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 3bfu_1_B DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEcGS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.616 176.600 0.027 0.000 0.988 4 K CA 0.000 56.296 56.287 0.016 0.000 0.838 4 K CB 0.000 32.510 32.500 0.017 0.000 1.064 5 T N 1.775 116.349 114.554 0.033 0.000 2.902 5 T HA 0.085 4.434 4.350 -0.001 0.000 0.301 5 T C 0.423 175.144 174.700 0.034 0.000 1.012 5 T CA 0.030 62.163 62.100 0.056 0.000 1.151 5 T CB 1.080 69.972 68.868 0.038 0.000 0.946 5 T HN 0.113 nan 8.240 nan 0.000 0.542 6 V N 5.053 125.001 119.914 0.056 0.000 2.488 6 V HA 0.144 4.263 4.120 -0.001 0.000 0.277 6 V C 0.452 176.566 176.094 0.033 0.000 1.046 6 V CA -0.600 61.670 62.300 -0.050 0.000 0.986 6 V CB 1.221 32.859 31.823 -0.309 0.000 0.989 6 V HN 0.664 nan 8.190 nan 0.000 0.475 7 V N 6.602 126.508 119.914 -0.014 0.000 2.389 7 V HA 0.213 4.332 4.120 -0.001 0.000 0.264 7 V C 0.153 176.246 176.094 -0.001 0.000 1.049 7 V CA -0.270 62.037 62.300 0.012 0.000 0.932 7 V CB 1.297 33.115 31.823 -0.008 0.000 1.011 7 V HN 0.618 nan 8.190 nan 0.000 0.475 8 V N 4.448 124.389 119.914 0.046 0.000 2.407 8 V HA 0.350 4.469 4.120 -0.001 0.000 0.278 8 V C 0.484 176.568 176.094 -0.018 0.000 1.037 8 V CA -0.189 62.121 62.300 0.016 0.000 0.900 8 V CB 1.704 33.569 31.823 0.069 0.000 0.983 8 V HN 0.896 nan 8.190 nan 0.000 0.459 9 T N 3.807 118.332 114.554 -0.048 0.000 2.837 9 T HA 0.616 4.965 4.350 -0.001 0.000 0.285 9 T C -0.248 174.399 174.700 -0.088 0.000 0.984 9 T CA 0.043 62.103 62.100 -0.067 0.000 1.049 9 T CB 1.292 70.123 68.868 -0.063 0.000 0.947 9 T HN 0.933 nan 8.240 nan 0.000 0.472 10 T N 3.552 118.031 114.554 -0.124 0.000 2.681 10 T HA 0.681 5.030 4.350 -0.001 0.000 0.296 10 T C -1.715 172.867 174.700 -0.195 0.000 1.157 10 T CA -0.683 61.327 62.100 -0.150 0.000 1.025 10 T CB 1.182 69.954 68.868 -0.159 0.000 1.441 10 T HN 0.681 nan 8.240 nan 0.000 0.504 11 I N 1.467 121.906 120.570 -0.219 0.000 2.730 11 I HA 0.521 4.690 4.170 -0.001 0.000 0.298 11 I C -1.060 174.940 176.117 -0.195 0.000 1.089 11 I CA -1.315 59.835 61.300 -0.250 0.000 1.041 11 I CB 1.761 39.513 38.000 -0.413 0.000 1.235 11 I HN 0.586 nan 8.210 nan 0.000 0.423 12 L N 6.095 127.222 121.223 -0.160 0.000 2.448 12 L HA 0.241 4.581 4.340 -0.001 0.000 0.278 12 L C -0.589 176.250 176.870 -0.052 0.000 1.201 12 L CA 0.329 55.111 54.840 -0.096 0.000 1.036 12 L CB -0.359 41.662 42.059 -0.065 0.000 1.325 12 L HN 0.472 nan 8.230 nan 0.000 0.441 13 E N 1.707 121.895 120.200 -0.020 0.000 2.265 13 E HA 0.300 4.649 4.350 -0.001 0.000 0.262 13 E C -0.929 175.722 176.600 0.085 0.000 0.889 13 E CA -0.411 56.029 56.400 0.067 0.000 0.789 13 E CB 1.480 31.237 29.700 0.095 0.000 1.221 13 E HN 0.285 nan 8.360 nan 0.000 0.414 14 S N 5.832 121.527 115.700 -0.010 0.000 2.564 14 S HA 0.261 4.731 4.470 -0.001 0.000 0.278 14 S C -1.893 172.288 174.600 -0.699 0.000 1.333 14 S CA -0.840 57.194 58.200 -0.277 0.000 1.048 14 S CB 0.968 64.100 63.200 -0.114 0.000 0.900 14 S HN 0.529 nan 8.310 nan 0.000 0.505 15 P HA 0.213 nan 4.420 nan 0.000 0.262 15 P C -0.157 176.635 177.300 -0.847 0.000 1.651 15 P CA -0.112 62.334 63.100 -1.089 0.000 1.119 15 P CB -0.053 30.824 31.700 -1.372 0.000 1.552 16 Y N 0.006 120.064 120.300 -0.404 0.000 2.153 16 Y HA 0.015 4.564 4.550 -0.001 0.000 0.289 16 Y C 1.397 177.127 175.900 -0.283 0.000 1.127 16 Y CA 0.931 58.896 58.100 -0.224 0.000 1.131 16 Y CB -0.220 38.186 38.460 -0.089 0.000 0.995 16 Y HN -0.245 nan 8.280 nan 0.000 0.505 17 V N 1.227 121.093 119.914 -0.081 0.000 2.668 17 V HA 0.386 4.505 4.120 -0.001 0.000 0.304 17 V C -0.666 175.376 176.094 -0.087 0.000 1.071 17 V CA -0.955 61.272 62.300 -0.122 0.000 0.894 17 V CB 1.773 33.512 31.823 -0.140 0.000 1.008 17 V HN 0.104 nan 8.190 nan 0.000 0.425 18 M N 4.534 124.108 119.600 -0.042 0.000 2.531 18 M HA 0.619 5.099 4.480 -0.001 0.000 0.286 18 M C -0.974 175.393 176.300 0.110 0.000 1.232 18 M CA -0.761 54.551 55.300 0.019 0.000 0.877 18 M CB 2.491 35.086 32.600 -0.007 0.000 1.726 18 M HN 0.344 nan 8.290 nan 0.000 0.463 19 M N 2.205 121.857 119.600 0.086 0.000 2.217 19 M HA 0.251 4.730 4.480 -0.001 0.000 0.352 19 M C -0.112 176.245 176.300 0.095 0.000 1.376 19 M CA 0.374 55.690 55.300 0.027 0.000 1.107 19 M CB -0.275 32.222 32.600 -0.172 0.000 1.723 19 M HN 0.546 nan 8.290 nan 0.000 0.461 20 K N 1.869 122.332 120.400 0.105 0.000 2.380 20 K HA -0.024 4.295 4.320 -0.001 0.000 0.267 20 K C 1.129 177.838 176.600 0.181 0.000 0.990 20 K CA -0.026 56.340 56.287 0.131 0.000 0.946 20 K CB 0.946 33.500 32.500 0.090 0.000 0.937 20 K HN 0.534 nan 8.250 nan 0.000 0.491 21 K N 1.803 122.275 120.400 0.121 0.000 2.074 21 K HA -0.203 4.116 4.320 -0.001 0.000 0.209 21 K C 0.423 177.026 176.600 0.005 0.000 1.048 21 K CA 1.602 57.940 56.287 0.084 0.000 0.926 21 K CB 0.116 32.648 32.500 0.054 0.000 0.713 21 K HN 0.447 nan 8.250 nan 0.000 0.444 22 N N 0.783 119.472 118.700 -0.018 0.000 2.451 22 N HA 0.004 4.743 4.740 -0.001 0.000 0.264 22 N C 0.386 175.816 175.510 -0.134 0.000 1.167 22 N CA 0.108 53.098 53.050 -0.101 0.000 0.898 22 N CB 0.407 38.862 38.487 -0.054 0.000 1.176 22 N HN 0.481 nan 8.380 nan 0.000 0.507 23 H N 0.635 119.678 119.070 -0.046 0.000 2.387 23 H HA -0.127 4.429 4.556 -0.001 0.000 0.299 23 H C 1.706 176.986 175.328 -0.079 0.000 1.099 23 H CA 1.774 57.769 56.048 -0.089 0.000 1.315 23 H CB -0.183 29.509 29.762 -0.118 0.000 1.380 23 H HN 0.421 nan 8.280 nan 0.000 0.513 24 E N 0.056 119.936 120.200 -0.533 0.000 2.333 24 E HA -0.140 4.209 4.350 -0.001 0.000 0.198 24 E C 1.266 177.800 176.600 -0.111 0.000 1.007 24 E CA 0.966 57.238 56.400 -0.213 0.000 0.845 24 E CB -0.085 29.454 29.700 -0.268 0.000 0.766 24 E HN 0.407 nan 8.360 nan 0.000 0.507 25 M N 0.915 120.443 119.600 -0.119 0.000 2.419 25 M HA 0.346 4.825 4.480 -0.001 0.000 0.252 25 M C -0.178 176.092 176.300 -0.050 0.000 1.143 25 M CA 0.108 55.365 55.300 -0.071 0.000 0.985 25 M CB -0.007 32.552 32.600 -0.068 0.000 1.489 25 M HN 0.121 nan 8.290 nan 0.000 0.484 26 L N -0.865 120.329 121.223 -0.048 0.000 2.256 26 L HA 0.544 4.883 4.340 -0.001 0.000 0.261 26 L C -0.182 176.661 176.870 -0.045 0.000 1.022 26 L CA -0.723 54.092 54.840 -0.042 0.000 0.828 26 L CB 2.231 44.263 42.059 -0.045 0.000 1.374 26 L HN 0.002 nan 8.230 nan 0.000 0.436 27 E N -0.889 119.280 120.200 -0.051 0.000 2.408 27 E HA 0.539 4.888 4.350 -0.001 0.000 0.275 27 E C -0.378 176.189 176.600 -0.054 0.000 0.935 27 E CA -0.188 56.183 56.400 -0.049 0.000 0.775 27 E CB 2.391 32.074 29.700 -0.029 0.000 1.277 27 E HN 0.780 nan 8.360 nan 0.000 0.455 28 G N 1.880 110.659 108.800 -0.036 0.000 2.566 28 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.280 28 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.280 28 G C 0.507 175.416 174.900 0.015 0.000 1.225 28 G CA 0.457 45.553 45.100 -0.005 0.000 0.966 28 G HN 0.607 nan 8.290 nan 0.000 0.560 29 N N 1.456 120.181 118.700 0.041 0.000 2.364 29 N HA -0.031 4.708 4.740 -0.001 0.000 0.183 29 N C 1.860 177.418 175.510 0.080 0.000 1.022 29 N CA 1.444 54.572 53.050 0.130 0.000 0.883 29 N CB -0.192 38.319 38.487 0.040 0.000 0.965 29 N HN 0.590 nan 8.380 nan 0.000 0.438 30 E N 0.584 120.777 120.200 -0.012 0.000 2.472 30 E HA -0.057 4.292 4.350 -0.001 0.000 0.200 30 E C 1.468 178.010 176.600 -0.097 0.000 1.046 30 E CA 0.257 56.641 56.400 -0.026 0.000 0.871 30 E CB -0.060 29.624 29.700 -0.027 0.000 0.806 30 E HN 0.440 nan 8.360 nan 0.000 0.533 31 R N -0.366 119.966 120.500 -0.280 0.000 2.236 31 R HA -0.002 4.337 4.340 -0.001 0.000 0.208 31 R C 0.177 176.143 176.300 -0.557 0.000 1.036 31 R CA 0.575 56.380 56.100 -0.490 0.000 1.001 31 R CB 0.155 29.944 30.300 -0.852 0.000 0.896 31 R HN 0.115 nan 8.270 nan 0.000 0.464 32 Y N 0.206 120.523 120.300 0.030 0.000 2.587 32 Y HA 0.351 4.901 4.550 -0.000 0.000 0.337 32 Y C 0.066 175.976 175.900 0.016 0.000 1.065 32 Y CA -1.518 56.586 58.100 0.007 0.000 1.126 32 Y CB 1.279 39.730 38.460 -0.015 0.000 1.279 32 Y HN -0.031 nan 8.280 nan 0.000 0.489 33 E N -0.099 120.188 120.200 0.146 0.000 2.412 33 E HA 0.786 5.135 4.350 -0.001 0.000 0.279 33 E C -0.804 175.625 176.600 -0.286 0.000 0.984 33 E CA -1.115 55.314 56.400 0.048 0.000 0.788 33 E CB 2.499 32.321 29.700 0.203 0.000 1.277 33 E HN 0.971 nan 8.360 nan 0.000 0.455 34 G N 0.247 108.557 108.800 -0.816 0.000 2.369 34 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.307 34 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.307 34 G C -0.572 173.487 174.900 -1.402 0.000 1.327 34 G CA -0.322 43.811 45.100 -1.612 0.000 0.963 34 G HN 0.655 nan 8.290 nan 0.000 0.590 35 Y N -0.160 119.266 120.300 -1.457 0.000 2.114 35 Y HA -0.175 4.375 4.550 -0.001 0.000 0.282 35 Y C 2.965 178.743 175.900 -0.202 0.000 1.165 35 Y CA 3.194 60.939 58.100 -0.591 0.000 1.148 35 Y CB -0.268 38.103 38.460 -0.148 0.000 0.972 35 Y HN 0.539 nan 8.280 nan 0.000 0.504 36 C N -1.030 118.309 119.300 0.064 0.000 2.468 36 C HA -0.036 4.423 4.460 -0.001 0.000 0.277 36 C C 2.685 177.608 174.990 -0.112 0.000 1.400 36 C CA 0.669 59.691 59.018 0.007 0.000 1.770 36 C CB -1.050 26.756 27.740 0.110 0.000 1.905 36 C HN 0.512 nan 8.230 nan 0.000 0.519 37 V N 1.120 120.958 119.914 -0.126 0.000 2.379 37 V HA -0.154 3.965 4.120 -0.001 0.000 0.245 37 V C 2.074 178.152 176.094 -0.027 0.000 1.044 37 V CA 2.061 64.335 62.300 -0.044 0.000 1.036 37 V CB -0.554 31.264 31.823 -0.008 0.000 0.664 37 V HN 0.450 nan 8.190 nan 0.000 0.453 38 D N -0.030 120.336 120.400 -0.057 0.000 2.117 38 D HA -0.113 4.526 4.640 -0.001 0.000 0.198 38 D C 1.943 178.176 176.300 -0.112 0.000 0.982 38 D CA 0.951 54.945 54.000 -0.011 0.000 0.828 38 D CB -0.245 40.609 40.800 0.088 0.000 0.967 38 D HN 0.337 nan 8.370 nan 0.000 0.464 39 L N 0.967 122.045 121.223 -0.243 0.000 2.083 39 L HA -0.035 4.304 4.340 -0.001 0.000 0.209 39 L C 2.056 178.785 176.870 -0.235 0.000 1.083 39 L CA 1.541 56.205 54.840 -0.294 0.000 0.752 39 L CB -0.723 41.066 42.059 -0.450 0.000 0.899 39 L HN -0.043 nan 8.230 nan 0.000 0.433 40 A N -0.364 122.318 122.820 -0.230 0.000 1.902 40 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 40 A C 2.474 179.803 177.584 -0.424 0.000 1.181 40 A CA 1.840 53.674 52.037 -0.338 0.000 0.623 40 A CB -1.176 17.640 19.000 -0.306 0.000 0.818 40 A HN 0.577 nan 8.150 nan 0.000 0.443 41 A N -0.415 122.301 122.820 -0.175 0.000 1.877 41 A HA -0.160 4.159 4.320 -0.001 0.000 0.216 41 A C 1.977 179.492 177.584 -0.115 0.000 1.186 41 A CA 1.704 53.717 52.037 -0.040 0.000 0.620 41 A CB -0.456 18.583 19.000 0.065 0.000 0.822 41 A HN 0.479 nan 8.150 nan 0.000 0.443 42 E N -0.039 120.102 120.200 -0.099 0.000 2.051 42 E HA -0.156 4.193 4.350 -0.001 0.000 0.192 42 E C 2.082 178.664 176.600 -0.030 0.000 0.991 42 E CA 1.052 57.428 56.400 -0.041 0.000 0.799 42 E CB -0.406 29.298 29.700 0.006 0.000 0.748 42 E HN 0.553 nan 8.360 nan 0.000 0.449 43 I N 1.129 121.633 120.570 -0.110 0.000 2.226 43 I HA -0.211 3.958 4.170 -0.001 0.000 0.245 43 I C 2.437 178.366 176.117 -0.313 0.000 1.100 43 I CA 1.096 62.333 61.300 -0.104 0.000 1.374 43 I CB -1.460 36.490 38.000 -0.084 0.000 1.057 43 I HN -0.050 nan 8.210 nan 0.000 0.413 44 A N 0.614 123.069 122.820 -0.609 0.000 1.933 44 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 44 A C 2.466 179.651 177.584 -0.666 0.000 1.175 44 A CA 1.767 53.074 52.037 -1.218 0.000 0.628 44 A CB -0.519 17.978 19.000 -0.839 0.000 0.814 44 A HN 0.406 nan 8.150 nan 0.000 0.444 45 K N -1.167 119.015 120.400 -0.363 0.000 2.026 45 K HA -0.195 4.124 4.320 -0.001 0.000 0.208 45 K C 1.908 178.325 176.600 -0.305 0.000 1.048 45 K CA 1.520 57.630 56.287 -0.296 0.000 0.929 45 K CB -0.316 32.005 32.500 -0.298 0.000 0.713 45 K HN 0.613 nan 8.250 nan 0.000 0.439 46 H N -0.815 118.164 119.070 -0.152 0.000 2.495 46 H HA -0.019 4.536 4.556 -0.001 0.000 0.287 46 H C 1.770 177.058 175.328 -0.067 0.000 1.033 46 H CA 1.127 57.122 56.048 -0.088 0.000 1.307 46 H CB 0.141 29.866 29.762 -0.062 0.000 1.401 46 H HN 0.313 nan 8.280 nan 0.000 0.555 47 C N -0.199 119.092 119.300 -0.015 0.000 2.799 47 C HA 0.297 4.756 4.460 -0.001 0.000 0.267 47 C C 1.413 176.448 174.990 0.076 0.000 1.257 47 C CA 0.410 59.477 59.018 0.082 0.000 1.702 47 C CB -0.498 27.407 27.740 0.274 0.000 1.934 47 C HN 0.743 nan 8.230 nan 0.000 0.594 48 G N 2.203 110.952 108.800 -0.083 0.000 2.370 48 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.295 48 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.295 48 G C -0.457 174.498 174.900 0.093 0.000 1.045 48 G CA 0.630 45.713 45.100 -0.028 0.000 1.199 48 G HN 0.861 nan 8.290 nan 0.000 0.513 49 F N -2.137 117.844 119.950 0.052 0.000 2.645 49 F HA 0.842 5.368 4.527 -0.001 0.000 0.310 49 F C -0.420 175.461 175.800 0.135 0.000 1.102 49 F CA -2.365 55.677 58.000 0.071 0.000 0.952 49 F CB 1.119 40.154 39.000 0.058 0.000 1.326 49 F HN 0.068 nan 8.300 nan 0.000 0.456 50 K N 1.497 122.158 120.400 0.436 0.000 2.098 50 K HA 0.580 4.899 4.320 -0.001 0.000 0.261 50 K C -1.639 175.250 176.600 0.482 0.000 0.987 50 K CA -0.800 55.673 56.287 0.310 0.000 0.916 50 K CB 1.779 34.351 32.500 0.119 0.000 1.039 50 K HN 0.836 nan 8.250 nan 0.000 0.455 51 Y N -1.527 118.897 120.300 0.206 0.000 2.597 51 Y HA 0.499 5.049 4.550 -0.001 0.000 0.340 51 Y C -1.328 174.632 175.900 0.100 0.000 1.097 51 Y CA -1.354 56.854 58.100 0.181 0.000 1.037 51 Y CB 1.380 40.016 38.460 0.294 0.000 1.305 51 Y HN 0.358 nan 8.280 nan 0.000 0.463 52 K N 3.249 123.732 120.400 0.138 0.000 2.376 52 K HA 0.578 4.897 4.320 -0.001 0.000 0.257 52 K C -1.780 174.912 176.600 0.154 0.000 0.939 52 K CA -0.621 55.704 56.287 0.063 0.000 0.809 52 K CB 1.285 33.809 32.500 0.040 0.000 1.121 52 K HN 0.902 nan 8.250 nan 0.000 0.425 53 L N 3.626 124.945 121.223 0.161 0.000 2.349 53 L HA 0.346 4.685 4.340 -0.001 0.000 0.275 53 L C 0.050 176.940 176.870 0.034 0.000 1.115 53 L CA -0.355 54.551 54.840 0.110 0.000 0.820 53 L CB 1.380 43.499 42.059 0.100 0.000 1.135 53 L HN 0.793 nan 8.230 nan 0.000 0.445 54 T N 0.766 115.296 114.554 -0.040 0.000 2.937 54 T HA 0.482 4.831 4.350 -0.001 0.000 0.297 54 T C -0.391 174.237 174.700 -0.120 0.000 0.991 54 T CA -0.825 61.245 62.100 -0.049 0.000 0.990 54 T CB 1.228 70.089 68.868 -0.012 0.000 0.991 54 T HN 0.145 nan 8.240 nan 0.000 0.440 55 I N 3.767 124.249 120.570 -0.147 0.000 2.533 55 I HA 0.115 4.284 4.170 -0.001 0.000 0.284 55 I C 1.252 177.310 176.117 -0.098 0.000 1.109 55 I CA -0.685 60.516 61.300 -0.164 0.000 1.412 55 I CB 0.831 38.741 38.000 -0.149 0.000 1.396 55 I HN 0.674 nan 8.210 nan 0.000 0.543 56 V N 8.022 127.871 119.914 -0.109 0.000 2.644 56 V HA 0.039 4.158 4.120 -0.001 0.000 0.305 56 V C 1.642 177.702 176.094 -0.056 0.000 1.053 56 V CA 0.903 63.157 62.300 -0.077 0.000 1.186 56 V CB 0.964 32.731 31.823 -0.094 0.000 0.895 56 V HN 1.033 nan 8.190 nan 0.000 0.490 57 G N 5.143 113.925 108.800 -0.030 0.000 2.529 57 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.219 57 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.219 57 G C 0.875 175.765 174.900 -0.018 0.000 1.177 57 G CA 1.063 46.152 45.100 -0.018 0.000 0.773 57 G HN 1.047 nan 8.290 nan 0.000 0.573 58 D N -0.418 119.975 120.400 -0.013 0.000 2.349 58 D HA 0.227 4.867 4.640 -0.001 0.000 0.224 58 D C 1.739 178.025 176.300 -0.022 0.000 1.029 58 D CA 0.702 54.697 54.000 -0.008 0.000 0.879 58 D CB -0.745 40.061 40.800 0.010 0.000 0.906 58 D HN 0.620 nan 8.370 nan 0.000 0.528 59 G N 0.104 108.872 108.800 -0.053 0.000 2.203 59 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.263 59 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.263 59 G C 0.031 174.861 174.900 -0.116 0.000 1.012 59 G CA 0.512 45.558 45.100 -0.090 0.000 0.749 59 G HN 0.500 nan 8.290 nan 0.000 0.512 60 K N -1.679 118.666 120.400 -0.092 0.000 2.221 60 K HA 0.604 4.923 4.320 -0.001 0.000 0.243 60 K C 0.658 177.191 176.600 -0.112 0.000 0.968 60 K CA -1.073 55.183 56.287 -0.052 0.000 0.846 60 K CB 1.160 33.690 32.500 0.051 0.000 1.141 60 K HN 0.002 nan 8.250 nan 0.000 0.434 61 Y N 0.479 120.807 120.300 0.047 0.000 2.153 61 Y HA 0.063 4.612 4.550 -0.001 0.000 0.289 61 Y C 1.169 177.120 175.900 0.085 0.000 1.119 61 Y CA 1.173 59.300 58.100 0.045 0.000 1.116 61 Y CB 0.442 38.928 38.460 0.045 0.000 1.004 61 Y HN 0.774 nan 8.280 nan 0.000 0.501 62 G N -0.903 108.076 108.800 0.298 0.000 1.950 62 G HA2 0.513 4.472 3.960 -0.001 0.000 0.231 62 G HA3 0.513 4.472 3.960 -0.001 0.000 0.231 62 G C -1.833 173.299 174.900 0.388 0.000 1.685 62 G CA -0.338 44.951 45.100 0.315 0.000 0.922 62 G HN 0.425 nan 8.290 nan 0.000 0.717 63 A N 2.244 125.286 122.820 0.370 0.000 2.594 63 A HA 0.929 5.248 4.320 -0.001 0.000 0.295 63 A C -0.444 177.052 177.584 -0.147 0.000 1.071 63 A CA -0.808 51.325 52.037 0.161 0.000 0.685 63 A CB 1.845 20.883 19.000 0.063 0.000 1.285 63 A HN 1.104 nan 8.150 nan 0.000 0.405 64 R N 1.102 121.186 120.500 -0.693 0.000 2.294 64 R HA 0.367 4.706 4.340 -0.001 0.000 0.319 64 R C -1.104 174.928 176.300 -0.447 0.000 0.984 64 R CA -0.387 55.126 56.100 -0.978 0.000 0.861 64 R CB 0.788 30.084 30.300 -1.673 0.000 1.104 64 R HN 0.806 nan 8.270 nan 0.000 0.451 65 D N 3.323 123.550 120.400 -0.288 0.000 2.382 65 D HA 0.041 4.681 4.640 -0.001 0.000 0.259 65 D C 0.960 177.162 176.300 -0.163 0.000 1.224 65 D CA 0.345 54.248 54.000 -0.161 0.000 0.894 65 D CB 1.209 41.951 40.800 -0.096 0.000 1.127 65 D HN 0.623 nan 8.370 nan 0.000 0.487 66 A N 3.921 126.662 122.820 -0.131 0.000 2.234 66 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 66 A C 1.419 178.960 177.584 -0.072 0.000 1.167 66 A CA 1.211 53.185 52.037 -0.104 0.000 0.698 66 A CB -0.080 18.877 19.000 -0.072 0.000 0.779 66 A HN 0.668 nan 8.150 nan 0.000 0.475 67 D N -1.502 118.860 120.400 -0.064 0.000 2.943 67 D HA -0.040 4.599 4.640 -0.001 0.000 0.282 67 D C 2.168 178.444 176.300 -0.039 0.000 1.148 67 D CA 1.849 55.824 54.000 -0.042 0.000 1.006 67 D CB -0.652 40.128 40.800 -0.032 0.000 1.168 67 D HN 0.522 nan 8.370 nan 0.000 0.450 68 T N -0.825 113.703 114.554 -0.042 0.000 3.067 68 T HA -0.008 4.341 4.350 -0.001 0.000 0.261 68 T C 0.863 175.546 174.700 -0.028 0.000 1.110 68 T CA 0.349 62.431 62.100 -0.030 0.000 1.113 68 T CB 0.154 69.005 68.868 -0.028 0.000 0.917 68 T HN -0.115 nan 8.240 nan 0.000 0.499 69 K N 0.360 120.719 120.400 -0.067 0.000 3.209 69 K HA -0.117 4.202 4.320 -0.001 0.000 0.289 69 K C -0.205 176.358 176.600 -0.062 0.000 1.191 69 K CA 0.386 56.615 56.287 -0.098 0.000 0.851 69 K CB -2.621 29.860 32.500 -0.031 0.000 1.242 69 K HN 0.595 nan 8.250 nan 0.000 0.480 70 I N 0.530 121.082 120.570 -0.030 0.000 2.365 70 I HA 0.165 4.334 4.170 -0.001 0.000 0.291 70 I C 0.628 176.808 176.117 0.104 0.000 1.004 70 I CA -0.663 60.709 61.300 0.119 0.000 1.311 70 I CB 0.478 38.506 38.000 0.047 0.000 1.401 70 I HN -0.035 nan 8.210 nan 0.000 0.491 71 W N 6.284 127.755 121.300 0.286 0.000 2.315 71 W HA 0.209 4.868 4.660 -0.001 0.000 0.316 71 W C 0.487 177.132 176.519 0.210 0.000 1.211 71 W CA -0.153 57.305 57.345 0.188 0.000 1.201 71 W CB 0.544 30.055 29.460 0.085 0.000 1.184 71 W HN 0.520 nan 8.180 nan 0.000 0.544 72 N N 1.463 120.371 118.700 0.347 0.000 2.776 72 N HA 0.774 5.513 4.740 -0.001 0.000 0.319 72 N C 0.651 176.289 175.510 0.213 0.000 1.316 72 N CA 0.044 53.230 53.050 0.226 0.000 0.890 72 N CB -0.285 38.279 38.487 0.128 0.000 1.165 72 N HN 0.678 nan 8.380 nan 0.000 0.596 73 G N -0.730 108.146 108.800 0.127 0.000 2.633 73 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.263 73 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.263 73 G C 0.670 175.605 174.900 0.060 0.000 1.310 73 G CA 0.629 45.777 45.100 0.080 0.000 0.914 73 G HN 0.676 nan 8.290 nan 0.000 0.569 74 M N -0.558 119.052 119.600 0.017 0.000 2.213 74 M HA -0.091 4.388 4.480 -0.001 0.000 0.263 74 M C 2.766 179.050 176.300 -0.026 0.000 1.062 74 M CA 1.873 57.163 55.300 -0.016 0.000 1.105 74 M CB -0.527 32.050 32.600 -0.039 0.000 1.385 74 M HN 0.372 nan 8.290 nan 0.000 0.417 75 V N 0.367 120.281 119.914 -0.000 0.000 2.287 75 V HA -0.208 3.911 4.120 -0.001 0.000 0.248 75 V C 2.610 178.620 176.094 -0.140 0.000 1.053 75 V CA 2.238 64.465 62.300 -0.122 0.000 1.027 75 V CB -1.719 30.039 31.823 -0.108 0.000 0.646 75 V HN 0.622 nan 8.190 nan 0.000 0.447 76 G N -0.375 108.467 108.800 0.069 0.000 2.440 76 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.218 76 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.218 76 G C 1.451 176.430 174.900 0.131 0.000 1.154 76 G CA 0.706 45.916 45.100 0.184 0.000 0.767 76 G HN 0.488 nan 8.290 nan 0.000 0.552 77 E N 0.474 120.719 120.200 0.076 0.000 2.085 77 E HA -0.094 4.255 4.350 -0.001 0.000 0.194 77 E C 2.664 179.248 176.600 -0.027 0.000 0.994 77 E CA 0.663 57.089 56.400 0.044 0.000 0.801 77 E CB -0.342 29.360 29.700 0.003 0.000 0.743 77 E HN 0.471 nan 8.360 nan 0.000 0.453 78 L N 0.105 121.261 121.223 -0.112 0.000 2.068 78 L HA -0.104 4.235 4.340 -0.001 0.000 0.204 78 L C 2.590 179.318 176.870 -0.237 0.000 1.076 78 L CA 0.545 55.281 54.840 -0.173 0.000 0.753 78 L CB -0.507 41.415 42.059 -0.228 0.000 0.910 78 L HN -0.039 nan 8.230 nan 0.000 0.439 79 V N -0.840 118.849 119.914 -0.375 0.000 2.392 79 V HA -0.302 3.817 4.120 -0.001 0.000 0.249 79 V C 1.854 177.624 176.094 -0.540 0.000 1.059 79 V CA 1.811 63.775 62.300 -0.559 0.000 1.051 79 V CB -0.653 30.650 31.823 -0.866 0.000 0.658 79 V HN 0.374 nan 8.190 nan 0.000 0.455 80 Y N 0.119 120.394 120.300 -0.041 0.000 2.466 80 Y HA 0.453 5.002 4.550 -0.002 0.000 0.272 80 Y C 1.848 177.731 175.900 -0.028 0.000 1.169 80 Y CA 0.079 58.169 58.100 -0.017 0.000 1.285 80 Y CB -0.265 38.200 38.460 0.008 0.000 1.078 80 Y HN 0.304 nan 8.280 nan 0.000 0.523 81 G N 0.096 108.908 108.800 0.021 0.000 2.143 81 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.248 81 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.248 81 G C 1.302 176.209 174.900 0.012 0.000 0.991 81 G CA 0.442 45.543 45.100 0.001 0.000 0.689 81 G HN 0.224 nan 8.290 nan 0.000 0.522 82 K N -0.274 120.144 120.400 0.030 0.000 2.296 82 K HA 0.472 4.792 4.320 -0.001 0.000 0.200 82 K C 1.237 177.833 176.600 -0.006 0.000 1.048 82 K CA 1.302 57.602 56.287 0.021 0.000 0.966 82 K CB 0.181 32.706 32.500 0.041 0.000 0.754 82 K HN 1.163 nan 8.250 nan 0.000 0.466 83 A N 0.722 123.525 122.820 -0.028 0.000 2.498 83 A HA 0.427 4.746 4.320 -0.001 0.000 0.298 83 A C -0.412 177.128 177.584 -0.074 0.000 1.075 83 A CA -0.672 51.337 52.037 -0.046 0.000 0.714 83 A CB 1.221 20.192 19.000 -0.049 0.000 1.299 83 A HN -0.049 nan 8.150 nan 0.000 0.407 84 D N 0.144 120.492 120.400 -0.087 0.000 2.346 84 D HA 0.201 4.840 4.640 -0.001 0.000 0.206 84 D C 0.136 176.351 176.300 -0.143 0.000 1.001 84 D CA 1.125 55.053 54.000 -0.120 0.000 0.871 84 D CB 0.748 41.462 40.800 -0.143 0.000 0.943 84 D HN 0.489 nan 8.370 nan 0.000 0.518 85 I N -0.465 120.030 120.570 -0.126 0.000 2.842 85 I HA 0.401 4.571 4.170 -0.001 0.000 0.296 85 I C -2.126 173.935 176.117 -0.094 0.000 1.538 85 I CA -0.777 60.449 61.300 -0.124 0.000 0.994 85 I CB 2.059 39.976 38.000 -0.138 0.000 1.372 85 I HN -0.208 nan 8.210 nan 0.000 0.478 86 A N 7.648 130.416 122.820 -0.086 0.000 2.319 86 A HA 0.777 5.096 4.320 -0.001 0.000 0.310 86 A C -1.090 176.480 177.584 -0.022 0.000 1.152 86 A CA -0.411 51.591 52.037 -0.060 0.000 0.783 86 A CB 0.730 19.691 19.000 -0.064 0.000 1.184 86 A HN 0.545 nan 8.150 nan 0.000 0.474 87 I N 2.728 123.275 120.570 -0.037 0.000 2.460 87 I HA 0.587 4.756 4.170 -0.001 0.000 0.277 87 I C 0.274 176.374 176.117 -0.028 0.000 1.057 87 I CA 0.124 61.397 61.300 -0.045 0.000 1.179 87 I CB 1.015 38.952 38.000 -0.106 0.000 1.329 87 I HN 0.798 nan 8.210 nan 0.000 0.478 88 A N 7.597 130.445 122.820 0.047 0.000 2.511 88 A HA 0.691 5.010 4.320 -0.001 0.000 0.293 88 A C -2.781 174.800 177.584 -0.005 0.000 1.098 88 A CA -0.890 51.149 52.037 0.002 0.000 0.643 88 A CB 1.269 20.228 19.000 -0.068 0.000 1.302 88 A HN 0.321 nan 8.150 nan 0.000 0.446 89 P HA 0.267 nan 4.420 nan 0.000 0.226 89 P C -0.789 176.036 177.300 -0.792 0.000 1.783 89 P CA 0.161 62.513 63.100 -1.247 0.000 0.980 89 P CB -0.400 30.139 31.700 -1.935 0.000 1.967 90 L N 2.234 123.345 121.223 -0.186 0.000 2.261 90 L HA 0.302 4.641 4.340 -0.001 0.000 0.289 90 L C 0.088 177.058 176.870 0.167 0.000 1.059 90 L CA 0.137 55.046 54.840 0.114 0.000 0.816 90 L CB 0.547 42.776 42.059 0.283 0.000 1.191 90 L HN -0.037 nan 8.230 nan 0.000 0.431 91 T N 6.409 121.027 114.554 0.106 0.000 2.888 91 T HA 0.270 4.620 4.350 -0.001 0.000 0.301 91 T C 0.575 175.132 174.700 -0.238 0.000 1.001 91 T CA 0.119 62.230 62.100 0.019 0.000 1.147 91 T CB -0.027 68.815 68.868 -0.043 0.000 0.931 91 T HN 0.415 nan 8.240 nan 0.000 0.541 92 I N 4.497 124.764 120.570 -0.505 0.000 2.436 92 I HA 0.212 4.381 4.170 -0.001 0.000 0.289 92 I C 1.074 176.914 176.117 -0.461 0.000 1.083 92 I CA -0.046 60.684 61.300 -0.949 0.000 1.372 92 I CB 0.162 37.679 38.000 -0.806 0.000 1.408 92 I HN 0.723 nan 8.210 nan 0.000 0.516 93 T N 2.868 117.231 114.554 -0.318 0.000 2.906 93 T HA 0.313 4.662 4.350 -0.001 0.000 0.295 93 T C 0.511 175.198 174.700 -0.022 0.000 1.075 93 T CA -0.895 61.141 62.100 -0.107 0.000 1.005 93 T CB 1.863 70.723 68.868 -0.013 0.000 1.136 93 T HN 0.353 nan 8.240 nan 0.000 0.498 94 L N 2.812 124.034 121.223 -0.002 0.000 1.990 94 L HA -0.063 4.276 4.340 -0.001 0.000 0.213 94 L C 2.712 179.633 176.870 0.085 0.000 1.072 94 L CA 2.771 57.629 54.840 0.030 0.000 0.755 94 L CB -1.116 40.953 42.059 0.016 0.000 0.889 94 L HN 0.815 nan 8.230 nan 0.000 0.432 95 V N -2.155 117.832 119.914 0.122 0.000 2.469 95 V HA -0.257 3.862 4.120 -0.001 0.000 0.251 95 V C 2.579 178.827 176.094 0.257 0.000 1.064 95 V CA 2.036 64.468 62.300 0.219 0.000 1.066 95 V CB -1.034 30.952 31.823 0.272 0.000 0.667 95 V HN 0.516 nan 8.190 nan 0.000 0.461 96 R N -0.207 120.416 120.500 0.204 0.000 2.090 96 R HA 0.000 4.340 4.340 -0.001 0.000 0.228 96 R C 2.497 178.857 176.300 0.100 0.000 1.110 96 R CA 1.230 57.385 56.100 0.092 0.000 0.973 96 R CB -0.354 30.122 30.300 0.293 0.000 0.869 96 R HN 0.509 nan 8.270 nan 0.000 0.440 97 E N 1.061 121.390 120.200 0.215 0.000 2.209 97 E HA -0.205 4.144 4.350 -0.001 0.000 0.196 97 E C 1.529 178.161 176.600 0.053 0.000 0.993 97 E CA 1.169 57.681 56.400 0.186 0.000 0.819 97 E CB 0.083 29.870 29.700 0.145 0.000 0.745 97 E HN 0.468 nan 8.360 nan 0.000 0.477 98 E N -0.032 120.194 120.200 0.042 0.000 2.274 98 E HA -0.104 4.245 4.350 -0.001 0.000 0.194 98 E C 2.021 178.599 176.600 -0.035 0.000 0.996 98 E CA 1.153 57.568 56.400 0.025 0.000 0.840 98 E CB 0.267 30.012 29.700 0.075 0.000 0.772 98 E HN 0.204 nan 8.360 nan 0.000 0.491 99 V N -1.616 118.215 119.914 -0.138 0.000 3.572 99 V HA 0.269 4.388 4.120 -0.001 0.000 0.260 99 V C 0.759 176.657 176.094 -0.326 0.000 1.324 99 V CA -0.283 61.858 62.300 -0.266 0.000 1.068 99 V CB -0.234 31.285 31.823 -0.508 0.000 0.837 99 V HN 0.119 nan 8.190 nan 0.000 0.450 100 I N -2.702 117.674 120.570 -0.323 0.000 3.174 100 I HA 0.737 4.906 4.170 -0.001 0.000 0.313 100 I C -1.519 174.414 176.117 -0.307 0.000 1.155 100 I CA -0.849 60.232 61.300 -0.365 0.000 0.977 100 I CB 2.130 39.814 38.000 -0.527 0.000 1.248 100 I HN -0.197 nan 8.210 nan 0.000 0.453 101 D N 1.793 122.007 120.400 -0.310 0.000 2.229 101 D HA 0.583 5.222 4.640 -0.001 0.000 0.249 101 D C -1.318 174.802 176.300 -0.299 0.000 1.027 101 D CA 0.329 54.215 54.000 -0.190 0.000 0.923 101 D CB 1.813 42.545 40.800 -0.114 0.000 1.174 101 D HN 0.305 nan 8.370 nan 0.000 0.443 102 F N 0.223 120.157 119.950 -0.026 0.000 2.556 102 F HA 0.227 4.753 4.527 -0.002 0.000 0.314 102 F C 0.784 176.595 175.800 0.017 0.000 1.106 102 F CA -0.840 57.160 58.000 0.000 0.000 0.911 102 F CB 1.627 40.624 39.000 -0.005 0.000 1.190 102 F HN 0.141 nan 8.300 nan 0.000 0.448 103 S N 2.419 118.281 115.700 0.270 0.000 2.624 103 S HA 0.442 4.911 4.470 -0.001 0.000 0.263 103 S C -0.045 174.654 174.600 0.165 0.000 1.287 103 S CA -1.007 57.301 58.200 0.180 0.000 0.990 103 S CB 0.718 64.029 63.200 0.185 0.000 0.950 103 S HN 0.398 nan 8.310 nan 0.000 0.561 104 K N 1.787 122.253 120.400 0.109 0.000 2.336 104 K HA 0.241 4.560 4.320 -0.001 0.000 0.262 104 K C -2.289 174.359 176.600 0.080 0.000 0.992 104 K CA -1.706 54.619 56.287 0.064 0.000 0.927 104 K CB -0.481 32.046 32.500 0.045 0.000 0.956 104 K HN 0.555 nan 8.250 nan 0.000 0.495 105 P HA -0.034 nan 4.420 nan 0.000 0.265 105 P C 0.067 177.385 177.300 0.030 0.000 1.193 105 P CA 0.186 63.245 63.100 -0.067 0.000 0.765 105 P CB 0.113 31.711 31.700 -0.170 0.000 0.823 106 F N 1.073 121.080 119.950 0.095 0.000 2.695 106 F HA 0.546 5.073 4.527 -0.001 0.000 0.303 106 F C 0.411 176.292 175.800 0.136 0.000 1.091 106 F CA -0.600 57.478 58.000 0.130 0.000 1.300 106 F CB 0.231 39.346 39.000 0.191 0.000 1.071 106 F HN 0.126 nan 8.300 nan 0.000 0.578 107 M N 0.596 120.042 119.600 -0.257 0.000 2.373 107 M HA 0.446 4.925 4.480 -0.001 0.000 0.290 107 M C -1.581 174.476 176.300 -0.405 0.000 1.143 107 M CA -0.212 54.953 55.300 -0.224 0.000 0.949 107 M CB 1.992 34.511 32.600 -0.135 0.000 1.756 107 M HN -0.095 nan 8.290 nan 0.000 0.494 108 S N 4.544 120.057 115.700 -0.312 0.000 2.578 108 S HA 0.936 5.405 4.470 -0.001 0.000 0.283 108 S C -0.884 173.490 174.600 -0.377 0.000 1.195 108 S CA -0.751 57.252 58.200 -0.329 0.000 1.050 108 S CB 1.282 64.357 63.200 -0.208 0.000 1.012 108 S HN 0.626 nan 8.310 nan 0.000 0.511 109 L N -0.827 120.160 121.223 -0.393 0.000 2.963 109 L HA 1.062 5.401 4.340 -0.001 0.000 0.273 109 L C -0.502 176.195 176.870 -0.288 0.000 1.078 109 L CA -1.077 53.553 54.840 -0.349 0.000 0.970 109 L CB 1.256 43.017 42.059 -0.497 0.000 1.564 109 L HN 0.756 nan 8.230 nan 0.000 0.381 110 G N -0.059 108.595 108.800 -0.244 0.000 2.703 110 G HA2 0.585 4.544 3.960 -0.001 0.000 0.294 110 G HA3 0.585 4.544 3.960 -0.001 0.000 0.294 110 G C -1.400 173.354 174.900 -0.243 0.000 1.451 110 G CA -0.888 44.061 45.100 -0.251 0.000 0.869 110 G HN 0.706 nan 8.290 nan 0.000 0.516 111 I N 1.691 122.055 120.570 -0.343 0.000 2.710 111 I HA 0.302 4.471 4.170 -0.001 0.000 0.286 111 I C 0.991 176.981 176.117 -0.212 0.000 1.181 111 I CA 0.489 61.595 61.300 -0.323 0.000 1.430 111 I CB 1.001 38.664 38.000 -0.563 0.000 1.367 111 I HN 0.632 nan 8.210 nan 0.000 0.577 112 S N 6.216 121.840 115.700 -0.127 0.000 2.732 112 S HA 0.718 5.187 4.470 -0.001 0.000 0.293 112 S C -0.759 173.815 174.600 -0.044 0.000 1.159 112 S CA -0.976 57.184 58.200 -0.066 0.000 0.847 112 S CB 1.809 64.990 63.200 -0.032 0.000 1.169 112 S HN 0.401 nan 8.310 nan 0.000 0.501 113 I N 1.329 121.889 120.570 -0.016 0.000 2.404 113 I HA 0.428 4.597 4.170 -0.001 0.000 0.293 113 I C -0.488 175.642 176.117 0.023 0.000 0.992 113 I CA -0.520 60.773 61.300 -0.012 0.000 1.149 113 I CB 1.812 39.800 38.000 -0.020 0.000 1.315 113 I HN 0.629 nan 8.210 nan 0.000 0.446 114 M N 8.451 128.082 119.600 0.052 0.000 2.227 114 M HA 0.634 5.114 4.480 -0.001 0.000 0.335 114 M C -1.218 175.140 176.300 0.098 0.000 1.053 114 M CA -0.532 54.831 55.300 0.104 0.000 0.973 114 M CB 1.447 34.162 32.600 0.190 0.000 1.623 114 M HN 0.621 nan 8.290 nan 0.000 0.434 115 I N 0.833 121.450 120.570 0.078 0.000 2.892 115 I HA 0.593 4.762 4.170 -0.001 0.000 0.306 115 I C -1.128 175.034 176.117 0.075 0.000 1.078 115 I CA -1.132 60.208 61.300 0.068 0.000 1.032 115 I CB 2.028 40.051 38.000 0.038 0.000 1.229 115 I HN 0.690 nan 8.210 nan 0.000 0.435 116 K N 2.958 123.403 120.400 0.075 0.000 2.298 116 K HA 0.270 4.589 4.320 -0.001 0.000 0.280 116 K C -0.355 176.275 176.600 0.049 0.000 1.032 116 K CA -0.457 55.869 56.287 0.066 0.000 0.958 116 K CB 0.801 33.342 32.500 0.068 0.000 0.978 116 K HN 0.582 nan 8.250 nan 0.000 0.472 117 K N 1.650 122.075 120.400 0.042 0.000 2.530 117 K HA -0.086 4.233 4.320 -0.001 0.000 0.280 117 K C 0.802 177.419 176.600 0.029 0.000 1.004 117 K CA 1.308 57.615 56.287 0.033 0.000 1.071 117 K CB 0.236 32.754 32.500 0.029 0.000 0.876 117 K HN 0.970 nan 8.250 nan 0.000 0.487 118 G N 1.605 110.420 108.800 0.025 0.000 2.232 118 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.226 118 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.226 118 G C 0.262 175.174 174.900 0.020 0.000 0.996 118 G CA 0.183 45.295 45.100 0.021 0.000 0.626 118 G HN 0.758 nan 8.290 nan 0.000 0.509 119 T N 0.934 115.502 114.554 0.024 0.000 2.902 119 T HA 0.504 4.853 4.350 -0.001 0.000 0.301 119 T C -1.303 173.404 174.700 0.012 0.000 1.012 119 T CA -0.381 61.732 62.100 0.022 0.000 1.151 119 T CB 1.596 70.480 68.868 0.027 0.000 0.946 119 T HN 0.258 nan 8.240 nan 0.000 0.542 120 P HA 0.301 nan 4.420 nan 0.000 0.225 120 P C -0.905 176.391 177.300 -0.008 0.000 1.768 120 P CA -0.284 62.817 63.100 0.001 0.000 0.943 120 P CB -0.368 31.332 31.700 0.001 0.000 1.936 121 I N 0.944 121.508 120.570 -0.010 0.000 2.533 121 I HA 0.259 4.428 4.170 -0.001 0.000 0.290 121 I C 0.975 177.081 176.117 -0.018 0.000 1.056 121 I CA -0.608 60.678 61.300 -0.024 0.000 1.057 121 I CB 2.425 40.401 38.000 -0.040 0.000 1.240 121 I HN 0.051 nan 8.210 nan 0.000 0.423 122 E N 2.379 122.567 120.200 -0.020 0.000 2.474 122 E HA 0.117 4.466 4.350 -0.001 0.000 0.215 122 E C 0.036 176.630 176.600 -0.010 0.000 0.867 122 E CA 0.167 56.560 56.400 -0.011 0.000 1.135 122 E CB 1.181 30.877 29.700 -0.007 0.000 1.147 122 E HN 0.728 nan 8.360 nan 0.000 0.534 123 S N -1.467 114.222 115.700 -0.019 0.000 2.671 123 S HA 0.602 5.072 4.470 -0.001 0.000 0.277 123 S C 0.677 175.267 174.600 -0.016 0.000 1.165 123 S CA -0.301 57.897 58.200 -0.004 0.000 0.822 123 S CB 1.342 64.545 63.200 0.005 0.000 1.150 123 S HN -0.020 nan 8.310 nan 0.000 0.479 124 A N 0.435 123.281 122.820 0.043 0.000 1.969 124 A HA -0.022 4.297 4.320 -0.001 0.000 0.218 124 A C 1.954 179.550 177.584 0.019 0.000 1.169 124 A CA 1.849 53.932 52.037 0.075 0.000 0.635 124 A CB -1.166 18.037 19.000 0.339 0.000 0.810 124 A HN 0.980 nan 8.150 nan 0.000 0.445 125 E N 0.010 120.218 120.200 0.013 0.000 2.077 125 E HA -0.238 4.112 4.350 -0.001 0.000 0.193 125 E C 1.256 177.833 176.600 -0.039 0.000 0.989 125 E CA 1.400 57.789 56.400 -0.018 0.000 0.800 125 E CB -0.144 29.541 29.700 -0.025 0.000 0.746 125 E HN 0.527 nan 8.360 nan 0.000 0.452 126 D N 0.641 121.012 120.400 -0.048 0.000 2.104 126 D HA -0.182 4.458 4.640 -0.001 0.000 0.194 126 D C 2.158 178.400 176.300 -0.097 0.000 0.994 126 D CA 0.993 54.958 54.000 -0.058 0.000 0.830 126 D CB -0.266 40.503 40.800 -0.052 0.000 0.959 126 D HN 0.283 nan 8.370 nan 0.000 0.452 127 L N 1.097 122.212 121.223 -0.181 0.000 2.042 127 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 127 L C 2.629 179.360 176.870 -0.232 0.000 1.076 127 L CA 1.489 56.114 54.840 -0.359 0.000 0.749 127 L CB -0.552 41.009 42.059 -0.830 0.000 0.893 127 L HN 0.090 nan 8.230 nan 0.000 0.432 128 S N -0.563 115.062 115.700 -0.125 0.000 2.423 128 S HA -0.177 4.292 4.470 -0.001 0.000 0.231 128 S C 1.778 176.388 174.600 0.016 0.000 1.014 128 S CA 0.818 59.036 58.200 0.030 0.000 0.965 128 S CB -0.281 62.959 63.200 0.067 0.000 0.785 128 S HN 0.402 nan 8.310 nan 0.000 0.495 129 K N 0.933 121.323 120.400 -0.017 0.000 2.487 129 K HA 0.094 4.413 4.320 -0.001 0.000 0.192 129 K C 0.541 177.127 176.600 -0.023 0.000 1.027 129 K CA 0.301 56.579 56.287 -0.015 0.000 1.054 129 K CB 0.071 32.560 32.500 -0.019 0.000 0.824 129 K HN 0.719 nan 8.250 nan 0.000 0.510 130 Q N -1.549 118.231 119.800 -0.034 0.000 2.587 130 Q HA 0.265 4.604 4.340 -0.001 0.000 0.293 130 Q C 0.414 176.365 176.000 -0.082 0.000 1.083 130 Q CA -0.810 54.968 55.803 -0.042 0.000 0.792 130 Q CB 1.148 29.867 28.738 -0.031 0.000 1.484 130 Q HN -0.036 nan 8.270 nan 0.000 0.446 131 T N -4.562 109.945 114.554 -0.079 0.000 2.966 131 T HA 0.134 4.484 4.350 -0.001 0.000 0.254 131 T C 1.175 175.837 174.700 -0.063 0.000 0.961 131 T CA 0.518 62.545 62.100 -0.121 0.000 0.915 131 T CB 0.006 68.828 68.868 -0.078 0.000 1.186 131 T HN 0.510 nan 8.240 nan 0.000 0.505 132 E N 2.297 122.482 120.200 -0.025 0.000 2.038 132 E HA -0.004 4.345 4.350 -0.001 0.000 0.195 132 E C 0.286 176.900 176.600 0.023 0.000 1.000 132 E CA 0.990 57.392 56.400 0.003 0.000 0.803 132 E CB -0.559 29.144 29.700 0.006 0.000 0.750 132 E HN 0.708 nan 8.360 nan 0.000 0.448 133 I N 1.512 122.098 120.570 0.028 0.000 2.337 133 I HA 0.265 4.434 4.170 -0.001 0.000 0.291 133 I C 0.235 176.415 176.117 0.105 0.000 1.046 133 I CA -0.587 60.753 61.300 0.066 0.000 1.324 133 I CB 1.103 39.134 38.000 0.051 0.000 1.409 133 I HN 0.123 nan 8.210 nan 0.000 0.494 134 A N 7.301 130.201 122.820 0.133 0.000 2.313 134 A HA 0.676 4.995 4.320 -0.001 0.000 0.261 134 A C -0.823 176.827 177.584 0.109 0.000 1.090 134 A CA -0.022 52.109 52.037 0.157 0.000 0.807 134 A CB 0.441 19.602 19.000 0.267 0.000 1.055 134 A HN 0.730 nan 8.150 nan 0.000 0.492 135 Y N -2.349 117.962 120.300 0.018 0.000 2.521 135 Y HA 0.690 5.239 4.550 -0.002 0.000 0.332 135 Y C -0.093 175.739 175.900 -0.113 0.000 1.121 135 Y CA -0.452 57.478 58.100 -0.283 0.000 1.037 135 Y CB 0.627 38.973 38.460 -0.190 0.000 1.330 135 Y HN 1.089 nan 8.280 nan 0.000 0.452 136 G N 0.332 109.131 108.800 -0.001 0.000 2.870 136 G HA2 0.699 4.658 3.960 -0.001 0.000 0.299 136 G HA3 0.699 4.658 3.960 -0.001 0.000 0.299 136 G C -1.213 173.843 174.900 0.260 0.000 1.324 136 G CA -0.452 44.674 45.100 0.043 0.000 0.808 136 G HN 1.202 nan 8.290 nan 0.000 0.535 137 T N -2.668 112.118 114.554 0.387 0.000 2.804 137 T HA 0.638 4.987 4.350 -0.001 0.000 0.290 137 T C -0.552 174.548 174.700 0.667 0.000 1.099 137 T CA -0.638 61.734 62.100 0.454 0.000 1.011 137 T CB 1.418 70.519 68.868 0.389 0.000 1.291 137 T HN 0.971 nan 8.240 nan 0.000 0.523 138 L N 1.462 122.993 121.223 0.514 0.000 2.506 138 L HA 0.277 4.616 4.340 -0.001 0.000 0.281 138 L C 1.256 178.347 176.870 0.367 0.000 1.228 138 L CA 0.477 55.588 54.840 0.452 0.000 0.850 138 L CB 0.089 42.351 42.059 0.339 0.000 1.110 138 L HN 0.917 nan 8.230 nan 0.000 0.496 139 D N 0.605 121.170 120.400 0.276 0.000 2.392 139 D HA 0.006 4.645 4.640 -0.001 0.000 0.228 139 D C -0.082 176.219 176.300 0.001 0.000 1.003 139 D CA 1.075 55.131 54.000 0.094 0.000 0.917 139 D CB 0.184 41.042 40.800 0.097 0.000 0.890 139 D HN 0.666 nan 8.370 nan 0.000 0.532 140 S N -3.076 112.681 115.700 0.096 0.000 2.636 140 S HA 0.684 5.153 4.470 -0.001 0.000 0.266 140 S C -0.044 174.638 174.600 0.136 0.000 1.147 140 S CA -0.407 57.844 58.200 0.085 0.000 0.815 140 S CB 1.401 64.652 63.200 0.085 0.000 1.119 140 S HN 0.517 nan 8.310 nan 0.000 0.470 141 G N 0.731 109.603 108.800 0.121 0.000 2.498 141 G HA2 0.179 4.138 3.960 -0.001 0.000 0.651 141 G HA3 0.179 4.138 3.960 -0.001 0.000 0.651 141 G C 0.578 175.512 174.900 0.056 0.000 1.284 141 G CA 0.492 45.653 45.100 0.100 0.000 0.950 141 G HN 2.088 nan 8.290 nan 0.000 0.511 142 S N -1.521 114.181 115.700 0.003 0.000 2.419 142 S HA -0.078 4.391 4.470 -0.001 0.000 0.233 142 S C 2.134 176.746 174.600 0.021 0.000 1.016 142 S CA 2.536 60.737 58.200 0.002 0.000 0.974 142 S CB -0.388 62.785 63.200 -0.046 0.000 0.786 142 S HN 1.100 nan 8.310 nan 0.000 0.492 143 T N 2.021 116.591 114.554 0.027 0.000 2.812 143 T HA 0.044 4.393 4.350 -0.001 0.000 0.264 143 T C 1.742 176.621 174.700 0.300 0.000 1.042 143 T CA 1.345 63.504 62.100 0.098 0.000 1.140 143 T CB -0.233 68.681 68.868 0.076 0.000 0.870 143 T HN 0.535 nan 8.240 nan 0.000 0.445 144 K N 1.163 121.713 120.400 0.250 0.000 2.057 144 K HA -0.118 4.201 4.320 -0.001 0.000 0.207 144 K C 2.173 178.829 176.600 0.093 0.000 1.049 144 K CA 1.368 57.826 56.287 0.285 0.000 0.931 144 K CB -0.018 32.592 32.500 0.184 0.000 0.714 144 K HN 0.375 nan 8.250 nan 0.000 0.440 145 E N -0.289 119.926 120.200 0.025 0.000 2.153 145 E HA -0.199 4.150 4.350 -0.001 0.000 0.194 145 E C 1.760 178.288 176.600 -0.119 0.000 0.988 145 E CA 1.025 57.374 56.400 -0.085 0.000 0.811 145 E CB -0.190 29.491 29.700 -0.031 0.000 0.746 145 E HN 0.317 nan 8.360 nan 0.000 0.466 146 F N 0.731 120.568 119.950 -0.188 0.000 2.069 146 F HA -0.252 4.274 4.527 -0.001 0.000 0.298 146 F C 1.765 177.329 175.800 -0.392 0.000 1.113 146 F CA 1.579 59.386 58.000 -0.321 0.000 1.214 146 F CB -0.283 38.445 39.000 -0.453 0.000 0.978 146 F HN -0.091 nan 8.300 nan 0.000 0.474 147 F N 0.392 120.265 119.950 -0.129 0.000 2.186 147 F HA -0.054 4.472 4.527 -0.002 0.000 0.299 147 F C 2.713 178.095 175.800 -0.696 0.000 1.090 147 F CA 1.635 59.518 58.000 -0.195 0.000 1.307 147 F CB -0.788 38.367 39.000 0.259 0.000 1.019 147 F HN -0.107 nan 8.300 nan 0.000 0.489 148 R N 0.389 120.251 120.500 -1.063 0.000 2.092 148 R HA -0.095 4.244 4.340 -0.001 0.000 0.231 148 R C 2.027 177.885 176.300 -0.736 0.000 1.119 148 R CA 1.113 56.210 56.100 -1.673 0.000 0.970 148 R CB 0.025 29.552 30.300 -1.289 0.000 0.864 148 R HN 0.077 nan 8.270 nan 0.000 0.440 149 R N 0.154 120.356 120.500 -0.495 0.000 2.246 149 R HA 0.114 4.453 4.340 -0.001 0.000 0.199 149 R C 0.876 176.990 176.300 -0.310 0.000 0.984 149 R CA 0.117 56.024 56.100 -0.322 0.000 1.015 149 R CB -0.232 29.919 30.300 -0.249 0.000 0.930 149 R HN 0.028 nan 8.270 nan 0.000 0.475 150 S N 1.127 116.570 115.700 -0.428 0.000 2.568 150 S HA 0.042 4.511 4.470 -0.001 0.000 0.282 150 S C 0.771 175.277 174.600 -0.156 0.000 1.338 150 S CA 0.181 58.150 58.200 -0.385 0.000 1.045 150 S CB 0.681 63.545 63.200 -0.560 0.000 0.873 150 S HN 0.173 nan 8.310 nan 0.000 0.516 151 K N 2.833 123.170 120.400 -0.105 0.000 2.402 151 K HA 0.276 4.595 4.320 -0.001 0.000 0.204 151 K C -0.329 176.258 176.600 -0.021 0.000 1.056 151 K CA -0.303 55.960 56.287 -0.041 0.000 1.069 151 K CB 0.350 32.824 32.500 -0.044 0.000 0.888 151 K HN 0.493 nan 8.250 nan 0.000 0.546 152 I N 1.901 122.461 120.570 -0.017 0.000 2.533 152 I HA -0.007 4.162 4.170 -0.001 0.000 0.284 152 I C 1.761 177.841 176.117 -0.061 0.000 1.109 152 I CA 0.266 61.533 61.300 -0.055 0.000 1.412 152 I CB 0.449 38.399 38.000 -0.083 0.000 1.396 152 I HN 0.132 nan 8.210 nan 0.000 0.543 153 A N 6.854 129.630 122.820 -0.074 0.000 1.884 153 A HA -0.200 4.120 4.320 -0.001 0.000 0.219 153 A C 2.293 179.859 177.584 -0.031 0.000 1.197 153 A CA 2.434 54.450 52.037 -0.036 0.000 0.637 153 A CB -0.876 18.098 19.000 -0.043 0.000 0.827 153 A HN 0.662 nan 8.150 nan 0.000 0.450 154 V N -1.108 118.713 119.914 -0.155 0.000 2.332 154 V HA -0.218 3.901 4.120 -0.001 0.000 0.248 154 V C 2.272 178.407 176.094 0.069 0.000 1.055 154 V CA 2.571 64.791 62.300 -0.133 0.000 1.038 154 V CB -0.725 30.905 31.823 -0.322 0.000 0.651 154 V HN 0.511 nan 8.190 nan 0.000 0.450 155 F N 0.782 120.846 119.950 0.190 0.000 2.259 155 F HA 0.032 4.558 4.527 -0.001 0.000 0.298 155 F C 2.200 178.226 175.800 0.376 0.000 1.088 155 F CA 1.439 59.636 58.000 0.327 0.000 1.358 155 F CB -1.197 37.855 39.000 0.087 0.000 1.040 155 F HN 0.344 nan 8.300 nan 0.000 0.505 156 D N 0.342 120.966 120.400 0.374 0.000 2.178 156 D HA -0.176 4.463 4.640 -0.001 0.000 0.202 156 D C 2.197 178.718 176.300 0.369 0.000 0.974 156 D CA 1.150 55.356 54.000 0.343 0.000 0.841 156 D CB -0.062 40.855 40.800 0.195 0.000 0.953 156 D HN 0.172 nan 8.370 nan 0.000 0.478 157 K N -0.499 120.075 120.400 0.290 0.000 2.057 157 K HA -0.114 4.205 4.320 -0.001 0.000 0.206 157 K C 2.149 178.949 176.600 0.334 0.000 1.050 157 K CA 1.047 57.483 56.287 0.248 0.000 0.935 157 K CB -0.065 32.539 32.500 0.172 0.000 0.715 157 K HN 0.186 nan 8.250 nan 0.000 0.439 158 M N -0.314 119.552 119.600 0.443 0.000 2.117 158 M HA -0.208 4.271 4.480 -0.001 0.000 0.262 158 M C 2.084 178.671 176.300 0.478 0.000 1.065 158 M CA 1.585 57.212 55.300 0.544 0.000 1.114 158 M CB -0.451 32.507 32.600 0.596 0.000 1.361 158 M HN 0.430 nan 8.290 nan 0.000 0.408 159 W N 1.160 122.652 121.300 0.320 0.000 2.381 159 W HA -0.172 4.487 4.660 -0.002 0.000 0.301 159 W C 1.684 178.296 176.519 0.154 0.000 1.205 159 W CA 1.695 59.183 57.345 0.239 0.000 1.285 159 W CB -0.333 29.303 29.460 0.292 0.000 1.133 159 W HN 0.158 nan 8.180 nan 0.000 0.521 160 T N 0.540 115.157 114.554 0.106 0.000 2.720 160 T HA -0.324 4.026 4.350 -0.001 0.000 0.268 160 T C 1.339 175.967 174.700 -0.118 0.000 1.037 160 T CA 2.138 64.208 62.100 -0.049 0.000 1.144 160 T CB -0.881 68.041 68.868 0.091 0.000 0.864 160 T HN 0.391 nan 8.240 nan 0.000 0.444 161 Y N 1.361 121.591 120.300 -0.117 0.000 2.184 161 Y HA 0.007 4.556 4.550 -0.002 0.000 0.290 161 Y C 2.264 177.972 175.900 -0.320 0.000 1.129 161 Y CA 1.111 59.099 58.100 -0.186 0.000 1.144 161 Y CB -0.485 37.879 38.460 -0.160 0.000 0.995 161 Y HN 0.098 nan 8.280 nan 0.000 0.513 162 M N 0.905 120.069 119.600 -0.728 0.000 2.086 162 M HA -0.218 4.261 4.480 -0.001 0.000 0.261 162 M C 2.371 178.203 176.300 -0.780 0.000 1.067 162 M CA 2.367 57.118 55.300 -0.915 0.000 1.116 162 M CB -0.492 31.815 32.600 -0.487 0.000 1.348 162 M HN 0.355 nan 8.290 nan 0.000 0.407 163 R N -0.628 119.419 120.500 -0.755 0.000 2.159 163 R HA -0.047 4.292 4.340 -0.001 0.000 0.237 163 R C 1.089 177.182 176.300 -0.345 0.000 1.131 163 R CA 1.640 57.389 56.100 -0.584 0.000 0.982 163 R CB -0.474 29.238 30.300 -0.980 0.000 0.868 163 R HN 0.150 nan 8.270 nan 0.000 0.453 164 S N -0.047 115.416 115.700 -0.396 0.000 2.578 164 S HA 0.364 4.833 4.470 -0.001 0.000 0.231 164 S C 0.164 174.582 174.600 -0.304 0.000 0.994 164 S CA -0.172 57.866 58.200 -0.270 0.000 0.956 164 S CB 1.070 64.153 63.200 -0.195 0.000 0.870 164 S HN 0.519 nan 8.310 nan 0.000 0.494 165 A N 1.991 124.514 122.820 -0.496 0.000 2.462 165 A HA 0.472 4.791 4.320 -0.001 0.000 0.243 165 A C 0.223 177.649 177.584 -0.263 0.000 1.076 165 A CA 0.297 52.039 52.037 -0.492 0.000 0.773 165 A CB 0.292 18.785 19.000 -0.844 0.000 1.010 165 A HN 0.184 nan 8.150 nan 0.000 0.493 166 E N 1.983 122.087 120.200 -0.159 0.000 2.260 166 E HA 0.418 4.767 4.350 -0.001 0.000 0.266 166 E C -2.259 174.305 176.600 -0.059 0.000 0.887 166 E CA -1.222 55.121 56.400 -0.095 0.000 0.777 166 E CB 1.529 31.189 29.700 -0.067 0.000 1.205 166 E HN 0.755 nan 8.360 nan 0.000 0.414 167 P HA 0.109 nan 4.420 nan 0.000 0.272 167 P C 0.144 177.386 177.300 -0.097 0.000 1.240 167 P CA -0.423 62.639 63.100 -0.064 0.000 0.791 167 P CB 0.656 32.325 31.700 -0.053 0.000 0.978 168 S N -0.401 115.250 115.700 -0.081 0.000 2.561 168 S HA -0.015 4.454 4.470 -0.001 0.000 0.294 168 S C 1.138 175.646 174.600 -0.154 0.000 1.294 168 S CA -0.131 58.011 58.200 -0.097 0.000 1.055 168 S CB -0.141 63.076 63.200 0.029 0.000 0.819 168 S HN 0.362 nan 8.310 nan 0.000 0.503 169 V N 3.006 122.718 119.914 -0.336 0.000 3.621 169 V HA 0.441 4.560 4.120 -0.001 0.000 0.285 169 V C 0.212 176.199 176.094 -0.179 0.000 1.346 169 V CA -0.235 61.922 62.300 -0.237 0.000 1.104 169 V CB -1.075 30.542 31.823 -0.344 0.000 0.913 169 V HN 0.604 nan 8.190 nan 0.000 0.432 170 F N 1.735 121.733 119.950 0.081 0.000 2.370 170 F HA 0.700 5.226 4.527 -0.002 0.000 0.324 170 F C 0.352 176.208 175.800 0.094 0.000 1.116 170 F CA -0.657 57.422 58.000 0.132 0.000 1.123 170 F CB 1.487 40.547 39.000 0.101 0.000 1.238 170 F HN 0.049 nan 8.300 nan 0.000 0.536 171 V N -0.046 120.070 119.914 0.336 0.000 3.040 171 V HA 0.613 4.733 4.120 -0.001 0.000 0.312 171 V C 0.324 176.523 176.094 0.174 0.000 1.115 171 V CA -1.141 61.258 62.300 0.164 0.000 0.998 171 V CB 2.045 33.894 31.823 0.043 0.000 1.042 171 V HN 0.641 nan 8.190 nan 0.000 0.433 172 R N 1.129 121.693 120.500 0.106 0.000 2.090 172 R HA 0.193 4.532 4.340 -0.001 0.000 0.228 172 R C 1.078 177.448 176.300 0.116 0.000 1.110 172 R CA 1.511 57.671 56.100 0.099 0.000 0.973 172 R CB -0.250 30.085 30.300 0.059 0.000 0.869 172 R HN 1.082 nan 8.270 nan 0.000 0.440 173 T N -5.391 109.228 114.554 0.108 0.000 2.883 173 T HA 0.256 4.605 4.350 -0.001 0.000 0.296 173 T C 0.845 175.638 174.700 0.155 0.000 1.117 173 T CA -0.755 61.423 62.100 0.130 0.000 1.006 173 T CB 1.852 70.768 68.868 0.081 0.000 1.191 173 T HN -0.095 nan 8.240 nan 0.000 0.508 174 T N 1.281 115.969 114.554 0.224 0.000 2.759 174 T HA -0.065 4.284 4.350 -0.001 0.000 0.269 174 T C 2.382 177.169 174.700 0.144 0.000 1.042 174 T CA 1.691 63.962 62.100 0.285 0.000 1.140 174 T CB -0.817 68.246 68.868 0.326 0.000 0.864 174 T HN 0.856 nan 8.240 nan 0.000 0.455 175 A N 1.631 124.516 122.820 0.109 0.000 1.908 175 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 175 A C 2.224 179.808 177.584 0.001 0.000 1.181 175 A CA 1.728 53.804 52.037 0.066 0.000 0.627 175 A CB -0.543 18.493 19.000 0.060 0.000 0.818 175 A HN 0.575 nan 8.150 nan 0.000 0.445 176 E N -0.971 119.215 120.200 -0.023 0.000 2.152 176 E HA -0.074 4.275 4.350 -0.001 0.000 0.192 176 E C 2.136 178.623 176.600 -0.189 0.000 0.983 176 E CA 0.599 56.953 56.400 -0.077 0.000 0.818 176 E CB -0.294 29.376 29.700 -0.050 0.000 0.758 176 E HN 0.628 nan 8.360 nan 0.000 0.467 177 G N 0.851 109.456 108.800 -0.326 0.000 2.402 177 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.216 177 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.216 177 G C 1.722 176.345 174.900 -0.461 0.000 1.162 177 G CA 0.536 45.155 45.100 -0.802 0.000 0.777 177 G HN 0.100 nan 8.290 nan 0.000 0.539 178 V N 1.613 121.408 119.914 -0.198 0.000 2.295 178 V HA -0.133 3.986 4.120 -0.001 0.000 0.246 178 V C 3.345 179.434 176.094 -0.008 0.000 1.049 178 V CA 2.051 64.349 62.300 -0.004 0.000 1.024 178 V CB -0.915 30.949 31.823 0.070 0.000 0.648 178 V HN 0.460 nan 8.190 nan 0.000 0.447 179 A N -0.087 122.710 122.820 -0.038 0.000 1.940 179 A HA -0.287 4.033 4.320 -0.001 0.000 0.219 179 A C 2.388 179.940 177.584 -0.053 0.000 1.176 179 A CA 2.204 54.221 52.037 -0.033 0.000 0.631 179 A CB -0.608 18.368 19.000 -0.040 0.000 0.814 179 A HN 0.500 nan 8.150 nan 0.000 0.446 180 R N -0.539 119.889 120.500 -0.119 0.000 2.096 180 R HA -0.094 4.245 4.340 -0.001 0.000 0.235 180 R C 1.898 178.185 176.300 -0.020 0.000 1.127 180 R CA 1.688 57.674 56.100 -0.189 0.000 0.968 180 R CB -0.372 29.629 30.300 -0.498 0.000 0.861 180 R HN 0.314 nan 8.270 nan 0.000 0.440 181 V N 0.818 120.806 119.914 0.123 0.000 2.358 181 V HA -0.214 3.905 4.120 -0.001 0.000 0.246 181 V C 2.314 178.479 176.094 0.119 0.000 1.047 181 V CA 1.932 64.368 62.300 0.227 0.000 1.035 181 V CB -0.451 31.506 31.823 0.224 0.000 0.658 181 V HN 0.378 nan 8.190 nan 0.000 0.452 182 R N -0.023 120.518 120.500 0.069 0.000 2.115 182 R HA -0.051 4.288 4.340 -0.001 0.000 0.230 182 R C 1.847 178.166 176.300 0.032 0.000 1.111 182 R CA 0.767 56.895 56.100 0.046 0.000 0.976 182 R CB -0.116 30.203 30.300 0.030 0.000 0.870 182 R HN 0.325 nan 8.270 nan 0.000 0.445 183 K N -0.234 120.176 120.400 0.016 0.000 2.358 183 K HA 0.182 4.501 4.320 -0.001 0.000 0.197 183 K C 0.725 177.330 176.600 0.008 0.000 1.025 183 K CA 0.288 56.577 56.287 0.003 0.000 1.104 183 K CB 1.129 33.618 32.500 -0.018 0.000 0.855 183 K HN -0.069 nan 8.250 nan 0.000 0.531 184 S N 0.892 116.611 115.700 0.032 0.000 2.614 184 S HA 0.105 4.575 4.470 -0.001 0.000 0.230 184 S C 0.035 174.672 174.600 0.062 0.000 0.952 184 S CA -0.214 58.015 58.200 0.048 0.000 0.949 184 S CB 0.003 63.259 63.200 0.094 0.000 0.786 184 S HN 0.227 nan 8.310 nan 0.000 0.478 185 K N 0.668 121.098 120.400 0.049 0.000 2.975 185 K HA -0.240 4.079 4.320 -0.001 0.000 0.257 185 K C 0.862 177.494 176.600 0.054 0.000 1.005 185 K CA 0.359 56.673 56.287 0.044 0.000 0.738 185 K CB -2.167 30.352 32.500 0.033 0.000 1.236 185 K HN 0.636 nan 8.250 nan 0.000 0.483 186 G N -0.091 108.752 108.800 0.072 0.000 2.159 186 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.256 186 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.256 186 G C 0.490 175.440 174.900 0.084 0.000 0.977 186 G CA 0.502 45.645 45.100 0.072 0.000 0.652 186 G HN 0.214 nan 8.290 nan 0.000 0.531 187 K N -0.718 119.746 120.400 0.106 0.000 2.410 187 K HA 0.329 4.648 4.320 -0.001 0.000 0.200 187 K C -0.253 176.468 176.600 0.202 0.000 1.023 187 K CA -0.215 56.142 56.287 0.118 0.000 1.149 187 K CB 0.286 32.842 32.500 0.093 0.000 0.859 187 K HN 0.596 nan 8.250 nan 0.000 0.514 188 Y N 0.012 120.351 120.300 0.066 0.000 2.401 188 Y HA 0.470 5.019 4.550 -0.002 0.000 0.330 188 Y C -1.599 174.374 175.900 0.121 0.000 1.071 188 Y CA -1.199 56.957 58.100 0.093 0.000 1.049 188 Y CB 1.557 40.054 38.460 0.061 0.000 1.239 188 Y HN -0.015 nan 8.280 nan 0.000 0.437 189 A N 5.037 127.616 122.820 -0.401 0.000 2.350 189 A HA 0.637 4.956 4.320 -0.001 0.000 0.324 189 A C -2.405 174.964 177.584 -0.358 0.000 1.118 189 A CA -0.563 51.345 52.037 -0.215 0.000 0.783 189 A CB 0.824 19.764 19.000 -0.099 0.000 1.236 189 A HN 0.673 nan 8.150 nan 0.000 0.457 190 Y N 1.985 122.169 120.300 -0.193 0.000 2.341 190 Y HA 0.603 5.152 4.550 -0.002 0.000 0.337 190 Y C -0.888 175.024 175.900 0.021 0.000 1.014 190 Y CA -1.250 56.820 58.100 -0.051 0.000 1.111 190 Y CB 1.351 39.907 38.460 0.160 0.000 1.194 190 Y HN 0.546 nan 8.280 nan 0.000 0.462 191 L N 8.247 129.285 121.223 -0.309 0.000 2.255 191 L HA 0.511 4.850 4.340 -0.001 0.000 0.289 191 L C -0.606 175.941 176.870 -0.539 0.000 1.046 191 L CA -0.331 54.344 54.840 -0.274 0.000 0.816 191 L CB 0.333 42.354 42.059 -0.064 0.000 1.197 191 L HN 0.637 nan 8.230 nan 0.000 0.427 192 L N -0.177 120.814 121.223 -0.386 0.000 2.397 192 L HA 0.653 4.992 4.340 -0.001 0.000 0.251 192 L C -0.790 176.011 176.870 -0.116 0.000 1.064 192 L CA -1.115 53.546 54.840 -0.299 0.000 0.859 192 L CB 1.802 43.690 42.059 -0.285 0.000 1.468 192 L HN 0.313 nan 8.230 nan 0.000 0.411 193 E N 0.648 120.818 120.200 -0.050 0.000 2.384 193 E HA 0.071 4.420 4.350 -0.001 0.000 0.266 193 E C 0.908 177.534 176.600 0.043 0.000 1.012 193 E CA 0.409 56.791 56.400 -0.029 0.000 0.901 193 E CB 1.347 31.055 29.700 0.014 0.000 0.967 193 E HN 0.770 nan 8.360 nan 0.000 0.435 194 S N 2.044 117.744 115.700 -0.001 0.000 2.392 194 S HA -0.291 4.178 4.470 -0.001 0.000 0.232 194 S C 1.919 176.613 174.600 0.157 0.000 1.041 194 S CA 2.040 60.268 58.200 0.047 0.000 1.026 194 S CB -0.937 62.253 63.200 -0.017 0.000 0.845 194 S HN 0.724 nan 8.310 nan 0.000 0.465 195 T N 0.526 115.194 114.554 0.189 0.000 2.674 195 T HA -0.065 4.284 4.350 -0.001 0.000 0.265 195 T C 1.753 176.823 174.700 0.617 0.000 1.039 195 T CA 1.637 63.971 62.100 0.390 0.000 1.150 195 T CB -0.611 68.532 68.868 0.458 0.000 0.864 195 T HN 0.307 nan 8.240 nan 0.000 0.427 196 M N 1.939 121.828 119.600 0.482 0.000 2.175 196 M HA 0.087 4.567 4.480 -0.001 0.000 0.264 196 M C 2.274 178.798 176.300 0.372 0.000 1.063 196 M CA 0.977 56.537 55.300 0.432 0.000 1.119 196 M CB -1.028 31.789 32.600 0.362 0.000 1.377 196 M HN 0.202 nan 8.290 nan 0.000 0.415 197 N N 0.580 119.454 118.700 0.290 0.000 2.069 197 N HA -0.173 4.566 4.740 -0.001 0.000 0.191 197 N C 1.496 177.150 175.510 0.240 0.000 1.031 197 N CA 1.636 54.821 53.050 0.225 0.000 0.852 197 N CB -0.083 38.497 38.487 0.155 0.000 1.018 197 N HN 0.485 nan 8.380 nan 0.000 0.423 198 E N -1.252 119.136 120.200 0.314 0.000 2.153 198 E HA -0.221 4.128 4.350 -0.001 0.000 0.194 198 E C 1.675 178.498 176.600 0.372 0.000 0.988 198 E CA 0.938 57.558 56.400 0.367 0.000 0.811 198 E CB -0.268 29.701 29.700 0.449 0.000 0.746 198 E HN 0.498 nan 8.360 nan 0.000 0.466 199 Y N 1.663 122.091 120.300 0.213 0.000 2.133 199 Y HA -0.205 4.343 4.550 -0.002 0.000 0.287 199 Y C 2.005 177.857 175.900 -0.079 0.000 1.134 199 Y CA 1.282 59.265 58.100 -0.195 0.000 1.133 199 Y CB -0.183 37.934 38.460 -0.572 0.000 0.987 199 Y HN -0.078 nan 8.280 nan 0.000 0.502 200 I N 1.062 121.515 120.570 -0.195 0.000 2.264 200 I HA -0.285 3.884 4.170 -0.001 0.000 0.248 200 I C 2.378 178.406 176.117 -0.147 0.000 1.111 200 I CA 1.789 62.945 61.300 -0.240 0.000 1.382 200 I CB -1.407 36.607 38.000 0.024 0.000 1.060 200 I HN 0.452 nan 8.210 nan 0.000 0.418 201 E N 0.524 120.709 120.200 -0.025 0.000 2.333 201 E HA -0.207 4.143 4.350 -0.001 0.000 0.198 201 E C 1.181 177.780 176.600 -0.002 0.000 1.007 201 E CA 0.733 57.145 56.400 0.022 0.000 0.845 201 E CB 0.269 30.023 29.700 0.090 0.000 0.766 201 E HN 0.419 nan 8.360 nan 0.000 0.507 202 Q N 0.376 120.139 119.800 -0.063 0.000 2.204 202 Q HA 0.144 4.483 4.340 -0.001 0.000 0.209 202 Q C -0.437 175.477 176.000 -0.142 0.000 0.861 202 Q CA 0.131 55.906 55.803 -0.046 0.000 0.971 202 Q CB 0.700 29.457 28.738 0.032 0.000 1.095 202 Q HN 0.023 nan 8.270 nan 0.000 0.486 203 R N 0.553 120.932 120.500 -0.201 0.000 2.637 203 R HA 0.421 4.761 4.340 -0.001 0.000 0.291 203 R C 0.051 176.294 176.300 -0.094 0.000 0.963 203 R CA -0.660 55.323 56.100 -0.194 0.000 0.901 203 R CB 1.555 31.657 30.300 -0.329 0.000 1.160 203 R HN -0.026 nan 8.270 nan 0.000 0.457 204 K N 2.665 123.031 120.400 -0.057 0.000 2.380 204 K HA 0.059 4.378 4.320 -0.001 0.000 0.267 204 K C -1.368 175.219 176.600 -0.023 0.000 0.990 204 K CA -0.936 55.335 56.287 -0.027 0.000 0.946 204 K CB 0.439 32.932 32.500 -0.013 0.000 0.937 204 K HN 0.323 nan 8.250 nan 0.000 0.491 205 P HA 0.069 nan 4.420 nan 0.000 0.258 205 P C -0.739 176.561 177.300 0.001 0.000 1.403 205 P CA -0.015 63.084 63.100 -0.001 0.000 0.826 205 P CB -0.518 31.184 31.700 0.005 0.000 1.414 206 c N 1.078 119.674 118.600 -0.006 0.000 4.167 206 c HA -0.120 4.450 4.570 -0.001 0.000 0.302 206 c C 1.079 175.176 174.090 0.013 0.000 1.384 206 c CA 0.980 57.310 56.329 0.002 0.000 2.041 206 c CB -3.104 39.409 42.510 0.006 0.000 1.303 206 c HN 0.524 nan 8.230 nan 0.000 0.718 207 D N -0.674 119.736 120.400 0.017 0.000 2.431 207 D HA 0.168 4.807 4.640 -0.001 0.000 0.213 207 D C 0.582 176.904 176.300 0.037 0.000 1.130 207 D CA 0.723 54.738 54.000 0.026 0.000 0.834 207 D CB 0.014 40.829 40.800 0.025 0.000 0.985 207 D HN 0.695 nan 8.370 nan 0.000 0.504 208 T N -2.605 111.972 114.554 0.039 0.000 2.950 208 T HA 0.714 5.063 4.350 -0.001 0.000 0.288 208 T C -0.204 174.529 174.700 0.055 0.000 1.035 208 T CA -0.934 61.200 62.100 0.056 0.000 1.028 208 T CB 2.458 71.367 68.868 0.069 0.000 1.109 208 T HN 0.107 nan 8.240 nan 0.000 0.514 209 M N 1.049 120.687 119.600 0.064 0.000 2.471 209 M HA 0.447 4.927 4.480 -0.001 0.000 0.284 209 M C -1.849 174.490 176.300 0.065 0.000 1.203 209 M CA -0.741 54.595 55.300 0.060 0.000 0.915 209 M CB 2.301 34.928 32.600 0.047 0.000 1.734 209 M HN 0.891 nan 8.290 nan 0.000 0.485 210 K N 3.777 124.216 120.400 0.066 0.000 2.211 210 K HA 0.641 4.960 4.320 -0.001 0.000 0.275 210 K C -1.355 175.270 176.600 0.040 0.000 1.024 210 K CA -0.616 55.707 56.287 0.060 0.000 0.887 210 K CB 1.012 33.556 32.500 0.073 0.000 1.084 210 K HN 0.540 nan 8.250 nan 0.000 0.463 211 V N 0.895 120.826 119.914 0.028 0.000 2.715 211 V HA 0.879 4.998 4.120 -0.001 0.000 0.310 211 V C 0.253 176.354 176.094 0.010 0.000 1.054 211 V CA 0.057 62.367 62.300 0.017 0.000 0.928 211 V CB 0.698 32.528 31.823 0.011 0.000 1.007 211 V HN 1.091 nan 8.190 nan 0.000 0.437 212 G N 2.209 111.014 108.800 0.009 0.000 2.860 212 G HA2 0.302 4.261 3.960 -0.001 0.000 0.553 212 G HA3 0.302 4.261 3.960 -0.001 0.000 0.553 212 G C 0.237 175.141 174.900 0.006 0.000 1.439 212 G CA -0.086 45.019 45.100 0.008 0.000 0.879 212 G HN 2.044 nan 8.290 nan 0.000 0.545 213 G N -0.424 108.379 108.800 0.006 0.000 2.588 213 G HA2 0.520 4.479 3.960 -0.001 0.000 0.281 213 G HA3 0.520 4.479 3.960 -0.001 0.000 0.281 213 G C 0.162 175.054 174.900 -0.013 0.000 1.236 213 G CA -0.168 44.930 45.100 -0.004 0.000 0.969 213 G HN 0.853 nan 8.290 nan 0.000 0.504 214 N N -0.758 117.919 118.700 -0.038 0.000 2.508 214 N HA 0.108 4.847 4.740 -0.001 0.000 0.264 214 N C 1.060 176.522 175.510 -0.080 0.000 1.216 214 N CA -0.603 52.399 53.050 -0.080 0.000 0.943 214 N CB 1.531 39.951 38.487 -0.110 0.000 1.113 214 N HN 0.121 nan 8.380 nan 0.000 0.447 215 L N 0.587 121.714 121.223 -0.159 0.000 2.395 215 L HA 0.041 4.380 4.340 -0.001 0.000 0.218 215 L C 0.466 177.207 176.870 -0.215 0.000 1.130 215 L CA 1.170 55.909 54.840 -0.168 0.000 0.826 215 L CB -0.783 40.995 42.059 -0.468 0.000 0.941 215 L HN 0.673 nan 8.230 nan 0.000 0.451 216 D N -4.153 116.076 120.400 -0.284 0.000 2.692 216 D HA 0.367 5.006 4.640 -0.001 0.000 0.303 216 D C -0.893 175.289 176.300 -0.197 0.000 1.278 216 D CA -0.679 53.188 54.000 -0.221 0.000 0.852 216 D CB 0.965 41.565 40.800 -0.332 0.000 1.375 216 D HN -0.264 nan 8.370 nan 0.000 0.453 217 S N -0.855 114.749 115.700 -0.161 0.000 2.594 217 S HA 0.722 5.192 4.470 -0.001 0.000 0.296 217 S C -0.553 173.940 174.600 -0.179 0.000 1.124 217 S CA -0.905 57.198 58.200 -0.162 0.000 1.011 217 S CB 1.381 64.510 63.200 -0.118 0.000 1.016 217 S HN 0.680 nan 8.310 nan 0.000 0.485 218 K N 0.992 121.255 120.400 -0.228 0.000 2.412 218 K HA 0.846 5.165 4.320 -0.001 0.000 0.267 218 K C -0.484 175.920 176.600 -0.326 0.000 0.923 218 K CA -1.229 54.909 56.287 -0.248 0.000 0.747 218 K CB 0.697 33.048 32.500 -0.248 0.000 1.450 218 K HN 0.667 nan 8.250 nan 0.000 0.346 219 G N -0.536 108.044 108.800 -0.367 0.000 2.649 219 G HA2 0.556 4.515 3.960 -0.001 0.000 0.290 219 G HA3 0.556 4.515 3.960 -0.001 0.000 0.290 219 G C -2.070 172.551 174.900 -0.464 0.000 1.426 219 G CA -0.673 44.139 45.100 -0.481 0.000 0.794 219 G HN 0.286 nan 8.290 nan 0.000 0.483 220 Y N -0.459 119.537 120.300 -0.506 0.000 2.361 220 Y HA 0.725 5.274 4.550 -0.001 0.000 0.332 220 Y C 0.867 176.433 175.900 -0.557 0.000 1.101 220 Y CA -0.887 56.872 58.100 -0.567 0.000 1.137 220 Y CB 2.122 40.088 38.460 -0.822 0.000 1.207 220 Y HN 0.748 nan 8.280 nan 0.000 0.463 221 G N 1.871 110.727 108.800 0.093 0.000 2.612 221 G HA2 0.611 4.571 3.960 -0.001 0.000 0.298 221 G HA3 0.611 4.571 3.960 -0.001 0.000 0.298 221 G C -1.388 173.890 174.900 0.631 0.000 1.336 221 G CA -0.959 44.366 45.100 0.375 0.000 0.953 221 G HN 0.568 nan 8.290 nan 0.000 0.482 222 I N 1.598 122.487 120.570 0.530 0.000 2.452 222 I HA 0.376 4.546 4.170 -0.001 0.000 0.287 222 I C 0.876 177.085 176.117 0.153 0.000 1.079 222 I CA -0.131 61.347 61.300 0.297 0.000 1.387 222 I CB 1.262 39.361 38.000 0.165 0.000 1.404 222 I HN 0.505 nan 8.210 nan 0.000 0.522 223 A N 5.311 128.126 122.820 -0.009 0.000 2.312 223 A HA 0.853 5.172 4.320 -0.001 0.000 0.328 223 A C -0.033 177.411 177.584 -0.234 0.000 1.158 223 A CA -0.354 51.501 52.037 -0.304 0.000 0.821 223 A CB 1.041 19.685 19.000 -0.593 0.000 1.170 223 A HN 0.726 nan 8.150 nan 0.000 0.490 224 T N -0.321 114.069 114.554 -0.273 0.000 2.883 224 T HA 0.763 5.112 4.350 -0.001 0.000 0.301 224 T C -3.206 171.353 174.700 -0.234 0.000 1.158 224 T CA -1.837 60.139 62.100 -0.207 0.000 1.007 224 T CB 1.734 70.514 68.868 -0.146 0.000 1.186 224 T HN 0.451 nan 8.240 nan 0.000 0.499 225 P HA 0.163 nan 4.420 nan 0.000 0.269 225 P C -0.406 176.793 177.300 -0.169 0.000 1.215 225 P CA -0.427 62.554 63.100 -0.199 0.000 0.780 225 P CB 0.601 32.204 31.700 -0.162 0.000 0.898 226 K N 0.868 121.167 120.400 -0.169 0.000 2.511 226 K HA 0.115 4.434 4.320 -0.001 0.000 0.280 226 K C 1.377 177.921 176.600 -0.093 0.000 1.008 226 K CA 1.350 57.560 56.287 -0.127 0.000 1.050 226 K CB -0.609 31.821 32.500 -0.117 0.000 0.889 226 K HN 0.841 nan 8.250 nan 0.000 0.484 227 G N 2.003 110.759 108.800 -0.074 0.000 2.189 227 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.267 227 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.267 227 G C 0.210 175.076 174.900 -0.057 0.000 0.975 227 G CA 0.644 45.711 45.100 -0.056 0.000 0.644 227 G HN 0.662 nan 8.290 nan 0.000 0.537 228 S N 0.423 116.079 115.700 -0.074 0.000 2.558 228 S HA 0.354 4.823 4.470 -0.001 0.000 0.293 228 S C 1.982 176.547 174.600 -0.059 0.000 1.292 228 S CA 1.011 59.165 58.200 -0.075 0.000 1.063 228 S CB 0.688 63.828 63.200 -0.098 0.000 0.831 228 S HN 1.636 nan 8.310 nan 0.000 0.499 229 S N 4.561 120.230 115.700 -0.052 0.000 2.507 229 S HA -0.087 4.382 4.470 -0.001 0.000 0.235 229 S C 1.515 176.094 174.600 -0.035 0.000 0.988 229 S CA 0.630 58.808 58.200 -0.036 0.000 0.944 229 S CB -0.336 62.845 63.200 -0.031 0.000 0.762 229 S HN 0.692 nan 8.310 nan 0.000 0.526 230 L N 2.148 123.336 121.223 -0.059 0.000 2.341 230 L HA 0.369 4.708 4.340 -0.001 0.000 0.214 230 L C 2.247 179.099 176.870 -0.030 0.000 1.115 230 L CA 1.023 55.827 54.840 -0.061 0.000 0.820 230 L CB -1.210 40.766 42.059 -0.138 0.000 0.944 230 L HN 0.351 nan 8.230 nan 0.000 0.452 231 G N -0.146 108.633 108.800 -0.036 0.000 2.514 231 G HA2 -0.400 3.559 3.960 -0.001 0.000 0.217 231 G HA3 -0.400 3.559 3.960 -0.001 0.000 0.217 231 G C 1.570 176.475 174.900 0.008 0.000 1.198 231 G CA 0.904 45.992 45.100 -0.019 0.000 0.780 231 G HN 0.472 nan 8.290 nan 0.000 0.565 232 N N 1.444 120.149 118.700 0.008 0.000 2.069 232 N HA -0.130 4.609 4.740 -0.001 0.000 0.191 232 N C 2.573 178.101 175.510 0.030 0.000 1.031 232 N CA 1.708 54.769 53.050 0.018 0.000 0.852 232 N CB -0.388 38.107 38.487 0.014 0.000 1.018 232 N HN 0.254 nan 8.380 nan 0.000 0.423 233 A N 0.847 123.690 122.820 0.039 0.000 1.883 233 A HA -0.097 4.222 4.320 -0.001 0.000 0.217 233 A C 2.587 180.213 177.584 0.070 0.000 1.186 233 A CA 1.738 53.811 52.037 0.060 0.000 0.624 233 A CB -0.910 18.140 19.000 0.084 0.000 0.822 233 A HN 0.200 nan 8.150 nan 0.000 0.444 234 V N 0.697 120.656 119.914 0.075 0.000 2.407 234 V HA -0.248 3.871 4.120 -0.001 0.000 0.248 234 V C 2.395 178.527 176.094 0.063 0.000 1.055 234 V CA 2.282 64.631 62.300 0.082 0.000 1.049 234 V CB -1.143 30.724 31.823 0.073 0.000 0.662 234 V HN 0.750 nan 8.190 nan 0.000 0.455 235 N N 0.304 119.037 118.700 0.055 0.000 2.142 235 N HA -0.109 4.630 4.740 -0.001 0.000 0.186 235 N C 1.658 177.191 175.510 0.039 0.000 1.023 235 N CA 1.441 54.525 53.050 0.056 0.000 0.852 235 N CB -0.234 38.283 38.487 0.049 0.000 0.998 235 N HN 0.439 nan 8.380 nan 0.000 0.424 236 L N -0.422 120.817 121.223 0.026 0.000 2.141 236 L HA -0.007 4.332 4.340 -0.001 0.000 0.209 236 L C 2.381 179.239 176.870 -0.020 0.000 1.094 236 L CA 0.968 55.813 54.840 0.008 0.000 0.763 236 L CB -0.624 41.441 42.059 0.010 0.000 0.908 236 L HN 0.226 nan 8.230 nan 0.000 0.437 237 A N 0.023 122.834 122.820 -0.015 0.000 1.873 237 A HA -0.139 4.180 4.320 -0.001 0.000 0.215 237 A C 2.365 179.902 177.584 -0.079 0.000 1.186 237 A CA 1.621 53.614 52.037 -0.074 0.000 0.616 237 A CB -0.823 18.174 19.000 -0.004 0.000 0.823 237 A HN 0.146 nan 8.150 nan 0.000 0.442 238 V N 0.338 120.250 119.914 -0.003 0.000 2.282 238 V HA -0.301 3.818 4.120 -0.001 0.000 0.249 238 V C 2.609 178.719 176.094 0.026 0.000 1.057 238 V CA 2.147 64.470 62.300 0.038 0.000 1.032 238 V CB -0.794 31.100 31.823 0.119 0.000 0.645 238 V HN 0.576 nan 8.190 nan 0.000 0.447 239 L N -0.300 120.932 121.223 0.016 0.000 2.046 239 L HA -0.237 4.103 4.340 -0.001 0.000 0.208 239 L C 2.598 179.454 176.870 -0.024 0.000 1.077 239 L CA 2.141 56.985 54.840 0.007 0.000 0.747 239 L CB -0.673 41.389 42.059 0.006 0.000 0.896 239 L HN 0.350 nan 8.230 nan 0.000 0.432 240 K N 0.770 121.129 120.400 -0.068 0.000 2.026 240 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 240 K C 2.177 178.711 176.600 -0.110 0.000 1.048 240 K CA 1.293 57.515 56.287 -0.108 0.000 0.929 240 K CB -0.095 32.285 32.500 -0.200 0.000 0.713 240 K HN 0.211 nan 8.250 nan 0.000 0.439 241 L N 1.129 122.274 121.223 -0.131 0.000 2.083 241 L HA -0.215 4.124 4.340 -0.001 0.000 0.209 241 L C 2.449 179.317 176.870 -0.005 0.000 1.083 241 L CA 1.314 56.109 54.840 -0.075 0.000 0.752 241 L CB -0.614 41.409 42.059 -0.060 0.000 0.899 241 L HN 0.350 nan 8.230 nan 0.000 0.433 242 N N 0.406 119.117 118.700 0.017 0.000 2.106 242 N HA -0.196 4.543 4.740 -0.001 0.000 0.188 242 N C 1.732 177.257 175.510 0.024 0.000 1.029 242 N CA 1.470 54.546 53.050 0.044 0.000 0.848 242 N CB 0.022 38.544 38.487 0.058 0.000 1.007 242 N HN 0.271 nan 8.380 nan 0.000 0.423 243 E N -0.354 119.850 120.200 0.007 0.000 2.265 243 E HA -0.126 4.223 4.350 -0.001 0.000 0.196 243 E C 1.387 177.990 176.600 0.004 0.000 0.996 243 E CA 0.653 57.055 56.400 0.003 0.000 0.832 243 E CB -0.013 29.684 29.700 -0.005 0.000 0.756 243 E HN 0.573 nan 8.360 nan 0.000 0.491 244 Q N -0.811 118.989 119.800 0.001 0.000 2.403 244 Q HA 0.074 4.413 4.340 -0.001 0.000 0.203 244 Q C 1.002 177.015 176.000 0.021 0.000 0.932 244 Q CA 0.404 56.212 55.803 0.009 0.000 0.945 244 Q CB 0.858 29.600 28.738 0.005 0.000 1.045 244 Q HN 0.373 nan 8.270 nan 0.000 0.511 245 G N 1.339 110.155 108.800 0.027 0.000 2.148 245 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.254 245 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.254 245 G C 0.537 175.468 174.900 0.051 0.000 0.981 245 G CA 0.497 45.620 45.100 0.039 0.000 0.670 245 G HN 0.439 nan 8.290 nan 0.000 0.528 246 L N -0.155 121.097 121.223 0.048 0.000 2.156 246 L HA 0.222 4.562 4.340 -0.001 0.000 0.208 246 L C 2.798 179.713 176.870 0.075 0.000 1.095 246 L CA 1.585 56.457 54.840 0.053 0.000 0.770 246 L CB -0.170 41.914 42.059 0.041 0.000 0.914 246 L HN 0.404 nan 8.230 nan 0.000 0.439 247 L N -0.665 120.614 121.223 0.094 0.000 2.093 247 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 247 L C 2.143 179.135 176.870 0.203 0.000 1.085 247 L CA 1.047 55.987 54.840 0.168 0.000 0.755 247 L CB -0.765 41.417 42.059 0.205 0.000 0.904 247 L HN 0.308 nan 8.230 nan 0.000 0.435 248 D N 0.168 120.649 120.400 0.134 0.000 2.117 248 D HA -0.182 4.457 4.640 -0.001 0.000 0.198 248 D C 2.116 178.501 176.300 0.142 0.000 0.982 248 D CA 1.095 55.166 54.000 0.118 0.000 0.828 248 D CB 0.055 40.900 40.800 0.075 0.000 0.967 248 D HN 0.237 nan 8.370 nan 0.000 0.464 249 K N 0.575 121.050 120.400 0.124 0.000 2.026 249 K HA -0.067 4.252 4.320 -0.001 0.000 0.208 249 K C 2.358 179.059 176.600 0.170 0.000 1.048 249 K CA 0.559 56.918 56.287 0.119 0.000 0.929 249 K CB -0.103 32.447 32.500 0.082 0.000 0.713 249 K HN 0.069 nan 8.250 nan 0.000 0.439 250 L N 0.809 122.157 121.223 0.208 0.000 2.083 250 L HA -0.212 4.127 4.340 -0.001 0.000 0.209 250 L C 2.626 179.851 176.870 0.592 0.000 1.083 250 L CA 1.360 56.395 54.840 0.324 0.000 0.752 250 L CB -0.336 41.790 42.059 0.111 0.000 0.899 250 L HN 0.245 nan 8.230 nan 0.000 0.433 251 K N 0.013 120.716 120.400 0.506 0.000 2.057 251 K HA -0.168 4.151 4.320 -0.001 0.000 0.206 251 K C 1.910 178.738 176.600 0.380 0.000 1.050 251 K CA 1.298 57.787 56.287 0.336 0.000 0.935 251 K CB 0.067 32.514 32.500 -0.088 0.000 0.715 251 K HN 0.284 nan 8.250 nan 0.000 0.439 252 N N 1.300 120.187 118.700 0.312 0.000 2.166 252 N HA -0.191 4.549 4.740 -0.001 0.000 0.186 252 N C 1.612 177.273 175.510 0.251 0.000 1.019 252 N CA 1.088 54.339 53.050 0.335 0.000 0.856 252 N CB -0.130 38.500 38.487 0.239 0.000 0.993 252 N HN 0.287 nan 8.380 nan 0.000 0.426 253 K N -0.159 120.341 120.400 0.167 0.000 2.032 253 K HA -0.137 4.182 4.320 -0.001 0.000 0.209 253 K C 1.269 177.754 176.600 -0.192 0.000 1.048 253 K CA 1.311 57.550 56.287 -0.079 0.000 0.927 253 K CB -0.109 32.257 32.500 -0.223 0.000 0.712 253 K HN 0.194 nan 8.250 nan 0.000 0.441 254 W N -1.312 120.150 121.300 0.271 0.000 3.211 254 W HA 0.126 4.785 4.660 -0.002 0.000 0.292 254 W C 1.674 178.224 176.519 0.052 0.000 1.268 254 W CA -0.805 56.632 57.345 0.154 0.000 1.702 254 W CB 0.200 29.734 29.460 0.124 0.000 1.092 254 W HN 0.184 nan 8.180 nan 0.000 0.643 255 W N -2.263 119.040 121.300 0.004 0.000 2.922 255 W HA 0.010 4.669 4.660 -0.002 0.000 0.260 255 W C 1.171 177.398 176.519 -0.487 0.000 1.088 255 W CA 0.726 57.872 57.345 -0.332 0.000 1.694 255 W CB -0.378 28.567 29.460 -0.858 0.000 1.064 255 W HN -0.117 nan 8.180 nan 0.000 0.611 256 Y N -0.193 120.319 120.300 0.354 0.000 2.638 256 Y HA 0.070 4.619 4.550 -0.002 0.000 0.275 256 Y C 1.908 177.874 175.900 0.111 0.000 1.122 256 Y CA -0.096 58.122 58.100 0.197 0.000 1.266 256 Y CB -1.026 37.536 38.460 0.171 0.000 1.317 256 Y HN -0.275 nan 8.280 nan 0.000 0.501 257 D N 0.955 121.488 120.400 0.221 0.000 2.157 257 D HA -0.195 4.444 4.640 -0.001 0.000 0.191 257 D C 1.343 177.680 176.300 0.063 0.000 1.004 257 D CA 1.752 55.817 54.000 0.108 0.000 0.854 257 D CB -0.028 40.794 40.800 0.037 0.000 0.936 257 D HN 0.053 nan 8.370 nan 0.000 0.446 258 K N 0.487 120.911 120.400 0.041 0.000 2.699 258 K HA 0.303 4.622 4.320 -0.001 0.000 0.210 258 K C -0.021 176.604 176.600 0.041 0.000 1.076 258 K CA -0.293 56.008 56.287 0.022 0.000 1.109 258 K CB 0.540 33.028 32.500 -0.019 0.000 0.862 258 K HN 0.001 nan 8.250 nan 0.000 0.470 259 G N 0.520 109.366 108.800 0.076 0.000 2.559 259 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.235 259 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.235 259 G C -0.051 174.871 174.900 0.036 0.000 1.266 259 G CA -0.275 44.865 45.100 0.065 0.000 0.847 259 G HN 0.524 nan 8.290 nan 0.000 0.583 260 E N 0.037 120.241 120.200 0.007 0.000 2.481 260 E HA 0.073 4.422 4.350 -0.001 0.000 0.198 260 E C 0.482 177.087 176.600 0.009 0.000 1.027 260 E CA -0.101 56.301 56.400 0.004 0.000 0.900 260 E CB 0.526 30.218 29.700 -0.014 0.000 0.993 260 E HN 0.351 nan 8.360 nan 0.000 0.482 261 c N 1.262 119.874 118.600 0.020 0.000 2.638 261 c HA 0.538 5.107 4.570 -0.001 0.000 0.282 261 c C 0.971 175.081 174.090 0.034 0.000 1.473 261 c CA -0.270 56.074 56.329 0.024 0.000 1.781 261 c CB -0.913 41.611 42.510 0.023 0.000 2.780 261 c HN 0.553 nan 8.230 nan 0.000 0.531 262 G N 1.240 110.061 108.800 0.036 0.000 2.712 262 G HA2 0.064 4.023 3.960 -0.001 0.000 0.683 262 G HA3 0.064 4.023 3.960 -0.001 0.000 0.683 262 G C -0.537 174.391 174.900 0.046 0.000 1.320 262 G CA -0.335 44.786 45.100 0.035 0.000 0.847 262 G HN 0.400 nan 8.290 nan 0.000 0.553 263 S N 0.000 115.721 115.700 0.035 0.000 2.498 263 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 263 S CA 0.000 58.220 58.200 0.034 0.000 1.107 263 S CB 0.000 63.218 63.200 0.031 0.000 0.593 263 S HN 0.000 nan 8.310 nan 0.000 0.517