 147 G HA3 -0.297 3.663 3.960 0.001 0.000 0.260 147 G C 0.133 175.131 174.900 0.163 0.000 0.976 147 G CA 0.567 45.762 45.100 0.158 0.000 0.655 147 G HN 0.945 nan 8.290 nan 0.000 0.533 148 K N 0.603 121.107 120.400 0.174 0.000 2.489 148 K HA 0.353 4.673 4.320 0.001 0.000 0.278 148 K C 0.711 177.450 176.600 0.231 0.000 1.000 148 K CA -0.257 56.124 56.287 0.158 0.000 1.012 148 K CB 0.407 33.007 32.500 0.167 0.000 0.903 148 K HN 0.053 nan 8.250 nan 0.000 0.485 149 V N 5.108 125.087 119.914 0.109 0.000 2.583 149 V HA 0.156 4.276 4.120 0.001 0.000 0.287 149 V C -0.678 175.431 176.094 0.025 0.000 1.051 149 V CA -0.115 62.267 62.300 0.136 0.000 1.010 149 V CB 0.303 32.170 31.823 0.074 0.000 0.988 149 V HN 0.617 nan 8.190 nan 0.000 0.478 150 Y N 3.963 124.333 120.300 0.116 0.000 2.477 150 Y HA 0.493 5.044 4.550 0.001 0.000 0.347 150 Y C -2.277 173.694 175.900 0.118 0.000 0.981 150 Y CA -2.461 55.705 58.100 0.110 0.000 1.033 150 Y CB 2.277 40.806 38.460 0.115 0.000 1.245 150 Y HN 0.472 nan 8.280 nan 0.000 0.455 151 P HA 0.087 nan 4.420 nan 0.000 0.271 151 P C -2.003 175.429 177.300 0.220 0.000 1.216 151 P CA -1.201 62.002 63.100 0.171 0.000 0.776 151 P CB 0.609 32.385 31.700 0.127 0.000 0.881 152 P HA -0.173 nan 4.420 nan 0.000 0.222 152 P C 0.943 178.418 177.300 0.291 0.000 1.147 152 P CA 1.441 64.696 63.100 0.258 0.000 0.790 152 P CB 0.192 32.020 31.700 0.212 0.000 0.780 153 Q N -0.261 119.657 119.800 0.197 0.000 2.224 153 Q HA -0.069 4.271 4.340 0.001 0.000 0.203 153 Q C 2.256 178.338 176.000 0.137 0.000 0.970 153 Q CA 1.021 56.907 55.803 0.139 0.000 0.865 153 Q CB -1.122 27.671 28.738 0.091 0.000 0.922 153 Q HN 0.122 nan 8.270 nan 0.000 0.445 154 V N 0.112 120.145 119.914 0.198 0.000 2.295 154 V HA -0.239 3.882 4.120 0.001 0.000 0.246 154 V C 1.792 178.012 176.094 0.210 0.000 1.049 154 V CA 1.814 64.232 62.300 0.197 0.000 1.024 154 V CB -0.600 31.382 31.823 0.266 0.000 0.648 154 V HN 0.348 nan 8.190 nan 0.000 0.447 155 F N 1.302 121.332 119.950 0.133 0.000 2.075 155 F HA -0.170 4.357 4.527 0.001 0.000 0.297 155 F C 2.501 178.341 175.800 0.066 0.000 1.113 155 F CA 2.309 60.395 58.000 0.143 0.000 1.218 155 F CB -0.388 38.718 39.000 0.176 0.000 0.984 155 F HN -0.021 nan 8.300 nan 0.000 0.472 156 K N 0.287 120.671 120.400 -0.027 0.000 2.113 156 K HA -0.217 4.104 4.320 0.001 0.000 0.208 156 K C 2.297 178.701 176.600 -0.328 0.000 1.047 156 K CA 1.824 57.882 56.287 -0.382 0.000 0.928 156 K CB -0.390 31.871 32.500 -0.397 0.000 0.716 156 K HN 0.479 nan 8.250 nan 0.000 0.446 157 S N 0.270 115.876 115.700 -0.157 0.000 2.399 157 S HA -0.115 4.356 4.470 0.001 0.000 0.231 157 S C 1.695 176.218 174.600 -0.129 0.000 1.022 157 S CA 1.072 59.201 58.200 -0.118 0.000 0.983 157 S CB -0.156 63.017 63.200 -0.045 0.000 0.803 157 S HN 0.191 nan 8.310 nan 0.000 0.480 158 K N 1.601 121.924 120.400 -0.128 0.000 2.211 158 K HA 0.245 4.565 4.320 0.001 0.000 0.203 158 K C 1.785 178.305 176.600 -0.133 0.000 1.050 158 K CA 0.799 57.031 56.287 -0.091 0.000 0.945 158 K CB -0.706 31.825 32.500 0.051 0.000 0.732 158 K HN 0.471 nan 8.250 nan 0.000 0.451 159 L N -0.619 120.460 121.223 -0.239 0.000 2.376 159 L HA -0.012 4.328 4.340 0.001 0.000 0.219 159 L C 1.834 178.566 176.870 -0.230 0.000 1.133 159 L CA 0.822 55.519 54.840 -0.238 0.000 0.816 159 L CB -0.365 41.475 42.059 -0.364 0.000 0.933 159 L HN 0.058 nan 8.230 nan 0.000 0.449 160 A N -0.676 122.023 122.820 -0.201 0.000 2.251 160 A HA 0.075 4.396 4.320 0.001 0.000 0.209 160 A C 0.692 178.188 177.584 -0.148 0.000 1.187 160 A CA -0.043 51.904 52.037 -0.150 0.000 0.823 160 A CB -0.224 18.724 19.000 -0.086 0.000 0.846 160 A HN 0.319 nan 8.150 nan 0.000 0.486 161 E N 0.143 120.221 120.200 -0.202 0.000 2.301 161 E HA 0.386 4.736 4.350 0.001 0.000 0.275 161 E C -1.241 175.171 176.600 -0.313 0.000 1.030 161 E CA -0.357 55.957 56.400 -0.143 0.000 0.852 161 E CB 0.524 30.151 29.700 -0.120 0.000 1.060 161 E HN 0.537 nan 8.360 nan 0.000 0.401 162 H N 2.270 121.305 119.070 -0.059 0.000 2.762 162 H HA 0.251 4.807 4.556 0.001 0.000 0.310 162 H C -1.875 173.422 175.328 -0.052 0.000 1.004 162 H CA -1.515 54.504 56.048 -0.048 0.000 1.267 162 H CB 0.460 30.200 29.762 -0.038 0.000 1.437 162 H HN 0.394 nan 8.280 nan 0.000 0.498 163 P HA 0.337 nan 4.420 nan 0.000 0.281 163 P C -0.160 177.065 177.300 -0.126 0.000 1.281 163 P CA -0.711 62.362 63.100 -0.045 0.000 0.811 163 P CB 1.716 33.400 31.700 -0.028 0.000 1.154 164 I N 0.797 121.283 120.570 -0.141 0.000 2.452 164 I HA 0.137 4.308 4.170 0.001 0.000 0.287 164 I C 0.962 176.888 176.117 -0.318 0.000 1.079 164 I CA 0.137 61.325 61.300 -0.187 0.000 1.387 164 I CB 0.034 37.996 38.000 -0.064 0.000 1.404 164 I HN 0.463 nan 8.210 nan 0.000 0.522 165 K N 3.960 124.055 120.400 -0.508 0.000 2.507 165 K HA 0.436 4.757 4.320 0.001 0.000 0.284 165 K C -1.396 174.671 176.600 -0.888 0.000 1.038 165 K CA -1.003 54.826 56.287 -0.764 0.000 0.903 165 K CB 1.196 33.461 32.500 -0.392 0.000 1.531 165 K HN 0.260 nan 8.250 nan 0.000 0.430 166 D N 0.583 120.473 120.400 -0.851 0.000 3.278 166 D HA -0.159 4.481 4.640 0.001 0.000 0.233 166 D C -0.963 175.001 176.300 -0.560 0.000 1.149 166 D CA 1.057 54.742 54.000 -0.525 0.000 0.957 166 D CB -1.325 39.304 40.800 -0.285 0.000 0.913 166 D HN 0.381 nan 8.370 nan 0.000 0.409 167 F N -0.677 119.150 119.950 -0.206 0.000 2.406 167 F HA 0.271 4.799 4.527 0.001 0.000 0.327 167 F C 1.461 177.261 175.800 -0.001 0.000 1.153 167 F CA -1.141 56.736 58.000 -0.205 0.000 1.218 167 F CB 0.488 39.278 39.000 -0.350 0.000 1.215 167 F HN -0.104 nan 8.300 nan 0.000 0.570 168 V N 3.249 123.375 119.914 0.354 0.000 2.493 168 V HA 0.019 4.139 4.120 0.001 0.000 0.292 168 V C 0.136 176.288 176.094 0.097 0.000 1.016 168 V CA -0.135 62.285 62.300 0.200 0.000 1.097 168 V CB -0.436 31.526 31.823 0.231 0.000 0.947 168 V HN 0.498 nan 8.190 nan 0.000 0.479 169 K N 3.046 123.455 120.400 0.016 0.000 2.259 169 K HA 0.385 4.705 4.320 0.001 0.000 0.252 169 K C -0.422 176.144 176.600 -0.055 0.000 0.936 169 K CA -0.612 55.667 56.287 -0.013 0.000 0.810 169 K CB 1.993 34.503 32.500 0.017 0.000 1.143 169 K HN 0.745 nan 8.250 nan 0.000 0.427 170 C N 3.515 122.786 119.300 -0.048 0.000 2.648 170 C HA 0.034 4.494 4.460 0.001 0.000 0.415 170 C C 1.176 176.256 174.990 0.150 0.000 1.366 170 C CA -0.163 58.892 59.018 0.062 0.000 1.756 170 C CB -1.000 26.800 27.740 0.100 0.000 2.549 170 C HN 0.847 nan 8.230 nan 0.000 0.597 171 D N 3.944 124.501 120.400 0.262 0.000 2.338 171 D HA -0.032 4.608 4.640 0.001 0.000 0.239 171 D C 1.092 177.465 176.300 0.120 0.000 1.095 171 D CA 0.452 54.552 54.000 0.167 0.000 0.888 171 D CB -0.062 40.840 40.800 0.170 0.000 0.899 171 D HN 0.427 nan 8.370 nan 0.000 0.525 172 V N -0.152 119.839 119.914 0.128 0.000 2.840 172 V HA -0.019 4.102 4.120 0.001 0.000 0.234 172 V C 2.222 178.357 176.094 0.068 0.000 1.159 172 V CA 0.982 63.334 62.300 0.087 0.000 1.194 172 V CB 0.573 32.450 31.823 0.090 0.000 0.971 172 V HN 0.630 nan 8.190 nan 0.000 0.494 173 C N -0.225 119.118 119.300 0.073 0.000 3.228 173 C HA 0.635 5.096 4.460 0.001 0.000 0.290 173 C C 1.908 176.921 174.990 0.038 0.000 1.301 173 C CA 0.123 59.170 59.018 0.050 0.000 1.703 173 C CB -0.012 27.756 27.740 0.047 0.000 2.141 173 C HN 1.002 nan 8.230 nan 0.000 0.656 174 G N 0.943 109.769 108.800 0.043 0.000 2.179 174 G HA2 -0.179 3.781 3.960 0.001 0.000 0.260 174 G HA3 -0.179 3.781 3.960 0.001 0.000 0.260 174 G C -0.131 174.775 174.900 0.010 0.000 0.977 174 G CA 0.633 45.749 45.100 0.026 0.000 0.641 174 G HN 0.634 nan 8.290 nan 0.000 0.533 175 E N -0.227 119.978 120.200 0.009 0.000 2.342 175 E HA 0.533 4.883 4.350 0.001 0.000 0.257 175 E C 1.174 177.762 176.600 -0.020 0.000 1.150 175 E CA -0.686 55.709 56.400 -0.009 0.000 0.926 175 E CB 0.514 30.213 29.700 -0.003 0.000 1.074 175 E HN 0.363 nan 8.360 nan 0.000 0.449 176 L N 0.737 121.941 121.223 -0.031 0.000 2.456 176 L HA 0.080 4.420 4.340 0.001 0.000 0.272 176 L C 0.059 176.930 176.870 0.003 0.000 1.189 176 L CA -0.282 54.555 54.840 -0.005 0.000 0.846 176 L CB 0.457 42.474 42.059 -0.069 0.000 1.111 176 L HN 0.072 nan 8.230 nan 0.000 0.475 177 V N 3.499 123.411 119.914 -0.003 0.000 2.472 177 V HA 0.428 4.548 4.120 0.001 0.000 0.290 177 V C -0.011 176.049 176.094 -0.057 0.000 1.037 177 V CA -0.504 61.718 62.300 -0.130 0.000 0.908 177 V CB 1.606 33.237 31.823 -0.320 0.000 0.985 177 V HN 0.833 nan 8.190 nan 0.000 0.454 178 K N 4.813 125.023 120.400 -0.317 0.000 2.482 178 K HA 0.735 5.055 4.320 0.001 0.000 0.257 178 K C -3.209 173.044 176.600 -0.578 0.000 0.969 178 K CA -2.207 53.770 56.287 -0.517 0.000 0.842 178 K CB 2.322 34.303 32.500 -0.864 0.000 1.359 178 K HN 0.241 nan 8.250 nan 0.000 0.441 179 P HA -0.028 nan 4.420 nan 0.000 0.268 179 P C -0.545 176.573 177.300 -0.302 0.000 1.208 179 P CA -0.140 62.731 63.100 -0.382 0.000 0.777 179 P CB 0.622 32.100 31.700 -0.370 0.000 0.875 180 A N 3.561 126.320 122.820 -0.102 0.000 2.711 180 A HA 0.114 4.434 4.320 0.001 0.000 0.242 180 A C 0.425 177.924 177.584 -0.141 0.000 1.607 180 A CA 0.131 52.154 52.037 -0.023 0.000 1.370 180 A CB -1.560 17.477 19.000 0.063 0.000 0.934 180 A HN 0.440 nan 8.150 nan 0.000 0.628 181 I N 0.489 120.918 120.570 -0.234 0.000 2.365 181 I HA 0.137 4.307 4.170 0.001 0.000 0.291 181 I C -0.094 175.960 176.117 -0.104 0.000 1.004 181 I CA -0.627 60.554 61.300 -0.198 0.000 1.311 181 I CB 1.843 39.755 38.000 -0.147 0.000 1.401 181 I HN -0.025 nan 8.210 nan 0.000 0.491 182 V N 7.248 127.079 119.914 -0.137 0.000 2.446 182 V HA 0.061 4.182 4.120 0.001 0.000 0.276 182 V C 0.150 176.184 176.094 -0.099 0.000 1.030 182 V CA 0.146 62.360 62.300 -0.143 0.000 1.033 182 V CB -0.246 31.457 31.823 -0.201 0.000 0.993 182 V HN 0.312 nan 8.190 nan 0.000 0.477 183 F N 3.930 123.691 119.950 -0.316 0.000 2.380 183 F HA 0.542 5.070 4.527 0.001 0.000 0.321 183 F C 0.382 176.027 175.800 -0.259 0.000 1.103 183 F CA -1.797 56.053 58.000 -0.250 0.000 1.067 183 F CB 0.568 39.510 39.000 -0.098 0.000 1.265 183 F HN 0.289 nan 8.300 nan 0.000 0.517 184 F N 0.927 120.930 119.950 0.088 0.000 2.578 184 F HA 0.363 4.891 4.527 0.001 0.000 0.376 184 F C 1.243 177.102 175.800 0.098 0.000 1.085 184 F CA 1.322 59.352 58.000 0.050 0.000 1.260 184 F CB -0.047 38.995 39.000 0.069 0.000 1.095 184 F HN 0.641 nan 8.300 nan 0.000 0.573 185 G N 1.801 110.732 108.800 0.218 0.000 2.195 185 G HA2 -0.210 3.750 3.960 0.001 0.000 0.224 185 G HA3 -0.210 3.750 3.960 0.001 0.000 0.224 185 G C 0.013 174.969 174.900 0.093 0.000 0.990 185 G CA -0.323 44.872 45.100 0.159 0.000 0.639 185 G HN 0.555 nan 8.290 nan 0.000 0.514 186 E N 0.634 120.867 120.200 0.054 0.000 2.227 186 E HA 0.491 4.841 4.350 0.001 0.000 0.268 186 E C -0.960 175.637 176.600 -0.005 0.000 0.990 186 E CA -0.961 55.446 56.400 0.012 0.000 0.856 186 E CB 0.998 30.684 29.700 -0.022 0.000 1.159 186 E HN 0.158 nan 8.360 nan 0.000 0.401 187 D N 0.986 121.386 120.400 -0.000 0.000 2.339 187 D HA 0.176 4.817 4.640 0.001 0.000 0.245 187 D C -0.225 176.068 176.300 -0.012 0.000 1.115 187 D CA -0.280 53.727 54.000 0.012 0.000 0.917 187 D CB 0.714 41.530 40.800 0.027 0.000 1.192 187 D HN 0.059 nan 8.370 nan 0.000 0.428 188 L N 2.495 123.719 121.223 0.002 0.000 2.475 188 L HA 0.299 4.640 4.340 0.001 0.000 0.253 188 L C -1.714 175.172 176.870 0.026 0.000 1.198 188 L CA -1.250 53.576 54.840 -0.024 0.000 0.814 188 L CB -0.509 41.484 42.059 -0.110 0.000 1.134 188 L HN 0.303 nan 8.230 nan 0.000 0.478 189 P HA 0.071 nan 4.420 nan 0.000 0.271 189 P C -0.356 177.008 177.300 0.107 0.000 1.218 189 P CA -0.339 62.779 63.100 0.031 0.000 0.780 189 P CB 0.698 32.398 31.700 -0.001 0.000 0.901 190 D N 1.072 121.512 120.400 0.066 0.000 2.172 190 D HA -0.178 4.462 4.640 0.001 0.000 0.196 190 D C 1.946 178.313 176.300 0.112 0.000 0.999 190 D CA 2.097 56.148 54.000 0.084 0.000 0.856 190 D CB -0.613 40.210 40.800 0.038 0.000 0.934 190 D HN 0.503 nan 8.370 nan 0.000 0.453 191 S N -0.135 115.624 115.700 0.097 0.000 2.419 191 S HA -0.208 4.262 4.470 0.001 0.000 0.235 191 S C 1.913 176.622 174.600 0.181 0.000 1.019 191 S CA 0.491 58.751 58.200 0.101 0.000 0.982 191 S CB -0.697 62.540 63.200 0.061 0.000 0.789 191 S HN 0.262 nan 8.310 nan 0.000 0.490 192 F N 2.872 122.879 119.950 0.095 0.000 2.014 192 F HA -0.061 4.467 4.527 0.001 0.000 0.295 192 F C 2.606 178.539 175.800 0.222 0.000 1.145 192 F CA 1.827 59.926 58.000 0.166 0.000 1.178 192 F CB -1.057 38.024 39.000 0.136 0.000 0.972 192 F HN 0.199 nan 8.300 nan 0.000 0.476 193 S N 0.090 115.843 115.700 0.088 0.000 2.370 193 S HA -0.219 4.251 4.470 0.001 0.000 0.226 193 S C 1.841 176.466 174.600 0.042 0.000 1.033 193 S CA 1.572 59.779 58.200 0.011 0.000 1.011 193 S CB -0.501 62.774 63.200 0.125 0.000 0.852 193 S HN 0.491 nan 8.310 nan 0.000 0.457 194 E N 0.514 120.753 120.200 0.065 0.000 2.038 194 E HA -0.130 4.221 4.350 0.001 0.000 0.195 194 E C 2.189 178.817 176.600 0.047 0.000 1.000 194 E CA 1.673 58.101 56.400 0.046 0.000 0.803 194 E CB -0.325 29.401 29.700 0.044 0.000 0.750 194 E HN 0.427 nan 8.360 nan 0.000 0.448 195 T N 0.463 115.067 114.554 0.083 0.000 2.821 195 T HA -0.164 4.186 4.350 0.001 0.000 0.267 195 T C 1.243 176.072 174.700 0.214 0.000 1.046 195 T CA 0.787 62.954 62.100 0.113 0.000 1.139 195 T CB -0.300 68.628 68.868 0.101 0.000 0.871 195 T HN 0.424 nan 8.240 nan 0.000 0.454 196 W N 1.542 122.823 121.300 -0.031 0.000 2.436 196 W HA -0.066 4.594 4.660 0.001 0.000 0.284 196 W C 1.874 178.337 176.519 -0.094 0.000 1.225 196 W CA 0.153 57.420 57.345 -0.129 0.000 1.271 196 W CB -0.245 28.947 29.460 -0.447 0.000 1.114 196 W HN 0.190 nan 8.180 nan 0.000 0.559 197 L N 2.307 123.446 121.223 -0.140 0.000 2.012 197 L HA -0.257 4.083 4.340 0.001 0.000 0.210 197 L C 1.993 178.742 176.870 -0.202 0.000 1.073 197 L CA 2.219 56.926 54.840 -0.221 0.000 0.748 197 L CB -1.301 40.704 42.059 -0.089 0.000 0.891 197 L HN -0.122 nan 8.230 nan 0.000 0.431 198 N N -0.194 118.452 118.700 -0.091 0.000 2.188 198 N HA -0.153 4.588 4.740 0.001 0.000 0.184 198 N C 1.377 176.869 175.510 -0.030 0.000 1.018 198 N CA 1.494 54.517 53.050 -0.045 0.000 0.858 198 N CB -0.365 38.115 38.487 -0.011 0.000 0.989 198 N HN 0.453 nan 8.380 nan 0.000 0.426 199 D N 0.048 120.418 120.400 -0.050 0.000 2.234 199 D HA 0.038 4.678 4.640 0.001 0.000 0.205 199 D C 1.770 177.986 176.300 -0.140 0.000 0.962 199 D CA 0.494 54.504 54.000 0.015 0.000 0.855 199 D CB -0.109 40.812 40.800 0.201 0.000 0.951 199 D HN 0.037 nan 8.370 nan 0.000 0.500 200 S N 0.326 115.685 115.700 -0.567 0.000 2.368 200 S HA -0.156 4.314 4.470 0.001 0.000 0.224 200 S C 1.833 176.270 174.600 -0.271 0.000 1.029 200 S CA 0.913 58.702 58.200 -0.685 0.000 0.988 200 S CB 0.045 62.679 63.200 -0.944 0.000 0.838 200 S HN 0.366 nan 8.310 nan 0.000 0.462 201 E N -0.448 119.653 120.200 -0.166 0.000 2.107 201 E HA -0.183 4.167 4.350 0.001 0.000 0.191 201 E C 1.825 178.433 176.600 0.015 0.000 0.982 201 E CA 0.947 57.304 56.400 -0.072 0.000 0.809 201 E CB -0.221 29.452 29.700 -0.045 0.000 0.756 201 E HN 0.668 nan 8.360 nan 0.000 0.459 202 W N 1.209 122.442 121.300 -0.112 0.000 2.342 202 W HA -0.172 4.488 4.660 0.001 0.000 0.297 202 W C 1.670 178.158 176.519 -0.052 0.000 1.213 202 W CA 1.478 58.787 57.345 -0.059 0.000 1.251 202 W CB -0.191 29.251 29.460 -0.029 0.000 1.136 202 W HN 0.075 nan 8.180 nan 0.000 0.526 203 L N 0.247 121.530 121.223 0.100 0.000 2.005 203 L HA -0.184 4.156 4.340 0.001 0.000 0.207 203 L C 2.795 179.566 176.870 -0.164 0.000 1.072 203 L CA 1.656 56.459 54.840 -0.063 0.000 0.744 203 L CB -0.904 41.185 42.059 0.051 0.000 0.895 203 L HN -0.125 nan 8.230 nan 0.000 0.433 204 R N -0.220 120.206 120.500 -0.123 0.000 2.127 204 R HA -0.148 4.192 4.340 0.001 0.000 0.238 204 R C 2.035 178.254 176.300 -0.135 0.000 1.134 204 R CA 1.044 57.075 56.100 -0.116 0.000 0.975 204 R CB -0.225 30.015 30.300 -0.100 0.000 0.865 204 R HN 0.372 nan 8.270 nan 0.000 0.447 205 E N 0.411 120.513 120.200 -0.162 0.000 2.285 205 E HA -0.067 4.283 4.350 0.001 0.000 0.194 205 E C 1.605 178.071 176.600 -0.223 0.000 0.997 205 E CA 0.631 56.932 56.400 -0.165 0.000 0.845 205 E CB 0.112 29.731 29.700 -0.135 0.000 0.782 205 E HN 0.145 nan 8.360 nan 0.000 0.491 206 K N 0.632 120.828 120.400 -0.340 0.000 2.296 206 K HA 0.093 4.413 4.320 0.001 0.000 0.200 206 K C 2.068 178.541 176.600 -0.212 0.000 1.048 206 K CA 0.190 56.261 56.287 -0.359 0.000 0.966 206 K CB -0.044 32.100 32.500 -0.593 0.000 0.754 206 K HN 0.217 nan 8.250 nan 0.000 0.466 207 I N 0.613 121.082 120.570 -0.169 0.000 2.700 207 I HA -0.157 4.013 4.170 0.001 0.000 0.261 207 I C 1.150 177.215 176.117 -0.087 0.000 1.219 207 I CA 0.931 62.167 61.300 -0.105 0.000 1.463 207 I CB -0.085 37.864 38.000 -0.085 0.000 1.092 207 I HN -0.033 nan 8.210 nan 0.000 0.452 208 T N 1.323 115.818 114.554 -0.098 0.000 3.250 208 T HA 0.246 4.596 4.350 0.001 0.000 0.391 208 T C 0.284 174.937 174.700 -0.079 0.000 1.502 208 T CA -0.648 61.406 62.100 -0.076 0.000 1.320 208 T CB -0.219 68.610 68.868 -0.066 0.000 1.102 208 T HN 0.269 nan 8.240 nan 0.000 0.610 216 Q N 2.624 122.399 119.800 -0.040 0.000 2.263 216 Q HA 0.203 4.543 4.340 0.001 0.000 0.289 216 Q C -2.042 174.040 176.000 0.136 0.000 1.061 216 Q CA -0.638 55.179 55.803 0.024 0.000 0.927 216 Q CB -0.347 28.431 28.738 0.068 0.000 1.154 216 Q HN 0.306 nan 8.270 nan 0.000 0.378 217 P HA 0.360 nan 4.420 nan 0.000 0.289 217 P C -0.854 176.529 177.300 0.139 0.000 1.299 217 P CA -0.599 62.576 63.100 0.124 0.000 0.766 217 P CB 0.973 32.686 31.700 0.022 0.000 1.226 218 L N -0.577 120.724 121.223 0.129 0.000 2.526 218 L HA 0.357 4.697 4.340 0.001 0.000 0.263 218 L C -1.304 175.587 176.870 0.035 0.000 0.943 218 L CA -0.706 54.135 54.840 0.002 0.000 0.859 218 L CB 2.101 44.122 42.059 -0.062 0.000 1.313 218 L HN 0.022 nan 8.230 nan 0.000 0.406 219 V N 5.881 125.804 119.914 0.015 0.000 2.409 219 V HA 0.548 4.668 4.120 0.001 0.000 0.291 219 V C -0.143 175.937 176.094 -0.023 0.000 1.020 219 V CA -0.390 61.924 62.300 0.025 0.000 0.848 219 V CB 1.572 33.449 31.823 0.090 0.000 0.990 219 V HN 0.543 nan 8.190 nan 0.000 0.430 220 I N 5.248 125.741 120.570 -0.127 0.000 2.389 220 I HA 0.443 4.613 4.170 0.001 0.000 0.288 220 I C -0.544 175.579 176.117 0.010 0.000 0.999 220 I CA -0.799 60.438 61.300 -0.105 0.000 1.129 220 I CB 2.011 39.862 38.000 -0.248 0.000 1.288 220 I HN 0.266 nan 8.210 nan 0.000 0.444 221 V N 7.464 127.375 119.914 -0.006 0.000 2.370 221 V HA 0.422 4.542 4.120 0.001 0.000 0.279 221 V C -0.022 175.992 176.094 -0.133 0.000 1.029 221 V CA -0.536 61.760 62.300 -0.007 0.000 0.870 221 V CB 1.680 33.513 31.823 0.017 0.000 0.984 221 V HN 0.428 nan 8.190 nan 0.000 0.451 222 V N 2.894 122.753 119.914 -0.090 0.000 2.638 222 V HA 0.756 4.876 4.120 0.001 0.000 0.306 222 V C 0.795 176.732 176.094 -0.263 0.000 1.052 222 V CA -0.124 62.015 62.300 -0.268 0.000 0.885 222 V CB 1.386 32.955 31.823 -0.425 0.000 0.999 222 V HN 1.109 nan 8.190 nan 0.000 0.424 223 G N 2.683 111.319 108.800 -0.274 0.000 2.338 223 G HA2 -0.187 3.773 3.960 0.001 0.000 0.296 223 G HA3 -0.187 3.773 3.960 0.001 0.000 0.296 223 G C 0.114 174.934 174.900 -0.134 0.000 1.040 223 G CA 0.912 45.889 45.100 -0.206 0.000 1.004 223 G HN 1.225 nan 8.290 nan 0.000 0.509 224 T N -1.892 112.603 114.554 -0.100 0.000 2.912 224 T HA 0.649 4.999 4.350 0.001 0.000 0.299 224 T C 1.276 175.955 174.700 -0.036 0.000 1.052 224 T CA 0.653 62.720 62.100 -0.054 0.000 0.996 224 T CB 1.390 70.259 68.868 0.002 0.000 1.070 224 T HN 1.079 nan 8.240 nan 0.000 0.465 225 S N 3.728 119.416 115.700 -0.020 0.000 2.593 225 S HA 0.179 4.650 4.470 0.001 0.000 0.217 225 S C 1.156 175.763 174.600 0.012 0.000 0.966 225 S CA -0.185 58.011 58.200 -0.006 0.000 0.914 225 S CB -1.003 62.196 63.200 -0.001 0.000 0.776 225 S HN 0.907 nan 8.310 nan 0.000 0.523 226 L N -0.130 121.102 121.223 0.015 0.000 3.833 226 L HA -0.281 4.059 4.340 0.001 0.000 0.447 226 L C 1.193 178.034 176.870 -0.047 0.000 1.213 226 L CA 0.359 55.196 54.840 -0.004 0.000 0.801 226 L CB -1.934 40.143 42.059 0.030 0.000 1.676 226 L HN 0.564 nan 8.230 nan 0.000 0.883 227 A N -1.078 121.731 122.820 -0.018 0.000 2.469 227 A HA 0.546 4.866 4.320 0.001 0.000 0.245 227 A C 0.408 178.037 177.584 0.074 0.000 1.221 227 A CA 0.155 52.217 52.037 0.042 0.000 0.946 227 A CB 0.707 19.747 19.000 0.066 0.000 1.049 227 A HN 0.145 nan 8.150 nan 0.000 0.529 228 V N 0.807 120.719 119.914 -0.002 0.000 2.409 228 V HA 0.433 4.553 4.120 0.001 0.000 0.291 228 V C -1.000 175.078 176.094 -0.028 0.000 1.020 228 V CA -0.686 61.673 62.300 0.099 0.000 0.848 228 V CB 0.747 32.651 31.823 0.136 0.000 0.990 228 V HN 0.371 nan 8.190 nan 0.000 0.430 229 Y N 5.318 125.715 120.300 0.160 0.000 2.453 229 Y HA 0.472 5.023 4.550 0.001 0.000 0.326 229 Y C -0.866 175.108 175.900 0.124 0.000 1.186 229 Y CA -1.848 56.338 58.100 0.144 0.000 1.200 229 Y CB 1.185 39.711 38.460 0.110 0.000 1.247 229 Y HN 0.447 nan 8.280 nan 0.000 0.482 230 P HA -0.075 nan 4.420 nan 0.000 0.241 230 P C 1.401 178.828 177.300 0.212 0.000 1.191 230 P CA 0.690 63.978 63.100 0.314 0.000 0.771 230 P CB 0.016 31.896 31.700 0.300 0.000 0.929 231 F N 2.520 122.439 119.950 -0.051 0.000 2.120 231 F HA -0.190 4.338 4.527 0.001 0.000 0.300 231 F C 2.213 177.911 175.800 -0.169 0.000 1.095 231 F CA 1.725 59.667 58.000 -0.096 0.000 1.249 231 F CB -0.502 38.352 39.000 -0.244 0.000 0.995 231 F HN -0.029 nan 8.300 nan 0.000 0.480 232 A N -1.259 121.453 122.820 -0.179 0.000 2.216 232 A HA -0.086 4.234 4.320 0.001 0.000 0.214 232 A C 2.167 179.565 177.584 -0.310 0.000 1.160 232 A CA 1.523 53.312 52.037 -0.412 0.000 0.725 232 A CB -0.864 17.557 19.000 -0.965 0.000 0.784 232 A HN 0.392 nan 8.150 nan 0.000 0.472 233 S N -0.288 115.331 115.700 -0.136 0.000 2.496 233 S HA 0.076 4.546 4.470 0.001 0.000 0.224 233 S C 1.661 176.180 174.600 -0.135 0.000 0.996 233 S CA 0.374 58.596 58.200 0.036 0.000 0.927 233 S CB -0.276 63.031 63.200 0.178 0.000 0.774 233 S HN 0.581 nan 8.310 nan 0.000 0.524 234 L N 1.520 122.501 121.223 -0.403 0.000 1.990 234 L HA -0.125 4.215 4.340 0.001 0.000 0.213 234 L C -0.733 175.910 176.870 -0.378 0.000 1.072 234 L CA 1.652 56.075 54.840 -0.696 0.000 0.755 234 L CB -2.181 39.128 42.059 -1.251 0.000 0.889 234 L HN 0.197 nan 8.230 nan 0.000 0.432 235 P HA -0.230 nan 4.420 nan 0.000 0.215 235 P C 1.343 178.552 177.300 -0.152 0.000 1.157 235 P CA 1.657 64.651 63.100 -0.176 0.000 0.874 235 P CB -0.117 31.517 31.700 -0.110 0.000 0.790 236 E N 0.249 120.386 120.200 -0.106 0.000 2.268 236 E HA -0.186 4.164 4.350 0.001 0.000 0.195 236 E C 1.344 177.941 176.600 -0.005 0.000 0.995 236 E CA 1.008 57.367 56.400 -0.067 0.000 0.836 236 E CB -0.792 28.897 29.700 -0.019 0.000 0.763 236 E HN 0.349 nan 8.360 nan 0.000 0.491 237 E N 0.687 120.924 120.200 0.061 0.000 2.489 237 E HA 0.130 4.481 4.350 0.001 0.000 0.193 237 E C 0.230 176.960 176.600 0.216 0.000 1.057 237 E CA -0.216 56.288 56.400 0.172 0.000 0.866 237 E CB 0.165 30.077 29.700 0.353 0.000 0.916 237 E HN 0.350 nan 8.360 nan 0.000 0.500 238 I N 2.479 123.143 120.570 0.158 0.000 2.634 238 I HA 0.054 4.224 4.170 0.001 0.000 0.284 238 I C -2.103 174.038 176.117 0.041 0.000 1.124 238 I CA -2.085 59.304 61.300 0.147 0.000 1.417 238 I CB 0.301 38.351 38.000 0.084 0.000 1.396 238 I HN -0.280 nan 8.210 nan 0.000 0.571 239 P HA 0.007 nan 4.420 nan 0.000 0.265 239 P C 0.320 177.607 177.300 -0.021 0.000 1.193 239 P CA -0.088 63.001 63.100 -0.018 0.000 0.765 239 P CB 0.531 32.211 31.700 -0.034 0.000 0.823 240 R N 4.048 124.530 120.500 -0.029 0.000 2.133 240 R HA -0.189 4.151 4.340 0.001 0.000 0.247 240 R C 1.123 177.408 176.300 -0.026 0.000 1.151 240 R CA 1.875 57.956 56.100 -0.032 0.000 0.971 240 R CB -0.322 29.960 30.300 -0.030 0.000 0.866 240 R HN 0.378 nan 8.270 nan 0.000 0.447 241 K N -0.568 119.818 120.400 -0.024 0.000 2.458 241 K HA 0.121 4.441 4.320 0.001 0.000 0.194 241 K C -0.596 175.998 176.600 -0.010 0.000 1.024 241 K CA -0.006 56.271 56.287 -0.018 0.000 1.108 241 K CB 0.769 33.254 32.500 -0.024 0.000 0.846 241 K HN -0.026 nan 8.250 nan 0.000 0.518 242 V N 2.072 121.980 119.914 -0.010 0.000 2.398 242 V HA 0.118 4.238 4.120 0.001 0.000 0.286 242 V C 0.019 176.109 176.094 -0.007 0.000 1.026 242 V CA -1.051 61.249 62.300 -0.000 0.000 0.868 242 V CB 1.422 33.253 31.823 0.013 0.000 0.982 242 V HN 0.094 nan 8.190 nan 0.000 0.443 243 K N 5.332 125.718 120.400 -0.024 0.000 2.447 243 K HA 0.170 4.491 4.320 0.001 0.000 0.281 243 K C -0.051 176.533 176.600 -0.027 0.000 1.031 243 K CA 0.023 56.281 56.287 -0.049 0.000 1.019 243 K CB 0.317 32.730 32.500 -0.145 0.000 0.918 243 K HN 0.585 nan 8.250 nan 0.000 0.476 244 R N 2.910 123.424 120.500 0.023 0.000 2.346 244 R HA 0.359 4.699 4.340 0.001 0.000 0.311 244 R C -0.921 175.499 176.300 0.199 0.000 0.983 244 R CA -0.858 55.312 56.100 0.116 0.000 0.880 244 R CB 1.728 32.077 30.300 0.082 0.000 1.100 244 R HN 0.278 nan 8.270 nan 0.000 0.453 245 V N 4.358 124.365 119.914 0.155 0.000 2.604 245 V HA 0.412 4.532 4.120 0.001 0.000 0.305 245 V C -0.912 175.101 176.094 -0.135 0.000 1.043 245 V CA -0.919 61.402 62.300 0.035 0.000 0.888 245 V CB 1.966 33.792 31.823 0.005 0.000 0.995 245 V HN 0.498 nan 8.190 nan 0.000 0.429 246 L N 5.374 126.363 121.223 -0.390 0.000 2.372 246 L HA 0.650 4.990 4.340 0.001 0.000 0.274 246 L C -0.727 175.831 176.870 -0.519 0.000 0.988 246 L CA -0.022 54.400 54.840 -0.698 0.000 0.833 246 L CB 1.300 42.500 42.059 -1.433 0.000 1.236 246 L HN 0.810 nan 8.230 nan 0.000 0.410 247 C N 5.433 124.417 119.300 -0.527 0.000 2.258 247 C HA 0.818 5.279 4.460 0.001 0.000 0.321 247 C C -0.377 174.362 174.990 -0.418 0.000 1.168 247 C CA -0.169 58.496 59.018 -0.589 0.000 1.531 247 C CB -1.051 26.016 27.740 -1.120 0.000 2.095 247 C HN 0.935 nan 8.230 nan 0.000 0.449 248 N N 2.859 121.392 118.700 -0.278 0.000 2.504 248 N HA 0.389 5.130 4.740 0.001 0.000 0.268 248 N C 0.520 175.989 175.510 -0.068 0.000 1.184 248 N CA -0.776 52.166 53.050 -0.181 0.000 0.875 248 N CB 1.272 39.651 38.487 -0.180 0.000 1.630 248 N HN 0.480 nan 8.380 nan 0.000 0.486 249 L N 0.162 121.323 121.223 -0.103 0.000 2.187 249 L HA 0.017 4.357 4.340 0.001 0.000 0.213 249 L C 0.079 176.833 176.870 -0.193 0.000 1.100 249 L CA 1.297 56.051 54.840 -0.144 0.000 0.765 249 L CB -0.233 41.735 42.059 -0.152 0.000 0.904 249 L HN 0.520 nan 8.230 nan 0.000 0.437 250 E N -1.268 118.863 120.200 -0.115 0.000 2.367 250 E HA 0.270 4.621 4.350 0.001 0.000 0.273 250 E C -0.844 175.765 176.600 0.015 0.000 0.903 250 E CA -0.560 55.761 56.400 -0.132 0.000 0.764 250 E CB 1.993 31.622 29.700 -0.118 0.000 1.252 250 E HN -0.174 nan 8.360 nan 0.000 0.446 251 T N 1.642 116.259 114.554 0.104 0.000 2.834 251 T HA 0.318 4.668 4.350 0.001 0.000 0.298 251 T C 0.039 174.773 174.700 0.055 0.000 0.966 251 T CA -0.324 61.833 62.100 0.096 0.000 1.141 251 T CB 0.181 69.135 68.868 0.142 0.000 0.905 251 T HN 0.334 nan 8.240 nan 0.000 0.535 252 V N 0.678 120.626 119.914 0.057 0.000 3.167 252 V HA 1.022 5.142 4.120 0.001 0.000 0.310 252 V C 0.752 176.942 176.094 0.160 0.000 1.207 252 V CA -0.202 62.145 62.300 0.079 0.000 1.059 252 V CB 1.014 32.859 31.823 0.036 0.000 1.079 252 V HN 1.078 nan 8.190 nan 0.000 0.446 253 G N 0.967 109.844 108.800 0.128 0.000 2.614 253 G HA2 -0.401 3.560 3.960 0.001 0.000 0.303 253 G HA3 -0.401 3.560 3.960 0.001 0.000 0.303 253 G C 0.521 175.500 174.900 0.131 0.000 1.270 253 G CA 1.389 46.571 45.100 0.137 0.000 0.988 253 G HN 1.471 nan 8.290 nan 0.000 0.551 254 D N -0.434 120.014 120.400 0.080 0.000 2.221 254 D HA 0.021 4.662 4.640 0.001 0.000 0.204 254 D C 2.328 178.578 176.300 -0.083 0.000 0.982 254 D CA 1.684 55.656 54.000 -0.046 0.000 0.857 254 D CB -0.216 40.480 40.800 -0.173 0.000 0.934 254 D HN 0.337 nan 8.370 nan 0.000 0.475 255 F N 0.202 120.150 119.950 -0.005 0.000 2.502 255 F HA 0.083 4.610 4.527 0.001 0.000 0.298 255 F C 2.346 178.146 175.800 0.000 0.000 1.111 255 F CA 0.672 58.666 58.000 -0.010 0.000 1.445 255 F CB -0.033 38.954 39.000 -0.022 0.000 1.081 255 F HN -0.062 nan 8.300 nan 0.000 0.558 256 K N 0.063 120.571 120.400 0.180 0.000 2.262 256 K HA 0.173 4.493 4.320 0.001 0.000 0.200 256 K C 2.225 178.864 176.600 0.066 0.000 1.058 256 K CA 0.830 57.183 56.287 0.110 0.000 0.974 256 K CB -0.099 32.460 32.500 0.097 0.000 0.910 256 K HN 0.070 nan 8.250 nan 0.000 0.484 257 A N 1.236 124.090 122.820 0.056 0.000 1.929 257 A HA -0.012 4.308 4.320 0.001 0.000 0.216 257 A C 0.673 178.264 177.584 0.013 0.000 1.176 257 A CA 1.066 53.123 52.037 0.034 0.000 0.628 257 A CB -0.060 18.963 19.000 0.038 0.000 0.816 257 A HN 0.367 nan 8.150 nan 0.000 0.444 258 N N 0.081 118.777 118.700 -0.007 0.000 2.711 258 N HA 0.086 4.827 4.740 0.001 0.000 0.263 258 N C -0.939 174.542 175.510 -0.049 0.000 1.667 258 N CA -0.314 52.720 53.050 -0.028 0.000 0.785 258 N CB 0.894 39.356 38.487 -0.041 0.000 1.231 258 N HN 0.192 nan 8.380 nan 0.000 0.503 259 K N 1.476 121.867 120.400 -0.015 0.000 2.494 259 K HA 0.087 4.408 4.320 0.001 0.000 0.273 259 K C -0.042 176.541 176.600 -0.028 0.000 0.970 259 K CA 0.474 56.758 56.287 -0.006 0.000 0.963 259 K CB 0.819 33.339 32.500 0.032 0.000 0.913 259 K HN 0.343 nan 8.250 nan 0.000 0.502 260 R N 3.720 124.201 120.500 -0.031 0.000 2.599 260 R HA 0.219 4.559 4.340 0.001 0.000 0.295 260 R C -1.723 174.574 176.300 -0.005 0.000 0.963 260 R CA -1.988 54.093 56.100 -0.031 0.000 0.883 260 R CB 1.283 31.547 30.300 -0.060 0.000 1.171 260 R HN 0.363 nan 8.270 nan 0.000 0.450 261 P HA -0.256 nan 4.420 nan 0.000 0.218 261 P C 1.019 178.325 177.300 0.009 0.000 1.154 261 P CA 1.767 64.869 63.100 0.004 0.000 0.872 261 P CB 0.172 31.872 31.700 0.000 0.000 0.790 262 T N -5.746 108.812 114.554 0.007 0.000 3.129 262 T HA 0.057 4.407 4.350 0.001 0.000 0.251 262 T C 0.441 175.156 174.700 0.025 0.000 1.117 262 T CA -0.177 61.931 62.100 0.014 0.000 1.034 262 T CB -0.695 68.180 68.868 0.010 0.000 0.968 262 T HN -0.064 nan 8.240 nan 0.000 0.526 263 D N 2.040 122.462 120.400 0.037 0.000 2.458 263 D HA 0.255 4.895 4.640 0.001 0.000 0.243 263 D C -0.487 175.859 176.300 0.078 0.000 1.146 263 D CA -0.178 53.878 54.000 0.094 0.000 0.877 263 D CB 0.950 41.834 40.800 0.140 0.000 1.176 263 D HN 0.205 nan 8.370 nan 0.000 0.461 264 L N 4.619 125.887 121.223 0.076 0.000 2.294 264 L HA 0.416 4.757 4.340 0.001 0.000 0.283 264 L C -0.916 175.925 176.870 -0.048 0.000 1.015 264 L CA -0.371 54.477 54.840 0.014 0.000 0.831 264 L CB 0.696 42.763 42.059 0.012 0.000 1.217 264 L HN 0.287 nan 8.230 nan 0.000 0.420 265 I N 5.825 126.332 120.570 -0.105 0.000 2.321 265 I HA 0.397 4.568 4.170 0.001 0.000 0.291 265 I C -0.716 175.212 176.117 -0.314 0.000 0.998 265 I CA -0.772 60.379 61.300 -0.249 0.000 1.227 265 I CB 1.674 39.514 38.000 -0.266 0.000 1.368 265 I HN 0.249 nan 8.210 nan 0.000 0.466 266 V N 5.799 125.514 119.914 -0.332 0.000 2.349 266 V HA 0.243 4.364 4.120 0.001 0.000 0.284 266 V C -0.282 175.659 176.094 -0.256 0.000 1.014 266 V CA -0.777 61.375 62.300 -0.247 0.000 0.826 266 V CB 0.991 32.759 31.823 -0.092 0.000 1.009 266 V HN 0.540 nan 8.190 nan 0.000 0.431 267 H N 4.633 123.632 119.070 -0.117 0.000 2.969 267 H HA 0.637 5.193 4.556 0.001 0.000 0.269 267 H C -0.001 175.232 175.328 -0.158 0.000 1.223 267 H CA 0.058 56.016 56.048 -0.150 0.000 1.400 267 H CB 0.976 30.662 29.762 -0.128 0.000 1.500 267 H HN 0.672 nan 8.280 nan 0.000 0.486 268 Q N 2.170 121.924 119.800 -0.077 0.000 2.578 268 Q HA 0.229 4.569 4.340 0.001 0.000 0.284 268 Q C -1.553 174.385 176.000 -0.104 0.000 0.960 268 Q CA -0.752 54.990 55.803 -0.102 0.000 0.809 268 Q CB 1.259 30.030 28.738 0.056 0.000 1.462 268 Q HN 0.464 nan 8.270 nan 0.000 0.392 269 Y N 1.014 121.331 120.300 0.029 0.000 2.511 269 Y HA 0.047 4.597 4.550 0.001 0.000 0.332 269 Y C 1.796 177.713 175.900 0.029 0.000 1.177 269 Y CA 0.789 58.894 58.100 0.007 0.000 1.422 269 Y CB 1.009 39.490 38.460 0.035 0.000 1.271 269 Y HN 0.863 nan 8.280 nan 0.000 0.550 270 S N 0.069 115.829 115.700 0.099 0.000 2.387 270 S HA -0.249 4.222 4.470 0.001 0.000 0.230 270 S C 1.237 175.998 174.600 0.268 0.000 1.035 270 S CA 1.864 60.057 58.200 -0.011 0.000 1.014 270 S CB -0.152 62.810 63.200 -0.398 0.000 0.836 270 S HN 0.755 nan 8.310 nan 0.000 0.466 271 D N 1.270 121.818 120.400 0.247 0.000 2.149 271 D HA -0.004 4.637 4.640 0.001 0.000 0.201 271 D C 2.057 178.528 176.300 0.285 0.000 0.972 271 D CA 1.314 55.484 54.000 0.284 0.000 0.835 271 D CB -0.397 40.519 40.800 0.193 0.000 0.966 271 D HN 0.542 nan 8.370 nan 0.000 0.476 272 E N 0.250 120.624 120.200 0.289 0.000 2.072 272 E HA -0.141 4.209 4.350 0.001 0.000 0.191 272 E C 1.852 178.606 176.600 0.256 0.000 0.985 272 E CA 0.540 57.095 56.400 0.259 0.000 0.801 272 E CB -0.541 29.335 29.700 0.294 0.000 0.750 272 E HN 0.225 nan 8.360 nan 0.000 0.452 273 F N 0.846 120.883 119.950 0.144 0.000 2.095 273 F HA -0.178 4.349 4.527 0.001 0.000 0.298 273 F C 2.041 177.924 175.800 0.138 0.000 1.104 273 F CA 1.968 60.041 58.000 0.122 0.000 1.232 273 F CB -0.777 38.292 39.000 0.114 0.000 0.987 273 F HN 0.107 nan 8.300 nan 0.000 0.475 274 A N -0.190 122.769 122.820 0.231 0.000 1.908 274 A HA -0.246 4.074 4.320 0.001 0.000 0.218 274 A C 2.090 179.618 177.584 -0.094 0.000 1.181 274 A CA 1.894 53.957 52.037 0.043 0.000 0.627 274 A CB -1.045 18.095 19.000 0.234 0.000 0.818 274 A HN 0.509 nan 8.150 nan 0.000 0.445 275 E N -0.080 120.155 120.200 0.059 0.000 2.058 275 E HA -0.225 4.126 4.350 0.001 0.000 0.194 275 E C 2.189 178.775 176.600 -0.025 0.000 0.997 275 E CA 1.917 58.359 56.400 0.069 0.000 0.801 275 E CB -0.265 29.519 29.700 0.140 0.000 0.746 275 E HN 0.730 nan 8.360 nan 0.000 0.450 276 Q N -0.642 119.129 119.800 -0.047 0.000 2.119 276 Q HA -0.112 4.228 4.340 0.001 0.000 0.201 276 Q C 2.159 178.054 176.000 -0.175 0.000 0.972 276 Q CA 1.062 56.816 55.803 -0.082 0.000 0.847 276 Q CB -0.092 28.618 28.738 -0.047 0.000 0.903 276 Q HN 0.264 nan 8.270 nan 0.000 0.433 277 L N -0.049 120.990 121.223 -0.305 0.000 2.056 277 L HA -0.120 4.220 4.340 0.001 0.000 0.207 277 L C 2.073 178.788 176.870 -0.259 0.000 1.078 277 L CA 1.300 55.940 54.840 -0.332 0.000 0.749 277 L CB -0.374 41.399 42.059 -0.478 0.000 0.901 277 L HN -0.022 nan 8.230 nan 0.000 0.433 278 V N -0.329 119.434 119.914 -0.251 0.000 2.407 278 V HA -0.269 3.851 4.120 0.001 0.000 0.248 278 V C 2.601 178.608 176.094 -0.144 0.000 1.055 278 V CA 1.788 63.956 62.300 -0.219 0.000 1.049 278 V CB -0.516 31.081 31.823 -0.377 0.000 0.662 278 V HN 0.526 nan 8.190 nan 0.000 0.455 279 E N 0.436 120.569 120.200 -0.112 0.000 2.028 279 E HA -0.187 4.163 4.350 0.001 0.000 0.191 279 E C 2.178 178.713 176.600 -0.108 0.000 0.988 279 E CA 1.281 57.642 56.400 -0.066 0.000 0.799 279 E CB -0.227 29.453 29.700 -0.034 0.000 0.755 279 E HN 0.488 nan 8.360 nan 0.000 0.447 280 E N -0.026 120.089 120.200 -0.141 0.000 2.268 280 E HA -0.104 4.247 4.350 0.001 0.000 0.195 280 E C 2.010 178.470 176.600 -0.233 0.000 0.995 280 E CA 0.566 56.875 56.400 -0.152 0.000 0.836 280 E CB -0.020 29.598 29.700 -0.137 0.000 0.763 280 E HN 0.385 nan 8.360 nan 0.000 0.491 281 L N -0.805 120.199 121.223 -0.365 0.000 2.446 281 L HA 0.115 4.455 4.340 0.001 0.000 0.219 281 L C 1.353 177.874 176.870 -0.581 0.000 1.116 281 L CA 0.525 54.969 54.840 -0.660 0.000 0.844 281 L CB 0.040 41.358 42.059 -1.235 0.000 0.970 281 L HN 0.218 nan 8.230 nan 0.000 0.457 282 G N -1.270 107.363 108.800 -0.279 0.000 2.137 282 G HA2 -0.242 3.719 3.960 0.001 0.000 0.237 282 G HA3 -0.242 3.719 3.960 0.001 0.000 0.237 282 G C 0.081 175.075 174.900 0.157 0.000 1.002 282 G CA -0.057 45.007 45.100 -0.061 0.000 0.702 282 G HN 0.325 nan 8.290 nan 0.000 0.515 283 W N 0.740 122.036 121.300 -0.006 0.000 3.325 283 W HA 0.350 5.011 4.660 0.001 0.000 0.370 283 W C 1.714 178.277 176.519 0.073 0.000 1.169 283 W CA 0.046 57.401 57.345 0.018 0.000 1.874 283 W CB -0.416 29.042 29.460 -0.004 0.000 1.076 283 W HN 0.474 nan 8.180 nan 0.000 0.684 284 Q N 0.574 120.529 119.800 0.258 0.000 2.173 284 Q HA -0.259 4.081 4.340 0.001 0.000 0.208 284 Q C 1.943 178.085 176.000 0.236 0.000 0.989 284 Q CA 2.235 58.184 55.803 0.244 0.000 0.872 284 Q CB -0.377 28.455 28.738 0.158 0.000 0.909 284 Q HN 0.409 nan 8.270 nan 0.000 0.420 285 E N 0.585 120.895 120.200 0.183 0.000 2.031 285 E HA -0.222 4.128 4.350 0.001 0.000 0.193 285 E C 0.978 177.648 176.600 0.117 0.000 0.994 285 E CA 1.525 58.000 56.400 0.125 0.000 0.800 285 E CB 0.057 29.813 29.700 0.093 0.000 0.752 285 E HN 0.404 nan 8.360 nan 0.000 0.447 286 D N -0.239 120.241 120.400 0.133 0.000 2.144 286 D HA -0.129 4.511 4.640 0.001 0.000 0.200 286 D C 1.510 177.908 176.300 0.164 0.000 0.978 286 D CA 0.732 54.786 54.000 0.090 0.000 0.833 286 D CB -0.234 40.571 40.800 0.009 0.000 0.961 286 D HN 0.158 nan 8.370 nan 0.000 0.470 287 F N 1.634 121.626 119.950 0.070 0.000 2.075 287 F HA -0.152 4.375 4.527 0.001 0.000 0.297 287 F C 2.282 178.095 175.800 0.022 0.000 1.113 287 F CA 1.322 59.367 58.000 0.075 0.000 1.218 287 F CB -0.422 38.656 39.000 0.131 0.000 0.984 287 F HN -0.186 nan 8.300 nan 0.000 0.472 288 E N 0.753 120.987 120.200 0.057 0.000 2.097 288 E HA -0.275 4.075 4.350 0.001 0.000 0.196 288 E C 2.263 178.789 176.600 -0.123 0.000 1.000 288 E CA 1.930 58.282 56.400 -0.080 0.000 0.804 288 E CB -0.452 29.255 29.700 0.012 0.000 0.740 288 E HN 0.437 nan 8.360 nan 0.000 0.454 289 K N -0.107 120.257 120.400 -0.060 0.000 2.057 289 K HA -0.134 4.186 4.320 0.001 0.000 0.207 289 K C 2.200 178.724 176.600 -0.127 0.000 1.049 289 K CA 1.682 57.927 56.287 -0.070 0.000 0.931 289 K CB -0.254 32.228 32.500 -0.030 0.000 0.714 289 K HN 0.215 nan 8.250 nan 0.000 0.440 290 I N 1.132 121.613 120.570 -0.148 0.000 2.179 290 I HA -0.297 3.874 4.170 0.001 0.000 0.242 290 I C 2.188 178.045 176.117 -0.433 0.000 1.088 290 I CA 1.089 62.261 61.300 -0.213 0.000 1.357 290 I CB -0.204 37.724 38.000 -0.120 0.000 1.051 290 I HN 0.193 nan 8.210 nan 0.000 0.409 291 L N 0.319 121.216 121.223 -0.543 0.000 2.131 291 L HA -0.190 4.151 4.340 0.001 0.000 0.210 291 L C 2.554 179.189 176.870 -0.392 0.000 1.092 291 L CA 1.896 56.362 54.840 -0.622 0.000 0.759 291 L CB -0.920 40.784 42.059 -0.592 0.000 0.903 291 L HN 0.459 nan 8.230 nan 0.000 0.435 292 T N -3.399 110.996 114.554 -0.265 0.000 3.081 292 T HA 0.324 4.675 4.350 0.001 0.000 0.250 292 T C 0.901 175.515 174.700 -0.144 0.000 1.100 292 T CA 0.245 62.244 62.100 -0.168 0.000 1.038 292 T CB 0.014 68.814 68.868 -0.113 0.000 0.962 292 T HN 0.202 nan 8.240 nan 0.000 0.516 293 A N 0.000 122.717 122.820 -0.171 0.000 2.254 293 A HA 0.000 4.320 4.320 0.001 0.000 0.244 293 A CA 0.000 51.965 52.037 -0.119 0.000 0.836 293 A CB 0.000 18.935 19.000 -0.109 0.000 0.831 293 A HN 0.000 nan 8.150 nan 0.000 0.486