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 3ik6_1_H 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 VNLAVLKLSE 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.621 176.600 0.035 0.000 0.988 4 K CA 0.000 56.297 56.287 0.017 0.000 0.838 4 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 5 T N 2.898 117.473 114.554 0.035 0.000 2.779 5 T HA 0.140 4.490 4.350 -0.000 0.000 0.296 5 T C 0.066 174.789 174.700 0.039 0.000 0.938 5 T CA -0.363 61.774 62.100 0.061 0.000 1.119 5 T CB 0.700 69.594 68.868 0.043 0.000 0.891 5 T HN 0.263 nan 8.240 nan 0.000 0.526 6 V N 5.169 125.114 119.914 0.052 0.000 2.521 6 V HA 0.069 4.189 4.120 -0.000 0.000 0.286 6 V C 0.549 176.664 176.094 0.035 0.000 1.034 6 V CA -0.380 61.886 62.300 -0.058 0.000 1.045 6 V CB 0.949 32.570 31.823 -0.337 0.000 0.974 6 V HN 0.642 nan 8.190 nan 0.000 0.480 7 V N 6.942 126.850 119.914 -0.011 0.000 2.389 7 V HA 0.181 4.301 4.120 -0.000 0.000 0.264 7 V C 0.162 176.260 176.094 0.008 0.000 1.049 7 V CA -0.204 62.106 62.300 0.017 0.000 0.932 7 V CB 1.356 33.177 31.823 -0.004 0.000 1.011 7 V HN 0.614 nan 8.190 nan 0.000 0.475 8 V N 4.643 124.591 119.914 0.056 0.000 2.383 8 V HA 0.307 4.427 4.120 -0.000 0.000 0.275 8 V C 0.511 176.600 176.094 -0.009 0.000 1.036 8 V CA -0.183 62.134 62.300 0.027 0.000 0.889 8 V CB 1.633 33.505 31.823 0.082 0.000 0.985 8 V HN 0.887 nan 8.190 nan 0.000 0.459 9 T N 3.980 118.510 114.554 -0.041 0.000 2.837 9 T HA 0.596 4.946 4.350 -0.000 0.000 0.285 9 T C -0.198 174.450 174.700 -0.086 0.000 0.984 9 T CA 0.110 62.173 62.100 -0.061 0.000 1.049 9 T CB 1.197 70.029 68.868 -0.059 0.000 0.947 9 T HN 0.925 nan 8.240 nan 0.000 0.472 10 T N 3.472 117.953 114.554 -0.121 0.000 2.671 10 T HA 0.690 5.039 4.350 -0.000 0.000 0.300 10 T C -1.788 172.794 174.700 -0.197 0.000 1.238 10 T CA -0.626 61.380 62.100 -0.155 0.000 1.020 10 T CB 1.149 69.919 68.868 -0.164 0.000 1.503 10 T HN 0.670 nan 8.240 nan 0.000 0.497 11 I N 1.254 121.691 120.570 -0.220 0.000 2.802 11 I HA 0.532 4.702 4.170 -0.000 0.000 0.298 11 I C -1.219 174.791 176.117 -0.179 0.000 1.176 11 I CA -1.258 59.897 61.300 -0.242 0.000 1.025 11 I CB 1.778 39.530 38.000 -0.413 0.000 1.243 11 I HN 0.569 nan 8.210 nan 0.000 0.424 12 L N 5.750 126.895 121.223 -0.130 0.000 2.407 12 L HA 0.328 4.668 4.340 -0.000 0.000 0.282 12 L C -0.680 176.177 176.870 -0.022 0.000 1.110 12 L CA 0.335 55.137 54.840 -0.063 0.000 0.863 12 L CB -0.040 42.008 42.059 -0.018 0.000 1.207 12 L HN 0.486 nan 8.230 nan 0.000 0.454 13 E N 2.095 122.296 120.200 0.002 0.000 2.313 13 E HA 0.250 4.600 4.350 -0.000 0.000 0.280 13 E C -1.157 175.460 176.600 0.028 0.000 0.898 13 E CA -0.312 56.133 56.400 0.074 0.000 0.803 13 E CB 1.461 31.256 29.700 0.157 0.000 1.286 13 E HN 0.383 nan 8.360 nan 0.000 0.401 14 S N 5.511 121.164 115.700 -0.078 0.000 2.564 14 S HA 0.285 4.755 4.470 -0.000 0.000 0.278 14 S C -1.925 172.210 174.600 -0.774 0.000 1.333 14 S CA -0.816 57.162 58.200 -0.369 0.000 1.048 14 S CB 0.903 63.959 63.200 -0.240 0.000 0.900 14 S HN 0.486 nan 8.310 nan 0.000 0.505 15 P HA 0.236 nan 4.420 nan 0.000 0.257 15 P C -0.239 176.554 177.300 -0.844 0.000 1.737 15 P CA -0.150 62.310 63.100 -1.068 0.000 1.130 15 P CB -0.083 30.852 31.700 -1.276 0.000 1.572 16 Y N -0.075 119.979 120.300 -0.409 0.000 2.176 16 Y HA 0.030 4.580 4.550 -0.000 0.000 0.291 16 Y C 1.415 177.144 175.900 -0.285 0.000 1.122 16 Y CA 1.052 59.011 58.100 -0.236 0.000 1.128 16 Y CB -0.057 38.339 38.460 -0.107 0.000 1.005 16 Y HN -0.218 nan 8.280 nan 0.000 0.509 17 V N 1.115 120.972 119.914 -0.095 0.000 2.668 17 V HA 0.399 4.519 4.120 -0.000 0.000 0.304 17 V C -0.694 175.344 176.094 -0.093 0.000 1.071 17 V CA -0.962 61.257 62.300 -0.135 0.000 0.894 17 V CB 1.958 33.689 31.823 -0.153 0.000 1.008 17 V HN 0.075 nan 8.190 nan 0.000 0.425 18 M N 4.238 123.815 119.600 -0.039 0.000 2.433 18 M HA 0.565 5.045 4.480 -0.000 0.000 0.290 18 M C -0.861 175.519 176.300 0.133 0.000 1.173 18 M CA -0.700 54.614 55.300 0.024 0.000 0.905 18 M CB 2.516 35.091 32.600 -0.043 0.000 1.692 18 M HN 0.602 nan 8.290 nan 0.000 0.462 19 M N 2.821 122.501 119.600 0.133 0.000 2.217 19 M HA 0.217 4.697 4.480 -0.000 0.000 0.352 19 M C -0.409 175.874 176.300 -0.029 0.000 1.376 19 M CA 0.531 55.861 55.300 0.050 0.000 1.107 19 M CB 0.304 32.932 32.600 0.046 0.000 1.723 19 M HN 0.375 nan 8.290 nan 0.000 0.461 20 K N 3.777 124.084 120.400 -0.155 0.000 2.436 20 K HA 0.031 4.351 4.320 -0.000 0.000 0.275 20 K C -0.173 176.381 176.600 -0.076 0.000 0.999 20 K CA -0.066 56.062 56.287 -0.266 0.000 0.980 20 K CB 0.367 32.359 32.500 -0.847 0.000 0.919 20 K HN 0.549 nan 8.250 nan 0.000 0.484 21 K N 2.521 122.927 120.400 0.010 0.000 2.473 21 K HA -0.196 4.124 4.320 -0.000 0.000 0.277 21 K C -0.479 176.278 176.600 0.262 0.000 1.052 21 K CA 0.923 57.275 56.287 0.107 0.000 1.114 21 K CB -0.239 32.312 32.500 0.085 0.000 0.869 21 K HN 0.673 nan 8.250 nan 0.000 0.481 22 N N 2.366 121.167 118.700 0.168 0.000 2.782 22 N HA -0.197 4.543 4.740 -0.000 0.000 0.251 22 N C -0.737 174.810 175.510 0.062 0.000 1.101 22 N CA 0.564 53.677 53.050 0.104 0.000 0.764 22 N CB -0.913 37.602 38.487 0.046 0.000 1.122 22 N HN 0.615 nan 8.380 nan 0.000 0.561 23 H N -0.687 118.355 119.070 -0.046 0.000 2.594 23 H HA 0.204 4.760 4.556 -0.000 0.000 0.279 23 H C 1.136 176.406 175.328 -0.097 0.000 1.042 23 H CA -0.002 56.000 56.048 -0.076 0.000 1.177 23 H CB 0.469 30.168 29.762 -0.104 0.000 1.524 23 H HN 0.229 nan 8.280 nan 0.000 0.537 24 E N 0.507 120.721 120.200 0.023 0.000 2.171 24 E HA -0.163 4.187 4.350 -0.000 0.000 0.197 24 E C 1.345 177.930 176.600 -0.025 0.000 0.997 24 E CA 1.402 57.797 56.400 -0.008 0.000 0.810 24 E CB -0.025 29.678 29.700 0.005 0.000 0.738 24 E HN 0.518 nan 8.360 nan 0.000 0.467 25 M N -0.530 119.049 119.600 -0.035 0.000 2.465 25 M HA 0.225 4.705 4.480 -0.000 0.000 0.249 25 M C 1.048 177.319 176.300 -0.049 0.000 1.130 25 M CA 0.003 55.280 55.300 -0.038 0.000 1.067 25 M CB -0.133 32.443 32.600 -0.040 0.000 1.394 25 M HN 0.051 nan 8.290 nan 0.000 0.483 26 L N 1.422 122.607 121.223 -0.065 0.000 2.475 26 L HA 0.094 4.434 4.340 -0.000 0.000 0.212 26 L C 0.366 177.207 176.870 -0.048 0.000 1.204 26 L CA 0.258 55.058 54.840 -0.067 0.000 0.843 26 L CB 0.608 42.617 42.059 -0.083 0.000 1.360 26 L HN 0.145 nan 8.230 nan 0.000 0.527 27 E N -0.318 119.859 120.200 -0.037 0.000 2.199 27 E HA 0.432 4.782 4.350 -0.000 0.000 0.269 27 E C 0.068 176.656 176.600 -0.020 0.000 0.899 27 E CA 0.006 56.391 56.400 -0.025 0.000 0.772 27 E CB 1.537 31.225 29.700 -0.020 0.000 1.155 27 E HN 0.836 nan 8.360 nan 0.000 0.408 28 G N 3.600 112.398 108.800 -0.004 0.000 2.582 28 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.288 28 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.288 28 G C 0.698 175.623 174.900 0.042 0.000 1.247 28 G CA 0.423 45.535 45.100 0.019 0.000 0.972 28 G HN 0.621 nan 8.290 nan 0.000 0.557 29 N N 0.781 119.508 118.700 0.045 0.000 2.244 29 N HA -0.060 4.680 4.740 -0.000 0.000 0.183 29 N C 1.992 177.558 175.510 0.093 0.000 1.016 29 N CA 1.295 54.412 53.050 0.111 0.000 0.866 29 N CB -0.375 38.123 38.487 0.018 0.000 0.980 29 N HN 0.637 nan 8.380 nan 0.000 0.430 30 E N 1.612 121.831 120.200 0.032 0.000 2.219 30 E HA -0.177 4.173 4.350 -0.000 0.000 0.198 30 E C 1.540 178.130 176.600 -0.016 0.000 0.998 30 E CA 0.745 57.165 56.400 0.033 0.000 0.818 30 E CB 0.050 29.781 29.700 0.051 0.000 0.741 30 E HN 0.356 nan 8.360 nan 0.000 0.477 31 R N -0.903 119.519 120.500 -0.131 0.000 2.117 31 R HA -0.150 4.190 4.340 -0.000 0.000 0.243 31 R C 0.431 176.461 176.300 -0.450 0.000 1.143 31 R CA 1.187 57.084 56.100 -0.338 0.000 0.968 31 R CB -0.169 29.720 30.300 -0.684 0.000 0.863 31 R HN 0.117 nan 8.270 nan 0.000 0.444 32 Y N 0.278 120.564 120.300 -0.024 0.000 2.457 32 Y HA 0.261 4.811 4.550 -0.000 0.000 0.333 32 Y C 0.268 176.130 175.900 -0.064 0.000 1.119 32 Y CA -1.233 56.837 58.100 -0.051 0.000 1.143 32 Y CB 1.157 39.597 38.460 -0.033 0.000 1.230 32 Y HN 0.033 nan 8.280 nan 0.000 0.469 33 E N 0.297 120.537 120.200 0.067 0.000 2.416 33 E HA 0.863 5.213 4.350 -0.000 0.000 0.273 33 E C -0.650 175.749 176.600 -0.335 0.000 0.935 33 E CA -1.239 55.145 56.400 -0.027 0.000 0.784 33 E CB 2.710 32.471 29.700 0.101 0.000 1.301 33 E HN 0.857 nan 8.360 nan 0.000 0.454 34 G N -0.088 108.230 108.800 -0.803 0.000 2.369 34 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.307 34 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.307 34 G C -0.632 173.483 174.900 -1.309 0.000 1.327 34 G CA -0.307 43.863 45.100 -1.550 0.000 0.963 34 G HN 0.608 nan 8.290 nan 0.000 0.590 35 Y N -0.027 119.481 120.300 -1.320 0.000 2.128 35 Y HA -0.137 4.413 4.550 -0.000 0.000 0.284 35 Y C 2.992 178.781 175.900 -0.186 0.000 1.154 35 Y CA 3.158 60.953 58.100 -0.507 0.000 1.149 35 Y CB -0.422 37.989 38.460 -0.082 0.000 0.976 35 Y HN 0.546 nan 8.280 nan 0.000 0.505 36 C N -1.026 118.330 119.300 0.094 0.000 2.448 36 C HA -0.058 4.402 4.460 -0.000 0.000 0.280 36 C C 2.744 177.668 174.990 -0.109 0.000 1.398 36 C CA 0.726 59.754 59.018 0.017 0.000 1.774 36 C CB -1.143 26.644 27.740 0.079 0.000 1.888 36 C HN 0.499 nan 8.230 nan 0.000 0.519 37 V N 1.356 121.194 119.914 -0.127 0.000 2.307 37 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 37 V C 2.116 178.186 176.094 -0.040 0.000 1.045 37 V CA 2.162 64.427 62.300 -0.058 0.000 1.024 37 V CB -0.670 31.138 31.823 -0.026 0.000 0.651 37 V HN 0.433 nan 8.190 nan 0.000 0.449 38 D N 0.023 120.387 120.400 -0.058 0.000 2.144 38 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 38 D C 1.946 178.169 176.300 -0.128 0.000 0.984 38 D CA 1.095 55.080 54.000 -0.026 0.000 0.834 38 D CB -0.298 40.545 40.800 0.071 0.000 0.955 38 D HN 0.336 nan 8.370 nan 0.000 0.465 39 L N 0.869 121.946 121.223 -0.243 0.000 2.056 39 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 39 L C 2.100 178.828 176.870 -0.236 0.000 1.078 39 L CA 1.633 56.299 54.840 -0.290 0.000 0.749 39 L CB -0.786 41.026 42.059 -0.413 0.000 0.901 39 L HN -0.026 nan 8.230 nan 0.000 0.433 40 A N -0.554 122.127 122.820 -0.231 0.000 1.933 40 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 40 A C 2.449 179.781 177.584 -0.419 0.000 1.175 40 A CA 1.700 53.536 52.037 -0.334 0.000 0.628 40 A CB -1.090 17.710 19.000 -0.334 0.000 0.814 40 A HN 0.569 nan 8.150 nan 0.000 0.444 41 A N -0.365 122.340 122.820 -0.191 0.000 1.858 41 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 41 A C 2.009 179.533 177.584 -0.100 0.000 1.190 41 A CA 1.736 53.737 52.037 -0.060 0.000 0.617 41 A CB -0.495 18.535 19.000 0.049 0.000 0.827 41 A HN 0.446 nan 8.150 nan 0.000 0.443 42 E N -0.135 120.019 120.200 -0.076 0.000 2.051 42 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 42 E C 2.107 178.711 176.600 0.005 0.000 0.991 42 E CA 1.032 57.435 56.400 0.006 0.000 0.799 42 E CB -0.396 29.303 29.700 -0.001 0.000 0.748 42 E HN 0.538 nan 8.360 nan 0.000 0.449 43 I N 1.083 121.580 120.570 -0.123 0.000 2.163 43 I HA -0.257 3.913 4.170 -0.000 0.000 0.243 43 I C 2.439 178.379 176.117 -0.294 0.000 1.085 43 I CA 1.274 62.492 61.300 -0.136 0.000 1.347 43 I CB -1.477 36.446 38.000 -0.128 0.000 1.044 43 I HN -0.035 nan 8.210 nan 0.000 0.408 44 A N 0.546 123.020 122.820 -0.575 0.000 1.902 44 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 44 A C 2.465 179.704 177.584 -0.575 0.000 1.181 44 A CA 1.900 53.275 52.037 -1.104 0.000 0.623 44 A CB -0.557 17.902 19.000 -0.902 0.000 0.818 44 A HN 0.405 nan 8.150 nan 0.000 0.443 45 K N -1.018 119.209 120.400 -0.289 0.000 2.009 45 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 45 K C 1.980 178.468 176.600 -0.188 0.000 1.049 45 K CA 1.745 57.916 56.287 -0.194 0.000 0.929 45 K CB -0.373 32.037 32.500 -0.150 0.000 0.714 45 K HN 0.667 nan 8.250 nan 0.000 0.440 46 H N -0.905 118.081 119.070 -0.141 0.000 2.457 46 H HA -0.057 4.499 4.556 -0.000 0.000 0.294 46 H C 1.944 177.238 175.328 -0.057 0.000 1.064 46 H CA 1.343 57.344 56.048 -0.079 0.000 1.330 46 H CB 0.152 29.881 29.762 -0.056 0.000 1.395 46 H HN 0.357 nan 8.280 nan 0.000 0.541 47 C N -0.326 118.984 119.300 0.016 0.000 2.780 47 C HA 0.260 4.720 4.460 -0.000 0.000 0.267 47 C C 1.487 176.524 174.990 0.080 0.000 1.266 47 C CA 0.478 59.550 59.018 0.090 0.000 1.709 47 C CB -0.382 27.510 27.740 0.254 0.000 1.975 47 C HN 0.758 nan 8.230 nan 0.000 0.582 48 G N 2.053 110.811 108.800 -0.070 0.000 2.353 48 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.294 48 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.294 48 G C -0.445 174.510 174.900 0.093 0.000 1.077 48 G CA 0.504 45.589 45.100 -0.025 0.000 1.098 48 G HN 0.783 nan 8.290 nan 0.000 0.511 49 F N -1.923 118.062 119.950 0.059 0.000 2.613 49 F HA 0.871 5.397 4.527 -0.000 0.000 0.314 49 F C -0.184 175.701 175.800 0.141 0.000 1.075 49 F CA -2.309 55.737 58.000 0.077 0.000 0.945 49 F CB 1.221 40.259 39.000 0.063 0.000 1.310 49 F HN 0.057 nan 8.300 nan 0.000 0.467 50 K N 1.264 121.913 120.400 0.415 0.000 2.118 50 K HA 0.497 4.816 4.320 -0.000 0.000 0.267 50 K C -1.582 175.321 176.600 0.505 0.000 0.991 50 K CA -0.705 55.770 56.287 0.313 0.000 0.916 50 K CB 1.543 34.122 32.500 0.130 0.000 1.041 50 K HN 0.808 nan 8.250 nan 0.000 0.455 51 Y N -1.306 119.126 120.300 0.219 0.000 2.625 51 Y HA 0.527 5.077 4.550 -0.000 0.000 0.338 51 Y C -1.297 174.669 175.900 0.110 0.000 1.123 51 Y CA -1.464 56.760 58.100 0.206 0.000 1.046 51 Y CB 1.286 39.943 38.460 0.327 0.000 1.299 51 Y HN 0.408 nan 8.280 nan 0.000 0.464 52 K N 2.854 123.350 120.400 0.160 0.000 2.507 52 K HA 0.574 4.894 4.320 -0.000 0.000 0.252 52 K C -1.889 174.807 176.600 0.159 0.000 0.943 52 K CA -0.594 55.734 56.287 0.068 0.000 0.808 52 K CB 1.303 33.828 32.500 0.042 0.000 1.142 52 K HN 0.903 nan 8.250 nan 0.000 0.426 53 L N 3.857 125.179 121.223 0.165 0.000 2.367 53 L HA 0.311 4.651 4.340 -0.000 0.000 0.275 53 L C 0.177 177.077 176.870 0.050 0.000 1.129 53 L CA -0.205 54.706 54.840 0.118 0.000 0.839 53 L CB 1.110 43.233 42.059 0.107 0.000 1.133 53 L HN 0.812 nan 8.230 nan 0.000 0.453 54 T N 0.513 115.057 114.554 -0.018 0.000 2.912 54 T HA 0.556 4.906 4.350 -0.000 0.000 0.299 54 T C -0.453 174.188 174.700 -0.098 0.000 1.052 54 T CA -0.865 61.220 62.100 -0.026 0.000 0.996 54 T CB 1.776 70.645 68.868 0.002 0.000 1.070 54 T HN 0.137 nan 8.240 nan 0.000 0.465 55 I N 3.246 123.759 120.570 -0.095 0.000 2.371 55 I HA 0.214 4.384 4.170 -0.000 0.000 0.290 55 I C 1.095 177.170 176.117 -0.071 0.000 1.028 55 I CA -1.136 60.094 61.300 -0.117 0.000 1.345 55 I CB 1.012 38.960 38.000 -0.086 0.000 1.407 55 I HN 0.704 nan 8.210 nan 0.000 0.501 56 V N 7.868 127.728 119.914 -0.090 0.000 2.625 56 V HA -0.001 4.119 4.120 -0.000 0.000 0.305 56 V C 1.629 177.698 176.094 -0.042 0.000 1.055 56 V CA 1.009 63.270 62.300 -0.066 0.000 1.209 56 V CB 0.918 32.685 31.823 -0.093 0.000 0.877 56 V HN 1.035 nan 8.190 nan 0.000 0.489 57 G N 5.022 113.812 108.800 -0.017 0.000 2.446 57 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 57 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 57 G C 0.876 175.774 174.900 -0.003 0.000 1.168 57 G CA 0.932 46.029 45.100 -0.004 0.000 0.771 57 G HN 1.024 nan 8.290 nan 0.000 0.551 58 D N -0.550 119.850 120.400 0.000 0.000 2.340 58 D HA 0.229 4.869 4.640 -0.000 0.000 0.220 58 D C 1.642 177.940 176.300 -0.003 0.000 1.039 58 D CA 0.398 54.402 54.000 0.007 0.000 0.866 58 D CB -0.710 40.104 40.800 0.023 0.000 0.913 58 D HN 0.487 nan 8.370 nan 0.000 0.523 59 G N 0.343 109.124 108.800 -0.031 0.000 2.283 59 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.280 59 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.280 59 G C -0.027 174.827 174.900 -0.076 0.000 1.029 59 G CA 0.542 45.605 45.100 -0.061 0.000 0.840 59 G HN 0.499 nan 8.290 nan 0.000 0.505 60 K N -1.898 118.461 120.400 -0.069 0.000 2.281 60 K HA 0.596 4.916 4.320 -0.000 0.000 0.242 60 K C 0.541 177.090 176.600 -0.085 0.000 0.971 60 K CA -1.107 55.170 56.287 -0.016 0.000 0.834 60 K CB 1.261 33.806 32.500 0.074 0.000 1.181 60 K HN -0.000 nan 8.250 nan 0.000 0.435 61 Y N 0.429 120.764 120.300 0.058 0.000 2.201 61 Y HA 0.112 4.662 4.550 -0.000 0.000 0.292 61 Y C 1.094 177.049 175.900 0.091 0.000 1.119 61 Y CA 1.045 59.177 58.100 0.053 0.000 1.127 61 Y CB 0.587 39.077 38.460 0.050 0.000 1.019 61 Y HN 0.787 nan 8.280 nan 0.000 0.514 62 G N -0.663 108.317 108.800 0.301 0.000 2.380 62 G HA2 0.482 4.442 3.960 -0.000 0.000 0.250 62 G HA3 0.482 4.442 3.960 -0.000 0.000 0.250 62 G C -1.719 173.420 174.900 0.398 0.000 1.578 62 G CA -0.485 44.805 45.100 0.317 0.000 0.974 62 G HN 0.447 nan 8.290 nan 0.000 0.680 63 A N 2.024 125.064 122.820 0.366 0.000 2.594 63 A HA 0.946 5.266 4.320 -0.000 0.000 0.291 63 A C -0.386 177.113 177.584 -0.142 0.000 1.105 63 A CA -0.817 51.323 52.037 0.171 0.000 0.694 63 A CB 1.803 20.844 19.000 0.068 0.000 1.291 63 A HN 1.145 nan 8.150 nan 0.000 0.410 64 R N 1.213 121.334 120.500 -0.631 0.000 2.255 64 R HA 0.274 4.614 4.340 -0.000 0.000 0.326 64 R C -0.857 175.202 176.300 -0.402 0.000 0.986 64 R CA -0.496 55.080 56.100 -0.873 0.000 0.847 64 R CB 0.727 30.155 30.300 -1.454 0.000 1.111 64 R HN 0.822 nan 8.270 nan 0.000 0.452 65 D N 3.702 123.950 120.400 -0.254 0.000 2.472 65 D HA -0.048 4.591 4.640 -0.000 0.000 0.248 65 D C 0.711 176.923 176.300 -0.146 0.000 1.174 65 D CA 0.362 54.276 54.000 -0.144 0.000 0.883 65 D CB 1.403 42.152 40.800 -0.084 0.000 1.149 65 D HN 0.707 nan 8.370 nan 0.000 0.488 66 A N 3.818 126.572 122.820 -0.109 0.000 1.933 66 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 66 A C 1.963 179.508 177.584 -0.064 0.000 1.175 66 A CA 2.401 54.385 52.037 -0.088 0.000 0.628 66 A CB -0.765 18.201 19.000 -0.057 0.000 0.814 66 A HN 0.748 nan 8.150 nan 0.000 0.444 67 D N -1.012 119.357 120.400 -0.051 0.000 2.107 67 D HA -0.075 4.565 4.640 -0.000 0.000 0.204 67 D C 2.160 178.438 176.300 -0.038 0.000 0.978 67 D CA 2.309 56.287 54.000 -0.036 0.000 0.852 67 D CB -1.306 39.478 40.800 -0.026 0.000 1.008 67 D HN 0.633 nan 8.370 nan 0.000 0.458 68 T N -3.587 110.942 114.554 -0.042 0.000 3.055 68 T HA 0.051 4.401 4.350 -0.000 0.000 0.265 68 T C 1.201 175.878 174.700 -0.038 0.000 1.111 68 T CA 1.336 63.415 62.100 -0.034 0.000 1.118 68 T CB 0.101 68.950 68.868 -0.032 0.000 0.909 68 T HN 0.295 nan 8.240 nan 0.000 0.501 69 K N 0.143 120.499 120.400 -0.073 0.000 3.407 69 K HA -0.107 4.213 4.320 -0.000 0.000 0.312 69 K C -0.114 176.428 176.600 -0.097 0.000 1.302 69 K CA 0.433 56.657 56.287 -0.105 0.000 0.931 69 K CB -2.423 30.049 32.500 -0.047 0.000 1.257 69 K HN 0.584 nan 8.250 nan 0.000 0.454 70 I N 0.573 121.111 120.570 -0.053 0.000 2.396 70 I HA 0.138 4.307 4.170 -0.000 0.000 0.292 70 I C 0.690 176.848 176.117 0.067 0.000 0.999 70 I CA -0.640 60.708 61.300 0.080 0.000 1.310 70 I CB 0.490 38.511 38.000 0.034 0.000 1.404 70 I HN -0.039 nan 8.210 nan 0.000 0.496 71 W N 6.091 127.558 121.300 0.277 0.000 2.272 71 W HA 0.170 4.830 4.660 0.000 0.000 0.318 71 W C 0.499 177.147 176.519 0.215 0.000 1.255 71 W CA -0.146 57.313 57.345 0.191 0.000 1.200 71 W CB 0.518 30.030 29.460 0.087 0.000 1.170 71 W HN 0.521 nan 8.180 nan 0.000 0.549 72 N N 1.557 120.477 118.700 0.366 0.000 2.671 72 N HA 0.771 5.511 4.740 -0.000 0.000 0.303 72 N C 0.610 176.254 175.510 0.224 0.000 1.277 72 N CA 0.052 53.248 53.050 0.243 0.000 0.933 72 N CB -0.054 38.519 38.487 0.143 0.000 1.190 72 N HN 0.689 nan 8.380 nan 0.000 0.600 73 G N -0.613 108.269 108.800 0.137 0.000 2.598 73 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.269 73 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.269 73 G C 0.686 175.622 174.900 0.060 0.000 1.289 73 G CA 0.628 45.777 45.100 0.083 0.000 0.926 73 G HN 0.680 nan 8.290 nan 0.000 0.567 74 M N -0.567 119.040 119.600 0.012 0.000 2.213 74 M HA -0.095 4.384 4.480 -0.000 0.000 0.263 74 M C 2.775 179.055 176.300 -0.033 0.000 1.062 74 M CA 1.876 57.163 55.300 -0.022 0.000 1.105 74 M CB -0.504 32.066 32.600 -0.048 0.000 1.385 74 M HN 0.373 nan 8.290 nan 0.000 0.417 75 V N 0.247 120.158 119.914 -0.005 0.000 2.287 75 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 75 V C 2.578 178.578 176.094 -0.156 0.000 1.053 75 V CA 2.254 64.473 62.300 -0.134 0.000 1.027 75 V CB -1.646 30.091 31.823 -0.143 0.000 0.646 75 V HN 0.624 nan 8.190 nan 0.000 0.447 76 G N -0.493 108.339 108.800 0.053 0.000 2.418 76 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 76 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 76 G C 1.433 176.398 174.900 0.110 0.000 1.158 76 G CA 0.650 45.843 45.100 0.154 0.000 0.771 76 G HN 0.517 nan 8.290 nan 0.000 0.545 77 E N 0.395 120.636 120.200 0.068 0.000 2.130 77 E HA -0.109 4.241 4.350 -0.000 0.000 0.196 77 E C 2.599 179.178 176.600 -0.034 0.000 0.998 77 E CA 0.717 57.140 56.400 0.038 0.000 0.806 77 E CB -0.230 29.471 29.700 0.002 0.000 0.738 77 E HN 0.460 nan 8.360 nan 0.000 0.459 78 L N 0.193 121.345 121.223 -0.118 0.000 2.068 78 L HA -0.099 4.241 4.340 -0.000 0.000 0.204 78 L C 2.606 179.331 176.870 -0.242 0.000 1.076 78 L CA 0.448 55.181 54.840 -0.178 0.000 0.753 78 L CB -0.421 41.499 42.059 -0.231 0.000 0.910 78 L HN -0.044 nan 8.230 nan 0.000 0.439 79 V N -0.748 118.937 119.914 -0.381 0.000 2.332 79 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 79 V C 1.845 177.622 176.094 -0.528 0.000 1.055 79 V CA 1.866 63.821 62.300 -0.576 0.000 1.038 79 V CB -0.593 30.701 31.823 -0.882 0.000 0.651 79 V HN 0.379 nan 8.190 nan 0.000 0.450 80 Y N -0.012 120.269 120.300 -0.032 0.000 2.457 80 Y HA 0.473 5.023 4.550 -0.000 0.000 0.263 80 Y C 1.791 177.678 175.900 -0.022 0.000 1.164 80 Y CA 0.184 58.278 58.100 -0.010 0.000 1.274 80 Y CB -0.130 38.339 38.460 0.014 0.000 1.097 80 Y HN 0.295 nan 8.280 nan 0.000 0.523 81 G N 0.034 108.854 108.800 0.032 0.000 2.132 81 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.234 81 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.234 81 G C 1.211 176.120 174.900 0.014 0.000 0.989 81 G CA 0.324 45.428 45.100 0.007 0.000 0.676 81 G HN 0.197 nan 8.290 nan 0.000 0.522 82 K N -0.169 120.250 120.400 0.031 0.000 2.296 82 K HA 0.515 4.835 4.320 -0.000 0.000 0.200 82 K C 1.210 177.806 176.600 -0.006 0.000 1.048 82 K CA 1.300 57.600 56.287 0.021 0.000 0.966 82 K CB 0.120 32.645 32.500 0.040 0.000 0.754 82 K HN 1.266 nan 8.250 nan 0.000 0.466 83 A N 0.573 123.376 122.820 -0.028 0.000 2.556 83 A HA 0.461 4.781 4.320 -0.000 0.000 0.294 83 A C -0.505 177.035 177.584 -0.074 0.000 1.091 83 A CA -0.663 51.347 52.037 -0.046 0.000 0.704 83 A CB 1.197 20.168 19.000 -0.047 0.000 1.300 83 A HN -0.066 nan 8.150 nan 0.000 0.406 84 D N -0.079 120.270 120.400 -0.086 0.000 2.327 84 D HA 0.214 4.853 4.640 -0.000 0.000 0.205 84 D C 0.138 176.354 176.300 -0.141 0.000 0.989 84 D CA 1.183 55.110 54.000 -0.122 0.000 0.873 84 D CB 0.794 41.505 40.800 -0.149 0.000 0.955 84 D HN 0.491 nan 8.370 nan 0.000 0.515 85 I N -0.494 120.004 120.570 -0.120 0.000 2.828 85 I HA 0.438 4.608 4.170 -0.000 0.000 0.295 85 I C -2.131 173.935 176.117 -0.084 0.000 1.459 85 I CA -0.807 60.425 61.300 -0.113 0.000 1.015 85 I CB 2.070 39.999 38.000 -0.118 0.000 1.345 85 I HN -0.188 nan 8.210 nan 0.000 0.449 86 A N 7.636 130.411 122.820 -0.076 0.000 2.330 86 A HA 0.818 5.138 4.320 -0.000 0.000 0.313 86 A C -1.124 176.450 177.584 -0.016 0.000 1.124 86 A CA -0.423 51.582 52.037 -0.053 0.000 0.774 86 A CB 0.807 19.772 19.000 -0.058 0.000 1.198 86 A HN 0.556 nan 8.150 nan 0.000 0.465 87 I N 2.491 123.041 120.570 -0.033 0.000 2.464 87 I HA 0.602 4.772 4.170 -0.000 0.000 0.277 87 I C 0.204 176.298 176.117 -0.038 0.000 1.040 87 I CA 0.051 61.328 61.300 -0.039 0.000 1.153 87 I CB 1.195 39.135 38.000 -0.100 0.000 1.274 87 I HN 0.777 nan 8.210 nan 0.000 0.469 88 A N 7.135 129.969 122.820 0.023 0.000 2.586 88 A HA 0.740 5.059 4.320 -0.000 0.000 0.290 88 A C -2.770 174.747 177.584 -0.112 0.000 1.086 88 A CA -1.058 50.948 52.037 -0.051 0.000 0.665 88 A CB 1.333 20.285 19.000 -0.079 0.000 1.279 88 A HN 0.322 nan 8.150 nan 0.000 0.423 89 P HA 0.209 nan 4.420 nan 0.000 0.235 89 P C -0.699 176.117 177.300 -0.808 0.000 1.720 89 P CA 0.254 62.535 63.100 -1.363 0.000 1.003 89 P CB -0.520 30.129 31.700 -1.751 0.000 1.968 90 L N 1.840 122.917 121.223 -0.244 0.000 2.260 90 L HA 0.288 4.628 4.340 -0.000 0.000 0.289 90 L C 0.162 177.110 176.870 0.129 0.000 1.057 90 L CA 0.132 55.025 54.840 0.088 0.000 0.811 90 L CB 0.689 42.905 42.059 0.261 0.000 1.184 90 L HN -0.060 nan 8.230 nan 0.000 0.429 91 T N 6.353 120.957 114.554 0.084 0.000 2.870 91 T HA 0.309 4.658 4.350 -0.000 0.000 0.300 91 T C 0.535 175.059 174.700 -0.294 0.000 0.989 91 T CA 0.030 62.120 62.100 -0.017 0.000 1.139 91 T CB 0.020 68.860 68.868 -0.048 0.000 0.920 91 T HN 0.396 nan 8.240 nan 0.000 0.537 92 I N 4.475 124.703 120.570 -0.571 0.000 2.505 92 I HA 0.199 4.369 4.170 -0.000 0.000 0.287 92 I C 1.146 176.995 176.117 -0.445 0.000 1.104 92 I CA 0.030 60.740 61.300 -0.983 0.000 1.387 92 I CB 0.073 37.571 38.000 -0.837 0.000 1.404 92 I HN 0.713 nan 8.210 nan 0.000 0.528 93 T N 2.778 117.168 114.554 -0.272 0.000 2.901 93 T HA 0.335 4.684 4.350 -0.000 0.000 0.293 93 T C 0.475 175.182 174.700 0.013 0.000 1.084 93 T CA -0.901 61.153 62.100 -0.076 0.000 1.008 93 T CB 1.754 70.624 68.868 0.004 0.000 1.170 93 T HN 0.365 nan 8.240 nan 0.000 0.509 94 L N 2.492 123.726 121.223 0.019 0.000 2.017 94 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 94 L C 2.671 179.597 176.870 0.092 0.000 1.073 94 L CA 2.614 57.480 54.840 0.044 0.000 0.745 94 L CB -0.967 41.105 42.059 0.021 0.000 0.894 94 L HN 0.786 nan 8.230 nan 0.000 0.432 95 V N -2.393 117.595 119.914 0.125 0.000 2.407 95 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 95 V C 2.576 178.815 176.094 0.241 0.000 1.055 95 V CA 1.884 64.311 62.300 0.211 0.000 1.049 95 V CB -1.086 30.896 31.823 0.266 0.000 0.662 95 V HN 0.469 nan 8.190 nan 0.000 0.455 96 R N 0.468 121.086 120.500 0.196 0.000 2.073 96 R HA -0.088 4.252 4.340 -0.000 0.000 0.229 96 R C 2.428 178.761 176.300 0.055 0.000 1.120 96 R CA 1.570 57.705 56.100 0.059 0.000 0.967 96 R CB -0.386 30.060 30.300 0.243 0.000 0.862 96 R HN 0.622 nan 8.270 nan 0.000 0.436 97 E N 1.364 121.688 120.200 0.208 0.000 2.265 97 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 97 E C 1.234 177.858 176.600 0.040 0.000 0.996 97 E CA 1.329 57.837 56.400 0.180 0.000 0.832 97 E CB 0.100 29.918 29.700 0.196 0.000 0.756 97 E HN 0.341 nan 8.360 nan 0.000 0.491 98 E N -0.751 119.469 120.200 0.034 0.000 2.274 98 E HA -0.108 4.241 4.350 -0.000 0.000 0.194 98 E C 1.809 178.383 176.600 -0.043 0.000 0.996 98 E CA 1.243 57.652 56.400 0.015 0.000 0.840 98 E CB 0.276 30.012 29.700 0.059 0.000 0.772 98 E HN 0.402 nan 8.360 nan 0.000 0.491 99 V N -1.582 118.250 119.914 -0.137 0.000 3.635 99 V HA 0.268 4.387 4.120 -0.000 0.000 0.266 99 V C 0.727 176.624 176.094 -0.329 0.000 1.316 99 V CA -0.286 61.865 62.300 -0.248 0.000 1.060 99 V CB -0.237 31.348 31.823 -0.397 0.000 0.820 99 V HN 0.124 nan 8.190 nan 0.000 0.447 100 I N -2.551 117.810 120.570 -0.348 0.000 3.145 100 I HA 0.735 4.905 4.170 -0.000 0.000 0.313 100 I C -1.480 174.430 176.117 -0.344 0.000 1.122 100 I CA -0.858 60.209 61.300 -0.389 0.000 0.987 100 I CB 2.120 39.795 38.000 -0.541 0.000 1.236 100 I HN -0.185 nan 8.210 nan 0.000 0.453 101 D N 1.943 122.141 120.400 -0.335 0.000 2.175 101 D HA 0.523 5.163 4.640 -0.000 0.000 0.248 101 D C -1.248 174.842 176.300 -0.350 0.000 1.047 101 D CA 0.280 54.142 54.000 -0.231 0.000 0.883 101 D CB 1.776 42.497 40.800 -0.132 0.000 1.180 101 D HN 0.271 nan 8.370 nan 0.000 0.438 102 F N 0.559 120.490 119.950 -0.031 0.000 2.508 102 F HA 0.230 4.757 4.527 -0.000 0.000 0.325 102 F C 1.148 176.955 175.800 0.011 0.000 1.090 102 F CA -0.845 57.152 58.000 -0.006 0.000 0.945 102 F CB 1.434 40.429 39.000 -0.008 0.000 1.156 102 F HN 0.135 nan 8.300 nan 0.000 0.463 103 S N 2.556 118.409 115.700 0.254 0.000 2.596 103 S HA 0.301 4.771 4.470 -0.000 0.000 0.260 103 S C 0.068 174.766 174.600 0.164 0.000 1.336 103 S CA -1.018 57.288 58.200 0.177 0.000 0.993 103 S CB 0.490 63.800 63.200 0.183 0.000 0.923 103 S HN 0.409 nan 8.310 nan 0.000 0.567 104 K N 1.382 121.846 120.400 0.107 0.000 2.397 104 K HA 0.215 4.535 4.320 -0.000 0.000 0.265 104 K C -2.477 174.169 176.600 0.076 0.000 0.982 104 K CA -1.408 54.917 56.287 0.064 0.000 0.931 104 K CB -0.667 31.861 32.500 0.047 0.000 0.943 104 K HN 0.488 nan 8.250 nan 0.000 0.501 105 P HA 0.023 nan 4.420 nan 0.000 0.271 105 P C 0.161 177.470 177.300 0.015 0.000 1.216 105 P CA -0.016 63.035 63.100 -0.081 0.000 0.776 105 P CB 0.113 31.708 31.700 -0.176 0.000 0.881 106 F N 0.533 120.533 119.950 0.084 0.000 2.749 106 F HA 0.513 5.040 4.527 -0.000 0.000 0.300 106 F C 0.435 176.306 175.800 0.119 0.000 1.103 106 F CA -0.202 57.870 58.000 0.119 0.000 1.342 106 F CB 0.174 39.283 39.000 0.182 0.000 1.098 106 F HN 0.111 nan 8.300 nan 0.000 0.586 107 M N 0.652 120.080 119.600 -0.287 0.000 2.365 107 M HA 0.405 4.885 4.480 -0.000 0.000 0.288 107 M C -1.286 174.769 176.300 -0.408 0.000 1.152 107 M CA -0.558 54.602 55.300 -0.233 0.000 0.948 107 M CB 2.059 34.578 32.600 -0.134 0.000 1.729 107 M HN -0.040 nan 8.290 nan 0.000 0.487 108 S N 4.526 120.036 115.700 -0.317 0.000 2.617 108 S HA 0.935 5.405 4.470 -0.000 0.000 0.283 108 S C -1.025 173.340 174.600 -0.391 0.000 1.189 108 S CA -0.616 57.379 58.200 -0.341 0.000 1.036 108 S CB 0.966 64.036 63.200 -0.217 0.000 1.014 108 S HN 0.709 nan 8.310 nan 0.000 0.522 109 L N 0.358 121.343 121.223 -0.396 0.000 3.041 109 L HA 0.973 5.313 4.340 -0.000 0.000 0.278 109 L C -0.465 176.232 176.870 -0.288 0.000 1.051 109 L CA -0.646 53.986 54.840 -0.345 0.000 0.957 109 L CB 0.628 42.412 42.059 -0.459 0.000 1.538 109 L HN 0.880 nan 8.230 nan 0.000 0.393 110 G N -0.147 108.510 108.800 -0.239 0.000 2.692 110 G HA2 0.630 4.589 3.960 -0.000 0.000 0.291 110 G HA3 0.630 4.589 3.960 -0.000 0.000 0.291 110 G C -1.323 173.428 174.900 -0.249 0.000 1.423 110 G CA -0.806 44.143 45.100 -0.251 0.000 0.843 110 G HN 0.664 nan 8.290 nan 0.000 0.486 111 I N 1.631 121.991 120.570 -0.350 0.000 2.648 111 I HA 0.351 4.521 4.170 -0.000 0.000 0.284 111 I C 0.864 176.840 176.117 -0.235 0.000 1.153 111 I CA 0.439 61.536 61.300 -0.338 0.000 1.426 111 I CB 1.125 38.776 38.000 -0.581 0.000 1.381 111 I HN 0.612 nan 8.210 nan 0.000 0.571 112 S N 6.112 121.725 115.700 -0.145 0.000 2.671 112 S HA 0.701 5.171 4.470 -0.000 0.000 0.277 112 S C -0.822 173.743 174.600 -0.060 0.000 1.165 112 S CA -0.995 57.155 58.200 -0.083 0.000 0.822 112 S CB 1.588 64.759 63.200 -0.048 0.000 1.150 112 S HN 0.385 nan 8.310 nan 0.000 0.479 113 I N 1.639 122.190 120.570 -0.032 0.000 2.354 113 I HA 0.414 4.584 4.170 -0.000 0.000 0.292 113 I C -0.200 175.923 176.117 0.009 0.000 0.989 113 I CA -0.511 60.773 61.300 -0.026 0.000 1.188 113 I CB 1.674 39.653 38.000 -0.035 0.000 1.342 113 I HN 0.655 nan 8.210 nan 0.000 0.457 114 M N 8.479 128.101 119.600 0.037 0.000 2.205 114 M HA 0.633 5.113 4.480 -0.000 0.000 0.344 114 M C -1.061 175.291 176.300 0.086 0.000 1.085 114 M CA -0.473 54.881 55.300 0.090 0.000 1.001 114 M CB 1.222 33.925 32.600 0.173 0.000 1.626 114 M HN 0.644 nan 8.290 nan 0.000 0.442 115 I N 0.947 121.559 120.570 0.071 0.000 3.002 115 I HA 0.654 4.824 4.170 -0.000 0.000 0.310 115 I C -1.081 175.079 176.117 0.071 0.000 1.087 115 I CA -1.258 60.079 61.300 0.062 0.000 1.017 115 I CB 1.828 39.847 38.000 0.032 0.000 1.226 115 I HN 0.597 nan 8.210 nan 0.000 0.443 116 K N 2.616 123.058 120.400 0.071 0.000 2.298 116 K HA 0.251 4.571 4.320 -0.000 0.000 0.280 116 K C -0.469 176.159 176.600 0.046 0.000 1.032 116 K CA -0.080 56.245 56.287 0.063 0.000 0.958 116 K CB 0.729 33.268 32.500 0.065 0.000 0.978 116 K HN 0.559 nan 8.250 nan 0.000 0.472 117 K N 2.171 122.594 120.400 0.040 0.000 2.511 117 K HA 0.048 4.368 4.320 -0.000 0.000 0.280 117 K C 0.743 177.358 176.600 0.026 0.000 1.008 117 K CA 1.402 57.707 56.287 0.031 0.000 1.050 117 K CB 0.175 32.691 32.500 0.027 0.000 0.889 117 K HN 0.903 nan 8.250 nan 0.000 0.484 118 G N 2.102 110.915 108.800 0.022 0.000 2.194 118 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.236 118 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.236 118 G C 0.183 175.094 174.900 0.017 0.000 0.987 118 G CA 0.032 45.143 45.100 0.018 0.000 0.635 118 G HN 0.591 nan 8.290 nan 0.000 0.520 119 T N 3.059 117.625 114.554 0.020 0.000 2.888 119 T HA 0.444 4.794 4.350 -0.000 0.000 0.301 119 T C -1.866 172.839 174.700 0.007 0.000 1.001 119 T CA 0.023 62.134 62.100 0.017 0.000 1.147 119 T CB 1.447 70.328 68.868 0.022 0.000 0.931 119 T HN 0.109 nan 8.240 nan 0.000 0.541 120 P HA 0.329 nan 4.420 nan 0.000 0.226 120 P C -0.869 176.423 177.300 -0.012 0.000 1.783 120 P CA -0.060 63.038 63.100 -0.003 0.000 0.980 120 P CB -0.247 31.451 31.700 -0.002 0.000 1.967 121 I N 0.935 121.496 120.570 -0.015 0.000 2.569 121 I HA 0.214 4.383 4.170 -0.000 0.000 0.290 121 I C 0.851 176.954 176.117 -0.023 0.000 1.088 121 I CA -0.454 60.829 61.300 -0.030 0.000 1.047 121 I CB 2.469 40.441 38.000 -0.047 0.000 1.237 121 I HN 0.042 nan 8.210 nan 0.000 0.421 122 E N 2.550 122.736 120.200 -0.024 0.000 2.485 122 E HA 0.140 4.489 4.350 -0.000 0.000 0.213 122 E C -0.077 176.515 176.600 -0.013 0.000 0.923 122 E CA 0.119 56.510 56.400 -0.014 0.000 1.054 122 E CB 1.059 30.753 29.700 -0.010 0.000 1.077 122 E HN 0.720 nan 8.360 nan 0.000 0.509 123 S N -1.630 114.057 115.700 -0.022 0.000 2.611 123 S HA 0.567 5.037 4.470 -0.000 0.000 0.268 123 S C 0.604 175.193 174.600 -0.019 0.000 1.156 123 S CA -0.380 57.817 58.200 -0.006 0.000 0.817 123 S CB 1.153 64.356 63.200 0.005 0.000 1.122 123 S HN -0.031 nan 8.310 nan 0.000 0.466 124 A N 0.747 123.589 122.820 0.036 0.000 1.902 124 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 124 A C 1.945 179.541 177.584 0.020 0.000 1.181 124 A CA 1.989 54.063 52.037 0.062 0.000 0.623 124 A CB -1.271 17.912 19.000 0.305 0.000 0.818 124 A HN 0.986 nan 8.150 nan 0.000 0.443 125 E N -0.137 120.081 120.200 0.030 0.000 2.070 125 E HA -0.282 4.067 4.350 -0.000 0.000 0.197 125 E C 1.411 177.992 176.600 -0.031 0.000 1.004 125 E CA 1.585 57.983 56.400 -0.003 0.000 0.805 125 E CB -0.179 29.515 29.700 -0.011 0.000 0.744 125 E HN 0.535 nan 8.360 nan 0.000 0.451 126 D N 0.505 120.880 120.400 -0.042 0.000 2.116 126 D HA -0.201 4.439 4.640 -0.000 0.000 0.193 126 D C 2.106 178.345 176.300 -0.102 0.000 0.998 126 D CA 0.997 54.962 54.000 -0.058 0.000 0.836 126 D CB -0.380 40.388 40.800 -0.053 0.000 0.951 126 D HN 0.252 nan 8.370 nan 0.000 0.449 127 L N 0.821 121.936 121.223 -0.179 0.000 2.043 127 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 127 L C 2.493 179.211 176.870 -0.253 0.000 1.075 127 L CA 1.649 56.273 54.840 -0.360 0.000 0.752 127 L CB -0.531 41.083 42.059 -0.742 0.000 0.891 127 L HN 0.120 nan 8.230 nan 0.000 0.432 128 S N -1.062 114.558 115.700 -0.133 0.000 2.453 128 S HA -0.118 4.352 4.470 -0.000 0.000 0.231 128 S C 1.673 176.270 174.600 -0.004 0.000 1.005 128 S CA 0.519 58.716 58.200 -0.006 0.000 0.949 128 S CB -0.169 63.064 63.200 0.056 0.000 0.774 128 S HN 0.393 nan 8.310 nan 0.000 0.510 129 K N 0.866 121.250 120.400 -0.027 0.000 2.404 129 K HA 0.156 4.476 4.320 -0.000 0.000 0.194 129 K C 0.301 176.887 176.600 -0.024 0.000 1.023 129 K CA 0.026 56.302 56.287 -0.018 0.000 1.094 129 K CB 0.218 32.707 32.500 -0.018 0.000 0.841 129 K HN 0.688 nan 8.250 nan 0.000 0.523 130 Q N -1.987 117.790 119.800 -0.038 0.000 2.605 130 Q HA 0.281 4.621 4.340 -0.000 0.000 0.296 130 Q C 0.322 176.288 176.000 -0.057 0.000 1.056 130 Q CA -0.860 54.920 55.803 -0.037 0.000 0.778 130 Q CB 1.442 30.160 28.738 -0.034 0.000 1.497 130 Q HN -0.126 nan 8.270 nan 0.000 0.443 131 T N -2.008 112.517 114.554 -0.049 0.000 3.009 131 T HA 0.107 4.457 4.350 -0.000 0.000 0.267 131 T C 0.839 175.519 174.700 -0.033 0.000 0.942 131 T CA 0.639 62.697 62.100 -0.071 0.000 0.883 131 T CB 0.114 68.956 68.868 -0.042 0.000 1.192 131 T HN 0.627 nan 8.240 nan 0.000 0.524 132 E N 1.224 121.417 120.200 -0.011 0.000 2.110 132 E HA 0.101 4.451 4.350 -0.000 0.000 0.193 132 E C 0.141 176.757 176.600 0.027 0.000 0.988 132 E CA 0.997 57.403 56.400 0.009 0.000 0.804 132 E CB -0.114 29.591 29.700 0.009 0.000 0.745 132 E HN 0.657 nan 8.360 nan 0.000 0.458 133 I N 1.244 121.831 120.570 0.029 0.000 2.312 133 I HA 0.341 4.511 4.170 -0.000 0.000 0.290 133 I C 0.048 176.233 176.117 0.113 0.000 1.008 133 I CA -0.796 60.543 61.300 0.066 0.000 1.226 133 I CB 1.490 39.517 38.000 0.046 0.000 1.371 133 I HN 0.068 nan 8.210 nan 0.000 0.468 134 A N 6.781 129.687 122.820 0.143 0.000 2.313 134 A HA 0.722 5.041 4.320 -0.000 0.000 0.261 134 A C -0.929 176.737 177.584 0.137 0.000 1.090 134 A CA 0.040 52.174 52.037 0.161 0.000 0.807 134 A CB 0.439 19.589 19.000 0.251 0.000 1.055 134 A HN 0.714 nan 8.150 nan 0.000 0.492 135 Y N -2.805 117.483 120.300 -0.019 0.000 2.592 135 Y HA 0.715 5.266 4.550 0.000 0.000 0.334 135 Y C -0.078 175.753 175.900 -0.114 0.000 1.136 135 Y CA -0.578 57.342 58.100 -0.300 0.000 1.042 135 Y CB 0.573 38.902 38.460 -0.219 0.000 1.325 135 Y HN 1.194 nan 8.280 nan 0.000 0.457 136 G N 0.007 108.793 108.800 -0.022 0.000 2.706 136 G HA2 0.673 4.632 3.960 -0.000 0.000 0.307 136 G HA3 0.673 4.632 3.960 -0.000 0.000 0.307 136 G C -1.261 173.810 174.900 0.285 0.000 1.307 136 G CA -0.368 44.776 45.100 0.073 0.000 0.790 136 G HN 1.306 nan 8.290 nan 0.000 0.503 137 T N -2.632 112.198 114.554 0.462 0.000 2.778 137 T HA 0.645 4.995 4.350 -0.000 0.000 0.293 137 T C -0.653 174.419 174.700 0.620 0.000 1.144 137 T CA -0.598 61.764 62.100 0.436 0.000 1.010 137 T CB 1.468 70.546 68.868 0.350 0.000 1.325 137 T HN 1.086 nan 8.240 nan 0.000 0.515 138 L N 1.622 123.124 121.223 0.464 0.000 2.483 138 L HA 0.407 4.747 4.340 -0.000 0.000 0.276 138 L C 0.067 177.116 176.870 0.298 0.000 1.213 138 L CA 0.358 55.440 54.840 0.403 0.000 0.843 138 L CB 0.006 42.245 42.059 0.301 0.000 1.107 138 L HN 0.745 nan 8.230 nan 0.000 0.487 139 D N 1.663 122.208 120.400 0.240 0.000 2.264 139 D HA 0.247 4.887 4.640 -0.000 0.000 0.249 139 D C 0.277 176.643 176.300 0.111 0.000 1.070 139 D CA 0.474 54.541 54.000 0.112 0.000 0.912 139 D CB 1.409 42.269 40.800 0.100 0.000 1.193 139 D HN 0.679 nan 8.370 nan 0.000 0.427 140 S N 0.114 115.848 115.700 0.057 0.000 3.635 140 S HA -0.101 4.369 4.470 -0.000 0.000 0.328 140 S C 0.357 175.040 174.600 0.138 0.000 1.135 140 S CA 0.762 59.016 58.200 0.090 0.000 0.942 140 S CB -1.279 61.988 63.200 0.112 0.000 0.930 140 S HN 0.733 nan 8.310 nan 0.000 0.512 141 G N 0.450 109.312 108.800 0.104 0.000 2.788 141 G HA2 0.624 4.583 3.960 -0.000 0.000 0.293 141 G HA3 0.624 4.583 3.960 -0.000 0.000 0.293 141 G C 0.664 175.589 174.900 0.042 0.000 1.305 141 G CA 0.113 45.254 45.100 0.067 0.000 1.005 141 G HN 0.678 nan 8.290 nan 0.000 0.496 142 S N -1.339 114.359 115.700 -0.002 0.000 2.453 142 S HA -0.075 4.395 4.470 -0.000 0.000 0.231 142 S C 1.965 176.577 174.600 0.020 0.000 1.005 142 S CA 1.810 60.014 58.200 0.007 0.000 0.949 142 S CB -0.287 62.897 63.200 -0.027 0.000 0.774 142 S HN 0.433 nan 8.310 nan 0.000 0.510 143 T N 2.323 116.888 114.554 0.020 0.000 2.737 143 T HA -0.008 4.342 4.350 -0.000 0.000 0.265 143 T C 1.734 176.591 174.700 0.261 0.000 1.038 143 T CA 1.489 63.635 62.100 0.076 0.000 1.144 143 T CB -0.287 68.615 68.868 0.057 0.000 0.866 143 T HN 0.515 nan 8.240 nan 0.000 0.434 144 K N 0.706 121.239 120.400 0.222 0.000 2.063 144 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 144 K C 2.210 178.847 176.600 0.062 0.000 1.048 144 K CA 1.205 57.636 56.287 0.240 0.000 0.928 144 K CB 0.057 32.618 32.500 0.102 0.000 0.713 144 K HN 0.156 nan 8.250 nan 0.000 0.442 145 E N 0.077 120.277 120.200 0.000 0.000 2.106 145 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 145 E C 1.712 178.234 176.600 -0.129 0.000 0.984 145 E CA 0.780 57.117 56.400 -0.106 0.000 0.806 145 E CB -0.338 29.332 29.700 -0.051 0.000 0.750 145 E HN 0.363 nan 8.360 nan 0.000 0.458 146 F N 0.697 120.525 119.950 -0.203 0.000 2.091 146 F HA -0.262 4.264 4.527 -0.000 0.000 0.299 146 F C 1.979 177.546 175.800 -0.388 0.000 1.103 146 F CA 1.474 59.280 58.000 -0.324 0.000 1.228 146 F CB -0.283 38.446 39.000 -0.452 0.000 0.984 146 F HN -0.096 nan 8.300 nan 0.000 0.477 147 F N 0.375 120.324 119.950 -0.002 0.000 2.146 147 F HA -0.049 4.478 4.527 -0.000 0.000 0.298 147 F C 2.705 178.148 175.800 -0.596 0.000 1.096 147 F CA 1.634 59.596 58.000 -0.063 0.000 1.275 147 F CB -0.913 38.285 39.000 0.330 0.000 1.008 147 F HN -0.155 nan 8.300 nan 0.000 0.480 148 R N 0.319 120.225 120.500 -0.991 0.000 2.103 148 R HA -0.164 4.176 4.340 -0.000 0.000 0.242 148 R C 2.026 177.864 176.300 -0.770 0.000 1.142 148 R CA 1.388 56.496 56.100 -1.654 0.000 0.960 148 R CB 0.007 29.598 30.300 -1.181 0.000 0.858 148 R HN 0.076 nan 8.270 nan 0.000 0.439 149 R N -0.024 120.177 120.500 -0.498 0.000 2.254 149 R HA 0.125 4.465 4.340 -0.000 0.000 0.195 149 R C 0.852 176.977 176.300 -0.292 0.000 0.957 149 R CA 0.119 56.024 56.100 -0.326 0.000 1.024 149 R CB -0.387 29.753 30.300 -0.266 0.000 0.952 149 R HN 0.023 nan 8.270 nan 0.000 0.484 150 S N 1.478 116.951 115.700 -0.378 0.000 2.552 150 S HA 0.011 4.481 4.470 -0.000 0.000 0.289 150 S C 0.928 175.460 174.600 -0.113 0.000 1.304 150 S CA 0.071 58.080 58.200 -0.317 0.000 1.063 150 S CB 0.516 63.493 63.200 -0.371 0.000 0.848 150 S HN 0.003 nan 8.310 nan 0.000 0.499 151 K N 3.480 123.827 120.400 -0.088 0.000 2.358 151 K HA 0.291 4.611 4.320 -0.000 0.000 0.197 151 K C 0.137 176.720 176.600 -0.027 0.000 1.025 151 K CA 0.045 56.309 56.287 -0.037 0.000 1.104 151 K CB 0.005 32.480 32.500 -0.042 0.000 0.855 151 K HN 0.612 nan 8.250 nan 0.000 0.531 152 I N 1.315 121.866 120.570 -0.033 0.000 2.556 152 I HA -0.053 4.117 4.170 -0.000 0.000 0.284 152 I C 1.674 177.728 176.117 -0.104 0.000 1.114 152 I CA -0.248 60.995 61.300 -0.096 0.000 1.418 152 I CB 1.324 39.225 38.000 -0.166 0.000 1.394 152 I HN 0.032 nan 8.210 nan 0.000 0.552 153 A N 6.137 128.888 122.820 -0.116 0.000 1.873 153 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 153 A C 2.240 179.798 177.584 -0.044 0.000 1.193 153 A CA 2.188 54.191 52.037 -0.058 0.000 0.629 153 A CB -0.722 18.243 19.000 -0.057 0.000 0.826 153 A HN 0.677 nan 8.150 nan 0.000 0.447 154 V N -0.984 118.829 119.914 -0.169 0.000 2.343 154 V HA -0.185 3.934 4.120 -0.000 0.000 0.247 154 V C 2.248 178.434 176.094 0.153 0.000 1.051 154 V CA 2.408 64.653 62.300 -0.092 0.000 1.036 154 V CB -0.741 30.949 31.823 -0.221 0.000 0.654 154 V HN 0.498 nan 8.190 nan 0.000 0.451 155 F N 0.440 120.527 119.950 0.228 0.000 2.206 155 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 155 F C 2.382 178.421 175.800 0.397 0.000 1.090 155 F CA 1.160 59.390 58.000 0.383 0.000 1.323 155 F CB -1.318 37.810 39.000 0.213 0.000 1.028 155 F HN 0.261 nan 8.300 nan 0.000 0.492 156 D N 0.860 121.487 120.400 0.379 0.000 2.104 156 D HA -0.218 4.422 4.640 -0.000 0.000 0.194 156 D C 2.202 178.711 176.300 0.350 0.000 0.994 156 D CA 1.266 55.460 54.000 0.323 0.000 0.830 156 D CB -0.083 40.822 40.800 0.176 0.000 0.959 156 D HN 0.248 nan 8.370 nan 0.000 0.452 157 K N -0.445 120.119 120.400 0.273 0.000 2.097 157 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 157 K C 2.415 179.209 176.600 0.324 0.000 1.049 157 K CA 0.815 57.246 56.287 0.240 0.000 0.933 157 K CB 0.012 32.609 32.500 0.162 0.000 0.717 157 K HN 0.156 nan 8.250 nan 0.000 0.442 158 M N -0.554 119.308 119.600 0.437 0.000 2.175 158 M HA -0.171 4.309 4.480 -0.000 0.000 0.264 158 M C 2.011 178.601 176.300 0.483 0.000 1.063 158 M CA 1.355 56.972 55.300 0.527 0.000 1.119 158 M CB -0.367 32.580 32.600 0.578 0.000 1.377 158 M HN 0.393 nan 8.290 nan 0.000 0.415 159 W N 1.151 122.653 121.300 0.338 0.000 2.381 159 W HA -0.168 4.492 4.660 0.000 0.000 0.301 159 W C 1.589 178.212 176.519 0.174 0.000 1.205 159 W CA 1.701 59.204 57.345 0.263 0.000 1.285 159 W CB -0.291 29.351 29.460 0.303 0.000 1.133 159 W HN 0.158 nan 8.180 nan 0.000 0.521 160 T N 0.509 115.129 114.554 0.110 0.000 2.720 160 T HA -0.320 4.029 4.350 -0.000 0.000 0.268 160 T C 1.362 175.996 174.700 -0.110 0.000 1.037 160 T CA 2.086 64.159 62.100 -0.045 0.000 1.144 160 T CB -0.961 67.963 68.868 0.094 0.000 0.864 160 T HN 0.393 nan 8.240 nan 0.000 0.444 161 Y N 1.324 121.560 120.300 -0.107 0.000 2.163 161 Y HA -0.030 4.519 4.550 -0.000 0.000 0.288 161 Y C 2.277 177.995 175.900 -0.303 0.000 1.136 161 Y CA 1.223 59.221 58.100 -0.170 0.000 1.147 161 Y CB -0.425 37.959 38.460 -0.127 0.000 0.987 161 Y HN 0.094 nan 8.280 nan 0.000 0.509 162 M N 0.712 119.922 119.600 -0.649 0.000 2.175 162 M HA -0.158 4.322 4.480 -0.000 0.000 0.264 162 M C 2.282 178.141 176.300 -0.735 0.000 1.063 162 M CA 2.037 56.823 55.300 -0.857 0.000 1.119 162 M CB -0.288 32.092 32.600 -0.366 0.000 1.377 162 M HN 0.381 nan 8.290 nan 0.000 0.415 163 R N -0.237 119.799 120.500 -0.774 0.000 2.235 163 R HA -0.031 4.308 4.340 -0.000 0.000 0.213 163 R C 1.456 177.535 176.300 -0.369 0.000 1.059 163 R CA 1.666 57.360 56.100 -0.676 0.000 0.997 163 R CB -0.436 29.177 30.300 -1.145 0.000 0.884 163 R HN 0.355 nan 8.270 nan 0.000 0.462 164 S N -0.861 114.595 115.700 -0.406 0.000 2.666 164 S HA 0.412 4.881 4.470 -0.000 0.000 0.239 164 S C 0.576 174.999 174.600 -0.296 0.000 1.031 164 S CA -0.296 57.739 58.200 -0.274 0.000 1.015 164 S CB 0.739 63.815 63.200 -0.206 0.000 0.981 164 S HN 0.387 nan 8.310 nan 0.000 0.547 165 A N 2.095 124.628 122.820 -0.478 0.000 2.462 165 A HA 0.556 4.876 4.320 -0.000 0.000 0.243 165 A C 0.146 177.564 177.584 -0.277 0.000 1.076 165 A CA 0.016 51.783 52.037 -0.451 0.000 0.773 165 A CB 0.225 18.737 19.000 -0.813 0.000 1.010 165 A HN 0.426 nan 8.150 nan 0.000 0.493 166 E N 1.956 122.054 120.200 -0.171 0.000 2.248 166 E HA 0.498 4.848 4.350 -0.000 0.000 0.267 166 E C -2.395 174.157 176.600 -0.081 0.000 0.877 166 E CA -1.503 54.830 56.400 -0.113 0.000 0.759 166 E CB 0.940 30.594 29.700 -0.077 0.000 1.182 166 E HN 0.593 nan 8.360 nan 0.000 0.418 167 P HA 0.082 nan 4.420 nan 0.000 0.273 167 P C -0.124 177.105 177.300 -0.117 0.000 1.250 167 P CA -0.505 62.548 63.100 -0.077 0.000 0.793 167 P CB 0.439 32.100 31.700 -0.064 0.000 1.011 168 S N -0.162 115.481 115.700 -0.096 0.000 2.593 168 S HA -0.006 4.464 4.470 -0.000 0.000 0.300 168 S C 1.124 175.605 174.600 -0.198 0.000 1.267 168 S CA -0.171 57.956 58.200 -0.122 0.000 1.065 168 S CB -0.212 63.006 63.200 0.030 0.000 0.807 168 S HN 0.342 nan 8.310 nan 0.000 0.499 169 V N 3.774 123.423 119.914 -0.441 0.000 3.623 169 V HA 0.382 4.502 4.120 -0.000 0.000 0.271 169 V C 0.184 176.146 176.094 -0.219 0.000 1.248 169 V CA -0.038 62.079 62.300 -0.304 0.000 1.156 169 V CB -1.209 30.365 31.823 -0.415 0.000 0.870 169 V HN 0.605 nan 8.190 nan 0.000 0.453 170 F N 1.541 121.552 119.950 0.102 0.000 2.377 170 F HA 0.716 5.243 4.527 -0.000 0.000 0.328 170 F C 0.308 176.177 175.800 0.115 0.000 1.094 170 F CA -0.905 57.185 58.000 0.150 0.000 1.093 170 F CB 1.464 40.537 39.000 0.121 0.000 1.214 170 F HN 0.028 nan 8.300 nan 0.000 0.518 171 V N 0.273 120.394 119.914 0.345 0.000 3.001 171 V HA 0.594 4.714 4.120 -0.000 0.000 0.314 171 V C 0.557 176.765 176.094 0.189 0.000 1.099 171 V CA -1.071 61.336 62.300 0.178 0.000 0.989 171 V CB 2.131 33.992 31.823 0.063 0.000 1.040 171 V HN 0.791 nan 8.190 nan 0.000 0.434 172 R N 0.539 121.111 120.500 0.119 0.000 2.100 172 R HA 0.179 4.518 4.340 -0.000 0.000 0.220 172 R C 0.702 177.084 176.300 0.137 0.000 1.091 172 R CA 1.451 57.621 56.100 0.117 0.000 0.986 172 R CB 0.140 30.485 30.300 0.075 0.000 0.888 172 R HN 0.992 nan 8.270 nan 0.000 0.444 173 T N -4.656 109.973 114.554 0.125 0.000 2.883 173 T HA 0.214 4.564 4.350 -0.000 0.000 0.296 173 T C 0.827 175.624 174.700 0.162 0.000 1.117 173 T CA -0.816 61.372 62.100 0.148 0.000 1.006 173 T CB 2.025 70.952 68.868 0.098 0.000 1.191 173 T HN -0.183 nan 8.240 nan 0.000 0.508 174 T N 1.274 115.961 114.554 0.222 0.000 2.720 174 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 174 T C 2.371 177.148 174.700 0.129 0.000 1.037 174 T CA 1.781 64.040 62.100 0.266 0.000 1.144 174 T CB -0.846 68.200 68.868 0.297 0.000 0.864 174 T HN 0.859 nan 8.240 nan 0.000 0.444 175 A N 1.218 124.098 122.820 0.099 0.000 1.933 175 A HA -0.154 4.165 4.320 -0.000 0.000 0.218 175 A C 2.217 179.796 177.584 -0.008 0.000 1.175 175 A CA 1.899 53.970 52.037 0.056 0.000 0.628 175 A CB -0.568 18.468 19.000 0.059 0.000 0.814 175 A HN 0.638 nan 8.150 nan 0.000 0.444 176 E N -0.490 119.692 120.200 -0.030 0.000 2.072 176 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 176 E C 2.085 178.565 176.600 -0.200 0.000 0.985 176 E CA 0.927 57.278 56.400 -0.082 0.000 0.801 176 E CB -0.415 29.256 29.700 -0.048 0.000 0.750 176 E HN 0.499 nan 8.360 nan 0.000 0.452 177 G N 0.719 109.300 108.800 -0.366 0.000 2.446 177 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 177 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 177 G C 1.651 176.280 174.900 -0.453 0.000 1.168 177 G CA 1.036 45.632 45.100 -0.839 0.000 0.771 177 G HN 0.234 nan 8.290 nan 0.000 0.551 178 V N 1.558 121.338 119.914 -0.222 0.000 2.358 178 V HA -0.105 4.015 4.120 -0.000 0.000 0.246 178 V C 3.333 179.426 176.094 -0.002 0.000 1.047 178 V CA 1.940 64.240 62.300 -0.000 0.000 1.035 178 V CB -0.862 31.009 31.823 0.080 0.000 0.658 178 V HN 0.480 nan 8.190 nan 0.000 0.452 179 A N -0.002 122.796 122.820 -0.037 0.000 1.940 179 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 179 A C 2.402 179.954 177.584 -0.053 0.000 1.176 179 A CA 2.195 54.213 52.037 -0.033 0.000 0.631 179 A CB -0.574 18.402 19.000 -0.041 0.000 0.814 179 A HN 0.497 nan 8.150 nan 0.000 0.446 180 R N -0.576 119.854 120.500 -0.117 0.000 2.075 180 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 180 R C 1.952 178.240 176.300 -0.019 0.000 1.126 180 R CA 1.583 57.569 56.100 -0.190 0.000 0.963 180 R CB -0.367 29.632 30.300 -0.501 0.000 0.858 180 R HN 0.309 nan 8.270 nan 0.000 0.435 181 V N 0.910 120.908 119.914 0.140 0.000 2.261 181 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 181 V C 2.347 178.514 176.094 0.121 0.000 1.047 181 V CA 2.023 64.464 62.300 0.234 0.000 1.015 181 V CB -0.493 31.467 31.823 0.229 0.000 0.642 181 V HN 0.378 nan 8.190 nan 0.000 0.446 182 R N 0.531 121.076 120.500 0.075 0.000 2.127 182 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 182 R C 2.136 178.457 176.300 0.036 0.000 1.134 182 R CA 1.664 57.795 56.100 0.050 0.000 0.975 182 R CB -0.214 30.107 30.300 0.035 0.000 0.865 182 R HN 0.682 nan 8.270 nan 0.000 0.447 183 K N -1.267 119.146 120.400 0.022 0.000 2.358 183 K HA 0.201 4.521 4.320 -0.000 0.000 0.197 183 K C 0.846 177.455 176.600 0.015 0.000 1.025 183 K CA 0.353 56.646 56.287 0.009 0.000 1.104 183 K CB 0.758 33.251 32.500 -0.011 0.000 0.855 183 K HN -0.174 nan 8.250 nan 0.000 0.531 184 S N 0.976 116.699 115.700 0.038 0.000 2.605 184 S HA 0.100 4.570 4.470 -0.000 0.000 0.217 184 S C 0.340 174.977 174.600 0.061 0.000 0.958 184 S CA 0.598 58.829 58.200 0.052 0.000 0.919 184 S CB 0.387 63.647 63.200 0.099 0.000 0.780 184 S HN 0.563 nan 8.310 nan 0.000 0.507 185 K N 0.614 121.045 120.400 0.051 0.000 3.071 185 K HA -0.148 4.172 4.320 -0.000 0.000 0.262 185 K C 1.106 177.738 176.600 0.052 0.000 0.977 185 K CA 1.283 57.597 56.287 0.044 0.000 0.721 185 K CB -2.938 29.581 32.500 0.032 0.000 1.293 185 K HN 1.475 nan 8.250 nan 0.000 0.475 186 G N -1.454 107.388 108.800 0.070 0.000 2.159 186 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.256 186 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.256 186 G C 0.825 175.772 174.900 0.078 0.000 0.977 186 G CA 0.671 45.812 45.100 0.068 0.000 0.652 186 G HN 0.851 nan 8.290 nan 0.000 0.531 187 K N -0.884 119.577 120.400 0.102 0.000 2.374 187 K HA 0.269 4.589 4.320 -0.000 0.000 0.196 187 K C -0.111 176.607 176.600 0.196 0.000 1.023 187 K CA -0.136 56.220 56.287 0.115 0.000 1.103 187 K CB 0.484 33.040 32.500 0.094 0.000 0.848 187 K HN 0.558 nan 8.250 nan 0.000 0.528 188 Y N 0.485 120.823 120.300 0.064 0.000 2.354 188 Y HA 0.476 5.026 4.550 -0.000 0.000 0.330 188 Y C -1.326 174.646 175.900 0.120 0.000 1.011 188 Y CA -1.279 56.876 58.100 0.092 0.000 1.099 188 Y CB 1.456 39.953 38.460 0.062 0.000 1.179 188 Y HN -0.022 nan 8.280 nan 0.000 0.442 189 A N 5.329 127.965 122.820 -0.307 0.000 2.317 189 A HA 0.571 4.891 4.320 -0.000 0.000 0.327 189 A C -2.255 175.116 177.584 -0.356 0.000 1.178 189 A CA -0.516 51.400 52.037 -0.202 0.000 0.817 189 A CB 0.536 19.473 19.000 -0.106 0.000 1.189 189 A HN 0.691 nan 8.150 nan 0.000 0.489 190 Y N 2.416 122.591 120.300 -0.209 0.000 2.331 190 Y HA 0.580 5.130 4.550 -0.000 0.000 0.338 190 Y C -0.851 175.055 175.900 0.010 0.000 0.992 190 Y CA -1.226 56.828 58.100 -0.075 0.000 1.121 190 Y CB 1.180 39.726 38.460 0.145 0.000 1.184 190 Y HN 0.551 nan 8.280 nan 0.000 0.469 191 L N 8.249 129.281 121.223 -0.317 0.000 2.260 191 L HA 0.559 4.899 4.340 -0.000 0.000 0.289 191 L C -0.505 176.063 176.870 -0.503 0.000 1.057 191 L CA -0.363 54.316 54.840 -0.268 0.000 0.811 191 L CB 0.478 42.508 42.059 -0.048 0.000 1.184 191 L HN 0.676 nan 8.230 nan 0.000 0.429 192 L N -0.171 120.843 121.223 -0.348 0.000 2.630 192 L HA 0.631 4.971 4.340 -0.000 0.000 0.258 192 L C -0.970 175.829 176.870 -0.118 0.000 1.072 192 L CA -1.126 53.547 54.840 -0.279 0.000 0.885 192 L CB 1.856 43.742 42.059 -0.288 0.000 1.502 192 L HN 0.342 nan 8.230 nan 0.000 0.406 193 E N 0.587 120.757 120.200 -0.050 0.000 2.373 193 E HA 0.122 4.472 4.350 -0.000 0.000 0.267 193 E C 0.797 177.420 176.600 0.039 0.000 1.032 193 E CA 0.358 56.741 56.400 -0.028 0.000 0.889 193 E CB 1.437 31.150 29.700 0.023 0.000 0.984 193 E HN 0.744 nan 8.360 nan 0.000 0.425 194 S N 1.684 117.379 115.700 -0.007 0.000 2.400 194 S HA -0.252 4.218 4.470 -0.000 0.000 0.232 194 S C 1.949 176.633 174.600 0.140 0.000 1.025 194 S CA 1.814 60.036 58.200 0.037 0.000 0.993 194 S CB -0.792 62.395 63.200 -0.022 0.000 0.808 194 S HN 0.724 nan 8.310 nan 0.000 0.478 195 T N 0.285 114.940 114.554 0.169 0.000 2.746 195 T HA 0.006 4.355 4.350 -0.000 0.000 0.267 195 T C 1.809 176.868 174.700 0.598 0.000 1.039 195 T CA 1.417 63.726 62.100 0.348 0.000 1.142 195 T CB -0.574 68.529 68.868 0.391 0.000 0.866 195 T HN 0.347 nan 8.240 nan 0.000 0.444 196 M N 1.280 121.149 119.600 0.448 0.000 2.200 196 M HA 0.053 4.533 4.480 -0.000 0.000 0.265 196 M C 2.488 178.993 176.300 0.343 0.000 1.066 196 M CA 1.045 56.581 55.300 0.392 0.000 1.127 196 M CB -0.351 32.446 32.600 0.328 0.000 1.379 196 M HN 0.199 nan 8.290 nan 0.000 0.420 197 N N 0.565 119.428 118.700 0.271 0.000 2.142 197 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 197 N C 1.358 177.005 175.510 0.230 0.000 1.023 197 N CA 1.567 54.745 53.050 0.213 0.000 0.852 197 N CB 0.014 38.585 38.487 0.140 0.000 0.998 197 N HN 0.390 nan 8.380 nan 0.000 0.424 198 E N -1.251 119.126 120.200 0.296 0.000 2.106 198 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 198 E C 1.581 178.401 176.600 0.367 0.000 0.984 198 E CA 0.734 57.338 56.400 0.340 0.000 0.806 198 E CB -0.209 29.729 29.700 0.397 0.000 0.750 198 E HN 0.444 nan 8.360 nan 0.000 0.458 199 Y N 1.278 121.723 120.300 0.242 0.000 2.114 199 Y HA -0.227 4.322 4.550 -0.000 0.000 0.284 199 Y C 1.906 177.790 175.900 -0.027 0.000 1.143 199 Y CA 1.345 59.385 58.100 -0.100 0.000 1.135 199 Y CB -0.043 38.165 38.460 -0.419 0.000 0.980 199 Y HN -0.024 nan 8.280 nan 0.000 0.499 200 I N 0.767 121.341 120.570 0.006 0.000 2.394 200 I HA -0.246 3.924 4.170 -0.000 0.000 0.251 200 I C 2.361 178.439 176.117 -0.066 0.000 1.136 200 I CA 1.546 62.809 61.300 -0.062 0.000 1.425 200 I CB -1.367 36.702 38.000 0.115 0.000 1.079 200 I HN 0.423 nan 8.210 nan 0.000 0.425 201 E N 0.648 120.856 120.200 0.014 0.000 2.160 201 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 201 E C 1.291 177.890 176.600 -0.003 0.000 0.991 201 E CA 0.939 57.360 56.400 0.034 0.000 0.810 201 E CB 0.245 30.000 29.700 0.091 0.000 0.742 201 E HN 0.416 nan 8.360 nan 0.000 0.466 202 Q N 0.422 120.189 119.800 -0.056 0.000 2.222 202 Q HA 0.110 4.450 4.340 -0.000 0.000 0.206 202 Q C -0.456 175.451 176.000 -0.156 0.000 0.877 202 Q CA 0.180 55.946 55.803 -0.062 0.000 0.958 202 Q CB 0.646 29.386 28.738 0.003 0.000 1.075 202 Q HN 0.044 nan 8.270 nan 0.000 0.483 203 R N 0.606 120.991 120.500 -0.191 0.000 2.562 203 R HA 0.400 4.740 4.340 -0.000 0.000 0.298 203 R C -0.049 176.200 176.300 -0.085 0.000 0.961 203 R CA -0.742 55.247 56.100 -0.184 0.000 0.881 203 R CB 1.352 31.479 30.300 -0.288 0.000 1.159 203 R HN -0.040 nan 8.270 nan 0.000 0.450 204 K N 2.314 122.681 120.400 -0.055 0.000 2.527 204 K HA 0.005 4.325 4.320 -0.000 0.000 0.278 204 K C -1.389 175.201 176.600 -0.018 0.000 0.981 204 K CA -0.705 55.568 56.287 -0.025 0.000 1.009 204 K CB 0.305 32.796 32.500 -0.014 0.000 0.895 204 K HN 0.239 nan 8.250 nan 0.000 0.493 205 P HA 0.073 nan 4.420 nan 0.000 0.245 205 P C -0.781 176.520 177.300 0.002 0.000 1.212 205 P CA 0.036 63.136 63.100 0.001 0.000 0.774 205 P CB -0.031 31.674 31.700 0.008 0.000 0.999 206 c N 0.373 118.971 118.600 -0.003 0.000 4.454 206 c HA -0.101 4.469 4.570 -0.000 0.000 0.301 206 c C 1.022 175.120 174.090 0.014 0.000 1.366 206 c CA 0.719 57.050 56.329 0.002 0.000 2.016 206 c CB -2.915 39.596 42.510 0.002 0.000 1.253 206 c HN 0.507 nan 8.230 nan 0.000 0.770 207 D N -0.510 119.901 120.400 0.020 0.000 2.469 207 D HA 0.164 4.804 4.640 -0.000 0.000 0.215 207 D C 0.542 176.865 176.300 0.038 0.000 1.154 207 D CA 0.812 54.828 54.000 0.027 0.000 0.832 207 D CB 0.085 40.901 40.800 0.027 0.000 1.008 207 D HN 0.699 nan 8.370 nan 0.000 0.506 208 T N -2.796 111.784 114.554 0.043 0.000 2.940 208 T HA 0.727 5.077 4.350 -0.000 0.000 0.288 208 T C -0.320 174.414 174.700 0.056 0.000 1.045 208 T CA -0.924 61.211 62.100 0.059 0.000 1.018 208 T CB 2.568 71.483 68.868 0.078 0.000 1.151 208 T HN 0.062 nan 8.240 nan 0.000 0.529 209 M N 1.116 120.753 119.600 0.062 0.000 2.413 209 M HA 0.429 4.909 4.480 -0.000 0.000 0.287 209 M C -1.539 174.797 176.300 0.060 0.000 1.186 209 M CA -0.737 54.597 55.300 0.056 0.000 0.927 209 M CB 2.417 35.042 32.600 0.042 0.000 1.715 209 M HN 0.889 nan 8.290 nan 0.000 0.478 210 K N 3.621 124.058 120.400 0.061 0.000 2.234 210 K HA 0.643 4.963 4.320 -0.000 0.000 0.282 210 K C -1.315 175.305 176.600 0.033 0.000 1.039 210 K CA -0.554 55.764 56.287 0.052 0.000 0.928 210 K CB 0.914 33.452 32.500 0.063 0.000 1.039 210 K HN 0.531 nan 8.250 nan 0.000 0.470 211 V N 0.515 120.441 119.914 0.020 0.000 2.914 211 V HA 0.878 4.998 4.120 -0.000 0.000 0.314 211 V C 0.160 176.256 176.094 0.003 0.000 1.084 211 V CA 0.048 62.355 62.300 0.010 0.000 0.963 211 V CB 0.761 32.587 31.823 0.005 0.000 1.025 211 V HN 1.117 nan 8.190 nan 0.000 0.432 212 G N 1.790 110.592 108.800 0.003 0.000 2.796 212 G HA2 0.333 4.293 3.960 -0.000 0.000 0.226 212 G HA3 0.333 4.293 3.960 -0.000 0.000 0.226 212 G C 0.229 175.130 174.900 0.001 0.000 1.381 212 G CA 0.038 45.140 45.100 0.003 0.000 0.867 212 G HN 2.132 nan 8.290 nan 0.000 0.552 213 G N -0.653 108.148 108.800 0.002 0.000 2.535 213 G HA2 0.555 4.514 3.960 -0.000 0.000 0.303 213 G HA3 0.555 4.514 3.960 -0.000 0.000 0.303 213 G C 0.050 174.937 174.900 -0.021 0.000 1.237 213 G CA -0.176 44.919 45.100 -0.008 0.000 0.986 213 G HN 0.855 nan 8.290 nan 0.000 0.494 214 N N -0.839 117.835 118.700 -0.044 0.000 2.482 214 N HA 0.151 4.891 4.740 -0.000 0.000 0.260 214 N C 0.925 176.382 175.510 -0.087 0.000 1.236 214 N CA -0.598 52.400 53.050 -0.087 0.000 0.938 214 N CB 1.568 39.987 38.487 -0.114 0.000 1.128 214 N HN 0.125 nan 8.380 nan 0.000 0.448 215 L N 0.320 121.436 121.223 -0.179 0.000 2.509 215 L HA 0.107 4.446 4.340 -0.000 0.000 0.222 215 L C 0.496 177.232 176.870 -0.223 0.000 1.123 215 L CA 0.954 55.678 54.840 -0.194 0.000 0.856 215 L CB -0.684 41.065 42.059 -0.516 0.000 0.985 215 L HN 0.679 nan 8.230 nan 0.000 0.456 216 D N -3.860 116.370 120.400 -0.282 0.000 2.779 216 D HA 0.369 5.009 4.640 -0.000 0.000 0.331 216 D C -0.908 175.281 176.300 -0.186 0.000 1.331 216 D CA -0.666 53.212 54.000 -0.204 0.000 0.866 216 D CB 1.028 41.649 40.800 -0.299 0.000 1.409 216 D HN -0.264 nan 8.370 nan 0.000 0.486 217 S N -0.928 114.681 115.700 -0.152 0.000 2.677 217 S HA 0.672 5.142 4.470 -0.000 0.000 0.283 217 S C -0.706 173.790 174.600 -0.173 0.000 1.159 217 S CA -0.945 57.159 58.200 -0.159 0.000 1.001 217 S CB 1.503 64.634 63.200 -0.116 0.000 1.032 217 S HN 0.695 nan 8.310 nan 0.000 0.487 218 K N 0.881 121.143 120.400 -0.229 0.000 2.395 218 K HA 0.863 5.183 4.320 -0.000 0.000 0.272 218 K C -0.556 175.839 176.600 -0.341 0.000 0.984 218 K CA -1.285 54.850 56.287 -0.253 0.000 0.816 218 K CB 0.854 33.206 32.500 -0.247 0.000 1.504 218 K HN 0.627 nan 8.250 nan 0.000 0.375 219 G N -0.229 108.343 108.800 -0.381 0.000 2.690 219 G HA2 0.565 4.525 3.960 -0.000 0.000 0.291 219 G HA3 0.565 4.525 3.960 -0.000 0.000 0.291 219 G C -1.988 172.619 174.900 -0.488 0.000 1.403 219 G CA -0.592 44.225 45.100 -0.472 0.000 0.864 219 G HN 0.283 nan 8.290 nan 0.000 0.480 220 Y N -0.143 119.834 120.300 -0.539 0.000 2.323 220 Y HA 0.666 5.216 4.550 -0.000 0.000 0.331 220 Y C 0.922 176.435 175.900 -0.645 0.000 1.092 220 Y CA -0.883 56.833 58.100 -0.640 0.000 1.150 220 Y CB 1.992 39.894 38.460 -0.929 0.000 1.200 220 Y HN 0.687 nan 8.280 nan 0.000 0.472 221 G N 2.473 111.256 108.800 -0.029 0.000 2.498 221 G HA2 0.635 4.594 3.960 -0.000 0.000 0.312 221 G HA3 0.635 4.594 3.960 -0.000 0.000 0.312 221 G C -1.112 174.150 174.900 0.603 0.000 1.230 221 G CA -0.963 44.311 45.100 0.289 0.000 0.968 221 G HN 0.567 nan 8.290 nan 0.000 0.481 222 I N 1.178 122.071 120.570 0.539 0.000 2.441 222 I HA 0.410 4.580 4.170 -0.000 0.000 0.287 222 I C 0.725 176.955 176.117 0.188 0.000 1.049 222 I CA -0.258 61.234 61.300 0.320 0.000 1.381 222 I CB 1.462 39.570 38.000 0.180 0.000 1.409 222 I HN 0.484 nan 8.210 nan 0.000 0.523 223 A N 4.990 127.821 122.820 0.017 0.000 2.337 223 A HA 0.820 5.140 4.320 -0.000 0.000 0.329 223 A C -0.141 177.313 177.584 -0.217 0.000 1.146 223 A CA -0.424 51.448 52.037 -0.276 0.000 0.800 223 A CB 1.192 19.882 19.000 -0.516 0.000 1.220 223 A HN 0.738 nan 8.150 nan 0.000 0.472 224 T N -0.086 114.317 114.554 -0.251 0.000 2.906 224 T HA 0.756 5.106 4.350 -0.000 0.000 0.295 224 T C -3.171 171.392 174.700 -0.229 0.000 1.075 224 T CA -2.184 59.797 62.100 -0.198 0.000 1.005 224 T CB 1.485 70.268 68.868 -0.141 0.000 1.136 224 T HN 0.312 nan 8.240 nan 0.000 0.498 225 P HA 0.116 nan 4.420 nan 0.000 0.267 225 P C -0.116 177.081 177.300 -0.170 0.000 1.200 225 P CA -0.394 62.589 63.100 -0.196 0.000 0.772 225 P CB 0.354 31.960 31.700 -0.156 0.000 0.855 226 K N 2.184 122.480 120.400 -0.174 0.000 2.504 226 K HA 0.006 4.326 4.320 -0.000 0.000 0.278 226 K C 1.486 178.028 176.600 -0.097 0.000 1.025 226 K CA 1.592 57.800 56.287 -0.132 0.000 1.093 226 K CB -0.787 31.639 32.500 -0.123 0.000 0.873 226 K HN 0.889 nan 8.250 nan 0.000 0.483 227 G N 2.223 110.976 108.800 -0.078 0.000 2.168 227 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.257 227 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.257 227 G C 0.247 175.112 174.900 -0.060 0.000 0.997 227 G CA 0.837 45.902 45.100 -0.058 0.000 0.708 227 G HN 0.668 nan 8.290 nan 0.000 0.520 228 S N -0.040 115.614 115.700 -0.075 0.000 2.562 228 S HA 0.501 4.971 4.470 -0.000 0.000 0.281 228 S C 2.007 176.570 174.600 -0.060 0.000 1.333 228 S CA 0.832 58.987 58.200 -0.076 0.000 1.052 228 S CB 0.998 64.139 63.200 -0.099 0.000 0.884 228 S HN 1.453 nan 8.310 nan 0.000 0.506 229 S N 5.210 120.878 115.700 -0.054 0.000 2.402 229 S HA -0.083 4.387 4.470 -0.000 0.000 0.229 229 S C 1.900 176.479 174.600 -0.035 0.000 1.021 229 S CA 0.874 59.052 58.200 -0.037 0.000 0.974 229 S CB -0.801 62.381 63.200 -0.031 0.000 0.800 229 S HN 0.743 nan 8.310 nan 0.000 0.484 230 L N 1.664 122.850 121.223 -0.062 0.000 2.129 230 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 230 L C 2.890 179.745 176.870 -0.024 0.000 1.087 230 L CA 1.150 55.954 54.840 -0.060 0.000 0.757 230 L CB -1.343 40.632 42.059 -0.140 0.000 0.896 230 L HN 0.566 nan 8.230 nan 0.000 0.434 231 G N 0.148 108.927 108.800 -0.035 0.000 2.529 231 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.219 231 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.219 231 G C 1.309 176.213 174.900 0.007 0.000 1.177 231 G CA 1.316 46.404 45.100 -0.020 0.000 0.773 231 G HN 0.405 nan 8.290 nan 0.000 0.573 232 N N 1.262 119.966 118.700 0.007 0.000 2.043 232 N HA -0.056 4.684 4.740 -0.000 0.000 0.193 232 N C 2.405 177.934 175.510 0.031 0.000 1.037 232 N CA 2.197 55.258 53.050 0.018 0.000 0.851 232 N CB -0.578 37.918 38.487 0.014 0.000 1.027 232 N HN 0.280 nan 8.380 nan 0.000 0.422 233 A N -0.130 122.715 122.820 0.041 0.000 1.898 233 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 233 A C 2.506 180.132 177.584 0.070 0.000 1.181 233 A CA 1.542 53.616 52.037 0.062 0.000 0.620 233 A CB -0.873 18.178 19.000 0.086 0.000 0.819 233 A HN 0.198 nan 8.150 nan 0.000 0.442 234 V N 0.847 120.805 119.914 0.074 0.000 2.295 234 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 234 V C 2.464 178.592 176.094 0.057 0.000 1.049 234 V CA 2.387 64.732 62.300 0.076 0.000 1.024 234 V CB -1.067 30.798 31.823 0.070 0.000 0.648 234 V HN 0.781 nan 8.190 nan 0.000 0.447 235 N N 0.279 119.011 118.700 0.053 0.000 2.069 235 N HA -0.172 4.568 4.740 -0.000 0.000 0.191 235 N C 1.691 177.224 175.510 0.039 0.000 1.031 235 N CA 1.764 54.846 53.050 0.054 0.000 0.852 235 N CB -0.324 38.192 38.487 0.048 0.000 1.018 235 N HN 0.442 nan 8.380 nan 0.000 0.423 236 L N -0.293 120.949 121.223 0.031 0.000 2.042 236 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 236 L C 2.476 179.345 176.870 -0.002 0.000 1.076 236 L CA 1.270 56.122 54.840 0.020 0.000 0.749 236 L CB -0.718 41.357 42.059 0.027 0.000 0.893 236 L HN 0.273 nan 8.230 nan 0.000 0.432 237 A N -0.270 122.547 122.820 -0.005 0.000 1.902 237 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 237 A C 2.342 179.868 177.584 -0.097 0.000 1.181 237 A CA 1.808 53.801 52.037 -0.074 0.000 0.623 237 A CB -0.813 18.168 19.000 -0.033 0.000 0.818 237 A HN 0.198 nan 8.150 nan 0.000 0.443 238 V N 0.262 120.165 119.914 -0.018 0.000 2.295 238 V HA -0.274 3.845 4.120 -0.000 0.000 0.246 238 V C 2.580 178.680 176.094 0.011 0.000 1.049 238 V CA 1.995 64.308 62.300 0.020 0.000 1.024 238 V CB -0.807 31.079 31.823 0.105 0.000 0.648 238 V HN 0.579 nan 8.190 nan 0.000 0.447 239 L N -0.201 121.027 121.223 0.009 0.000 2.042 239 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 239 L C 2.580 179.437 176.870 -0.021 0.000 1.076 239 L CA 2.160 57.002 54.840 0.005 0.000 0.749 239 L CB -0.662 41.402 42.059 0.009 0.000 0.893 239 L HN 0.323 nan 8.230 nan 0.000 0.432 240 K N 0.772 121.137 120.400 -0.058 0.000 2.026 240 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 240 K C 2.086 178.618 176.600 -0.113 0.000 1.048 240 K CA 1.305 57.539 56.287 -0.089 0.000 0.929 240 K CB -0.210 32.205 32.500 -0.141 0.000 0.713 240 K HN 0.145 nan 8.250 nan 0.000 0.439 241 L N 0.478 121.601 121.223 -0.166 0.000 2.042 241 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 241 L C 2.660 179.513 176.870 -0.027 0.000 1.076 241 L CA 1.666 56.435 54.840 -0.119 0.000 0.749 241 L CB -0.808 41.182 42.059 -0.116 0.000 0.893 241 L HN 0.370 nan 8.230 nan 0.000 0.432 242 S N -0.086 115.614 115.700 0.000 0.000 2.356 242 S HA -0.212 4.258 4.470 -0.000 0.000 0.223 242 S C 1.822 176.434 174.600 0.020 0.000 1.032 242 S CA 1.554 59.773 58.200 0.032 0.000 1.005 242 S CB -0.094 63.132 63.200 0.043 0.000 0.867 242 S HN 0.443 nan 8.310 nan 0.000 0.449 243 E N -0.009 120.195 120.200 0.007 0.000 2.204 243 E HA -0.064 4.285 4.350 -0.000 0.000 0.194 243 E C 2.469 179.075 176.600 0.010 0.000 0.989 243 E CA 1.070 57.475 56.400 0.008 0.000 0.824 243 E CB -0.256 29.446 29.700 0.004 0.000 0.756 243 E HN 0.775 nan 8.360 nan 0.000 0.477 244 Q N 0.126 119.929 119.800 0.005 0.000 2.444 244 Q HA 0.171 4.511 4.340 -0.000 0.000 0.206 244 Q C 1.605 177.618 176.000 0.022 0.000 0.948 244 Q CA 0.877 56.689 55.803 0.014 0.000 0.946 244 Q CB -0.167 28.580 28.738 0.015 0.000 1.027 244 Q HN 0.424 nan 8.270 nan 0.000 0.513 245 G N -0.534 108.281 108.800 0.025 0.000 2.159 245 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.256 245 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.256 245 G C 0.972 175.899 174.900 0.044 0.000 0.977 245 G CA 0.695 45.816 45.100 0.036 0.000 0.652 245 G HN 0.972 nan 8.290 nan 0.000 0.531 246 L N 0.259 121.503 121.223 0.034 0.000 2.141 246 L HA 0.290 4.630 4.340 -0.000 0.000 0.209 246 L C 2.660 179.559 176.870 0.048 0.000 1.094 246 L CA 2.135 56.994 54.840 0.032 0.000 0.763 246 L CB -0.204 41.859 42.059 0.007 0.000 0.908 246 L HN 0.386 nan 8.230 nan 0.000 0.437 247 L N -0.805 120.463 121.223 0.076 0.000 2.093 247 L HA -0.157 4.182 4.340 -0.000 0.000 0.208 247 L C 2.174 179.171 176.870 0.211 0.000 1.085 247 L CA 1.034 55.970 54.840 0.160 0.000 0.755 247 L CB -0.876 41.308 42.059 0.209 0.000 0.904 247 L HN 0.283 nan 8.230 nan 0.000 0.435 248 D N 0.343 120.827 120.400 0.141 0.000 2.117 248 D HA -0.196 4.444 4.640 -0.000 0.000 0.197 248 D C 2.093 178.482 176.300 0.148 0.000 0.987 248 D CA 1.157 55.236 54.000 0.130 0.000 0.829 248 D CB 0.021 40.872 40.800 0.086 0.000 0.961 248 D HN 0.236 nan 8.370 nan 0.000 0.460 249 K N 0.658 121.129 120.400 0.119 0.000 2.032 249 K HA -0.106 4.214 4.320 -0.000 0.000 0.209 249 K C 2.358 179.048 176.600 0.151 0.000 1.048 249 K CA 0.771 57.122 56.287 0.107 0.000 0.927 249 K CB -0.143 32.399 32.500 0.069 0.000 0.712 249 K HN 0.066 nan 8.250 nan 0.000 0.441 250 L N 0.556 121.887 121.223 0.180 0.000 2.083 250 L HA -0.193 4.146 4.340 -0.000 0.000 0.209 250 L C 2.515 179.725 176.870 0.566 0.000 1.083 250 L CA 1.150 56.162 54.840 0.287 0.000 0.752 250 L CB -0.356 41.705 42.059 0.003 0.000 0.899 250 L HN 0.174 nan 8.230 nan 0.000 0.433 251 K N 0.572 121.277 120.400 0.508 0.000 2.026 251 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 251 K C 1.890 178.704 176.600 0.357 0.000 1.048 251 K CA 1.504 58.014 56.287 0.371 0.000 0.929 251 K CB -0.113 32.439 32.500 0.086 0.000 0.713 251 K HN 0.184 nan 8.250 nan 0.000 0.439 252 N N 0.803 119.682 118.700 0.299 0.000 2.069 252 N HA -0.194 4.546 4.740 -0.000 0.000 0.191 252 N C 1.585 177.227 175.510 0.220 0.000 1.031 252 N CA 1.351 54.584 53.050 0.304 0.000 0.852 252 N CB -0.267 38.350 38.487 0.217 0.000 1.018 252 N HN 0.308 nan 8.380 nan 0.000 0.423 253 K N -0.343 120.134 120.400 0.129 0.000 2.057 253 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 253 K C 1.415 177.889 176.600 -0.209 0.000 1.049 253 K CA 1.257 57.476 56.287 -0.113 0.000 0.931 253 K CB -0.114 32.226 32.500 -0.268 0.000 0.714 253 K HN 0.226 nan 8.250 nan 0.000 0.440 254 W N -1.278 120.166 121.300 0.240 0.000 3.114 254 W HA 0.115 4.775 4.660 -0.000 0.000 0.279 254 W C 1.760 178.287 176.519 0.014 0.000 1.277 254 W CA -0.788 56.633 57.345 0.127 0.000 1.630 254 W CB 0.217 29.750 29.460 0.121 0.000 1.087 254 W HN 0.167 nan 8.180 nan 0.000 0.637 255 W N -2.200 119.108 121.300 0.014 0.000 3.008 255 W HA -0.009 4.651 4.660 -0.000 0.000 0.259 255 W C 1.378 177.735 176.519 -0.270 0.000 1.045 255 W CA 0.733 57.916 57.345 -0.271 0.000 1.814 255 W CB -0.611 28.284 29.460 -0.941 0.000 1.089 255 W HN -0.159 nan 8.180 nan 0.000 0.606 256 Y N 0.276 120.785 120.300 0.349 0.000 2.559 256 Y HA 0.033 4.583 4.550 -0.000 0.000 0.279 256 Y C 1.900 177.864 175.900 0.106 0.000 1.117 256 Y CA 0.161 58.379 58.100 0.197 0.000 1.263 256 Y CB -1.063 37.500 38.460 0.171 0.000 1.230 256 Y HN -0.222 nan 8.280 nan 0.000 0.528 257 D N 0.528 121.052 120.400 0.206 0.000 2.265 257 D HA -0.131 4.509 4.640 -0.000 0.000 0.208 257 D C 1.642 177.970 176.300 0.047 0.000 0.977 257 D CA 1.251 55.303 54.000 0.086 0.000 0.871 257 D CB 0.012 40.818 40.800 0.009 0.000 0.925 257 D HN 0.314 nan 8.370 nan 0.000 0.485 258 K N 0.219 120.653 120.400 0.056 0.000 2.284 258 K HA 0.107 4.427 4.320 -0.000 0.000 0.198 258 K C 1.188 177.806 176.600 0.030 0.000 1.048 258 K CA 0.121 56.424 56.287 0.027 0.000 0.987 258 K CB 0.087 32.613 32.500 0.042 0.000 0.800 258 K HN 0.037 nan 8.250 nan 0.000 0.486 259 G N 2.229 111.068 108.800 0.065 0.000 2.368 259 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.247 259 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.247 259 G C 0.115 175.026 174.900 0.018 0.000 0.855 259 G CA 0.327 45.459 45.100 0.053 0.000 0.943 259 G HN 0.361 nan 8.290 nan 0.000 0.374 260 E N 0.513 120.707 120.200 -0.009 0.000 2.514 260 E HA 0.099 4.449 4.350 -0.000 0.000 0.215 260 E C 0.651 177.249 176.600 -0.004 0.000 0.946 260 E CA -0.204 56.189 56.400 -0.011 0.000 1.038 260 E CB 0.553 30.235 29.700 -0.031 0.000 1.069 260 E HN 0.530 nan 8.360 nan 0.000 0.503 261 c N 0.000 118.601 118.600 0.002 0.000 2.653 261 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 261 c CA 0.000 56.334 56.329 0.009 0.000 1.963 261 c CB 0.000 42.514 42.510 0.007 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568