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 1kf6_1_N DATA FIRST_RESID 1 DATA SEQUENCE AEMKNLKIEV VRYNPEVDTA PHSAFYEVPY DATTSLLDAL GYIKDNLAPD DATA SEQUENCE LSYRWSCRMA ICGSCGMMVN NVPKLACKTF LRDYTDGMKV EALANFPIER DATA SEQUENCE DLVVDMTHFI ESLEAIKPYI IGNSRTADQG TNIQTPAQMA KYHQFSGCIN DATA SEQUENCE CGLCYAACPQ FGLNPEFIGP AAITLAHRYN EDSRDHGKKE RMAQLNSQNG DATA SEQUENCE VWSCTFVGYC SEVCPKHVDP AAAIQQGKVE SSKDFLIATL KPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.572 177.584 -0.021 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 2 E N 0.480 120.660 120.200 -0.033 0.000 2.759 2 E HA 0.510 4.859 4.350 -0.001 0.000 0.318 2 E C -0.997 175.562 176.600 -0.069 0.000 1.093 2 E CA 0.043 56.419 56.400 -0.040 0.000 0.762 2 E CB 0.378 30.059 29.700 -0.032 0.000 1.543 2 E HN 0.596 nan 8.360 nan 0.000 0.381 3 M N 1.930 121.481 119.600 -0.082 0.000 2.226 3 M HA 0.307 4.787 4.480 -0.001 0.000 0.324 3 M C 0.453 176.654 176.300 -0.166 0.000 1.112 3 M CA -0.015 55.198 55.300 -0.145 0.000 1.176 3 M CB 0.733 33.251 32.600 -0.138 0.000 1.430 3 M HN 0.113 nan 8.290 nan 0.000 0.462 4 K N 1.189 121.400 120.400 -0.315 0.000 2.098 4 K HA 0.347 4.667 4.320 -0.001 0.000 0.244 4 K C -0.926 175.601 176.600 -0.122 0.000 1.014 4 K CA -0.547 55.578 56.287 -0.269 0.000 0.917 4 K CB 0.588 32.817 32.500 -0.451 0.000 1.072 4 K HN 0.469 nan 8.250 nan 0.000 0.477 5 N N 0.328 119.100 118.700 0.119 0.000 2.269 5 N HA 0.435 5.174 4.740 -0.001 0.000 0.304 5 N C -1.880 173.820 175.510 0.317 0.000 1.072 5 N CA -0.685 52.495 53.050 0.217 0.000 0.802 5 N CB 1.311 39.860 38.487 0.104 0.000 1.348 5 N HN 0.199 nan 8.380 nan 0.000 0.484 6 L N 1.284 122.633 121.223 0.210 0.000 2.376 6 L HA 0.433 4.772 4.340 -0.001 0.000 0.275 6 L C -0.534 176.355 176.870 0.032 0.000 0.987 6 L CA -0.669 54.190 54.840 0.031 0.000 0.828 6 L CB 1.308 43.182 42.059 -0.308 0.000 1.249 6 L HN 0.440 nan 8.230 nan 0.000 0.409 7 K N 5.996 126.434 120.400 0.063 0.000 2.278 7 K HA 0.361 4.681 4.320 -0.001 0.000 0.289 7 K C -0.747 175.902 176.600 0.082 0.000 1.080 7 K CA -0.079 56.272 56.287 0.106 0.000 0.934 7 K CB -0.010 32.575 32.500 0.143 0.000 1.093 7 K HN 0.636 nan 8.250 nan 0.000 0.459 8 I N 3.270 123.869 120.570 0.048 0.000 2.396 8 I HA 0.115 4.284 4.170 -0.001 0.000 0.292 8 I C 0.351 176.394 176.117 -0.124 0.000 0.999 8 I CA -0.418 60.862 61.300 -0.034 0.000 1.310 8 I CB 1.414 39.386 38.000 -0.047 0.000 1.404 8 I HN 0.579 nan 8.210 nan 0.000 0.496 9 E N 6.477 126.505 120.200 -0.287 0.000 2.081 9 E HA 0.395 4.744 4.350 -0.001 0.000 0.276 9 E C -1.545 174.825 176.600 -0.383 0.000 0.950 9 E CA -0.507 55.489 56.400 -0.672 0.000 0.776 9 E CB 1.415 30.612 29.700 -0.838 0.000 1.094 9 E HN 0.335 nan 8.360 nan 0.000 0.402 10 V N 4.555 124.300 119.914 -0.281 0.000 2.483 10 V HA 0.216 4.336 4.120 -0.001 0.000 0.295 10 V C 0.070 176.085 176.094 -0.132 0.000 1.035 10 V CA -0.884 61.348 62.300 -0.113 0.000 0.896 10 V CB 1.838 33.697 31.823 0.059 0.000 0.986 10 V HN 0.483 nan 8.190 nan 0.000 0.447 11 V N 6.499 126.353 119.914 -0.100 0.000 2.322 11 V HA 0.311 4.431 4.120 -0.001 0.000 0.258 11 V C 0.648 176.716 176.094 -0.043 0.000 1.074 11 V CA -0.316 61.935 62.300 -0.081 0.000 0.909 11 V CB -0.020 31.776 31.823 -0.045 0.000 1.090 11 V HN 0.758 nan 8.190 nan 0.000 0.486 12 R N 3.556 123.981 120.500 -0.125 0.000 2.532 12 R HA 0.577 4.916 4.340 -0.001 0.000 0.272 12 R C -1.143 175.192 176.300 0.059 0.000 1.032 12 R CA -0.689 55.360 56.100 -0.085 0.000 1.089 12 R CB 1.607 31.794 30.300 -0.188 0.000 1.098 12 R HN 0.605 nan 8.270 nan 0.000 0.526 13 Y N 1.229 121.550 120.300 0.034 0.000 2.299 13 Y HA 0.183 4.732 4.550 -0.001 0.000 0.318 13 Y C -1.781 174.189 175.900 0.116 0.000 1.205 13 Y CA -1.093 57.087 58.100 0.133 0.000 1.106 13 Y CB 1.235 39.756 38.460 0.101 0.000 1.246 13 Y HN 0.566 nan 8.280 nan 0.000 0.415 14 N N 8.248 126.710 118.700 -0.397 0.000 2.476 14 N HA 0.452 5.191 4.740 -0.001 0.000 0.257 14 N C -2.544 172.596 175.510 -0.617 0.000 0.970 14 N CA -2.670 50.143 53.050 -0.396 0.000 0.938 14 N CB 2.067 40.479 38.487 -0.126 0.000 1.144 14 N HN 0.390 nan 8.380 nan 0.000 0.500 15 P HA 0.065 nan 4.420 nan 0.000 0.263 15 P C -0.358 176.848 177.300 -0.157 0.000 1.386 15 P CA 0.745 63.614 63.100 -0.385 0.000 0.797 15 P CB 0.186 31.781 31.700 -0.175 0.000 1.381 16 E N -1.681 118.430 120.200 -0.148 0.000 2.639 16 E HA 0.111 4.460 4.350 -0.001 0.000 0.225 16 E C 0.942 177.506 176.600 -0.059 0.000 0.921 16 E CA 0.013 56.368 56.400 -0.074 0.000 1.184 16 E CB 0.934 30.599 29.700 -0.058 0.000 1.160 16 E HN 0.011 nan 8.360 nan 0.000 0.547 17 V N 0.235 120.101 119.914 -0.080 0.000 3.193 17 V HA 0.082 4.201 4.120 -0.001 0.000 0.237 17 V C -0.347 175.717 176.094 -0.050 0.000 1.447 17 V CA 0.155 62.424 62.300 -0.051 0.000 1.227 17 V CB 0.859 32.659 31.823 -0.038 0.000 1.040 17 V HN 0.025 nan 8.190 nan 0.000 0.458 18 D N 1.031 121.389 120.400 -0.070 0.000 2.193 18 D HA 0.375 5.015 4.640 -0.001 0.000 0.249 18 D C 1.147 177.510 176.300 0.105 0.000 1.034 18 D CA 0.650 54.650 54.000 -0.001 0.000 0.902 18 D CB 2.150 42.988 40.800 0.064 0.000 1.182 18 D HN 0.318 nan 8.370 nan 0.000 0.436 19 T N -1.486 113.142 114.554 0.123 0.000 3.009 19 T HA 0.344 4.693 4.350 -0.001 0.000 0.258 19 T C 0.638 175.477 174.700 0.232 0.000 1.063 19 T CA 0.271 62.460 62.100 0.148 0.000 1.139 19 T CB 0.292 69.206 68.868 0.077 0.000 0.890 19 T HN 0.458 nan 8.240 nan 0.000 0.471 20 A N 1.812 124.774 122.820 0.237 0.000 2.572 20 A HA 0.752 5.071 4.320 -0.001 0.000 0.295 20 A C -2.970 174.790 177.584 0.293 0.000 1.072 20 A CA -2.028 50.108 52.037 0.165 0.000 0.691 20 A CB 1.116 20.156 19.000 0.066 0.000 1.291 20 A HN 0.188 nan 8.150 nan 0.000 0.404 21 P HA 0.329 nan 4.420 nan 0.000 0.270 21 P C -0.938 176.559 177.300 0.328 0.000 1.223 21 P CA 0.622 63.919 63.100 0.328 0.000 0.785 21 P CB 0.233 31.968 31.700 0.058 0.000 0.923 22 H N -2.722 116.425 119.070 0.127 0.000 2.985 22 H HA 0.629 5.184 4.556 -0.001 0.000 0.360 22 H C -0.912 174.457 175.328 0.068 0.000 1.221 22 H CA -1.128 54.975 56.048 0.090 0.000 1.121 22 H CB 0.797 30.617 29.762 0.097 0.000 1.854 22 H HN 0.126 nan 8.280 nan 0.000 0.551 23 S N 0.441 116.175 115.700 0.056 0.000 2.525 23 S HA 0.681 5.150 4.470 -0.001 0.000 0.278 23 S C -0.420 174.141 174.600 -0.065 0.000 1.234 23 S CA -0.317 57.837 58.200 -0.077 0.000 1.058 23 S CB 1.126 64.300 63.200 -0.043 0.000 0.983 23 S HN 0.819 nan 8.310 nan 0.000 0.495 24 A N 2.524 125.199 122.820 -0.241 0.000 2.414 24 A HA 0.829 5.148 4.320 -0.001 0.000 0.306 24 A C -1.297 175.916 177.584 -0.619 0.000 1.054 24 A CA -0.646 51.242 52.037 -0.249 0.000 0.724 24 A CB 0.644 19.538 19.000 -0.176 0.000 1.267 24 A HN 0.594 nan 8.150 nan 0.000 0.418 25 F N 0.674 120.226 119.950 -0.663 0.000 2.480 25 F HA 0.698 5.224 4.527 -0.001 0.000 0.329 25 F C -0.599 174.709 175.800 -0.820 0.000 1.091 25 F CA -0.418 57.254 58.000 -0.547 0.000 0.972 25 F CB 1.575 40.430 39.000 -0.243 0.000 1.150 25 F HN 0.480 nan 8.300 nan 0.000 0.467 26 Y N 0.377 120.769 120.300 0.152 0.000 2.433 26 Y HA 0.358 4.907 4.550 -0.001 0.000 0.337 26 Y C -0.330 175.634 175.900 0.106 0.000 1.026 26 Y CA -1.317 56.855 58.100 0.119 0.000 1.037 26 Y CB 1.535 40.046 38.460 0.085 0.000 1.245 26 Y HN 0.363 nan 8.280 nan 0.000 0.443 27 E N 3.124 123.476 120.200 0.254 0.000 2.166 27 E HA 0.312 4.661 4.350 -0.001 0.000 0.279 27 E C -0.929 175.748 176.600 0.129 0.000 1.095 27 E CA -0.166 56.335 56.400 0.167 0.000 0.888 27 E CB 1.122 30.910 29.700 0.145 0.000 1.041 27 E HN 0.378 nan 8.360 nan 0.000 0.414 28 V N 5.558 125.488 119.914 0.026 0.000 2.540 28 V HA 0.348 4.467 4.120 -0.001 0.000 0.302 28 V C -2.295 173.718 176.094 -0.135 0.000 1.035 28 V CA -2.313 59.871 62.300 -0.192 0.000 0.873 28 V CB 1.957 33.675 31.823 -0.175 0.000 0.992 28 V HN 0.432 nan 8.190 nan 0.000 0.428 29 P HA 0.435 nan 4.420 nan 0.000 0.275 29 P C -1.435 175.862 177.300 -0.004 0.000 1.228 29 P CA -0.005 63.025 63.100 -0.118 0.000 0.786 29 P CB 0.370 31.963 31.700 -0.178 0.000 0.927 30 Y N -0.005 120.234 120.300 -0.102 0.000 2.670 30 Y HA 0.772 5.322 4.550 -0.001 0.000 0.334 30 Y C -1.465 174.419 175.900 -0.026 0.000 1.185 30 Y CA -1.115 56.947 58.100 -0.063 0.000 1.053 30 Y CB 1.226 39.661 38.460 -0.042 0.000 1.298 30 Y HN 0.410 nan 8.280 nan 0.000 0.459 31 D N 0.103 120.510 120.400 0.011 0.000 2.825 31 D HA 0.466 5.106 4.640 -0.001 0.000 0.327 31 D C 0.339 176.707 176.300 0.114 0.000 1.277 31 D CA -0.363 53.601 54.000 -0.060 0.000 0.950 31 D CB 0.891 41.655 40.800 -0.060 0.000 1.438 31 D HN 0.883 nan 8.370 nan 0.000 0.526 32 A N -0.869 121.980 122.820 0.049 0.000 2.186 32 A HA 0.010 4.329 4.320 -0.001 0.000 0.219 32 A C 1.636 179.240 177.584 0.034 0.000 1.159 32 A CA 2.409 54.476 52.037 0.050 0.000 0.680 32 A CB -1.124 17.873 19.000 -0.004 0.000 0.787 32 A HN 0.710 nan 8.150 nan 0.000 0.467 33 T N -4.537 110.051 114.554 0.057 0.000 3.023 33 T HA 0.137 4.487 4.350 -0.001 0.000 0.253 33 T C 0.565 175.370 174.700 0.175 0.000 1.038 33 T CA 0.484 62.622 62.100 0.062 0.000 0.962 33 T CB -0.401 68.486 68.868 0.031 0.000 1.018 33 T HN 0.145 nan 8.240 nan 0.000 0.521 34 T N 4.055 118.724 114.554 0.191 0.000 2.817 34 T HA 0.396 4.746 4.350 -0.001 0.000 0.295 34 T C 0.510 175.343 174.700 0.221 0.000 0.958 34 T CA -0.147 62.059 62.100 0.177 0.000 1.157 34 T CB 0.591 69.566 68.868 0.179 0.000 0.898 34 T HN 0.639 nan 8.240 nan 0.000 0.536 35 S N 3.219 118.983 115.700 0.107 0.000 2.722 35 S HA 0.456 4.925 4.470 -0.001 0.000 0.292 35 S C 1.152 175.635 174.600 -0.196 0.000 1.135 35 S CA -1.031 57.109 58.200 -0.099 0.000 1.003 35 S CB 1.005 64.097 63.200 -0.181 0.000 1.067 35 S HN 0.430 nan 8.310 nan 0.000 0.546 36 L N 0.965 121.999 121.223 -0.315 0.000 2.017 36 L HA 0.058 4.397 4.340 -0.001 0.000 0.208 36 L C 2.172 178.844 176.870 -0.329 0.000 1.073 36 L CA 1.699 56.349 54.840 -0.317 0.000 0.745 36 L CB -1.166 40.676 42.059 -0.360 0.000 0.894 36 L HN 0.828 nan 8.230 nan 0.000 0.432 37 L N -0.434 120.590 121.223 -0.332 0.000 2.127 37 L HA -0.234 4.105 4.340 -0.001 0.000 0.211 37 L C 2.042 178.690 176.870 -0.369 0.000 1.089 37 L CA 1.873 56.482 54.840 -0.385 0.000 0.757 37 L CB -1.014 40.868 42.059 -0.295 0.000 0.899 37 L HN 0.363 nan 8.230 nan 0.000 0.434 38 D N -0.367 119.889 120.400 -0.240 0.000 2.117 38 D HA -0.114 4.525 4.640 -0.001 0.000 0.198 38 D C 2.159 178.377 176.300 -0.138 0.000 0.982 38 D CA 1.452 55.357 54.000 -0.159 0.000 0.828 38 D CB -0.014 40.745 40.800 -0.068 0.000 0.967 38 D HN 0.499 nan 8.370 nan 0.000 0.464 39 A N 0.985 123.706 122.820 -0.165 0.000 1.877 39 A HA -0.117 4.203 4.320 -0.001 0.000 0.216 39 A C 2.433 179.933 177.584 -0.139 0.000 1.186 39 A CA 0.864 52.821 52.037 -0.133 0.000 0.620 39 A CB -0.807 18.095 19.000 -0.165 0.000 0.822 39 A HN 0.188 nan 8.150 nan 0.000 0.443 40 L N -0.636 120.396 121.223 -0.318 0.000 2.083 40 L HA -0.145 4.194 4.340 -0.001 0.000 0.209 40 L C 2.805 179.545 176.870 -0.216 0.000 1.083 40 L CA 1.063 55.630 54.840 -0.456 0.000 0.752 40 L CB -0.858 40.522 42.059 -1.133 0.000 0.899 40 L HN 0.503 nan 8.230 nan 0.000 0.433 41 G N -1.071 107.612 108.800 -0.196 0.000 2.422 41 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.218 41 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.218 41 G C 1.475 176.383 174.900 0.013 0.000 1.146 41 G CA 0.726 45.789 45.100 -0.060 0.000 0.769 41 G HN 0.358 nan 8.290 nan 0.000 0.547 42 Y N 1.170 121.410 120.300 -0.100 0.000 2.184 42 Y HA -0.071 4.479 4.550 -0.001 0.000 0.290 42 Y C 2.664 178.521 175.900 -0.071 0.000 1.129 42 Y CA 1.078 59.139 58.100 -0.065 0.000 1.144 42 Y CB 0.006 38.433 38.460 -0.054 0.000 0.995 42 Y HN 0.078 nan 8.280 nan 0.000 0.513 43 I N 0.685 121.300 120.570 0.075 0.000 2.127 43 I HA -0.303 3.866 4.170 -0.001 0.000 0.241 43 I C 2.293 178.314 176.117 -0.160 0.000 1.075 43 I CA 1.690 62.926 61.300 -0.108 0.000 1.334 43 I CB -1.569 36.257 38.000 -0.291 0.000 1.040 43 I HN 0.187 nan 8.210 nan 0.000 0.405 44 K N 1.486 121.847 120.400 -0.067 0.000 2.044 44 K HA -0.226 4.094 4.320 -0.001 0.000 0.210 44 K C 1.669 178.222 176.600 -0.078 0.000 1.049 44 K CA 1.963 58.232 56.287 -0.029 0.000 0.927 44 K CB -0.366 32.178 32.500 0.073 0.000 0.713 44 K HN 0.238 nan 8.250 nan 0.000 0.443 45 D N -0.409 119.926 120.400 -0.110 0.000 2.084 45 D HA -0.089 4.550 4.640 -0.001 0.000 0.194 45 D C 1.113 177.296 176.300 -0.195 0.000 0.990 45 D CA 1.449 55.362 54.000 -0.144 0.000 0.826 45 D CB -0.026 40.672 40.800 -0.169 0.000 0.971 45 D HN 0.343 nan 8.370 nan 0.000 0.453 46 N N -1.063 117.444 118.700 -0.323 0.000 2.210 46 N HA 0.146 4.885 4.740 -0.001 0.000 0.203 46 N C 1.358 176.765 175.510 -0.172 0.000 1.175 46 N CA 0.106 52.986 53.050 -0.283 0.000 0.894 46 N CB 1.191 39.411 38.487 -0.446 0.000 1.041 46 N HN 0.199 nan 8.380 nan 0.000 0.506 47 L N -0.089 121.043 121.223 -0.152 0.000 2.435 47 L HA 0.465 4.804 4.340 -0.001 0.000 0.195 47 L C 0.413 177.265 176.870 -0.030 0.000 1.072 47 L CA 0.278 55.096 54.840 -0.037 0.000 0.833 47 L CB 0.238 42.311 42.059 0.025 0.000 1.081 47 L HN -0.028 nan 8.230 nan 0.000 0.485 48 A N -0.609 122.138 122.820 -0.122 0.000 2.768 48 A HA 0.511 4.830 4.320 -0.001 0.000 0.299 48 A C -2.304 175.230 177.584 -0.082 0.000 1.171 48 A CA -0.750 51.239 52.037 -0.080 0.000 0.759 48 A CB 0.465 19.400 19.000 -0.108 0.000 1.267 48 A HN -0.084 nan 8.150 nan 0.000 0.421 49 P HA -0.133 nan 4.420 nan 0.000 0.223 49 P C 0.439 177.720 177.300 -0.030 0.000 1.144 49 P CA 1.571 64.647 63.100 -0.039 0.000 0.783 49 P CB 0.150 31.832 31.700 -0.030 0.000 0.771 50 D N -1.794 118.594 120.400 -0.019 0.000 2.349 50 D HA -0.019 4.620 4.640 -0.001 0.000 0.224 50 D C 0.578 176.874 176.300 -0.006 0.000 1.029 50 D CA -0.040 53.955 54.000 -0.009 0.000 0.879 50 D CB -0.801 40.005 40.800 0.011 0.000 0.906 50 D HN 0.074 nan 8.370 nan 0.000 0.528 51 L N 1.437 122.654 121.223 -0.009 0.000 2.485 51 L HA 0.234 4.574 4.340 -0.001 0.000 0.279 51 L C -0.611 176.285 176.870 0.042 0.000 1.124 51 L CA -0.040 54.820 54.840 0.033 0.000 0.888 51 L CB 0.073 42.141 42.059 0.014 0.000 1.217 51 L HN -0.192 nan 8.230 nan 0.000 0.464 52 S N 5.647 121.368 115.700 0.035 0.000 2.451 52 S HA 0.750 5.219 4.470 -0.001 0.000 0.301 52 S C -1.020 173.617 174.600 0.063 0.000 1.116 52 S CA -0.327 57.837 58.200 -0.060 0.000 1.093 52 S CB 0.944 64.117 63.200 -0.044 0.000 1.017 52 S HN 0.602 nan 8.310 nan 0.000 0.482 53 Y N -0.032 120.309 120.300 0.068 0.000 2.670 53 Y HA 0.708 5.257 4.550 -0.001 0.000 0.334 53 Y C -0.689 175.309 175.900 0.164 0.000 1.185 53 Y CA -1.615 56.532 58.100 0.079 0.000 1.053 53 Y CB 0.820 39.304 38.460 0.041 0.000 1.298 53 Y HN 0.402 nan 8.280 nan 0.000 0.459 54 R N 1.495 122.200 120.500 0.340 0.000 2.674 54 R HA 0.612 4.952 4.340 -0.001 0.000 0.266 54 R C -1.328 175.267 176.300 0.491 0.000 1.016 54 R CA -0.571 55.675 56.100 0.244 0.000 1.062 54 R CB 2.088 32.432 30.300 0.073 0.000 1.142 54 R HN 1.002 nan 8.270 nan 0.000 0.517 55 W N -1.297 120.032 121.300 0.050 0.000 3.241 55 W HA 0.154 4.814 4.660 -0.001 0.000 0.334 55 W C -1.377 175.154 176.519 0.020 0.000 0.936 55 W CA -0.471 56.905 57.345 0.051 0.000 0.965 55 W CB 0.132 29.667 29.460 0.124 0.000 1.429 55 W HN 0.672 nan 8.180 nan 0.000 0.541 56 S N -0.095 115.681 115.700 0.126 0.000 6.019 56 S HA -0.040 4.429 4.470 -0.001 0.000 0.113 56 S C 1.606 176.290 174.600 0.140 0.000 1.136 56 S CA 1.689 59.815 58.200 -0.123 0.000 1.404 56 S CB -0.836 62.260 63.200 -0.174 0.000 2.048 56 S HN 1.279 nan 8.310 nan 0.000 0.602 57 C N 3.985 123.348 119.300 0.106 0.000 2.403 57 C HA 0.237 4.697 4.460 -0.001 0.000 0.279 57 C C 1.721 176.803 174.990 0.152 0.000 1.269 57 C CA 1.585 60.667 59.018 0.106 0.000 1.774 57 C CB -1.949 25.831 27.740 0.066 0.000 1.993 57 C HN 0.850 nan 8.230 nan 0.000 0.496 58 R N -0.251 120.369 120.500 0.200 0.000 4.016 58 R HA -0.268 4.071 4.340 -0.001 0.000 0.385 58 R C 0.588 176.948 176.300 0.100 0.000 1.158 58 R CA 1.669 57.862 56.100 0.156 0.000 1.117 58 R CB -2.345 28.058 30.300 0.171 0.000 1.635 58 R HN 0.886 nan 8.270 nan 0.000 0.560 59 M N -3.905 115.748 119.600 0.089 0.000 3.017 59 M HA 0.588 5.067 4.480 -0.001 0.000 0.423 59 M C 0.369 176.708 176.300 0.065 0.000 1.395 59 M CA 0.205 55.552 55.300 0.079 0.000 0.816 59 M CB 1.674 34.318 32.600 0.073 0.000 1.440 59 M HN 0.122 nan 8.290 nan 0.000 0.506 60 A N 0.995 123.846 122.820 0.052 0.000 2.745 60 A HA -0.181 4.138 4.320 -0.001 0.000 0.296 60 A C 0.628 178.229 177.584 0.029 0.000 1.500 60 A CA 1.470 53.526 52.037 0.033 0.000 0.766 60 A CB -1.824 17.199 19.000 0.038 0.000 1.030 60 A HN 0.865 nan 8.150 nan 0.000 0.489 61 I N -2.005 118.584 120.570 0.031 0.000 4.655 61 I HA 0.107 4.276 4.170 -0.001 0.000 0.333 61 I C 1.720 177.849 176.117 0.020 0.000 1.312 61 I CA 0.932 62.248 61.300 0.027 0.000 1.270 61 I CB 0.386 38.406 38.000 0.034 0.000 1.318 61 I HN 0.920 nan 8.210 nan 0.000 0.456 62 C N 0.364 119.675 119.300 0.019 0.000 2.538 62 C HA 0.671 5.130 4.460 -0.001 0.000 0.281 62 C C 1.832 176.818 174.990 -0.007 0.000 1.320 62 C CA 0.570 59.593 59.018 0.008 0.000 1.714 62 C CB -0.514 27.231 27.740 0.008 0.000 2.095 62 C HN 0.832 nan 8.230 nan 0.000 0.497 63 G N 0.541 109.333 108.800 -0.014 0.000 2.145 63 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.176 63 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.176 63 G C 0.608 175.470 174.900 -0.064 0.000 1.013 63 G CA 0.494 45.567 45.100 -0.046 0.000 0.689 63 G HN 0.600 nan 8.290 nan 0.000 0.506 64 S N -0.740 114.944 115.700 -0.026 0.000 2.460 64 S HA -0.006 4.463 4.470 -0.001 0.000 0.226 64 S C 2.411 177.016 174.600 0.008 0.000 1.057 64 S CA 1.116 59.303 58.200 -0.021 0.000 0.948 64 S CB -0.143 63.062 63.200 0.009 0.000 0.822 64 S HN 1.453 nan 8.310 nan 0.000 0.512 65 C N 3.330 122.658 119.300 0.047 0.000 2.511 65 C HA 0.452 4.911 4.460 -0.001 0.000 0.300 65 C C 1.353 176.328 174.990 -0.026 0.000 1.393 65 C CA -1.458 57.589 59.018 0.048 0.000 1.637 65 C CB -2.227 25.546 27.740 0.054 0.000 1.637 65 C HN 0.350 nan 8.230 nan 0.000 0.595 66 G N 1.873 110.640 108.800 -0.055 0.000 2.299 66 G HA2 0.435 4.394 3.960 -0.001 0.000 0.256 66 G HA3 0.435 4.394 3.960 -0.001 0.000 0.256 66 G C -0.403 174.464 174.900 -0.054 0.000 1.259 66 G CA 0.369 45.426 45.100 -0.071 0.000 0.943 66 G HN 0.903 nan 8.290 nan 0.000 0.479 67 M N 1.646 121.216 119.600 -0.050 0.000 3.213 67 M HA 0.651 5.130 4.480 -0.001 0.000 0.278 67 M C -1.129 175.155 176.300 -0.026 0.000 1.332 67 M CA -1.180 54.100 55.300 -0.033 0.000 0.810 67 M CB 1.788 34.355 32.600 -0.055 0.000 1.676 67 M HN 0.168 nan 8.290 nan 0.000 0.463 68 M N 2.530 122.119 119.600 -0.018 0.000 2.205 68 M HA 0.576 5.055 4.480 -0.001 0.000 0.344 68 M C -1.215 175.056 176.300 -0.049 0.000 1.085 68 M CA -0.648 54.648 55.300 -0.006 0.000 1.001 68 M CB 1.277 33.894 32.600 0.028 0.000 1.626 68 M HN 0.568 nan 8.290 nan 0.000 0.442 69 V N 4.007 123.892 119.914 -0.049 0.000 2.378 69 V HA 0.329 4.448 4.120 -0.001 0.000 0.288 69 V C 0.107 176.207 176.094 0.009 0.000 1.016 69 V CA -0.872 61.367 62.300 -0.102 0.000 0.840 69 V CB 1.213 32.902 31.823 -0.224 0.000 0.994 69 V HN 0.956 nan 8.190 nan 0.000 0.431 70 N N 4.890 123.599 118.700 0.014 0.000 2.705 70 N HA -0.220 4.519 4.740 -0.001 0.000 0.255 70 N C 0.713 176.269 175.510 0.076 0.000 1.008 70 N CA 1.057 54.150 53.050 0.072 0.000 0.742 70 N CB -1.039 37.542 38.487 0.157 0.000 0.906 70 N HN 0.880 nan 8.380 nan 0.000 0.541 71 N N -3.790 114.944 118.700 0.057 0.000 2.900 71 N HA -0.205 4.534 4.740 -0.001 0.000 0.240 71 N C -0.707 174.871 175.510 0.113 0.000 0.953 71 N CA 1.383 54.477 53.050 0.073 0.000 0.950 71 N CB -0.909 37.617 38.487 0.065 0.000 1.102 71 N HN 0.303 nan 8.380 nan 0.000 0.593 72 V N 1.144 121.126 119.914 0.113 0.000 2.483 72 V HA 0.419 4.538 4.120 -0.001 0.000 0.295 72 V C -2.149 173.993 176.094 0.080 0.000 1.035 72 V CA -1.479 60.907 62.300 0.142 0.000 0.896 72 V CB 1.939 33.852 31.823 0.149 0.000 0.986 72 V HN -0.159 nan 8.190 nan 0.000 0.447 73 P HA 0.423 nan 4.420 nan 0.000 0.276 73 P C -0.783 176.500 177.300 -0.028 0.000 1.253 73 P CA -0.172 62.937 63.100 0.016 0.000 0.766 73 P CB 0.454 32.156 31.700 0.002 0.000 0.845 74 K N 2.069 122.445 120.400 -0.040 0.000 2.548 74 K HA 0.489 4.808 4.320 -0.001 0.000 0.282 74 K C -0.976 175.574 176.600 -0.083 0.000 1.006 74 K CA -0.957 55.293 56.287 -0.062 0.000 0.892 74 K CB 1.546 34.010 32.500 -0.059 0.000 1.499 74 K HN 0.207 nan 8.250 nan 0.000 0.433 75 L N 1.936 123.102 121.223 -0.095 0.000 2.260 75 L HA 0.269 4.608 4.340 -0.001 0.000 0.289 75 L C 1.297 178.075 176.870 -0.154 0.000 1.057 75 L CA -0.293 54.486 54.840 -0.101 0.000 0.811 75 L CB 1.291 43.303 42.059 -0.078 0.000 1.184 75 L HN 0.934 nan 8.230 nan 0.000 0.429 76 A N 2.508 125.230 122.820 -0.163 0.000 1.986 76 A HA -0.228 4.091 4.320 -0.001 0.000 0.220 76 A C 2.085 179.503 177.584 -0.277 0.000 1.171 76 A CA 2.020 53.914 52.037 -0.237 0.000 0.640 76 A CB -0.834 18.020 19.000 -0.244 0.000 0.811 76 A HN 0.993 nan 8.150 nan 0.000 0.451 77 C N -2.272 116.911 119.300 -0.194 0.000 2.539 77 C HA 0.383 4.842 4.460 -0.001 0.000 0.271 77 C C 1.393 176.243 174.990 -0.234 0.000 1.412 77 C CA 0.593 59.506 59.018 -0.175 0.000 1.729 77 C CB -1.264 26.447 27.740 -0.048 0.000 1.739 77 C HN 0.489 nan 8.230 nan 0.000 0.570 78 K N 0.742 120.955 120.400 -0.313 0.000 2.826 78 K HA 0.224 4.543 4.320 -0.001 0.000 0.206 78 K C -0.761 175.501 176.600 -0.564 0.000 1.116 78 K CA 0.072 56.170 56.287 -0.315 0.000 1.045 78 K CB 0.387 32.854 32.500 -0.055 0.000 0.758 78 K HN 0.411 nan 8.250 nan 0.000 0.465 79 T N 0.732 114.749 114.554 -0.896 0.000 2.879 79 T HA 0.451 4.800 4.350 -0.001 0.000 0.290 79 T C -1.122 173.051 174.700 -0.878 0.000 0.993 79 T CA -0.399 61.322 62.100 -0.631 0.000 0.975 79 T CB 0.567 69.213 68.868 -0.371 0.000 0.981 79 T HN -0.009 nan 8.240 nan 0.000 0.439 80 F N 2.490 122.501 119.950 0.102 0.000 2.467 80 F HA 0.406 4.933 4.527 -0.001 0.000 0.336 80 F C 0.954 176.840 175.800 0.144 0.000 1.123 80 F CA -1.291 56.758 58.000 0.082 0.000 0.964 80 F CB 1.022 40.064 39.000 0.071 0.000 1.136 80 F HN 0.319 nan 8.300 nan 0.000 0.447 81 L N 2.626 123.939 121.223 0.151 0.000 2.263 81 L HA -0.210 4.130 4.340 -0.001 0.000 0.216 81 L C 2.628 179.508 176.870 0.018 0.000 1.111 81 L CA 1.420 56.260 54.840 0.001 0.000 0.773 81 L CB -0.971 40.926 42.059 -0.269 0.000 0.906 81 L HN 0.632 nan 8.230 nan 0.000 0.439 82 R N -0.425 120.185 120.500 0.183 0.000 2.170 82 R HA -0.165 4.174 4.340 -0.001 0.000 0.242 82 R C 0.627 176.984 176.300 0.096 0.000 1.145 82 R CA 1.809 58.023 56.100 0.190 0.000 0.984 82 R CB -0.639 29.769 30.300 0.180 0.000 0.869 82 R HN 0.368 nan 8.270 nan 0.000 0.455 83 D N -0.511 119.938 120.400 0.081 0.000 2.340 83 D HA 0.012 4.651 4.640 -0.001 0.000 0.217 83 D C -0.125 175.910 176.300 -0.441 0.000 1.081 83 D CA 0.336 54.246 54.000 -0.151 0.000 0.842 83 D CB 0.307 40.980 40.800 -0.211 0.000 0.934 83 D HN 0.366 nan 8.370 nan 0.000 0.511 84 Y N 0.490 120.754 120.300 -0.061 0.000 2.716 84 Y HA 0.057 4.607 4.550 -0.001 0.000 0.260 84 Y C 1.975 177.820 175.900 -0.092 0.000 1.141 84 Y CA -0.357 57.698 58.100 -0.075 0.000 1.168 84 Y CB 0.090 38.491 38.460 -0.099 0.000 1.189 84 Y HN -0.115 nan 8.280 nan 0.000 0.549 85 T N -3.650 110.897 114.554 -0.011 0.000 2.822 85 T HA -0.198 4.151 4.350 -0.001 0.000 0.270 85 T C 0.790 175.504 174.700 0.024 0.000 1.064 85 T CA 1.796 63.899 62.100 0.005 0.000 1.131 85 T CB -0.110 68.782 68.868 0.040 0.000 0.858 85 T HN 0.112 nan 8.240 nan 0.000 0.483 86 D N 1.764 122.176 120.400 0.020 0.000 2.460 86 D HA 0.473 5.113 4.640 -0.001 0.000 0.229 86 D C 0.835 177.165 176.300 0.051 0.000 1.170 86 D CA 0.639 54.657 54.000 0.029 0.000 0.827 86 D CB -0.096 40.711 40.800 0.011 0.000 0.973 86 D HN 0.777 nan 8.370 nan 0.000 0.496 87 G N 0.675 109.515 108.800 0.066 0.000 2.742 87 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.686 87 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.686 87 G C -0.967 173.999 174.900 0.110 0.000 1.220 87 G CA -0.863 44.284 45.100 0.079 0.000 0.783 87 G HN 0.115 nan 8.290 nan 0.000 0.646 88 M N 1.629 121.256 119.600 0.046 0.000 2.271 88 M HA 0.654 5.133 4.480 -0.001 0.000 0.285 88 M C -0.982 175.264 176.300 -0.091 0.000 1.059 88 M CA -0.879 54.409 55.300 -0.020 0.000 0.940 88 M CB 1.714 34.235 32.600 -0.132 0.000 1.636 88 M HN 0.555 nan 8.290 nan 0.000 0.460 89 K N 4.616 124.961 120.400 -0.091 0.000 2.483 89 K HA 0.626 4.946 4.320 -0.001 0.000 0.256 89 K C -1.934 174.591 176.600 -0.126 0.000 0.961 89 K CA -0.553 55.664 56.287 -0.117 0.000 0.873 89 K CB 1.554 34.016 32.500 -0.063 0.000 1.107 89 K HN 0.589 nan 8.250 nan 0.000 0.432 90 V N 3.972 123.797 119.914 -0.149 0.000 2.435 90 V HA 0.426 4.546 4.120 -0.001 0.000 0.290 90 V C -0.456 175.585 176.094 -0.089 0.000 1.030 90 V CA -0.639 61.582 62.300 -0.132 0.000 0.881 90 V CB 1.508 33.232 31.823 -0.165 0.000 0.983 90 V HN 0.837 nan 8.190 nan 0.000 0.445 91 E N 1.937 122.103 120.200 -0.056 0.000 2.416 91 E HA 0.753 5.103 4.350 -0.001 0.000 0.273 91 E C -0.682 175.920 176.600 0.003 0.000 0.935 91 E CA -1.062 55.325 56.400 -0.021 0.000 0.784 91 E CB 2.147 31.842 29.700 -0.007 0.000 1.301 91 E HN 0.787 nan 8.360 nan 0.000 0.454 92 A N 1.077 123.915 122.820 0.030 0.000 2.445 92 A HA 0.179 4.499 4.320 -0.001 0.000 0.242 92 A C -0.020 177.614 177.584 0.083 0.000 1.075 92 A CA -0.323 51.746 52.037 0.053 0.000 0.777 92 A CB 0.038 19.081 19.000 0.073 0.000 1.013 92 A HN 0.550 nan 8.150 nan 0.000 0.493 93 L N 2.361 123.640 121.223 0.093 0.000 2.852 93 L HA 0.184 4.523 4.340 -0.001 0.000 0.281 93 L C 1.079 178.124 176.870 0.292 0.000 1.110 93 L CA 0.954 55.893 54.840 0.165 0.000 1.030 93 L CB -1.199 40.938 42.059 0.128 0.000 1.405 93 L HN 0.884 nan 8.230 nan 0.000 0.464 94 A N 4.883 127.831 122.820 0.213 0.000 2.615 94 A HA 0.007 4.327 4.320 -0.001 0.000 0.230 94 A C 1.025 178.735 177.584 0.210 0.000 1.062 94 A CA 0.867 53.018 52.037 0.189 0.000 0.758 94 A CB -0.426 18.659 19.000 0.141 0.000 0.995 94 A HN 1.017 nan 8.150 nan 0.000 0.511 95 N N -1.507 117.271 118.700 0.129 0.000 2.780 95 N HA -0.163 4.576 4.740 -0.001 0.000 0.248 95 N C -1.398 174.060 175.510 -0.087 0.000 1.102 95 N CA 0.824 53.902 53.050 0.047 0.000 0.697 95 N CB -1.276 37.325 38.487 0.190 0.000 1.028 95 N HN 0.492 nan 8.380 nan 0.000 0.554 96 F N -0.123 119.941 119.950 0.190 0.000 2.622 96 F HA 0.350 4.876 4.527 -0.001 0.000 0.318 96 F C -2.176 173.679 175.800 0.091 0.000 1.135 96 F CA -1.871 56.231 58.000 0.170 0.000 1.015 96 F CB 1.273 40.361 39.000 0.147 0.000 1.275 96 F HN -0.230 nan 8.300 nan 0.000 0.457 97 P HA 0.179 nan 4.420 nan 0.000 0.267 97 P C -0.189 177.198 177.300 0.147 0.000 1.209 97 P CA 0.227 63.421 63.100 0.157 0.000 0.763 97 P CB 0.648 32.430 31.700 0.137 0.000 0.816 98 I N 3.992 124.612 120.570 0.084 0.000 2.389 98 I HA -0.029 4.141 4.170 -0.001 0.000 0.295 98 I C 1.715 177.952 176.117 0.201 0.000 1.117 98 I CA -0.021 61.340 61.300 0.100 0.000 1.317 98 I CB 0.274 38.273 38.000 -0.002 0.000 1.431 98 I HN 0.305 nan 8.210 nan 0.000 0.521 99 E N 5.306 125.617 120.200 0.185 0.000 2.047 99 E HA -0.007 4.343 4.350 -0.001 0.000 0.191 99 E C 0.796 177.529 176.600 0.222 0.000 0.987 99 E CA 1.005 57.518 56.400 0.188 0.000 0.799 99 E CB 0.196 29.958 29.700 0.103 0.000 0.752 99 E HN 0.484 nan 8.360 nan 0.000 0.449 100 R N 0.096 120.720 120.500 0.207 0.000 2.736 100 R HA 0.020 4.359 4.340 -0.001 0.000 0.250 100 R C -0.719 175.675 176.300 0.157 0.000 1.098 100 R CA -0.015 56.180 56.100 0.158 0.000 0.978 100 R CB 0.839 31.165 30.300 0.043 0.000 1.263 100 R HN -0.170 nan 8.270 nan 0.000 0.460 101 D N 1.708 122.212 120.400 0.174 0.000 4.186 101 D HA -0.312 4.327 4.640 -0.001 0.000 0.245 101 D C 0.961 177.334 176.300 0.123 0.000 0.660 101 D CA 2.565 56.648 54.000 0.137 0.000 0.950 101 D CB -0.453 40.406 40.800 0.097 0.000 0.415 101 D HN 0.605 nan 8.370 nan 0.000 0.358 102 L N 0.260 121.549 121.223 0.111 0.000 2.818 102 L HA 0.284 4.623 4.340 -0.001 0.000 0.243 102 L C -0.140 176.782 176.870 0.086 0.000 1.185 102 L CA -0.281 54.614 54.840 0.092 0.000 0.988 102 L CB 0.597 42.708 42.059 0.086 0.000 1.292 102 L HN -0.065 nan 8.230 nan 0.000 0.519 103 V N 0.710 120.674 119.914 0.083 0.000 2.483 103 V HA 0.468 4.587 4.120 -0.001 0.000 0.295 103 V C 0.165 176.283 176.094 0.040 0.000 1.035 103 V CA -0.741 61.586 62.300 0.045 0.000 0.896 103 V CB 2.182 34.026 31.823 0.036 0.000 0.986 103 V HN 0.046 nan 8.190 nan 0.000 0.447 104 V N 0.830 120.733 119.914 -0.019 0.000 3.046 104 V HA 0.679 4.799 4.120 -0.001 0.000 0.316 104 V C -0.622 175.437 176.094 -0.059 0.000 1.104 104 V CA -0.955 61.337 62.300 -0.013 0.000 1.006 104 V CB 2.114 33.910 31.823 -0.045 0.000 1.058 104 V HN 0.762 nan 8.190 nan 0.000 0.440 105 D N 2.460 122.878 120.400 0.030 0.000 2.365 105 D HA 0.362 5.001 4.640 -0.001 0.000 0.237 105 D C 0.702 177.010 176.300 0.013 0.000 1.190 105 D CA -0.233 53.797 54.000 0.050 0.000 0.867 105 D CB 0.918 41.799 40.800 0.136 0.000 1.050 105 D HN 0.521 nan 8.370 nan 0.000 0.491 106 M N 2.450 121.994 119.600 -0.094 0.000 2.568 106 M HA 0.014 4.493 4.480 -0.001 0.000 0.226 106 M C 1.435 177.803 176.300 0.115 0.000 1.148 106 M CA 0.272 55.497 55.300 -0.125 0.000 1.007 106 M CB -0.620 31.850 32.600 -0.218 0.000 1.651 106 M HN 0.335 nan 8.290 nan 0.000 0.488 107 T N -0.767 113.877 114.554 0.150 0.000 2.684 107 T HA -0.217 4.132 4.350 -0.001 0.000 0.267 107 T C 1.745 176.572 174.700 0.212 0.000 1.036 107 T CA 1.959 64.153 62.100 0.157 0.000 1.148 107 T CB -0.414 68.541 68.868 0.146 0.000 0.863 107 T HN 0.449 nan 8.240 nan 0.000 0.436 108 H N 0.351 119.567 119.070 0.244 0.000 2.353 108 H HA -0.029 4.527 4.556 -0.001 0.000 0.300 108 H C 1.860 177.319 175.328 0.218 0.000 1.090 108 H CA 1.389 57.593 56.048 0.260 0.000 1.327 108 H CB -0.557 29.435 29.762 0.383 0.000 1.383 108 H HN 0.350 nan 8.280 nan 0.000 0.508 109 F N 0.587 120.584 119.950 0.079 0.000 2.075 109 F HA -0.196 4.330 4.527 -0.001 0.000 0.297 109 F C 2.050 177.754 175.800 -0.160 0.000 1.113 109 F CA 1.356 59.259 58.000 -0.161 0.000 1.218 109 F CB -0.438 38.410 39.000 -0.252 0.000 0.984 109 F HN 0.136 nan 8.300 nan 0.000 0.472 110 I N 0.791 121.307 120.570 -0.090 0.000 2.127 110 I HA -0.300 3.869 4.170 -0.001 0.000 0.241 110 I C 2.346 178.336 176.117 -0.212 0.000 1.075 110 I CA 1.744 62.947 61.300 -0.162 0.000 1.334 110 I CB -1.646 36.347 38.000 -0.012 0.000 1.040 110 I HN 0.300 nan 8.210 nan 0.000 0.405 111 E N 0.777 120.893 120.200 -0.139 0.000 2.058 111 E HA -0.191 4.158 4.350 -0.001 0.000 0.194 111 E C 2.304 178.779 176.600 -0.208 0.000 0.997 111 E CA 1.878 58.200 56.400 -0.129 0.000 0.801 111 E CB -0.111 29.550 29.700 -0.065 0.000 0.746 111 E HN 0.400 nan 8.360 nan 0.000 0.450 112 S N 0.894 116.396 115.700 -0.330 0.000 2.383 112 S HA -0.163 4.306 4.470 -0.001 0.000 0.229 112 S C 1.888 176.300 174.600 -0.315 0.000 1.030 112 S CA 0.737 58.739 58.200 -0.330 0.000 1.002 112 S CB -0.192 62.776 63.200 -0.387 0.000 0.829 112 S HN 0.109 nan 8.310 nan 0.000 0.467 113 L N 1.950 122.907 121.223 -0.445 0.000 2.027 113 L HA -0.057 4.283 4.340 -0.001 0.000 0.206 113 L C 2.217 178.951 176.870 -0.227 0.000 1.074 113 L CA 1.722 56.318 54.840 -0.408 0.000 0.745 113 L CB -0.711 40.993 42.059 -0.591 0.000 0.898 113 L HN 0.281 nan 8.230 nan 0.000 0.433 114 E N -0.610 119.482 120.200 -0.181 0.000 2.051 114 E HA -0.228 4.121 4.350 -0.001 0.000 0.192 114 E C 2.168 178.706 176.600 -0.103 0.000 0.991 114 E CA 1.074 57.415 56.400 -0.098 0.000 0.799 114 E CB -0.428 29.235 29.700 -0.060 0.000 0.748 114 E HN 0.562 nan 8.360 nan 0.000 0.449 115 A N 1.795 124.547 122.820 -0.112 0.000 2.023 115 A HA -0.226 4.093 4.320 -0.001 0.000 0.223 115 A C 2.013 179.533 177.584 -0.106 0.000 1.180 115 A CA 1.531 53.512 52.037 -0.093 0.000 0.659 115 A CB -0.642 18.302 19.000 -0.093 0.000 0.817 115 A HN 0.212 nan 8.150 nan 0.000 0.466 116 I N -1.750 118.735 120.570 -0.143 0.000 3.793 116 I HA 0.053 4.222 4.170 -0.001 0.000 0.315 116 I C 0.113 176.074 176.117 -0.261 0.000 1.275 116 I CA 0.374 61.579 61.300 -0.159 0.000 1.214 116 I CB -1.514 36.404 38.000 -0.137 0.000 1.018 116 I HN 0.308 nan 8.210 nan 0.000 0.439 117 K N 1.465 121.672 120.400 -0.322 0.000 3.939 117 K HA -0.115 4.204 4.320 -0.001 0.000 0.281 117 K C -2.315 173.638 176.600 -1.079 0.000 0.981 117 K CA -0.084 55.786 56.287 -0.696 0.000 0.833 117 K CB -1.189 30.960 32.500 -0.585 0.000 1.501 117 K HN 0.266 nan 8.250 nan 0.000 0.445 118 P HA 0.082 nan 4.420 nan 0.000 0.266 118 P C -1.087 175.673 177.300 -0.899 0.000 1.586 118 P CA 0.285 62.966 63.100 -0.698 0.000 1.088 118 P CB -0.208 31.436 31.700 -0.093 0.000 1.584 119 Y N 0.962 120.433 120.300 -1.381 0.000 2.889 119 Y HA 0.314 4.864 4.550 -0.001 0.000 0.379 119 Y C -0.811 174.692 175.900 -0.663 0.000 1.179 119 Y CA -1.658 55.935 58.100 -0.846 0.000 1.178 119 Y CB -0.088 38.170 38.460 -0.336 0.000 1.460 119 Y HN -0.057 nan 8.280 nan 0.000 0.472 120 I N 3.034 123.612 120.570 0.014 0.000 2.779 120 I HA 0.295 4.464 4.170 -0.001 0.000 0.285 120 I C -0.022 176.155 176.117 0.101 0.000 1.134 120 I CA -0.096 61.228 61.300 0.039 0.000 1.398 120 I CB 0.529 38.563 38.000 0.057 0.000 1.404 120 I HN 0.594 nan 8.210 nan 0.000 0.587 121 I N 3.027 123.627 120.570 0.050 0.000 2.586 121 I HA 0.355 4.524 4.170 -0.001 0.000 0.288 121 I C 0.490 176.660 176.117 0.088 0.000 1.147 121 I CA -0.215 61.134 61.300 0.081 0.000 1.047 121 I CB 1.858 39.896 38.000 0.064 0.000 1.244 121 I HN 0.802 nan 8.210 nan 0.000 0.429 122 G N 4.322 113.179 108.800 0.096 0.000 2.218 122 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.216 122 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.216 122 G C 0.123 175.132 174.900 0.181 0.000 0.994 122 G CA -0.449 44.735 45.100 0.140 0.000 0.637 122 G HN 0.536 nan 8.290 nan 0.000 0.505 123 N N 1.418 120.201 118.700 0.138 0.000 2.469 123 N HA 0.447 5.186 4.740 -0.001 0.000 0.239 123 N C 1.662 177.211 175.510 0.066 0.000 1.053 123 N CA 0.575 53.699 53.050 0.124 0.000 0.937 123 N CB 1.207 39.734 38.487 0.068 0.000 1.163 123 N HN 0.383 nan 8.380 nan 0.000 0.509 124 S N 2.614 118.349 115.700 0.059 0.000 2.428 124 S HA -0.076 4.393 4.470 -0.001 0.000 0.230 124 S C 1.057 175.672 174.600 0.025 0.000 1.014 124 S CA 0.072 58.291 58.200 0.032 0.000 0.957 124 S CB -0.005 63.209 63.200 0.024 0.000 0.784 124 S HN 0.617 nan 8.310 nan 0.000 0.499 125 R N 3.343 123.862 120.500 0.032 0.000 2.695 125 R HA -0.060 4.279 4.340 -0.001 0.000 0.304 125 R C 0.107 176.417 176.300 0.016 0.000 0.836 125 R CA 0.871 56.985 56.100 0.024 0.000 1.135 125 R CB -0.235 30.082 30.300 0.030 0.000 0.882 125 R HN 0.568 nan 8.270 nan 0.000 0.413 126 T N 1.609 116.169 114.554 0.011 0.000 2.732 126 T HA 0.329 4.679 4.350 -0.001 0.000 0.287 126 T C 1.475 176.179 174.700 0.006 0.000 0.993 126 T CA -0.395 61.709 62.100 0.006 0.000 0.966 126 T CB 1.271 70.141 68.868 0.004 0.000 1.047 126 T HN 0.617 nan 8.240 nan 0.000 0.527 127 A N 1.134 123.956 122.820 0.003 0.000 1.873 127 A HA -0.081 4.238 4.320 -0.001 0.000 0.215 127 A C 1.940 179.527 177.584 0.004 0.000 1.186 127 A CA 1.495 53.534 52.037 0.003 0.000 0.616 127 A CB -1.100 17.900 19.000 0.001 0.000 0.823 127 A HN 0.976 nan 8.150 nan 0.000 0.442 128 D N -0.069 120.333 120.400 0.003 0.000 2.407 128 D HA -0.174 4.465 4.640 -0.001 0.000 0.234 128 D C 1.265 177.568 176.300 0.005 0.000 1.029 128 D CA 0.896 54.898 54.000 0.003 0.000 0.937 128 D CB -0.379 40.422 40.800 0.002 0.000 0.882 128 D HN 0.708 nan 8.370 nan 0.000 0.531 129 Q N 0.159 119.963 119.800 0.007 0.000 2.391 129 Q HA 0.324 4.664 4.340 -0.001 0.000 0.211 129 Q C 1.187 177.192 176.000 0.009 0.000 0.908 129 Q CA 0.490 56.298 55.803 0.008 0.000 0.920 129 Q CB 1.168 29.913 28.738 0.011 0.000 1.056 129 Q HN 0.394 nan 8.270 nan 0.000 0.523 130 G N 1.145 109.951 108.800 0.009 0.000 2.342 130 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.220 130 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.220 130 G C -0.589 174.318 174.900 0.011 0.000 1.243 130 G CA -0.467 44.638 45.100 0.010 0.000 1.083 130 G HN 0.158 nan 8.290 nan 0.000 0.500 131 T N -0.599 113.962 114.554 0.012 0.000 2.859 131 T HA 0.616 4.965 4.350 -0.001 0.000 0.281 131 T C 0.125 174.834 174.700 0.015 0.000 1.005 131 T CA -0.685 61.423 62.100 0.013 0.000 1.025 131 T CB 1.425 70.300 68.868 0.013 0.000 0.977 131 T HN 0.680 nan 8.240 nan 0.000 0.458 132 N N 2.414 121.123 118.700 0.015 0.000 2.357 132 N HA 0.013 4.752 4.740 -0.001 0.000 0.257 132 N C -0.096 175.426 175.510 0.019 0.000 1.250 132 N CA -0.057 53.004 53.050 0.017 0.000 0.862 132 N CB 0.411 38.904 38.487 0.010 0.000 1.066 132 N HN 0.560 nan 8.380 nan 0.000 0.468 133 I N 2.368 122.951 120.570 0.022 0.000 2.372 133 I HA -0.019 4.150 4.170 -0.001 0.000 0.298 133 I C 0.750 176.883 176.117 0.027 0.000 1.137 133 I CA 0.449 61.762 61.300 0.023 0.000 1.314 133 I CB -0.421 37.592 38.000 0.022 0.000 1.444 133 I HN 0.384 nan 8.210 nan 0.000 0.541 134 Q N 5.245 125.062 119.800 0.029 0.000 2.425 134 Q HA 0.263 4.602 4.340 -0.001 0.000 0.254 134 Q C -0.364 175.658 176.000 0.038 0.000 1.032 134 Q CA -0.485 55.342 55.803 0.039 0.000 0.798 134 Q CB 1.016 29.785 28.738 0.052 0.000 1.210 134 Q HN 0.578 nan 8.270 nan 0.000 0.491 135 T N 5.556 120.131 114.554 0.035 0.000 2.939 135 T HA 0.008 4.358 4.350 -0.001 0.000 0.319 135 T C -1.545 173.172 174.700 0.027 0.000 1.082 135 T CA -0.874 61.242 62.100 0.028 0.000 1.133 135 T CB 0.535 69.419 68.868 0.027 0.000 1.019 135 T HN 0.553 nan 8.240 nan 0.000 0.548 136 P HA -0.124 nan 4.420 nan 0.000 0.216 136 P C 1.372 178.676 177.300 0.006 0.000 1.153 136 P CA 1.197 64.303 63.100 0.009 0.000 0.848 136 P CB -0.101 31.603 31.700 0.007 0.000 0.787 137 A N -0.050 122.776 122.820 0.011 0.000 2.084 137 A HA -0.236 4.083 4.320 -0.001 0.000 0.221 137 A C 2.282 179.880 177.584 0.024 0.000 1.161 137 A CA 1.638 53.682 52.037 0.012 0.000 0.653 137 A CB -1.187 17.823 19.000 0.015 0.000 0.802 137 A HN 0.297 nan 8.150 nan 0.000 0.457 138 Q N -1.519 118.305 119.800 0.039 0.000 2.204 138 Q HA 0.127 4.467 4.340 -0.001 0.000 0.198 138 Q C 2.114 178.175 176.000 0.101 0.000 0.946 138 Q CA 0.951 56.799 55.803 0.075 0.000 0.859 138 Q CB -0.142 28.648 28.738 0.086 0.000 0.946 138 Q HN 0.685 nan 8.270 nan 0.000 0.474 139 M N 0.345 119.965 119.600 0.033 0.000 2.213 139 M HA -0.136 4.343 4.480 -0.001 0.000 0.263 139 M C 2.277 178.369 176.300 -0.347 0.000 1.062 139 M CA 1.215 56.400 55.300 -0.192 0.000 1.105 139 M CB -0.265 32.210 32.600 -0.208 0.000 1.385 139 M HN 0.249 nan 8.290 nan 0.000 0.417 140 A N 0.459 123.209 122.820 -0.117 0.000 2.032 140 A HA -0.199 4.120 4.320 -0.001 0.000 0.221 140 A C 2.069 179.602 177.584 -0.084 0.000 1.165 140 A CA 1.547 53.530 52.037 -0.090 0.000 0.645 140 A CB -0.478 18.495 19.000 -0.044 0.000 0.807 140 A HN 0.312 nan 8.150 nan 0.000 0.453 141 K N -1.056 119.338 120.400 -0.010 0.000 2.097 141 K HA -0.149 4.170 4.320 -0.001 0.000 0.206 141 K C 1.556 178.238 176.600 0.137 0.000 1.049 141 K CA 2.012 58.350 56.287 0.085 0.000 0.933 141 K CB -0.469 32.123 32.500 0.154 0.000 0.717 141 K HN 0.937 nan 8.250 nan 0.000 0.442 142 Y N -3.564 116.747 120.300 0.019 0.000 2.471 142 Y HA 0.293 4.842 4.550 -0.001 0.000 0.249 142 Y C 1.965 177.879 175.900 0.024 0.000 1.116 142 Y CA -0.419 57.720 58.100 0.065 0.000 1.240 142 Y CB -0.389 38.048 38.460 -0.039 0.000 1.251 142 Y HN -0.039 nan 8.280 nan 0.000 0.527 143 H N 2.130 120.775 119.070 -0.709 0.000 2.255 143 H HA -0.281 4.274 4.556 -0.001 0.000 0.290 143 H C 2.030 177.172 175.328 -0.311 0.000 1.087 143 H CA 2.677 58.400 56.048 -0.542 0.000 1.213 143 H CB -0.408 29.090 29.762 -0.439 0.000 1.349 143 H HN 0.649 nan 8.280 nan 0.000 0.487 144 Q N -0.508 119.165 119.800 -0.211 0.000 2.152 144 Q HA -0.180 4.160 4.340 -0.001 0.000 0.206 144 Q C 2.048 177.914 176.000 -0.223 0.000 0.985 144 Q CA 2.009 57.626 55.803 -0.311 0.000 0.863 144 Q CB -0.232 28.186 28.738 -0.533 0.000 0.904 144 Q HN 0.385 nan 8.270 nan 0.000 0.422 145 F N 0.183 120.151 119.950 0.031 0.000 2.699 145 F HA -0.002 4.524 4.527 -0.001 0.000 0.298 145 F C 2.283 178.104 175.800 0.034 0.000 1.154 145 F CA 0.919 58.939 58.000 0.034 0.000 1.457 145 F CB -0.169 38.837 39.000 0.010 0.000 1.106 145 F HN 0.142 nan 8.300 nan 0.000 0.585 146 S N -1.053 114.751 115.700 0.173 0.000 2.575 146 S HA 0.166 4.636 4.470 -0.001 0.000 0.215 146 S C 1.927 176.580 174.600 0.089 0.000 0.966 146 S CA 0.309 58.572 58.200 0.106 0.000 0.911 146 S CB -0.447 62.798 63.200 0.074 0.000 0.780 146 S HN 0.265 nan 8.310 nan 0.000 0.514 147 G N 0.195 109.055 108.800 0.099 0.000 3.088 147 G HA2 0.124 4.084 3.960 -0.001 0.000 0.212 147 G HA3 0.124 4.084 3.960 -0.001 0.000 0.212 147 G C 0.290 175.234 174.900 0.073 0.000 1.173 147 G CA -0.367 44.781 45.100 0.081 0.000 0.779 147 G HN 0.536 nan 8.290 nan 0.000 0.540 148 C N 1.462 120.817 119.300 0.092 0.000 2.648 148 C HA 0.221 4.680 4.460 -0.001 0.000 0.415 148 C C 1.971 177.005 174.990 0.073 0.000 1.366 148 C CA -0.463 58.609 59.018 0.090 0.000 1.756 148 C CB -0.614 27.206 27.740 0.133 0.000 2.549 148 C HN 0.594 nan 8.230 nan 0.000 0.597 149 I N 1.561 122.157 120.570 0.044 0.000 3.875 149 I HA 0.224 4.393 4.170 -0.001 0.000 0.329 149 I C 0.412 176.537 176.117 0.013 0.000 1.295 149 I CA 0.102 61.418 61.300 0.027 0.000 1.129 149 I CB -0.484 37.518 38.000 0.003 0.000 1.008 149 I HN 0.679 nan 8.210 nan 0.000 0.413 150 N N 1.063 119.786 118.700 0.038 0.000 2.747 150 N HA -0.217 4.522 4.740 -0.001 0.000 0.249 150 N C 1.335 176.674 175.510 -0.285 0.000 1.107 150 N CA 1.146 54.184 53.050 -0.020 0.000 0.707 150 N CB -2.226 36.342 38.487 0.136 0.000 1.054 150 N HN 0.879 nan 8.380 nan 0.000 0.555 151 C N -2.275 116.905 119.300 -0.200 0.000 2.398 151 C HA 0.138 4.597 4.460 -0.001 0.000 0.276 151 C C 2.138 176.909 174.990 -0.365 0.000 1.222 151 C CA 1.132 60.018 59.018 -0.220 0.000 1.746 151 C CB -1.187 26.477 27.740 -0.127 0.000 2.039 151 C HN 1.171 nan 8.230 nan 0.000 0.470 152 G N 0.434 108.985 108.800 -0.415 0.000 2.132 152 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.234 152 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.234 152 G C 0.459 175.335 174.900 -0.041 0.000 0.989 152 G CA 0.426 45.257 45.100 -0.449 0.000 0.676 152 G HN 0.616 nan 8.290 nan 0.000 0.522 153 L N 0.206 121.409 121.223 -0.033 0.000 2.156 153 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 153 L C 3.286 180.183 176.870 0.045 0.000 1.095 153 L CA 1.880 56.723 54.840 0.006 0.000 0.770 153 L CB -0.695 41.333 42.059 -0.052 0.000 0.914 153 L HN 0.721 nan 8.230 nan 0.000 0.439 154 C N -2.331 117.014 119.300 0.075 0.000 2.432 154 C HA -0.141 4.318 4.460 -0.001 0.000 0.280 154 C C 2.472 177.494 174.990 0.053 0.000 1.353 154 C CA -0.233 58.818 59.018 0.055 0.000 1.766 154 C CB -1.521 26.254 27.740 0.058 0.000 1.924 154 C HN 0.400 nan 8.230 nan 0.000 0.509 155 Y N 2.030 122.263 120.300 -0.112 0.000 2.373 155 Y HA 0.190 4.739 4.550 -0.001 0.000 0.293 155 Y C 2.747 178.571 175.900 -0.127 0.000 1.129 155 Y CA 1.129 59.040 58.100 -0.315 0.000 1.226 155 Y CB -0.676 37.450 38.460 -0.557 0.000 1.000 155 Y HN 0.368 nan 8.280 nan 0.000 0.549 156 A N -0.974 121.951 122.820 0.174 0.000 2.218 156 A HA 0.342 4.661 4.320 -0.001 0.000 0.209 156 A C 2.133 179.835 177.584 0.196 0.000 1.168 156 A CA 0.940 53.092 52.037 0.191 0.000 0.804 156 A CB -0.579 18.547 19.000 0.210 0.000 0.834 156 A HN 0.290 nan 8.150 nan 0.000 0.482 157 A N -1.640 121.287 122.820 0.178 0.000 2.063 157 A HA 0.191 4.511 4.320 -0.001 0.000 0.211 157 A C 1.109 178.895 177.584 0.337 0.000 1.177 157 A CA 0.504 52.719 52.037 0.297 0.000 0.759 157 A CB -0.682 18.346 19.000 0.047 0.000 0.857 157 A HN 0.533 nan 8.150 nan 0.000 0.468 158 C N 1.649 121.079 119.300 0.217 0.000 2.555 158 C HA 0.447 4.906 4.460 -0.001 0.000 0.385 158 C C -1.013 174.110 174.990 0.222 0.000 1.296 158 C CA -1.446 57.703 59.018 0.217 0.000 1.757 158 C CB 0.363 28.225 27.740 0.203 0.000 2.445 158 C HN 0.389 nan 8.230 nan 0.000 0.571 159 P HA -0.117 nan 4.420 nan 0.000 0.216 159 P C 1.482 178.826 177.300 0.073 0.000 1.153 159 P CA 1.246 64.402 63.100 0.094 0.000 0.844 159 P CB 0.023 31.752 31.700 0.048 0.000 0.787 160 Q N -1.309 118.524 119.800 0.054 0.000 2.112 160 Q HA -0.191 4.148 4.340 -0.001 0.000 0.206 160 Q C 2.058 178.110 176.000 0.086 0.000 0.987 160 Q CA 1.432 57.210 55.803 -0.041 0.000 0.858 160 Q CB -1.377 27.202 28.738 -0.263 0.000 0.905 160 Q HN 0.309 nan 8.270 nan 0.000 0.420 161 F N 0.872 120.917 119.950 0.157 0.000 2.084 161 F HA -0.047 4.479 4.527 -0.002 0.000 0.296 161 F C 2.181 178.023 175.800 0.070 0.000 1.111 161 F CA 1.765 59.908 58.000 0.238 0.000 1.224 161 F CB -0.735 38.357 39.000 0.153 0.000 0.991 161 F HN 0.125 nan 8.300 nan 0.000 0.471 162 G N 0.513 109.340 108.800 0.044 0.000 2.462 162 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.220 162 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.220 162 G C 1.724 176.540 174.900 -0.141 0.000 1.121 162 G CA 1.209 46.250 45.100 -0.097 0.000 0.758 162 G HN 0.453 nan 8.290 nan 0.000 0.559 163 L N -0.570 120.597 121.223 -0.094 0.000 2.145 163 L HA 0.158 4.497 4.340 -0.001 0.000 0.201 163 L C 0.913 177.713 176.870 -0.117 0.000 1.075 163 L CA 0.459 55.246 54.840 -0.088 0.000 0.773 163 L CB 0.015 42.038 42.059 -0.060 0.000 0.936 163 L HN 0.181 nan 8.230 nan 0.000 0.451 164 N N -0.028 118.600 118.700 -0.119 0.000 2.800 164 N HA 0.196 4.936 4.740 -0.001 0.000 0.240 164 N C -2.228 173.189 175.510 -0.156 0.000 1.096 164 N CA -2.062 50.931 53.050 -0.096 0.000 0.877 164 N CB 1.271 39.740 38.487 -0.030 0.000 1.138 164 N HN -0.200 nan 8.380 nan 0.000 0.509 165 P HA -0.030 nan 4.420 nan 0.000 0.236 165 P C -0.036 177.072 177.300 -0.321 0.000 1.172 165 P CA 1.041 63.797 63.100 -0.573 0.000 0.759 165 P CB 0.265 31.670 31.700 -0.492 0.000 0.843 166 E N -2.165 118.022 120.200 -0.022 0.000 2.481 166 E HA 0.048 4.397 4.350 -0.001 0.000 0.198 166 E C 0.154 176.976 176.600 0.371 0.000 1.027 166 E CA -0.460 56.038 56.400 0.165 0.000 0.900 166 E CB -0.022 29.747 29.700 0.114 0.000 0.993 166 E HN 0.163 nan 8.360 nan 0.000 0.482 167 F N 2.588 122.667 119.950 0.214 0.000 2.541 167 F HA 0.036 4.563 4.527 -0.001 0.000 0.378 167 F C 1.263 177.290 175.800 0.378 0.000 1.068 167 F CA -1.034 57.112 58.000 0.243 0.000 1.199 167 F CB 0.357 39.486 39.000 0.216 0.000 1.091 167 F HN -0.066 nan 8.300 nan 0.000 0.555 168 I N 3.508 124.123 120.570 0.076 0.000 2.567 168 I HA 0.178 4.347 4.170 -0.001 0.000 0.257 168 I C 0.955 176.859 176.117 -0.355 0.000 1.184 168 I CA 0.821 62.064 61.300 -0.095 0.000 1.451 168 I CB -1.155 36.797 38.000 -0.080 0.000 1.089 168 I HN 0.840 nan 8.210 nan 0.000 0.441 169 G N 1.441 109.504 108.800 -1.227 0.000 2.662 169 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.686 169 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.686 169 G C -2.120 172.265 174.900 -0.859 0.000 1.271 169 G CA -0.265 43.985 45.100 -1.416 0.000 0.816 169 G HN 0.090 nan 8.290 nan 0.000 0.608 170 P HA -0.046 nan 4.420 nan 0.000 0.215 170 P C 2.045 179.313 177.300 -0.053 0.000 1.157 170 P CA 2.653 65.592 63.100 -0.268 0.000 0.859 170 P CB -0.054 31.526 31.700 -0.199 0.000 0.786 171 A N 0.899 123.832 122.820 0.189 0.000 1.858 171 A HA -0.071 4.248 4.320 -0.001 0.000 0.216 171 A C 2.584 180.241 177.584 0.122 0.000 1.190 171 A CA 2.454 54.664 52.037 0.287 0.000 0.617 171 A CB -1.700 17.656 19.000 0.594 0.000 0.827 171 A HN 0.216 nan 8.150 nan 0.000 0.443 172 A N 0.185 123.055 122.820 0.084 0.000 1.884 172 A HA -0.215 4.104 4.320 -0.001 0.000 0.219 172 A C 2.131 179.670 177.584 -0.076 0.000 1.197 172 A CA 1.920 53.910 52.037 -0.078 0.000 0.637 172 A CB -0.804 18.121 19.000 -0.126 0.000 0.827 172 A HN 0.555 nan 8.150 nan 0.000 0.450 173 I N -0.738 119.773 120.570 -0.099 0.000 2.315 173 I HA -0.200 3.970 4.170 -0.001 0.000 0.248 173 I C 2.545 178.611 176.117 -0.084 0.000 1.117 173 I CA 1.648 62.882 61.300 -0.109 0.000 1.404 173 I CB -0.890 37.022 38.000 -0.148 0.000 1.071 173 I HN 0.271 nan 8.210 nan 0.000 0.419 174 T N 1.477 115.998 114.554 -0.055 0.000 2.684 174 T HA -0.182 4.167 4.350 -0.001 0.000 0.267 174 T C 1.932 176.635 174.700 0.006 0.000 1.036 174 T CA 1.277 63.353 62.100 -0.041 0.000 1.148 174 T CB -0.382 68.521 68.868 0.058 0.000 0.863 174 T HN 0.117 nan 8.240 nan 0.000 0.436 175 L N 1.260 122.506 121.223 0.040 0.000 2.012 175 L HA -0.072 4.267 4.340 -0.001 0.000 0.210 175 L C 2.738 179.668 176.870 0.100 0.000 1.073 175 L CA 1.927 56.810 54.840 0.072 0.000 0.748 175 L CB -1.064 41.040 42.059 0.075 0.000 0.891 175 L HN 0.274 nan 8.230 nan 0.000 0.431 176 A N -1.694 121.154 122.820 0.048 0.000 1.908 176 A HA -0.327 3.992 4.320 -0.001 0.000 0.218 176 A C 2.301 179.926 177.584 0.067 0.000 1.181 176 A CA 2.014 54.075 52.037 0.040 0.000 0.627 176 A CB -0.961 18.022 19.000 -0.029 0.000 0.818 176 A HN 0.650 nan 8.150 nan 0.000 0.445 177 H N -0.163 118.832 119.070 -0.126 0.000 2.389 177 H HA -0.062 4.493 4.556 -0.001 0.000 0.299 177 H C 2.171 177.418 175.328 -0.135 0.000 1.081 177 H CA 1.683 57.615 56.048 -0.195 0.000 1.345 177 H CB -0.214 29.305 29.762 -0.406 0.000 1.393 177 H HN 0.396 nan 8.280 nan 0.000 0.520 178 R N -0.122 120.310 120.500 -0.113 0.000 2.103 178 R HA -0.194 4.146 4.340 -0.001 0.000 0.242 178 R C 1.512 177.638 176.300 -0.290 0.000 1.142 178 R CA 1.899 57.921 56.100 -0.131 0.000 0.960 178 R CB -0.799 29.432 30.300 -0.114 0.000 0.858 178 R HN 0.424 nan 8.270 nan 0.000 0.439 179 Y N 0.893 121.113 120.300 -0.133 0.000 2.286 179 Y HA 0.022 4.571 4.550 -0.001 0.000 0.293 179 Y C 2.301 178.100 175.900 -0.169 0.000 1.124 179 Y CA 1.110 59.098 58.100 -0.187 0.000 1.178 179 Y CB -0.268 38.092 38.460 -0.167 0.000 1.010 179 Y HN 0.166 nan 8.280 nan 0.000 0.536 180 N N 0.191 118.916 118.700 0.042 0.000 2.223 180 N HA -0.145 4.594 4.740 -0.001 0.000 0.185 180 N C 1.322 176.821 175.510 -0.017 0.000 1.016 180 N CA 1.124 54.188 53.050 0.024 0.000 0.863 180 N CB -0.121 38.405 38.487 0.065 0.000 0.983 180 N HN 0.420 nan 8.380 nan 0.000 0.429 181 E N 0.650 120.806 120.200 -0.073 0.000 2.435 181 E HA -0.043 4.306 4.350 -0.001 0.000 0.195 181 E C -0.157 176.377 176.600 -0.111 0.000 1.029 181 E CA 0.118 56.478 56.400 -0.066 0.000 0.865 181 E CB -0.138 29.502 29.700 -0.100 0.000 0.833 181 E HN 0.250 nan 8.360 nan 0.000 0.510 182 D N 1.127 121.334 120.400 -0.323 0.000 2.339 182 D HA -0.029 4.610 4.640 -0.001 0.000 0.256 182 D C 0.680 176.826 176.300 -0.257 0.000 1.214 182 D CA -0.050 53.620 54.000 -0.552 0.000 0.877 182 D CB 0.734 41.044 40.800 -0.818 0.000 1.111 182 D HN -0.141 nan 8.370 nan 0.000 0.478 183 S N 3.422 119.042 115.700 -0.134 0.000 2.988 183 S HA -0.027 4.442 4.470 -0.001 0.000 0.237 183 S C 0.992 175.502 174.600 -0.149 0.000 0.989 183 S CA 0.220 58.369 58.200 -0.084 0.000 1.054 183 S CB -0.150 63.051 63.200 0.003 0.000 0.818 183 S HN 0.520 nan 8.310 nan 0.000 0.526 184 R N 0.085 120.444 120.500 -0.235 0.000 2.544 184 R HA 0.287 4.626 4.340 -0.001 0.000 0.303 184 R C -0.057 176.011 176.300 -0.388 0.000 0.939 184 R CA -0.045 55.902 56.100 -0.255 0.000 1.102 184 R CB 0.415 30.634 30.300 -0.135 0.000 1.440 184 R HN 0.509 nan 8.270 nan 0.000 0.532 185 D N -0.038 120.137 120.400 -0.376 0.000 2.193 185 D HA 0.090 4.730 4.640 -0.001 0.000 0.249 185 D C -0.359 175.684 176.300 -0.428 0.000 1.034 185 D CA -0.122 53.710 54.000 -0.280 0.000 0.902 185 D CB 1.023 41.771 40.800 -0.087 0.000 1.182 185 D HN 0.261 nan 8.370 nan 0.000 0.436 186 H N 0.619 119.691 119.070 0.004 0.000 2.904 186 H HA 0.290 4.846 4.556 -0.001 0.000 0.242 186 H C 0.457 175.783 175.328 -0.003 0.000 1.193 186 H CA -0.441 55.608 56.048 0.003 0.000 0.946 186 H CB 1.312 31.077 29.762 0.006 0.000 2.135 186 H HN 0.443 nan 8.280 nan 0.000 0.652 187 G N 0.610 109.450 108.800 0.067 0.000 4.222 187 G HA2 0.002 3.962 3.960 -0.001 0.000 0.301 187 G HA3 0.002 3.962 3.960 -0.001 0.000 0.301 187 G C 1.077 175.972 174.900 -0.007 0.000 1.171 187 G CA -0.301 44.811 45.100 0.019 0.000 0.937 187 G HN 0.181 nan 8.290 nan 0.000 0.557 188 K N 0.770 121.183 120.400 0.022 0.000 2.009 188 K HA -0.146 4.173 4.320 -0.001 0.000 0.210 188 K C 2.295 178.898 176.600 0.005 0.000 1.049 188 K CA 1.433 57.729 56.287 0.015 0.000 0.929 188 K CB 0.048 32.570 32.500 0.038 0.000 0.714 188 K HN 0.132 nan 8.250 nan 0.000 0.440 189 K N 1.150 121.559 120.400 0.014 0.000 2.089 189 K HA -0.152 4.167 4.320 -0.001 0.000 0.210 189 K C 1.791 178.389 176.600 -0.003 0.000 1.048 189 K CA 1.591 57.885 56.287 0.011 0.000 0.926 189 K CB -0.161 32.347 32.500 0.013 0.000 0.714 189 K HN 0.220 nan 8.250 nan 0.000 0.448 190 E N 0.433 120.623 120.200 -0.016 0.000 2.515 190 E HA -0.106 4.243 4.350 -0.001 0.000 0.201 190 E C 1.271 177.838 176.600 -0.054 0.000 1.071 190 E CA 0.659 57.039 56.400 -0.033 0.000 0.880 190 E CB 0.129 29.802 29.700 -0.046 0.000 0.828 190 E HN 0.367 nan 8.360 nan 0.000 0.540 191 R N -1.184 119.288 120.500 -0.046 0.000 2.310 191 R HA 0.197 4.536 4.340 -0.001 0.000 0.199 191 R C 2.120 178.408 176.300 -0.020 0.000 0.891 191 R CA -0.221 55.849 56.100 -0.051 0.000 1.060 191 R CB -0.044 30.217 30.300 -0.066 0.000 1.188 191 R HN 0.053 nan 8.270 nan 0.000 0.607 192 M N 1.562 121.162 119.600 -0.000 0.000 2.088 192 M HA -0.163 4.317 4.480 -0.001 0.000 0.256 192 M C 2.504 178.830 176.300 0.043 0.000 1.071 192 M CA 2.091 57.406 55.300 0.025 0.000 1.097 192 M CB -1.271 31.352 32.600 0.039 0.000 1.315 192 M HN 0.194 nan 8.290 nan 0.000 0.406 193 A N -0.160 122.681 122.820 0.035 0.000 1.915 193 A HA -0.252 4.067 4.320 -0.001 0.000 0.220 193 A C 2.195 179.811 177.584 0.054 0.000 1.198 193 A CA 1.943 54.006 52.037 0.044 0.000 0.647 193 A CB -0.742 18.274 19.000 0.027 0.000 0.825 193 A HN 0.587 nan 8.150 nan 0.000 0.456 194 Q N -0.800 119.020 119.800 0.032 0.000 2.123 194 Q HA 0.030 4.369 4.340 -0.001 0.000 0.199 194 Q C 2.206 178.235 176.000 0.048 0.000 0.966 194 Q CA 1.069 56.893 55.803 0.034 0.000 0.845 194 Q CB -0.260 28.478 28.738 -0.000 0.000 0.907 194 Q HN 0.767 nan 8.270 nan 0.000 0.439 195 L N 0.787 122.026 121.223 0.027 0.000 2.156 195 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 195 L C 1.327 178.234 176.870 0.062 0.000 1.095 195 L CA 0.562 55.403 54.840 0.003 0.000 0.770 195 L CB -0.333 41.697 42.059 -0.050 0.000 0.914 195 L HN 0.115 nan 8.230 nan 0.000 0.439 196 N N -0.230 118.560 118.700 0.150 0.000 2.521 196 N HA -0.034 4.705 4.740 -0.001 0.000 0.188 196 N C 0.722 176.439 175.510 0.345 0.000 1.146 196 N CA 0.169 53.407 53.050 0.313 0.000 0.893 196 N CB 0.088 38.726 38.487 0.251 0.000 0.975 196 N HN 0.116 nan 8.380 nan 0.000 0.451 197 S N -0.100 115.749 115.700 0.249 0.000 2.617 197 S HA 0.088 4.557 4.470 -0.001 0.000 0.269 197 S C 1.278 176.035 174.600 0.262 0.000 1.292 197 S CA -0.424 57.904 58.200 0.214 0.000 1.010 197 S CB 1.576 64.866 63.200 0.150 0.000 0.944 197 S HN 0.048 nan 8.310 nan 0.000 0.536 198 Q N 1.748 121.664 119.800 0.194 0.000 2.291 198 Q HA 0.017 4.356 4.340 -0.001 0.000 0.206 198 Q C 0.927 177.037 176.000 0.183 0.000 0.976 198 Q CA 1.712 57.620 55.803 0.176 0.000 0.875 198 Q CB -0.145 28.654 28.738 0.101 0.000 0.927 198 Q HN 0.657 nan 8.270 nan 0.000 0.450 199 N N -0.647 118.175 118.700 0.203 0.000 2.280 199 N HA 0.118 4.857 4.740 -0.001 0.000 0.192 199 N C 0.270 175.991 175.510 0.351 0.000 1.109 199 N CA 0.681 53.895 53.050 0.274 0.000 0.855 199 N CB 0.628 39.256 38.487 0.234 0.000 0.974 199 N HN 0.275 nan 8.380 nan 0.000 0.482 200 G N 0.171 109.125 108.800 0.257 0.000 2.882 200 G HA2 0.197 4.156 3.960 -0.001 0.000 0.164 200 G HA3 0.197 4.156 3.960 -0.001 0.000 0.164 200 G C 1.400 176.381 174.900 0.136 0.000 1.429 200 G CA 0.295 45.504 45.100 0.180 0.000 1.059 200 G HN 0.002 nan 8.290 nan 0.000 0.581 201 V N -2.320 117.513 119.914 -0.135 0.000 2.317 201 V HA -0.222 3.897 4.120 -0.001 0.000 0.251 201 V C 2.254 178.135 176.094 -0.355 0.000 1.065 201 V CA 2.178 64.264 62.300 -0.357 0.000 1.049 201 V CB -1.305 30.065 31.823 -0.754 0.000 0.651 201 V HN 0.642 nan 8.190 nan 0.000 0.450 202 W N 0.499 121.801 121.300 0.003 0.000 2.747 202 W HA 0.117 4.776 4.660 -0.002 0.000 0.244 202 W C 2.668 179.131 176.519 -0.094 0.000 1.270 202 W CA 0.729 58.050 57.345 -0.039 0.000 1.333 202 W CB -0.454 28.992 29.460 -0.024 0.000 1.139 202 W HN 0.291 nan 8.180 nan 0.000 0.662 203 S N -0.752 114.933 115.700 -0.024 0.000 2.556 203 S HA 0.037 4.506 4.470 -0.001 0.000 0.216 203 S C 0.529 174.801 174.600 -0.546 0.000 0.970 203 S CA -0.480 57.544 58.200 -0.294 0.000 0.912 203 S CB -0.358 62.581 63.200 -0.437 0.000 0.790 203 S HN 0.188 nan 8.310 nan 0.000 0.504 204 C N 2.849 121.950 119.300 -0.332 0.000 2.307 204 C HA 0.666 5.125 4.460 -0.001 0.000 0.340 204 C C 1.657 176.605 174.990 -0.070 0.000 1.275 204 C CA -0.011 58.868 59.018 -0.232 0.000 1.811 204 C CB 0.260 27.931 27.740 -0.115 0.000 2.372 204 C HN 0.583 nan 8.230 nan 0.000 0.531 205 T N 2.167 116.709 114.554 -0.020 0.000 3.134 205 T HA 0.217 4.567 4.350 -0.001 0.000 0.260 205 T C 0.645 175.460 174.700 0.191 0.000 1.027 205 T CA -0.190 61.949 62.100 0.066 0.000 0.913 205 T CB -0.644 68.243 68.868 0.031 0.000 1.046 205 T HN 1.100 nan 8.240 nan 0.000 0.553 206 F N 0.899 120.844 119.950 -0.008 0.000 3.074 206 F HA -0.317 4.209 4.527 -0.001 0.000 0.287 206 F C 0.877 176.693 175.800 0.027 0.000 0.932 206 F CA -0.513 57.495 58.000 0.013 0.000 0.995 206 F CB -1.558 37.449 39.000 0.012 0.000 0.966 206 F HN 0.093 nan 8.300 nan 0.000 0.721 207 V N 0.366 120.452 119.914 0.287 0.000 2.380 207 V HA -0.311 3.808 4.120 -0.001 0.000 0.251 207 V C 2.207 178.460 176.094 0.265 0.000 1.063 207 V CA 2.662 65.077 62.300 0.192 0.000 1.055 207 V CB -0.972 30.938 31.823 0.144 0.000 0.657 207 V HN 1.147 nan 8.190 nan 0.000 0.455 208 G N -2.354 106.688 108.800 0.402 0.000 2.199 208 G HA2 -0.414 3.546 3.960 -0.001 0.000 0.254 208 G HA3 -0.414 3.546 3.960 -0.001 0.000 0.254 208 G C 0.749 175.844 174.900 0.325 0.000 0.982 208 G CA 0.595 45.950 45.100 0.425 0.000 0.632 208 G HN 0.450 nan 8.290 nan 0.000 0.529 209 Y N 1.644 122.022 120.300 0.129 0.000 2.333 209 Y HA -0.124 4.425 4.550 -0.001 0.000 0.290 209 Y C 3.093 179.045 175.900 0.085 0.000 1.144 209 Y CA 1.840 59.997 58.100 0.094 0.000 1.228 209 Y CB -0.797 37.710 38.460 0.079 0.000 0.985 209 Y HN 0.825 nan 8.280 nan 0.000 0.542 210 C N -2.071 117.309 119.300 0.134 0.000 2.398 210 C HA -0.177 4.282 4.460 -0.001 0.000 0.276 210 C C 2.812 177.801 174.990 -0.002 0.000 1.222 210 C CA 1.286 60.318 59.018 0.023 0.000 1.746 210 C CB -1.483 26.281 27.740 0.039 0.000 2.039 210 C HN 0.454 nan 8.230 nan 0.000 0.470 211 S N 1.014 116.751 115.700 0.062 0.000 2.399 211 S HA -0.159 4.310 4.470 -0.001 0.000 0.231 211 S C 1.896 176.516 174.600 0.033 0.000 1.022 211 S CA 1.870 60.112 58.200 0.069 0.000 0.983 211 S CB -0.492 62.786 63.200 0.131 0.000 0.803 211 S HN 0.802 nan 8.310 nan 0.000 0.480 212 E N 1.303 121.514 120.200 0.018 0.000 2.106 212 E HA -0.102 4.247 4.350 -0.001 0.000 0.192 212 E C 1.848 178.371 176.600 -0.128 0.000 0.984 212 E CA 1.462 57.857 56.400 -0.009 0.000 0.806 212 E CB -0.116 29.634 29.700 0.084 0.000 0.750 212 E HN 0.434 nan 8.360 nan 0.000 0.458 213 V N -1.552 118.198 119.914 -0.274 0.000 3.506 213 V HA 0.180 4.299 4.120 -0.001 0.000 0.263 213 V C 1.296 177.290 176.094 -0.167 0.000 1.203 213 V CA 0.072 62.216 62.300 -0.260 0.000 1.133 213 V CB -0.901 30.692 31.823 -0.385 0.000 0.802 213 V HN 0.311 nan 8.190 nan 0.000 0.459 214 C N 5.441 124.657 119.300 -0.140 0.000 2.638 214 C HA 0.238 4.698 4.460 -0.001 0.000 0.400 214 C C 0.280 175.113 174.990 -0.262 0.000 1.421 214 C CA -0.409 58.523 59.018 -0.142 0.000 1.492 214 C CB -0.036 27.652 27.740 -0.087 0.000 2.372 214 C HN 0.584 nan 8.230 nan 0.000 0.618 215 P HA -0.053 nan 4.420 nan 0.000 0.234 215 P C 0.615 177.679 177.300 -0.393 0.000 1.167 215 P CA 1.306 64.243 63.100 -0.272 0.000 0.763 215 P CB 0.048 31.671 31.700 -0.129 0.000 0.835 216 K N -1.274 118.914 120.400 -0.353 0.000 2.413 216 K HA 0.094 4.413 4.320 -0.001 0.000 0.204 216 K C -0.157 176.368 176.600 -0.124 0.000 1.041 216 K CA -0.288 55.886 56.287 -0.190 0.000 1.082 216 K CB -0.363 32.112 32.500 -0.043 0.000 0.871 216 K HN 0.233 nan 8.250 nan 0.000 0.535 217 H N -0.899 118.172 119.070 0.002 0.000 2.713 217 H HA -0.120 4.435 4.556 -0.001 0.000 0.311 217 H C 1.025 176.344 175.328 -0.015 0.000 1.175 217 H CA 0.343 56.386 56.048 -0.008 0.000 1.143 217 H CB -2.340 27.407 29.762 -0.026 0.000 1.434 217 H HN -0.076 nan 8.280 nan 0.000 0.418 218 V N -0.742 119.206 119.914 0.056 0.000 2.591 218 V HA -0.123 3.996 4.120 -0.001 0.000 0.249 218 V C 1.551 177.720 176.094 0.125 0.000 1.053 218 V CA 1.266 63.616 62.300 0.083 0.000 1.068 218 V CB -0.140 31.765 31.823 0.136 0.000 0.689 218 V HN 0.839 nan 8.190 nan 0.000 0.462 219 D N -0.857 119.624 120.400 0.136 0.000 2.760 219 D HA -0.122 4.518 4.640 -0.001 0.000 0.244 219 D C -0.993 175.462 176.300 0.259 0.000 1.096 219 D CA 0.816 54.919 54.000 0.172 0.000 0.716 219 D CB -0.645 40.238 40.800 0.140 0.000 1.075 219 D HN 0.351 nan 8.370 nan 0.000 0.434 220 P HA -0.248 nan 4.420 nan 0.000 0.216 220 P C 1.464 178.772 177.300 0.013 0.000 1.153 220 P CA 2.221 65.393 63.100 0.120 0.000 0.858 220 P CB -0.150 31.593 31.700 0.071 0.000 0.789 221 A N 0.463 123.274 122.820 -0.015 0.000 1.997 221 A HA -0.160 4.159 4.320 -0.001 0.000 0.221 221 A C 2.492 179.909 177.584 -0.278 0.000 1.172 221 A CA 2.486 54.404 52.037 -0.199 0.000 0.645 221 A CB -1.494 17.445 19.000 -0.102 0.000 0.813 221 A HN 0.302 nan 8.150 nan 0.000 0.454 222 A N -0.666 122.145 122.820 -0.014 0.000 1.970 222 A HA 0.345 4.664 4.320 -0.001 0.000 0.216 222 A C 2.440 180.024 177.584 0.000 0.000 1.170 222 A CA 1.554 53.626 52.037 0.058 0.000 0.645 222 A CB -0.819 18.336 19.000 0.258 0.000 0.816 222 A HN 0.956 nan 8.150 nan 0.000 0.447 223 A N 0.677 123.475 122.820 -0.036 0.000 1.845 223 A HA -0.112 4.207 4.320 -0.001 0.000 0.215 223 A C 2.074 179.367 177.584 -0.485 0.000 1.195 223 A CA 1.552 53.374 52.037 -0.358 0.000 0.616 223 A CB -0.769 17.962 19.000 -0.450 0.000 0.832 223 A HN 0.474 nan 8.150 nan 0.000 0.443 224 I N -0.271 120.085 120.570 -0.357 0.000 2.113 224 I HA -0.367 3.802 4.170 -0.001 0.000 0.242 224 I C 2.696 178.562 176.117 -0.418 0.000 1.064 224 I CA 1.703 62.782 61.300 -0.369 0.000 1.320 224 I CB -0.645 37.178 38.000 -0.295 0.000 1.028 224 I HN 0.380 nan 8.210 nan 0.000 0.406 225 Q N 0.416 119.976 119.800 -0.400 0.000 2.181 225 Q HA -0.262 4.077 4.340 -0.001 0.000 0.205 225 Q C 2.124 177.974 176.000 -0.250 0.000 0.980 225 Q CA 1.634 57.249 55.803 -0.312 0.000 0.862 225 Q CB -0.415 28.169 28.738 -0.257 0.000 0.905 225 Q HN 0.631 nan 8.270 nan 0.000 0.429 226 Q N -0.675 118.953 119.800 -0.287 0.000 2.245 226 Q HA -0.025 4.314 4.340 -0.001 0.000 0.201 226 Q C 1.981 177.752 176.000 -0.382 0.000 0.955 226 Q CA 1.029 56.679 55.803 -0.254 0.000 0.870 226 Q CB -0.100 28.529 28.738 -0.182 0.000 0.945 226 Q HN 0.489 nan 8.270 nan 0.000 0.461 227 G N 1.012 109.489 108.800 -0.538 0.000 2.404 227 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.214 227 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.214 227 G C 1.114 175.787 174.900 -0.377 0.000 1.189 227 G CA 0.501 45.319 45.100 -0.472 0.000 0.789 227 G HN 0.193 nan 8.290 nan 0.000 0.533 228 K N 0.117 120.217 120.400 -0.499 0.000 2.107 228 K HA -0.159 4.161 4.320 -0.001 0.000 0.211 228 K C 2.519 178.993 176.600 -0.211 0.000 1.049 228 K CA 1.597 57.491 56.287 -0.656 0.000 0.927 228 K CB -0.497 31.609 32.500 -0.657 0.000 0.714 228 K HN 0.262 nan 8.250 nan 0.000 0.452 229 V N 1.722 121.563 119.914 -0.121 0.000 2.343 229 V HA -0.204 3.915 4.120 -0.001 0.000 0.247 229 V C 2.232 178.346 176.094 0.032 0.000 1.051 229 V CA 1.709 64.010 62.300 0.002 0.000 1.036 229 V CB -0.420 31.402 31.823 -0.003 0.000 0.654 229 V HN 0.267 nan 8.190 nan 0.000 0.451 230 E N 0.185 120.374 120.200 -0.018 0.000 2.072 230 E HA -0.163 4.186 4.350 -0.001 0.000 0.191 230 E C 2.488 179.132 176.600 0.074 0.000 0.985 230 E CA 1.552 57.965 56.400 0.021 0.000 0.801 230 E CB -0.656 29.037 29.700 -0.012 0.000 0.750 230 E HN 0.548 nan 8.360 nan 0.000 0.452 231 S N 0.770 116.511 115.700 0.069 0.000 2.359 231 S HA -0.177 4.293 4.470 -0.001 0.000 0.223 231 S C 2.207 177.016 174.600 0.348 0.000 1.039 231 S CA 1.872 60.201 58.200 0.215 0.000 1.042 231 S CB -0.197 63.141 63.200 0.230 0.000 0.915 231 S HN 0.171 nan 8.310 nan 0.000 0.439 232 S N 1.269 117.198 115.700 0.383 0.000 2.387 232 S HA -0.093 4.376 4.470 -0.001 0.000 0.230 232 S C 1.864 176.606 174.600 0.236 0.000 1.035 232 S CA 1.278 59.663 58.200 0.309 0.000 1.014 232 S CB -0.331 63.020 63.200 0.253 0.000 0.836 232 S HN 0.546 nan 8.310 nan 0.000 0.466 233 K N 0.527 121.034 120.400 0.179 0.000 2.217 233 K HA -0.059 4.260 4.320 -0.001 0.000 0.202 233 K C 1.705 178.393 176.600 0.147 0.000 1.051 233 K CA 1.054 57.425 56.287 0.139 0.000 0.952 233 K CB -0.181 32.379 32.500 0.099 0.000 0.736 233 K HN 0.223 nan 8.250 nan 0.000 0.453 234 D N 0.675 121.176 120.400 0.169 0.000 2.097 234 D HA -0.151 4.489 4.640 -0.001 0.000 0.197 234 D C 1.608 178.001 176.300 0.155 0.000 0.984 234 D CA 0.830 54.916 54.000 0.143 0.000 0.826 234 D CB -0.087 40.804 40.800 0.152 0.000 0.973 234 D HN 0.041 nan 8.370 nan 0.000 0.460 235 F N 0.802 120.795 119.950 0.071 0.000 2.091 235 F HA -0.189 4.337 4.527 -0.001 0.000 0.299 235 F C 2.247 178.061 175.800 0.023 0.000 1.103 235 F CA 1.422 59.446 58.000 0.040 0.000 1.228 235 F CB -0.363 38.653 39.000 0.027 0.000 0.984 235 F HN 0.034 nan 8.300 nan 0.000 0.477 236 L N -0.459 120.934 121.223 0.283 0.000 1.976 236 L HA -0.223 4.116 4.340 -0.001 0.000 0.209 236 L C 2.329 179.234 176.870 0.059 0.000 1.071 236 L CA 1.561 56.501 54.840 0.167 0.000 0.746 236 L CB -0.576 41.571 42.059 0.146 0.000 0.890 236 L HN 0.113 nan 8.230 nan 0.000 0.432 237 I N 0.814 121.418 120.570 0.057 0.000 2.185 237 I HA -0.340 3.829 4.170 -0.001 0.000 0.246 237 I C 2.690 178.799 176.117 -0.013 0.000 1.088 237 I CA 1.749 63.064 61.300 0.025 0.000 1.347 237 I CB -0.793 37.228 38.000 0.036 0.000 1.041 237 I HN 0.383 nan 8.210 nan 0.000 0.415 238 A N -1.249 121.543 122.820 -0.047 0.000 2.015 238 A HA -0.167 4.152 4.320 -0.001 0.000 0.219 238 A C 2.376 179.879 177.584 -0.134 0.000 1.163 238 A CA 2.175 54.150 52.037 -0.103 0.000 0.646 238 A CB -0.963 17.936 19.000 -0.170 0.000 0.806 238 A HN 0.434 nan 8.150 nan 0.000 0.448 239 T N 0.314 114.787 114.554 -0.135 0.000 2.896 239 T HA 0.046 4.395 4.350 -0.001 0.000 0.263 239 T C 1.420 176.088 174.700 -0.053 0.000 1.050 239 T CA 1.215 63.247 62.100 -0.113 0.000 1.140 239 T CB -0.256 68.568 68.868 -0.074 0.000 0.877 239 T HN 0.427 nan 8.240 nan 0.000 0.457 240 L N 0.847 122.053 121.223 -0.028 0.000 2.592 240 L HA 0.302 4.641 4.340 -0.001 0.000 0.227 240 L C 2.109 178.969 176.870 -0.017 0.000 1.127 240 L CA 0.143 54.975 54.840 -0.013 0.000 0.884 240 L CB -0.352 41.708 42.059 0.002 0.000 1.065 240 L HN 0.097 nan 8.230 nan 0.000 0.457 241 K N 2.131 122.514 120.400 -0.028 0.000 1.995 241 K HA 0.016 4.336 4.320 -0.001 0.000 0.207 241 K C -0.366 176.219 176.600 -0.024 0.000 1.041 241 K CA 1.045 57.318 56.287 -0.025 0.000 0.942 241 K CB -1.436 31.044 32.500 -0.032 0.000 0.731 241 K HN 0.003 nan 8.250 nan 0.000 0.439 242 P HA -0.183 nan 4.420 nan 0.000 0.216 242 P C -0.611 176.676 177.300 -0.021 0.000 1.150 242 P CA 1.167 64.251 63.100 -0.027 0.000 0.843 242 P CB -0.087 31.592 31.700 -0.036 0.000 0.787 243 R N 0.000 120.488 120.500 -0.021 0.000 2.786 243 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 243 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 243 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535