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 3m3f_1_A DATA FIRST_RESID 4 DATA SEQUENCE RTIVVTTILE SPYVMYKKNH EQLEGNERYE GYCVDLAYEI AKHVRIKYKL DATA SEQUENCE SIVGDGKYGA RDPETKIWNG MVGELVYGRA DIAVAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLAKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VYEKMWSYMK SAEPSVFTKT TADGVARVRK SKGKFAFLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGVA TPKGSALGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.316 176.300 0.027 0.000 0.893 4 R CA 0.000 56.110 56.100 0.017 0.000 0.921 4 R CB 0.000 30.308 30.300 0.013 0.000 0.687 5 T N 5.043 119.611 114.554 0.023 0.000 2.775 5 T HA 0.332 4.676 4.350 -0.010 0.000 0.287 5 T C 0.610 175.335 174.700 0.041 0.000 0.909 5 T CA -0.188 61.931 62.100 0.032 0.000 1.081 5 T CB -0.340 68.536 68.868 0.014 0.000 0.891 5 T HN 0.156 nan 8.240 nan 0.000 0.544 6 I N 2.135 122.743 120.570 0.063 0.000 2.416 6 I HA 0.471 4.635 4.170 -0.010 0.000 0.288 6 I C 0.388 176.552 176.117 0.078 0.000 1.051 6 I CA -0.975 60.358 61.300 0.056 0.000 1.375 6 I CB 0.443 38.472 38.000 0.048 0.000 1.407 6 I HN 0.296 nan 8.210 nan 0.000 0.516 7 V N 7.335 127.278 119.914 0.049 0.000 2.498 7 V HA 0.596 4.710 4.120 -0.010 0.000 0.279 7 V C 0.111 176.230 176.094 0.043 0.000 1.048 7 V CA -0.395 61.937 62.300 0.053 0.000 0.967 7 V CB 1.355 33.196 31.823 0.031 0.000 0.988 7 V HN 0.948 nan 8.190 nan 0.000 0.473 8 V N 4.055 124.008 119.914 0.064 0.000 2.328 8 V HA 0.542 4.656 4.120 -0.010 0.000 0.278 8 V C 0.249 176.335 176.094 -0.014 0.000 1.021 8 V CA 0.275 62.587 62.300 0.020 0.000 0.838 8 V CB 0.774 32.609 31.823 0.021 0.000 0.999 8 V HN 1.162 nan 8.190 nan 0.000 0.447 9 T N 4.700 119.230 114.554 -0.039 0.000 2.898 9 T HA 0.528 4.872 4.350 -0.010 0.000 0.301 9 T C 0.035 174.677 174.700 -0.098 0.000 1.049 9 T CA 0.981 63.043 62.100 -0.065 0.000 1.095 9 T CB 0.811 69.641 68.868 -0.063 0.000 0.976 9 T HN 1.380 nan 8.240 nan 0.000 0.539 10 T N 2.686 117.156 114.554 -0.140 0.000 2.686 10 T HA 0.525 4.869 4.350 -0.010 0.000 0.308 10 T C -2.025 172.534 174.700 -0.236 0.000 1.667 10 T CA -0.684 61.305 62.100 -0.185 0.000 0.987 10 T CB 0.737 69.491 68.868 -0.189 0.000 1.652 10 T HN 0.707 nan 8.240 nan 0.000 0.496 11 I N 1.737 122.145 120.570 -0.271 0.000 2.686 11 I HA 0.569 4.733 4.170 -0.010 0.000 0.295 11 I C -1.083 174.884 176.117 -0.250 0.000 1.114 11 I CA -1.339 59.786 61.300 -0.291 0.000 1.038 11 I CB 1.709 39.441 38.000 -0.446 0.000 1.238 11 I HN 0.637 nan 8.210 nan 0.000 0.420 12 L N 6.139 127.227 121.223 -0.225 0.000 2.433 12 L HA 0.281 4.615 4.340 -0.010 0.000 0.284 12 L C -0.600 176.216 176.870 -0.089 0.000 1.120 12 L CA 0.424 55.143 54.840 -0.201 0.000 0.879 12 L CB -0.150 41.773 42.059 -0.227 0.000 1.232 12 L HN 0.480 nan 8.230 nan 0.000 0.454 13 E N 1.921 122.094 120.200 -0.044 0.000 2.304 13 E HA 0.357 4.701 4.350 -0.010 0.000 0.277 13 E C -1.288 175.315 176.600 0.006 0.000 0.898 13 E CA -0.428 56.022 56.400 0.083 0.000 0.764 13 E CB 1.743 31.585 29.700 0.238 0.000 1.216 13 E HN 0.302 nan 8.360 nan 0.000 0.419 14 S N 5.314 120.952 115.700 -0.104 0.000 2.525 14 S HA 0.417 4.881 4.470 -0.010 0.000 0.278 14 S C -2.089 171.910 174.600 -1.002 0.000 1.234 14 S CA -1.160 56.778 58.200 -0.438 0.000 1.058 14 S CB 1.257 64.316 63.200 -0.234 0.000 0.983 14 S HN 0.454 nan 8.310 nan 0.000 0.495 15 P HA 0.260 nan 4.420 nan 0.000 0.262 15 P C -0.148 176.587 177.300 -0.941 0.000 1.651 15 P CA -0.194 62.187 63.100 -1.198 0.000 1.119 15 P CB -0.098 30.795 31.700 -1.345 0.000 1.552 16 Y N 0.054 120.099 120.300 -0.426 0.000 2.109 16 Y HA 0.026 4.569 4.550 -0.011 0.000 0.285 16 Y C 1.509 177.209 175.900 -0.333 0.000 1.131 16 Y CA 1.011 58.962 58.100 -0.248 0.000 1.121 16 Y CB -0.549 37.856 38.460 -0.092 0.000 0.987 16 Y HN -0.121 nan 8.280 nan 0.000 0.495 17 V N 1.027 120.861 119.914 -0.132 0.000 2.733 17 V HA 0.624 4.738 4.120 -0.010 0.000 0.306 17 V C -1.367 174.585 176.094 -0.235 0.000 1.084 17 V CA -0.832 61.330 62.300 -0.231 0.000 0.905 17 V CB 1.605 33.269 31.823 -0.264 0.000 1.010 17 V HN 0.214 nan 8.190 nan 0.000 0.424 18 M N 5.884 125.362 119.600 -0.203 0.000 2.470 18 M HA 0.542 5.016 4.480 -0.010 0.000 0.285 18 M C -1.612 174.646 176.300 -0.071 0.000 1.213 18 M CA -0.525 54.679 55.300 -0.160 0.000 0.901 18 M CB 2.417 34.958 32.600 -0.098 0.000 1.718 18 M HN 0.603 nan 8.290 nan 0.000 0.469 19 Y N 1.466 121.774 120.300 0.013 0.000 2.578 19 Y HA 0.148 4.690 4.550 -0.012 0.000 0.339 19 Y C 0.754 176.659 175.900 0.007 0.000 1.231 19 Y CA 0.264 58.307 58.100 -0.095 0.000 1.461 19 Y CB 0.298 38.482 38.460 -0.460 0.000 1.323 19 Y HN 0.437 nan 8.280 nan 0.000 0.590 20 K N 2.008 122.536 120.400 0.212 0.000 2.276 20 K HA -0.016 4.298 4.320 -0.010 0.000 0.259 20 K C 1.249 177.974 176.600 0.208 0.000 1.001 20 K CA -0.378 56.018 56.287 0.182 0.000 0.927 20 K CB 0.687 33.269 32.500 0.137 0.000 0.969 20 K HN 0.643 nan 8.250 nan 0.000 0.490 21 K N 1.691 122.179 120.400 0.147 0.000 1.998 21 K HA -0.270 4.044 4.320 -0.010 0.000 0.228 21 K C -0.118 176.558 176.600 0.126 0.000 1.053 21 K CA 2.056 58.416 56.287 0.123 0.000 0.988 21 K CB -0.134 32.413 32.500 0.078 0.000 0.735 21 K HN 0.492 nan 8.250 nan 0.000 0.448 22 N N 0.630 119.369 118.700 0.066 0.000 2.558 22 N HA 0.046 4.780 4.740 -0.010 0.000 0.233 22 N C 0.256 175.753 175.510 -0.020 0.000 1.038 22 N CA -0.342 52.698 53.050 -0.016 0.000 0.934 22 N CB 0.990 39.450 38.487 -0.044 0.000 1.175 22 N HN 0.395 nan 8.380 nan 0.000 0.512 23 H N 1.514 120.555 119.070 -0.048 0.000 2.465 23 H HA 0.050 4.598 4.556 -0.013 0.000 0.289 23 H C 0.364 175.629 175.328 -0.106 0.000 1.022 23 H CA 0.672 56.677 56.048 -0.072 0.000 1.340 23 H CB 0.125 29.844 29.762 -0.071 0.000 1.437 23 H HN 0.497 nan 8.280 nan 0.000 0.539 24 E N 1.054 120.836 120.200 -0.696 0.000 2.455 24 E HA -0.205 4.139 4.350 -0.010 0.000 0.202 24 E C 1.892 178.375 176.600 -0.195 0.000 1.045 24 E CA 0.862 57.018 56.400 -0.407 0.000 0.872 24 E CB -0.031 29.413 29.700 -0.427 0.000 0.792 24 E HN 0.425 nan 8.360 nan 0.000 0.542 25 Q N 0.405 120.114 119.800 -0.151 0.000 2.331 25 Q HA 0.083 4.417 4.340 -0.010 0.000 0.203 25 Q C 0.333 176.297 176.000 -0.060 0.000 0.944 25 Q CA 0.676 56.426 55.803 -0.087 0.000 0.892 25 Q CB 0.406 29.106 28.738 -0.064 0.000 0.983 25 Q HN 0.237 nan 8.270 nan 0.000 0.482 26 L N -0.463 120.727 121.223 -0.054 0.000 2.299 26 L HA 0.584 4.919 4.340 -0.010 0.000 0.268 26 L C -0.438 176.407 176.870 -0.043 0.000 1.012 26 L CA -0.971 53.846 54.840 -0.039 0.000 0.816 26 L CB 1.810 43.853 42.059 -0.026 0.000 1.355 26 L HN 0.002 nan 8.230 nan 0.000 0.457 27 E N -1.118 119.058 120.200 -0.039 0.000 2.366 27 E HA 0.503 4.847 4.350 -0.010 0.000 0.278 27 E C -0.402 176.179 176.600 -0.033 0.000 0.923 27 E CA -0.090 56.289 56.400 -0.035 0.000 0.761 27 E CB 2.464 32.150 29.700 -0.023 0.000 1.231 27 E HN 0.788 nan 8.360 nan 0.000 0.443 28 G N 2.346 111.135 108.800 -0.018 0.000 2.528 28 G HA2 -0.360 3.595 3.960 -0.010 0.000 0.262 28 G HA3 -0.360 3.595 3.960 -0.010 0.000 0.262 28 G C 0.549 175.471 174.900 0.037 0.000 1.200 28 G CA 0.404 45.512 45.100 0.012 0.000 0.951 28 G HN 0.595 nan 8.290 nan 0.000 0.566 29 N N 1.446 120.177 118.700 0.052 0.000 2.205 29 N HA -0.048 4.686 4.740 -0.010 0.000 0.186 29 N C 1.971 177.541 175.510 0.100 0.000 1.015 29 N CA 1.799 54.928 53.050 0.131 0.000 0.862 29 N CB -0.342 38.147 38.487 0.004 0.000 0.986 29 N HN 0.793 nan 8.380 nan 0.000 0.429 30 E N 0.338 120.544 120.200 0.011 0.000 2.409 30 E HA -0.069 4.275 4.350 -0.010 0.000 0.198 30 E C 1.588 178.159 176.600 -0.048 0.000 1.024 30 E CA 0.305 56.704 56.400 -0.003 0.000 0.861 30 E CB -0.074 29.619 29.700 -0.012 0.000 0.788 30 E HN 0.383 nan 8.360 nan 0.000 0.521 31 R N -0.059 120.329 120.500 -0.185 0.000 2.189 31 R HA -0.042 4.292 4.340 -0.010 0.000 0.223 31 R C 0.157 176.244 176.300 -0.356 0.000 1.092 31 R CA 0.858 56.762 56.100 -0.327 0.000 0.989 31 R CB 0.093 30.024 30.300 -0.615 0.000 0.876 31 R HN 0.144 nan 8.270 nan 0.000 0.457 32 Y N 0.128 120.471 120.300 0.071 0.000 2.567 32 Y HA 0.338 4.877 4.550 -0.018 0.000 0.333 32 Y C -0.110 175.787 175.900 -0.005 0.000 1.106 32 Y CA -1.459 56.639 58.100 -0.003 0.000 1.157 32 Y CB 1.281 39.693 38.460 -0.080 0.000 1.277 32 Y HN -0.019 nan 8.280 nan 0.000 0.490 33 E N -0.190 120.079 120.200 0.116 0.000 2.372 33 E HA 0.817 5.162 4.350 -0.010 0.000 0.279 33 E C -0.767 175.655 176.600 -0.297 0.000 0.946 33 E CA -1.149 55.264 56.400 0.023 0.000 0.769 33 E CB 2.495 32.298 29.700 0.171 0.000 1.230 33 E HN 0.936 nan 8.360 nan 0.000 0.442 34 G N 0.449 108.788 108.800 -0.768 0.000 2.341 34 G HA2 -0.035 3.919 3.960 -0.010 0.000 0.293 34 G HA3 -0.035 3.919 3.960 -0.010 0.000 0.293 34 G C -0.898 173.125 174.900 -1.462 0.000 1.298 34 G CA -0.300 43.913 45.100 -1.478 0.000 0.868 34 G HN 0.562 nan 8.290 nan 0.000 0.540 35 Y N -0.080 119.383 120.300 -1.395 0.000 2.163 35 Y HA 0.028 4.581 4.550 0.006 0.000 0.288 35 Y C 2.838 178.600 175.900 -0.230 0.000 1.136 35 Y CA 2.784 60.482 58.100 -0.670 0.000 1.147 35 Y CB -0.415 37.983 38.460 -0.104 0.000 0.987 35 Y HN 0.492 nan 8.280 nan 0.000 0.509 36 C N -0.736 118.652 119.300 0.146 0.000 2.448 36 C HA -0.036 4.418 4.460 -0.010 0.000 0.280 36 C C 2.763 177.696 174.990 -0.095 0.000 1.398 36 C CA 0.848 59.892 59.018 0.043 0.000 1.774 36 C CB -1.095 26.678 27.740 0.055 0.000 1.888 36 C HN 0.495 nan 8.230 nan 0.000 0.519 37 V N 0.939 120.776 119.914 -0.129 0.000 2.453 37 V HA -0.151 3.963 4.120 -0.010 0.000 0.247 37 V C 2.076 178.172 176.094 0.004 0.000 1.048 37 V CA 2.039 64.306 62.300 -0.055 0.000 1.049 37 V CB -0.555 31.232 31.823 -0.061 0.000 0.672 37 V HN 0.452 nan 8.190 nan 0.000 0.457 38 D N -0.093 120.277 120.400 -0.050 0.000 2.117 38 D HA -0.120 4.514 4.640 -0.010 0.000 0.198 38 D C 1.947 178.241 176.300 -0.010 0.000 0.982 38 D CA 0.961 54.979 54.000 0.031 0.000 0.828 38 D CB -0.254 40.591 40.800 0.075 0.000 0.967 38 D HN 0.302 nan 8.370 nan 0.000 0.464 39 L N 1.115 122.235 121.223 -0.171 0.000 2.017 39 L HA -0.091 4.243 4.340 -0.010 0.000 0.208 39 L C 2.118 178.892 176.870 -0.159 0.000 1.073 39 L CA 1.795 56.510 54.840 -0.207 0.000 0.745 39 L CB -1.005 40.854 42.059 -0.333 0.000 0.894 39 L HN -0.023 nan 8.230 nan 0.000 0.432 40 A N -0.993 121.730 122.820 -0.161 0.000 1.859 40 A HA -0.344 3.970 4.320 -0.010 0.000 0.217 40 A C 2.329 179.694 177.584 -0.366 0.000 1.198 40 A CA 2.159 54.027 52.037 -0.281 0.000 0.629 40 A CB -1.478 17.389 19.000 -0.222 0.000 0.830 40 A HN 0.669 nan 8.150 nan 0.000 0.446 41 Y N 0.557 120.730 120.300 -0.211 0.000 2.040 41 Y HA -0.252 4.338 4.550 0.067 0.000 0.275 41 Y C 2.293 178.133 175.900 -0.100 0.000 1.171 41 Y CA 2.501 60.565 58.100 -0.061 0.000 1.123 41 Y CB -0.289 38.230 38.460 0.098 0.000 0.963 41 Y HN 0.402 nan 8.280 nan 0.000 0.493 42 E N 0.130 120.217 120.200 -0.187 0.000 2.216 42 E HA -0.096 4.248 4.350 -0.010 0.000 0.192 42 E C 2.324 178.856 176.600 -0.113 0.000 0.988 42 E CA 0.969 57.236 56.400 -0.222 0.000 0.834 42 E CB -0.083 29.656 29.700 0.066 0.000 0.772 42 E HN 0.620 nan 8.360 nan 0.000 0.479 43 I N 1.225 121.723 120.570 -0.121 0.000 2.099 43 I HA -0.289 3.875 4.170 -0.010 0.000 0.239 43 I C 2.583 178.598 176.117 -0.171 0.000 1.066 43 I CA 1.223 62.458 61.300 -0.108 0.000 1.324 43 I CB -0.518 37.398 38.000 -0.140 0.000 1.037 43 I HN 0.013 nan 8.210 nan 0.000 0.401 44 A N 0.664 123.293 122.820 -0.318 0.000 2.032 44 A HA -0.289 4.025 4.320 -0.010 0.000 0.221 44 A C 2.229 179.670 177.584 -0.237 0.000 1.165 44 A CA 2.222 54.087 52.037 -0.286 0.000 0.645 44 A CB -0.489 18.247 19.000 -0.439 0.000 0.807 44 A HN 0.357 nan 8.150 nan 0.000 0.453 45 K N -1.097 119.081 120.400 -0.370 0.000 2.116 45 K HA -0.071 4.243 4.320 -0.010 0.000 0.203 45 K C 1.812 178.217 176.600 -0.325 0.000 1.052 45 K CA 1.495 57.534 56.287 -0.414 0.000 0.952 45 K CB -0.330 31.791 32.500 -0.632 0.000 0.729 45 K HN 0.601 nan 8.250 nan 0.000 0.446 46 H N -1.089 117.891 119.070 -0.149 0.000 2.465 46 H HA 0.068 4.616 4.556 -0.013 0.000 0.289 46 H C 1.303 176.590 175.328 -0.069 0.000 1.022 46 H CA 1.238 57.232 56.048 -0.090 0.000 1.340 46 H CB 0.504 30.222 29.762 -0.074 0.000 1.437 46 H HN 0.092 nan 8.280 nan 0.000 0.539 47 V N 1.504 121.434 119.914 0.026 0.000 3.649 47 V HA 0.077 4.191 4.120 -0.010 0.000 0.275 47 V C -0.056 176.026 176.094 -0.021 0.000 1.281 47 V CA 0.004 62.304 62.300 0.000 0.000 1.143 47 V CB -0.689 31.127 31.823 -0.011 0.000 0.892 47 V HN 0.422 nan 8.190 nan 0.000 0.441 48 R N 1.813 122.285 120.500 -0.046 0.000 2.730 48 R HA -0.148 4.186 4.340 -0.010 0.000 0.290 48 R C -0.303 175.988 176.300 -0.016 0.000 0.964 48 R CA 1.122 57.197 56.100 -0.043 0.000 0.782 48 R CB -2.177 28.104 30.300 -0.031 0.000 2.060 48 R HN 0.740 nan 8.270 nan 0.000 0.503 49 I N -2.654 117.914 120.570 -0.003 0.000 2.827 49 I HA 0.478 4.642 4.170 -0.010 0.000 0.298 49 I C -0.642 175.542 176.117 0.111 0.000 1.235 49 I CA -1.375 59.947 61.300 0.037 0.000 1.021 49 I CB 2.463 40.479 38.000 0.026 0.000 1.259 49 I HN 0.117 nan 8.210 nan 0.000 0.427 50 K N 4.280 124.742 120.400 0.103 0.000 2.249 50 K HA 0.466 4.780 4.320 -0.010 0.000 0.280 50 K C -1.445 175.267 176.600 0.186 0.000 1.033 50 K CA -0.266 56.093 56.287 0.120 0.000 0.946 50 K CB 1.102 33.628 32.500 0.043 0.000 1.005 50 K HN 0.595 nan 8.250 nan 0.000 0.469 51 Y N -0.597 119.709 120.300 0.011 0.000 2.562 51 Y HA 0.577 5.114 4.550 -0.022 0.000 0.345 51 Y C -1.251 174.665 175.900 0.027 0.000 1.045 51 Y CA -1.617 56.490 58.100 0.011 0.000 1.028 51 Y CB 1.291 39.753 38.460 0.003 0.000 1.297 51 Y HN 0.283 nan 8.280 nan 0.000 0.463 52 K N 3.080 123.507 120.400 0.045 0.000 2.450 52 K HA 0.522 4.836 4.320 -0.010 0.000 0.257 52 K C -1.608 175.050 176.600 0.097 0.000 0.953 52 K CA -0.493 55.784 56.287 -0.017 0.000 0.844 52 K CB 0.909 33.413 32.500 0.006 0.000 1.103 52 K HN 0.873 nan 8.250 nan 0.000 0.429 53 L N 2.884 124.175 121.223 0.113 0.000 2.513 53 L HA 0.143 4.477 4.340 -0.010 0.000 0.272 53 L C 0.106 176.992 176.870 0.027 0.000 1.187 53 L CA 0.057 54.950 54.840 0.089 0.000 0.895 53 L CB 0.900 43.001 42.059 0.069 0.000 1.147 53 L HN 0.620 nan 8.230 nan 0.000 0.483 54 S N 4.562 120.244 115.700 -0.029 0.000 2.756 54 S HA 0.451 4.915 4.470 -0.010 0.000 0.303 54 S C -0.522 174.021 174.600 -0.095 0.000 1.135 54 S CA -0.772 57.410 58.200 -0.029 0.000 1.066 54 S CB 0.574 63.775 63.200 0.003 0.000 1.008 54 S HN 0.335 nan 8.310 nan 0.000 0.482 55 I N 5.162 125.656 120.570 -0.126 0.000 2.517 55 I HA 0.144 4.308 4.170 -0.010 0.000 0.285 55 I C 0.391 176.458 176.117 -0.084 0.000 1.106 55 I CA -0.105 61.097 61.300 -0.163 0.000 1.402 55 I CB 0.810 38.700 38.000 -0.184 0.000 1.399 55 I HN 0.463 nan 8.210 nan 0.000 0.535 56 V N 8.116 127.969 119.914 -0.100 0.000 2.625 56 V HA -0.061 4.053 4.120 -0.010 0.000 0.305 56 V C 1.713 177.788 176.094 -0.032 0.000 1.055 56 V CA 1.074 63.337 62.300 -0.062 0.000 1.209 56 V CB 0.212 31.984 31.823 -0.084 0.000 0.877 56 V HN 1.056 nan 8.190 nan 0.000 0.489 57 G N 4.430 113.229 108.800 -0.001 0.000 2.514 57 G HA2 -0.281 3.673 3.960 -0.010 0.000 0.217 57 G HA3 -0.281 3.673 3.960 -0.010 0.000 0.217 57 G C 1.049 175.960 174.900 0.018 0.000 1.198 57 G CA 0.975 46.085 45.100 0.016 0.000 0.780 57 G HN 0.955 nan 8.290 nan 0.000 0.565 58 D N 0.162 120.574 120.400 0.021 0.000 2.378 58 D HA 0.165 4.799 4.640 -0.010 0.000 0.227 58 D C 1.727 178.039 176.300 0.020 0.000 1.012 58 D CA 0.759 54.777 54.000 0.029 0.000 0.905 58 D CB -0.912 39.913 40.800 0.043 0.000 0.895 58 D HN 0.653 nan 8.370 nan 0.000 0.532 59 G N 0.260 109.054 108.800 -0.010 0.000 2.283 59 G HA2 -0.339 3.615 3.960 -0.010 0.000 0.280 59 G HA3 -0.339 3.615 3.960 -0.010 0.000 0.280 59 G C 0.023 174.897 174.900 -0.043 0.000 1.029 59 G CA 0.650 45.727 45.100 -0.037 0.000 0.840 59 G HN 0.523 nan 8.290 nan 0.000 0.505 60 K N -2.149 118.225 120.400 -0.043 0.000 2.313 60 K HA 0.650 4.964 4.320 -0.010 0.000 0.235 60 K C 0.631 177.177 176.600 -0.090 0.000 1.035 60 K CA -1.108 55.184 56.287 0.009 0.000 0.868 60 K CB 1.061 33.618 32.500 0.096 0.000 1.232 60 K HN -0.021 nan 8.250 nan 0.000 0.459 61 Y N 0.138 120.476 120.300 0.063 0.000 2.205 61 Y HA 0.180 4.723 4.550 -0.011 0.000 0.292 61 Y C 0.990 176.949 175.900 0.099 0.000 1.119 61 Y CA 0.924 59.058 58.100 0.056 0.000 1.117 61 Y CB 0.593 39.081 38.460 0.047 0.000 1.037 61 Y HN 0.747 nan 8.280 nan 0.000 0.510 62 G N -0.570 108.419 108.800 0.316 0.000 2.163 62 G HA2 0.476 4.430 3.960 -0.010 0.000 0.191 62 G HA3 0.476 4.430 3.960 -0.010 0.000 0.191 62 G C -1.755 173.393 174.900 0.414 0.000 1.517 62 G CA -0.437 44.875 45.100 0.354 0.000 1.024 62 G HN 0.421 nan 8.290 nan 0.000 0.664 63 A N 2.652 125.639 122.820 0.278 0.000 2.475 63 A HA 0.913 5.227 4.320 -0.010 0.000 0.301 63 A C -0.005 177.359 177.584 -0.366 0.000 1.059 63 A CA -0.836 51.216 52.037 0.024 0.000 0.710 63 A CB 1.675 20.675 19.000 0.001 0.000 1.288 63 A HN 0.983 nan 8.150 nan 0.000 0.408 64 R N 1.740 121.658 120.500 -0.969 0.000 2.248 64 R HA 0.148 4.482 4.340 -0.010 0.000 0.328 64 R C -0.747 175.253 176.300 -0.500 0.000 1.067 64 R CA -0.426 54.984 56.100 -1.149 0.000 0.924 64 R CB 0.403 29.800 30.300 -1.506 0.000 1.013 64 R HN 0.808 nan 8.270 nan 0.000 0.454 65 D N 6.915 127.121 120.400 -0.323 0.000 2.472 65 D HA -0.026 4.608 4.640 -0.010 0.000 0.248 65 D C -1.397 174.805 176.300 -0.165 0.000 1.174 65 D CA -1.675 52.220 54.000 -0.175 0.000 0.883 65 D CB 1.383 42.122 40.800 -0.102 0.000 1.149 65 D HN 0.366 nan 8.370 nan 0.000 0.488 66 P HA -0.193 nan 4.420 nan 0.000 0.215 66 P C 1.134 178.393 177.300 -0.068 0.000 1.157 66 P CA 1.348 64.391 63.100 -0.094 0.000 0.868 66 P CB 0.173 31.836 31.700 -0.062 0.000 0.788 67 E N 0.482 120.650 120.200 -0.053 0.000 2.004 67 E HA -0.125 4.220 4.350 -0.010 0.000 0.192 67 E C 1.896 178.474 176.600 -0.037 0.000 0.987 67 E CA 2.122 58.500 56.400 -0.036 0.000 0.822 67 E CB -1.744 27.940 29.700 -0.026 0.000 0.779 67 E HN 0.207 nan 8.360 nan 0.000 0.458 68 T N -1.482 113.049 114.554 -0.039 0.000 3.163 68 T HA 0.065 4.409 4.350 -0.010 0.000 0.260 68 T C 0.845 175.526 174.700 -0.032 0.000 1.156 68 T CA 0.611 62.693 62.100 -0.030 0.000 1.072 68 T CB -0.058 68.795 68.868 -0.026 0.000 0.937 68 T HN 0.153 nan 8.240 nan 0.000 0.528 69 K N -0.570 119.794 120.400 -0.061 0.000 3.547 69 K HA -0.124 4.190 4.320 -0.010 0.000 0.309 69 K C 0.164 176.729 176.600 -0.058 0.000 1.324 69 K CA 0.626 56.872 56.287 -0.068 0.000 0.988 69 K CB -2.275 30.218 32.500 -0.011 0.000 1.261 69 K HN 0.575 nan 8.250 nan 0.000 0.444 70 I N 0.005 120.555 120.570 -0.033 0.000 2.713 70 I HA 0.142 4.306 4.170 -0.010 0.000 0.300 70 I C 0.555 176.688 176.117 0.027 0.000 1.009 70 I CA -0.548 60.810 61.300 0.097 0.000 1.305 70 I CB 0.497 38.547 38.000 0.083 0.000 1.430 70 I HN -0.036 nan 8.210 nan 0.000 0.546 71 W N 5.239 126.697 121.300 0.264 0.000 2.390 71 W HA 0.268 4.922 4.660 -0.009 0.000 0.312 71 W C 0.326 176.958 176.519 0.188 0.000 1.123 71 W CA -0.278 57.159 57.345 0.152 0.000 1.202 71 W CB 0.735 30.197 29.460 0.004 0.000 1.251 71 W HN 0.477 nan 8.180 nan 0.000 0.511 72 N N 1.663 120.570 118.700 0.345 0.000 2.725 72 N HA 0.749 5.483 4.740 -0.010 0.000 0.312 72 N C 0.634 176.280 175.510 0.226 0.000 1.295 72 N CA 0.196 53.392 53.050 0.244 0.000 0.914 72 N CB -0.135 38.440 38.487 0.147 0.000 1.177 72 N HN 0.674 nan 8.380 nan 0.000 0.601 73 G N -0.444 108.440 108.800 0.141 0.000 2.641 73 G HA2 -0.307 3.647 3.960 -0.010 0.000 0.254 73 G HA3 -0.307 3.647 3.960 -0.010 0.000 0.254 73 G C 0.748 175.677 174.900 0.048 0.000 1.315 73 G CA 0.634 45.784 45.100 0.083 0.000 0.907 73 G HN 0.654 nan 8.290 nan 0.000 0.572 74 M N -0.466 119.127 119.600 -0.011 0.000 2.267 74 M HA -0.096 4.378 4.480 -0.010 0.000 0.263 74 M C 2.678 178.951 176.300 -0.045 0.000 1.063 74 M CA 1.851 57.126 55.300 -0.042 0.000 1.090 74 M CB -0.466 32.087 32.600 -0.079 0.000 1.392 74 M HN 0.368 nan 8.290 nan 0.000 0.422 75 V N 0.034 119.940 119.914 -0.013 0.000 2.358 75 V HA -0.157 3.957 4.120 -0.010 0.000 0.246 75 V C 2.585 178.558 176.094 -0.202 0.000 1.047 75 V CA 2.116 64.332 62.300 -0.140 0.000 1.035 75 V CB -1.653 30.090 31.823 -0.133 0.000 0.658 75 V HN 0.603 nan 8.190 nan 0.000 0.452 76 G N -0.169 108.635 108.800 0.006 0.000 2.459 76 G HA2 -0.248 3.706 3.960 -0.010 0.000 0.217 76 G HA3 -0.248 3.706 3.960 -0.010 0.000 0.217 76 G C 1.399 176.268 174.900 -0.051 0.000 1.183 76 G CA 0.877 45.983 45.100 0.010 0.000 0.776 76 G HN 0.465 nan 8.290 nan 0.000 0.552 77 E N 0.665 120.879 120.200 0.024 0.000 2.095 77 E HA -0.213 4.131 4.350 -0.010 0.000 0.212 77 E C 2.660 179.224 176.600 -0.059 0.000 1.044 77 E CA 1.191 57.599 56.400 0.013 0.000 0.857 77 E CB -0.815 28.879 29.700 -0.011 0.000 0.764 77 E HN 0.490 nan 8.360 nan 0.000 0.462 78 L N 0.288 121.429 121.223 -0.138 0.000 1.970 78 L HA -0.194 4.140 4.340 -0.010 0.000 0.212 78 L C 2.707 179.431 176.870 -0.243 0.000 1.071 78 L CA 1.078 55.809 54.840 -0.182 0.000 0.751 78 L CB -0.758 41.162 42.059 -0.231 0.000 0.889 78 L HN -0.016 nan 8.230 nan 0.000 0.432 79 V N -1.260 118.408 119.914 -0.411 0.000 2.469 79 V HA -0.288 3.826 4.120 -0.010 0.000 0.251 79 V C 1.574 177.386 176.094 -0.470 0.000 1.064 79 V CA 1.661 63.626 62.300 -0.558 0.000 1.066 79 V CB -0.657 30.644 31.823 -0.869 0.000 0.667 79 V HN 0.388 nan 8.190 nan 0.000 0.461 80 Y N -0.006 120.275 120.300 -0.031 0.000 2.571 80 Y HA 0.506 5.050 4.550 -0.010 0.000 0.275 80 Y C 1.722 177.614 175.900 -0.014 0.000 1.179 80 Y CA -0.374 57.723 58.100 -0.006 0.000 1.242 80 Y CB -0.215 38.256 38.460 0.019 0.000 1.126 80 Y HN 0.265 nan 8.280 nan 0.000 0.524 81 G N 0.578 109.404 108.800 0.044 0.000 2.176 81 G HA2 -0.332 3.622 3.960 -0.010 0.000 0.252 81 G HA3 -0.332 3.622 3.960 -0.010 0.000 0.252 81 G C 1.370 176.288 174.900 0.031 0.000 1.024 81 G CA 0.533 45.646 45.100 0.023 0.000 0.755 81 G HN 0.445 nan 8.290 nan 0.000 0.507 82 R N -0.432 120.090 120.500 0.038 0.000 2.175 82 R HA 0.472 4.806 4.340 -0.010 0.000 0.202 82 R C 1.390 177.696 176.300 0.011 0.000 1.018 82 R CA 1.087 57.208 56.100 0.035 0.000 1.029 82 R CB 0.316 30.651 30.300 0.059 0.000 0.959 82 R HN 0.615 nan 8.270 nan 0.000 0.480 83 A N 0.487 123.301 122.820 -0.010 0.000 2.355 83 A HA 0.288 4.602 4.320 -0.010 0.000 0.324 83 A C -0.405 177.158 177.584 -0.035 0.000 1.117 83 A CA -0.735 51.289 52.037 -0.022 0.000 0.785 83 A CB 1.233 20.211 19.000 -0.036 0.000 1.254 83 A HN 0.019 nan 8.150 nan 0.000 0.453 84 D N 0.292 120.677 120.400 -0.025 0.000 2.305 84 D HA 0.150 4.784 4.640 -0.010 0.000 0.206 84 D C 0.209 176.480 176.300 -0.048 0.000 0.974 84 D CA 1.263 55.244 54.000 -0.032 0.000 0.871 84 D CB 0.519 41.312 40.800 -0.012 0.000 0.947 84 D HN 0.515 nan 8.370 nan 0.000 0.516 85 I N -0.731 119.810 120.570 -0.048 0.000 2.882 85 I HA 0.396 4.560 4.170 -0.010 0.000 0.298 85 I C -2.099 173.984 176.117 -0.057 0.000 1.462 85 I CA -0.814 60.451 61.300 -0.058 0.000 1.000 85 I CB 2.093 40.062 38.000 -0.051 0.000 1.340 85 I HN -0.221 nan 8.210 nan 0.000 0.462 86 A N 6.584 129.370 122.820 -0.056 0.000 2.293 86 A HA 0.695 5.009 4.320 -0.010 0.000 0.312 86 A C -1.322 176.257 177.584 -0.009 0.000 1.309 86 A CA -0.444 51.569 52.037 -0.041 0.000 0.839 86 A CB 0.976 19.952 19.000 -0.041 0.000 1.155 86 A HN 0.383 nan 8.150 nan 0.000 0.501 87 V N 1.969 121.858 119.914 -0.042 0.000 2.333 87 V HA 0.788 4.902 4.120 -0.010 0.000 0.274 87 V C 0.462 176.520 176.094 -0.060 0.000 1.028 87 V CA 0.668 62.935 62.300 -0.053 0.000 0.851 87 V CB 0.006 31.758 31.823 -0.117 0.000 1.000 87 V HN 1.566 nan 8.190 nan 0.000 0.456 88 A N 6.458 129.278 122.820 0.000 0.000 2.402 88 A HA 0.662 4.976 4.320 -0.010 0.000 0.295 88 A C -3.081 174.473 177.584 -0.050 0.000 1.001 88 A CA -0.761 51.234 52.037 -0.070 0.000 0.592 88 A CB 0.838 19.756 19.000 -0.136 0.000 1.404 88 A HN 0.462 nan 8.150 nan 0.000 0.493 89 P HA 0.332 nan 4.420 nan 0.000 0.226 89 P C -0.817 175.962 177.300 -0.868 0.000 1.783 89 P CA 0.188 62.506 63.100 -1.303 0.000 0.980 89 P CB -0.377 30.314 31.700 -1.681 0.000 1.967 90 L N 2.254 123.288 121.223 -0.315 0.000 2.255 90 L HA 0.320 4.654 4.340 -0.010 0.000 0.289 90 L C 0.097 176.955 176.870 -0.020 0.000 1.046 90 L CA 0.052 54.898 54.840 0.009 0.000 0.816 90 L CB 0.668 42.855 42.059 0.215 0.000 1.197 90 L HN -0.037 nan 8.230 nan 0.000 0.427 91 T N 6.298 120.836 114.554 -0.028 0.000 2.853 91 T HA 0.270 4.614 4.350 -0.010 0.000 0.298 91 T C 0.777 175.251 174.700 -0.377 0.000 0.978 91 T CA -0.070 61.982 62.100 -0.080 0.000 1.152 91 T CB -0.073 68.761 68.868 -0.058 0.000 0.914 91 T HN 0.402 nan 8.240 nan 0.000 0.539 92 I N 4.709 124.859 120.570 -0.699 0.000 2.680 92 I HA 0.065 4.229 4.170 -0.010 0.000 0.286 92 I C 1.235 177.084 176.117 -0.447 0.000 1.144 92 I CA 0.258 60.917 61.300 -1.069 0.000 1.370 92 I CB -0.420 37.121 38.000 -0.765 0.000 1.420 92 I HN 0.713 nan 8.210 nan 0.000 0.540 93 T N 3.014 117.430 114.554 -0.230 0.000 2.906 93 T HA 0.344 4.688 4.350 -0.010 0.000 0.295 93 T C 0.461 175.201 174.700 0.067 0.000 1.075 93 T CA -0.947 61.134 62.100 -0.031 0.000 1.005 93 T CB 2.030 70.919 68.868 0.035 0.000 1.136 93 T HN 0.350 nan 8.240 nan 0.000 0.498 94 L N 2.670 123.921 121.223 0.046 0.000 1.976 94 L HA 0.068 4.402 4.340 -0.010 0.000 0.209 94 L C 2.475 179.399 176.870 0.091 0.000 1.071 94 L CA 1.734 56.608 54.840 0.057 0.000 0.746 94 L CB -1.062 41.014 42.059 0.028 0.000 0.890 94 L HN 0.685 nan 8.230 nan 0.000 0.432 95 V N 0.055 120.038 119.914 0.114 0.000 2.546 95 V HA -0.303 3.811 4.120 -0.010 0.000 0.254 95 V C 2.763 178.989 176.094 0.220 0.000 1.076 95 V CA 2.116 64.527 62.300 0.186 0.000 1.087 95 V CB -0.773 31.180 31.823 0.216 0.000 0.674 95 V HN 0.477 nan 8.190 nan 0.000 0.470 96 R N -0.720 119.883 120.500 0.171 0.000 2.140 96 R HA -0.037 4.297 4.340 -0.010 0.000 0.213 96 R C 2.261 178.556 176.300 -0.009 0.000 1.059 96 R CA 0.755 56.880 56.100 0.041 0.000 1.000 96 R CB -0.056 30.378 30.300 0.223 0.000 0.910 96 R HN 0.440 nan 8.270 nan 0.000 0.455 97 E N 1.368 121.647 120.200 0.132 0.000 2.204 97 E HA -0.155 4.189 4.350 -0.010 0.000 0.194 97 E C 1.226 177.818 176.600 -0.014 0.000 0.989 97 E CA 1.169 57.622 56.400 0.089 0.000 0.824 97 E CB 0.190 29.976 29.700 0.143 0.000 0.756 97 E HN 0.285 nan 8.360 nan 0.000 0.477 98 E N -0.687 119.512 120.200 -0.001 0.000 2.204 98 E HA -0.118 4.226 4.350 -0.010 0.000 0.194 98 E C 1.751 178.309 176.600 -0.070 0.000 0.989 98 E CA 1.315 57.709 56.400 -0.010 0.000 0.824 98 E CB 0.272 29.997 29.700 0.041 0.000 0.756 98 E HN 0.358 nan 8.360 nan 0.000 0.477 99 V N -1.434 118.381 119.914 -0.165 0.000 3.556 99 V HA 0.291 4.406 4.120 -0.010 0.000 0.287 99 V C 0.517 176.392 176.094 -0.364 0.000 1.422 99 V CA -0.296 61.835 62.300 -0.282 0.000 1.038 99 V CB -0.298 31.261 31.823 -0.440 0.000 0.850 99 V HN 0.145 nan 8.190 nan 0.000 0.437 100 I N -3.159 117.193 120.570 -0.363 0.000 3.352 100 I HA 0.719 4.883 4.170 -0.010 0.000 0.316 100 I C -1.701 174.181 176.117 -0.391 0.000 1.214 100 I CA -0.890 60.161 61.300 -0.414 0.000 0.934 100 I CB 2.055 39.718 38.000 -0.561 0.000 1.310 100 I HN -0.170 nan 8.210 nan 0.000 0.475 101 D N 1.413 121.575 120.400 -0.396 0.000 2.185 101 D HA 0.562 5.196 4.640 -0.010 0.000 0.247 101 D C -1.373 174.658 176.300 -0.447 0.000 1.027 101 D CA 0.202 54.022 54.000 -0.299 0.000 0.861 101 D CB 2.059 42.764 40.800 -0.157 0.000 1.202 101 D HN 0.264 nan 8.370 nan 0.000 0.453 102 F N 0.572 120.496 119.950 -0.044 0.000 2.508 102 F HA 0.230 4.750 4.527 -0.012 0.000 0.325 102 F C 1.263 177.056 175.800 -0.010 0.000 1.090 102 F CA -0.830 57.155 58.000 -0.025 0.000 0.945 102 F CB 1.436 40.417 39.000 -0.033 0.000 1.156 102 F HN 0.148 nan 8.300 nan 0.000 0.463 103 S N 2.212 118.041 115.700 0.214 0.000 2.617 103 S HA 0.251 4.715 4.470 -0.010 0.000 0.255 103 S C -0.008 174.669 174.600 0.127 0.000 1.318 103 S CA -0.946 57.339 58.200 0.141 0.000 0.978 103 S CB 0.335 63.622 63.200 0.145 0.000 0.961 103 S HN 0.434 nan 8.310 nan 0.000 0.582 104 K N 2.205 122.653 120.400 0.079 0.000 2.382 104 K HA 0.212 4.526 4.320 -0.010 0.000 0.275 104 K C -2.323 174.300 176.600 0.038 0.000 1.009 104 K CA -1.566 54.745 56.287 0.040 0.000 0.970 104 K CB -0.201 32.316 32.500 0.027 0.000 0.934 104 K HN 0.531 nan 8.250 nan 0.000 0.479 105 P HA -0.085 nan 4.420 nan 0.000 0.262 105 P C 0.168 177.433 177.300 -0.058 0.000 1.182 105 P CA 0.235 63.246 63.100 -0.147 0.000 0.761 105 P CB 0.100 31.663 31.700 -0.228 0.000 0.795 106 F N 1.666 121.646 119.950 0.050 0.000 2.749 106 F HA 0.492 5.020 4.527 0.000 0.000 0.300 106 F C 0.509 176.362 175.800 0.088 0.000 1.103 106 F CA -0.507 57.549 58.000 0.094 0.000 1.342 106 F CB 0.035 39.134 39.000 0.164 0.000 1.098 106 F HN 0.158 nan 8.300 nan 0.000 0.586 107 M N -0.107 119.362 119.600 -0.218 0.000 2.603 107 M HA 0.462 4.936 4.480 -0.010 0.000 0.275 107 M C -1.580 174.459 176.300 -0.435 0.000 1.226 107 M CA -0.590 54.591 55.300 -0.198 0.000 0.870 107 M CB 2.206 34.749 32.600 -0.095 0.000 1.716 107 M HN -0.160 nan 8.290 nan 0.000 0.482 108 S N 4.054 119.537 115.700 -0.362 0.000 2.478 108 S HA 0.857 5.321 4.470 -0.010 0.000 0.312 108 S C -1.213 173.130 174.600 -0.427 0.000 1.094 108 S CA -0.782 57.196 58.200 -0.370 0.000 1.081 108 S CB 0.793 63.858 63.200 -0.226 0.000 1.007 108 S HN 0.607 nan 8.310 nan 0.000 0.475 109 L N 2.228 123.167 121.223 -0.473 0.000 2.389 109 L HA 1.090 5.424 4.340 -0.010 0.000 0.249 109 L C -0.242 176.448 176.870 -0.300 0.000 1.083 109 L CA -0.764 53.840 54.840 -0.394 0.000 0.876 109 L CB 0.861 42.617 42.059 -0.504 0.000 1.489 109 L HN 0.782 nan 8.230 nan 0.000 0.412 110 G N -0.125 108.529 108.800 -0.245 0.000 2.677 110 G HA2 0.592 4.546 3.960 -0.010 0.000 0.291 110 G HA3 0.592 4.546 3.960 -0.010 0.000 0.291 110 G C -1.291 173.465 174.900 -0.240 0.000 1.435 110 G CA -0.825 44.129 45.100 -0.245 0.000 0.826 110 G HN 0.630 nan 8.290 nan 0.000 0.491 111 I N 1.367 121.739 120.570 -0.330 0.000 2.634 111 I HA 0.406 4.570 4.170 -0.010 0.000 0.284 111 I C 0.797 176.792 176.117 -0.204 0.000 1.124 111 I CA 0.321 61.434 61.300 -0.312 0.000 1.417 111 I CB 1.373 39.058 38.000 -0.525 0.000 1.396 111 I HN 0.600 nan 8.210 nan 0.000 0.571 112 S N 5.442 121.063 115.700 -0.131 0.000 2.570 112 S HA 0.673 5.138 4.470 -0.010 0.000 0.270 112 S C -0.943 173.626 174.600 -0.052 0.000 1.149 112 S CA -0.958 57.198 58.200 -0.073 0.000 0.837 112 S CB 1.484 64.655 63.200 -0.048 0.000 1.124 112 S HN 0.283 nan 8.310 nan 0.000 0.465 113 I N 2.300 122.853 120.570 -0.029 0.000 2.365 113 I HA 0.466 4.630 4.170 -0.010 0.000 0.291 113 I C 0.116 176.237 176.117 0.008 0.000 1.004 113 I CA -0.382 60.902 61.300 -0.027 0.000 1.311 113 I CB 1.379 39.357 38.000 -0.037 0.000 1.401 113 I HN 0.866 nan 8.210 nan 0.000 0.491 114 M N 8.684 128.306 119.600 0.037 0.000 2.205 114 M HA 0.720 5.194 4.480 -0.010 0.000 0.344 114 M C -1.159 175.192 176.300 0.085 0.000 1.085 114 M CA -0.426 54.931 55.300 0.095 0.000 1.001 114 M CB 1.053 33.767 32.600 0.189 0.000 1.626 114 M HN 0.602 nan 8.290 nan 0.000 0.442 115 I N 0.867 121.479 120.570 0.070 0.000 2.785 115 I HA 0.606 4.771 4.170 -0.010 0.000 0.302 115 I C -0.848 175.312 176.117 0.072 0.000 1.069 115 I CA -1.090 60.246 61.300 0.059 0.000 1.045 115 I CB 1.829 39.847 38.000 0.031 0.000 1.236 115 I HN 0.731 nan 8.210 nan 0.000 0.429 116 K N 3.051 123.496 120.400 0.076 0.000 2.382 116 K HA 0.178 4.492 4.320 -0.010 0.000 0.275 116 K C -0.300 176.329 176.600 0.049 0.000 1.009 116 K CA -0.218 56.109 56.287 0.067 0.000 0.970 116 K CB 0.620 33.163 32.500 0.071 0.000 0.934 116 K HN 0.577 nan 8.250 nan 0.000 0.479 117 K N 1.534 121.959 120.400 0.042 0.000 2.447 117 K HA 0.002 4.317 4.320 -0.010 0.000 0.281 117 K C 0.736 177.353 176.600 0.029 0.000 1.031 117 K CA 1.140 57.447 56.287 0.033 0.000 1.019 117 K CB 0.561 33.078 32.500 0.029 0.000 0.918 117 K HN 0.905 nan 8.250 nan 0.000 0.476 118 G N 2.084 110.899 108.800 0.024 0.000 2.376 118 G HA2 -0.252 3.703 3.960 -0.010 0.000 0.208 118 G HA3 -0.252 3.703 3.960 -0.010 0.000 0.208 118 G C 0.160 175.071 174.900 0.019 0.000 1.032 118 G CA -0.193 44.919 45.100 0.020 0.000 0.641 118 G HN 0.609 nan 8.290 nan 0.000 0.503 119 T N 4.301 118.869 114.554 0.024 0.000 2.830 119 T HA 0.350 4.694 4.350 -0.010 0.000 0.282 119 T C -1.983 172.724 174.700 0.010 0.000 1.024 119 T CA 1.061 63.174 62.100 0.021 0.000 1.144 119 T CB 1.005 69.887 68.868 0.024 0.000 1.035 119 T HN 0.333 nan 8.240 nan 0.000 0.507 120 P HA 0.428 nan 4.420 nan 0.000 0.219 120 P C -0.811 176.482 177.300 -0.011 0.000 1.832 120 P CA -0.148 62.951 63.100 -0.001 0.000 1.014 120 P CB -0.134 31.566 31.700 0.001 0.000 1.939 121 I N 1.386 121.947 120.570 -0.014 0.000 2.656 121 I HA 0.223 4.387 4.170 -0.010 0.000 0.292 121 I C 0.774 176.877 176.117 -0.024 0.000 1.144 121 I CA -0.553 60.729 61.300 -0.029 0.000 1.038 121 I CB 2.750 40.722 38.000 -0.048 0.000 1.244 121 I HN 0.055 nan 8.210 nan 0.000 0.420 122 E N 2.216 122.400 120.200 -0.027 0.000 2.441 122 E HA 0.117 4.461 4.350 -0.010 0.000 0.212 122 E C -0.055 176.533 176.600 -0.020 0.000 0.840 122 E CA 0.098 56.487 56.400 -0.018 0.000 1.143 122 E CB 1.091 30.783 29.700 -0.013 0.000 1.153 122 E HN 0.673 nan 8.360 nan 0.000 0.539 123 S N -1.082 114.600 115.700 -0.030 0.000 2.607 123 S HA 0.664 5.128 4.470 -0.010 0.000 0.273 123 S C 0.815 175.396 174.600 -0.031 0.000 1.148 123 S CA -0.382 57.807 58.200 -0.019 0.000 0.833 123 S CB 1.486 64.679 63.200 -0.012 0.000 1.130 123 S HN 0.011 nan 8.310 nan 0.000 0.470 124 A N 1.380 124.210 122.820 0.017 0.000 1.869 124 A HA -0.150 4.164 4.320 -0.010 0.000 0.218 124 A C 1.844 179.412 177.584 -0.025 0.000 1.203 124 A CA 2.441 54.506 52.037 0.048 0.000 0.638 124 A CB -1.636 17.507 19.000 0.238 0.000 0.831 124 A HN 0.951 nan 8.150 nan 0.000 0.450 125 E N 0.118 120.303 120.200 -0.025 0.000 2.097 125 E HA -0.201 4.143 4.350 -0.010 0.000 0.196 125 E C 1.680 178.247 176.600 -0.056 0.000 1.000 125 E CA 1.525 57.898 56.400 -0.045 0.000 0.804 125 E CB -0.295 29.378 29.700 -0.045 0.000 0.740 125 E HN 0.613 nan 8.360 nan 0.000 0.454 126 D N -0.026 120.338 120.400 -0.059 0.000 2.104 126 D HA -0.158 4.476 4.640 -0.010 0.000 0.194 126 D C 1.966 178.204 176.300 -0.103 0.000 0.994 126 D CA 0.831 54.792 54.000 -0.065 0.000 0.830 126 D CB -0.292 40.475 40.800 -0.056 0.000 0.959 126 D HN 0.136 nan 8.370 nan 0.000 0.452 127 L N 0.543 121.661 121.223 -0.174 0.000 1.989 127 L HA -0.216 4.118 4.340 -0.010 0.000 0.211 127 L C 2.513 179.227 176.870 -0.260 0.000 1.071 127 L CA 1.432 56.076 54.840 -0.327 0.000 0.749 127 L CB -0.465 41.203 42.059 -0.650 0.000 0.890 127 L HN -0.001 nan 8.230 nan 0.000 0.431 128 A N 0.653 123.363 122.820 -0.183 0.000 1.948 128 A HA -0.256 4.058 4.320 -0.010 0.000 0.220 128 A C 2.129 179.702 177.584 -0.020 0.000 1.177 128 A CA 2.151 54.162 52.037 -0.044 0.000 0.636 128 A CB -0.575 18.433 19.000 0.013 0.000 0.815 128 A HN 0.566 nan 8.150 nan 0.000 0.449 129 K N -0.448 119.931 120.400 -0.036 0.000 2.522 129 K HA 0.060 4.374 4.320 -0.010 0.000 0.194 129 K C 0.099 176.687 176.600 -0.020 0.000 1.026 129 K CA 0.440 56.715 56.287 -0.020 0.000 1.119 129 K CB -0.079 32.408 32.500 -0.022 0.000 0.856 129 K HN 0.645 nan 8.250 nan 0.000 0.513 130 Q N -0.906 118.877 119.800 -0.029 0.000 2.615 130 Q HA 0.328 4.662 4.340 -0.010 0.000 0.298 130 Q C -0.093 175.886 176.000 -0.035 0.000 1.023 130 Q CA -0.750 55.039 55.803 -0.024 0.000 0.768 130 Q CB 1.401 30.124 28.738 -0.024 0.000 1.500 130 Q HN 0.058 nan 8.270 nan 0.000 0.441 131 T N -4.523 110.017 114.554 -0.025 0.000 3.186 131 T HA 0.205 4.549 4.350 -0.010 0.000 0.292 131 T C 0.720 175.419 174.700 -0.002 0.000 0.915 131 T CA 0.355 62.434 62.100 -0.035 0.000 0.902 131 T CB 0.186 69.050 68.868 -0.008 0.000 1.192 131 T HN 0.512 nan 8.240 nan 0.000 0.563 132 E N 2.101 122.306 120.200 0.008 0.000 2.046 132 E HA 0.184 4.528 4.350 -0.010 0.000 0.190 132 E C 0.336 176.962 176.600 0.044 0.000 0.982 132 E CA 0.633 57.048 56.400 0.025 0.000 0.800 132 E CB -0.229 29.483 29.700 0.020 0.000 0.756 132 E HN 0.698 nan 8.360 nan 0.000 0.449 133 I N 1.688 122.284 120.570 0.044 0.000 2.396 133 I HA 0.243 4.407 4.170 -0.010 0.000 0.289 133 I C 0.205 176.389 176.117 0.112 0.000 1.056 133 I CA -0.609 60.737 61.300 0.077 0.000 1.365 133 I CB 1.219 39.250 38.000 0.052 0.000 1.407 133 I HN 0.121 nan 8.210 nan 0.000 0.509 134 A N 7.148 130.067 122.820 0.164 0.000 2.271 134 A HA 0.725 5.040 4.320 -0.010 0.000 0.288 134 A C -0.916 176.756 177.584 0.148 0.000 1.094 134 A CA -0.135 52.016 52.037 0.191 0.000 0.828 134 A CB 0.560 19.756 19.000 0.327 0.000 1.091 134 A HN 0.701 nan 8.150 nan 0.000 0.493 135 Y N -2.230 118.076 120.300 0.011 0.000 2.581 135 Y HA 0.756 5.300 4.550 -0.010 0.000 0.337 135 Y C 0.039 175.889 175.900 -0.083 0.000 1.108 135 Y CA -0.572 57.335 58.100 -0.321 0.000 1.033 135 Y CB 0.741 39.037 38.460 -0.273 0.000 1.318 135 Y HN 1.025 nan 8.280 nan 0.000 0.459 136 G N -0.050 108.742 108.800 -0.012 0.000 3.021 136 G HA2 0.738 4.692 3.960 -0.010 0.000 0.290 136 G HA3 0.738 4.692 3.960 -0.010 0.000 0.290 136 G C -1.111 173.914 174.900 0.208 0.000 1.291 136 G CA -0.460 44.744 45.100 0.173 0.000 0.834 136 G HN 1.367 nan 8.290 nan 0.000 0.564 137 T N -3.051 111.715 114.554 0.354 0.000 2.718 137 T HA 0.534 4.878 4.350 -0.010 0.000 0.306 137 T C -1.407 173.601 174.700 0.514 0.000 1.485 137 T CA -0.609 61.603 62.100 0.188 0.000 0.997 137 T CB 1.295 70.305 68.868 0.237 0.000 1.504 137 T HN 1.011 nan 8.240 nan 0.000 0.497 138 L N 2.189 123.624 121.223 0.353 0.000 2.453 138 L HA 0.499 4.833 4.340 -0.010 0.000 0.272 138 L C 0.125 177.206 176.870 0.351 0.000 1.182 138 L CA 0.330 55.407 54.840 0.396 0.000 0.858 138 L CB 0.153 42.379 42.059 0.279 0.000 1.120 138 L HN 0.871 nan 8.230 nan 0.000 0.474 139 D N 2.148 122.747 120.400 0.332 0.000 2.341 139 D HA 0.221 4.856 4.640 -0.010 0.000 0.245 139 D C 0.421 176.827 176.300 0.175 0.000 1.106 139 D CA 0.715 54.849 54.000 0.223 0.000 0.905 139 D CB 0.918 41.841 40.800 0.205 0.000 1.202 139 D HN 0.651 nan 8.370 nan 0.000 0.426 140 S N 0.532 116.298 115.700 0.111 0.000 3.698 140 S HA -0.067 4.397 4.470 -0.010 0.000 0.338 140 S C 0.196 174.901 174.600 0.174 0.000 1.089 140 S CA 0.702 58.975 58.200 0.123 0.000 0.991 140 S CB -1.432 61.848 63.200 0.133 0.000 0.909 140 S HN 0.797 nan 8.310 nan 0.000 0.485 141 G N 0.164 109.043 108.800 0.131 0.000 3.015 141 G HA2 0.626 4.580 3.960 -0.010 0.000 0.281 141 G HA3 0.626 4.580 3.960 -0.010 0.000 0.281 141 G C 0.601 175.529 174.900 0.047 0.000 1.386 141 G CA 0.133 45.275 45.100 0.069 0.000 0.959 141 G HN 0.646 nan 8.290 nan 0.000 0.522 142 S N -1.271 114.422 115.700 -0.012 0.000 2.461 142 S HA -0.045 4.420 4.470 -0.010 0.000 0.228 142 S C 1.987 176.608 174.600 0.035 0.000 1.005 142 S CA 1.732 59.939 58.200 0.012 0.000 0.942 142 S CB -0.204 62.979 63.200 -0.028 0.000 0.776 142 S HN 0.443 nan 8.310 nan 0.000 0.514 143 T N 2.602 117.170 114.554 0.022 0.000 2.701 143 T HA -0.035 4.309 4.350 -0.010 0.000 0.263 143 T C 1.755 176.626 174.700 0.286 0.000 1.040 143 T CA 1.596 63.747 62.100 0.086 0.000 1.147 143 T CB -0.306 68.585 68.868 0.038 0.000 0.865 143 T HN 0.564 nan 8.240 nan 0.000 0.426 144 K N 0.878 121.435 120.400 0.262 0.000 2.044 144 K HA -0.222 4.093 4.320 -0.010 0.000 0.210 144 K C 2.302 179.007 176.600 0.175 0.000 1.049 144 K CA 1.837 58.327 56.287 0.339 0.000 0.927 144 K CB -0.136 32.504 32.500 0.233 0.000 0.713 144 K HN 0.114 nan 8.250 nan 0.000 0.443 145 E N 0.313 120.551 120.200 0.064 0.000 2.118 145 E HA -0.216 4.128 4.350 -0.010 0.000 0.195 145 E C 1.684 178.231 176.600 -0.089 0.000 0.992 145 E CA 1.494 57.861 56.400 -0.056 0.000 0.804 145 E CB -0.446 29.247 29.700 -0.012 0.000 0.741 145 E HN 0.457 nan 8.360 nan 0.000 0.458 146 F N -0.545 119.313 119.950 -0.152 0.000 2.134 146 F HA -0.154 4.367 4.527 -0.009 0.000 0.299 146 F C 1.679 177.275 175.800 -0.341 0.000 1.097 146 F CA 1.447 59.289 58.000 -0.263 0.000 1.264 146 F CB -0.327 38.475 39.000 -0.329 0.000 1.001 146 F HN 0.040 nan 8.300 nan 0.000 0.479 147 F N 0.645 120.545 119.950 -0.082 0.000 2.206 147 F HA 0.015 4.535 4.527 -0.010 0.000 0.298 147 F C 2.689 178.121 175.800 -0.613 0.000 1.090 147 F CA 1.466 59.388 58.000 -0.131 0.000 1.323 147 F CB -0.709 38.513 39.000 0.369 0.000 1.028 147 F HN -0.125 nan 8.300 nan 0.000 0.492 148 R N 0.216 120.126 120.500 -0.984 0.000 2.120 148 R HA -0.115 4.219 4.340 -0.010 0.000 0.234 148 R C 1.903 177.733 176.300 -0.783 0.000 1.123 148 R CA 1.109 56.222 56.100 -1.645 0.000 0.975 148 R CB 0.020 29.566 30.300 -1.257 0.000 0.866 148 R HN 0.026 nan 8.270 nan 0.000 0.446 149 R N 0.083 120.269 120.500 -0.523 0.000 2.280 149 R HA 0.133 4.467 4.340 -0.010 0.000 0.195 149 R C 0.608 176.708 176.300 -0.333 0.000 0.935 149 R CA 0.147 56.033 56.100 -0.356 0.000 1.033 149 R CB -0.005 30.126 30.300 -0.281 0.000 0.964 149 R HN 0.026 nan 8.270 nan 0.000 0.489 150 S N 0.894 116.351 115.700 -0.406 0.000 2.565 150 S HA 0.201 4.665 4.470 -0.010 0.000 0.274 150 S C 0.662 175.180 174.600 -0.136 0.000 1.309 150 S CA -0.259 57.733 58.200 -0.348 0.000 1.043 150 S CB 0.730 63.623 63.200 -0.512 0.000 0.939 150 S HN -0.071 nan 8.310 nan 0.000 0.504 151 K N 3.338 123.684 120.400 -0.091 0.000 2.447 151 K HA 0.346 4.660 4.320 -0.010 0.000 0.205 151 K C -0.193 176.403 176.600 -0.007 0.000 1.059 151 K CA -0.057 56.212 56.287 -0.030 0.000 1.065 151 K CB 0.168 32.645 32.500 -0.039 0.000 0.885 151 K HN 0.612 nan 8.250 nan 0.000 0.545 152 I N 1.623 122.199 120.570 0.010 0.000 2.452 152 I HA -0.006 4.158 4.170 -0.010 0.000 0.287 152 I C 1.672 177.769 176.117 -0.033 0.000 1.079 152 I CA -0.163 61.130 61.300 -0.011 0.000 1.387 152 I CB 1.292 39.301 38.000 0.015 0.000 1.404 152 I HN 0.045 nan 8.210 nan 0.000 0.522 153 A N 6.645 129.435 122.820 -0.051 0.000 1.884 153 A HA -0.204 4.110 4.320 -0.010 0.000 0.219 153 A C 2.284 179.854 177.584 -0.022 0.000 1.197 153 A CA 2.352 54.377 52.037 -0.020 0.000 0.637 153 A CB -0.782 18.203 19.000 -0.026 0.000 0.827 153 A HN 0.688 nan 8.150 nan 0.000 0.450 154 V N -1.112 118.715 119.914 -0.145 0.000 2.332 154 V HA -0.273 3.841 4.120 -0.010 0.000 0.248 154 V C 2.325 178.443 176.094 0.039 0.000 1.055 154 V CA 2.534 64.752 62.300 -0.137 0.000 1.038 154 V CB -0.820 30.831 31.823 -0.286 0.000 0.651 154 V HN 0.639 nan 8.190 nan 0.000 0.450 155 Y N 0.816 121.239 120.300 0.206 0.000 2.242 155 Y HA -0.054 4.490 4.550 -0.009 0.000 0.291 155 Y C 2.534 178.664 175.900 0.382 0.000 1.137 155 Y CA 1.243 59.557 58.100 0.355 0.000 1.181 155 Y CB -1.056 37.462 38.460 0.096 0.000 0.989 155 Y HN 0.373 nan 8.280 nan 0.000 0.527 156 E N 0.437 120.844 120.200 0.344 0.000 2.086 156 E HA -0.288 4.056 4.350 -0.010 0.000 0.200 156 E C 2.218 179.018 176.600 0.335 0.000 1.012 156 E CA 1.871 58.453 56.400 0.302 0.000 0.812 156 E CB -0.112 29.690 29.700 0.170 0.000 0.743 156 E HN 0.373 nan 8.360 nan 0.000 0.453 157 K N 0.112 120.669 120.400 0.263 0.000 2.001 157 K HA -0.118 4.196 4.320 -0.010 0.000 0.208 157 K C 2.138 178.924 176.600 0.309 0.000 1.048 157 K CA 1.412 57.836 56.287 0.229 0.000 0.932 157 K CB -0.016 32.576 32.500 0.153 0.000 0.715 157 K HN 0.088 nan 8.250 nan 0.000 0.437 158 M N -0.249 119.586 119.600 0.392 0.000 2.267 158 M HA -0.212 4.263 4.480 -0.010 0.000 0.263 158 M C 1.994 178.549 176.300 0.426 0.000 1.063 158 M CA 1.353 56.930 55.300 0.461 0.000 1.090 158 M CB -0.349 32.523 32.600 0.454 0.000 1.392 158 M HN 0.449 nan 8.290 nan 0.000 0.422 159 W N 1.277 122.764 121.300 0.311 0.000 2.452 159 W HA -0.180 4.474 4.660 -0.010 0.000 0.313 159 W C 2.592 179.219 176.519 0.181 0.000 1.176 159 W CA 1.864 59.361 57.345 0.252 0.000 1.350 159 W CB -0.628 29.018 29.460 0.310 0.000 1.148 159 W HN 0.352 nan 8.180 nan 0.000 0.498 160 S N 0.172 115.887 115.700 0.024 0.000 2.402 160 S HA -0.359 4.105 4.470 -0.010 0.000 0.233 160 S C 1.850 176.346 174.600 -0.173 0.000 1.030 160 S CA 1.623 59.742 58.200 -0.135 0.000 1.003 160 S CB -1.637 61.596 63.200 0.054 0.000 0.813 160 S HN 0.507 nan 8.310 nan 0.000 0.477 161 Y N 2.061 122.275 120.300 -0.143 0.000 2.049 161 Y HA -0.139 4.405 4.550 -0.010 0.000 0.277 161 Y C 2.421 178.129 175.900 -0.320 0.000 1.143 161 Y CA 2.003 59.988 58.100 -0.191 0.000 1.115 161 Y CB -0.664 37.702 38.460 -0.156 0.000 0.975 161 Y HN 0.221 nan 8.280 nan 0.000 0.487 162 M N 0.509 119.672 119.600 -0.729 0.000 2.073 162 M HA -0.285 4.189 4.480 -0.010 0.000 0.258 162 M C 2.381 178.270 176.300 -0.685 0.000 1.070 162 M CA 2.327 57.093 55.300 -0.889 0.000 1.103 162 M CB -0.531 31.789 32.600 -0.466 0.000 1.321 162 M HN 0.252 nan 8.290 nan 0.000 0.405 163 K N 0.054 120.044 120.400 -0.684 0.000 2.304 163 K HA -0.176 4.138 4.320 -0.010 0.000 0.204 163 K C 1.035 177.451 176.600 -0.307 0.000 1.044 163 K CA 1.779 57.734 56.287 -0.554 0.000 0.932 163 K CB 0.038 32.015 32.500 -0.870 0.000 0.735 163 K HN 0.341 nan 8.250 nan 0.000 0.468 164 S N -0.959 114.518 115.700 -0.372 0.000 2.603 164 S HA 0.291 4.755 4.470 -0.010 0.000 0.232 164 S C 0.025 174.441 174.600 -0.306 0.000 1.016 164 S CA -0.194 57.848 58.200 -0.263 0.000 0.976 164 S CB 1.094 64.173 63.200 -0.202 0.000 0.921 164 S HN 0.339 nan 8.310 nan 0.000 0.516 165 A N 2.352 124.872 122.820 -0.501 0.000 2.524 165 A HA 0.450 4.764 4.320 -0.010 0.000 0.250 165 A C 0.188 177.610 177.584 -0.271 0.000 1.078 165 A CA 0.089 51.824 52.037 -0.504 0.000 0.761 165 A CB -0.063 18.428 19.000 -0.848 0.000 1.012 165 A HN 0.400 nan 8.150 nan 0.000 0.500 166 E N 3.559 123.656 120.200 -0.172 0.000 2.210 166 E HA 0.666 5.010 4.350 -0.010 0.000 0.266 166 E C -2.457 174.097 176.600 -0.076 0.000 0.883 166 E CA -1.362 54.974 56.400 -0.107 0.000 0.761 166 E CB 0.893 30.547 29.700 -0.076 0.000 1.156 166 E HN 0.543 nan 8.360 nan 0.000 0.412 167 P HA 0.186 nan 4.420 nan 0.000 0.274 167 P C -0.851 176.388 177.300 -0.101 0.000 1.256 167 P CA -0.731 62.324 63.100 -0.075 0.000 0.795 167 P CB 0.775 32.436 31.700 -0.066 0.000 1.038 168 S N -0.106 115.551 115.700 -0.071 0.000 2.599 168 S HA -0.011 4.453 4.470 -0.010 0.000 0.303 168 S C 0.913 175.432 174.600 -0.135 0.000 1.267 168 S CA -0.054 58.105 58.200 -0.068 0.000 1.055 168 S CB -0.178 63.055 63.200 0.056 0.000 0.790 168 S HN 0.344 nan 8.310 nan 0.000 0.500 169 V N 3.173 122.892 119.914 -0.325 0.000 3.542 169 V HA 0.479 4.594 4.120 -0.010 0.000 0.296 169 V C -0.267 175.669 176.094 -0.262 0.000 1.364 169 V CA -0.334 61.815 62.300 -0.252 0.000 1.118 169 V CB -1.052 30.626 31.823 -0.242 0.000 0.972 169 V HN 0.613 nan 8.190 nan 0.000 0.430 170 F N 2.299 122.327 119.950 0.129 0.000 2.404 170 F HA 0.671 5.191 4.527 -0.011 0.000 0.354 170 F C 0.912 176.806 175.800 0.156 0.000 1.122 170 F CA -0.518 57.588 58.000 0.177 0.000 1.080 170 F CB 1.363 40.442 39.000 0.133 0.000 1.131 170 F HN 0.098 nan 8.300 nan 0.000 0.471 171 T N -0.700 114.081 114.554 0.378 0.000 2.902 171 T HA 0.362 4.706 4.350 -0.010 0.000 0.283 171 T C 0.817 175.655 174.700 0.231 0.000 1.009 171 T CA -0.957 61.286 62.100 0.238 0.000 1.051 171 T CB 1.669 70.647 68.868 0.182 0.000 0.999 171 T HN 0.648 nan 8.240 nan 0.000 0.474 172 K N 0.867 121.360 120.400 0.155 0.000 2.155 172 K HA 0.064 4.378 4.320 -0.010 0.000 0.203 172 K C 1.176 177.872 176.600 0.161 0.000 1.052 172 K CA 1.063 57.436 56.287 0.143 0.000 0.948 172 K CB -0.122 32.436 32.500 0.097 0.000 0.728 172 K HN 0.880 nan 8.250 nan 0.000 0.448 173 T N -3.887 110.760 114.554 0.156 0.000 2.865 173 T HA 0.207 4.551 4.350 -0.010 0.000 0.294 173 T C 0.971 175.799 174.700 0.215 0.000 1.119 173 T CA -0.841 61.367 62.100 0.179 0.000 1.007 173 T CB 1.760 70.703 68.868 0.126 0.000 1.225 173 T HN -0.180 nan 8.240 nan 0.000 0.515 174 T N 1.123 115.835 114.554 0.263 0.000 2.737 174 T HA 0.008 4.353 4.350 -0.010 0.000 0.265 174 T C 2.402 177.204 174.700 0.169 0.000 1.038 174 T CA 1.563 63.860 62.100 0.328 0.000 1.144 174 T CB -0.896 68.179 68.868 0.345 0.000 0.866 174 T HN 0.846 nan 8.240 nan 0.000 0.434 175 A N 1.917 124.813 122.820 0.127 0.000 1.978 175 A HA -0.184 4.130 4.320 -0.010 0.000 0.220 175 A C 2.032 179.609 177.584 -0.012 0.000 1.170 175 A CA 1.814 53.892 52.037 0.068 0.000 0.636 175 A CB -0.612 18.433 19.000 0.075 0.000 0.810 175 A HN 0.356 nan 8.150 nan 0.000 0.448 176 D N -0.384 119.999 120.400 -0.030 0.000 2.117 176 D HA -0.034 4.600 4.640 -0.010 0.000 0.198 176 D C 2.123 178.266 176.300 -0.262 0.000 0.982 176 D CA 1.368 55.308 54.000 -0.099 0.000 0.828 176 D CB -0.738 40.032 40.800 -0.050 0.000 0.967 176 D HN 0.407 nan 8.370 nan 0.000 0.464 177 G N 0.801 109.295 108.800 -0.509 0.000 2.459 177 G HA2 -0.226 3.729 3.960 -0.010 0.000 0.217 177 G HA3 -0.226 3.729 3.960 -0.010 0.000 0.217 177 G C 1.851 176.408 174.900 -0.571 0.000 1.183 177 G CA 1.035 45.411 45.100 -1.206 0.000 0.776 177 G HN 0.230 nan 8.290 nan 0.000 0.552 178 V N 1.798 121.535 119.914 -0.294 0.000 2.255 178 V HA -0.198 3.916 4.120 -0.010 0.000 0.247 178 V C 3.376 179.455 176.094 -0.024 0.000 1.051 178 V CA 2.227 64.509 62.300 -0.029 0.000 1.018 178 V CB -1.132 30.727 31.823 0.061 0.000 0.641 178 V HN 0.489 nan 8.190 nan 0.000 0.445 179 A N -0.497 122.290 122.820 -0.056 0.000 1.940 179 A HA -0.282 4.032 4.320 -0.010 0.000 0.219 179 A C 2.428 179.970 177.584 -0.070 0.000 1.176 179 A CA 2.209 54.218 52.037 -0.046 0.000 0.631 179 A CB -0.587 18.382 19.000 -0.051 0.000 0.814 179 A HN 0.483 nan 8.150 nan 0.000 0.446 180 R N -0.822 119.595 120.500 -0.140 0.000 2.119 180 R HA 0.012 4.346 4.340 -0.010 0.000 0.222 180 R C 1.879 178.165 176.300 -0.023 0.000 1.088 180 R CA 1.118 57.082 56.100 -0.225 0.000 0.984 180 R CB -0.180 29.782 30.300 -0.564 0.000 0.884 180 R HN 0.352 nan 8.270 nan 0.000 0.447 181 V N 0.749 120.760 119.914 0.161 0.000 2.427 181 V HA -0.201 3.913 4.120 -0.010 0.000 0.248 181 V C 2.203 178.383 176.094 0.144 0.000 1.051 181 V CA 1.723 64.194 62.300 0.286 0.000 1.048 181 V CB -0.328 31.646 31.823 0.251 0.000 0.666 181 V HN 0.343 nan 8.190 nan 0.000 0.456 182 R N -0.242 120.305 120.500 0.078 0.000 2.093 182 R HA -0.061 4.273 4.340 -0.010 0.000 0.224 182 R C 2.200 178.519 176.300 0.032 0.000 1.101 182 R CA 0.821 56.951 56.100 0.050 0.000 0.979 182 R CB -0.225 30.095 30.300 0.034 0.000 0.877 182 R HN 0.255 nan 8.270 nan 0.000 0.441 183 K N 0.101 120.507 120.400 0.010 0.000 2.439 183 K HA 0.039 4.354 4.320 -0.010 0.000 0.197 183 K C 1.694 178.298 176.600 0.006 0.000 1.041 183 K CA 0.718 57.003 56.287 -0.005 0.000 0.970 183 K CB 0.051 32.530 32.500 -0.035 0.000 0.773 183 K HN -0.061 nan 8.250 nan 0.000 0.479 184 S N 0.161 115.881 115.700 0.034 0.000 2.548 184 S HA 0.056 4.521 4.470 -0.010 0.000 0.215 184 S C -0.159 174.479 174.600 0.064 0.000 0.976 184 S CA -0.014 58.219 58.200 0.054 0.000 0.908 184 S CB -0.186 63.090 63.200 0.127 0.000 0.781 184 S HN 0.273 nan 8.310 nan 0.000 0.519 185 K N -0.002 120.431 120.400 0.055 0.000 3.096 185 K HA -0.186 4.128 4.320 -0.010 0.000 0.266 185 K C 0.656 177.291 176.600 0.057 0.000 1.043 185 K CA 0.332 56.648 56.287 0.047 0.000 0.758 185 K CB -2.144 30.377 32.500 0.035 0.000 1.260 185 K HN 0.625 nan 8.250 nan 0.000 0.481 186 G N -0.190 108.655 108.800 0.075 0.000 2.176 186 G HA2 -0.313 3.641 3.960 -0.010 0.000 0.253 186 G HA3 -0.313 3.641 3.960 -0.010 0.000 0.253 186 G C 0.437 175.389 174.900 0.087 0.000 0.979 186 G CA 0.490 45.634 45.100 0.073 0.000 0.641 186 G HN 0.212 nan 8.290 nan 0.000 0.530 187 K N -0.612 119.856 120.400 0.114 0.000 2.437 187 K HA 0.429 4.743 4.320 -0.010 0.000 0.205 187 K C -0.395 176.348 176.600 0.238 0.000 1.026 187 K CA -0.248 56.118 56.287 0.133 0.000 1.153 187 K CB 0.164 32.726 32.500 0.103 0.000 0.863 187 K HN 0.497 nan 8.250 nan 0.000 0.502 188 F N 0.681 120.671 119.950 0.067 0.000 2.730 188 F HA 0.419 4.939 4.527 -0.011 0.000 0.335 188 F C -1.022 174.857 175.800 0.132 0.000 1.212 188 F CA -1.030 57.028 58.000 0.097 0.000 1.016 188 F CB 0.940 39.979 39.000 0.064 0.000 1.290 188 F HN -0.048 nan 8.300 nan 0.000 0.495 189 A N 4.628 127.260 122.820 -0.313 0.000 2.264 189 A HA 0.763 5.077 4.320 -0.010 0.000 0.304 189 A C -1.899 175.380 177.584 -0.507 0.000 1.100 189 A CA -0.348 51.532 52.037 -0.261 0.000 0.839 189 A CB 0.686 19.598 19.000 -0.147 0.000 1.121 189 A HN 0.744 nan 8.150 nan 0.000 0.496 190 F N 0.932 120.688 119.950 -0.324 0.000 2.617 190 F HA 0.513 5.034 4.527 -0.011 0.000 0.325 190 F C -1.273 174.513 175.800 -0.024 0.000 1.179 190 F CA -0.903 56.982 58.000 -0.192 0.000 0.965 190 F CB 1.271 40.293 39.000 0.036 0.000 1.232 190 F HN 0.395 nan 8.300 nan 0.000 0.461 191 L N 7.481 128.419 121.223 -0.476 0.000 2.278 191 L HA 0.470 4.804 4.340 -0.010 0.000 0.287 191 L C -0.826 175.715 176.870 -0.548 0.000 1.072 191 L CA -0.414 54.224 54.840 -0.338 0.000 0.819 191 L CB 0.525 42.536 42.059 -0.081 0.000 1.176 191 L HN 0.546 nan 8.230 nan 0.000 0.435 192 L N 0.915 121.936 121.223 -0.337 0.000 2.357 192 L HA 0.651 4.985 4.340 -0.010 0.000 0.244 192 L C -0.508 176.305 176.870 -0.095 0.000 1.115 192 L CA -1.280 53.422 54.840 -0.230 0.000 0.919 192 L CB 0.827 42.807 42.059 -0.130 0.000 1.532 192 L HN 0.233 nan 8.230 nan 0.000 0.416 193 E N -0.203 119.984 120.200 -0.021 0.000 2.331 193 E HA 0.350 4.694 4.350 -0.010 0.000 0.272 193 E C 0.656 177.275 176.600 0.031 0.000 1.036 193 E CA 0.431 56.822 56.400 -0.015 0.000 0.864 193 E CB 1.266 30.992 29.700 0.045 0.000 1.035 193 E HN 0.757 nan 8.360 nan 0.000 0.408 194 S N 1.012 116.695 115.700 -0.028 0.000 2.442 194 S HA -0.205 4.259 4.470 -0.010 0.000 0.236 194 S C 1.778 176.395 174.600 0.028 0.000 1.007 194 S CA 1.460 59.657 58.200 -0.005 0.000 0.965 194 S CB -0.598 62.570 63.200 -0.054 0.000 0.773 194 S HN 0.684 nan 8.310 nan 0.000 0.504 195 T N 1.325 115.886 114.554 0.011 0.000 2.643 195 T HA -0.100 4.244 4.350 -0.010 0.000 0.264 195 T C 1.777 176.663 174.700 0.311 0.000 1.045 195 T CA 1.566 63.667 62.100 0.002 0.000 1.155 195 T CB -0.706 68.187 68.868 0.042 0.000 0.863 195 T HN 0.283 nan 8.240 nan 0.000 0.420 196 M N 2.084 121.935 119.600 0.419 0.000 2.082 196 M HA -0.086 4.388 4.480 -0.010 0.000 0.258 196 M C 2.417 178.961 176.300 0.407 0.000 1.069 196 M CA 1.543 57.126 55.300 0.471 0.000 1.102 196 M CB -0.924 31.905 32.600 0.382 0.000 1.336 196 M HN 0.225 nan 8.290 nan 0.000 0.404 197 N N 0.370 119.233 118.700 0.272 0.000 2.061 197 N HA -0.187 4.547 4.740 -0.010 0.000 0.193 197 N C 1.468 177.109 175.510 0.219 0.000 1.030 197 N CA 1.727 54.905 53.050 0.212 0.000 0.856 197 N CB -0.109 38.456 38.487 0.129 0.000 1.023 197 N HN 0.506 nan 8.380 nan 0.000 0.424 198 E N -1.501 118.839 120.200 0.234 0.000 2.208 198 E HA -0.175 4.169 4.350 -0.010 0.000 0.193 198 E C 1.502 178.317 176.600 0.358 0.000 0.988 198 E CA 0.423 56.970 56.400 0.244 0.000 0.828 198 E CB -0.189 29.628 29.700 0.194 0.000 0.763 198 E HN 0.463 nan 8.360 nan 0.000 0.478 199 Y N 1.286 121.831 120.300 0.408 0.000 2.181 199 Y HA -0.183 4.360 4.550 -0.011 0.000 0.288 199 Y C 1.856 177.817 175.900 0.103 0.000 1.146 199 Y CA 1.180 59.443 58.100 0.271 0.000 1.164 199 Y CB 0.101 38.632 38.460 0.118 0.000 0.982 199 Y HN -0.029 nan 8.280 nan 0.000 0.515 200 I N 0.146 120.743 120.570 0.045 0.000 2.716 200 I HA -0.149 4.015 4.170 -0.010 0.000 0.259 200 I C 2.216 178.304 176.117 -0.048 0.000 1.172 200 I CA 1.032 62.295 61.300 -0.061 0.000 1.478 200 I CB -1.007 37.063 38.000 0.117 0.000 1.104 200 I HN 0.342 nan 8.210 nan 0.000 0.439 201 E N 0.756 120.974 120.200 0.030 0.000 2.153 201 E HA -0.203 4.141 4.350 -0.010 0.000 0.194 201 E C 1.401 178.005 176.600 0.007 0.000 0.988 201 E CA 0.865 57.291 56.400 0.043 0.000 0.811 201 E CB 0.274 30.029 29.700 0.092 0.000 0.746 201 E HN 0.430 nan 8.360 nan 0.000 0.466 202 Q N 0.276 120.051 119.800 -0.042 0.000 2.280 202 Q HA 0.073 4.407 4.340 -0.010 0.000 0.202 202 Q C -0.319 175.585 176.000 -0.161 0.000 0.903 202 Q CA 0.232 55.998 55.803 -0.061 0.000 0.948 202 Q CB 0.624 29.347 28.738 -0.025 0.000 1.058 202 Q HN 0.002 nan 8.270 nan 0.000 0.493 203 R N 0.944 121.325 120.500 -0.199 0.000 2.445 203 R HA 0.375 4.709 4.340 -0.010 0.000 0.308 203 R C 0.002 176.248 176.300 -0.091 0.000 0.961 203 R CA -0.577 55.401 56.100 -0.204 0.000 0.862 203 R CB 1.226 31.341 30.300 -0.309 0.000 1.144 203 R HN -0.037 nan 8.270 nan 0.000 0.447 204 K N 2.836 123.199 120.400 -0.061 0.000 2.485 204 K HA 0.045 4.359 4.320 -0.010 0.000 0.277 204 K C -1.470 175.117 176.600 -0.021 0.000 0.990 204 K CA -0.944 55.327 56.287 -0.028 0.000 0.994 204 K CB 0.430 32.920 32.500 -0.017 0.000 0.906 204 K HN 0.259 nan 8.250 nan 0.000 0.488 205 P HA 0.156 nan 4.420 nan 0.000 0.256 205 P C -0.759 176.542 177.300 0.002 0.000 1.384 205 P CA -0.165 62.935 63.100 -0.000 0.000 0.879 205 P CB -0.168 31.536 31.700 0.007 0.000 1.403 206 c N 0.207 118.806 118.600 -0.003 0.000 4.356 206 c HA -0.110 4.454 4.570 -0.010 0.000 0.296 206 c C 1.057 175.156 174.090 0.017 0.000 1.424 206 c CA 0.857 57.189 56.329 0.005 0.000 2.000 206 c CB -2.954 39.560 42.510 0.006 0.000 1.262 206 c HN 0.496 nan 8.230 nan 0.000 0.789 207 D N 0.026 120.438 120.400 0.021 0.000 2.368 207 D HA 0.137 4.771 4.640 -0.010 0.000 0.218 207 D C 0.620 176.944 176.300 0.041 0.000 1.112 207 D CA 0.861 54.878 54.000 0.029 0.000 0.834 207 D CB 0.246 41.063 40.800 0.028 0.000 0.953 207 D HN 0.740 nan 8.370 nan 0.000 0.505 208 T N -1.715 112.866 114.554 0.045 0.000 2.916 208 T HA 0.735 5.079 4.350 -0.010 0.000 0.292 208 T C -0.200 174.536 174.700 0.059 0.000 1.064 208 T CA -0.861 61.276 62.100 0.062 0.000 1.011 208 T CB 2.606 71.522 68.868 0.081 0.000 1.152 208 T HN 0.203 nan 8.240 nan 0.000 0.510 209 M N -0.680 118.960 119.600 0.066 0.000 2.732 209 M HA 0.561 5.035 4.480 -0.010 0.000 0.272 209 M C -1.348 174.989 176.300 0.062 0.000 1.203 209 M CA -1.217 54.120 55.300 0.063 0.000 0.841 209 M CB 1.988 34.617 32.600 0.048 0.000 1.685 209 M HN 0.692 nan 8.290 nan 0.000 0.492 210 K N 1.772 122.208 120.400 0.059 0.000 2.218 210 K HA 0.631 4.945 4.320 -0.010 0.000 0.276 210 K C -1.170 175.447 176.600 0.028 0.000 1.022 210 K CA -0.601 55.713 56.287 0.044 0.000 0.946 210 K CB 1.176 33.703 32.500 0.044 0.000 1.000 210 K HN 0.719 nan 8.250 nan 0.000 0.468 211 V N 0.850 120.773 119.914 0.015 0.000 2.409 211 V HA 0.794 4.908 4.120 -0.010 0.000 0.290 211 V C 0.084 176.177 176.094 -0.002 0.000 1.017 211 V CA 0.130 62.433 62.300 0.006 0.000 0.841 211 V CB 0.256 32.079 31.823 0.001 0.000 1.003 211 V HN 1.123 nan 8.190 nan 0.000 0.426 212 G N 3.216 112.015 108.800 -0.001 0.000 2.610 212 G HA2 0.363 4.317 3.960 -0.010 0.000 0.304 212 G HA3 0.363 4.317 3.960 -0.010 0.000 0.304 212 G C 0.102 174.998 174.900 -0.008 0.000 1.309 212 G CA -0.081 45.017 45.100 -0.004 0.000 0.906 212 G HN 1.867 nan 8.290 nan 0.000 0.521 213 G N -0.557 108.238 108.800 -0.009 0.000 2.528 213 G HA2 0.531 4.485 3.960 -0.010 0.000 0.289 213 G HA3 0.531 4.485 3.960 -0.010 0.000 0.289 213 G C 0.049 174.932 174.900 -0.029 0.000 1.192 213 G CA -0.178 44.911 45.100 -0.019 0.000 0.921 213 G HN 0.819 nan 8.290 nan 0.000 0.512 214 N N -0.333 118.334 118.700 -0.054 0.000 2.492 214 N HA 0.035 4.770 4.740 -0.010 0.000 0.260 214 N C 1.170 176.623 175.510 -0.093 0.000 1.215 214 N CA -0.522 52.471 53.050 -0.094 0.000 0.923 214 N CB 1.477 39.889 38.487 -0.125 0.000 1.092 214 N HN 0.139 nan 8.380 nan 0.000 0.448 215 L N 0.561 121.693 121.223 -0.152 0.000 2.217 215 L HA -0.027 4.307 4.340 -0.010 0.000 0.211 215 L C 0.766 177.538 176.870 -0.163 0.000 1.107 215 L CA 1.407 56.168 54.840 -0.131 0.000 0.783 215 L CB -0.775 41.092 42.059 -0.320 0.000 0.919 215 L HN 0.664 nan 8.230 nan 0.000 0.442 216 D N -3.002 117.237 120.400 -0.268 0.000 2.643 216 D HA 0.425 5.059 4.640 -0.010 0.000 0.283 216 D C -0.798 175.382 176.300 -0.201 0.000 1.242 216 D CA -0.691 53.183 54.000 -0.211 0.000 0.863 216 D CB 1.314 41.941 40.800 -0.287 0.000 1.382 216 D HN -0.113 nan 8.370 nan 0.000 0.444 217 S N -1.009 114.596 115.700 -0.159 0.000 2.707 217 S HA 0.734 5.198 4.470 -0.010 0.000 0.303 217 S C -0.294 174.202 174.600 -0.174 0.000 1.132 217 S CA -0.838 57.264 58.200 -0.164 0.000 1.046 217 S CB 1.674 64.799 63.200 -0.125 0.000 1.004 217 S HN 0.826 nan 8.310 nan 0.000 0.483 218 K N 1.426 121.692 120.400 -0.222 0.000 2.228 218 K HA 0.902 5.216 4.320 -0.010 0.000 0.261 218 K C -0.444 175.960 176.600 -0.325 0.000 0.941 218 K CA -1.166 54.975 56.287 -0.244 0.000 0.792 218 K CB 0.900 33.259 32.500 -0.235 0.000 1.495 218 K HN 0.839 nan 8.250 nan 0.000 0.387 219 G N -0.392 108.183 108.800 -0.375 0.000 2.660 219 G HA2 0.521 4.475 3.960 -0.010 0.000 0.290 219 G HA3 0.521 4.475 3.960 -0.010 0.000 0.290 219 G C -2.034 172.563 174.900 -0.505 0.000 1.432 219 G CA -0.685 44.111 45.100 -0.505 0.000 0.807 219 G HN 0.291 nan 8.290 nan 0.000 0.485 220 Y N -0.215 119.700 120.300 -0.641 0.000 2.310 220 Y HA 0.685 5.228 4.550 -0.012 0.000 0.326 220 Y C 0.933 176.290 175.900 -0.905 0.000 1.151 220 Y CA -1.045 56.565 58.100 -0.817 0.000 1.195 220 Y CB 1.867 39.657 38.460 -1.118 0.000 1.210 220 Y HN 0.696 nan 8.280 nan 0.000 0.483 221 G N 0.970 109.612 108.800 -0.264 0.000 2.519 221 G HA2 0.540 4.494 3.960 -0.010 0.000 0.307 221 G HA3 0.540 4.494 3.960 -0.010 0.000 0.307 221 G C -1.453 173.721 174.900 0.457 0.000 1.266 221 G CA -0.875 44.283 45.100 0.096 0.000 0.970 221 G HN 0.450 nan 8.290 nan 0.000 0.481 222 V N 0.772 120.974 119.914 0.479 0.000 2.572 222 V HA 0.493 4.607 4.120 -0.010 0.000 0.291 222 V C 0.876 177.087 176.094 0.196 0.000 1.039 222 V CA 0.014 62.504 62.300 0.317 0.000 1.055 222 V CB 0.727 32.665 31.823 0.192 0.000 0.969 222 V HN 1.013 nan 8.190 nan 0.000 0.482 223 A N 4.169 127.027 122.820 0.063 0.000 2.337 223 A HA 0.944 5.258 4.320 -0.010 0.000 0.331 223 A C 0.096 177.583 177.584 -0.162 0.000 1.137 223 A CA -0.265 51.670 52.037 -0.169 0.000 0.807 223 A CB 1.679 20.463 19.000 -0.361 0.000 1.250 223 A HN 0.970 nan 8.150 nan 0.000 0.468 224 T N -0.827 113.591 114.554 -0.226 0.000 2.896 224 T HA 0.797 5.142 4.350 -0.010 0.000 0.297 224 T C -3.174 171.400 174.700 -0.209 0.000 1.108 224 T CA -2.066 59.932 62.100 -0.170 0.000 1.004 224 T CB 1.651 70.448 68.868 -0.119 0.000 1.159 224 T HN 0.425 nan 8.240 nan 0.000 0.499 225 P HA 0.243 nan 4.420 nan 0.000 0.269 225 P C -0.512 176.688 177.300 -0.167 0.000 1.215 225 P CA -0.492 62.502 63.100 -0.177 0.000 0.780 225 P CB 0.375 31.999 31.700 -0.127 0.000 0.898 226 K N 1.604 121.897 120.400 -0.178 0.000 2.472 226 K HA 0.284 4.599 4.320 -0.010 0.000 0.280 226 K C 1.480 178.020 176.600 -0.099 0.000 1.028 226 K CA 1.457 57.656 56.287 -0.146 0.000 1.045 226 K CB -1.182 31.232 32.500 -0.142 0.000 0.902 226 K HN 0.771 nan 8.250 nan 0.000 0.478 227 G N 2.439 111.190 108.800 -0.083 0.000 2.175 227 G HA2 -0.346 3.609 3.960 -0.010 0.000 0.265 227 G HA3 -0.346 3.609 3.960 -0.010 0.000 0.265 227 G C 0.186 175.054 174.900 -0.052 0.000 0.979 227 G CA 0.759 45.824 45.100 -0.058 0.000 0.663 227 G HN 0.902 nan 8.290 nan 0.000 0.533 228 S N -0.054 115.608 115.700 -0.063 0.000 2.558 228 S HA 0.465 4.929 4.470 -0.010 0.000 0.291 228 S C 1.805 176.380 174.600 -0.041 0.000 1.306 228 S CA 0.686 58.854 58.200 -0.053 0.000 1.056 228 S CB 1.143 64.305 63.200 -0.063 0.000 0.836 228 S HN 1.745 nan 8.310 nan 0.000 0.504 229 A N 3.905 126.707 122.820 -0.031 0.000 2.209 229 A HA 0.079 4.393 4.320 -0.010 0.000 0.212 229 A C 1.744 179.314 177.584 -0.023 0.000 1.158 229 A CA 0.715 52.738 52.037 -0.024 0.000 0.742 229 A CB -0.513 18.476 19.000 -0.018 0.000 0.790 229 A HN 0.883 nan 8.150 nan 0.000 0.472 230 L N -0.443 120.763 121.223 -0.028 0.000 2.446 230 L HA 0.209 4.544 4.340 -0.010 0.000 0.219 230 L C 2.090 178.944 176.870 -0.027 0.000 1.116 230 L CA 1.297 56.122 54.840 -0.026 0.000 0.844 230 L CB -1.128 40.913 42.059 -0.029 0.000 0.970 230 L HN 0.263 nan 8.230 nan 0.000 0.457 231 G N 0.002 108.783 108.800 -0.032 0.000 2.514 231 G HA2 -0.424 3.530 3.960 -0.010 0.000 0.217 231 G HA3 -0.424 3.530 3.960 -0.010 0.000 0.217 231 G C 1.451 176.344 174.900 -0.012 0.000 1.198 231 G CA 1.064 46.149 45.100 -0.026 0.000 0.780 231 G HN 0.526 nan 8.290 nan 0.000 0.565 232 N N 0.477 119.169 118.700 -0.013 0.000 2.027 232 N HA -0.210 4.524 4.740 -0.010 0.000 0.200 232 N C 2.533 178.040 175.510 -0.005 0.000 1.042 232 N CA 2.226 55.271 53.050 -0.008 0.000 0.871 232 N CB -0.275 38.207 38.487 -0.009 0.000 1.063 232 N HN 0.346 nan 8.380 nan 0.000 0.438 233 A N 0.163 122.979 122.820 -0.007 0.000 1.851 233 A HA -0.144 4.170 4.320 -0.010 0.000 0.216 233 A C 2.414 179.995 177.584 -0.006 0.000 1.195 233 A CA 1.824 53.857 52.037 -0.006 0.000 0.622 233 A CB -1.188 17.809 19.000 -0.006 0.000 0.831 233 A HN 0.222 nan 8.150 nan 0.000 0.444 234 V N 0.976 120.885 119.914 -0.009 0.000 2.252 234 V HA -0.387 3.727 4.120 -0.010 0.000 0.255 234 V C 2.507 178.606 176.094 0.008 0.000 1.071 234 V CA 2.805 65.101 62.300 -0.006 0.000 1.050 234 V CB -1.164 30.655 31.823 -0.006 0.000 0.654 234 V HN 0.847 nan 8.190 nan 0.000 0.448 235 N N -0.228 118.480 118.700 0.014 0.000 2.084 235 N HA -0.134 4.600 4.740 -0.010 0.000 0.190 235 N C 1.686 177.201 175.510 0.008 0.000 1.030 235 N CA 1.613 54.678 53.050 0.024 0.000 0.849 235 N CB -0.324 38.177 38.487 0.024 0.000 1.012 235 N HN 0.468 nan 8.380 nan 0.000 0.423 236 L N -0.296 120.925 121.223 -0.004 0.000 2.127 236 L HA -0.155 4.179 4.340 -0.010 0.000 0.211 236 L C 2.319 179.163 176.870 -0.043 0.000 1.089 236 L CA 1.274 56.103 54.840 -0.018 0.000 0.757 236 L CB -0.602 41.448 42.059 -0.015 0.000 0.899 236 L HN 0.323 nan 8.230 nan 0.000 0.434 237 A N -0.654 122.141 122.820 -0.042 0.000 1.929 237 A HA -0.082 4.232 4.320 -0.010 0.000 0.216 237 A C 2.289 179.823 177.584 -0.083 0.000 1.176 237 A CA 1.124 53.107 52.037 -0.090 0.000 0.628 237 A CB -0.524 18.453 19.000 -0.039 0.000 0.816 237 A HN 0.174 nan 8.150 nan 0.000 0.444 238 V N -0.036 119.868 119.914 -0.017 0.000 2.261 238 V HA -0.225 3.889 4.120 -0.010 0.000 0.246 238 V C 2.432 178.535 176.094 0.015 0.000 1.047 238 V CA 1.789 64.106 62.300 0.028 0.000 1.015 238 V CB -0.770 31.108 31.823 0.093 0.000 0.642 238 V HN 0.465 nan 8.190 nan 0.000 0.446 239 L N 0.058 121.283 121.223 0.002 0.000 2.191 239 L HA -0.156 4.179 4.340 -0.010 0.000 0.212 239 L C 2.314 179.168 176.870 -0.028 0.000 1.103 239 L CA 1.873 56.711 54.840 -0.004 0.000 0.769 239 L CB -1.085 40.970 42.059 -0.007 0.000 0.908 239 L HN 0.411 nan 8.230 nan 0.000 0.438 240 K N -0.650 119.708 120.400 -0.069 0.000 2.137 240 K HA -0.054 4.260 4.320 -0.010 0.000 0.202 240 K C 2.105 178.645 176.600 -0.099 0.000 1.052 240 K CA 0.659 56.881 56.287 -0.108 0.000 0.961 240 K CB 0.006 32.383 32.500 -0.205 0.000 0.741 240 K HN 0.212 nan 8.250 nan 0.000 0.452 241 L N 1.208 122.373 121.223 -0.097 0.000 2.046 241 L HA -0.197 4.137 4.340 -0.010 0.000 0.208 241 L C 2.346 179.222 176.870 0.010 0.000 1.077 241 L CA 1.581 56.396 54.840 -0.043 0.000 0.747 241 L CB -0.693 41.354 42.059 -0.021 0.000 0.896 241 L HN 0.372 nan 8.230 nan 0.000 0.432 242 N N 0.366 119.080 118.700 0.023 0.000 2.028 242 N HA -0.227 4.507 4.740 -0.010 0.000 0.194 242 N C 1.739 177.264 175.510 0.025 0.000 1.050 242 N CA 1.611 54.686 53.050 0.042 0.000 0.848 242 N CB -0.004 38.509 38.487 0.044 0.000 1.038 242 N HN 0.260 nan 8.380 nan 0.000 0.423 243 E N -0.316 119.888 120.200 0.008 0.000 2.209 243 E HA -0.222 4.122 4.350 -0.010 0.000 0.196 243 E C 1.821 178.425 176.600 0.007 0.000 0.993 243 E CA 0.721 57.124 56.400 0.004 0.000 0.819 243 E CB -0.125 29.572 29.700 -0.005 0.000 0.745 243 E HN 0.592 nan 8.360 nan 0.000 0.477 244 Q N -0.703 119.100 119.800 0.004 0.000 2.378 244 Q HA -0.018 4.316 4.340 -0.010 0.000 0.205 244 Q C 1.045 177.063 176.000 0.030 0.000 0.954 244 Q CA 0.644 56.455 55.803 0.014 0.000 0.901 244 Q CB 0.505 29.248 28.738 0.009 0.000 0.981 244 Q HN 0.437 nan 8.270 nan 0.000 0.483 245 G N 0.426 109.247 108.800 0.036 0.000 2.141 245 G HA2 -0.235 3.719 3.960 -0.010 0.000 0.231 245 G HA3 -0.235 3.719 3.960 -0.010 0.000 0.231 245 G C 0.357 175.297 174.900 0.066 0.000 0.984 245 G CA 0.287 45.416 45.100 0.049 0.000 0.660 245 G HN 0.328 nan 8.290 nan 0.000 0.525 246 L N 0.314 121.575 121.223 0.064 0.000 2.375 246 L HA 0.470 4.804 4.340 -0.010 0.000 0.215 246 L C 2.566 179.489 176.870 0.088 0.000 1.108 246 L CA 1.520 56.402 54.840 0.071 0.000 0.830 246 L CB -0.217 41.877 42.059 0.059 0.000 0.959 246 L HN 0.362 nan 8.230 nan 0.000 0.457 247 L N -1.070 120.220 121.223 0.113 0.000 2.027 247 L HA -0.151 4.183 4.340 -0.010 0.000 0.206 247 L C 2.144 179.166 176.870 0.253 0.000 1.074 247 L CA 1.067 56.022 54.840 0.191 0.000 0.745 247 L CB -0.956 41.248 42.059 0.242 0.000 0.898 247 L HN 0.180 nan 8.230 nan 0.000 0.433 248 D N 0.590 121.103 120.400 0.188 0.000 2.106 248 D HA -0.246 4.388 4.640 -0.010 0.000 0.191 248 D C 2.062 178.481 176.300 0.198 0.000 0.997 248 D CA 1.443 55.551 54.000 0.180 0.000 0.834 248 D CB -0.192 40.679 40.800 0.118 0.000 0.956 248 D HN 0.236 nan 8.370 nan 0.000 0.448 249 K N 0.544 121.037 120.400 0.153 0.000 2.020 249 K HA -0.169 4.145 4.320 -0.010 0.000 0.212 249 K C 2.334 179.043 176.600 0.183 0.000 1.050 249 K CA 1.064 57.434 56.287 0.137 0.000 0.929 249 K CB -0.293 32.264 32.500 0.096 0.000 0.714 249 K HN 0.133 nan 8.250 nan 0.000 0.443 250 L N 0.739 122.092 121.223 0.215 0.000 2.046 250 L HA -0.176 4.158 4.340 -0.010 0.000 0.208 250 L C 2.658 179.913 176.870 0.642 0.000 1.077 250 L CA 1.145 56.179 54.840 0.322 0.000 0.747 250 L CB -0.502 41.580 42.059 0.039 0.000 0.896 250 L HN 0.188 nan 8.230 nan 0.000 0.432 251 K N 1.035 121.831 120.400 0.660 0.000 2.063 251 K HA -0.174 4.140 4.320 -0.010 0.000 0.208 251 K C 1.592 178.528 176.600 0.561 0.000 1.048 251 K CA 1.788 58.465 56.287 0.648 0.000 0.928 251 K CB -0.470 32.249 32.500 0.365 0.000 0.713 251 K HN 0.396 nan 8.250 nan 0.000 0.442 252 N N 0.111 119.070 118.700 0.431 0.000 2.084 252 N HA -0.169 4.565 4.740 -0.010 0.000 0.190 252 N C 1.721 177.398 175.510 0.279 0.000 1.030 252 N CA 1.186 54.480 53.050 0.407 0.000 0.849 252 N CB -0.207 38.442 38.487 0.270 0.000 1.012 252 N HN 0.246 nan 8.380 nan 0.000 0.423 253 K N 0.605 121.099 120.400 0.156 0.000 2.074 253 K HA -0.186 4.128 4.320 -0.010 0.000 0.209 253 K C 1.364 177.822 176.600 -0.237 0.000 1.048 253 K CA 1.545 57.759 56.287 -0.122 0.000 0.926 253 K CB -0.115 32.216 32.500 -0.281 0.000 0.713 253 K HN 0.296 nan 8.250 nan 0.000 0.444 254 W N -1.033 120.406 121.300 0.232 0.000 2.576 254 W HA 0.056 4.681 4.660 -0.059 0.000 0.275 254 W C 2.041 178.494 176.519 -0.109 0.000 1.241 254 W CA -0.302 57.057 57.345 0.024 0.000 1.328 254 W CB -0.006 29.409 29.460 -0.075 0.000 1.092 254 W HN 0.165 nan 8.180 nan 0.000 0.586 255 W N -2.313 119.035 121.300 0.080 0.000 2.728 255 W HA 0.006 4.658 4.660 -0.013 0.000 0.270 255 W C 1.627 177.985 176.519 -0.268 0.000 1.150 255 W CA 0.683 57.935 57.345 -0.156 0.000 1.518 255 W CB -0.834 28.276 29.460 -0.584 0.000 1.069 255 W HN -0.116 nan 8.180 nan 0.000 0.590 256 Y N 0.850 121.358 120.300 0.346 0.000 2.353 256 Y HA -0.035 4.508 4.550 -0.011 0.000 0.294 256 Y C 2.155 178.120 175.900 0.109 0.000 1.135 256 Y CA 0.638 58.856 58.100 0.197 0.000 1.176 256 Y CB -1.089 37.472 38.460 0.168 0.000 1.124 256 Y HN -0.219 nan 8.280 nan 0.000 0.537 257 D N 0.626 121.156 120.400 0.217 0.000 2.144 257 D HA -0.135 4.499 4.640 -0.010 0.000 0.199 257 D C 1.395 177.719 176.300 0.040 0.000 0.984 257 D CA 1.286 55.343 54.000 0.095 0.000 0.834 257 D CB -0.275 40.547 40.800 0.037 0.000 0.955 257 D HN 0.268 nan 8.370 nan 0.000 0.465 258 K N 0.535 120.947 120.400 0.020 0.000 2.525 258 K HA 0.110 4.424 4.320 -0.010 0.000 0.192 258 K C 0.953 177.564 176.600 0.018 0.000 1.029 258 K CA -0.077 56.209 56.287 -0.001 0.000 1.029 258 K CB 0.189 32.681 32.500 -0.014 0.000 0.814 258 K HN 0.006 nan 8.250 nan 0.000 0.503 259 G N 1.018 109.851 108.800 0.054 0.000 2.361 259 G HA2 -0.044 3.911 3.960 -0.010 0.000 0.260 259 G HA3 -0.044 3.911 3.960 -0.010 0.000 0.260 259 G C -0.090 174.828 174.900 0.029 0.000 1.261 259 G CA -0.297 44.835 45.100 0.054 0.000 0.897 259 G HN 0.274 nan 8.290 nan 0.000 0.499 260 E N 0.526 120.725 120.200 -0.002 0.000 2.481 260 E HA 0.130 4.474 4.350 -0.010 0.000 0.198 260 E C 0.267 176.869 176.600 0.003 0.000 1.027 260 E CA -0.115 56.281 56.400 -0.006 0.000 0.900 260 E CB 0.452 30.134 29.700 -0.029 0.000 0.993 260 E HN 0.476 nan 8.360 nan 0.000 0.482 261 c N 0.000 118.609 118.600 0.016 0.000 2.653 261 c HA 0.000 4.564 4.570 -0.010 0.000 0.325 261 c CA 0.000 56.341 56.329 0.019 0.000 1.963 261 c CB 0.000 42.518 42.510 0.014 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568