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 2gc0_1_A DATA FIRST_RESID 0 DATA SEQUENCE MMYKEPFGVK VDFETGIIEG AKKSVRRLSD MEGYFVDERA WKELVEKEDP DATA SEQUENCE VVYEVYAVEQ EEKEGDLNFA TTVLYPGKVG KEFFFTKGHF HAKLDRAEVY DATA SEQUENCE VALKGKGGML LQTPEGDAKW ISMEPGTVVY VPPYWAHRTV NIGDEPFIFL DATA SEQUENCE AIYPADAGHD YGTIAEKGFS KIVIEENGEV KVVDNPRW 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.016 176.300 -0.474 0.000 1.140 0 M CA 0.000 55.121 55.300 -0.299 0.000 0.988 0 M CB 0.000 32.417 32.600 -0.306 0.000 1.302 1 M N 2.342 121.735 119.600 -0.346 0.000 2.211 1 M HA 0.500 4.796 4.480 -0.306 0.000 0.356 1 M C -1.702 174.365 176.300 -0.389 0.000 1.216 1 M CA 0.190 55.321 55.300 -0.282 0.000 1.134 1 M CB 0.202 32.733 32.600 -0.114 0.000 1.564 1 M HN 0.557 nan 8.290 nan 0.000 0.463 2 Y N 2.343 122.654 120.300 0.019 0.000 2.387 2 Y HA 0.446 4.812 4.550 -0.307 0.000 0.336 2 Y C 0.472 176.391 175.900 0.032 0.000 1.067 2 Y CA -0.913 57.200 58.100 0.023 0.000 1.114 2 Y CB 1.173 39.645 38.460 0.019 0.000 1.208 2 Y HN 0.471 nan 8.280 nan 0.000 0.458 3 K N 1.322 121.843 120.400 0.201 0.000 2.258 3 K HA 0.075 4.211 4.320 -0.306 0.000 0.264 3 K C -0.386 176.307 176.600 0.155 0.000 1.007 3 K CA -0.501 55.875 56.287 0.148 0.000 0.941 3 K CB 0.674 33.254 32.500 0.133 0.000 0.966 3 K HN 0.577 nan 8.250 nan 0.000 0.480 4 E N 2.886 123.179 120.200 0.156 0.000 2.259 4 E HA 0.139 4.305 4.350 -0.306 0.000 0.281 4 E C -2.363 174.363 176.600 0.210 0.000 1.037 4 E CA -1.775 54.721 56.400 0.160 0.000 0.854 4 E CB 0.511 30.299 29.700 0.147 0.000 1.051 4 E HN 0.149 nan 8.360 nan 0.000 0.409 5 P HA 0.256 nan 4.420 nan 0.000 0.275 5 P C -1.194 176.209 177.300 0.171 0.000 1.228 5 P CA -0.146 62.990 63.100 0.061 0.000 0.786 5 P CB 0.274 31.971 31.700 -0.005 0.000 0.927 6 F N -1.432 118.542 119.950 0.041 0.000 2.645 6 F HA 0.799 5.142 4.527 -0.306 0.000 0.310 6 F C -0.352 175.472 175.800 0.040 0.000 1.102 6 F CA -1.197 56.829 58.000 0.044 0.000 0.952 6 F CB 1.100 40.136 39.000 0.061 0.000 1.326 6 F HN 0.383 nan 8.300 nan 0.000 0.456 7 G N 0.662 109.584 108.800 0.203 0.000 2.420 7 G HA2 0.610 4.387 3.960 -0.306 0.000 0.331 7 G HA3 0.610 4.387 3.960 -0.306 0.000 0.331 7 G C -2.114 172.947 174.900 0.269 0.000 1.168 7 G CA -1.208 43.967 45.100 0.125 0.000 0.936 7 G HN 1.005 nan 8.290 nan 0.000 0.479 8 V N 1.814 121.868 119.914 0.232 0.000 2.686 8 V HA 0.567 4.504 4.120 -0.306 0.000 0.306 8 V C -0.339 175.834 176.094 0.130 0.000 1.065 8 V CA -1.136 61.297 62.300 0.223 0.000 0.894 8 V CB 1.785 33.814 31.823 0.343 0.000 1.004 8 V HN 0.765 nan 8.190 nan 0.000 0.424 9 K N 5.013 125.462 120.400 0.082 0.000 2.349 9 K HA 0.542 4.678 4.320 -0.306 0.000 0.288 9 K C -1.184 175.449 176.600 0.054 0.000 1.058 9 K CA -0.282 56.029 56.287 0.041 0.000 0.953 9 K CB 1.105 33.610 32.500 0.007 0.000 0.997 9 K HN 0.569 nan 8.250 nan 0.000 0.477 10 V N 4.609 124.569 119.914 0.077 0.000 2.378 10 V HA 0.050 3.987 4.120 -0.306 0.000 0.288 10 V C -0.354 175.819 176.094 0.131 0.000 1.016 10 V CA -0.957 61.419 62.300 0.127 0.000 0.840 10 V CB 1.312 33.270 31.823 0.227 0.000 0.994 10 V HN 0.791 nan 8.190 nan 0.000 0.431 11 D N 4.129 124.569 120.400 0.066 0.000 2.346 11 D HA 0.116 4.572 4.640 -0.306 0.000 0.260 11 D C 0.748 177.173 176.300 0.208 0.000 1.252 11 D CA -0.127 53.903 54.000 0.051 0.000 0.895 11 D CB 0.705 41.508 40.800 0.005 0.000 1.097 11 D HN 0.330 nan 8.370 nan 0.000 0.489 12 F N 2.065 121.996 119.950 -0.033 0.000 2.408 12 F HA -0.067 4.284 4.527 -0.293 0.000 0.300 12 F C 2.079 177.861 175.800 -0.030 0.000 1.090 12 F CA 0.507 58.489 58.000 -0.031 0.000 1.427 12 F CB -0.288 38.701 39.000 -0.018 0.000 1.070 12 F HN 0.461 nan 8.300 nan 0.000 0.549 13 E N -0.637 119.658 120.200 0.158 0.000 2.285 13 E HA -0.071 4.095 4.350 -0.306 0.000 0.194 13 E C 2.126 178.756 176.600 0.050 0.000 0.997 13 E CA 1.553 58.003 56.400 0.084 0.000 0.845 13 E CB -0.400 29.335 29.700 0.058 0.000 0.782 13 E HN 0.484 nan 8.360 nan 0.000 0.491 14 T N -4.421 110.154 114.554 0.034 0.000 2.964 14 T HA 0.299 4.465 4.350 -0.306 0.000 0.249 14 T C 1.660 176.332 174.700 -0.047 0.000 1.000 14 T CA 0.803 62.904 62.100 0.000 0.000 0.992 14 T CB 0.583 69.442 68.868 -0.015 0.000 1.087 14 T HN 0.161 nan 8.240 nan 0.000 0.489 15 G N 1.930 110.698 108.800 -0.054 0.000 2.189 15 G HA2 -0.240 3.536 3.960 -0.306 0.000 0.267 15 G HA3 -0.240 3.536 3.960 -0.306 0.000 0.267 15 G C 0.125 174.844 174.900 -0.300 0.000 0.975 15 G CA 0.350 45.387 45.100 -0.106 0.000 0.644 15 G HN 0.711 nan 8.290 nan 0.000 0.537 16 I N 1.261 121.576 120.570 -0.426 0.000 2.598 16 I HA 0.261 4.247 4.170 -0.306 0.000 0.284 16 I C 0.741 176.569 176.117 -0.482 0.000 1.140 16 I CA 0.180 60.974 61.300 -0.844 0.000 1.420 16 I CB 0.561 38.269 38.000 -0.487 0.000 1.387 16 I HN 0.028 nan 8.210 nan 0.000 0.553 17 I N 6.876 127.138 120.570 -0.513 0.000 2.355 17 I HA 0.182 4.169 4.170 -0.306 0.000 0.288 17 I C 0.350 176.454 176.117 -0.022 0.000 0.999 17 I CA -0.696 60.547 61.300 -0.095 0.000 1.163 17 I CB 1.243 39.288 38.000 0.075 0.000 1.316 17 I HN 0.619 nan 8.210 nan 0.000 0.454 18 E N 5.366 125.567 120.200 0.002 0.000 2.373 18 E HA 0.371 4.537 4.350 -0.306 0.000 0.267 18 E C 0.940 177.554 176.600 0.023 0.000 1.032 18 E CA 0.099 56.512 56.400 0.021 0.000 0.889 18 E CB 0.925 30.632 29.700 0.012 0.000 0.984 18 E HN 0.891 nan 8.360 nan 0.000 0.425 19 G N 1.737 110.545 108.800 0.014 0.000 2.199 19 G HA2 -0.312 3.465 3.960 -0.306 0.000 0.254 19 G HA3 -0.312 3.465 3.960 -0.306 0.000 0.254 19 G C 0.353 175.239 174.900 -0.023 0.000 0.982 19 G CA 0.046 45.129 45.100 -0.028 0.000 0.632 19 G HN 1.001 nan 8.290 nan 0.000 0.529 20 A N -0.010 122.832 122.820 0.037 0.000 2.304 20 A HA 0.695 4.831 4.320 -0.306 0.000 0.271 20 A C 0.512 178.122 177.584 0.044 0.000 1.091 20 A CA -0.009 52.053 52.037 0.042 0.000 0.812 20 A CB 0.436 19.510 19.000 0.123 0.000 1.056 20 A HN 0.383 nan 8.150 nan 0.000 0.489 21 K N 1.176 121.579 120.400 0.005 0.000 2.349 21 K HA 0.153 4.290 4.320 -0.306 0.000 0.288 21 K C -0.148 176.418 176.600 -0.057 0.000 1.058 21 K CA 0.157 56.433 56.287 -0.018 0.000 0.953 21 K CB 0.638 33.123 32.500 -0.023 0.000 0.997 21 K HN 0.582 nan 8.250 nan 0.000 0.477 22 K N 2.436 122.770 120.400 -0.109 0.000 2.234 22 K HA 0.147 4.283 4.320 -0.306 0.000 0.277 22 K C -0.748 175.720 176.600 -0.219 0.000 1.038 22 K CA -0.442 55.672 56.287 -0.289 0.000 0.888 22 K CB 0.880 33.179 32.500 -0.334 0.000 1.091 22 K HN 0.655 nan 8.250 nan 0.000 0.467 23 S N 1.824 117.381 115.700 -0.238 0.000 2.503 23 S HA 0.562 4.848 4.470 -0.306 0.000 0.301 23 S C -0.629 173.843 174.600 -0.212 0.000 1.087 23 S CA -0.852 57.239 58.200 -0.181 0.000 1.042 23 S CB 1.835 64.954 63.200 -0.134 0.000 1.043 23 S HN 0.259 nan 8.310 nan 0.000 0.489 24 V N 2.441 122.235 119.914 -0.199 0.000 2.487 24 V HA 0.578 4.514 4.120 -0.306 0.000 0.298 24 V C -0.404 175.519 176.094 -0.285 0.000 1.028 24 V CA -0.753 61.420 62.300 -0.212 0.000 0.860 24 V CB 1.569 33.306 31.823 -0.142 0.000 0.991 24 V HN 0.883 nan 8.190 nan 0.000 0.427 25 R N 3.423 123.652 120.500 -0.451 0.000 2.310 25 R HA 0.577 4.733 4.340 -0.306 0.000 0.324 25 R C -0.116 175.999 176.300 -0.308 0.000 0.955 25 R CA -0.318 55.482 56.100 -0.500 0.000 0.830 25 R CB 1.152 30.837 30.300 -1.024 0.000 1.154 25 R HN 0.659 nan 8.270 nan 0.000 0.458 26 R N 2.084 122.474 120.500 -0.183 0.000 2.549 26 R HA 0.206 4.363 4.340 -0.306 0.000 0.267 26 R C 0.894 177.150 176.300 -0.074 0.000 1.045 26 R CA -0.857 55.169 56.100 -0.123 0.000 1.115 26 R CB 0.597 30.839 30.300 -0.096 0.000 1.121 26 R HN 0.326 nan 8.270 nan 0.000 0.543 27 L N 1.290 122.464 121.223 -0.083 0.000 2.079 27 L HA -0.218 3.939 4.340 -0.306 0.000 0.210 27 L C 2.106 179.112 176.870 0.227 0.000 1.081 27 L CA 2.089 56.936 54.840 0.012 0.000 0.752 27 L CB -0.608 41.348 42.059 -0.172 0.000 0.896 27 L HN 0.818 nan 8.230 nan 0.000 0.433 28 S N -1.966 113.771 115.700 0.062 0.000 2.442 28 S HA -0.148 4.139 4.470 -0.306 0.000 0.236 28 S C 1.422 176.178 174.600 0.260 0.000 1.007 28 S CA 1.091 59.392 58.200 0.169 0.000 0.965 28 S CB -0.600 62.607 63.200 0.011 0.000 0.773 28 S HN 0.492 nan 8.310 nan 0.000 0.504 29 D N 1.089 121.573 120.400 0.140 0.000 2.349 29 D HA 0.162 4.618 4.640 -0.306 0.000 0.224 29 D C 0.541 176.904 176.300 0.105 0.000 1.029 29 D CA 0.576 54.621 54.000 0.076 0.000 0.879 29 D CB 0.002 40.774 40.800 -0.047 0.000 0.906 29 D HN 0.525 nan 8.370 nan 0.000 0.528 30 M N 0.558 120.314 119.600 0.260 0.000 3.002 30 M HA 0.132 4.428 4.480 -0.306 0.000 0.398 30 M C 0.007 176.514 176.300 0.344 0.000 1.366 30 M CA -0.298 55.150 55.300 0.247 0.000 0.824 30 M CB 1.368 34.097 32.600 0.215 0.000 1.414 30 M HN -0.220 nan 8.290 nan 0.000 0.501 31 E N 0.660 120.970 120.200 0.183 0.000 2.384 31 E HA 0.261 4.427 4.350 -0.306 0.000 0.266 31 E C 1.130 177.605 176.600 -0.209 0.000 1.012 31 E CA 1.070 57.236 56.400 -0.390 0.000 0.901 31 E CB 0.580 30.145 29.700 -0.225 0.000 0.967 31 E HN 0.619 nan 8.360 nan 0.000 0.435 32 G N 3.258 111.808 108.800 -0.417 0.000 2.147 32 G HA2 -0.310 3.467 3.960 -0.306 0.000 0.244 32 G HA3 -0.310 3.467 3.960 -0.306 0.000 0.244 32 G C 0.136 174.870 174.900 -0.276 0.000 1.005 32 G CA 0.637 45.570 45.100 -0.278 0.000 0.713 32 G HN 0.660 nan 8.290 nan 0.000 0.515 33 Y N -1.346 118.878 120.300 -0.128 0.000 2.559 33 Y HA 0.499 4.864 4.550 -0.308 0.000 0.279 33 Y C 1.331 177.206 175.900 -0.040 0.000 1.117 33 Y CA 0.072 58.135 58.100 -0.061 0.000 1.263 33 Y CB 0.428 38.844 38.460 -0.073 0.000 1.230 33 Y HN 0.213 nan 8.280 nan 0.000 0.528 34 F N -0.948 119.156 119.950 0.256 0.000 2.422 34 F HA 0.273 4.617 4.527 -0.305 0.000 0.333 34 F C 1.085 176.977 175.800 0.152 0.000 1.095 34 F CA -0.740 57.410 58.000 0.250 0.000 1.038 34 F CB 1.121 40.221 39.000 0.167 0.000 1.156 34 F HN -0.359 nan 8.300 nan 0.000 0.483 35 V N -0.043 120.080 119.914 0.349 0.000 2.287 35 V HA -0.261 3.676 4.120 -0.306 0.000 0.248 35 V C 0.924 177.130 176.094 0.186 0.000 1.053 35 V CA 1.748 64.178 62.300 0.218 0.000 1.027 35 V CB -0.402 31.536 31.823 0.191 0.000 0.646 35 V HN 0.703 nan 8.190 nan 0.000 0.447 36 D N -0.264 120.264 120.400 0.213 0.000 2.483 36 D HA 0.103 4.559 4.640 -0.306 0.000 0.220 36 D C 1.165 177.588 176.300 0.205 0.000 1.173 36 D CA 0.063 54.161 54.000 0.165 0.000 0.964 36 D CB 0.938 41.813 40.800 0.125 0.000 1.046 36 D HN 0.412 nan 8.370 nan 0.000 0.517 37 E N 1.687 121.995 120.200 0.179 0.000 2.110 37 E HA -0.129 4.037 4.350 -0.306 0.000 0.193 37 E C 1.806 178.578 176.600 0.286 0.000 0.988 37 E CA 0.886 57.417 56.400 0.217 0.000 0.804 37 E CB 0.371 30.145 29.700 0.122 0.000 0.745 37 E HN 0.371 nan 8.360 nan 0.000 0.458 38 R N 0.110 120.720 120.500 0.183 0.000 2.092 38 R HA -0.036 4.120 4.340 -0.306 0.000 0.231 38 R C 2.327 178.701 176.300 0.123 0.000 1.119 38 R CA 0.994 57.181 56.100 0.144 0.000 0.970 38 R CB -0.220 30.134 30.300 0.090 0.000 0.864 38 R HN 0.111 nan 8.270 nan 0.000 0.440 39 A N 0.554 123.446 122.820 0.120 0.000 1.902 39 A HA -0.204 3.933 4.320 -0.306 0.000 0.217 39 A C 1.876 179.509 177.584 0.082 0.000 1.181 39 A CA 1.154 53.235 52.037 0.074 0.000 0.623 39 A CB -0.791 18.243 19.000 0.056 0.000 0.818 39 A HN 0.606 nan 8.150 nan 0.000 0.443 40 W N 0.850 122.136 121.300 -0.023 0.000 2.354 40 W HA -0.179 4.296 4.660 -0.307 0.000 0.315 40 W C 2.200 178.712 176.519 -0.011 0.000 1.206 40 W CA 2.233 59.557 57.345 -0.035 0.000 1.290 40 W CB -0.108 29.384 29.460 0.054 0.000 1.152 40 W HN 0.212 nan 8.180 nan 0.000 0.489 41 K N 0.578 121.028 120.400 0.083 0.000 2.032 41 K HA -0.304 3.833 4.320 -0.306 0.000 0.209 41 K C 2.112 178.570 176.600 -0.235 0.000 1.048 41 K CA 2.166 58.348 56.287 -0.174 0.000 0.927 41 K CB -0.649 31.928 32.500 0.128 0.000 0.712 41 K HN 0.393 nan 8.250 nan 0.000 0.441 42 E N 0.318 120.452 120.200 -0.110 0.000 2.085 42 E HA -0.219 3.948 4.350 -0.306 0.000 0.194 42 E C 2.084 178.593 176.600 -0.152 0.000 0.994 42 E CA 0.998 57.336 56.400 -0.103 0.000 0.801 42 E CB -0.043 29.626 29.700 -0.051 0.000 0.743 42 E HN 0.148 nan 8.360 nan 0.000 0.453 43 L N 0.484 121.596 121.223 -0.184 0.000 2.093 43 L HA -0.106 4.050 4.340 -0.306 0.000 0.208 43 L C 2.308 179.031 176.870 -0.244 0.000 1.085 43 L CA 1.083 55.816 54.840 -0.179 0.000 0.755 43 L CB -0.410 41.558 42.059 -0.151 0.000 0.904 43 L HN 0.078 nan 8.230 nan 0.000 0.435 44 V N -0.562 119.104 119.914 -0.414 0.000 2.343 44 V HA -0.277 3.660 4.120 -0.306 0.000 0.247 44 V C 2.406 178.336 176.094 -0.273 0.000 1.051 44 V CA 1.862 63.899 62.300 -0.440 0.000 1.036 44 V CB -0.489 30.862 31.823 -0.786 0.000 0.654 44 V HN 0.483 nan 8.190 nan 0.000 0.451 45 E N -0.370 119.688 120.200 -0.236 0.000 2.107 45 E HA -0.202 3.965 4.350 -0.306 0.000 0.191 45 E C 2.238 178.771 176.600 -0.111 0.000 0.982 45 E CA 0.972 57.283 56.400 -0.149 0.000 0.809 45 E CB -0.061 29.567 29.700 -0.121 0.000 0.756 45 E HN 0.392 nan 8.360 nan 0.000 0.459 46 K N 0.482 120.816 120.400 -0.110 0.000 2.076 46 K HA -0.044 4.092 4.320 -0.306 0.000 0.204 46 K C 1.447 178.001 176.600 -0.076 0.000 1.051 46 K CA 1.238 57.476 56.287 -0.080 0.000 0.949 46 K CB 0.303 32.760 32.500 -0.071 0.000 0.726 46 K HN 0.017 nan 8.250 nan 0.000 0.443 47 E N -1.478 118.669 120.200 -0.090 0.000 2.550 47 E HA -0.004 4.163 4.350 -0.306 0.000 0.206 47 E C -0.855 175.693 176.600 -0.086 0.000 0.845 47 E CA 0.048 56.404 56.400 -0.074 0.000 1.461 47 E CB 0.761 30.428 29.700 -0.054 0.000 1.452 47 E HN 0.076 nan 8.360 nan 0.000 0.780 48 D N 2.315 122.642 120.400 -0.121 0.000 2.886 48 D HA -0.113 4.344 4.640 -0.306 0.000 0.221 48 D C -2.473 173.769 176.300 -0.096 0.000 1.227 48 D CA 0.237 54.156 54.000 -0.135 0.000 0.746 48 D CB -0.021 40.701 40.800 -0.129 0.000 0.935 48 D HN 0.069 nan 8.370 nan 0.000 0.399 49 P HA 0.098 nan 4.420 nan 0.000 0.274 49 P C -0.072 177.195 177.300 -0.055 0.000 1.231 49 P CA -0.591 62.498 63.100 -0.018 0.000 0.790 49 P CB 0.845 32.623 31.700 0.130 0.000 0.951 50 V N 3.380 123.246 119.914 -0.080 0.000 2.485 50 V HA -0.058 3.879 4.120 -0.306 0.000 0.287 50 V C 1.854 177.978 176.094 0.050 0.000 1.022 50 V CA 0.341 62.589 62.300 -0.087 0.000 1.067 50 V CB 0.661 32.377 31.823 -0.179 0.000 0.967 50 V HN 0.360 nan 8.190 nan 0.000 0.479 51 V N 5.275 125.199 119.914 0.017 0.000 2.426 51 V HA 0.090 4.026 4.120 -0.306 0.000 0.242 51 V C 0.313 176.736 176.094 0.548 0.000 1.036 51 V CA 1.206 63.568 62.300 0.103 0.000 1.044 51 V CB -0.484 31.259 31.823 -0.133 0.000 0.688 51 V HN 0.947 nan 8.190 nan 0.000 0.462 52 Y N -1.727 118.723 120.300 0.249 0.000 2.624 52 Y HA 0.784 5.157 4.550 -0.295 0.000 0.334 52 Y C -1.025 174.976 175.900 0.168 0.000 1.155 52 Y CA -1.557 56.696 58.100 0.254 0.000 1.046 52 Y CB 1.088 39.650 38.460 0.170 0.000 1.316 52 Y HN 0.027 nan 8.280 nan 0.000 0.457 53 E N 1.369 121.712 120.200 0.238 0.000 2.256 53 E HA 0.703 4.869 4.350 -0.306 0.000 0.267 53 E C -1.608 175.011 176.600 0.031 0.000 0.892 53 E CA -1.324 55.099 56.400 0.038 0.000 0.775 53 E CB 3.225 32.953 29.700 0.046 0.000 1.207 53 E HN 0.500 nan 8.360 nan 0.000 0.420 54 V N 2.648 122.498 119.914 -0.106 0.000 2.540 54 V HA 0.317 4.253 4.120 -0.306 0.000 0.302 54 V C -1.376 174.574 176.094 -0.240 0.000 1.035 54 V CA -0.844 61.432 62.300 -0.041 0.000 0.873 54 V CB 0.919 32.787 31.823 0.075 0.000 0.992 54 V HN 0.610 nan 8.190 nan 0.000 0.428 55 Y N 2.883 123.197 120.300 0.023 0.000 2.402 55 Y HA 0.718 5.083 4.550 -0.309 0.000 0.332 55 Y C 0.461 176.362 175.900 0.002 0.000 0.960 55 Y CA -0.444 57.663 58.100 0.012 0.000 1.228 55 Y CB 1.673 40.142 38.460 0.015 0.000 1.120 55 Y HN 0.714 nan 8.280 nan 0.000 0.491 56 A N 2.952 125.820 122.820 0.079 0.000 2.304 56 A HA 0.767 4.903 4.320 -0.306 0.000 0.323 56 A C -1.053 176.470 177.584 -0.102 0.000 1.195 56 A CA -0.696 51.354 52.037 0.021 0.000 0.826 56 A CB 0.735 19.785 19.000 0.084 0.000 1.184 56 A HN 0.480 nan 8.150 nan 0.000 0.496 57 V N 3.549 123.265 119.914 -0.330 0.000 2.313 57 V HA 0.334 4.271 4.120 -0.306 0.000 0.278 57 V C -0.166 175.722 176.094 -0.343 0.000 1.017 57 V CA -0.208 61.829 62.300 -0.439 0.000 0.823 57 V CB 0.593 31.877 31.823 -0.898 0.000 1.010 57 V HN 0.960 nan 8.190 nan 0.000 0.443 58 E N 3.616 123.729 120.200 -0.145 0.000 2.222 58 E HA 0.522 4.688 4.350 -0.306 0.000 0.267 58 E C -0.886 175.697 176.600 -0.028 0.000 0.884 58 E CA -0.838 55.515 56.400 -0.079 0.000 0.764 58 E CB 2.266 31.966 29.700 0.001 0.000 1.169 58 E HN 0.528 nan 8.360 nan 0.000 0.413 59 Q N 1.097 120.886 119.800 -0.018 0.000 2.166 59 Q HA 0.224 4.381 4.340 -0.306 0.000 0.226 59 Q C -0.126 175.885 176.000 0.018 0.000 0.989 59 Q CA -0.474 55.339 55.803 0.016 0.000 0.966 59 Q CB 0.655 29.408 28.738 0.026 0.000 1.173 59 Q HN 0.558 nan 8.270 nan 0.000 0.509 60 E N 0.719 120.933 120.200 0.024 0.000 2.418 60 E HA -0.078 4.088 4.350 -0.306 0.000 0.261 60 E C -0.580 176.034 176.600 0.023 0.000 1.070 60 E CA 0.145 56.560 56.400 0.025 0.000 0.931 60 E CB 0.514 30.228 29.700 0.024 0.000 0.954 60 E HN 0.299 nan 8.360 nan 0.000 0.439 61 E N 3.167 123.383 120.200 0.028 0.000 2.222 61 E HA 0.020 4.186 4.350 -0.306 0.000 0.312 61 E C -0.800 175.813 176.600 0.021 0.000 1.263 61 E CA 0.168 56.585 56.400 0.028 0.000 1.356 61 E CB 0.261 29.983 29.700 0.036 0.000 1.180 61 E HN 0.112 nan 8.360 nan 0.000 0.494 62 K N 1.372 121.783 120.400 0.018 0.000 2.164 62 K HA 0.133 4.269 4.320 -0.306 0.000 0.258 62 K C -0.255 176.353 176.600 0.013 0.000 0.951 62 K CA -0.614 55.683 56.287 0.017 0.000 0.844 62 K CB 1.342 33.854 32.500 0.019 0.000 1.099 62 K HN 0.131 nan 8.250 nan 0.000 0.435 63 E N 1.161 121.369 120.200 0.014 0.000 2.452 63 E HA 0.020 4.186 4.350 -0.306 0.000 0.261 63 E C 0.501 177.109 176.600 0.014 0.000 0.987 63 E CA 1.286 57.694 56.400 0.014 0.000 0.926 63 E CB 0.219 29.928 29.700 0.016 0.000 0.934 63 E HN 0.762 nan 8.360 nan 0.000 0.452 64 G N 3.933 112.741 108.800 0.012 0.000 2.268 64 G HA2 -0.252 3.524 3.960 -0.306 0.000 0.240 64 G HA3 -0.252 3.524 3.960 -0.306 0.000 0.240 64 G C 0.263 175.168 174.900 0.008 0.000 1.010 64 G CA 0.266 45.373 45.100 0.012 0.000 0.618 64 G HN 0.673 nan 8.290 nan 0.000 0.516 65 D N 0.163 120.567 120.400 0.005 0.000 2.387 65 D HA 0.685 5.142 4.640 -0.306 0.000 0.251 65 D C 0.401 176.689 176.300 -0.020 0.000 1.141 65 D CA -0.143 53.858 54.000 0.001 0.000 0.987 65 D CB 0.827 41.633 40.800 0.010 0.000 1.116 65 D HN 0.264 nan 8.370 nan 0.000 0.491 66 L N 2.143 123.351 121.223 -0.026 0.000 2.408 66 L HA 0.379 4.536 4.340 -0.306 0.000 0.268 66 L C -0.387 176.425 176.870 -0.096 0.000 0.986 66 L CA -0.989 53.813 54.840 -0.064 0.000 0.820 66 L CB 1.956 43.997 42.059 -0.030 0.000 1.303 66 L HN 0.226 nan 8.230 nan 0.000 0.411 67 N N 2.136 120.642 118.700 -0.322 0.000 2.466 67 N HA 0.685 5.242 4.740 -0.306 0.000 0.294 67 N C -1.093 174.162 175.510 -0.424 0.000 1.129 67 N CA -0.232 52.519 53.050 -0.498 0.000 0.931 67 N CB 1.851 39.764 38.487 -0.957 0.000 1.193 67 N HN 0.394 nan 8.380 nan 0.000 0.500 68 F N -1.382 118.390 119.950 -0.297 0.000 2.588 68 F HA 0.913 5.253 4.527 -0.311 0.000 0.310 68 F C -1.014 174.836 175.800 0.085 0.000 1.082 68 F CA -1.276 56.668 58.000 -0.094 0.000 0.929 68 F CB 1.367 40.341 39.000 -0.044 0.000 1.254 68 F HN 0.456 nan 8.300 nan 0.000 0.455 69 A N 1.576 124.579 122.820 0.306 0.000 2.488 69 A HA 0.725 4.861 4.320 -0.306 0.000 0.298 69 A C -0.633 177.069 177.584 0.197 0.000 1.044 69 A CA -0.472 51.706 52.037 0.234 0.000 0.693 69 A CB 1.214 20.397 19.000 0.305 0.000 1.272 69 A HN 1.130 nan 8.150 nan 0.000 0.402 70 T N -0.291 114.354 114.554 0.152 0.000 2.922 70 T HA 0.733 4.899 4.350 -0.306 0.000 0.285 70 T C -0.026 174.636 174.700 -0.063 0.000 1.005 70 T CA -0.384 61.724 62.100 0.014 0.000 1.061 70 T CB 1.298 70.179 68.868 0.021 0.000 1.007 70 T HN 0.577 nan 8.240 nan 0.000 0.502 71 T N 1.787 116.073 114.554 -0.447 0.000 2.824 71 T HA 0.509 4.675 4.350 -0.306 0.000 0.282 71 T C -0.449 173.926 174.700 -0.542 0.000 0.993 71 T CA -0.676 61.133 62.100 -0.484 0.000 0.967 71 T CB 1.440 69.878 68.868 -0.718 0.000 0.960 71 T HN 0.601 nan 8.240 nan 0.000 0.441 72 V N 4.563 124.348 119.914 -0.216 0.000 2.318 72 V HA 0.372 4.308 4.120 -0.306 0.000 0.271 72 V C -0.071 175.874 176.094 -0.247 0.000 1.030 72 V CA -0.709 61.421 62.300 -0.282 0.000 0.844 72 V CB 0.888 32.569 31.823 -0.237 0.000 1.015 72 V HN 0.719 nan 8.190 nan 0.000 0.460 73 L N 6.026 127.164 121.223 -0.142 0.000 2.262 73 L HA 0.517 4.673 4.340 -0.306 0.000 0.288 73 L C -0.650 176.300 176.870 0.132 0.000 1.035 73 L CA -0.506 54.430 54.840 0.160 0.000 0.820 73 L CB 0.840 43.139 42.059 0.400 0.000 1.204 73 L HN 0.538 nan 8.230 nan 0.000 0.424 74 Y N 5.767 126.303 120.300 0.393 0.000 2.379 74 Y HA 0.206 4.575 4.550 -0.301 0.000 0.337 74 Y C -1.712 174.409 175.900 0.368 0.000 1.238 74 Y CA -1.816 56.497 58.100 0.355 0.000 1.405 74 Y CB 0.038 38.704 38.460 0.343 0.000 1.310 74 Y HN 0.471 nan 8.280 nan 0.000 0.569 75 P HA 0.417 nan 4.420 nan 0.000 0.275 75 P C -0.144 176.962 177.300 -0.323 0.000 1.228 75 P CA -0.001 63.154 63.100 0.091 0.000 0.786 75 P CB 1.512 33.264 31.700 0.086 0.000 0.927 76 G N 0.663 109.121 108.800 -0.570 0.000 2.336 76 G HA2 0.374 4.150 3.960 -0.306 0.000 0.300 76 G HA3 0.374 4.150 3.960 -0.306 0.000 0.300 76 G C -2.041 172.370 174.900 -0.814 0.000 1.375 76 G CA -0.741 43.672 45.100 -1.145 0.000 0.885 76 G HN 0.489 nan 8.290 nan 0.000 0.599 77 K N -1.004 119.052 120.400 -0.573 0.000 2.469 77 K HA 0.685 4.821 4.320 -0.306 0.000 0.254 77 K C -0.764 175.795 176.600 -0.069 0.000 0.939 77 K CA -0.643 55.517 56.287 -0.211 0.000 0.812 77 K CB 2.783 35.122 32.500 -0.268 0.000 1.301 77 K HN 0.455 nan 8.250 nan 0.000 0.433 78 V N 3.831 123.688 119.914 -0.095 0.000 2.277 78 V HA 0.475 4.411 4.120 -0.306 0.000 0.269 78 V C 0.854 176.910 176.094 -0.064 0.000 1.036 78 V CA 0.301 62.495 62.300 -0.177 0.000 0.821 78 V CB -0.108 31.348 31.823 -0.613 0.000 1.052 78 V HN 1.048 nan 8.190 nan 0.000 0.462 79 G N 5.305 114.073 108.800 -0.053 0.000 2.565 79 G HA2 -0.311 3.465 3.960 -0.306 0.000 0.295 79 G HA3 -0.311 3.465 3.960 -0.306 0.000 0.295 79 G C 0.887 175.732 174.900 -0.091 0.000 1.165 79 G CA 0.675 45.751 45.100 -0.040 0.000 0.977 79 G HN 0.553 nan 8.290 nan 0.000 0.546 80 K N 1.393 121.748 120.400 -0.076 0.000 2.365 80 K HA 0.135 4.272 4.320 -0.306 0.000 0.197 80 K C 1.036 177.502 176.600 -0.224 0.000 1.042 80 K CA 0.469 56.668 56.287 -0.148 0.000 0.987 80 K CB 0.235 32.687 32.500 -0.081 0.000 0.779 80 K HN 0.516 nan 8.250 nan 0.000 0.484 81 E N 0.872 121.029 120.200 -0.072 0.000 2.194 81 E HA 0.107 4.274 4.350 -0.306 0.000 0.284 81 E C -0.899 175.750 176.600 0.081 0.000 1.035 81 E CA -0.469 55.976 56.400 0.076 0.000 0.836 81 E CB 0.448 30.349 29.700 0.335 0.000 1.070 81 E HN -0.086 nan 8.360 nan 0.000 0.401 82 F N 3.246 123.323 119.950 0.212 0.000 2.553 82 F HA 0.037 4.385 4.527 -0.299 0.000 0.356 82 F C 0.799 176.831 175.800 0.386 0.000 1.142 82 F CA -0.363 57.767 58.000 0.217 0.000 1.322 82 F CB 0.321 39.416 39.000 0.159 0.000 1.126 82 F HN 0.431 nan 8.300 nan 0.000 0.599 83 F N 3.335 123.479 119.950 0.323 0.000 2.629 83 F HA 0.073 4.414 4.527 -0.310 0.000 0.377 83 F C 0.173 176.167 175.800 0.325 0.000 1.101 83 F CA -0.515 57.632 58.000 0.245 0.000 1.301 83 F CB -0.630 38.520 39.000 0.252 0.000 1.062 83 F HN 0.252 nan 8.300 nan 0.000 0.583 84 F N -0.953 119.297 119.950 0.501 0.000 2.664 84 F HA 0.661 5.005 4.527 -0.305 0.000 0.317 84 F C -0.451 175.381 175.800 0.053 0.000 1.108 84 F CA -1.899 56.235 58.000 0.223 0.000 0.957 84 F CB 0.182 39.245 39.000 0.106 0.000 1.365 84 F HN 0.335 nan 8.300 nan 0.000 0.475 85 T N -1.687 112.989 114.554 0.203 0.000 2.904 85 T HA 0.307 4.473 4.350 -0.306 0.000 0.290 85 T C 0.730 175.520 174.700 0.150 0.000 1.018 85 T CA -0.559 61.423 62.100 -0.196 0.000 1.075 85 T CB 1.343 70.009 68.868 -0.336 0.000 0.986 85 T HN 0.784 nan 8.240 nan 0.000 0.523 86 K N 1.502 122.009 120.400 0.178 0.000 2.059 86 K HA 0.069 4.206 4.320 -0.306 0.000 0.212 86 K C 1.197 177.987 176.600 0.316 0.000 1.050 86 K CA 1.478 57.828 56.287 0.106 0.000 0.927 86 K CB -0.918 31.616 32.500 0.058 0.000 0.714 86 K HN 1.170 nan 8.250 nan 0.000 0.447 87 G N 1.522 110.516 108.800 0.324 0.000 2.719 87 G HA2 -0.144 3.632 3.960 -0.306 0.000 0.686 87 G HA3 -0.144 3.632 3.960 -0.306 0.000 0.686 87 G C -1.001 174.045 174.900 0.245 0.000 1.201 87 G CA -0.253 44.972 45.100 0.209 0.000 0.768 87 G HN 0.534 nan 8.290 nan 0.000 0.629 88 H N -0.424 118.521 119.070 -0.208 0.000 3.037 88 H HA 0.661 5.038 4.556 -0.297 0.000 0.336 88 H C -1.262 173.721 175.328 -0.574 0.000 1.323 88 H CA -1.187 54.641 56.048 -0.367 0.000 1.159 88 H CB 0.733 30.126 29.762 -0.615 0.000 1.882 88 H HN 0.479 nan 8.280 nan 0.000 0.535 89 F N 0.606 120.423 119.950 -0.221 0.000 2.370 89 F HA 0.301 4.651 4.527 -0.295 0.000 0.319 89 F C 1.185 176.935 175.800 -0.082 0.000 1.129 89 F CA -0.223 57.647 58.000 -0.216 0.000 1.109 89 F CB 0.675 39.612 39.000 -0.106 0.000 1.262 89 F HN 0.485 nan 8.300 nan 0.000 0.534 90 H N -0.165 119.055 119.070 0.251 0.000 2.551 90 H HA 0.343 4.713 4.556 -0.310 0.000 0.358 90 H C 0.727 176.099 175.328 0.074 0.000 1.151 90 H CA -0.132 55.987 56.048 0.118 0.000 1.374 90 H CB 1.207 31.017 29.762 0.080 0.000 1.473 90 H HN 0.766 nan 8.280 nan 0.000 0.574 91 A N 3.080 125.997 122.820 0.162 0.000 1.883 91 A HA -0.145 3.992 4.320 -0.306 0.000 0.217 91 A C 0.730 178.355 177.584 0.068 0.000 1.186 91 A CA 1.194 53.286 52.037 0.091 0.000 0.624 91 A CB -0.231 18.811 19.000 0.071 0.000 0.822 91 A HN 0.642 nan 8.150 nan 0.000 0.444 92 K N 0.686 121.126 120.400 0.068 0.000 2.250 92 K HA 0.399 4.535 4.320 -0.306 0.000 0.285 92 K C 0.330 176.947 176.600 0.028 0.000 1.097 92 K CA -0.309 55.997 56.287 0.033 0.000 0.913 92 K CB 0.893 33.402 32.500 0.014 0.000 1.179 92 K HN 0.331 nan 8.250 nan 0.000 0.462 93 L N 1.916 123.122 121.223 -0.027 0.000 2.043 93 L HA -0.262 3.894 4.340 -0.306 0.000 0.212 93 L C 1.772 178.404 176.870 -0.396 0.000 1.075 93 L CA 1.524 56.298 54.840 -0.110 0.000 0.752 93 L CB -0.208 41.809 42.059 -0.070 0.000 0.891 93 L HN 0.715 nan 8.230 nan 0.000 0.432 94 D N -1.152 118.933 120.400 -0.525 0.000 2.324 94 D HA -0.075 4.381 4.640 -0.306 0.000 0.235 94 D C 0.596 176.787 176.300 -0.181 0.000 1.095 94 D CA -0.050 53.575 54.000 -0.626 0.000 0.871 94 D CB -0.167 40.355 40.800 -0.462 0.000 0.906 94 D HN -0.022 nan 8.370 nan 0.000 0.522 95 R N 0.819 121.301 120.500 -0.030 0.000 2.347 95 R HA 0.593 4.750 4.340 -0.306 0.000 0.304 95 R C 0.198 176.602 176.300 0.174 0.000 1.072 95 R CA -0.288 55.855 56.100 0.071 0.000 0.980 95 R CB 0.697 31.009 30.300 0.021 0.000 0.986 95 R HN 0.192 nan 8.270 nan 0.000 0.448 96 A N 2.332 125.209 122.820 0.095 0.000 2.259 96 A HA 0.558 4.695 4.320 -0.306 0.000 0.278 96 A C -0.420 177.220 177.584 0.094 0.000 1.107 96 A CA -0.213 51.850 52.037 0.043 0.000 0.828 96 A CB 0.574 19.590 19.000 0.028 0.000 1.111 96 A HN 0.703 nan 8.150 nan 0.000 0.498 97 E N -1.095 119.109 120.200 0.007 0.000 2.392 97 E HA 0.553 4.719 4.350 -0.306 0.000 0.279 97 E C -2.103 174.537 176.600 0.067 0.000 0.964 97 E CA -0.563 55.893 56.400 0.094 0.000 0.777 97 E CB 2.173 31.961 29.700 0.147 0.000 1.249 97 E HN 0.423 nan 8.360 nan 0.000 0.449 98 V N 3.392 123.386 119.914 0.133 0.000 2.487 98 V HA 0.430 4.367 4.120 -0.306 0.000 0.298 98 V C -1.303 174.878 176.094 0.145 0.000 1.028 98 V CA -0.661 61.727 62.300 0.146 0.000 0.860 98 V CB 1.122 33.014 31.823 0.116 0.000 0.991 98 V HN 0.584 nan 8.190 nan 0.000 0.427 99 Y N 2.940 123.212 120.300 -0.047 0.000 2.377 99 Y HA 0.662 5.065 4.550 -0.245 0.000 0.339 99 Y C 0.043 175.911 175.900 -0.053 0.000 1.011 99 Y CA -0.972 57.096 58.100 -0.053 0.000 1.093 99 Y CB 2.215 40.560 38.460 -0.192 0.000 1.201 99 Y HN 0.358 nan 8.280 nan 0.000 0.455 100 V N 3.376 123.340 119.914 0.082 0.000 2.349 100 V HA 0.580 4.516 4.120 -0.306 0.000 0.284 100 V C -0.024 176.063 176.094 -0.011 0.000 1.014 100 V CA -1.284 61.017 62.300 0.002 0.000 0.826 100 V CB 0.903 32.685 31.823 -0.069 0.000 1.009 100 V HN 0.907 nan 8.190 nan 0.000 0.431 101 A N 5.040 127.861 122.820 0.002 0.000 2.492 101 A HA 0.601 4.737 4.320 -0.306 0.000 0.254 101 A C 0.757 178.291 177.584 -0.083 0.000 1.091 101 A CA 0.076 52.108 52.037 -0.009 0.000 0.768 101 A CB 0.282 19.335 19.000 0.089 0.000 1.028 101 A HN 0.898 nan 8.150 nan 0.000 0.498 102 L N 1.168 122.301 121.223 -0.150 0.000 2.467 102 L HA 0.337 4.493 4.340 -0.306 0.000 0.213 102 L C 0.963 177.803 176.870 -0.051 0.000 1.053 102 L CA 0.588 55.300 54.840 -0.214 0.000 0.847 102 L CB 0.108 41.925 42.059 -0.403 0.000 1.075 102 L HN 0.727 nan 8.230 nan 0.000 0.479 103 K N -0.309 120.073 120.400 -0.031 0.000 2.523 103 K HA 0.511 4.647 4.320 -0.306 0.000 0.257 103 K C -0.538 176.152 176.600 0.150 0.000 0.932 103 K CA 0.158 56.478 56.287 0.055 0.000 0.812 103 K CB 2.198 34.722 32.500 0.039 0.000 1.326 103 K HN 0.083 nan 8.250 nan 0.000 0.433 104 G N 2.453 111.366 108.800 0.187 0.000 2.660 104 G HA2 -0.161 3.615 3.960 -0.306 0.000 0.215 104 G HA3 -0.161 3.615 3.960 -0.306 0.000 0.215 104 G C -1.447 173.628 174.900 0.293 0.000 1.345 104 G CA -0.731 44.521 45.100 0.254 0.000 0.877 104 G HN 0.479 nan 8.290 nan 0.000 0.549 105 K N 0.336 120.839 120.400 0.172 0.000 2.463 105 K HA 0.654 4.791 4.320 -0.306 0.000 0.255 105 K C 0.395 176.729 176.600 -0.443 0.000 0.942 105 K CA -0.047 56.210 56.287 -0.051 0.000 0.814 105 K CB 1.676 34.140 32.500 -0.060 0.000 1.122 105 K HN 1.292 nan 8.250 nan 0.000 0.425 106 G N 0.798 109.107 108.800 -0.817 0.000 2.677 106 G HA2 0.762 4.538 3.960 -0.306 0.000 0.283 106 G HA3 0.762 4.538 3.960 -0.306 0.000 0.283 106 G C -0.952 173.500 174.900 -0.748 0.000 1.221 106 G CA -0.242 44.106 45.100 -1.253 0.000 0.851 106 G HN 0.729 nan 8.290 nan 0.000 0.504 107 G N -1.360 106.994 108.800 -0.744 0.000 2.441 107 G HA2 0.562 4.338 3.960 -0.306 0.000 0.294 107 G HA3 0.562 4.338 3.960 -0.306 0.000 0.294 107 G C -1.646 172.784 174.900 -0.783 0.000 1.393 107 G CA -0.312 44.237 45.100 -0.918 0.000 0.796 107 G HN 0.808 nan 8.290 nan 0.000 0.494 108 M N 0.942 119.936 119.600 -1.010 0.000 2.321 108 M HA 0.637 4.934 4.480 -0.306 0.000 0.315 108 M C -1.318 174.700 176.300 -0.469 0.000 1.052 108 M CA -0.834 54.082 55.300 -0.639 0.000 0.936 108 M CB 1.696 33.904 32.600 -0.654 0.000 1.639 108 M HN 0.404 nan 8.290 nan 0.000 0.433 109 L N 5.674 126.763 121.223 -0.223 0.000 2.275 109 L HA 0.524 4.680 4.340 -0.306 0.000 0.288 109 L C -1.462 175.319 176.870 -0.149 0.000 1.046 109 L CA -0.673 54.092 54.840 -0.125 0.000 0.805 109 L CB 1.268 43.122 42.059 -0.342 0.000 1.193 109 L HN 0.661 nan 8.230 nan 0.000 0.426 110 L N 4.230 125.497 121.223 0.073 0.000 2.381 110 L HA 0.567 4.724 4.340 -0.306 0.000 0.268 110 L C -0.529 176.648 176.870 0.511 0.000 0.997 110 L CA -0.296 54.710 54.840 0.276 0.000 0.818 110 L CB 2.037 44.133 42.059 0.063 0.000 1.310 110 L HN 0.560 nan 8.230 nan 0.000 0.416 111 Q N -0.039 120.020 119.800 0.432 0.000 2.377 111 Q HA 0.699 4.855 4.340 -0.306 0.000 0.279 111 Q C -0.968 174.914 176.000 -0.197 0.000 1.049 111 Q CA -0.921 54.957 55.803 0.126 0.000 0.825 111 Q CB 2.144 30.809 28.738 -0.121 0.000 1.401 111 Q HN 0.635 nan 8.270 nan 0.000 0.404 112 T N -1.726 112.527 114.554 -0.502 0.000 2.788 112 T HA 0.342 4.509 4.350 -0.306 0.000 0.280 112 T C -1.827 172.863 174.700 -0.017 0.000 0.984 112 T CA -1.404 60.415 62.100 -0.468 0.000 0.972 112 T CB 0.490 68.927 68.868 -0.719 0.000 1.039 112 T HN 0.493 nan 8.240 nan 0.000 0.530 113 P HA -0.002 nan 4.420 nan 0.000 0.223 113 P C 0.760 178.039 177.300 -0.034 0.000 1.144 113 P CA 0.829 63.894 63.100 -0.059 0.000 0.783 113 P CB 0.009 31.585 31.700 -0.208 0.000 0.771 114 E N -1.769 118.392 120.200 -0.065 0.000 2.479 114 E HA 0.252 4.418 4.350 -0.306 0.000 0.193 114 E C 1.442 178.070 176.600 0.047 0.000 1.049 114 E CA 0.534 56.920 56.400 -0.023 0.000 0.870 114 E CB -0.708 28.953 29.700 -0.065 0.000 0.944 114 E HN 0.120 nan 8.360 nan 0.000 0.492 115 G N 1.023 109.845 108.800 0.037 0.000 2.159 115 G HA2 -0.256 3.521 3.960 -0.306 0.000 0.256 115 G HA3 -0.256 3.521 3.960 -0.306 0.000 0.256 115 G C -0.477 174.384 174.900 -0.064 0.000 0.977 115 G CA 0.039 45.150 45.100 0.018 0.000 0.652 115 G HN 0.252 nan 8.290 nan 0.000 0.531 116 D N 1.157 121.511 120.400 -0.078 0.000 2.487 116 D HA 0.444 4.900 4.640 -0.306 0.000 0.243 116 D C 0.623 176.966 176.300 0.072 0.000 1.154 116 D CA 1.445 55.431 54.000 -0.024 0.000 0.876 116 D CB 1.197 41.948 40.800 -0.082 0.000 1.161 116 D HN 0.812 nan 8.370 nan 0.000 0.478 117 A N 2.647 125.555 122.820 0.147 0.000 2.355 117 A HA 0.554 4.690 4.320 -0.306 0.000 0.317 117 A C -0.212 177.509 177.584 0.228 0.000 1.094 117 A CA -0.739 51.411 52.037 0.187 0.000 0.764 117 A CB 1.619 20.641 19.000 0.037 0.000 1.230 117 A HN 0.365 nan 8.150 nan 0.000 0.448 118 K N 1.579 122.117 120.400 0.230 0.000 2.427 118 K HA 0.461 4.597 4.320 -0.306 0.000 0.252 118 K C -1.659 175.000 176.600 0.099 0.000 0.931 118 K CA -0.416 55.922 56.287 0.084 0.000 0.793 118 K CB 1.347 33.756 32.500 -0.152 0.000 1.211 118 K HN 0.800 nan 8.250 nan 0.000 0.426 119 W N 7.609 128.845 121.300 -0.107 0.000 2.532 119 W HA 0.497 5.037 4.660 -0.201 0.000 0.321 119 W C -1.525 174.904 176.519 -0.151 0.000 1.037 119 W CA -0.866 56.398 57.345 -0.135 0.000 1.220 119 W CB 0.849 30.245 29.460 -0.107 0.000 1.361 119 W HN 0.329 nan 8.180 nan 0.000 0.468 120 I N 5.548 125.539 120.570 -0.964 0.000 2.410 120 I HA 0.028 4.015 4.170 -0.306 0.000 0.286 120 I C 0.579 176.008 176.117 -1.147 0.000 1.009 120 I CA -0.453 60.349 61.300 -0.830 0.000 1.111 120 I CB 1.245 38.912 38.000 -0.554 0.000 1.262 120 I HN 0.339 nan 8.210 nan 0.000 0.443 121 S N 7.482 122.694 115.700 -0.813 0.000 2.549 121 S HA 0.399 4.685 4.470 -0.306 0.000 0.286 121 S C -0.205 174.176 174.600 -0.365 0.000 1.314 121 S CA 0.044 57.937 58.200 -0.511 0.000 1.062 121 S CB 0.153 63.253 63.200 -0.167 0.000 0.865 121 S HN 0.503 nan 8.310 nan 0.000 0.498 122 M N 4.102 123.523 119.600 -0.298 0.000 2.259 122 M HA 0.483 4.780 4.480 -0.306 0.000 0.304 122 M C -0.467 175.851 176.300 0.030 0.000 1.019 122 M CA -0.301 54.939 55.300 -0.100 0.000 0.922 122 M CB 2.157 34.776 32.600 0.032 0.000 1.600 122 M HN 0.685 nan 8.290 nan 0.000 0.433 123 E N 2.367 122.606 120.200 0.065 0.000 2.433 123 E HA 0.512 4.679 4.350 -0.306 0.000 0.273 123 E C -2.662 173.996 176.600 0.096 0.000 0.950 123 E CA -2.236 54.223 56.400 0.098 0.000 0.796 123 E CB 2.219 31.944 29.700 0.041 0.000 1.330 123 E HN 0.257 nan 8.360 nan 0.000 0.455 124 P HA -0.011 nan 4.420 nan 0.000 0.261 124 P C 0.460 177.784 177.300 0.040 0.000 1.183 124 P CA 1.244 64.381 63.100 0.062 0.000 0.761 124 P CB 0.270 32.013 31.700 0.071 0.000 0.785 125 G N 1.850 110.661 108.800 0.019 0.000 2.234 125 G HA2 -0.211 3.566 3.960 -0.306 0.000 0.235 125 G HA3 -0.211 3.566 3.960 -0.306 0.000 0.235 125 G C 0.278 175.178 174.900 0.001 0.000 0.997 125 G CA -0.111 44.997 45.100 0.013 0.000 0.623 125 G HN 0.569 nan 8.290 nan 0.000 0.514 126 T N 1.775 116.330 114.554 0.002 0.000 2.799 126 T HA 0.470 4.636 4.350 -0.306 0.000 0.296 126 T C 0.339 175.029 174.700 -0.017 0.000 0.947 126 T CA 0.136 62.226 62.100 -0.017 0.000 1.141 126 T CB 2.057 70.907 68.868 -0.030 0.000 0.891 126 T HN 0.448 nan 8.240 nan 0.000 0.533 127 V N 5.061 124.963 119.914 -0.021 0.000 2.394 127 V HA 0.357 4.294 4.120 -0.306 0.000 0.282 127 V C 0.098 176.179 176.094 -0.022 0.000 1.031 127 V CA -0.709 61.587 62.300 -0.006 0.000 0.881 127 V CB 1.702 33.527 31.823 0.002 0.000 0.982 127 V HN 0.656 nan 8.190 nan 0.000 0.451 128 V N 5.364 125.267 119.914 -0.018 0.000 2.384 128 V HA 0.301 4.237 4.120 -0.306 0.000 0.287 128 V C -0.618 175.469 176.094 -0.011 0.000 1.020 128 V CA -0.787 61.463 62.300 -0.083 0.000 0.850 128 V CB 1.390 33.068 31.823 -0.241 0.000 0.987 128 V HN 0.792 nan 8.190 nan 0.000 0.436 129 Y N 5.191 125.411 120.300 -0.134 0.000 2.452 129 Y HA 0.462 4.810 4.550 -0.337 0.000 0.348 129 Y C -0.005 175.781 175.900 -0.189 0.000 0.985 129 Y CA -0.280 57.751 58.100 -0.116 0.000 1.214 129 Y CB 1.094 39.496 38.460 -0.097 0.000 1.136 129 Y HN 0.425 nan 8.280 nan 0.000 0.523 130 V N 10.212 129.760 119.914 -0.611 0.000 2.339 130 V HA 0.249 4.185 4.120 -0.306 0.000 0.261 130 V C -2.052 173.564 176.094 -0.797 0.000 1.058 130 V CA -1.820 60.097 62.300 -0.637 0.000 0.897 130 V CB 0.280 31.791 31.823 -0.521 0.000 1.052 130 V HN 0.711 nan 8.190 nan 0.000 0.480 131 P HA 0.307 nan 4.420 nan 0.000 0.274 131 P C -2.703 174.640 177.300 0.071 0.000 1.256 131 P CA -2.091 60.755 63.100 -0.423 0.000 0.795 131 P CB -0.185 31.504 31.700 -0.017 0.000 1.038 132 P HA -0.099 nan 4.420 nan 0.000 0.263 132 P C -0.551 176.923 177.300 0.291 0.000 1.175 132 P CA 1.064 64.220 63.100 0.093 0.000 0.761 132 P CB -0.363 31.386 31.700 0.081 0.000 0.794 133 Y N -1.710 118.698 120.300 0.181 0.000 4.884 133 Y HA -0.189 4.174 4.550 -0.311 0.000 0.276 133 Y C 0.019 175.967 175.900 0.080 0.000 0.915 133 Y CA 0.531 58.690 58.100 0.098 0.000 1.768 133 Y CB -2.639 35.795 38.460 -0.042 0.000 1.172 133 Y HN 0.389 nan 8.280 nan 0.000 0.470 134 W N 2.048 123.442 121.300 0.157 0.000 2.332 134 W HA 0.701 5.232 4.660 -0.216 0.000 0.306 134 W C 0.553 176.999 176.519 -0.123 0.000 1.149 134 W CA -0.148 57.213 57.345 0.027 0.000 1.271 134 W CB 0.645 30.077 29.460 -0.048 0.000 1.243 134 W HN 0.223 nan 8.180 nan 0.000 0.459 135 A N 4.761 127.356 122.820 -0.374 0.000 2.425 135 A HA 0.366 4.502 4.320 -0.306 0.000 0.242 135 A C -0.220 177.269 177.584 -0.158 0.000 1.077 135 A CA 0.039 51.571 52.037 -0.843 0.000 0.781 135 A CB 0.076 17.949 19.000 -1.879 0.000 1.020 135 A HN 0.670 nan 8.150 nan 0.000 0.494 136 H N 0.346 119.246 119.070 -0.284 0.000 2.865 136 H HA 0.693 5.078 4.556 -0.285 0.000 0.362 136 H C -0.910 174.267 175.328 -0.252 0.000 1.114 136 H CA -0.831 55.077 56.048 -0.232 0.000 1.208 136 H CB 0.998 30.530 29.762 -0.383 0.000 1.727 136 H HN 0.809 nan 8.280 nan 0.000 0.534 137 R N 1.989 122.275 120.500 -0.358 0.000 2.628 137 R HA 0.431 4.588 4.340 -0.306 0.000 0.288 137 R C -1.024 175.090 176.300 -0.310 0.000 0.980 137 R CA -0.463 55.385 56.100 -0.420 0.000 0.891 137 R CB 1.823 31.580 30.300 -0.906 0.000 1.188 137 R HN 0.860 nan 8.270 nan 0.000 0.450 138 T N 0.102 114.578 114.554 -0.129 0.000 2.929 138 T HA 0.604 4.771 4.350 -0.306 0.000 0.284 138 T C -0.310 174.479 174.700 0.148 0.000 1.014 138 T CA -0.697 61.384 62.100 -0.031 0.000 1.051 138 T CB 1.811 70.714 68.868 0.059 0.000 1.028 138 T HN 0.230 nan 8.240 nan 0.000 0.485 139 V N 2.330 122.329 119.914 0.142 0.000 2.709 139 V HA 0.496 4.433 4.120 -0.306 0.000 0.308 139 V C -0.506 175.588 176.094 0.001 0.000 1.062 139 V CA -1.075 61.353 62.300 0.213 0.000 0.901 139 V CB 1.945 33.944 31.823 0.295 0.000 1.003 139 V HN 0.980 nan 8.190 nan 0.000 0.425 140 N N 4.011 122.784 118.700 0.122 0.000 2.462 140 N HA 0.342 4.899 4.740 -0.306 0.000 0.242 140 N C 0.327 175.714 175.510 -0.206 0.000 1.010 140 N CA -0.491 52.545 53.050 -0.023 0.000 0.939 140 N CB 1.230 39.860 38.487 0.240 0.000 1.127 140 N HN 0.808 nan 8.380 nan 0.000 0.509 141 I N 0.464 120.743 120.570 -0.485 0.000 3.904 141 I HA 0.508 4.494 4.170 -0.306 0.000 0.333 141 I C 0.695 176.504 176.117 -0.514 0.000 1.361 141 I CA -0.542 60.161 61.300 -0.994 0.000 1.116 141 I CB 0.312 37.794 38.000 -0.864 0.000 1.028 141 I HN 0.248 nan 8.210 nan 0.000 0.398 142 G N 1.457 110.132 108.800 -0.207 0.000 3.075 142 G HA2 0.394 4.170 3.960 -0.306 0.000 0.253 142 G HA3 0.394 4.170 3.960 -0.306 0.000 0.253 142 G C -0.743 174.176 174.900 0.032 0.000 1.353 142 G CA 0.028 45.096 45.100 -0.054 0.000 1.051 142 G HN 0.373 nan 8.290 nan 0.000 0.553 143 D N -1.883 118.546 120.400 0.049 0.000 2.440 143 D HA 0.137 4.593 4.640 -0.306 0.000 0.216 143 D C 0.428 176.774 176.300 0.076 0.000 1.150 143 D CA -0.201 53.835 54.000 0.059 0.000 0.832 143 D CB 0.276 41.105 40.800 0.048 0.000 0.992 143 D HN 0.627 nan 8.370 nan 0.000 0.502 144 E N -0.589 119.666 120.200 0.092 0.000 2.336 144 E HA 0.544 4.710 4.350 -0.306 0.000 0.267 144 E C -2.913 173.772 176.600 0.141 0.000 0.906 144 E CA -2.782 53.685 56.400 0.113 0.000 0.781 144 E CB 1.418 31.175 29.700 0.096 0.000 1.261 144 E HN -0.275 nan 8.360 nan 0.000 0.436 145 P HA -0.078 nan 4.420 nan 0.000 0.261 145 P C -1.322 176.062 177.300 0.141 0.000 1.173 145 P CA 0.288 63.428 63.100 0.066 0.000 0.760 145 P CB 0.045 31.718 31.700 -0.045 0.000 0.783 146 F N 5.676 125.629 119.950 0.004 0.000 2.385 146 F HA 0.482 4.806 4.527 -0.338 0.000 0.360 146 F C -0.580 175.239 175.800 0.030 0.000 1.122 146 F CA -0.848 57.193 58.000 0.068 0.000 1.090 146 F CB 0.100 39.184 39.000 0.140 0.000 1.150 146 F HN 0.132 nan 8.300 nan 0.000 0.472 147 I N 8.297 128.649 120.570 -0.364 0.000 2.433 147 I HA 0.458 4.444 4.170 -0.306 0.000 0.292 147 I C -1.012 174.821 176.117 -0.474 0.000 1.001 147 I CA -0.818 60.217 61.300 -0.443 0.000 1.119 147 I CB 1.460 39.324 38.000 -0.227 0.000 1.289 147 I HN 0.556 nan 8.210 nan 0.000 0.438 148 F N 5.051 124.758 119.950 -0.405 0.000 2.662 148 F HA 0.748 5.125 4.527 -0.250 0.000 0.312 148 F C -1.716 173.965 175.800 -0.199 0.000 1.113 148 F CA -1.304 56.496 58.000 -0.333 0.000 0.951 148 F CB 1.327 40.124 39.000 -0.338 0.000 1.344 148 F HN 0.224 nan 8.300 nan 0.000 0.462 149 L N 2.526 123.782 121.223 0.056 0.000 2.329 149 L HA 0.923 5.080 4.340 -0.306 0.000 0.279 149 L C -0.862 176.023 176.870 0.026 0.000 1.014 149 L CA -0.684 54.173 54.840 0.027 0.000 0.814 149 L CB 1.413 43.443 42.059 -0.048 0.000 1.257 149 L HN 1.003 nan 8.230 nan 0.000 0.424 150 A N 5.596 128.421 122.820 0.008 0.000 2.331 150 A HA 0.820 4.956 4.320 -0.306 0.000 0.320 150 A C -1.120 176.564 177.584 0.166 0.000 1.138 150 A CA -0.412 51.533 52.037 -0.153 0.000 0.790 150 A CB 0.683 19.425 19.000 -0.430 0.000 1.206 150 A HN 0.590 nan 8.150 nan 0.000 0.470 151 I N 2.869 123.521 120.570 0.136 0.000 2.406 151 I HA 0.578 4.564 4.170 -0.306 0.000 0.290 151 I C -0.789 175.458 176.117 0.218 0.000 0.999 151 I CA -0.303 61.087 61.300 0.149 0.000 1.124 151 I CB 1.412 39.444 38.000 0.053 0.000 1.289 151 I HN 0.627 nan 8.210 nan 0.000 0.441 152 Y N 4.027 124.346 120.300 0.032 0.000 2.571 152 Y HA 0.768 5.132 4.550 -0.310 0.000 0.341 152 Y C -3.161 172.717 175.900 -0.036 0.000 1.076 152 Y CA -3.712 54.376 58.100 -0.022 0.000 1.029 152 Y CB 0.659 39.083 38.460 -0.061 0.000 1.308 152 Y HN 0.293 nan 8.280 nan 0.000 0.461 153 P HA 0.100 nan 4.420 nan 0.000 0.265 153 P C 0.373 177.653 177.300 -0.035 0.000 1.193 153 P CA 0.880 63.968 63.100 -0.021 0.000 0.765 153 P CB 1.091 32.784 31.700 -0.011 0.000 0.823 154 A N 3.800 126.584 122.820 -0.060 0.000 2.070 154 A HA -0.178 3.959 4.320 -0.306 0.000 0.220 154 A C 1.394 178.984 177.584 0.009 0.000 1.159 154 A CA 1.850 53.860 52.037 -0.045 0.000 0.656 154 A CB -0.873 18.107 19.000 -0.034 0.000 0.800 154 A HN 0.621 nan 8.150 nan 0.000 0.453 155 D N -1.097 119.306 120.400 0.004 0.000 2.340 155 D HA 0.380 4.837 4.640 -0.306 0.000 0.217 155 D C 1.306 177.603 176.300 -0.005 0.000 1.081 155 D CA 0.634 54.640 54.000 0.011 0.000 0.842 155 D CB -0.283 40.523 40.800 0.011 0.000 0.934 155 D HN 0.248 nan 8.370 nan 0.000 0.511 156 A N 0.936 123.731 122.820 -0.042 0.000 1.902 156 A HA 0.350 4.487 4.320 -0.306 0.000 0.217 156 A C 1.657 179.191 177.584 -0.083 0.000 1.181 156 A CA 1.358 53.306 52.037 -0.147 0.000 0.623 156 A CB -1.196 17.497 19.000 -0.510 0.000 0.818 156 A HN 0.752 nan 8.150 nan 0.000 0.443 157 G N -2.171 106.588 108.800 -0.069 0.000 2.877 157 G HA2 -0.107 3.669 3.960 -0.306 0.000 0.279 157 G HA3 -0.107 3.669 3.960 -0.306 0.000 0.279 157 G C -0.562 174.231 174.900 -0.178 0.000 1.431 157 G CA 0.113 45.200 45.100 -0.021 0.000 0.883 157 G HN 1.013 nan 8.290 nan 0.000 0.547 158 H N -0.007 119.049 119.070 -0.023 0.000 2.658 158 H HA 0.542 4.914 4.556 -0.308 0.000 0.337 158 H C -0.881 174.334 175.328 -0.187 0.000 1.009 158 H CA -0.312 55.580 56.048 -0.259 0.000 1.231 158 H CB 1.980 31.483 29.762 -0.432 0.000 1.508 158 H HN 0.524 nan 8.280 nan 0.000 0.517 159 D N 2.973 123.332 120.400 -0.067 0.000 2.460 159 D HA 0.096 4.552 4.640 -0.306 0.000 0.232 159 D C -0.335 175.985 176.300 0.033 0.000 1.079 159 D CA -0.288 53.740 54.000 0.046 0.000 0.864 159 D CB 0.385 41.258 40.800 0.122 0.000 1.048 159 D HN 0.548 nan 8.370 nan 0.000 0.523 160 Y N 1.521 121.954 120.300 0.221 0.000 2.509 160 Y HA 0.202 4.569 4.550 -0.305 0.000 0.270 160 Y C 2.330 178.342 175.900 0.187 0.000 1.103 160 Y CA 0.210 58.448 58.100 0.231 0.000 1.278 160 Y CB 0.545 39.133 38.460 0.213 0.000 1.087 160 Y HN 0.512 nan 8.280 nan 0.000 0.542 161 G N 0.506 109.472 108.800 0.276 0.000 2.514 161 G HA2 -0.354 3.422 3.960 -0.306 0.000 0.217 161 G HA3 -0.354 3.422 3.960 -0.306 0.000 0.217 161 G C 1.806 176.776 174.900 0.115 0.000 1.198 161 G CA 2.077 47.278 45.100 0.168 0.000 0.780 161 G HN 0.420 nan 8.290 nan 0.000 0.565 162 T N -0.421 114.201 114.554 0.115 0.000 2.867 162 T HA 0.001 4.168 4.350 -0.306 0.000 0.268 162 T C 2.290 177.045 174.700 0.091 0.000 1.057 162 T CA 1.018 63.165 62.100 0.079 0.000 1.136 162 T CB -0.113 68.791 68.868 0.060 0.000 0.874 162 T HN 0.075 nan 8.240 nan 0.000 0.466 163 I N 2.534 123.184 120.570 0.134 0.000 2.252 163 I HA 0.028 4.014 4.170 -0.306 0.000 0.245 163 I C 3.124 179.247 176.117 0.010 0.000 1.102 163 I CA 0.964 62.311 61.300 0.079 0.000 1.385 163 I CB -1.797 36.273 38.000 0.117 0.000 1.064 163 I HN 0.364 nan 8.210 nan 0.000 0.414 164 A N 1.285 124.116 122.820 0.018 0.000 1.978 164 A HA -0.220 3.916 4.320 -0.306 0.000 0.220 164 A C 2.201 179.612 177.584 -0.288 0.000 1.170 164 A CA 1.964 53.853 52.037 -0.246 0.000 0.636 164 A CB -0.587 18.413 19.000 -0.000 0.000 0.810 164 A HN 0.687 nan 8.150 nan 0.000 0.448 165 E N -1.282 118.844 120.200 -0.124 0.000 2.166 165 E HA 0.023 4.190 4.350 -0.306 0.000 0.192 165 E C 1.806 178.350 176.600 -0.093 0.000 0.967 165 E CA 1.030 57.365 56.400 -0.109 0.000 0.840 165 E CB -0.104 29.556 29.700 -0.068 0.000 0.795 165 E HN 0.492 nan 8.360 nan 0.000 0.470 166 K N 0.231 120.603 120.400 -0.046 0.000 2.399 166 K HA 0.179 4.315 4.320 -0.306 0.000 0.196 166 K C 0.569 177.280 176.600 0.185 0.000 1.103 166 K CA 0.586 56.877 56.287 0.006 0.000 0.986 166 K CB 0.939 33.413 32.500 -0.043 0.000 0.952 166 K HN 0.260 nan 8.250 nan 0.000 0.541 167 G N 0.718 109.586 108.800 0.113 0.000 2.697 167 G HA2 -0.303 3.473 3.960 -0.306 0.000 0.240 167 G HA3 -0.303 3.473 3.960 -0.306 0.000 0.240 167 G C -0.568 174.428 174.900 0.160 0.000 1.346 167 G CA -0.442 44.746 45.100 0.147 0.000 0.887 167 G HN 0.105 nan 8.290 nan 0.000 0.569 168 F N 0.761 120.654 119.950 -0.095 0.000 2.377 168 F HA 0.511 4.852 4.527 -0.310 0.000 0.328 168 F C 1.981 177.451 175.800 -0.550 0.000 1.094 168 F CA 0.366 58.183 58.000 -0.306 0.000 1.093 168 F CB 1.873 40.694 39.000 -0.297 0.000 1.214 168 F HN 0.665 nan 8.300 nan 0.000 0.518 169 S N 0.197 115.312 115.700 -0.976 0.000 2.474 169 S HA 0.018 4.305 4.470 -0.306 0.000 0.235 169 S C 0.409 174.693 174.600 -0.527 0.000 0.997 169 S CA 0.622 57.967 58.200 -1.426 0.000 0.949 169 S CB -0.309 61.976 63.200 -1.524 0.000 0.766 169 S HN 0.396 nan 8.310 nan 0.000 0.517 170 K N 1.364 121.618 120.400 -0.243 0.000 2.318 170 K HA 0.623 4.760 4.320 -0.306 0.000 0.249 170 K C -0.300 176.261 176.600 -0.065 0.000 0.942 170 K CA -0.757 55.460 56.287 -0.116 0.000 0.808 170 K CB 2.157 34.605 32.500 -0.086 0.000 1.189 170 K HN 0.421 nan 8.250 nan 0.000 0.428 171 I N -2.215 118.330 120.570 -0.041 0.000 2.846 171 I HA 0.581 4.567 4.170 -0.306 0.000 0.307 171 I C -0.587 175.511 176.117 -0.032 0.000 1.053 171 I CA -1.291 60.011 61.300 0.005 0.000 1.050 171 I CB 2.058 40.111 38.000 0.088 0.000 1.239 171 I HN 0.049 nan 8.210 nan 0.000 0.439 172 V N 5.420 125.356 119.914 0.037 0.000 2.350 172 V HA 0.516 4.453 4.120 -0.306 0.000 0.285 172 V C 0.027 176.249 176.094 0.214 0.000 1.014 172 V CA -0.382 61.917 62.300 -0.002 0.000 0.831 172 V CB 0.895 32.634 31.823 -0.139 0.000 1.000 172 V HN 0.713 nan 8.190 nan 0.000 0.433 173 I N 0.604 121.247 120.570 0.120 0.000 3.002 173 I HA 0.765 4.752 4.170 -0.306 0.000 0.310 173 I C -0.455 175.673 176.117 0.018 0.000 1.087 173 I CA -0.909 60.395 61.300 0.007 0.000 1.017 173 I CB 2.466 40.453 38.000 -0.022 0.000 1.226 173 I HN 0.546 nan 8.210 nan 0.000 0.443 174 E N 2.464 122.510 120.200 -0.258 0.000 2.156 174 E HA 0.377 4.543 4.350 -0.306 0.000 0.279 174 E C -1.261 175.291 176.600 -0.080 0.000 0.965 174 E CA -0.408 55.927 56.400 -0.108 0.000 0.789 174 E CB 1.247 30.820 29.700 -0.212 0.000 1.098 174 E HN 0.681 nan 8.360 nan 0.000 0.397 175 E N 3.901 124.087 120.200 -0.023 0.000 2.291 175 E HA 0.176 4.342 4.350 -0.306 0.000 0.276 175 E C -1.039 175.557 176.600 -0.007 0.000 0.896 175 E CA -0.408 55.980 56.400 -0.021 0.000 0.774 175 E CB 0.782 30.472 29.700 -0.017 0.000 1.227 175 E HN 0.791 nan 8.360 nan 0.000 0.413 176 N N 2.709 121.404 118.700 -0.008 0.000 2.735 176 N HA -0.284 4.273 4.740 -0.306 0.000 0.248 176 N C 0.580 176.093 175.510 0.004 0.000 1.083 176 N CA 0.443 53.492 53.050 -0.002 0.000 0.703 176 N CB -0.817 37.669 38.487 -0.002 0.000 1.005 176 N HN 0.908 nan 8.380 nan 0.000 0.550 177 G N -0.847 107.957 108.800 0.007 0.000 2.184 177 G HA2 -0.341 3.435 3.960 -0.306 0.000 0.264 177 G HA3 -0.341 3.435 3.960 -0.306 0.000 0.264 177 G C -0.173 174.747 174.900 0.034 0.000 0.975 177 G CA 0.930 46.041 45.100 0.019 0.000 0.642 177 G HN 0.594 nan 8.290 nan 0.000 0.536 178 E N -0.644 119.576 120.200 0.033 0.000 2.207 178 E HA 0.555 4.722 4.350 -0.306 0.000 0.270 178 E C -0.007 176.637 176.600 0.073 0.000 0.927 178 E CA -1.014 55.409 56.400 0.038 0.000 0.799 178 E CB 2.453 32.162 29.700 0.014 0.000 1.172 178 E HN 0.073 nan 8.360 nan 0.000 0.404 179 V N 3.199 123.159 119.914 0.076 0.000 2.470 179 V HA 0.120 4.056 4.120 -0.306 0.000 0.276 179 V C -0.063 176.016 176.094 -0.026 0.000 1.040 179 V CA 0.119 62.473 62.300 0.090 0.000 1.008 179 V CB 0.087 31.899 31.823 -0.017 0.000 0.990 179 V HN 0.537 nan 8.190 nan 0.000 0.477 180 K N 3.851 124.230 120.400 -0.034 0.000 2.378 180 K HA 0.653 4.790 4.320 -0.306 0.000 0.252 180 K C -1.374 175.107 176.600 -0.198 0.000 0.931 180 K CA -0.804 55.419 56.287 -0.107 0.000 0.794 180 K CB 2.652 35.121 32.500 -0.053 0.000 1.181 180 K HN 0.391 nan 8.250 nan 0.000 0.425 181 V N 3.813 123.558 119.914 -0.282 0.000 2.311 181 V HA 0.285 4.221 4.120 -0.306 0.000 0.275 181 V C -0.059 175.938 176.094 -0.161 0.000 1.022 181 V CA -0.721 61.387 62.300 -0.320 0.000 0.830 181 V CB 0.819 32.341 31.823 -0.501 0.000 1.012 181 V HN 0.591 nan 8.190 nan 0.000 0.452 182 V N 0.892 120.742 119.914 -0.107 0.000 3.074 182 V HA 0.689 4.625 4.120 -0.306 0.000 0.314 182 V C -0.438 175.630 176.094 -0.043 0.000 1.117 182 V CA -1.150 61.116 62.300 -0.057 0.000 1.014 182 V CB 2.129 33.932 31.823 -0.032 0.000 1.057 182 V HN 0.564 nan 8.190 nan 0.000 0.438 183 D N 2.761 123.148 120.400 -0.023 0.000 2.533 183 D HA 0.049 4.505 4.640 -0.306 0.000 0.236 183 D C 0.113 176.425 176.300 0.019 0.000 1.137 183 D CA 0.722 54.714 54.000 -0.013 0.000 0.867 183 D CB 0.183 40.995 40.800 0.021 0.000 1.170 183 D HN 0.721 nan 8.370 nan 0.000 0.474 184 N N 3.009 121.722 118.700 0.021 0.000 2.452 184 N HA 0.030 4.587 4.740 -0.306 0.000 0.266 184 N C -1.808 173.795 175.510 0.155 0.000 1.209 184 N CA -1.485 51.623 53.050 0.097 0.000 0.929 184 N CB 1.147 39.709 38.487 0.125 0.000 1.063 184 N HN 0.051 nan 8.380 nan 0.000 0.472 185 P HA -0.006 nan 4.420 nan 0.000 0.217 185 P C 0.761 178.136 177.300 0.124 0.000 1.151 185 P CA 1.111 64.278 63.100 0.112 0.000 0.828 185 P CB 0.315 32.064 31.700 0.082 0.000 0.788 186 R N -2.266 118.316 120.500 0.136 0.000 2.323 186 R HA -0.002 4.155 4.340 -0.306 0.000 0.198 186 R C 1.042 177.429 176.300 0.145 0.000 0.988 186 R CA 0.162 56.329 56.100 0.113 0.000 1.041 186 R CB -0.169 30.189 30.300 0.097 0.000 0.926 186 R HN 0.371 nan 8.270 nan 0.000 0.476 187 W N 0.000 121.304 121.300 0.006 0.000 2.388 187 W HA 0.000 4.483 4.660 -0.296 0.000 0.303 187 W CA 0.000 57.343 57.345 -0.003 0.000 1.226 187 W CB 0.000 29.463 29.460 0.006 0.000 1.126 187 W HN 0.000 nan 8.180 nan 0.000 0.535