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 1yz6_1_A DATA FIRST_RESID 5 DATA SEQUENCE AREYPEEGEF VVATVKRIHN YGAFLELDEY PGKEAFMHIS EVASTWVRNI DATA SEQUENCE RDYLKEGQKV VAKVIRVDPR KGHIDLSLRR VTQQQRKAKL QEFKRAQKAE DATA SEQUENCE NLLKLAAEKL GKDFETAWRE VWVPLEEEWG EVYAAFEDAA KDGIDVLKGH DATA SEQUENCE VPDEWLPVLK EIIDNYVEVP TVTIDAEFEI TVPKPNGVEI IKEALIRARD DATA SEQUENCE RANKEKDVEV KFTYLGAPRY RIDITAPDYY KAEEVLESIA EEILRVIKEA DATA SEQUENCE GGEATLLRKE K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.636 177.584 0.086 0.000 1.274 5 A CA 0.000 52.090 52.037 0.088 0.000 0.836 5 A CB 0.000 19.056 19.000 0.093 0.000 0.831 6 R N 0.980 121.544 120.500 0.107 0.000 2.738 6 R HA 0.343 4.683 4.340 -0.001 0.000 0.275 6 R C 0.999 177.365 176.300 0.110 0.000 1.121 6 R CA 0.450 56.609 56.100 0.099 0.000 1.207 6 R CB -0.175 30.191 30.300 0.111 0.000 1.141 6 R HN 0.764 nan 8.270 nan 0.000 0.571 7 E N 0.319 120.536 120.200 0.028 0.000 2.007 7 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 7 E C 0.051 176.577 176.600 -0.125 0.000 0.999 7 E CA 1.605 57.926 56.400 -0.131 0.000 0.811 7 E CB -0.173 29.311 29.700 -0.359 0.000 0.762 7 E HN 0.396 nan 8.360 nan 0.000 0.450 8 Y N 0.282 120.663 120.300 0.134 0.000 2.403 8 Y HA 0.267 4.817 4.550 -0.001 0.000 0.323 8 Y C -1.858 173.960 175.900 -0.136 0.000 1.226 8 Y CA -2.997 55.072 58.100 -0.051 0.000 1.235 8 Y CB 0.191 38.613 38.460 -0.063 0.000 1.248 8 Y HN -0.073 nan 8.280 nan 0.000 0.489 9 P HA -0.066 nan 4.420 nan 0.000 0.273 9 P C -0.889 176.415 177.300 0.006 0.000 1.252 9 P CA -0.116 62.830 63.100 -0.256 0.000 0.809 9 P CB 0.511 31.993 31.700 -0.364 0.000 1.017 10 E N -0.114 120.115 120.200 0.047 0.000 2.222 10 E HA 0.152 4.501 4.350 -0.001 0.000 0.272 10 E C -0.526 176.082 176.600 0.012 0.000 0.982 10 E CA -0.677 55.756 56.400 0.055 0.000 0.842 10 E CB 0.565 30.316 29.700 0.086 0.000 1.144 10 E HN 0.163 nan 8.360 nan 0.000 0.397 11 E N 2.088 122.293 120.200 0.008 0.000 2.311 11 E HA 0.133 4.483 4.350 -0.001 0.000 0.247 11 E C 0.372 176.958 176.600 -0.023 0.000 1.215 11 E CA 1.366 57.756 56.400 -0.017 0.000 0.957 11 E CB -0.545 29.150 29.700 -0.009 0.000 1.020 11 E HN 0.707 nan 8.360 nan 0.000 0.461 12 G N 3.859 112.623 108.800 -0.060 0.000 2.296 12 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.188 12 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.188 12 G C 0.057 174.886 174.900 -0.118 0.000 1.000 12 G CA -0.138 44.908 45.100 -0.090 0.000 0.672 12 G HN 0.511 nan 8.290 nan 0.000 0.483 13 E N -0.135 120.042 120.200 -0.038 0.000 2.459 13 E HA 0.319 4.669 4.350 -0.001 0.000 0.264 13 E C -0.544 176.021 176.600 -0.059 0.000 1.055 13 E CA 0.164 56.592 56.400 0.048 0.000 0.957 13 E CB 0.337 30.095 29.700 0.096 0.000 0.952 13 E HN 0.193 nan 8.360 nan 0.000 0.448 14 F N 1.632 121.607 119.950 0.042 0.000 2.410 14 F HA 0.232 4.759 4.527 -0.001 0.000 0.349 14 F C 0.281 176.107 175.800 0.042 0.000 1.117 14 F CA -0.480 57.536 58.000 0.028 0.000 1.104 14 F CB 0.915 39.931 39.000 0.026 0.000 1.122 14 F HN 0.062 nan 8.300 nan 0.000 0.483 15 V N 3.039 123.029 119.914 0.126 0.000 3.158 15 V HA 0.638 4.757 4.120 -0.001 0.000 0.315 15 V C -0.658 175.463 176.094 0.045 0.000 1.148 15 V CA -1.084 61.281 62.300 0.109 0.000 1.042 15 V CB 2.216 34.086 31.823 0.079 0.000 1.101 15 V HN 0.341 nan 8.190 nan 0.000 0.448 16 V N 0.922 120.838 119.914 0.002 0.000 2.448 16 V HA 0.902 5.021 4.120 -0.001 0.000 0.295 16 V C 0.032 176.085 176.094 -0.068 0.000 1.025 16 V CA -0.257 61.972 62.300 -0.118 0.000 0.859 16 V CB 1.181 32.776 31.823 -0.380 0.000 0.988 16 V HN 1.157 nan 8.190 nan 0.000 0.431 17 A N 2.937 125.720 122.820 -0.061 0.000 2.486 17 A HA 0.797 5.117 4.320 -0.001 0.000 0.300 17 A C -0.290 177.284 177.584 -0.017 0.000 1.048 17 A CA -0.571 51.456 52.037 -0.017 0.000 0.696 17 A CB 1.756 20.759 19.000 0.005 0.000 1.278 17 A HN 0.650 nan 8.150 nan 0.000 0.405 18 T N 1.572 116.130 114.554 0.007 0.000 2.817 18 T HA 0.356 4.705 4.350 -0.001 0.000 0.293 18 T C 0.265 174.982 174.700 0.028 0.000 0.964 18 T CA -0.164 61.944 62.100 0.013 0.000 1.085 18 T CB 0.951 69.834 68.868 0.024 0.000 0.921 18 T HN 0.503 nan 8.240 nan 0.000 0.502 19 V N 6.161 126.088 119.914 0.022 0.000 2.416 19 V HA 0.000 4.120 4.120 -0.001 0.000 0.260 19 V C 1.635 177.751 176.094 0.037 0.000 1.018 19 V CA 0.309 62.627 62.300 0.031 0.000 1.120 19 V CB -0.295 31.539 31.823 0.019 0.000 1.081 19 V HN 0.747 nan 8.190 nan 0.000 0.474 20 K N 4.101 124.539 120.400 0.063 0.000 1.965 20 K HA 0.111 4.431 4.320 -0.001 0.000 0.214 20 K C 0.848 177.463 176.600 0.024 0.000 1.042 20 K CA 1.304 57.624 56.287 0.055 0.000 0.950 20 K CB 0.119 32.673 32.500 0.090 0.000 0.733 20 K HN 0.489 nan 8.250 nan 0.000 0.441 21 R N -0.018 120.510 120.500 0.047 0.000 2.686 21 R HA 0.497 4.836 4.340 -0.001 0.000 0.283 21 R C -0.550 175.715 176.300 -0.058 0.000 0.978 21 R CA -0.489 55.572 56.100 -0.066 0.000 0.897 21 R CB 2.030 32.226 30.300 -0.174 0.000 1.192 21 R HN 0.229 nan 8.270 nan 0.000 0.457 22 I N -1.239 119.197 120.570 -0.222 0.000 2.722 22 I HA 0.612 4.781 4.170 -0.001 0.000 0.295 22 I C -0.914 175.038 176.117 -0.275 0.000 1.161 22 I CA -0.665 60.540 61.300 -0.159 0.000 1.032 22 I CB 2.477 40.454 38.000 -0.039 0.000 1.244 22 I HN 0.790 nan 8.210 nan 0.000 0.421 23 H N 1.956 120.956 119.070 -0.117 0.000 2.932 23 H HA 0.277 4.832 4.556 -0.001 0.000 0.307 23 H C 0.219 175.357 175.328 -0.316 0.000 1.391 23 H CA -0.560 55.361 56.048 -0.211 0.000 1.130 23 H CB 0.795 30.423 29.762 -0.223 0.000 1.836 23 H HN 0.745 nan 8.280 nan 0.000 0.522 24 N N 0.984 119.657 118.700 -0.045 0.000 2.090 24 N HA -0.435 4.305 4.740 -0.001 0.000 0.156 24 N C 1.363 176.888 175.510 0.025 0.000 0.679 24 N CA 3.459 56.502 53.050 -0.011 0.000 0.868 24 N CB -0.917 37.603 38.487 0.055 0.000 0.926 24 N HN 0.663 nan 8.380 nan 0.000 1.155 25 Y N -2.908 117.504 120.300 0.186 0.000 2.497 25 Y HA 0.615 5.165 4.550 -0.001 0.000 0.265 25 Y C 1.276 177.387 175.900 0.351 0.000 1.111 25 Y CA -0.082 58.168 58.100 0.251 0.000 1.288 25 Y CB -0.141 38.483 38.460 0.274 0.000 1.082 25 Y HN 0.324 nan 8.280 nan 0.000 0.536 26 G N -0.059 108.845 108.800 0.174 0.000 2.435 26 G HA2 0.601 4.560 3.960 -0.001 0.000 0.296 26 G HA3 0.601 4.560 3.960 -0.001 0.000 0.296 26 G C -1.924 173.131 174.900 0.257 0.000 1.240 26 G CA -0.516 44.767 45.100 0.305 0.000 0.872 26 G HN 0.594 nan 8.290 nan 0.000 0.480 27 A N -0.944 121.995 122.820 0.198 0.000 2.488 27 A HA 0.761 5.081 4.320 -0.001 0.000 0.298 27 A C -1.838 175.852 177.584 0.177 0.000 1.044 27 A CA -0.534 51.617 52.037 0.189 0.000 0.693 27 A CB 1.136 20.158 19.000 0.037 0.000 1.272 27 A HN 0.811 nan 8.150 nan 0.000 0.402 28 F N 1.831 121.918 119.950 0.230 0.000 2.404 28 F HA 0.657 5.183 4.527 -0.001 0.000 0.354 28 F C 0.034 175.893 175.800 0.100 0.000 1.122 28 F CA -0.314 57.817 58.000 0.218 0.000 1.080 28 F CB 1.427 40.517 39.000 0.151 0.000 1.131 28 F HN 0.394 nan 8.300 nan 0.000 0.471 29 L N 2.127 123.458 121.223 0.181 0.000 2.323 29 L HA 0.569 4.909 4.340 -0.001 0.000 0.265 29 L C -0.376 176.564 176.870 0.117 0.000 1.012 29 L CA -0.909 53.998 54.840 0.112 0.000 0.820 29 L CB 1.807 43.894 42.059 0.046 0.000 1.334 29 L HN 0.424 nan 8.230 nan 0.000 0.427 30 E N 1.783 122.039 120.200 0.093 0.000 2.158 30 E HA 0.377 4.727 4.350 -0.001 0.000 0.271 30 E C -1.282 175.371 176.600 0.089 0.000 0.911 30 E CA -0.722 55.737 56.400 0.099 0.000 0.767 30 E CB 1.468 31.222 29.700 0.089 0.000 1.120 30 E HN 0.500 nan 8.360 nan 0.000 0.405 31 L N 4.957 126.248 121.223 0.114 0.000 2.530 31 L HA 0.048 4.387 4.340 -0.001 0.000 0.273 31 L C 1.056 178.023 176.870 0.162 0.000 1.141 31 L CA -0.100 54.826 54.840 0.145 0.000 0.905 31 L CB 0.156 42.336 42.059 0.201 0.000 1.202 31 L HN 0.504 nan 8.230 nan 0.000 0.473 32 D N 2.025 122.487 120.400 0.104 0.000 2.384 32 D HA -0.122 4.518 4.640 -0.001 0.000 0.222 32 D C 0.972 177.355 176.300 0.138 0.000 0.976 32 D CA 1.253 55.311 54.000 0.096 0.000 0.915 32 D CB 0.429 41.250 40.800 0.035 0.000 0.896 32 D HN 0.661 nan 8.370 nan 0.000 0.523 33 E N -0.728 119.583 120.200 0.185 0.000 2.624 33 E HA 0.057 4.406 4.350 -0.001 0.000 0.210 33 E C -0.698 175.808 176.600 -0.156 0.000 0.997 33 E CA -0.175 56.277 56.400 0.087 0.000 0.999 33 E CB 0.615 30.385 29.700 0.117 0.000 1.040 33 E HN 0.148 nan 8.360 nan 0.000 0.469 34 Y N -0.205 120.133 120.300 0.063 0.000 2.497 34 Y HA 0.248 4.798 4.550 -0.001 0.000 0.333 34 Y C -2.499 173.408 175.900 0.012 0.000 1.046 34 Y CA -2.775 55.347 58.100 0.037 0.000 1.160 34 Y CB 0.712 39.202 38.460 0.049 0.000 1.123 34 Y HN -0.030 nan 8.280 nan 0.000 0.638 35 P HA -0.179 nan 4.420 nan 0.000 0.238 35 P C 1.088 178.414 177.300 0.043 0.000 1.066 35 P CA 2.681 65.791 63.100 0.017 0.000 0.836 35 P CB -0.047 31.621 31.700 -0.052 0.000 0.743 36 G N 2.632 111.467 108.800 0.059 0.000 2.498 36 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.229 36 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.229 36 G C 0.019 174.984 174.900 0.108 0.000 1.156 36 G CA 0.016 45.157 45.100 0.067 0.000 0.680 36 G HN 0.525 nan 8.290 nan 0.000 0.512 37 K N 2.031 122.515 120.400 0.140 0.000 2.484 37 K HA 0.452 4.772 4.320 -0.001 0.000 0.280 37 K C 0.414 177.127 176.600 0.188 0.000 1.013 37 K CA 0.581 56.993 56.287 0.208 0.000 1.029 37 K CB 0.872 33.526 32.500 0.257 0.000 0.902 37 K HN 0.714 nan 8.250 nan 0.000 0.481 38 E N 1.651 121.965 120.200 0.190 0.000 2.199 38 E HA 0.627 4.977 4.350 -0.001 0.000 0.269 38 E C -1.246 175.449 176.600 0.158 0.000 0.899 38 E CA -0.971 55.531 56.400 0.169 0.000 0.772 38 E CB 1.417 31.225 29.700 0.180 0.000 1.155 38 E HN 0.559 nan 8.360 nan 0.000 0.408 39 A N 3.452 126.347 122.820 0.125 0.000 2.350 39 A HA 0.690 5.010 4.320 -0.001 0.000 0.318 39 A C -1.594 176.030 177.584 0.067 0.000 1.132 39 A CA -0.690 51.392 52.037 0.076 0.000 0.811 39 A CB 0.966 19.978 19.000 0.020 0.000 1.313 39 A HN 0.605 nan 8.150 nan 0.000 0.454 40 F N 0.650 120.470 119.950 -0.217 0.000 2.508 40 F HA 0.718 5.245 4.527 -0.001 0.000 0.325 40 F C -0.418 175.233 175.800 -0.249 0.000 1.090 40 F CA -1.319 56.430 58.000 -0.418 0.000 0.945 40 F CB 1.913 40.569 39.000 -0.574 0.000 1.156 40 F HN 0.551 nan 8.300 nan 0.000 0.463 41 M N 6.906 125.894 119.600 -1.020 0.000 2.142 41 M HA 0.282 4.762 4.480 -0.001 0.000 0.299 41 M C -0.936 174.649 176.300 -1.191 0.000 0.960 41 M CA -0.420 54.367 55.300 -0.856 0.000 0.920 41 M CB 0.926 33.293 32.600 -0.390 0.000 1.541 41 M HN 0.891 nan 8.290 nan 0.000 0.429 42 H N 3.387 121.801 119.070 -1.093 0.000 2.711 42 H HA 0.103 4.658 4.556 -0.001 0.000 0.381 42 H C 0.510 175.669 175.328 -0.283 0.000 1.535 42 H CA 0.193 55.882 56.048 -0.598 0.000 1.470 42 H CB 1.022 30.633 29.762 -0.253 0.000 1.551 42 H HN 0.918 nan 8.280 nan 0.000 0.613 43 I N 0.684 120.938 120.570 -0.525 0.000 2.716 43 I HA -0.133 4.036 4.170 -0.001 0.000 0.259 43 I C 1.663 177.489 176.117 -0.485 0.000 1.172 43 I CA 0.629 61.675 61.300 -0.423 0.000 1.478 43 I CB -0.039 37.786 38.000 -0.292 0.000 1.104 43 I HN 0.406 nan 8.210 nan 0.000 0.439 44 S N 0.910 116.145 115.700 -0.776 0.000 2.653 44 S HA -0.029 4.441 4.470 -0.001 0.000 0.233 44 S C 1.091 175.596 174.600 -0.158 0.000 0.970 44 S CA 0.714 58.723 58.200 -0.319 0.000 0.947 44 S CB -0.269 62.888 63.200 -0.070 0.000 0.771 44 S HN 0.460 nan 8.310 nan 0.000 0.538 45 E N -0.644 119.438 120.200 -0.196 0.000 2.641 45 E HA 0.164 4.513 4.350 -0.001 0.000 0.224 45 E C 1.379 177.874 176.600 -0.175 0.000 0.951 45 E CA 0.146 56.457 56.400 -0.148 0.000 1.102 45 E CB 0.305 29.923 29.700 -0.138 0.000 1.091 45 E HN 0.289 nan 8.360 nan 0.000 0.507 46 V N 0.756 120.523 119.914 -0.245 0.000 2.453 46 V HA 0.062 4.181 4.120 -0.001 0.000 0.247 46 V C 1.150 177.070 176.094 -0.289 0.000 1.048 46 V CA 1.579 63.708 62.300 -0.285 0.000 1.049 46 V CB -0.203 31.363 31.823 -0.428 0.000 0.672 46 V HN 0.208 nan 8.190 nan 0.000 0.457 47 A N -0.494 122.139 122.820 -0.311 0.000 2.569 47 A HA 0.608 4.927 4.320 -0.001 0.000 0.290 47 A C 0.513 178.034 177.584 -0.105 0.000 1.136 47 A CA 0.283 52.208 52.037 -0.187 0.000 0.710 47 A CB 1.211 20.042 19.000 -0.281 0.000 1.303 47 A HN 0.267 nan 8.150 nan 0.000 0.413 48 S N -0.402 115.274 115.700 -0.039 0.000 2.763 48 S HA 0.422 4.892 4.470 -0.001 0.000 0.237 48 S C 0.075 174.671 174.600 -0.008 0.000 0.966 48 S CA 0.395 58.585 58.200 -0.016 0.000 1.017 48 S CB -0.560 62.643 63.200 0.005 0.000 0.780 48 S HN 0.787 nan 8.310 nan 0.000 0.476 49 T N 2.753 117.283 114.554 -0.040 0.000 3.097 49 T HA 0.297 4.647 4.350 -0.001 0.000 0.332 49 T C -0.665 173.973 174.700 -0.103 0.000 1.269 49 T CA -0.940 61.142 62.100 -0.029 0.000 1.076 49 T CB 0.832 69.651 68.868 -0.081 0.000 1.209 49 T HN 0.558 nan 8.240 nan 0.000 0.474 50 W N 4.006 125.270 121.300 -0.061 0.000 2.343 50 W HA 0.413 5.073 4.660 -0.001 0.000 0.337 50 W C -0.927 175.541 176.519 -0.084 0.000 1.320 50 W CA -0.582 56.713 57.345 -0.084 0.000 1.290 50 W CB -0.645 28.782 29.460 -0.054 0.000 1.206 50 W HN 0.339 nan 8.180 nan 0.000 0.565 51 V N 6.109 125.827 119.914 -0.327 0.000 2.834 51 V HA 0.097 4.216 4.120 -0.001 0.000 0.301 51 V C 1.298 177.112 176.094 -0.466 0.000 1.066 51 V CA -0.397 61.617 62.300 -0.477 0.000 1.052 51 V CB 1.145 32.737 31.823 -0.385 0.000 1.021 51 V HN 0.710 nan 8.190 nan 0.000 0.480 52 R N 2.159 122.401 120.500 -0.430 0.000 2.074 52 R HA 0.170 4.509 4.340 -0.001 0.000 0.218 52 R C 0.068 176.359 176.300 -0.015 0.000 1.137 52 R CA 0.910 56.887 56.100 -0.206 0.000 0.998 52 R CB 0.071 30.256 30.300 -0.192 0.000 0.895 52 R HN 0.828 nan 8.270 nan 0.000 0.442 53 N N -0.016 118.676 118.700 -0.013 0.000 2.461 53 N HA 0.207 4.947 4.740 -0.001 0.000 0.284 53 N C 0.221 175.760 175.510 0.048 0.000 1.049 53 N CA -0.258 52.809 53.050 0.028 0.000 0.889 53 N CB 1.645 40.153 38.487 0.035 0.000 1.365 53 N HN 0.108 nan 8.380 nan 0.000 0.499 54 I N -1.128 119.452 120.570 0.015 0.000 2.530 54 I HA -0.178 3.992 4.170 -0.001 0.000 0.257 54 I C 1.935 178.113 176.117 0.102 0.000 1.179 54 I CA 0.718 62.023 61.300 0.009 0.000 1.440 54 I CB -0.117 37.865 38.000 -0.029 0.000 1.087 54 I HN 0.267 nan 8.210 nan 0.000 0.440 55 R N 1.787 122.330 120.500 0.073 0.000 2.119 55 R HA -0.181 4.159 4.340 -0.001 0.000 0.246 55 R C 1.586 177.929 176.300 0.071 0.000 1.146 55 R CA 1.805 57.940 56.100 0.058 0.000 0.962 55 R CB -1.070 29.249 30.300 0.032 0.000 0.863 55 R HN 0.504 nan 8.270 nan 0.000 0.442 56 D N -0.650 119.808 120.400 0.096 0.000 2.389 56 D HA -0.151 4.489 4.640 -0.001 0.000 0.221 56 D C 1.054 177.268 176.300 -0.143 0.000 0.974 56 D CA 1.097 55.089 54.000 -0.013 0.000 0.923 56 D CB 0.014 40.794 40.800 -0.033 0.000 0.892 56 D HN 0.335 nan 8.370 nan 0.000 0.518 57 Y N -0.499 119.770 120.300 -0.053 0.000 2.697 57 Y HA 0.263 4.813 4.550 -0.001 0.000 0.268 57 Y C 1.207 177.082 175.900 -0.041 0.000 1.092 57 Y CA -0.197 57.872 58.100 -0.051 0.000 1.304 57 Y CB 0.189 38.612 38.460 -0.062 0.000 1.446 57 Y HN -0.235 nan 8.280 nan 0.000 0.491 58 L N 1.176 122.489 121.223 0.150 0.000 2.375 58 L HA 0.518 4.858 4.340 -0.001 0.000 0.268 58 L C -0.471 176.419 176.870 0.034 0.000 1.058 58 L CA -0.785 54.094 54.840 0.065 0.000 0.803 58 L CB 1.682 43.766 42.059 0.041 0.000 1.212 58 L HN -0.020 nan 8.230 nan 0.000 0.451 59 K N 0.995 121.406 120.400 0.018 0.000 2.550 59 K HA 0.190 4.509 4.320 -0.001 0.000 0.252 59 K C -1.103 175.500 176.600 0.004 0.000 0.943 59 K CA -0.706 55.586 56.287 0.007 0.000 0.806 59 K CB 1.699 34.201 32.500 0.003 0.000 1.289 59 K HN 0.483 nan 8.250 nan 0.000 0.435 60 E N 1.733 121.932 120.200 -0.001 0.000 2.900 60 E HA -0.080 4.270 4.350 -0.001 0.000 0.259 60 E C 0.904 177.506 176.600 0.005 0.000 0.918 60 E CA 1.708 58.107 56.400 -0.002 0.000 0.960 60 E CB 0.175 29.870 29.700 -0.008 0.000 0.908 60 E HN 0.938 nan 8.360 nan 0.000 0.511 61 G N 2.735 111.541 108.800 0.009 0.000 2.234 61 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.260 61 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.260 61 G C 0.420 175.327 174.900 0.013 0.000 0.987 61 G CA 0.537 45.645 45.100 0.013 0.000 0.625 61 G HN 0.560 nan 8.290 nan 0.000 0.532 62 Q N 0.973 120.778 119.800 0.010 0.000 2.349 62 Q HA 0.336 4.675 4.340 -0.001 0.000 0.287 62 Q C 0.335 176.336 176.000 0.002 0.000 1.044 62 Q CA 0.498 56.305 55.803 0.007 0.000 0.918 62 Q CB 0.290 29.032 28.738 0.007 0.000 1.242 62 Q HN 0.483 nan 8.270 nan 0.000 0.405 63 K N 1.455 121.851 120.400 -0.006 0.000 2.095 63 K HA 0.640 4.959 4.320 -0.001 0.000 0.252 63 K C -1.095 175.485 176.600 -0.035 0.000 0.977 63 K CA -0.725 55.544 56.287 -0.030 0.000 0.900 63 K CB 1.695 34.167 32.500 -0.045 0.000 1.060 63 K HN 0.360 nan 8.250 nan 0.000 0.449 64 V N 0.968 120.849 119.914 -0.055 0.000 3.167 64 V HA 0.159 4.278 4.120 -0.001 0.000 0.293 64 V C -1.584 174.483 176.094 -0.045 0.000 1.379 64 V CA -1.024 61.255 62.300 -0.036 0.000 1.019 64 V CB 2.248 34.062 31.823 -0.015 0.000 1.115 64 V HN 0.490 nan 8.190 nan 0.000 0.442 65 V N 3.312 123.219 119.914 -0.011 0.000 2.357 65 V HA 0.950 5.070 4.120 -0.001 0.000 0.284 65 V C 0.107 176.234 176.094 0.055 0.000 1.018 65 V CA 0.496 62.810 62.300 0.024 0.000 0.841 65 V CB 0.947 32.805 31.823 0.059 0.000 0.991 65 V HN 1.346 nan 8.190 nan 0.000 0.437 66 A N 5.963 128.797 122.820 0.025 0.000 2.387 66 A HA 0.806 5.126 4.320 -0.001 0.000 0.298 66 A C -0.707 176.803 177.584 -0.123 0.000 1.165 66 A CA -1.002 51.017 52.037 -0.029 0.000 0.814 66 A CB 1.620 20.580 19.000 -0.066 0.000 1.357 66 A HN 0.817 nan 8.150 nan 0.000 0.443 67 K N 0.768 121.024 120.400 -0.240 0.000 2.265 67 K HA 0.499 4.819 4.320 -0.001 0.000 0.267 67 K C -1.175 175.259 176.600 -0.278 0.000 0.994 67 K CA -0.469 55.549 56.287 -0.447 0.000 0.860 67 K CB 1.200 33.341 32.500 -0.599 0.000 1.099 67 K HN 0.377 nan 8.250 nan 0.000 0.448 68 V N 7.694 127.462 119.914 -0.243 0.000 2.415 68 V HA -0.068 4.052 4.120 -0.001 0.000 0.252 68 V C 1.527 177.529 176.094 -0.153 0.000 1.043 68 V CA 0.549 62.752 62.300 -0.163 0.000 1.149 68 V CB -0.778 30.969 31.823 -0.128 0.000 1.143 68 V HN 0.837 nan 8.190 nan 0.000 0.478 69 I N 2.962 123.448 120.570 -0.139 0.000 2.142 69 I HA -0.042 4.127 4.170 -0.001 0.000 0.240 69 I C 1.419 177.487 176.117 -0.082 0.000 1.078 69 I CA 1.297 62.530 61.300 -0.111 0.000 1.343 69 I CB -0.049 37.893 38.000 -0.098 0.000 1.046 69 I HN 0.479 nan 8.210 nan 0.000 0.405 70 R N 0.315 120.771 120.500 -0.074 0.000 2.668 70 R HA 0.648 4.988 4.340 -0.001 0.000 0.272 70 R C -2.058 174.207 176.300 -0.059 0.000 1.019 70 R CA -0.340 55.726 56.100 -0.057 0.000 0.894 70 R CB 2.876 33.150 30.300 -0.044 0.000 1.228 70 R HN -0.085 nan 8.270 nan 0.000 0.460 71 V N 2.716 122.594 119.914 -0.060 0.000 2.969 71 V HA 0.410 4.530 4.120 -0.001 0.000 0.304 71 V C -1.885 174.149 176.094 -0.099 0.000 1.192 71 V CA -0.613 61.637 62.300 -0.083 0.000 0.962 71 V CB 2.264 34.030 31.823 -0.095 0.000 1.045 71 V HN 0.832 nan 8.190 nan 0.000 0.428 72 D N 5.981 126.290 120.400 -0.151 0.000 2.473 72 D HA 0.471 5.111 4.640 -0.001 0.000 0.253 72 D C -2.230 173.880 176.300 -0.316 0.000 1.233 72 D CA -1.528 52.367 54.000 -0.175 0.000 0.908 72 D CB 3.006 43.714 40.800 -0.153 0.000 1.170 72 D HN 0.260 nan 8.370 nan 0.000 0.558 73 P HA -0.030 nan 4.420 nan 0.000 0.215 73 P C 1.433 178.662 177.300 -0.118 0.000 1.157 73 P CA 0.526 63.441 63.100 -0.309 0.000 0.859 73 P CB 0.390 32.166 31.700 0.127 0.000 0.786 74 R N 0.234 120.692 120.500 -0.070 0.000 2.185 74 R HA -0.174 4.165 4.340 -0.001 0.000 0.247 74 R C 1.537 177.779 176.300 -0.097 0.000 1.159 74 R CA 1.637 57.710 56.100 -0.045 0.000 0.988 74 R CB -0.062 30.205 30.300 -0.054 0.000 0.871 74 R HN 0.207 nan 8.270 nan 0.000 0.458 75 K N -2.733 117.535 120.400 -0.220 0.000 2.399 75 K HA 0.176 4.496 4.320 -0.001 0.000 0.196 75 K C 0.775 177.209 176.600 -0.276 0.000 1.117 75 K CA 0.592 56.671 56.287 -0.346 0.000 0.965 75 K CB 1.101 33.188 32.500 -0.688 0.000 0.983 75 K HN 0.280 nan 8.250 nan 0.000 0.531 76 G N 2.234 110.841 108.800 -0.321 0.000 2.130 76 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.216 76 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.216 76 G C -0.608 174.280 174.900 -0.020 0.000 0.999 76 G CA -0.265 44.679 45.100 -0.259 0.000 0.686 76 G HN 0.460 nan 8.290 nan 0.000 0.515 77 H N -0.661 118.247 119.070 -0.269 0.000 2.467 77 H HA 0.610 5.165 4.556 -0.001 0.000 0.326 77 H C 0.044 175.267 175.328 -0.175 0.000 1.094 77 H CA -0.680 55.283 56.048 -0.142 0.000 1.253 77 H CB 1.399 31.109 29.762 -0.085 0.000 1.439 77 H HN 0.195 nan 8.280 nan 0.000 0.479 78 I N 3.797 124.374 120.570 0.012 0.000 2.439 78 I HA 0.099 4.268 4.170 -0.001 0.000 0.283 78 I C -0.599 175.508 176.117 -0.016 0.000 1.023 78 I CA -0.636 60.642 61.300 -0.036 0.000 1.100 78 I CB 1.656 39.630 38.000 -0.043 0.000 1.238 78 I HN 0.531 nan 8.210 nan 0.000 0.445 79 D N 8.025 128.405 120.400 -0.033 0.000 2.249 79 D HA 0.498 5.138 4.640 -0.001 0.000 0.246 79 D C -0.316 175.915 176.300 -0.115 0.000 1.114 79 D CA -0.092 53.873 54.000 -0.059 0.000 0.854 79 D CB 2.349 43.128 40.800 -0.035 0.000 1.132 79 D HN 0.284 nan 8.370 nan 0.000 0.461 80 L N 0.896 122.016 121.223 -0.172 0.000 2.319 80 L HA 0.476 4.816 4.340 -0.001 0.000 0.267 80 L C 0.273 177.033 176.870 -0.183 0.000 1.011 80 L CA -0.740 54.000 54.840 -0.167 0.000 0.818 80 L CB 2.020 43.991 42.059 -0.146 0.000 1.316 80 L HN 0.260 nan 8.230 nan 0.000 0.432 81 S N 0.270 115.877 115.700 -0.155 0.000 2.536 81 S HA 0.491 4.961 4.470 -0.001 0.000 0.287 81 S C -0.173 174.365 174.600 -0.104 0.000 1.101 81 S CA -0.479 57.640 58.200 -0.135 0.000 0.950 81 S CB 1.871 64.995 63.200 -0.126 0.000 1.056 81 S HN 0.523 nan 8.310 nan 0.000 0.481 82 L N 4.707 125.879 121.223 -0.086 0.000 2.467 82 L HA 0.507 4.847 4.340 -0.001 0.000 0.213 82 L C 2.215 179.075 176.870 -0.018 0.000 1.053 82 L CA 0.876 55.691 54.840 -0.043 0.000 0.847 82 L CB -0.545 41.487 42.059 -0.044 0.000 1.075 82 L HN 0.748 nan 8.230 nan 0.000 0.479 83 R N 0.084 120.561 120.500 -0.038 0.000 2.205 83 R HA -0.173 4.167 4.340 -0.001 0.000 0.221 83 R C 0.953 177.259 176.300 0.010 0.000 1.101 83 R CA 1.375 57.465 56.100 -0.016 0.000 0.869 83 R CB -0.581 29.701 30.300 -0.030 0.000 0.815 83 R HN 0.110 nan 8.270 nan 0.000 0.434 84 R N 1.442 121.942 120.500 -0.001 0.000 2.842 84 R HA -0.018 4.322 4.340 -0.001 0.000 0.260 84 R C -1.407 174.952 176.300 0.098 0.000 1.495 84 R CA 0.307 56.425 56.100 0.030 0.000 1.024 84 R CB -0.276 30.021 30.300 -0.004 0.000 1.147 84 R HN 0.050 nan 8.270 nan 0.000 0.553 85 V N 2.967 122.961 119.914 0.134 0.000 2.841 85 V HA 0.003 4.122 4.120 -0.001 0.000 0.258 85 V C -0.304 175.863 176.094 0.122 0.000 0.973 85 V CA -0.632 61.798 62.300 0.216 0.000 0.921 85 V CB 1.737 33.668 31.823 0.180 0.000 1.053 85 V HN 0.532 nan 8.190 nan 0.000 0.498 86 T N 2.344 116.958 114.554 0.099 0.000 2.856 86 T HA 0.265 4.614 4.350 -0.001 0.000 0.292 86 T C 1.314 176.024 174.700 0.015 0.000 0.980 86 T CA 0.037 62.164 62.100 0.045 0.000 1.091 86 T CB 1.407 70.294 68.868 0.033 0.000 0.936 86 T HN 0.749 nan 8.240 nan 0.000 0.503 87 Q N 1.631 121.437 119.800 0.011 0.000 2.226 87 Q HA -0.323 4.017 4.340 -0.001 0.000 0.220 87 Q C 2.162 178.149 176.000 -0.022 0.000 1.037 87 Q CA 2.494 58.296 55.803 -0.001 0.000 0.940 87 Q CB -0.176 28.561 28.738 -0.002 0.000 1.037 87 Q HN 0.648 nan 8.270 nan 0.000 0.420 88 Q N 0.298 120.077 119.800 -0.034 0.000 1.993 88 Q HA -0.230 4.110 4.340 -0.001 0.000 0.202 88 Q C 2.053 177.982 176.000 -0.120 0.000 0.984 88 Q CA 1.701 57.468 55.803 -0.061 0.000 0.837 88 Q CB -0.112 28.592 28.738 -0.056 0.000 0.902 88 Q HN 0.528 nan 8.270 nan 0.000 0.423 89 Q N 0.596 120.300 119.800 -0.160 0.000 2.065 89 Q HA -0.271 4.069 4.340 -0.001 0.000 0.213 89 Q C 2.266 178.072 176.000 -0.324 0.000 1.012 89 Q CA 2.114 57.691 55.803 -0.376 0.000 0.876 89 Q CB -0.698 27.912 28.738 -0.213 0.000 0.954 89 Q HN 0.400 nan 8.270 nan 0.000 0.413 90 R N 1.100 121.537 120.500 -0.106 0.000 2.147 90 R HA -0.170 4.170 4.340 -0.001 0.000 0.225 90 R C 2.294 178.572 176.300 -0.037 0.000 1.120 90 R CA 2.025 58.110 56.100 -0.026 0.000 0.891 90 R CB -0.156 30.153 30.300 0.015 0.000 0.822 90 R HN 0.155 nan 8.270 nan 0.000 0.433 91 K N -0.028 120.356 120.400 -0.027 0.000 2.228 91 K HA -0.198 4.122 4.320 -0.001 0.000 0.205 91 K C 2.036 178.621 176.600 -0.025 0.000 1.045 91 K CA 1.342 57.622 56.287 -0.012 0.000 0.931 91 K CB -0.241 32.253 32.500 -0.010 0.000 0.727 91 K HN 0.383 nan 8.250 nan 0.000 0.458 92 A N 1.756 124.533 122.820 -0.071 0.000 1.917 92 A HA -0.269 4.050 4.320 -0.001 0.000 0.219 92 A C 2.101 179.656 177.584 -0.048 0.000 1.182 92 A CA 2.091 54.077 52.037 -0.086 0.000 0.633 92 A CB -0.298 18.596 19.000 -0.177 0.000 0.819 92 A HN 0.183 nan 8.150 nan 0.000 0.448 93 K N -0.437 119.939 120.400 -0.040 0.000 2.078 93 K HA 0.191 4.510 4.320 -0.001 0.000 0.203 93 K C 1.804 178.460 176.600 0.094 0.000 1.043 93 K CA 0.920 57.230 56.287 0.039 0.000 0.960 93 K CB -0.671 31.870 32.500 0.068 0.000 0.761 93 K HN 0.300 nan 8.250 nan 0.000 0.448 94 L N 1.065 122.332 121.223 0.074 0.000 2.151 94 L HA -0.354 3.986 4.340 -0.001 0.000 0.215 94 L C 2.468 179.433 176.870 0.158 0.000 1.084 94 L CA 1.742 56.656 54.840 0.123 0.000 0.764 94 L CB -0.252 41.852 42.059 0.074 0.000 0.891 94 L HN 0.513 nan 8.230 nan 0.000 0.435 95 Q N -0.195 119.655 119.800 0.084 0.000 1.890 95 Q HA -0.306 4.034 4.340 -0.001 0.000 0.208 95 Q C 2.050 178.081 176.000 0.052 0.000 0.982 95 Q CA 1.999 57.831 55.803 0.049 0.000 0.856 95 Q CB -0.302 28.447 28.738 0.019 0.000 0.915 95 Q HN 0.449 nan 8.270 nan 0.000 0.427 96 E N -0.501 119.733 120.200 0.057 0.000 2.253 96 E HA -0.259 4.090 4.350 -0.001 0.000 0.202 96 E C 1.658 178.311 176.600 0.089 0.000 1.014 96 E CA 1.244 57.676 56.400 0.053 0.000 0.823 96 E CB -0.188 29.554 29.700 0.070 0.000 0.736 96 E HN 0.346 nan 8.360 nan 0.000 0.478 97 F N 1.584 121.534 119.950 -0.000 0.000 2.025 97 F HA -0.112 4.415 4.527 -0.001 0.000 0.291 97 F C 2.203 177.990 175.800 -0.023 0.000 1.150 97 F CA 1.395 59.403 58.000 0.013 0.000 1.166 97 F CB -0.513 38.504 39.000 0.029 0.000 0.995 97 F HN -0.212 nan 8.300 nan 0.000 0.474 98 K N 0.745 121.060 120.400 -0.141 0.000 2.207 98 K HA -0.235 4.085 4.320 -0.001 0.000 0.208 98 K C 2.199 178.608 176.600 -0.318 0.000 1.046 98 K CA 1.406 57.539 56.287 -0.256 0.000 0.929 98 K CB -0.317 32.147 32.500 -0.060 0.000 0.720 98 K HN 0.332 nan 8.250 nan 0.000 0.463 99 R N -0.409 119.935 120.500 -0.259 0.000 2.070 99 R HA -0.057 4.282 4.340 -0.001 0.000 0.227 99 R C 2.301 178.341 176.300 -0.432 0.000 1.147 99 R CA 1.350 57.230 56.100 -0.367 0.000 0.924 99 R CB -0.927 29.257 30.300 -0.193 0.000 0.827 99 R HN 0.208 nan 8.270 nan 0.000 0.431 100 A N 1.205 123.884 122.820 -0.236 0.000 2.070 100 A HA -0.231 4.089 4.320 -0.001 0.000 0.220 100 A C 2.172 179.695 177.584 -0.101 0.000 1.159 100 A CA 1.578 53.547 52.037 -0.113 0.000 0.656 100 A CB -0.394 18.638 19.000 0.053 0.000 0.800 100 A HN 0.336 nan 8.150 nan 0.000 0.453 101 Q N 0.341 119.949 119.800 -0.321 0.000 2.014 101 Q HA -0.206 4.133 4.340 -0.001 0.000 0.207 101 Q C 1.986 177.841 176.000 -0.241 0.000 0.993 101 Q CA 2.481 58.049 55.803 -0.393 0.000 0.850 101 Q CB -0.252 28.113 28.738 -0.622 0.000 0.916 101 Q HN 0.667 nan 8.270 nan 0.000 0.417 102 K N -0.574 119.648 120.400 -0.297 0.000 2.057 102 K HA -0.081 4.239 4.320 -0.001 0.000 0.207 102 K C 2.041 178.589 176.600 -0.086 0.000 1.049 102 K CA 1.001 57.156 56.287 -0.221 0.000 0.931 102 K CB -0.317 31.975 32.500 -0.347 0.000 0.714 102 K HN 0.309 nan 8.250 nan 0.000 0.440 103 A N 1.553 124.297 122.820 -0.126 0.000 2.084 103 A HA -0.264 4.056 4.320 -0.001 0.000 0.221 103 A C 2.006 179.689 177.584 0.164 0.000 1.161 103 A CA 1.799 53.827 52.037 -0.016 0.000 0.653 103 A CB -0.414 18.404 19.000 -0.304 0.000 0.802 103 A HN 0.461 nan 8.150 nan 0.000 0.457 104 E N -0.186 120.104 120.200 0.150 0.000 2.014 104 E HA -0.165 4.184 4.350 -0.001 0.000 0.190 104 E C 1.630 178.206 176.600 -0.040 0.000 0.980 104 E CA 0.923 57.307 56.400 -0.025 0.000 0.807 104 E CB -0.190 29.421 29.700 -0.150 0.000 0.770 104 E HN 0.540 nan 8.360 nan 0.000 0.451 105 N N 0.523 119.192 118.700 -0.052 0.000 2.405 105 N HA -0.170 4.569 4.740 -0.001 0.000 0.189 105 N C 1.337 176.792 175.510 -0.091 0.000 1.021 105 N CA 0.766 53.769 53.050 -0.079 0.000 0.891 105 N CB -0.007 38.427 38.487 -0.089 0.000 0.955 105 N HN 0.213 nan 8.380 nan 0.000 0.443 106 L N -0.723 120.502 121.223 0.002 0.000 2.202 106 L HA 0.115 4.455 4.340 -0.001 0.000 0.205 106 L C 1.899 178.796 176.870 0.046 0.000 1.083 106 L CA 0.688 55.545 54.840 0.028 0.000 0.790 106 L CB -1.077 41.130 42.059 0.246 0.000 0.942 106 L HN 0.222 nan 8.230 nan 0.000 0.452 107 L N 0.166 121.460 121.223 0.118 0.000 2.072 107 L HA -0.113 4.226 4.340 -0.001 0.000 0.205 107 L C 2.467 179.315 176.870 -0.037 0.000 1.079 107 L CA 1.689 56.553 54.840 0.041 0.000 0.752 107 L CB -0.461 41.597 42.059 -0.001 0.000 0.906 107 L HN 0.103 nan 8.230 nan 0.000 0.436 108 K N -0.977 119.354 120.400 -0.114 0.000 2.097 108 K HA -0.149 4.170 4.320 -0.001 0.000 0.206 108 K C 1.841 178.358 176.600 -0.139 0.000 1.049 108 K CA 1.233 57.363 56.287 -0.263 0.000 0.933 108 K CB -0.342 31.956 32.500 -0.337 0.000 0.717 108 K HN 0.175 nan 8.250 nan 0.000 0.442 109 L N 0.502 121.668 121.223 -0.094 0.000 2.549 109 L HA -0.019 4.321 4.340 -0.001 0.000 0.229 109 L C 1.752 178.626 176.870 0.007 0.000 1.158 109 L CA 0.999 55.795 54.840 -0.073 0.000 0.842 109 L CB -0.302 41.647 42.059 -0.183 0.000 0.952 109 L HN 0.062 nan 8.230 nan 0.000 0.452 110 A N -1.413 121.444 122.820 0.062 0.000 2.044 110 A HA 0.309 4.629 4.320 -0.001 0.000 0.213 110 A C 2.291 180.058 177.584 0.306 0.000 1.169 110 A CA 0.766 52.929 52.037 0.210 0.000 0.724 110 A CB -0.437 18.728 19.000 0.274 0.000 0.840 110 A HN 0.389 nan 8.150 nan 0.000 0.463 111 A N -0.077 122.892 122.820 0.248 0.000 2.072 111 A HA 0.037 4.357 4.320 -0.001 0.000 0.216 111 A C 1.745 179.438 177.584 0.180 0.000 1.156 111 A CA 1.149 53.344 52.037 0.263 0.000 0.701 111 A CB -0.251 18.939 19.000 0.316 0.000 0.816 111 A HN 0.565 nan 8.150 nan 0.000 0.458 112 E N -0.650 119.637 120.200 0.145 0.000 2.158 112 E HA -0.126 4.224 4.350 -0.001 0.000 0.191 112 E C 1.799 178.446 176.600 0.077 0.000 0.982 112 E CA 1.087 57.558 56.400 0.117 0.000 0.823 112 E CB 0.024 29.782 29.700 0.098 0.000 0.766 112 E HN 0.387 nan 8.360 nan 0.000 0.468 113 K N 0.385 120.826 120.400 0.069 0.000 2.284 113 K HA 0.072 4.391 4.320 -0.001 0.000 0.198 113 K C 1.562 178.171 176.600 0.015 0.000 1.048 113 K CA 0.202 56.516 56.287 0.045 0.000 0.987 113 K CB 0.216 32.747 32.500 0.051 0.000 0.800 113 K HN 0.022 nan 8.250 nan 0.000 0.486 114 L N -0.011 121.213 121.223 0.002 0.000 2.509 114 L HA 0.213 4.553 4.340 -0.001 0.000 0.222 114 L C 0.121 176.946 176.870 -0.075 0.000 1.123 114 L CA 1.322 56.103 54.840 -0.097 0.000 0.856 114 L CB -0.937 40.958 42.059 -0.273 0.000 0.985 114 L HN 0.469 nan 8.230 nan 0.000 0.456 115 G N 1.853 110.653 108.800 -0.000 0.000 2.333 115 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.296 115 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.296 115 G C 0.142 175.055 174.900 0.022 0.000 1.059 115 G CA 0.409 45.521 45.100 0.021 0.000 1.050 115 G HN 0.318 nan 8.290 nan 0.000 0.508 116 K N -0.506 119.936 120.400 0.070 0.000 2.208 116 K HA 0.532 4.851 4.320 -0.001 0.000 0.241 116 K C -0.329 176.388 176.600 0.196 0.000 1.087 116 K CA -0.986 55.357 56.287 0.095 0.000 0.883 116 K CB 0.868 33.405 32.500 0.063 0.000 1.360 116 K HN 0.165 nan 8.250 nan 0.000 0.496 117 D N 0.015 120.538 120.400 0.204 0.000 2.225 117 D HA 0.154 4.794 4.640 -0.001 0.000 0.249 117 D C 0.901 177.461 176.300 0.434 0.000 1.052 117 D CA -0.237 53.904 54.000 0.236 0.000 0.909 117 D CB 0.680 41.558 40.800 0.129 0.000 1.186 117 D HN 0.082 nan 8.370 nan 0.000 0.431 118 F N 1.328 121.347 119.950 0.115 0.000 2.069 118 F HA -0.146 4.381 4.527 -0.001 0.000 0.298 118 F C 2.406 178.319 175.800 0.187 0.000 1.113 118 F CA 1.070 59.162 58.000 0.153 0.000 1.214 118 F CB -0.838 38.179 39.000 0.029 0.000 0.978 118 F HN 0.567 nan 8.300 nan 0.000 0.474 119 E N 0.262 120.634 120.200 0.285 0.000 2.051 119 E HA -0.220 4.130 4.350 -0.001 0.000 0.192 119 E C 1.810 178.558 176.600 0.246 0.000 0.991 119 E CA 1.989 58.498 56.400 0.180 0.000 0.799 119 E CB -0.308 29.431 29.700 0.065 0.000 0.748 119 E HN 0.422 nan 8.360 nan 0.000 0.449 120 T N -2.452 112.242 114.554 0.233 0.000 3.228 120 T HA 0.183 4.533 4.350 -0.001 0.000 0.261 120 T C 1.088 175.989 174.700 0.335 0.000 1.171 120 T CA 0.706 62.946 62.100 0.233 0.000 1.056 120 T CB 0.336 69.310 68.868 0.178 0.000 0.938 120 T HN 0.267 nan 8.240 nan 0.000 0.539 121 A N 0.021 123.085 122.820 0.408 0.000 1.971 121 A HA 0.295 4.615 4.320 -0.001 0.000 0.200 121 A C 1.766 179.551 177.584 0.335 0.000 1.658 121 A CA -0.109 52.226 52.037 0.497 0.000 0.962 121 A CB -1.034 18.316 19.000 0.584 0.000 1.053 121 A HN 0.544 nan 8.150 nan 0.000 0.533 122 W N 2.907 124.285 121.300 0.130 0.000 2.436 122 W HA -0.179 4.481 4.660 -0.000 0.000 0.261 122 W C 1.901 178.500 176.519 0.134 0.000 1.222 122 W CA 1.952 59.353 57.345 0.094 0.000 1.191 122 W CB 0.013 29.465 29.460 -0.013 0.000 1.132 122 W HN 0.616 nan 8.180 nan 0.000 0.596 123 R N -0.636 120.083 120.500 0.364 0.000 2.282 123 R HA 0.099 4.439 4.340 -0.001 0.000 0.195 123 R C 1.540 177.960 176.300 0.200 0.000 0.909 123 R CA 0.675 56.935 56.100 0.267 0.000 1.039 123 R CB -0.646 29.784 30.300 0.216 0.000 1.015 123 R HN 0.092 nan 8.270 nan 0.000 0.513 124 E N 1.084 121.406 120.200 0.202 0.000 2.476 124 E HA 0.012 4.361 4.350 -0.001 0.000 0.199 124 E C 1.078 177.707 176.600 0.047 0.000 1.021 124 E CA 0.308 56.812 56.400 0.173 0.000 0.907 124 E CB 0.869 30.754 29.700 0.309 0.000 0.974 124 E HN 0.324 nan 8.360 nan 0.000 0.489 125 V N -3.478 116.416 119.914 -0.034 0.000 4.178 125 V HA 0.085 4.205 4.120 -0.001 0.000 0.173 125 V C 1.804 177.837 176.094 -0.101 0.000 1.265 125 V CA -0.151 62.057 62.300 -0.152 0.000 1.269 125 V CB -0.884 30.678 31.823 -0.435 0.000 1.466 125 V HN 0.343 nan 8.190 nan 0.000 0.573 126 W N 1.501 122.603 121.300 -0.331 0.000 2.285 126 W HA -0.215 4.445 4.660 -0.000 0.000 0.290 126 W C 1.851 178.224 176.519 -0.244 0.000 1.217 126 W CA 3.072 60.147 57.345 -0.450 0.000 1.207 126 W CB -0.184 28.708 29.460 -0.948 0.000 1.136 126 W HN 0.285 nan 8.180 nan 0.000 0.546 127 V N 0.566 120.526 119.914 0.077 0.000 2.403 127 V HA -0.108 4.011 4.120 -0.001 0.000 0.239 127 V C -0.631 175.474 176.094 0.017 0.000 1.041 127 V CA 1.426 63.781 62.300 0.090 0.000 1.051 127 V CB -1.903 30.020 31.823 0.166 0.000 0.704 127 V HN -0.181 nan 8.190 nan 0.000 0.472 128 P HA -0.160 nan 4.420 nan 0.000 0.216 128 P C 1.812 179.149 177.300 0.062 0.000 1.150 128 P CA 1.635 64.762 63.100 0.045 0.000 0.843 128 P CB 0.000 31.735 31.700 0.058 0.000 0.787 129 L N -0.695 120.525 121.223 -0.005 0.000 1.993 129 L HA -0.094 4.246 4.340 -0.001 0.000 0.206 129 L C 2.335 179.179 176.870 -0.044 0.000 1.074 129 L CA 1.285 56.137 54.840 0.019 0.000 0.746 129 L CB -1.216 40.705 42.059 -0.230 0.000 0.896 129 L HN -0.044 nan 8.230 nan 0.000 0.435 130 E N 0.062 120.086 120.200 -0.293 0.000 2.526 130 E HA -0.191 4.159 4.350 -0.001 0.000 0.205 130 E C 1.281 177.835 176.600 -0.076 0.000 1.104 130 E CA 0.517 56.750 56.400 -0.278 0.000 0.899 130 E CB 0.296 29.727 29.700 -0.449 0.000 0.838 130 E HN 0.464 nan 8.360 nan 0.000 0.564 131 E N -0.640 119.555 120.200 -0.009 0.000 2.444 131 E HA -0.055 4.295 4.350 -0.001 0.000 0.203 131 E C 1.584 178.201 176.600 0.028 0.000 0.847 131 E CA 0.140 56.551 56.400 0.019 0.000 1.142 131 E CB 0.023 29.737 29.700 0.024 0.000 1.125 131 E HN 0.088 nan 8.360 nan 0.000 0.521 132 E N 0.407 120.646 120.200 0.064 0.000 2.046 132 E HA -0.134 4.216 4.350 -0.001 0.000 0.190 132 E C 1.557 178.093 176.600 -0.105 0.000 0.982 132 E CA 1.439 57.834 56.400 -0.008 0.000 0.800 132 E CB -0.050 29.689 29.700 0.065 0.000 0.756 132 E HN 0.138 nan 8.360 nan 0.000 0.449 133 W N -1.154 120.109 121.300 -0.061 0.000 2.560 133 W HA 0.337 4.996 4.660 -0.001 0.000 0.303 133 W C 1.757 178.226 176.519 -0.084 0.000 1.151 133 W CA 1.227 58.523 57.345 -0.081 0.000 1.426 133 W CB -0.277 29.108 29.460 -0.125 0.000 1.135 133 W HN 0.298 nan 8.180 nan 0.000 0.522 134 G N -0.934 107.950 108.800 0.139 0.000 2.545 134 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.195 134 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.195 134 G C -0.114 174.777 174.900 -0.016 0.000 1.009 134 G CA -0.027 45.101 45.100 0.047 0.000 0.703 134 G HN 0.217 nan 8.290 nan 0.000 0.479 135 E N -0.138 120.037 120.200 -0.042 0.000 2.321 135 E HA 0.580 4.930 4.350 -0.001 0.000 0.278 135 E C 0.869 177.232 176.600 -0.395 0.000 0.902 135 E CA -0.392 55.892 56.400 -0.193 0.000 0.758 135 E CB 2.094 31.726 29.700 -0.114 0.000 1.213 135 E HN 0.048 nan 8.360 nan 0.000 0.426 136 V N 3.861 123.368 119.914 -0.679 0.000 2.283 136 V HA -0.196 3.924 4.120 -0.001 0.000 0.243 136 V C 1.770 177.266 176.094 -0.997 0.000 1.039 136 V CA 1.672 63.349 62.300 -1.038 0.000 1.016 136 V CB -0.730 30.110 31.823 -1.638 0.000 0.650 136 V HN 0.779 nan 8.190 nan 0.000 0.449 137 Y N 1.623 121.404 120.300 -0.865 0.000 2.069 137 Y HA -0.354 4.196 4.550 -0.000 0.000 0.278 137 Y C 2.495 178.138 175.900 -0.427 0.000 1.175 137 Y CA 1.696 59.439 58.100 -0.594 0.000 1.134 137 Y CB -0.912 37.340 38.460 -0.347 0.000 0.965 137 Y HN 0.159 nan 8.280 nan 0.000 0.498 138 A N 0.125 122.749 122.820 -0.326 0.000 1.892 138 A HA -0.246 4.073 4.320 -0.001 0.000 0.218 138 A C 2.489 179.695 177.584 -0.629 0.000 1.188 138 A CA 2.603 54.436 52.037 -0.340 0.000 0.631 138 A CB -1.614 17.297 19.000 -0.148 0.000 0.822 138 A HN 0.619 nan 8.150 nan 0.000 0.447 139 A N -1.257 120.960 122.820 -1.005 0.000 1.902 139 A HA -0.064 4.255 4.320 -0.001 0.000 0.217 139 A C 2.127 179.244 177.584 -0.778 0.000 1.181 139 A CA 1.435 52.419 52.037 -1.756 0.000 0.623 139 A CB -0.800 16.985 19.000 -2.024 0.000 0.818 139 A HN 0.587 nan 8.150 nan 0.000 0.443 140 F N -0.022 119.489 119.950 -0.732 0.000 2.134 140 F HA -0.180 4.347 4.527 -0.001 0.000 0.299 140 F C 2.658 178.153 175.800 -0.509 0.000 1.097 140 F CA 1.092 58.773 58.000 -0.532 0.000 1.264 140 F CB -0.142 38.586 39.000 -0.454 0.000 1.001 140 F HN 0.346 nan 8.300 nan 0.000 0.479 141 E N 0.162 120.114 120.200 -0.415 0.000 2.017 141 E HA -0.277 4.073 4.350 -0.001 0.000 0.193 141 E C 1.811 178.262 176.600 -0.249 0.000 0.997 141 E CA 1.382 57.555 56.400 -0.379 0.000 0.804 141 E CB -0.425 29.022 29.700 -0.422 0.000 0.757 141 E HN 0.347 nan 8.360 nan 0.000 0.448 142 D N 0.473 120.709 120.400 -0.273 0.000 2.265 142 D HA -0.134 4.506 4.640 -0.001 0.000 0.208 142 D C 1.776 178.011 176.300 -0.108 0.000 0.977 142 D CA 0.984 54.901 54.000 -0.139 0.000 0.871 142 D CB 0.167 40.935 40.800 -0.054 0.000 0.925 142 D HN 0.112 nan 8.370 nan 0.000 0.485 143 A N 0.753 123.461 122.820 -0.186 0.000 1.929 143 A HA 0.104 4.423 4.320 -0.001 0.000 0.216 143 A C 2.392 179.914 177.584 -0.102 0.000 1.176 143 A CA 1.585 53.546 52.037 -0.126 0.000 0.628 143 A CB -0.576 18.317 19.000 -0.178 0.000 0.816 143 A HN 0.284 nan 8.150 nan 0.000 0.444 144 A N -0.488 122.256 122.820 -0.127 0.000 2.015 144 A HA -0.059 4.260 4.320 -0.001 0.000 0.219 144 A C 1.992 179.536 177.584 -0.066 0.000 1.163 144 A CA 1.876 53.854 52.037 -0.098 0.000 0.646 144 A CB -0.263 18.669 19.000 -0.114 0.000 0.806 144 A HN 0.577 nan 8.150 nan 0.000 0.448 145 K N -0.361 120.003 120.400 -0.059 0.000 2.079 145 K HA -0.039 4.281 4.320 -0.001 0.000 0.214 145 K C 1.078 177.673 176.600 -0.009 0.000 1.024 145 K CA 0.732 57.000 56.287 -0.031 0.000 0.948 145 K CB -0.170 32.316 32.500 -0.022 0.000 0.830 145 K HN 0.216 nan 8.250 nan 0.000 0.452 146 D N 0.573 120.976 120.400 0.006 0.000 2.389 146 D HA -0.025 4.615 4.640 -0.001 0.000 0.221 146 D C 0.372 176.681 176.300 0.015 0.000 0.974 146 D CA 1.360 55.372 54.000 0.021 0.000 0.923 146 D CB 0.040 40.864 40.800 0.040 0.000 0.892 146 D HN 0.567 nan 8.370 nan 0.000 0.518 147 G N 0.416 109.215 108.800 -0.001 0.000 2.742 147 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.686 147 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.686 147 G C 0.443 175.335 174.900 -0.014 0.000 1.220 147 G CA -0.424 44.673 45.100 -0.005 0.000 0.783 147 G HN 0.062 nan 8.290 nan 0.000 0.646 148 I N 1.025 121.580 120.570 -0.025 0.000 2.145 148 I HA -0.162 4.008 4.170 -0.001 0.000 0.244 148 I C 2.255 178.366 176.117 -0.010 0.000 1.075 148 I CA 2.831 64.110 61.300 -0.035 0.000 1.332 148 I CB -0.256 37.726 38.000 -0.031 0.000 1.033 148 I HN 0.705 nan 8.210 nan 0.000 0.410 149 D N -0.193 120.210 120.400 0.005 0.000 2.276 149 D HA -0.225 4.414 4.640 -0.001 0.000 0.200 149 D C 2.205 178.512 176.300 0.012 0.000 1.004 149 D CA 1.844 55.854 54.000 0.016 0.000 0.898 149 D CB -0.369 40.441 40.800 0.017 0.000 0.906 149 D HN 0.490 nan 8.370 nan 0.000 0.457 150 V N -1.672 118.251 119.914 0.015 0.000 2.982 150 V HA -0.169 3.950 4.120 -0.001 0.000 0.265 150 V C 1.676 177.757 176.094 -0.022 0.000 1.122 150 V CA 1.261 63.572 62.300 0.020 0.000 1.143 150 V CB -0.752 31.147 31.823 0.126 0.000 0.726 150 V HN 0.270 nan 8.190 nan 0.000 0.507 151 L N -0.949 120.279 121.223 0.008 0.000 2.556 151 L HA 0.291 4.631 4.340 -0.001 0.000 0.226 151 L C 1.396 178.322 176.870 0.093 0.000 1.089 151 L CA -0.058 54.806 54.840 0.040 0.000 0.864 151 L CB -0.108 41.975 42.059 0.040 0.000 1.067 151 L HN 0.186 nan 8.230 nan 0.000 0.477 152 K N 0.756 121.203 120.400 0.078 0.000 2.485 152 K HA 0.148 4.468 4.320 -0.001 0.000 0.277 152 K C 1.289 178.013 176.600 0.206 0.000 0.990 152 K CA 1.136 57.494 56.287 0.119 0.000 0.994 152 K CB 0.466 33.015 32.500 0.082 0.000 0.906 152 K HN 0.178 nan 8.250 nan 0.000 0.488 153 G N 2.711 111.621 108.800 0.183 0.000 2.435 153 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.245 153 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.245 153 G C 0.754 175.756 174.900 0.169 0.000 1.073 153 G CA 0.760 45.964 45.100 0.173 0.000 0.638 153 G HN 0.822 nan 8.290 nan 0.000 0.521 154 H N 0.156 119.264 119.070 0.064 0.000 2.448 154 H HA 0.461 5.017 4.556 -0.001 0.000 0.292 154 H C 1.412 176.783 175.328 0.073 0.000 1.035 154 H CA 1.514 57.602 56.048 0.067 0.000 1.349 154 H CB 0.177 29.994 29.762 0.093 0.000 1.425 154 H HN 1.077 nan 8.280 nan 0.000 0.539 155 V N -3.624 116.413 119.914 0.205 0.000 3.078 155 V HA 0.534 4.654 4.120 -0.001 0.000 0.311 155 V C -2.796 173.426 176.094 0.213 0.000 1.138 155 V CA -3.000 59.396 62.300 0.160 0.000 1.007 155 V CB 2.519 34.380 31.823 0.063 0.000 1.045 155 V HN -0.220 nan 8.190 nan 0.000 0.432 156 P HA 0.088 nan 4.420 nan 0.000 0.263 156 P C -0.226 177.232 177.300 0.262 0.000 1.168 156 P CA 0.574 63.853 63.100 0.299 0.000 0.759 156 P CB 0.331 32.276 31.700 0.410 0.000 0.782 157 D N 1.848 122.341 120.400 0.154 0.000 2.178 157 D HA -0.185 4.455 4.640 -0.001 0.000 0.201 157 D C 1.502 177.859 176.300 0.095 0.000 0.980 157 D CA 1.278 55.346 54.000 0.114 0.000 0.842 157 D CB -0.321 40.522 40.800 0.073 0.000 0.948 157 D HN 0.641 nan 8.370 nan 0.000 0.472 158 E N -1.053 119.179 120.200 0.053 0.000 2.516 158 E HA -0.139 4.211 4.350 -0.001 0.000 0.199 158 E C 1.330 177.875 176.600 -0.091 0.000 1.069 158 E CA 0.327 56.697 56.400 -0.050 0.000 0.876 158 E CB -0.315 29.301 29.700 -0.139 0.000 0.843 158 E HN 0.462 nan 8.360 nan 0.000 0.530 159 W N 1.044 122.354 121.300 0.016 0.000 2.720 159 W HA 0.169 4.829 4.660 -0.001 0.000 0.301 159 W C 1.942 178.449 176.519 -0.020 0.000 1.097 159 W CA 0.003 57.350 57.345 0.004 0.000 1.573 159 W CB -0.372 29.096 29.460 0.012 0.000 1.160 159 W HN -0.098 nan 8.180 nan 0.000 0.520 160 L N 0.333 121.720 121.223 0.274 0.000 2.241 160 L HA -0.375 3.965 4.340 -0.001 0.000 0.244 160 L C -0.486 176.429 176.870 0.074 0.000 1.128 160 L CA 2.208 57.120 54.840 0.119 0.000 0.849 160 L CB -2.805 39.306 42.059 0.086 0.000 0.965 160 L HN -0.040 nan 8.230 nan 0.000 0.444 161 P HA -0.268 nan 4.420 nan 0.000 0.219 161 P C 1.889 179.210 177.300 0.034 0.000 1.158 161 P CA 2.172 65.292 63.100 0.033 0.000 0.895 161 P CB -0.089 31.625 31.700 0.022 0.000 0.792 162 V N -1.118 118.832 119.914 0.061 0.000 2.307 162 V HA -0.213 3.907 4.120 -0.001 0.000 0.245 162 V C 2.172 178.294 176.094 0.045 0.000 1.045 162 V CA 1.590 63.930 62.300 0.067 0.000 1.024 162 V CB -1.111 30.779 31.823 0.111 0.000 0.651 162 V HN -0.034 nan 8.190 nan 0.000 0.449 163 L N 0.083 121.328 121.223 0.037 0.000 1.956 163 L HA -0.251 4.088 4.340 -0.001 0.000 0.216 163 L C 2.613 179.416 176.870 -0.112 0.000 1.073 163 L CA 2.506 57.285 54.840 -0.102 0.000 0.762 163 L CB -0.947 41.006 42.059 -0.177 0.000 0.889 163 L HN 0.328 nan 8.230 nan 0.000 0.433 164 K N 0.529 120.884 120.400 -0.075 0.000 2.049 164 K HA -0.319 4.000 4.320 -0.001 0.000 0.219 164 K C 1.905 178.482 176.600 -0.038 0.000 1.056 164 K CA 2.250 58.500 56.287 -0.062 0.000 0.946 164 K CB -0.330 32.152 32.500 -0.030 0.000 0.723 164 K HN 0.237 nan 8.250 nan 0.000 0.453 165 E N 0.343 120.537 120.200 -0.010 0.000 2.026 165 E HA -0.235 4.115 4.350 -0.001 0.000 0.206 165 E C 1.824 178.449 176.600 0.043 0.000 1.028 165 E CA 2.614 59.023 56.400 0.015 0.000 0.845 165 E CB -0.424 29.294 29.700 0.031 0.000 0.772 165 E HN 0.457 nan 8.360 nan 0.000 0.462 166 I N 0.561 121.165 120.570 0.057 0.000 2.069 166 I HA -0.325 3.845 4.170 -0.001 0.000 0.237 166 I C 2.328 178.535 176.117 0.150 0.000 1.053 166 I CA 1.139 62.523 61.300 0.140 0.000 1.311 166 I CB -0.740 37.267 38.000 0.011 0.000 1.030 166 I HN 0.210 nan 8.210 nan 0.000 0.398 167 I N 1.259 121.813 120.570 -0.026 0.000 2.109 167 I HA -0.405 3.765 4.170 -0.001 0.000 0.233 167 I C 2.395 178.516 176.117 0.006 0.000 1.005 167 I CA 2.112 63.376 61.300 -0.060 0.000 1.294 167 I CB -1.579 36.320 38.000 -0.167 0.000 1.005 167 I HN 0.378 nan 8.210 nan 0.000 0.392 168 D N 0.572 120.957 120.400 -0.025 0.000 2.200 168 D HA -0.241 4.399 4.640 -0.001 0.000 0.192 168 D C 1.934 178.207 176.300 -0.045 0.000 1.008 168 D CA 1.480 55.461 54.000 -0.032 0.000 0.872 168 D CB -0.522 40.257 40.800 -0.034 0.000 0.923 168 D HN 0.432 nan 8.370 nan 0.000 0.447 169 N N -0.630 118.040 118.700 -0.051 0.000 2.171 169 N HA -0.108 4.631 4.740 -0.001 0.000 0.184 169 N C 1.721 176.996 175.510 -0.390 0.000 1.021 169 N CA 0.841 53.754 53.050 -0.229 0.000 0.854 169 N CB 0.037 38.335 38.487 -0.314 0.000 0.994 169 N HN 0.301 nan 8.380 nan 0.000 0.426 170 Y N -0.050 120.250 120.300 -0.000 0.000 2.441 170 Y HA 0.181 4.731 4.550 -0.001 0.000 0.288 170 Y C 1.574 177.495 175.900 0.035 0.000 1.118 170 Y CA -0.140 57.973 58.100 0.022 0.000 1.215 170 Y CB -0.651 37.831 38.460 0.037 0.000 1.118 170 Y HN -0.250 nan 8.280 nan 0.000 0.547 171 V N 1.202 121.210 119.914 0.157 0.000 3.950 171 V HA 0.018 4.138 4.120 -0.001 0.000 0.265 171 V C 0.166 176.280 176.094 0.034 0.000 0.909 171 V CA -0.146 62.209 62.300 0.091 0.000 0.910 171 V CB 1.082 32.906 31.823 0.002 0.000 1.213 171 V HN 0.472 nan 8.190 nan 0.000 0.409 172 E N -0.609 119.591 120.200 0.001 0.000 2.336 172 E HA 0.494 4.843 4.350 -0.001 0.000 0.267 172 E C -1.270 175.312 176.600 -0.030 0.000 0.906 172 E CA -0.784 55.609 56.400 -0.011 0.000 0.781 172 E CB 1.905 31.607 29.700 0.002 0.000 1.261 172 E HN 0.454 nan 8.360 nan 0.000 0.436 173 V N 3.213 123.109 119.914 -0.030 0.000 2.415 173 V HA 0.274 4.394 4.120 -0.001 0.000 0.267 173 V C -2.282 173.791 176.094 -0.036 0.000 1.042 173 V CA -1.205 61.074 62.300 -0.034 0.000 1.000 173 V CB 0.142 31.945 31.823 -0.034 0.000 1.015 173 V HN 0.655 nan 8.190 nan 0.000 0.478 174 P HA 0.466 nan 4.420 nan 0.000 0.274 174 P C -0.793 176.476 177.300 -0.052 0.000 1.237 174 P CA -0.137 62.939 63.100 -0.041 0.000 0.793 174 P CB 0.844 32.521 31.700 -0.038 0.000 0.977 175 T N -2.527 111.990 114.554 -0.063 0.000 2.909 175 T HA 0.598 4.947 4.350 -0.001 0.000 0.299 175 T C 0.011 174.628 174.700 -0.138 0.000 1.073 175 T CA -0.841 61.200 62.100 -0.097 0.000 0.999 175 T CB 0.802 69.621 68.868 -0.081 0.000 1.098 175 T HN 0.267 nan 8.240 nan 0.000 0.477 176 V N -0.632 119.129 119.914 -0.255 0.000 3.295 176 V HA 0.952 5.071 4.120 -0.001 0.000 0.308 176 V C 0.198 176.128 176.094 -0.274 0.000 1.068 176 V CA -0.253 61.798 62.300 -0.414 0.000 1.062 176 V CB 1.105 32.259 31.823 -1.114 0.000 1.162 176 V HN 1.393 nan 8.190 nan 0.000 0.456 177 T N 1.564 115.998 114.554 -0.201 0.000 3.047 177 T HA 0.578 4.927 4.350 -0.001 0.000 0.340 177 T C -1.290 173.429 174.700 0.032 0.000 1.421 177 T CA -0.229 61.827 62.100 -0.073 0.000 1.090 177 T CB 1.143 69.986 68.868 -0.042 0.000 1.292 177 T HN 1.580 nan 8.240 nan 0.000 0.480 178 I N 1.447 122.031 120.570 0.023 0.000 2.686 178 I HA 0.787 4.957 4.170 -0.001 0.000 0.295 178 I C -1.337 174.788 176.117 0.014 0.000 1.114 178 I CA -1.056 60.276 61.300 0.054 0.000 1.038 178 I CB 2.486 40.538 38.000 0.088 0.000 1.238 178 I HN 0.597 nan 8.210 nan 0.000 0.420 179 D N 4.459 124.866 120.400 0.013 0.000 2.268 179 D HA 0.853 5.493 4.640 -0.001 0.000 0.249 179 D C -0.503 175.793 176.300 -0.006 0.000 1.008 179 D CA -0.680 53.319 54.000 -0.001 0.000 0.939 179 D CB 2.086 42.889 40.800 0.004 0.000 1.170 179 D HN 1.030 nan 8.370 nan 0.000 0.468 180 A N 0.528 123.344 122.820 -0.006 0.000 2.590 180 A HA 0.565 4.884 4.320 -0.001 0.000 0.296 180 A C -1.471 176.118 177.584 0.009 0.000 1.050 180 A CA -1.011 51.004 52.037 -0.037 0.000 0.697 180 A CB 1.268 20.221 19.000 -0.078 0.000 1.277 180 A HN 0.697 nan 8.150 nan 0.000 0.411 181 E N 0.776 120.956 120.200 -0.033 0.000 2.343 181 E HA 0.812 5.162 4.350 -0.001 0.000 0.270 181 E C -1.582 175.035 176.600 0.028 0.000 0.895 181 E CA -0.649 55.821 56.400 0.116 0.000 0.767 181 E CB 1.926 31.704 29.700 0.130 0.000 1.248 181 E HN 0.355 nan 8.360 nan 0.000 0.440 182 F N 0.272 120.342 119.950 0.199 0.000 2.541 182 F HA 0.345 4.872 4.527 -0.000 0.000 0.331 182 F C 0.342 176.262 175.800 0.200 0.000 1.057 182 F CA -0.928 57.179 58.000 0.178 0.000 0.975 182 F CB 1.882 40.989 39.000 0.178 0.000 1.246 182 F HN 0.407 nan 8.300 nan 0.000 0.484 183 E N 2.358 122.777 120.200 0.365 0.000 2.256 183 E HA 0.384 4.734 4.350 -0.001 0.000 0.243 183 E C -1.077 175.668 176.600 0.242 0.000 0.925 183 E CA -0.119 56.439 56.400 0.263 0.000 0.748 183 E CB 0.947 30.745 29.700 0.162 0.000 1.206 183 E HN 0.399 nan 8.360 nan 0.000 0.428 184 I N 1.945 122.670 120.570 0.259 0.000 2.339 184 I HA 0.234 4.404 4.170 -0.001 0.000 0.290 184 I C 0.094 176.269 176.117 0.097 0.000 0.994 184 I CA -0.211 61.148 61.300 0.098 0.000 1.191 184 I CB 1.934 39.857 38.000 -0.129 0.000 1.343 184 I HN 0.177 nan 8.210 nan 0.000 0.458 185 T N 5.771 120.356 114.554 0.052 0.000 2.881 185 T HA 0.571 4.921 4.350 -0.001 0.000 0.290 185 T C -0.967 173.736 174.700 0.006 0.000 1.000 185 T CA -0.367 61.760 62.100 0.045 0.000 0.978 185 T CB 1.636 70.540 68.868 0.060 0.000 0.997 185 T HN 0.191 nan 8.240 nan 0.000 0.443 186 V N 7.407 127.319 119.914 -0.004 0.000 2.398 186 V HA 0.366 4.486 4.120 -0.001 0.000 0.282 186 V C -2.421 173.668 176.094 -0.009 0.000 1.014 186 V CA -1.630 60.658 62.300 -0.020 0.000 0.838 186 V CB 1.735 33.529 31.823 -0.049 0.000 1.018 186 V HN 0.724 nan 8.190 nan 0.000 0.432 187 P HA 0.464 nan 4.420 nan 0.000 0.277 187 P C -0.679 176.617 177.300 -0.005 0.000 1.354 187 P CA -0.032 63.069 63.100 0.001 0.000 0.891 187 P CB 0.259 31.962 31.700 0.004 0.000 1.058 188 K N 3.996 124.393 120.400 -0.006 0.000 2.712 188 K HA 0.155 4.475 4.320 -0.001 0.000 0.274 188 K C -2.523 174.072 176.600 -0.009 0.000 1.025 188 K CA -1.138 55.143 56.287 -0.010 0.000 0.904 188 K CB 0.904 33.394 32.500 -0.017 0.000 1.392 188 K HN -0.039 nan 8.250 nan 0.000 0.392 189 P HA -0.142 nan 4.420 nan 0.000 0.227 189 P C -0.237 177.057 177.300 -0.010 0.000 1.145 189 P CA 1.113 64.209 63.100 -0.006 0.000 0.769 189 P CB 0.027 31.723 31.700 -0.005 0.000 0.769 190 N N -3.043 115.648 118.700 -0.016 0.000 2.387 190 N HA 0.079 4.819 4.740 -0.001 0.000 0.259 190 N C 1.282 176.772 175.510 -0.034 0.000 1.369 190 N CA 0.086 53.122 53.050 -0.023 0.000 0.867 190 N CB -0.611 37.861 38.487 -0.024 0.000 1.341 190 N HN -0.063 nan 8.380 nan 0.000 0.495 191 G N 1.444 110.226 108.800 -0.030 0.000 2.491 191 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.218 191 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.218 191 G C 1.322 176.185 174.900 -0.062 0.000 1.180 191 G CA 1.726 46.801 45.100 -0.042 0.000 0.774 191 G HN 0.130 nan 8.290 nan 0.000 0.562 192 V N 1.219 121.104 119.914 -0.048 0.000 2.220 192 V HA -0.294 3.825 4.120 -0.001 0.000 0.250 192 V C 2.728 178.770 176.094 -0.087 0.000 1.053 192 V CA 2.494 64.755 62.300 -0.065 0.000 1.019 192 V CB -0.787 31.012 31.823 -0.039 0.000 0.646 192 V HN 0.402 nan 8.190 nan 0.000 0.455 193 E N 0.086 120.248 120.200 -0.063 0.000 2.246 193 E HA -0.306 4.044 4.350 -0.001 0.000 0.232 193 E C 1.960 178.506 176.600 -0.091 0.000 1.087 193 E CA 2.651 59.012 56.400 -0.065 0.000 0.964 193 E CB -0.785 28.886 29.700 -0.048 0.000 0.827 193 E HN 0.730 nan 8.360 nan 0.000 0.476 194 I N 0.477 120.988 120.570 -0.098 0.000 2.193 194 I HA -0.195 3.975 4.170 -0.001 0.000 0.240 194 I C 2.695 178.703 176.117 -0.181 0.000 1.084 194 I CA 0.697 61.925 61.300 -0.121 0.000 1.365 194 I CB -0.446 37.490 38.000 -0.106 0.000 1.064 194 I HN -0.004 nan 8.210 nan 0.000 0.410 195 I N 1.278 121.723 120.570 -0.208 0.000 2.093 195 I HA -0.420 3.750 4.170 -0.001 0.000 0.239 195 I C 2.695 178.585 176.117 -0.378 0.000 1.026 195 I CA 1.937 63.035 61.300 -0.336 0.000 1.295 195 I CB -0.612 37.169 38.000 -0.365 0.000 1.007 195 I HN 0.251 nan 8.210 nan 0.000 0.401 196 K N 0.204 120.437 120.400 -0.278 0.000 1.987 196 K HA -0.270 4.049 4.320 -0.001 0.000 0.216 196 K C 2.151 178.622 176.600 -0.216 0.000 1.051 196 K CA 1.828 57.979 56.287 -0.226 0.000 0.942 196 K CB -0.428 31.997 32.500 -0.125 0.000 0.722 196 K HN 0.289 nan 8.250 nan 0.000 0.444 197 E N 1.072 121.174 120.200 -0.163 0.000 2.086 197 E HA -0.294 4.056 4.350 -0.001 0.000 0.205 197 E C 1.960 178.448 176.600 -0.186 0.000 1.027 197 E CA 1.920 58.236 56.400 -0.140 0.000 0.830 197 E CB -0.238 29.395 29.700 -0.111 0.000 0.751 197 E HN 0.316 nan 8.360 nan 0.000 0.456 198 A N 1.274 123.955 122.820 -0.231 0.000 1.884 198 A HA -0.225 4.094 4.320 -0.001 0.000 0.219 198 A C 2.572 179.937 177.584 -0.365 0.000 1.197 198 A CA 2.191 54.063 52.037 -0.275 0.000 0.637 198 A CB -0.964 17.851 19.000 -0.310 0.000 0.827 198 A HN 0.354 nan 8.150 nan 0.000 0.450 199 L N -0.878 120.030 121.223 -0.524 0.000 2.056 199 L HA -0.137 4.203 4.340 -0.001 0.000 0.207 199 L C 2.497 179.113 176.870 -0.423 0.000 1.078 199 L CA 1.260 55.625 54.840 -0.793 0.000 0.749 199 L CB -0.626 40.759 42.059 -1.123 0.000 0.901 199 L HN 0.368 nan 8.230 nan 0.000 0.433 200 I N -0.277 120.139 120.570 -0.256 0.000 2.361 200 I HA -0.274 3.896 4.170 -0.001 0.000 0.251 200 I C 2.849 178.915 176.117 -0.085 0.000 1.133 200 I CA 1.070 62.304 61.300 -0.111 0.000 1.413 200 I CB -0.379 37.571 38.000 -0.084 0.000 1.073 200 I HN 0.265 nan 8.210 nan 0.000 0.424 201 R N 1.672 122.101 120.500 -0.118 0.000 2.075 201 R HA -0.189 4.150 4.340 -0.001 0.000 0.230 201 R C 2.490 178.753 176.300 -0.061 0.000 1.140 201 R CA 1.888 57.938 56.100 -0.083 0.000 0.928 201 R CB -0.476 29.765 30.300 -0.097 0.000 0.834 201 R HN 0.274 nan 8.270 nan 0.000 0.429 202 A N 1.889 124.655 122.820 -0.090 0.000 1.903 202 A HA -0.260 4.059 4.320 -0.001 0.000 0.219 202 A C 2.278 179.889 177.584 0.046 0.000 1.191 202 A CA 1.741 53.756 52.037 -0.037 0.000 0.638 202 A CB -0.877 18.072 19.000 -0.085 0.000 0.823 202 A HN 0.486 nan 8.150 nan 0.000 0.451 203 R N 0.071 120.617 120.500 0.076 0.000 2.151 203 R HA -0.218 4.122 4.340 -0.001 0.000 0.220 203 R C 1.623 177.971 176.300 0.079 0.000 1.120 203 R CA 2.419 58.614 56.100 0.159 0.000 0.882 203 R CB -1.045 29.372 30.300 0.196 0.000 0.806 203 R HN 0.472 nan 8.270 nan 0.000 0.440 204 D N -0.212 120.217 120.400 0.048 0.000 2.276 204 D HA -0.233 4.406 4.640 -0.001 0.000 0.200 204 D C 2.006 178.320 176.300 0.022 0.000 1.004 204 D CA 1.591 55.608 54.000 0.028 0.000 0.898 204 D CB -0.249 40.558 40.800 0.012 0.000 0.906 204 D HN 0.327 nan 8.370 nan 0.000 0.457 205 R N -0.050 120.463 120.500 0.021 0.000 2.066 205 R HA -0.003 4.336 4.340 -0.001 0.000 0.232 205 R C 2.110 178.425 176.300 0.024 0.000 1.131 205 R CA 1.353 57.463 56.100 0.016 0.000 0.955 205 R CB -0.105 30.202 30.300 0.010 0.000 0.851 205 R HN 0.235 nan 8.270 nan 0.000 0.432 206 A N 0.797 123.640 122.820 0.038 0.000 1.874 206 A HA -0.114 4.205 4.320 -0.001 0.000 0.214 206 A C 1.675 179.275 177.584 0.027 0.000 1.189 206 A CA 1.380 53.440 52.037 0.038 0.000 0.615 206 A CB -0.587 18.446 19.000 0.055 0.000 0.830 206 A HN 0.364 nan 8.150 nan 0.000 0.443 207 N N 0.239 118.957 118.700 0.031 0.000 2.396 207 N HA -0.171 4.568 4.740 -0.001 0.000 0.191 207 N C 1.456 176.974 175.510 0.013 0.000 1.015 207 N CA 1.430 54.493 53.050 0.021 0.000 0.893 207 N CB -0.231 38.271 38.487 0.026 0.000 0.956 207 N HN 0.588 nan 8.380 nan 0.000 0.445 208 K N 0.365 120.772 120.400 0.012 0.000 2.103 208 K HA -0.074 4.246 4.320 -0.001 0.000 0.204 208 K C 0.590 177.192 176.600 0.004 0.000 1.052 208 K CA 0.374 56.665 56.287 0.007 0.000 0.945 208 K CB 0.009 32.513 32.500 0.006 0.000 0.722 208 K HN 0.323 nan 8.250 nan 0.000 0.443 209 E N 3.158 123.361 120.200 0.005 0.000 1.954 209 E HA -0.068 4.282 4.350 -0.001 0.000 0.272 209 E C -0.808 175.791 176.600 -0.002 0.000 1.170 209 E CA -0.079 56.322 56.400 0.002 0.000 1.101 209 E CB -0.133 29.570 29.700 0.005 0.000 1.076 209 E HN -0.057 nan 8.360 nan 0.000 0.449 210 K N 3.250 123.648 120.400 -0.004 0.000 2.472 210 K HA -0.193 4.127 4.320 -0.001 0.000 0.269 210 K C -0.273 176.320 176.600 -0.011 0.000 1.056 210 K CA 1.077 57.359 56.287 -0.007 0.000 1.158 210 K CB 0.151 32.646 32.500 -0.008 0.000 0.821 210 K HN 0.616 nan 8.250 nan 0.000 0.486 211 D N 0.225 120.617 120.400 -0.014 0.000 3.131 211 D HA -0.119 4.521 4.640 -0.001 0.000 0.209 211 D C -1.115 175.172 176.300 -0.022 0.000 1.028 211 D CA 0.434 54.422 54.000 -0.020 0.000 0.957 211 D CB -0.788 40.000 40.800 -0.021 0.000 1.059 211 D HN 0.180 nan 8.370 nan 0.000 0.448 212 V N 0.364 120.268 119.914 -0.016 0.000 2.962 212 V HA 0.709 4.829 4.120 -0.001 0.000 0.313 212 V C -0.456 175.631 176.094 -0.013 0.000 1.099 212 V CA -0.591 61.699 62.300 -0.016 0.000 0.971 212 V CB 2.817 34.636 31.823 -0.006 0.000 1.028 212 V HN -0.057 nan 8.190 nan 0.000 0.430 213 E N 1.787 121.977 120.200 -0.017 0.000 2.311 213 E HA 0.503 4.852 4.350 -0.001 0.000 0.281 213 E C -1.778 174.808 176.600 -0.025 0.000 0.905 213 E CA -0.329 56.062 56.400 -0.015 0.000 0.778 213 E CB 2.569 32.258 29.700 -0.019 0.000 1.240 213 E HN 0.337 nan 8.360 nan 0.000 0.410 214 V N 2.334 122.238 119.914 -0.017 0.000 2.628 214 V HA 0.539 4.658 4.120 -0.001 0.000 0.306 214 V C -0.494 175.560 176.094 -0.067 0.000 1.045 214 V CA -0.712 61.552 62.300 -0.059 0.000 0.905 214 V CB 2.218 34.029 31.823 -0.020 0.000 0.997 214 V HN 0.482 nan 8.190 nan 0.000 0.436 215 K N 3.104 123.397 120.400 -0.178 0.000 2.581 215 K HA 0.549 4.869 4.320 -0.001 0.000 0.249 215 K C -1.667 174.800 176.600 -0.221 0.000 0.966 215 K CA -0.189 56.038 56.287 -0.101 0.000 0.811 215 K CB 1.622 34.100 32.500 -0.038 0.000 1.223 215 K HN 0.473 nan 8.250 nan 0.000 0.438 216 F N 1.881 121.874 119.950 0.072 0.000 2.334 216 F HA 0.280 4.806 4.527 -0.001 0.000 0.367 216 F C 0.396 176.285 175.800 0.148 0.000 1.115 216 F CA -0.298 57.769 58.000 0.111 0.000 1.116 216 F CB 1.700 40.743 39.000 0.072 0.000 1.230 216 F HN 0.236 nan 8.300 nan 0.000 0.484 217 T N 4.219 118.936 114.554 0.272 0.000 2.749 217 T HA 0.145 4.495 4.350 -0.001 0.000 0.287 217 T C -0.731 174.154 174.700 0.307 0.000 0.970 217 T CA -0.288 61.950 62.100 0.230 0.000 0.980 217 T CB 0.210 69.150 68.868 0.120 0.000 0.924 217 T HN 0.298 nan 8.240 nan 0.000 0.456 218 Y N 4.719 125.082 120.300 0.105 0.000 2.326 218 Y HA 0.448 4.997 4.550 -0.001 0.000 0.333 218 Y C 0.437 176.263 175.900 -0.122 0.000 1.240 218 Y CA -1.424 56.612 58.100 -0.106 0.000 1.365 218 Y CB 0.440 38.814 38.460 -0.143 0.000 1.289 218 Y HN 0.593 nan 8.280 nan 0.000 0.548 219 L N 1.873 122.887 121.223 -0.349 0.000 3.573 219 L HA 0.678 5.018 4.340 -0.001 0.000 0.335 219 L C -0.029 176.535 176.870 -0.509 0.000 1.321 219 L CA 0.040 54.648 54.840 -0.387 0.000 1.009 219 L CB 0.416 42.402 42.059 -0.122 0.000 1.417 219 L HN 0.866 nan 8.230 nan 0.000 0.619 220 G N 0.838 109.053 108.800 -0.975 0.000 3.393 220 G HA2 0.334 4.294 3.960 -0.001 0.000 0.676 220 G HA3 0.334 4.294 3.960 -0.001 0.000 0.676 220 G C -0.034 174.787 174.900 -0.132 0.000 1.224 220 G CA -0.484 44.295 45.100 -0.536 0.000 1.109 220 G HN 0.769 nan 8.290 nan 0.000 0.519 221 A N 4.166 127.056 122.820 0.117 0.000 2.603 221 A HA 0.474 4.794 4.320 -0.001 0.000 0.235 221 A C -0.052 177.603 177.584 0.119 0.000 1.035 221 A CA 0.699 52.870 52.037 0.223 0.000 0.755 221 A CB 0.222 19.341 19.000 0.197 0.000 0.954 221 A HN 1.013 nan 8.150 nan 0.000 0.511 222 P HA 0.160 nan 4.420 nan 0.000 0.269 222 P C 0.005 177.490 177.300 0.308 0.000 1.478 222 P CA -0.111 63.126 63.100 0.228 0.000 1.045 222 P CB 0.276 32.084 31.700 0.180 0.000 1.512 223 R N 0.271 120.894 120.500 0.204 0.000 2.490 223 R HA 0.482 4.822 4.340 -0.001 0.000 0.278 223 R C -0.741 175.664 176.300 0.175 0.000 1.069 223 R CA -0.026 56.215 56.100 0.235 0.000 1.080 223 R CB 0.537 30.912 30.300 0.125 0.000 1.030 223 R HN 0.048 nan 8.270 nan 0.000 0.491 224 Y N 0.915 121.408 120.300 0.322 0.000 2.401 224 Y HA 0.252 4.802 4.550 -0.001 0.000 0.330 224 Y C -0.487 175.644 175.900 0.385 0.000 1.071 224 Y CA -1.047 57.270 58.100 0.363 0.000 1.049 224 Y CB 1.574 40.210 38.460 0.293 0.000 1.239 224 Y HN 0.508 nan 8.280 nan 0.000 0.437 225 R N 3.802 124.553 120.500 0.418 0.000 2.445 225 R HA 0.778 5.118 4.340 -0.001 0.000 0.308 225 R C -1.444 174.946 176.300 0.150 0.000 0.961 225 R CA -0.674 55.598 56.100 0.287 0.000 0.862 225 R CB 1.979 32.369 30.300 0.149 0.000 1.144 225 R HN 0.812 nan 8.270 nan 0.000 0.447 226 I N 2.464 123.059 120.570 0.042 0.000 2.385 226 I HA 0.265 4.435 4.170 -0.001 0.000 0.294 226 I C -0.951 175.059 176.117 -0.178 0.000 0.988 226 I CA -0.638 60.453 61.300 -0.348 0.000 1.265 226 I CB 1.439 39.206 38.000 -0.388 0.000 1.388 226 I HN 0.784 nan 8.210 nan 0.000 0.480 227 D N 8.930 129.202 120.400 -0.213 0.000 2.432 227 D HA 0.349 4.988 4.640 -0.001 0.000 0.265 227 D C -0.188 176.050 176.300 -0.103 0.000 1.160 227 D CA -0.133 53.803 54.000 -0.107 0.000 0.911 227 D CB 1.267 42.026 40.800 -0.069 0.000 1.052 227 D HN 0.410 nan 8.370 nan 0.000 0.508 228 I N 0.946 121.468 120.570 -0.079 0.000 2.529 228 I HA 0.089 4.259 4.170 -0.001 0.000 0.284 228 I C 0.567 176.653 176.117 -0.052 0.000 1.082 228 I CA 0.451 61.717 61.300 -0.058 0.000 1.406 228 I CB 0.923 38.905 38.000 -0.031 0.000 1.405 228 I HN 0.017 nan 8.210 nan 0.000 0.548 229 T N 6.017 120.540 114.554 -0.053 0.000 3.133 229 T HA 0.508 4.858 4.350 -0.001 0.000 0.368 229 T C 0.042 174.702 174.700 -0.068 0.000 1.190 229 T CA -0.436 61.625 62.100 -0.065 0.000 1.282 229 T CB 0.841 69.677 68.868 -0.052 0.000 1.042 229 T HN 0.704 nan 8.240 nan 0.000 0.536 230 A N 3.391 126.158 122.820 -0.089 0.000 2.717 230 A HA 0.851 5.170 4.320 -0.001 0.000 0.262 230 A C -1.863 175.658 177.584 -0.105 0.000 1.483 230 A CA -1.431 50.560 52.037 -0.077 0.000 0.889 230 A CB 0.244 19.208 19.000 -0.059 0.000 1.604 230 A HN 0.382 nan 8.150 nan 0.000 0.523 231 P HA 0.212 nan 4.420 nan 0.000 0.267 231 P C -1.359 175.874 177.300 -0.111 0.000 1.289 231 P CA 0.351 63.400 63.100 -0.085 0.000 0.866 231 P CB 0.147 31.821 31.700 -0.044 0.000 1.309 232 D N -2.567 117.741 120.400 -0.153 0.000 2.706 232 D HA -0.035 4.605 4.640 -0.001 0.000 0.229 232 D C 0.117 176.310 176.300 -0.178 0.000 1.145 232 D CA -0.591 53.299 54.000 -0.183 0.000 0.746 232 D CB 0.014 40.828 40.800 0.023 0.000 2.093 232 D HN -0.140 nan 8.370 nan 0.000 0.473 233 Y N 0.416 120.686 120.300 -0.051 0.000 2.133 233 Y HA -0.366 4.184 4.550 -0.000 0.000 0.279 233 Y C 2.207 178.077 175.900 -0.049 0.000 1.209 233 Y CA 1.965 60.012 58.100 -0.087 0.000 1.152 233 Y CB -0.844 37.516 38.460 -0.166 0.000 0.961 233 Y HN 0.531 nan 8.280 nan 0.000 0.512 234 Y N -0.133 120.238 120.300 0.118 0.000 1.993 234 Y HA -0.391 4.158 4.550 -0.001 0.000 0.267 234 Y C 2.684 178.607 175.900 0.038 0.000 1.155 234 Y CA 1.603 59.743 58.100 0.067 0.000 1.105 234 Y CB -0.456 38.028 38.460 0.041 0.000 0.960 234 Y HN -0.074 nan 8.280 nan 0.000 0.486 235 K N 0.558 121.079 120.400 0.201 0.000 2.001 235 K HA -0.315 4.005 4.320 -0.001 0.000 0.223 235 K C 2.289 178.928 176.600 0.064 0.000 1.055 235 K CA 1.717 58.059 56.287 0.092 0.000 0.965 235 K CB -1.110 31.414 32.500 0.041 0.000 0.730 235 K HN 0.370 nan 8.250 nan 0.000 0.449 236 A N 1.497 124.334 122.820 0.027 0.000 1.896 236 A HA -0.302 4.018 4.320 -0.001 0.000 0.220 236 A C 2.093 179.709 177.584 0.055 0.000 1.206 236 A CA 3.009 55.057 52.037 0.018 0.000 0.647 236 A CB -0.837 18.149 19.000 -0.023 0.000 0.828 236 A HN 0.702 nan 8.150 nan 0.000 0.455 237 E N 0.413 120.663 120.200 0.083 0.000 2.153 237 E HA -0.241 4.109 4.350 -0.001 0.000 0.194 237 E C 1.804 178.447 176.600 0.071 0.000 0.988 237 E CA 1.595 58.041 56.400 0.076 0.000 0.811 237 E CB -0.403 29.346 29.700 0.081 0.000 0.746 237 E HN 0.853 nan 8.360 nan 0.000 0.466 238 E N 0.716 120.964 120.200 0.080 0.000 2.158 238 E HA -0.094 4.255 4.350 -0.001 0.000 0.191 238 E C 1.950 178.586 176.600 0.060 0.000 0.982 238 E CA 0.984 57.426 56.400 0.069 0.000 0.823 238 E CB -0.049 29.693 29.700 0.071 0.000 0.766 238 E HN 0.196 nan 8.360 nan 0.000 0.468 239 V N 1.283 121.230 119.914 0.056 0.000 2.809 239 V HA -0.136 3.984 4.120 -0.001 0.000 0.256 239 V C 2.205 178.343 176.094 0.073 0.000 1.080 239 V CA 1.160 63.492 62.300 0.054 0.000 1.102 239 V CB -0.241 31.604 31.823 0.037 0.000 0.705 239 V HN 0.390 nan 8.190 nan 0.000 0.475 240 L N 0.501 121.768 121.223 0.075 0.000 2.068 240 L HA -0.125 4.215 4.340 -0.001 0.000 0.204 240 L C 2.731 179.673 176.870 0.120 0.000 1.076 240 L CA 1.865 56.767 54.840 0.102 0.000 0.753 240 L CB -0.215 41.885 42.059 0.069 0.000 0.910 240 L HN 0.542 nan 8.230 nan 0.000 0.439 241 E N -0.998 119.253 120.200 0.085 0.000 2.209 241 E HA -0.247 4.103 4.350 -0.001 0.000 0.196 241 E C 2.044 178.697 176.600 0.089 0.000 0.993 241 E CA 1.477 57.926 56.400 0.080 0.000 0.819 241 E CB -0.278 29.457 29.700 0.058 0.000 0.745 241 E HN 0.388 nan 8.360 nan 0.000 0.477 242 S N 0.933 116.683 115.700 0.083 0.000 2.344 242 S HA -0.105 4.364 4.470 -0.001 0.000 0.217 242 S C 1.869 176.528 174.600 0.098 0.000 1.033 242 S CA 1.309 59.554 58.200 0.074 0.000 1.017 242 S CB -0.424 62.813 63.200 0.063 0.000 0.941 242 S HN 0.427 nan 8.310 nan 0.000 0.430 243 I N 1.853 122.504 120.570 0.134 0.000 3.233 243 I HA -0.105 4.064 4.170 -0.001 0.000 0.287 243 I C 2.055 178.315 176.117 0.238 0.000 1.329 243 I CA 0.422 61.829 61.300 0.179 0.000 1.385 243 I CB -0.629 37.529 38.000 0.264 0.000 1.053 243 I HN 0.342 nan 8.210 nan 0.000 0.525 244 A N 1.304 124.253 122.820 0.214 0.000 1.849 244 A HA -0.078 4.242 4.320 -0.001 0.000 0.214 244 A C 2.142 179.820 177.584 0.158 0.000 1.269 244 A CA 0.703 52.890 52.037 0.251 0.000 0.605 244 A CB -0.482 18.614 19.000 0.161 0.000 0.937 244 A HN 0.342 nan 8.150 nan 0.000 0.461 245 E N -0.304 119.955 120.200 0.098 0.000 2.026 245 E HA -0.329 4.021 4.350 -0.001 0.000 0.206 245 E C 1.887 178.509 176.600 0.036 0.000 1.028 245 E CA 1.653 58.088 56.400 0.058 0.000 0.845 245 E CB -0.383 29.343 29.700 0.042 0.000 0.772 245 E HN 0.677 nan 8.360 nan 0.000 0.462 246 E N 0.739 120.956 120.200 0.028 0.000 2.217 246 E HA -0.279 4.071 4.350 -0.001 0.000 0.219 246 E C 1.829 178.401 176.600 -0.047 0.000 1.070 246 E CA 2.017 58.413 56.400 -0.005 0.000 0.889 246 E CB -0.245 29.457 29.700 0.004 0.000 0.768 246 E HN 0.309 nan 8.360 nan 0.000 0.465 247 I N -1.042 119.494 120.570 -0.056 0.000 2.201 247 I HA -0.213 3.957 4.170 -0.001 0.000 0.233 247 I C 1.966 178.034 176.117 -0.081 0.000 1.067 247 I CA 0.499 61.712 61.300 -0.146 0.000 1.354 247 I CB -0.323 37.503 38.000 -0.291 0.000 1.108 247 I HN 0.164 nan 8.210 nan 0.000 0.411 248 L N 0.824 122.046 121.223 -0.002 0.000 2.058 248 L HA -0.331 4.008 4.340 -0.001 0.000 0.226 248 L C 2.497 179.363 176.870 -0.005 0.000 1.089 248 L CA 1.901 56.755 54.840 0.023 0.000 0.799 248 L CB -1.314 40.786 42.059 0.068 0.000 0.900 248 L HN 0.252 nan 8.230 nan 0.000 0.442 249 R N -0.359 120.137 120.500 -0.005 0.000 2.147 249 R HA -0.174 4.165 4.340 -0.001 0.000 0.225 249 R C 2.208 178.488 176.300 -0.033 0.000 1.120 249 R CA 2.333 58.425 56.100 -0.013 0.000 0.891 249 R CB -0.642 29.652 30.300 -0.010 0.000 0.822 249 R HN 0.171 nan 8.270 nan 0.000 0.433 250 V N 2.193 122.077 119.914 -0.049 0.000 2.363 250 V HA -0.324 3.795 4.120 -0.001 0.000 0.254 250 V C 2.323 178.371 176.094 -0.076 0.000 1.074 250 V CA 2.322 64.582 62.300 -0.066 0.000 1.069 250 V CB -0.780 30.991 31.823 -0.088 0.000 0.659 250 V HN 0.647 nan 8.190 nan 0.000 0.455 251 I N -0.696 119.822 120.570 -0.088 0.000 2.761 251 I HA -0.113 4.057 4.170 -0.001 0.000 0.261 251 I C 2.352 178.436 176.117 -0.055 0.000 1.198 251 I CA 1.826 63.072 61.300 -0.089 0.000 1.482 251 I CB -0.501 37.431 38.000 -0.113 0.000 1.100 251 I HN 0.292 nan 8.210 nan 0.000 0.445 252 K N 1.850 122.227 120.400 -0.039 0.000 2.025 252 K HA -0.204 4.115 4.320 -0.001 0.000 0.207 252 K C 1.755 178.340 176.600 -0.024 0.000 1.049 252 K CA 2.042 58.315 56.287 -0.023 0.000 0.933 252 K CB -0.395 32.098 32.500 -0.012 0.000 0.714 252 K HN 0.504 nan 8.250 nan 0.000 0.438 253 E N 0.134 120.318 120.200 -0.028 0.000 2.219 253 E HA -0.170 4.180 4.350 -0.001 0.000 0.198 253 E C 1.298 177.881 176.600 -0.029 0.000 0.998 253 E CA 1.104 57.488 56.400 -0.026 0.000 0.818 253 E CB -0.084 29.598 29.700 -0.029 0.000 0.741 253 E HN 0.499 nan 8.360 nan 0.000 0.477 254 A N 0.228 123.026 122.820 -0.037 0.000 2.462 254 A HA 0.414 4.734 4.320 -0.001 0.000 0.261 254 A C 1.261 178.825 177.584 -0.032 0.000 1.323 254 A CA 0.405 52.419 52.037 -0.038 0.000 0.913 254 A CB -0.145 18.824 19.000 -0.052 0.000 1.028 254 A HN 0.239 nan 8.150 nan 0.000 0.511 255 G N -1.272 107.513 108.800 -0.026 0.000 2.198 255 G HA2 0.017 3.977 3.960 -0.001 0.000 0.257 255 G HA3 0.017 3.977 3.960 -0.001 0.000 0.257 255 G C 0.555 175.445 174.900 -0.018 0.000 1.042 255 G CA 0.425 45.514 45.100 -0.019 0.000 0.791 255 G HN 1.405 nan 8.290 nan 0.000 0.502 256 G N -1.378 107.408 108.800 -0.023 0.000 2.735 256 G HA2 0.699 4.659 3.960 -0.001 0.000 0.301 256 G HA3 0.699 4.659 3.960 -0.001 0.000 0.301 256 G C -0.736 174.158 174.900 -0.010 0.000 1.279 256 G CA -0.215 44.872 45.100 -0.021 0.000 1.019 256 G HN 0.338 nan 8.290 nan 0.000 0.497 257 E N -0.267 119.933 120.200 0.001 0.000 2.402 257 E HA 0.512 4.862 4.350 -0.001 0.000 0.244 257 E C -0.721 175.900 176.600 0.036 0.000 0.945 257 E CA -0.602 55.809 56.400 0.019 0.000 0.774 257 E CB 1.213 30.928 29.700 0.026 0.000 1.296 257 E HN 0.616 nan 8.360 nan 0.000 0.414 258 A N 2.857 125.701 122.820 0.040 0.000 2.317 258 A HA 0.749 5.069 4.320 -0.001 0.000 0.327 258 A C -0.242 177.436 177.584 0.156 0.000 1.178 258 A CA -0.411 51.678 52.037 0.086 0.000 0.817 258 A CB 1.160 20.170 19.000 0.016 0.000 1.189 258 A HN 0.509 nan 8.150 nan 0.000 0.489 259 T N 0.296 114.985 114.554 0.225 0.000 2.900 259 T HA 0.612 4.961 4.350 -0.001 0.000 0.303 259 T C -0.484 174.305 174.700 0.150 0.000 1.142 259 T CA -0.642 61.564 62.100 0.176 0.000 1.007 259 T CB 1.029 69.952 68.868 0.091 0.000 1.156 259 T HN 0.527 nan 8.240 nan 0.000 0.490 260 L N 0.798 121.996 121.223 -0.042 0.000 2.569 260 L HA 0.765 5.104 4.340 -0.001 0.000 0.247 260 L C -1.145 175.622 176.870 -0.172 0.000 1.135 260 L CA -1.068 53.560 54.840 -0.354 0.000 0.812 260 L CB 0.654 42.493 42.059 -0.367 0.000 1.431 260 L HN 0.720 nan 8.230 nan 0.000 0.499 261 L N 1.680 122.790 121.223 -0.189 0.000 2.555 261 L HA 0.556 4.896 4.340 -0.001 0.000 0.264 261 L C -0.278 176.541 176.870 -0.085 0.000 0.972 261 L CA -0.457 54.328 54.840 -0.092 0.000 0.876 261 L CB 1.585 43.608 42.059 -0.059 0.000 1.216 261 L HN 0.626 nan 8.230 nan 0.000 0.415 262 R N 1.854 122.318 120.500 -0.060 0.000 1.799 262 R HA -0.067 4.273 4.340 -0.001 0.000 0.057 262 R C 1.710 177.989 176.300 -0.035 0.000 0.759 262 R CA 0.876 56.946 56.100 -0.050 0.000 2.693 262 R CB -0.181 30.082 30.300 -0.062 0.000 0.981 262 R HN 0.514 nan 8.270 nan 0.000 0.530 263 K N 1.875 122.256 120.400 -0.032 0.000 2.005 263 K HA -0.294 4.026 4.320 -0.001 0.000 0.229 263 K C 0.772 177.363 176.600 -0.016 0.000 1.050 263 K CA 2.532 58.807 56.287 -0.020 0.000 0.994 263 K CB -0.713 31.779 32.500 -0.014 0.000 0.736 263 K HN 0.204 nan 8.250 nan 0.000 0.448 264 E N 0.948 121.139 120.200 -0.014 0.000 3.540 264 E HA -0.281 4.069 4.350 -0.001 0.000 0.294 264 E C -0.676 175.918 176.600 -0.009 0.000 0.793 264 E CA 2.316 58.709 56.400 -0.012 0.000 0.971 264 E CB -1.006 28.686 29.700 -0.015 0.000 1.493 264 E HN 0.649 nan 8.360 nan 0.000 0.464 265 K N 0.000 120.395 120.400 -0.008 0.000 2.780 265 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 265 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 265 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 265 K HN 0.000 nan 8.250 nan 0.000 0.543