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 2vnk_1_B DATA FIRST_RESID 16 DATA SEQUENCE PDAQTVTSVR HWTDTLFSFR VTRPQTLRFR SGEFVMIGLL DDNGKPIMRA DATA SEQUENCE YSIASPAWDE ELEFYSIKVP DGPLTSRLQH IKVGEQIILR PKPVGTLVID DATA SEQUENCE ALLPGKRLWF LATGTGIAPF ASLMREPEAY EKFDEVIMMH ACRTVAELEY DATA SEQUENCE GRQLVEALQE DPLIGELVEG KLKYYPTTTR EEFHHMGRIT DNLASGKVFE DATA SEQUENCE DLGIAPMNPE TDRAMVCGSL AFNVDVMKVL ESYGLREGAN SEPREFVVEK DATA SEQUENCE AFVG 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 16 P HA 0.000 nan 4.420 nan 0.000 0.216 16 P C 0.000 177.302 177.300 0.003 0.000 1.155 16 P CA 0.000 63.101 63.100 0.002 0.000 0.800 16 P CB 0.000 31.701 31.700 0.001 0.000 0.726 17 D N -0.053 120.351 120.400 0.007 0.000 2.701 17 D HA -0.110 4.442 4.640 -0.148 0.000 0.235 17 D C 0.360 176.666 176.300 0.010 0.000 1.155 17 D CA 1.675 55.681 54.000 0.010 0.000 0.649 17 D CB -0.971 39.834 40.800 0.008 0.000 1.050 17 D HN 0.804 nan 8.370 nan 0.000 0.425 18 A N 0.558 123.384 122.820 0.009 0.000 2.401 18 A HA 0.428 4.660 4.320 -0.148 0.000 0.259 18 A C 0.594 178.190 177.584 0.021 0.000 1.103 18 A CA -0.069 51.973 52.037 0.009 0.000 0.789 18 A CB 0.890 19.894 19.000 0.006 0.000 1.035 18 A HN 0.080 nan 8.150 nan 0.000 0.491 19 Q N 0.591 120.408 119.800 0.028 0.000 2.413 19 Q HA 0.535 4.787 4.340 -0.148 0.000 0.276 19 Q C -0.921 175.108 176.000 0.049 0.000 1.099 19 Q CA -0.427 55.404 55.803 0.047 0.000 0.814 19 Q CB 2.046 30.828 28.738 0.072 0.000 1.379 19 Q HN 0.695 nan 8.270 nan 0.000 0.436 20 T N 0.382 114.969 114.554 0.056 0.000 2.824 20 T HA 0.416 4.677 4.350 -0.148 0.000 0.280 20 T C 0.106 174.853 174.700 0.078 0.000 0.995 20 T CA -0.521 61.610 62.100 0.051 0.000 1.009 20 T CB 1.229 70.121 68.868 0.040 0.000 0.955 20 T HN 0.227 nan 8.240 nan 0.000 0.452 21 V N 3.981 123.938 119.914 0.071 0.000 2.521 21 V HA 0.169 4.201 4.120 -0.148 0.000 0.286 21 V C 1.651 177.801 176.094 0.094 0.000 1.034 21 V CA 0.298 62.662 62.300 0.108 0.000 1.045 21 V CB 0.783 32.640 31.823 0.056 0.000 0.974 21 V HN 1.200 nan 8.190 nan 0.000 0.480 22 T N -0.408 114.216 114.554 0.117 0.000 2.990 22 T HA 0.231 4.493 4.350 -0.148 0.000 0.250 22 T C 0.502 175.258 174.700 0.094 0.000 1.041 22 T CA 0.443 62.597 62.100 0.090 0.000 1.010 22 T CB 0.297 69.214 68.868 0.083 0.000 1.003 22 T HN 0.809 nan 8.240 nan 0.000 0.499 23 S N -0.236 115.540 115.700 0.126 0.000 2.552 23 S HA 0.691 5.073 4.470 -0.148 0.000 0.272 23 S C -1.656 173.047 174.600 0.171 0.000 1.150 23 S CA -0.816 57.457 58.200 0.121 0.000 0.849 23 S CB 1.996 65.260 63.200 0.107 0.000 1.113 23 S HN 0.240 nan 8.310 nan 0.000 0.458 24 V N 1.177 121.172 119.914 0.134 0.000 2.760 24 V HA 0.834 4.866 4.120 -0.148 0.000 0.309 24 V C -0.725 175.403 176.094 0.056 0.000 1.077 24 V CA -0.643 61.742 62.300 0.142 0.000 0.910 24 V CB 2.069 33.951 31.823 0.097 0.000 1.008 24 V HN 1.026 nan 8.190 nan 0.000 0.424 25 R N 2.190 122.685 120.500 -0.008 0.000 2.483 25 R HA 0.477 4.728 4.340 -0.148 0.000 0.303 25 R C -0.948 175.098 176.300 -0.422 0.000 0.987 25 R CA -0.345 55.623 56.100 -0.220 0.000 0.881 25 R CB 0.767 30.908 30.300 -0.266 0.000 1.177 25 R HN 0.831 nan 8.270 nan 0.000 0.451 26 H N 3.697 122.594 119.070 -0.288 0.000 2.562 26 H HA 0.080 4.548 4.556 -0.147 0.000 0.314 26 H C -0.063 175.067 175.328 -0.329 0.000 1.079 26 H CA 0.149 56.096 56.048 -0.167 0.000 1.349 26 H CB 1.007 30.721 29.762 -0.080 0.000 1.432 26 H HN 0.687 nan 8.280 nan 0.000 0.479 27 W N 1.775 123.228 121.300 0.255 0.000 2.644 27 W HA -0.039 4.532 4.660 -0.149 0.000 0.279 27 W C 1.057 177.682 176.519 0.177 0.000 1.164 27 W CA 0.634 58.109 57.345 0.218 0.000 1.457 27 W CB 0.550 30.163 29.460 0.256 0.000 1.087 27 W HN 0.503 nan 8.180 nan 0.000 0.573 28 T N -3.567 111.212 114.554 0.375 0.000 2.654 28 T HA 0.175 4.437 4.350 -0.148 0.000 0.289 28 T C 0.237 175.054 174.700 0.194 0.000 1.062 28 T CA 0.078 62.317 62.100 0.232 0.000 1.041 28 T CB 1.534 70.516 68.868 0.190 0.000 1.417 28 T HN -0.013 nan 8.240 nan 0.000 0.510 29 D N 0.097 120.569 120.400 0.121 0.000 2.310 29 D HA -0.058 4.494 4.640 -0.148 0.000 0.212 29 D C 1.521 177.876 176.300 0.092 0.000 0.965 29 D CA 1.658 55.707 54.000 0.082 0.000 0.879 29 D CB -0.171 40.653 40.800 0.039 0.000 0.921 29 D HN 0.731 nan 8.370 nan 0.000 0.510 30 T N -2.507 112.111 114.554 0.106 0.000 3.084 30 T HA 0.340 4.602 4.350 -0.148 0.000 0.270 30 T C 0.347 175.106 174.700 0.098 0.000 1.008 30 T CA -0.582 61.567 62.100 0.082 0.000 0.900 30 T CB -0.043 68.838 68.868 0.022 0.000 1.084 30 T HN 0.045 nan 8.240 nan 0.000 0.538 31 L N 2.041 123.376 121.223 0.187 0.000 2.470 31 L HA 0.759 5.010 4.340 -0.148 0.000 0.268 31 L C -1.377 175.726 176.870 0.389 0.000 0.964 31 L CA -1.356 53.568 54.840 0.140 0.000 0.839 31 L CB 2.182 44.311 42.059 0.116 0.000 1.276 31 L HN 0.350 nan 8.230 nan 0.000 0.403 32 F N 0.589 120.586 119.950 0.078 0.000 2.645 32 F HA 0.883 5.324 4.527 -0.143 0.000 0.310 32 F C -0.512 175.412 175.800 0.206 0.000 1.102 32 F CA -0.967 57.091 58.000 0.097 0.000 0.952 32 F CB 1.618 40.449 39.000 -0.282 0.000 1.326 32 F HN 0.355 nan 8.300 nan 0.000 0.456 33 S N 1.469 117.360 115.700 0.318 0.000 2.600 33 S HA 0.949 5.331 4.470 -0.148 0.000 0.300 33 S C -1.131 173.674 174.600 0.341 0.000 1.087 33 S CA -0.622 57.691 58.200 0.188 0.000 0.965 33 S CB 2.105 65.451 63.200 0.243 0.000 1.089 33 S HN 1.261 nan 8.310 nan 0.000 0.496 34 F N -1.731 118.293 119.950 0.123 0.000 2.686 34 F HA 0.815 5.250 4.527 -0.152 0.000 0.311 34 F C -0.933 174.946 175.800 0.132 0.000 1.128 34 F CA -1.383 56.699 58.000 0.137 0.000 0.946 34 F CB 1.263 40.358 39.000 0.157 0.000 1.336 34 F HN 0.620 nan 8.300 nan 0.000 0.457 35 R N 1.134 121.791 120.500 0.262 0.000 2.807 35 R HA 0.867 5.119 4.340 -0.148 0.000 0.276 35 R C -1.311 175.136 176.300 0.244 0.000 0.979 35 R CA -1.225 54.956 56.100 0.136 0.000 0.928 35 R CB 2.677 33.020 30.300 0.071 0.000 1.191 35 R HN 0.795 nan 8.270 nan 0.000 0.471 36 V N -2.260 117.767 119.914 0.189 0.000 3.130 36 V HA 0.605 4.637 4.120 -0.148 0.000 0.310 36 V C 0.158 176.318 176.094 0.110 0.000 1.158 36 V CA -1.037 61.376 62.300 0.189 0.000 1.029 36 V CB 1.832 33.814 31.823 0.264 0.000 1.057 36 V HN 0.924 nan 8.190 nan 0.000 0.436 37 T N 0.440 115.051 114.554 0.094 0.000 2.937 37 T HA 0.287 4.548 4.350 -0.148 0.000 0.316 37 T C 0.071 174.811 174.700 0.066 0.000 1.079 37 T CA -0.249 61.892 62.100 0.069 0.000 1.131 37 T CB 0.476 69.380 68.868 0.060 0.000 1.000 37 T HN 1.014 nan 8.240 nan 0.000 0.549 38 R N 2.431 122.964 120.500 0.055 0.000 2.346 38 R HA 0.369 4.620 4.340 -0.148 0.000 0.311 38 R C -2.642 173.690 176.300 0.054 0.000 0.983 38 R CA -2.307 53.825 56.100 0.054 0.000 0.880 38 R CB 0.714 31.049 30.300 0.058 0.000 1.100 38 R HN 0.492 nan 8.270 nan 0.000 0.453 39 P HA -0.046 nan 4.420 nan 0.000 0.265 39 P C 0.259 177.590 177.300 0.052 0.000 1.193 39 P CA -0.023 63.105 63.100 0.047 0.000 0.765 39 P CB 0.729 32.454 31.700 0.042 0.000 0.823 40 Q N 2.220 122.047 119.800 0.046 0.000 2.181 40 Q HA -0.139 4.112 4.340 -0.148 0.000 0.205 40 Q C 0.933 176.961 176.000 0.048 0.000 0.980 40 Q CA 2.410 58.240 55.803 0.046 0.000 0.862 40 Q CB -1.611 27.149 28.738 0.038 0.000 0.905 40 Q HN 0.545 nan 8.270 nan 0.000 0.429 41 T N -2.082 112.499 114.554 0.045 0.000 3.086 41 T HA 0.295 4.557 4.350 -0.148 0.000 0.250 41 T C 0.880 175.614 174.700 0.056 0.000 1.074 41 T CA -0.495 61.632 62.100 0.044 0.000 0.988 41 T CB -0.008 68.881 68.868 0.035 0.000 0.988 41 T HN 0.171 nan 8.240 nan 0.000 0.530 42 L N 2.729 123.995 121.223 0.071 0.000 2.462 42 L HA 0.327 4.579 4.340 -0.148 0.000 0.272 42 L C -0.310 176.644 176.870 0.141 0.000 1.166 42 L CA -0.097 54.803 54.840 0.099 0.000 0.880 42 L CB 0.287 42.408 42.059 0.103 0.000 1.142 42 L HN 0.175 nan 8.230 nan 0.000 0.473 43 R N 6.237 126.824 120.500 0.145 0.000 2.513 43 R HA 0.506 4.757 4.340 -0.148 0.000 0.301 43 R C -1.001 175.432 176.300 0.222 0.000 0.968 43 R CA -0.439 55.742 56.100 0.135 0.000 0.872 43 R CB 1.971 32.308 30.300 0.063 0.000 1.177 43 R HN 0.538 nan 8.270 nan 0.000 0.444 44 F N -0.943 118.997 119.950 -0.016 0.000 2.664 44 F HA 0.653 5.094 4.527 -0.144 0.000 0.317 44 F C -0.806 174.983 175.800 -0.019 0.000 1.108 44 F CA -1.465 56.519 58.000 -0.027 0.000 0.957 44 F CB 1.366 40.341 39.000 -0.042 0.000 1.365 44 F HN 0.162 nan 8.300 nan 0.000 0.475 45 R N 1.136 121.648 120.500 0.020 0.000 2.393 45 R HA 0.516 4.767 4.340 -0.148 0.000 0.310 45 R C -0.720 175.599 176.300 0.031 0.000 0.968 45 R CA -1.008 55.047 56.100 -0.076 0.000 0.867 45 R CB 1.798 32.108 30.300 0.017 0.000 1.124 45 R HN 0.786 nan 8.270 nan 0.000 0.450 46 S N 1.195 116.838 115.700 -0.095 0.000 2.575 46 S HA 0.158 4.540 4.470 -0.148 0.000 0.295 46 S C 1.262 175.910 174.600 0.079 0.000 1.267 46 S CA 1.061 59.280 58.200 0.031 0.000 1.074 46 S CB 0.788 63.976 63.200 -0.021 0.000 0.829 46 S HN 0.987 nan 8.310 nan 0.000 0.497 47 G N 2.703 111.554 108.800 0.085 0.000 2.278 47 G HA2 -0.171 3.700 3.960 -0.148 0.000 0.210 47 G HA3 -0.171 3.700 3.960 -0.148 0.000 0.210 47 G C -0.177 174.756 174.900 0.056 0.000 1.000 47 G CA -0.365 44.741 45.100 0.010 0.000 0.635 47 G HN 0.625 nan 8.290 nan 0.000 0.495 48 E N 0.153 120.426 120.200 0.122 0.000 2.392 48 E HA 0.545 4.806 4.350 -0.148 0.000 0.259 48 E C 0.121 176.761 176.600 0.067 0.000 1.108 48 E CA -0.132 56.310 56.400 0.070 0.000 0.916 48 E CB 0.529 30.270 29.700 0.068 0.000 0.989 48 E HN 0.545 nan 8.360 nan 0.000 0.432 49 F N -0.525 119.416 119.950 -0.015 0.000 2.556 49 F HA 0.680 5.193 4.527 -0.024 0.000 0.327 49 F C -0.603 175.197 175.800 -0.001 0.000 1.059 49 F CA -1.104 56.891 58.000 -0.008 0.000 0.953 49 F CB 0.727 39.729 39.000 0.002 0.000 1.227 49 F HN 0.179 nan 8.300 nan 0.000 0.478 50 V N -0.074 119.999 119.914 0.265 0.000 3.141 50 V HA 0.579 4.611 4.120 -0.148 0.000 0.312 50 V C -0.641 175.607 176.094 0.257 0.000 1.157 50 V CA -1.302 61.091 62.300 0.155 0.000 1.041 50 V CB 1.947 33.806 31.823 0.059 0.000 1.071 50 V HN 0.896 nan 8.190 nan 0.000 0.441 51 M N 3.547 123.240 119.600 0.156 0.000 2.146 51 M HA 0.590 4.981 4.480 -0.148 0.000 0.357 51 M C -0.335 175.982 176.300 0.029 0.000 1.261 51 M CA -0.081 55.290 55.300 0.119 0.000 1.106 51 M CB 0.446 33.102 32.600 0.094 0.000 1.612 51 M HN 0.897 nan 8.290 nan 0.000 0.470 52 I N -0.358 120.196 120.570 -0.026 0.000 3.023 52 I HA 1.105 5.187 4.170 -0.148 0.000 0.312 52 I C 0.022 176.083 176.117 -0.093 0.000 1.056 52 I CA -0.692 60.523 61.300 -0.143 0.000 1.033 52 I CB 2.595 40.341 38.000 -0.423 0.000 1.233 52 I HN 0.641 nan 8.210 nan 0.000 0.462 53 G N 2.102 110.837 108.800 -0.108 0.000 2.495 53 G HA2 0.585 4.456 3.960 -0.148 0.000 0.294 53 G HA3 0.585 4.456 3.960 -0.148 0.000 0.294 53 G C -1.936 172.920 174.900 -0.073 0.000 1.397 53 G CA -0.860 44.199 45.100 -0.069 0.000 0.790 53 G HN 0.694 nan 8.290 nan 0.000 0.486 54 L N -0.674 120.518 121.223 -0.051 0.000 2.359 54 L HA 0.597 4.848 4.340 -0.148 0.000 0.256 54 L C -0.448 176.405 176.870 -0.029 0.000 1.026 54 L CA -1.012 53.800 54.840 -0.048 0.000 0.828 54 L CB 2.363 44.388 42.059 -0.055 0.000 1.406 54 L HN 0.362 nan 8.230 nan 0.000 0.413 55 L N 1.203 122.411 121.223 -0.026 0.000 2.326 55 L HA 0.235 4.486 4.340 -0.148 0.000 0.278 55 L C -0.271 176.590 176.870 -0.016 0.000 1.092 55 L CA -0.634 54.195 54.840 -0.018 0.000 0.810 55 L CB 1.056 43.105 42.059 -0.016 0.000 1.153 55 L HN 0.637 nan 8.230 nan 0.000 0.439 56 D N 0.655 121.048 120.400 -0.011 0.000 2.398 56 D HA -0.024 4.527 4.640 -0.148 0.000 0.264 56 D C 0.514 176.808 176.300 -0.010 0.000 1.263 56 D CA -0.410 53.585 54.000 -0.009 0.000 1.037 56 D CB 0.520 41.317 40.800 -0.005 0.000 1.101 56 D HN 0.377 nan 8.370 nan 0.000 0.551 57 D N -1.157 119.238 120.400 -0.009 0.000 2.263 57 D HA -0.110 4.442 4.640 -0.148 0.000 0.208 57 D C 0.555 176.849 176.300 -0.009 0.000 0.971 57 D CA 0.838 54.832 54.000 -0.010 0.000 0.867 57 D CB -0.183 40.612 40.800 -0.009 0.000 0.929 57 D HN 0.351 nan 8.370 nan 0.000 0.492 58 N N -0.395 118.301 118.700 -0.007 0.000 2.235 58 N HA 0.136 4.787 4.740 -0.148 0.000 0.209 58 N C 1.169 176.676 175.510 -0.006 0.000 1.122 58 N CA 0.499 53.545 53.050 -0.006 0.000 0.845 58 N CB 1.249 39.733 38.487 -0.005 0.000 1.004 58 N HN 0.143 nan 8.380 nan 0.000 0.499 59 G N 1.012 109.808 108.800 -0.007 0.000 2.153 59 G HA2 -0.270 3.601 3.960 -0.148 0.000 0.252 59 G HA3 -0.270 3.601 3.960 -0.148 0.000 0.252 59 G C -0.057 174.840 174.900 -0.006 0.000 0.994 59 G CA 0.134 45.230 45.100 -0.007 0.000 0.698 59 G HN 0.164 nan 8.290 nan 0.000 0.521 60 K N 0.611 121.008 120.400 -0.005 0.000 2.172 60 K HA 0.436 4.668 4.320 -0.148 0.000 0.276 60 K C -2.588 174.010 176.600 -0.004 0.000 1.013 60 K CA -2.008 54.277 56.287 -0.003 0.000 0.913 60 K CB 1.552 34.052 32.500 -0.001 0.000 1.055 60 K HN 0.029 nan 8.250 nan 0.000 0.461 61 P HA 0.185 nan 4.420 nan 0.000 0.271 61 P C -0.386 176.913 177.300 -0.001 0.000 1.216 61 P CA 0.056 63.154 63.100 -0.003 0.000 0.771 61 P CB 0.380 32.080 31.700 -0.001 0.000 0.864 62 I N 4.130 124.698 120.570 -0.003 0.000 2.330 62 I HA 0.292 4.373 4.170 -0.148 0.000 0.286 62 I C 0.058 176.179 176.117 0.007 0.000 1.025 62 I CA -0.335 60.968 61.300 0.004 0.000 1.197 62 I CB 0.536 38.538 38.000 0.002 0.000 1.358 62 I HN 0.081 nan 8.210 nan 0.000 0.467 63 M N 6.351 125.961 119.600 0.016 0.000 2.336 63 M HA 0.565 4.957 4.480 -0.148 0.000 0.342 63 M C -0.417 175.911 176.300 0.046 0.000 1.128 63 M CA -0.555 54.761 55.300 0.025 0.000 1.016 63 M CB 1.721 34.337 32.600 0.027 0.000 1.665 63 M HN 0.392 nan 8.290 nan 0.000 0.445 64 R N 1.047 121.594 120.500 0.077 0.000 2.673 64 R HA 0.744 4.995 4.340 -0.148 0.000 0.281 64 R C -0.908 175.489 176.300 0.160 0.000 0.991 64 R CA -0.827 55.339 56.100 0.111 0.000 0.896 64 R CB 1.857 32.266 30.300 0.182 0.000 1.201 64 R HN 0.832 nan 8.270 nan 0.000 0.457 65 A N 2.334 125.194 122.820 0.066 0.000 2.440 65 A HA 0.499 4.730 4.320 -0.148 0.000 0.251 65 A C -1.109 176.481 177.584 0.009 0.000 1.089 65 A CA 0.321 52.388 52.037 0.051 0.000 0.779 65 A CB 0.126 18.989 19.000 -0.229 0.000 1.022 65 A HN 0.573 nan 8.150 nan 0.000 0.492 66 Y N 0.677 120.986 120.300 0.016 0.000 2.433 66 Y HA 0.310 4.790 4.550 -0.116 0.000 0.337 66 Y C 0.434 176.448 175.900 0.189 0.000 1.026 66 Y CA -0.259 57.864 58.100 0.039 0.000 1.037 66 Y CB 2.241 40.669 38.460 -0.053 0.000 1.245 66 Y HN 0.681 nan 8.280 nan 0.000 0.443 67 S N 4.075 119.895 115.700 0.201 0.000 2.549 67 S HA 0.292 4.674 4.470 -0.148 0.000 0.283 67 S C 0.044 174.733 174.600 0.148 0.000 1.320 67 S CA -0.354 57.940 58.200 0.157 0.000 1.058 67 S CB 0.065 63.258 63.200 -0.011 0.000 0.882 67 S HN 0.418 nan 8.310 nan 0.000 0.498 68 I N 2.754 123.303 120.570 -0.035 0.000 2.505 68 I HA 0.071 4.152 4.170 -0.148 0.000 0.287 68 I C 1.204 177.154 176.117 -0.278 0.000 1.104 68 I CA -0.190 60.885 61.300 -0.375 0.000 1.387 68 I CB 0.658 38.277 38.000 -0.636 0.000 1.404 68 I HN 0.813 nan 8.210 nan 0.000 0.528 69 A N 4.768 127.375 122.820 -0.355 0.000 2.208 69 A HA 0.056 4.287 4.320 -0.148 0.000 0.209 69 A C 1.035 178.514 177.584 -0.175 0.000 1.161 69 A CA 0.193 52.117 52.037 -0.188 0.000 0.782 69 A CB -0.246 18.694 19.000 -0.099 0.000 0.816 69 A HN 0.703 nan 8.150 nan 0.000 0.477 70 S N 0.683 116.238 115.700 -0.240 0.000 2.617 70 S HA 0.602 4.984 4.470 -0.148 0.000 0.283 70 S C -2.845 171.652 174.600 -0.172 0.000 1.189 70 S CA -1.798 56.262 58.200 -0.234 0.000 1.036 70 S CB 1.434 64.465 63.200 -0.280 0.000 1.014 70 S HN 0.181 nan 8.310 nan 0.000 0.522 71 P HA 0.207 nan 4.420 nan 0.000 0.272 71 P C 0.728 177.721 177.300 -0.511 0.000 1.230 71 P CA -0.291 62.568 63.100 -0.402 0.000 0.788 71 P CB 0.593 31.968 31.700 -0.540 0.000 0.949 72 A N 3.128 125.601 122.820 -0.579 0.000 1.986 72 A HA -0.175 4.056 4.320 -0.148 0.000 0.220 72 A C 1.982 179.339 177.584 -0.380 0.000 1.171 72 A CA 1.728 53.241 52.037 -0.873 0.000 0.640 72 A CB -1.711 16.802 19.000 -0.811 0.000 0.811 72 A HN 0.839 nan 8.150 nan 0.000 0.451 73 W N -0.202 121.012 121.300 -0.143 0.000 2.519 73 W HA 0.076 4.650 4.660 -0.143 0.000 0.266 73 W C -0.183 176.327 176.519 -0.016 0.000 1.253 73 W CA 0.283 57.589 57.345 -0.065 0.000 1.274 73 W CB -0.788 28.648 29.460 -0.040 0.000 1.114 73 W HN 0.218 nan 8.180 nan 0.000 0.596 74 D N 2.575 122.645 120.400 -0.551 0.000 2.450 74 D HA -0.036 4.515 4.640 -0.148 0.000 0.247 74 D C 0.717 176.977 176.300 -0.068 0.000 1.162 74 D CA 0.486 54.222 54.000 -0.441 0.000 0.879 74 D CB 1.142 41.505 40.800 -0.728 0.000 1.163 74 D HN 0.172 nan 8.370 nan 0.000 0.472 75 E N 1.977 122.208 120.200 0.052 0.000 2.427 75 E HA -0.025 4.237 4.350 -0.148 0.000 0.196 75 E C 0.008 176.632 176.600 0.039 0.000 1.028 75 E CA 0.498 56.940 56.400 0.069 0.000 0.864 75 E CB 0.460 30.218 29.700 0.097 0.000 0.813 75 E HN 0.536 nan 8.360 nan 0.000 0.514 76 E N 0.140 120.342 120.200 0.002 0.000 2.281 76 E HA 0.433 4.694 4.350 -0.148 0.000 0.262 76 E C -0.753 175.800 176.600 -0.078 0.000 0.933 76 E CA -0.679 55.715 56.400 -0.011 0.000 0.809 76 E CB 1.972 31.675 29.700 0.006 0.000 1.242 76 E HN -0.035 nan 8.360 nan 0.000 0.418 77 L N 1.526 122.686 121.223 -0.105 0.000 2.296 77 L HA 0.413 4.665 4.340 -0.148 0.000 0.286 77 L C -0.073 176.539 176.870 -0.430 0.000 1.023 77 L CA -0.432 54.235 54.840 -0.288 0.000 0.812 77 L CB 1.322 43.222 42.059 -0.265 0.000 1.223 77 L HN 0.519 nan 8.230 nan 0.000 0.421 78 E N 2.302 122.139 120.200 -0.605 0.000 2.202 78 E HA 0.622 4.884 4.350 -0.148 0.000 0.272 78 E C -1.649 174.341 176.600 -1.016 0.000 0.951 78 E CA -0.555 55.510 56.400 -0.558 0.000 0.813 78 E CB 1.394 30.933 29.700 -0.268 0.000 1.151 78 E HN 0.296 nan 8.360 nan 0.000 0.398 79 F N 2.337 121.962 119.950 -0.541 0.000 2.565 79 F HA 0.336 4.772 4.527 -0.152 0.000 0.313 79 F C -1.109 174.413 175.800 -0.463 0.000 1.091 79 F CA -0.835 56.820 58.000 -0.576 0.000 0.915 79 F CB 1.413 39.805 39.000 -1.014 0.000 1.208 79 F HN 0.390 nan 8.300 nan 0.000 0.453 80 Y N 1.972 122.130 120.300 -0.238 0.000 2.328 80 Y HA 0.627 5.088 4.550 -0.148 0.000 0.333 80 Y C -0.665 175.096 175.900 -0.232 0.000 0.958 80 Y CA -0.973 56.879 58.100 -0.414 0.000 1.167 80 Y CB 1.487 39.608 38.460 -0.564 0.000 1.151 80 Y HN 0.507 nan 8.280 nan 0.000 0.470 81 S N 6.454 121.764 115.700 -0.649 0.000 2.513 81 S HA 0.595 4.977 4.470 -0.148 0.000 0.299 81 S C -0.925 173.307 174.600 -0.614 0.000 1.087 81 S CA -0.662 57.214 58.200 -0.541 0.000 1.012 81 S CB 0.733 63.498 63.200 -0.726 0.000 1.044 81 S HN 0.691 nan 8.310 nan 0.000 0.485 82 I N 3.382 123.739 120.570 -0.356 0.000 2.882 82 I HA 0.376 4.457 4.170 -0.148 0.000 0.286 82 I C -0.464 175.665 176.117 0.019 0.000 1.139 82 I CA 0.261 61.434 61.300 -0.212 0.000 1.379 82 I CB 0.602 38.462 38.000 -0.233 0.000 1.410 82 I HN 0.630 nan 8.210 nan 0.000 0.594 83 K N 5.298 125.744 120.400 0.076 0.000 2.483 83 K HA 0.517 4.749 4.320 -0.148 0.000 0.256 83 K C -1.514 175.098 176.600 0.019 0.000 0.961 83 K CA -0.628 55.736 56.287 0.128 0.000 0.873 83 K CB 1.737 34.324 32.500 0.144 0.000 1.107 83 K HN 0.294 nan 8.250 nan 0.000 0.432 84 V N 4.933 124.848 119.914 0.002 0.000 2.350 84 V HA 0.272 4.304 4.120 -0.148 0.000 0.276 84 V C -2.120 173.964 176.094 -0.017 0.000 1.028 84 V CA -2.209 60.074 62.300 -0.028 0.000 0.860 84 V CB 1.012 32.809 31.823 -0.043 0.000 0.990 84 V HN 0.636 nan 8.190 nan 0.000 0.453 85 P HA 0.221 nan 4.420 nan 0.000 0.271 85 P C 0.202 177.496 177.300 -0.010 0.000 1.226 85 P CA 0.480 63.572 63.100 -0.012 0.000 0.765 85 P CB 0.565 32.259 31.700 -0.011 0.000 0.835 86 D N 0.508 120.905 120.400 -0.004 0.000 2.876 86 D HA -0.135 4.417 4.640 -0.148 0.000 0.196 86 D C 0.179 176.477 176.300 -0.004 0.000 1.014 86 D CA 1.403 55.401 54.000 -0.003 0.000 1.012 86 D CB -2.288 38.510 40.800 -0.004 0.000 1.080 86 D HN 0.517 nan 8.370 nan 0.000 0.438 87 G N 0.998 109.794 108.800 -0.005 0.000 2.334 87 G HA2 0.426 4.298 3.960 -0.148 0.000 0.261 87 G HA3 0.426 4.298 3.960 -0.148 0.000 0.261 87 G C -1.221 173.683 174.900 0.006 0.000 1.257 87 G CA -0.435 44.664 45.100 -0.002 0.000 0.935 87 G HN 0.143 nan 8.290 nan 0.000 0.480 88 P HA -0.182 nan 4.420 nan 0.000 0.216 88 P C 1.964 179.272 177.300 0.013 0.000 1.157 88 P CA 0.497 63.602 63.100 0.009 0.000 0.880 88 P CB 0.260 31.966 31.700 0.009 0.000 0.791 89 L N -0.831 120.406 121.223 0.024 0.000 2.049 89 L HA -0.051 4.201 4.340 -0.148 0.000 0.203 89 L C 2.194 179.087 176.870 0.037 0.000 1.074 89 L CA 2.561 57.419 54.840 0.031 0.000 0.749 89 L CB -1.741 40.354 42.059 0.060 0.000 0.907 89 L HN 0.027 nan 8.230 nan 0.000 0.439 90 T N -3.339 111.252 114.554 0.061 0.000 3.023 90 T HA -0.083 4.178 4.350 -0.148 0.000 0.266 90 T C 1.992 176.700 174.700 0.014 0.000 1.093 90 T CA 0.942 63.098 62.100 0.094 0.000 1.129 90 T CB -0.870 68.085 68.868 0.145 0.000 0.899 90 T HN 0.499 nan 8.240 nan 0.000 0.491 91 S N 1.819 117.516 115.700 -0.005 0.000 2.419 91 S HA -0.100 4.281 4.470 -0.148 0.000 0.233 91 S C 2.171 176.751 174.600 -0.034 0.000 1.016 91 S CA 0.577 58.759 58.200 -0.030 0.000 0.974 91 S CB -0.417 62.785 63.200 0.003 0.000 0.786 91 S HN 0.588 nan 8.310 nan 0.000 0.492 92 R N -0.085 120.406 120.500 -0.015 0.000 2.075 92 R HA 0.325 4.577 4.340 -0.148 0.000 0.220 92 R C 2.298 178.552 176.300 -0.077 0.000 1.118 92 R CA 0.783 56.884 56.100 0.001 0.000 0.986 92 R CB -0.573 29.725 30.300 -0.004 0.000 0.884 92 R HN 0.326 nan 8.270 nan 0.000 0.439 93 L N 2.249 123.420 121.223 -0.087 0.000 2.191 93 L HA -0.183 4.069 4.340 -0.148 0.000 0.212 93 L C 2.342 179.016 176.870 -0.328 0.000 1.103 93 L CA 1.661 56.426 54.840 -0.126 0.000 0.769 93 L CB -0.432 41.637 42.059 0.017 0.000 0.908 93 L HN 0.222 nan 8.230 nan 0.000 0.438 94 Q N -2.069 117.421 119.800 -0.516 0.000 2.234 94 Q HA -0.239 4.012 4.340 -0.148 0.000 0.206 94 Q C 1.100 176.664 176.000 -0.727 0.000 0.980 94 Q CA 1.824 56.998 55.803 -1.049 0.000 0.869 94 Q CB -0.632 27.648 28.738 -0.764 0.000 0.912 94 Q HN 0.559 nan 8.270 nan 0.000 0.436 95 H N -0.229 118.672 119.070 -0.281 0.000 2.526 95 H HA 0.266 4.735 4.556 -0.146 0.000 0.274 95 H C 0.258 175.485 175.328 -0.167 0.000 0.999 95 H CA -0.424 55.512 56.048 -0.187 0.000 1.157 95 H CB 0.000 29.678 29.762 -0.140 0.000 1.407 95 H HN 0.261 nan 8.280 nan 0.000 0.568 96 I N 1.766 122.246 120.570 -0.150 0.000 2.813 96 I HA -0.028 4.054 4.170 -0.148 0.000 0.287 96 I C -0.090 175.977 176.117 -0.084 0.000 1.196 96 I CA 0.302 61.514 61.300 -0.146 0.000 1.421 96 I CB 0.432 38.262 38.000 -0.283 0.000 1.365 96 I HN -0.107 nan 8.210 nan 0.000 0.591 97 K N 4.621 124.987 120.400 -0.056 0.000 2.340 97 K HA 0.497 4.729 4.320 -0.148 0.000 0.244 97 K C -1.224 175.371 176.600 -0.009 0.000 0.973 97 K CA -0.635 55.641 56.287 -0.019 0.000 0.828 97 K CB 1.950 34.441 32.500 -0.014 0.000 1.226 97 K HN 0.308 nan 8.250 nan 0.000 0.437 98 V N 2.455 122.378 119.914 0.016 0.000 2.625 98 V HA 0.116 4.147 4.120 -0.148 0.000 0.305 98 V C 1.453 177.556 176.094 0.015 0.000 1.055 98 V CA 2.138 64.455 62.300 0.027 0.000 1.209 98 V CB 0.042 31.886 31.823 0.035 0.000 0.877 98 V HN 1.019 nan 8.190 nan 0.000 0.489 99 G N 3.437 112.248 108.800 0.018 0.000 2.254 99 G HA2 -0.179 3.692 3.960 -0.148 0.000 0.225 99 G HA3 -0.179 3.692 3.960 -0.148 0.000 0.225 99 G C 0.122 175.023 174.900 0.002 0.000 1.003 99 G CA 0.148 45.255 45.100 0.012 0.000 0.622 99 G HN 0.648 nan 8.290 nan 0.000 0.507 100 E N 0.497 120.691 120.200 -0.009 0.000 2.369 100 E HA 0.562 4.823 4.350 -0.148 0.000 0.255 100 E C 0.217 176.804 176.600 -0.021 0.000 1.172 100 E CA -0.153 56.233 56.400 -0.023 0.000 0.932 100 E CB 0.515 30.189 29.700 -0.042 0.000 1.040 100 E HN 0.467 nan 8.360 nan 0.000 0.454 101 Q N 0.684 120.467 119.800 -0.028 0.000 2.348 101 Q HA 0.555 4.807 4.340 -0.148 0.000 0.271 101 Q C -0.495 175.478 176.000 -0.044 0.000 1.067 101 Q CA -0.671 55.119 55.803 -0.021 0.000 0.839 101 Q CB 2.194 30.926 28.738 -0.010 0.000 1.354 101 Q HN 0.478 nan 8.270 nan 0.000 0.447 102 I N -2.271 118.278 120.570 -0.035 0.000 2.957 102 I HA 0.584 4.665 4.170 -0.148 0.000 0.310 102 I C -0.722 175.372 176.117 -0.038 0.000 1.063 102 I CA -1.339 59.925 61.300 -0.060 0.000 1.033 102 I CB 1.470 39.417 38.000 -0.088 0.000 1.230 102 I HN 0.490 nan 8.210 nan 0.000 0.447 103 I N 3.491 124.031 120.570 -0.049 0.000 2.474 103 I HA 0.374 4.456 4.170 -0.148 0.000 0.287 103 I C -0.597 175.494 176.117 -0.043 0.000 1.048 103 I CA -0.299 60.981 61.300 -0.034 0.000 1.383 103 I CB 1.415 39.397 38.000 -0.030 0.000 1.412 103 I HN 0.441 nan 8.210 nan 0.000 0.531 104 L N 6.496 127.709 121.223 -0.017 0.000 2.482 104 L HA 0.450 4.702 4.340 -0.148 0.000 0.269 104 L C -0.826 176.048 176.870 0.007 0.000 0.967 104 L CA -0.664 54.170 54.840 -0.010 0.000 0.851 104 L CB 0.965 43.038 42.059 0.024 0.000 1.242 104 L HN 0.505 nan 8.230 nan 0.000 0.404 105 R N 5.697 126.202 120.500 0.008 0.000 2.216 105 R HA 0.315 4.567 4.340 -0.148 0.000 0.332 105 R C -2.265 174.041 176.300 0.009 0.000 1.056 105 R CA -2.062 54.045 56.100 0.012 0.000 0.901 105 R CB 0.629 30.939 30.300 0.017 0.000 1.039 105 R HN 0.397 nan 8.270 nan 0.000 0.456 106 P HA 0.108 nan 4.420 nan 0.000 0.225 106 P C -0.677 176.622 177.300 -0.002 0.000 1.768 106 P CA -0.046 63.057 63.100 0.006 0.000 0.943 106 P CB 0.219 31.930 31.700 0.019 0.000 1.936 107 K N 2.101 122.489 120.400 -0.019 0.000 2.687 107 K HA 0.315 4.546 4.320 -0.148 0.000 0.197 107 K C -2.664 173.885 176.600 -0.086 0.000 1.049 107 K CA -1.544 54.722 56.287 -0.034 0.000 1.030 107 K CB 2.043 34.528 32.500 -0.026 0.000 1.261 107 K HN 0.229 nan 8.250 nan 0.000 0.565 108 P HA 0.230 nan 4.420 nan 0.000 0.275 108 P C -0.038 177.130 177.300 -0.220 0.000 1.227 108 P CA -0.350 62.659 63.100 -0.151 0.000 0.781 108 P CB 1.262 32.941 31.700 -0.036 0.000 0.906 109 V N -1.953 117.694 119.914 -0.444 0.000 3.226 109 V HA 0.994 5.026 4.120 -0.148 0.000 0.304 109 V C -0.320 175.442 176.094 -0.554 0.000 1.336 109 V CA -0.360 61.665 62.300 -0.458 0.000 1.066 109 V CB 1.337 32.866 31.823 -0.490 0.000 1.087 109 V HN 1.021 nan 8.190 nan 0.000 0.451 110 G N -0.402 108.249 108.800 -0.248 0.000 2.362 110 G HA2 0.343 4.215 3.960 -0.148 0.000 0.656 110 G HA3 0.343 4.215 3.960 -0.148 0.000 0.656 110 G C -0.093 174.850 174.900 0.072 0.000 1.376 110 G CA 0.301 45.411 45.100 0.016 0.000 0.971 110 G HN 1.720 nan 8.290 nan 0.000 0.636 111 T N -0.049 114.583 114.554 0.130 0.000 3.069 111 T HA 0.273 4.535 4.350 -0.148 0.000 0.252 111 T C 1.382 176.158 174.700 0.127 0.000 1.053 111 T CA 0.187 62.352 62.100 0.108 0.000 0.964 111 T CB -0.409 68.520 68.868 0.103 0.000 1.005 111 T HN 0.435 nan 8.240 nan 0.000 0.532 112 L N 3.452 124.755 121.223 0.134 0.000 2.533 112 L HA 0.345 4.597 4.340 -0.148 0.000 0.239 112 L C -0.223 176.725 176.870 0.130 0.000 1.376 112 L CA -0.511 54.415 54.840 0.144 0.000 1.240 112 L CB -0.566 41.539 42.059 0.077 0.000 1.487 112 L HN 0.162 nan 8.230 nan 0.000 0.419 113 V N -2.939 117.056 119.914 0.136 0.000 2.876 113 V HA 0.396 4.428 4.120 -0.148 0.000 0.312 113 V C 1.049 177.232 176.094 0.149 0.000 1.085 113 V CA -0.799 61.576 62.300 0.124 0.000 0.945 113 V CB 2.324 34.202 31.823 0.091 0.000 1.017 113 V HN 0.242 nan 8.190 nan 0.000 0.428 114 I N 0.468 121.136 120.570 0.162 0.000 2.335 114 I HA -0.139 3.942 4.170 -0.148 0.000 0.251 114 I C 1.886 178.105 176.117 0.170 0.000 1.129 114 I CA 1.732 63.156 61.300 0.206 0.000 1.402 114 I CB -0.166 37.976 38.000 0.236 0.000 1.069 114 I HN 0.773 nan 8.210 nan 0.000 0.424 115 D N 1.061 121.532 120.400 0.118 0.000 2.263 115 D HA -0.100 4.452 4.640 -0.148 0.000 0.208 115 D C 1.941 178.290 176.300 0.083 0.000 0.971 115 D CA 1.159 55.211 54.000 0.086 0.000 0.867 115 D CB -0.007 40.830 40.800 0.061 0.000 0.929 115 D HN 0.356 nan 8.370 nan 0.000 0.492 116 A N -0.275 122.602 122.820 0.095 0.000 2.278 116 A HA 0.229 4.461 4.320 -0.148 0.000 0.212 116 A C 0.638 178.276 177.584 0.089 0.000 1.213 116 A CA 0.027 52.112 52.037 0.080 0.000 0.840 116 A CB -0.089 18.960 19.000 0.081 0.000 0.866 116 A HN 0.121 nan 8.150 nan 0.000 0.489 117 L N -0.309 120.986 121.223 0.121 0.000 2.354 117 L HA 0.449 4.701 4.340 -0.148 0.000 0.269 117 L C -0.329 176.619 176.870 0.131 0.000 1.005 117 L CA -0.904 54.020 54.840 0.139 0.000 0.819 117 L CB 1.946 44.128 42.059 0.205 0.000 1.311 117 L HN 0.102 nan 8.230 nan 0.000 0.423 118 L N 3.562 124.849 121.223 0.108 0.000 2.483 118 L HA 0.139 4.390 4.340 -0.148 0.000 0.276 118 L C -1.843 175.093 176.870 0.110 0.000 1.213 118 L CA -1.441 53.449 54.840 0.084 0.000 0.843 118 L CB 0.218 42.316 42.059 0.064 0.000 1.107 118 L HN 0.318 nan 8.230 nan 0.000 0.487 119 P HA 0.149 nan 4.420 nan 0.000 0.269 119 P C -0.233 177.063 177.300 -0.006 0.000 1.209 119 P CA 0.012 63.086 63.100 -0.043 0.000 0.776 119 P CB 0.974 32.619 31.700 -0.092 0.000 0.876 120 G N 1.629 110.391 108.800 -0.063 0.000 2.753 120 G HA2 0.384 4.255 3.960 -0.148 0.000 0.303 120 G HA3 0.384 4.255 3.960 -0.148 0.000 0.303 120 G C -0.122 174.784 174.900 0.010 0.000 1.242 120 G CA -0.456 44.687 45.100 0.073 0.000 0.810 120 G HN 0.224 nan 8.290 nan 0.000 0.515 121 K N -0.495 120.011 120.400 0.177 0.000 2.399 121 K HA 0.315 4.546 4.320 -0.148 0.000 0.196 121 K C 0.740 177.506 176.600 0.276 0.000 1.117 121 K CA 0.328 56.707 56.287 0.154 0.000 0.965 121 K CB 0.980 33.519 32.500 0.066 0.000 0.983 121 K HN 0.362 nan 8.250 nan 0.000 0.531 122 R N 0.639 121.307 120.500 0.280 0.000 2.628 122 R HA 0.429 4.680 4.340 -0.148 0.000 0.288 122 R C -1.314 174.892 176.300 -0.157 0.000 0.980 122 R CA -0.942 55.175 56.100 0.029 0.000 0.891 122 R CB 1.860 32.113 30.300 -0.078 0.000 1.188 122 R HN -0.132 nan 8.270 nan 0.000 0.450 123 L N 2.656 123.533 121.223 -0.577 0.000 2.333 123 L HA 0.534 4.786 4.340 -0.148 0.000 0.280 123 L C -1.736 174.694 176.870 -0.732 0.000 1.004 123 L CA -0.527 53.827 54.840 -0.811 0.000 0.820 123 L CB 1.082 42.293 42.059 -1.413 0.000 1.247 123 L HN 0.535 nan 8.230 nan 0.000 0.416 124 W N 5.135 126.103 121.300 -0.553 0.000 2.478 124 W HA 0.563 5.133 4.660 -0.150 0.000 0.318 124 W C -0.896 175.349 176.519 -0.456 0.000 1.062 124 W CA -0.282 56.785 57.345 -0.463 0.000 1.210 124 W CB 1.228 30.544 29.460 -0.240 0.000 1.325 124 W HN 0.286 nan 8.180 nan 0.000 0.496 125 F N 4.151 123.980 119.950 -0.202 0.000 2.426 125 F HA 0.520 4.961 4.527 -0.143 0.000 0.348 125 F C -0.003 175.583 175.800 -0.357 0.000 1.124 125 F CA -1.139 56.444 58.000 -0.695 0.000 1.008 125 F CB 0.842 39.125 39.000 -1.195 0.000 1.139 125 F HN -0.155 nan 8.300 nan 0.000 0.452 126 L N 4.506 125.725 121.223 -0.007 0.000 2.345 126 L HA 0.777 5.028 4.340 -0.148 0.000 0.274 126 L C -0.403 176.754 176.870 0.480 0.000 0.999 126 L CA -0.565 54.435 54.840 0.268 0.000 0.849 126 L CB 1.378 43.580 42.059 0.238 0.000 1.220 126 L HN 0.696 nan 8.230 nan 0.000 0.422 127 A N 1.869 124.943 122.820 0.422 0.000 2.475 127 A HA 0.851 5.083 4.320 -0.148 0.000 0.301 127 A C -0.736 176.912 177.584 0.107 0.000 1.059 127 A CA -0.526 51.701 52.037 0.317 0.000 0.710 127 A CB 2.315 21.579 19.000 0.440 0.000 1.288 127 A HN 0.430 nan 8.150 nan 0.000 0.408 128 T N 0.156 114.573 114.554 -0.229 0.000 2.893 128 T HA 0.621 4.883 4.350 -0.148 0.000 0.291 128 T C 0.825 175.552 174.700 0.046 0.000 1.028 128 T CA 1.257 63.252 62.100 -0.174 0.000 0.995 128 T CB 0.861 69.392 68.868 -0.561 0.000 1.051 128 T HN 2.629 nan 8.240 nan 0.000 0.470 129 G N 3.008 111.885 108.800 0.129 0.000 2.634 129 G HA2 -0.365 3.507 3.960 -0.148 0.000 0.309 129 G HA3 -0.365 3.507 3.960 -0.148 0.000 0.309 129 G C 1.235 176.316 174.900 0.302 0.000 1.265 129 G CA 1.438 46.636 45.100 0.164 0.000 0.998 129 G HN 1.658 nan 8.290 nan 0.000 0.551 130 T N -0.821 113.807 114.554 0.124 0.000 3.098 130 T HA 0.261 4.523 4.350 -0.148 0.000 0.266 130 T C 2.373 177.135 174.700 0.102 0.000 1.145 130 T CA 1.427 63.593 62.100 0.109 0.000 1.092 130 T CB -0.404 68.367 68.868 -0.162 0.000 0.908 130 T HN 1.780 nan 8.240 nan 0.000 0.526 131 G N 1.437 110.285 108.800 0.080 0.000 2.501 131 G HA2 -0.106 3.766 3.960 -0.148 0.000 0.220 131 G HA3 -0.106 3.766 3.960 -0.148 0.000 0.220 131 G C 1.283 176.180 174.900 -0.004 0.000 1.114 131 G CA 0.482 45.592 45.100 0.017 0.000 0.757 131 G HN 0.622 nan 8.290 nan 0.000 0.559 132 I N 0.614 121.188 120.570 0.006 0.000 2.567 132 I HA -0.064 4.018 4.170 -0.148 0.000 0.257 132 I C 2.939 178.981 176.117 -0.124 0.000 1.184 132 I CA 0.898 62.142 61.300 -0.093 0.000 1.451 132 I CB -0.024 37.654 38.000 -0.537 0.000 1.089 132 I HN 0.243 nan 8.210 nan 0.000 0.441 133 A N 2.419 125.201 122.820 -0.063 0.000 1.881 133 A HA -0.218 4.014 4.320 -0.148 0.000 0.219 133 A C 0.022 177.477 177.584 -0.215 0.000 1.215 133 A CA 2.465 54.468 52.037 -0.056 0.000 0.648 133 A CB -2.338 16.671 19.000 0.015 0.000 0.832 133 A HN 0.418 nan 8.150 nan 0.000 0.455 134 P HA -0.108 nan 4.420 nan 0.000 0.222 134 P C 1.021 177.973 177.300 -0.580 0.000 1.147 134 P CA 1.009 63.807 63.100 -0.503 0.000 0.790 134 P CB -0.279 31.034 31.700 -0.645 0.000 0.780 135 F N -0.010 119.760 119.950 -0.300 0.000 2.664 135 F HA 0.198 4.641 4.527 -0.139 0.000 0.296 135 F C 2.588 178.212 175.800 -0.295 0.000 1.125 135 F CA 0.216 57.919 58.000 -0.495 0.000 1.444 135 F CB -0.795 37.902 39.000 -0.506 0.000 1.114 135 F HN -0.097 nan 8.300 nan 0.000 0.576 136 A N -0.396 122.358 122.820 -0.110 0.000 1.933 136 A HA -0.197 4.035 4.320 -0.148 0.000 0.218 136 A C 2.329 179.851 177.584 -0.102 0.000 1.175 136 A CA 2.035 53.993 52.037 -0.132 0.000 0.628 136 A CB -0.908 18.029 19.000 -0.105 0.000 0.814 136 A HN 0.322 nan 8.150 nan 0.000 0.444 137 S N -0.606 115.027 115.700 -0.111 0.000 2.335 137 S HA -0.029 4.353 4.470 -0.148 0.000 0.217 137 S C 1.919 176.495 174.600 -0.041 0.000 1.032 137 S CA 1.256 59.406 58.200 -0.085 0.000 0.985 137 S CB -0.434 62.730 63.200 -0.060 0.000 0.896 137 S HN 0.470 nan 8.310 nan 0.000 0.445 138 L N 0.932 122.107 121.223 -0.080 0.000 2.131 138 L HA -0.013 4.238 4.340 -0.148 0.000 0.210 138 L C 2.601 179.544 176.870 0.121 0.000 1.092 138 L CA 1.065 55.886 54.840 -0.031 0.000 0.759 138 L CB -0.354 41.561 42.059 -0.239 0.000 0.903 138 L HN 0.405 nan 8.230 nan 0.000 0.435 139 M N -1.008 118.677 119.600 0.141 0.000 2.374 139 M HA -0.136 4.255 4.480 -0.148 0.000 0.264 139 M C 1.481 177.990 176.300 0.348 0.000 1.067 139 M CA 1.398 56.874 55.300 0.295 0.000 1.103 139 M CB -0.083 32.647 32.600 0.216 0.000 1.402 139 M HN 0.154 nan 8.290 nan 0.000 0.444 140 R N -0.087 120.561 120.500 0.247 0.000 2.427 140 R HA 0.097 4.348 4.340 -0.148 0.000 0.262 140 R C -0.096 176.466 176.300 0.437 0.000 0.943 140 R CA -0.067 56.229 56.100 0.326 0.000 1.081 140 R CB 0.135 30.564 30.300 0.214 0.000 1.166 140 R HN 0.051 nan 8.270 nan 0.000 0.534 141 E N 1.422 121.829 120.200 0.345 0.000 2.115 141 E HA 0.188 4.449 4.350 -0.148 0.000 0.282 141 E C -1.998 174.801 176.600 0.331 0.000 0.987 141 E CA -2.835 53.744 56.400 0.298 0.000 0.797 141 E CB 1.453 31.249 29.700 0.159 0.000 1.086 141 E HN -0.197 nan 8.360 nan 0.000 0.397 142 P HA -0.185 nan 4.420 nan 0.000 0.216 142 P C 0.711 178.148 177.300 0.228 0.000 1.150 142 P CA 1.177 64.439 63.100 0.271 0.000 0.843 142 P CB 0.313 32.096 31.700 0.138 0.000 0.787 143 E N -0.674 119.624 120.200 0.164 0.000 2.118 143 E HA -0.216 4.045 4.350 -0.148 0.000 0.195 143 E C 1.985 178.671 176.600 0.144 0.000 0.992 143 E CA 1.133 57.611 56.400 0.129 0.000 0.804 143 E CB -0.422 29.346 29.700 0.113 0.000 0.741 143 E HN 0.115 nan 8.360 nan 0.000 0.458 144 A N 0.188 123.062 122.820 0.089 0.000 1.908 144 A HA -0.200 4.032 4.320 -0.148 0.000 0.218 144 A C 1.687 179.201 177.584 -0.115 0.000 1.181 144 A CA 1.478 53.496 52.037 -0.033 0.000 0.627 144 A CB -0.695 18.129 19.000 -0.294 0.000 0.818 144 A HN 0.339 nan 8.150 nan 0.000 0.445 145 Y N -0.457 119.944 120.300 0.168 0.000 2.490 145 Y HA 0.090 4.552 4.550 -0.147 0.000 0.285 145 Y C 2.275 178.221 175.900 0.077 0.000 1.117 145 Y CA 0.900 59.066 58.100 0.110 0.000 1.262 145 Y CB -0.201 38.299 38.460 0.068 0.000 1.043 145 Y HN 0.387 nan 8.280 nan 0.000 0.553 146 E N 0.487 120.792 120.200 0.175 0.000 2.107 146 E HA -0.108 4.153 4.350 -0.148 0.000 0.191 146 E C 1.521 178.122 176.600 0.002 0.000 0.982 146 E CA 0.986 57.434 56.400 0.081 0.000 0.809 146 E CB 0.012 29.748 29.700 0.061 0.000 0.756 146 E HN 0.390 nan 8.360 nan 0.000 0.459 147 K N -0.577 119.801 120.400 -0.036 0.000 2.353 147 K HA 0.155 4.386 4.320 -0.148 0.000 0.195 147 K C -0.437 175.782 176.600 -0.635 0.000 1.031 147 K CA 0.085 56.188 56.287 -0.306 0.000 1.079 147 K CB 0.657 32.948 32.500 -0.349 0.000 0.857 147 K HN -0.050 nan 8.250 nan 0.000 0.535 148 F N -0.063 119.868 119.950 -0.030 0.000 2.588 148 F HA 0.208 4.647 4.527 -0.146 0.000 0.310 148 F C 0.594 176.373 175.800 -0.036 0.000 1.082 148 F CA -1.084 56.883 58.000 -0.054 0.000 0.929 148 F CB 1.690 40.623 39.000 -0.112 0.000 1.254 148 F HN -0.205 nan 8.300 nan 0.000 0.455 149 D N 0.548 121.028 120.400 0.134 0.000 2.347 149 D HA -0.005 4.547 4.640 -0.148 0.000 0.213 149 D C 0.016 176.342 176.300 0.044 0.000 0.985 149 D CA 0.981 55.023 54.000 0.070 0.000 0.879 149 D CB 0.573 41.392 40.800 0.031 0.000 0.919 149 D HN 0.590 nan 8.370 nan 0.000 0.526 150 E N -0.119 120.089 120.200 0.014 0.000 2.354 150 E HA 0.349 4.610 4.350 -0.148 0.000 0.283 150 E C -1.841 174.612 176.600 -0.244 0.000 0.938 150 E CA -0.472 55.867 56.400 -0.101 0.000 0.777 150 E CB 2.403 32.007 29.700 -0.160 0.000 1.222 150 E HN -0.314 nan 8.360 nan 0.000 0.423 151 V N 5.094 124.838 119.914 -0.283 0.000 2.443 151 V HA 0.454 4.485 4.120 -0.148 0.000 0.293 151 V C -0.740 175.080 176.094 -0.457 0.000 1.021 151 V CA -0.623 61.386 62.300 -0.485 0.000 0.848 151 V CB 1.298 32.871 31.823 -0.416 0.000 0.998 151 V HN 0.536 nan 8.190 nan 0.000 0.424 152 I N 5.596 125.771 120.570 -0.658 0.000 2.355 152 I HA 0.496 4.578 4.170 -0.148 0.000 0.288 152 I C -0.117 175.833 176.117 -0.279 0.000 0.999 152 I CA -0.385 60.602 61.300 -0.522 0.000 1.163 152 I CB 1.590 38.980 38.000 -1.016 0.000 1.316 152 I HN 0.593 nan 8.210 nan 0.000 0.454 153 M N 8.296 127.890 119.600 -0.011 0.000 2.080 153 M HA 0.503 4.894 4.480 -0.148 0.000 0.350 153 M C -1.110 175.354 176.300 0.273 0.000 1.143 153 M CA -0.007 55.402 55.300 0.183 0.000 1.064 153 M CB 0.440 33.235 32.600 0.325 0.000 1.429 153 M HN 0.431 nan 8.290 nan 0.000 0.418 154 M N 4.351 124.111 119.600 0.266 0.000 2.080 154 M HA 0.288 4.680 4.480 -0.148 0.000 0.350 154 M C -0.737 175.775 176.300 0.352 0.000 1.173 154 M CA -0.091 55.410 55.300 0.335 0.000 1.052 154 M CB 0.724 33.537 32.600 0.356 0.000 1.577 154 M HN 0.565 nan 8.290 nan 0.000 0.455 155 H N 2.232 121.411 119.070 0.181 0.000 2.646 155 H HA 0.669 5.135 4.556 -0.150 0.000 0.328 155 H C -1.554 173.810 175.328 0.059 0.000 0.998 155 H CA -0.662 55.473 56.048 0.145 0.000 1.225 155 H CB 1.143 31.021 29.762 0.192 0.000 1.457 155 H HN 0.856 nan 8.280 nan 0.000 0.505 156 A N 4.811 127.626 122.820 -0.008 0.000 2.303 156 A HA 0.584 4.815 4.320 -0.148 0.000 0.320 156 A C -0.773 176.665 177.584 -0.244 0.000 1.192 156 A CA -0.414 51.555 52.037 -0.113 0.000 0.821 156 A CB 0.419 19.442 19.000 0.038 0.000 1.188 156 A HN 0.737 nan 8.150 nan 0.000 0.492 157 C N 0.774 119.910 119.300 -0.273 0.000 3.154 157 C HA 0.491 4.862 4.460 -0.148 0.000 0.312 157 C C 1.787 176.689 174.990 -0.147 0.000 1.349 157 C CA -0.746 58.137 59.018 -0.225 0.000 1.518 157 C CB 1.948 29.512 27.740 -0.294 0.000 1.934 157 C HN 1.112 nan 8.230 nan 0.000 0.462 158 R N 0.467 120.907 120.500 -0.100 0.000 2.081 158 R HA -0.012 4.240 4.340 -0.148 0.000 0.235 158 R C 0.760 177.008 176.300 -0.086 0.000 1.131 158 R CA 1.664 57.722 56.100 -0.070 0.000 0.960 158 R CB -0.352 29.921 30.300 -0.044 0.000 0.856 158 R HN 0.904 nan 8.270 nan 0.000 0.436 159 T N -3.817 110.673 114.554 -0.107 0.000 2.901 159 T HA 0.310 4.571 4.350 -0.148 0.000 0.293 159 T C 1.077 175.672 174.700 -0.176 0.000 1.084 159 T CA -0.980 61.055 62.100 -0.108 0.000 1.008 159 T CB 2.109 70.945 68.868 -0.052 0.000 1.170 159 T HN -0.210 nan 8.240 nan 0.000 0.509 160 V N 1.400 121.198 119.914 -0.193 0.000 2.343 160 V HA -0.078 3.953 4.120 -0.148 0.000 0.247 160 V C 3.127 179.144 176.094 -0.128 0.000 1.051 160 V CA 2.368 64.501 62.300 -0.278 0.000 1.036 160 V CB -1.484 30.224 31.823 -0.192 0.000 0.654 160 V HN 1.082 nan 8.190 nan 0.000 0.451 161 A N -0.327 122.475 122.820 -0.031 0.000 2.024 161 A HA -0.248 3.984 4.320 -0.148 0.000 0.220 161 A C 2.120 179.746 177.584 0.071 0.000 1.164 161 A CA 1.803 53.871 52.037 0.052 0.000 0.643 161 A CB -0.464 18.583 19.000 0.079 0.000 0.806 161 A HN 0.651 nan 8.150 nan 0.000 0.451 162 E N -0.349 119.861 120.200 0.017 0.000 2.268 162 E HA -0.053 4.208 4.350 -0.148 0.000 0.195 162 E C 1.425 178.058 176.600 0.054 0.000 0.995 162 E CA 0.623 57.050 56.400 0.045 0.000 0.836 162 E CB -0.193 29.496 29.700 -0.018 0.000 0.763 162 E HN 0.659 nan 8.360 nan 0.000 0.491 163 L N 0.482 121.685 121.223 -0.033 0.000 2.492 163 L HA -0.036 4.215 4.340 -0.148 0.000 0.223 163 L C 2.239 179.136 176.870 0.045 0.000 1.132 163 L CA 0.273 55.117 54.840 0.008 0.000 0.850 163 L CB 0.020 42.014 42.059 -0.107 0.000 0.966 163 L HN 0.035 nan 8.230 nan 0.000 0.454 164 E N 0.355 120.562 120.200 0.010 0.000 2.072 164 E HA -0.271 3.991 4.350 -0.148 0.000 0.191 164 E C 2.043 178.433 176.600 -0.350 0.000 0.985 164 E CA 1.362 57.740 56.400 -0.036 0.000 0.801 164 E CB -0.264 29.516 29.700 0.134 0.000 0.750 164 E HN 0.420 nan 8.360 nan 0.000 0.452 165 Y N 0.260 120.055 120.300 -0.843 0.000 2.081 165 Y HA -0.159 4.303 4.550 -0.147 0.000 0.280 165 Y C 2.109 177.565 175.900 -0.740 0.000 1.163 165 Y CA 2.419 59.690 58.100 -1.381 0.000 1.135 165 Y CB -0.889 36.622 38.460 -1.580 0.000 0.970 165 Y HN 0.092 nan 8.280 nan 0.000 0.498 166 G N 0.203 108.651 108.800 -0.585 0.000 2.421 166 G HA2 -0.295 3.577 3.960 -0.148 0.000 0.216 166 G HA3 -0.295 3.577 3.960 -0.148 0.000 0.216 166 G C 1.853 176.490 174.900 -0.439 0.000 1.171 166 G CA 0.841 45.639 45.100 -0.503 0.000 0.775 166 G HN 0.412 nan 8.290 nan 0.000 0.543 167 R N 0.072 120.447 120.500 -0.207 0.000 2.081 167 R HA -0.078 4.174 4.340 -0.148 0.000 0.235 167 R C 2.645 178.832 176.300 -0.188 0.000 1.131 167 R CA 1.668 57.695 56.100 -0.121 0.000 0.960 167 R CB -0.305 30.071 30.300 0.127 0.000 0.856 167 R HN 0.434 nan 8.270 nan 0.000 0.436 168 Q N 0.340 120.018 119.800 -0.204 0.000 2.119 168 Q HA -0.148 4.104 4.340 -0.148 0.000 0.201 168 Q C 2.282 178.171 176.000 -0.184 0.000 0.972 168 Q CA 1.218 56.948 55.803 -0.122 0.000 0.847 168 Q CB -0.048 28.678 28.738 -0.019 0.000 0.903 168 Q HN 0.384 nan 8.270 nan 0.000 0.433 169 L N 0.149 121.161 121.223 -0.351 0.000 1.994 169 L HA -0.204 4.048 4.340 -0.148 0.000 0.208 169 L C 2.216 178.932 176.870 -0.255 0.000 1.071 169 L CA 1.076 55.712 54.840 -0.340 0.000 0.745 169 L CB -0.227 41.504 42.059 -0.547 0.000 0.892 169 L HN 0.028 nan 8.230 nan 0.000 0.431 170 V N 0.119 119.827 119.914 -0.345 0.000 2.343 170 V HA -0.321 3.710 4.120 -0.148 0.000 0.247 170 V C 2.487 178.480 176.094 -0.168 0.000 1.051 170 V CA 2.197 64.311 62.300 -0.309 0.000 1.036 170 V CB -0.610 30.839 31.823 -0.623 0.000 0.654 170 V HN 0.599 nan 8.190 nan 0.000 0.451 171 E N 0.300 120.416 120.200 -0.139 0.000 2.077 171 E HA -0.241 4.021 4.350 -0.148 0.000 0.193 171 E C 2.217 178.793 176.600 -0.039 0.000 0.989 171 E CA 1.457 57.825 56.400 -0.053 0.000 0.800 171 E CB -0.261 29.428 29.700 -0.018 0.000 0.746 171 E HN 0.556 nan 8.360 nan 0.000 0.452 172 A N 1.166 123.958 122.820 -0.046 0.000 1.908 172 A HA -0.164 4.067 4.320 -0.148 0.000 0.218 172 A C 2.235 179.804 177.584 -0.025 0.000 1.181 172 A CA 1.286 53.310 52.037 -0.022 0.000 0.627 172 A CB -0.692 18.300 19.000 -0.013 0.000 0.818 172 A HN 0.333 nan 8.150 nan 0.000 0.445 173 L N -1.068 120.130 121.223 -0.041 0.000 2.017 173 L HA -0.258 3.993 4.340 -0.148 0.000 0.208 173 L C 2.890 179.728 176.870 -0.052 0.000 1.073 173 L CA 1.798 56.613 54.840 -0.042 0.000 0.745 173 L CB -0.603 41.429 42.059 -0.044 0.000 0.894 173 L HN 0.499 nan 8.230 nan 0.000 0.432 174 Q N -0.740 119.033 119.800 -0.045 0.000 2.245 174 Q HA -0.186 4.066 4.340 -0.148 0.000 0.201 174 Q C 1.988 177.972 176.000 -0.026 0.000 0.955 174 Q CA 0.847 56.628 55.803 -0.036 0.000 0.870 174 Q CB 0.162 28.891 28.738 -0.015 0.000 0.945 174 Q HN 0.365 nan 8.270 nan 0.000 0.461 175 E N 1.295 121.483 120.200 -0.020 0.000 2.112 175 E HA -0.097 4.164 4.350 -0.148 0.000 0.190 175 E C -0.131 176.460 176.600 -0.016 0.000 0.979 175 E CA 0.376 56.769 56.400 -0.012 0.000 0.814 175 E CB 0.139 29.837 29.700 -0.003 0.000 0.762 175 E HN 0.169 nan 8.360 nan 0.000 0.460 176 D N -0.149 120.238 120.400 -0.022 0.000 2.434 176 D HA -0.034 4.518 4.640 -0.148 0.000 0.252 176 D C -1.714 174.565 176.300 -0.034 0.000 1.185 176 D CA -1.158 52.827 54.000 -0.025 0.000 0.886 176 D CB 1.132 41.915 40.800 -0.028 0.000 1.148 176 D HN -0.085 nan 8.370 nan 0.000 0.483 177 P HA -0.167 nan 4.420 nan 0.000 0.215 177 P C 1.307 178.581 177.300 -0.043 0.000 1.157 177 P CA 0.523 63.604 63.100 -0.032 0.000 0.874 177 P CB 0.103 31.788 31.700 -0.025 0.000 0.790 178 L N -1.128 120.066 121.223 -0.049 0.000 2.023 178 L HA -0.079 4.172 4.340 -0.148 0.000 0.205 178 L C 2.139 178.961 176.870 -0.080 0.000 1.073 178 L CA 1.831 56.634 54.840 -0.062 0.000 0.745 178 L CB -1.260 40.759 42.059 -0.067 0.000 0.900 178 L HN -0.190 nan 8.230 nan 0.000 0.435 179 I N 0.382 120.900 120.570 -0.087 0.000 2.127 179 I HA -0.205 3.877 4.170 -0.148 0.000 0.241 179 I C 2.637 178.674 176.117 -0.133 0.000 1.075 179 I CA 1.534 62.764 61.300 -0.116 0.000 1.334 179 I CB -2.317 35.622 38.000 -0.101 0.000 1.040 179 I HN 0.416 nan 8.210 nan 0.000 0.405 180 G N 0.473 109.213 108.800 -0.100 0.000 2.469 180 G HA2 -0.342 3.529 3.960 -0.148 0.000 0.220 180 G HA3 -0.342 3.529 3.960 -0.148 0.000 0.220 180 G C 1.608 176.456 174.900 -0.087 0.000 1.136 180 G CA 1.300 46.345 45.100 -0.092 0.000 0.759 180 G HN 0.442 nan 8.290 nan 0.000 0.562 181 E N 0.535 120.690 120.200 -0.076 0.000 2.047 181 E HA -0.042 4.219 4.350 -0.148 0.000 0.191 181 E C 2.513 179.068 176.600 -0.074 0.000 0.987 181 E CA 0.824 57.186 56.400 -0.064 0.000 0.799 181 E CB -0.472 29.196 29.700 -0.054 0.000 0.752 181 E HN 0.440 nan 8.360 nan 0.000 0.449 182 L N -0.314 120.851 121.223 -0.096 0.000 2.201 182 L HA -0.067 4.184 4.340 -0.148 0.000 0.212 182 L C 2.305 179.095 176.870 -0.134 0.000 1.105 182 L CA 0.511 55.291 54.840 -0.100 0.000 0.775 182 L CB -0.231 41.762 42.059 -0.110 0.000 0.913 182 L HN 0.077 nan 8.230 nan 0.000 0.440 183 V N 0.219 120.005 119.914 -0.213 0.000 2.951 183 V HA -0.138 3.893 4.120 -0.148 0.000 0.255 183 V C 0.893 176.907 176.094 -0.132 0.000 1.088 183 V CA 0.741 62.845 62.300 -0.327 0.000 1.109 183 V CB -0.800 30.730 31.823 -0.488 0.000 0.724 183 V HN 0.758 nan 8.190 nan 0.000 0.471 184 E N 0.108 120.256 120.200 -0.086 0.000 2.183 184 E HA -0.281 3.981 4.350 -0.148 0.000 0.196 184 E C 0.879 177.466 176.600 -0.021 0.000 1.364 184 E CA 0.349 56.725 56.400 -0.040 0.000 0.700 184 E CB -2.250 27.437 29.700 -0.021 0.000 1.106 184 E HN 0.808 nan 8.360 nan 0.000 0.347 185 G N 0.826 109.610 108.800 -0.026 0.000 2.233 185 G HA2 -0.413 3.459 3.960 -0.148 0.000 0.270 185 G HA3 -0.413 3.459 3.960 -0.148 0.000 0.270 185 G C 0.770 175.675 174.900 0.010 0.000 1.011 185 G CA 0.970 46.066 45.100 -0.007 0.000 0.762 185 G HN 0.518 nan 8.290 nan 0.000 0.511 186 K N -1.375 119.044 120.400 0.032 0.000 2.243 186 K HA 0.196 4.428 4.320 -0.148 0.000 0.201 186 K C 1.131 177.782 176.600 0.085 0.000 1.051 186 K CA 0.221 56.555 56.287 0.078 0.000 0.970 186 K CB 0.231 32.848 32.500 0.195 0.000 0.755 186 K HN 0.357 nan 8.250 nan 0.000 0.465 187 L N 2.492 123.786 121.223 0.117 0.000 2.278 187 L HA 0.110 4.361 4.340 -0.148 0.000 0.287 187 L C -0.949 175.962 176.870 0.068 0.000 1.072 187 L CA 0.104 55.019 54.840 0.124 0.000 0.819 187 L CB 0.456 42.620 42.059 0.175 0.000 1.176 187 L HN -0.157 nan 8.230 nan 0.000 0.435 188 K N 5.833 126.247 120.400 0.024 0.000 2.307 188 K HA 0.281 4.512 4.320 -0.148 0.000 0.263 188 K C -1.385 175.308 176.600 0.155 0.000 0.973 188 K CA -0.515 55.801 56.287 0.047 0.000 0.846 188 K CB 1.701 34.160 32.500 -0.068 0.000 1.100 188 K HN 0.486 nan 8.250 nan 0.000 0.438 189 Y N 2.483 122.834 120.300 0.086 0.000 2.328 189 Y HA 0.286 4.746 4.550 -0.150 0.000 0.337 189 Y C -1.413 174.633 175.900 0.243 0.000 0.966 189 Y CA -1.556 56.627 58.100 0.139 0.000 1.136 189 Y CB 0.854 39.383 38.460 0.115 0.000 1.170 189 Y HN 0.561 nan 8.280 nan 0.000 0.470 190 Y N 9.353 129.521 120.300 -0.221 0.000 2.584 190 Y HA 0.476 4.937 4.550 -0.149 0.000 0.358 190 Y C -2.776 172.985 175.900 -0.232 0.000 1.028 190 Y CA -3.043 54.941 58.100 -0.192 0.000 1.148 190 Y CB 0.710 39.132 38.460 -0.063 0.000 1.126 190 Y HN 0.446 nan 8.280 nan 0.000 0.658 191 P HA 0.278 nan 4.420 nan 0.000 0.279 191 P C -0.593 176.552 177.300 -0.258 0.000 1.239 191 P CA 0.136 63.028 63.100 -0.347 0.000 0.789 191 P CB 1.865 33.366 31.700 -0.332 0.000 0.933 192 T N -1.455 112.975 114.554 -0.207 0.000 2.896 192 T HA 0.669 4.931 4.350 -0.148 0.000 0.297 192 T C -0.253 174.345 174.700 -0.170 0.000 1.108 192 T CA -0.678 61.344 62.100 -0.130 0.000 1.004 192 T CB 1.311 70.083 68.868 -0.161 0.000 1.159 192 T HN 0.487 nan 8.240 nan 0.000 0.499 193 T N -1.538 112.959 114.554 -0.095 0.000 2.940 193 T HA 0.614 4.875 4.350 -0.148 0.000 0.288 193 T C 1.063 175.739 174.700 -0.039 0.000 1.033 193 T CA -0.122 61.903 62.100 -0.125 0.000 1.033 193 T CB 1.467 70.245 68.868 -0.150 0.000 1.079 193 T HN 0.969 nan 8.240 nan 0.000 0.496 194 T N -1.539 112.990 114.554 -0.040 0.000 3.010 194 T HA 0.313 4.574 4.350 -0.148 0.000 0.257 194 T C 1.357 176.056 174.700 -0.001 0.000 1.020 194 T CA -0.543 61.552 62.100 -0.008 0.000 0.938 194 T CB 0.123 68.991 68.868 -0.001 0.000 1.049 194 T HN 0.621 nan 8.240 nan 0.000 0.522 195 R N 0.536 121.030 120.500 -0.009 0.000 2.306 195 R HA 0.365 4.617 4.340 -0.148 0.000 0.183 195 R C 0.660 176.966 176.300 0.009 0.000 0.937 195 R CA -0.211 55.890 56.100 0.000 0.000 1.118 195 R CB 0.262 30.558 30.300 -0.006 0.000 1.224 195 R HN 0.362 nan 8.270 nan 0.000 0.597 196 E N 2.337 122.538 120.200 0.001 0.000 2.354 196 E HA -0.004 4.258 4.350 -0.148 0.000 0.269 196 E C -0.570 176.067 176.600 0.062 0.000 1.036 196 E CA -0.187 56.225 56.400 0.020 0.000 0.876 196 E CB 0.768 30.467 29.700 -0.001 0.000 1.009 196 E HN -0.022 nan 8.360 nan 0.000 0.416 197 E N 2.691 122.939 120.200 0.080 0.000 2.414 197 E HA 0.081 4.342 4.350 -0.148 0.000 0.263 197 E C -0.789 175.945 176.600 0.223 0.000 1.000 197 E CA 0.702 57.170 56.400 0.113 0.000 0.914 197 E CB 0.451 30.199 29.700 0.080 0.000 0.948 197 E HN 0.309 nan 8.360 nan 0.000 0.444 198 F N 1.692 121.642 119.950 0.000 0.000 2.703 198 F HA 0.042 4.482 4.527 -0.145 0.000 0.308 198 F C 1.061 176.852 175.800 -0.014 0.000 1.126 198 F CA -0.810 57.196 58.000 0.010 0.000 0.959 198 F CB 0.816 39.799 39.000 -0.028 0.000 1.297 198 F HN 0.505 nan 8.300 nan 0.000 0.441 199 H N 1.357 120.000 119.070 -0.712 0.000 2.491 199 H HA 0.046 4.513 4.556 -0.147 0.000 0.290 199 H C -0.632 174.435 175.328 -0.433 0.000 1.050 199 H CA 1.507 57.221 56.048 -0.557 0.000 1.309 199 H CB -0.390 28.964 29.762 -0.681 0.000 1.392 199 H HN 0.595 nan 8.280 nan 0.000 0.554 200 H N -0.126 118.358 119.070 -0.978 0.000 2.658 200 H HA 0.491 4.959 4.556 -0.148 0.000 0.337 200 H C -0.340 174.870 175.328 -0.197 0.000 1.009 200 H CA -0.633 55.082 56.048 -0.555 0.000 1.231 200 H CB 1.694 30.979 29.762 -0.795 0.000 1.508 200 H HN 0.056 nan 8.280 nan 0.000 0.517 201 M N 1.570 121.179 119.600 0.015 0.000 2.761 201 M HA 0.585 4.976 4.480 -0.148 0.000 0.305 201 M C -0.174 176.127 176.300 0.002 0.000 1.235 201 M CA -0.567 54.750 55.300 0.028 0.000 0.850 201 M CB 2.669 35.296 32.600 0.046 0.000 1.744 201 M HN 0.907 nan 8.290 nan 0.000 0.480 202 G N 1.216 110.022 108.800 0.009 0.000 2.576 202 G HA2 -0.060 3.811 3.960 -0.148 0.000 0.686 202 G HA3 -0.060 3.811 3.960 -0.148 0.000 0.686 202 G C -1.261 173.661 174.900 0.037 0.000 1.242 202 G CA -1.103 44.009 45.100 0.021 0.000 0.819 202 G HN 0.732 nan 8.290 nan 0.000 0.655 203 R N 0.168 120.698 120.500 0.051 0.000 2.784 203 R HA 0.336 4.587 4.340 -0.148 0.000 0.266 203 R C 1.725 178.086 176.300 0.103 0.000 1.044 203 R CA -0.014 56.140 56.100 0.090 0.000 1.151 203 R CB 0.485 30.837 30.300 0.087 0.000 1.037 203 R HN 0.481 nan 8.270 nan 0.000 0.478 204 I N 0.957 121.630 120.570 0.172 0.000 2.252 204 I HA -0.289 3.793 4.170 -0.148 0.000 0.245 204 I C 2.342 178.472 176.117 0.022 0.000 1.102 204 I CA 1.703 63.096 61.300 0.154 0.000 1.385 204 I CB -0.433 37.741 38.000 0.290 0.000 1.064 204 I HN 0.837 nan 8.210 nan 0.000 0.414 205 T N -1.315 113.226 114.554 -0.022 0.000 2.652 205 T HA -0.228 4.034 4.350 -0.148 0.000 0.267 205 T C 1.554 176.219 174.700 -0.058 0.000 1.039 205 T CA 1.670 63.718 62.100 -0.087 0.000 1.153 205 T CB -0.603 68.204 68.868 -0.101 0.000 0.863 205 T HN 0.223 nan 8.240 nan 0.000 0.428 206 D N 1.669 122.053 120.400 -0.028 0.000 2.117 206 D HA -0.060 4.491 4.640 -0.148 0.000 0.197 206 D C 2.164 178.434 176.300 -0.050 0.000 0.987 206 D CA 0.956 54.938 54.000 -0.030 0.000 0.829 206 D CB -0.498 40.296 40.800 -0.009 0.000 0.961 206 D HN 0.343 nan 8.370 nan 0.000 0.460 207 N N 0.172 118.846 118.700 -0.043 0.000 2.354 207 N HA 0.003 4.654 4.740 -0.148 0.000 0.179 207 N C 1.979 177.346 175.510 -0.239 0.000 1.021 207 N CA 0.140 53.137 53.050 -0.089 0.000 0.887 207 N CB -0.054 38.448 38.487 0.025 0.000 0.974 207 N HN 0.230 nan 8.380 nan 0.000 0.437 208 L N 0.282 121.382 121.223 -0.204 0.000 2.095 208 L HA 0.031 4.282 4.340 -0.148 0.000 0.204 208 L C 2.235 179.047 176.870 -0.097 0.000 1.080 208 L CA 0.722 55.390 54.840 -0.287 0.000 0.759 208 L CB -0.286 41.651 42.059 -0.204 0.000 0.914 208 L HN 0.075 nan 8.230 nan 0.000 0.439 209 A N -0.235 122.568 122.820 -0.028 0.000 1.933 209 A HA -0.205 4.026 4.320 -0.148 0.000 0.218 209 A C 2.446 180.032 177.584 0.003 0.000 1.175 209 A CA 1.958 54.004 52.037 0.015 0.000 0.628 209 A CB -0.585 18.387 19.000 -0.046 0.000 0.814 209 A HN 0.518 nan 8.150 nan 0.000 0.444 210 S N -2.239 113.429 115.700 -0.053 0.000 2.470 210 S HA 0.347 4.729 4.470 -0.148 0.000 0.225 210 S C 1.547 176.118 174.600 -0.049 0.000 1.006 210 S CA 1.221 59.395 58.200 -0.043 0.000 0.934 210 S CB -0.191 62.977 63.200 -0.052 0.000 0.778 210 S HN 1.938 nan 8.310 nan 0.000 0.517 211 G N 1.699 110.379 108.800 -0.200 0.000 2.176 211 G HA2 -0.346 3.525 3.960 -0.148 0.000 0.253 211 G HA3 -0.346 3.525 3.960 -0.148 0.000 0.253 211 G C 0.715 175.384 174.900 -0.385 0.000 0.979 211 G CA 0.585 45.473 45.100 -0.354 0.000 0.641 211 G HN 0.590 nan 8.290 nan 0.000 0.530 212 K N 0.172 120.405 120.400 -0.279 0.000 2.089 212 K HA -0.042 4.189 4.320 -0.148 0.000 0.210 212 K C 2.488 178.911 176.600 -0.295 0.000 1.048 212 K CA 2.223 58.394 56.287 -0.193 0.000 0.926 212 K CB -0.300 32.135 32.500 -0.108 0.000 0.714 212 K HN 0.594 nan 8.250 nan 0.000 0.448 213 V N 0.740 120.338 119.914 -0.527 0.000 2.407 213 V HA -0.212 3.820 4.120 -0.148 0.000 0.248 213 V C 1.754 177.594 176.094 -0.425 0.000 1.055 213 V CA 1.647 63.502 62.300 -0.741 0.000 1.049 213 V CB -0.519 30.806 31.823 -0.831 0.000 0.662 213 V HN 0.291 nan 8.190 nan 0.000 0.455 214 F N 1.122 120.988 119.950 -0.140 0.000 2.102 214 F HA -0.068 4.370 4.527 -0.148 0.000 0.298 214 F C 2.450 178.208 175.800 -0.070 0.000 1.105 214 F CA 1.747 59.702 58.000 -0.074 0.000 1.239 214 F CB -1.515 37.468 39.000 -0.028 0.000 0.991 214 F HN 0.314 nan 8.300 nan 0.000 0.474 215 E N 0.848 121.109 120.200 0.102 0.000 2.051 215 E HA -0.192 4.070 4.350 -0.148 0.000 0.192 215 E C 1.685 178.303 176.600 0.031 0.000 0.991 215 E CA 1.922 58.357 56.400 0.060 0.000 0.799 215 E CB -0.516 29.210 29.700 0.044 0.000 0.748 215 E HN 0.238 nan 8.360 nan 0.000 0.449 216 D N -0.035 120.351 120.400 -0.023 0.000 2.117 216 D HA -0.123 4.428 4.640 -0.148 0.000 0.197 216 D C 1.909 178.242 176.300 0.055 0.000 0.987 216 D CA 1.114 55.129 54.000 0.025 0.000 0.829 216 D CB -0.166 40.604 40.800 -0.050 0.000 0.961 216 D HN 0.279 nan 8.370 nan 0.000 0.460 217 L N -0.617 120.585 121.223 -0.034 0.000 2.492 217 L HA 0.150 4.402 4.340 -0.148 0.000 0.223 217 L C 1.187 178.066 176.870 0.014 0.000 1.132 217 L CA 0.394 55.230 54.840 -0.007 0.000 0.850 217 L CB -0.188 41.815 42.059 -0.093 0.000 0.966 217 L HN 0.119 nan 8.230 nan 0.000 0.454 218 G N 1.972 110.789 108.800 0.029 0.000 2.272 218 G HA2 -0.273 3.599 3.960 -0.148 0.000 0.280 218 G HA3 -0.273 3.599 3.960 -0.148 0.000 0.280 218 G C 0.042 174.950 174.900 0.014 0.000 1.067 218 G CA 0.634 45.752 45.100 0.030 0.000 0.902 218 G HN 0.489 nan 8.290 nan 0.000 0.500 219 I N -3.319 117.265 120.570 0.024 0.000 3.067 219 I HA 0.927 5.008 4.170 -0.148 0.000 0.312 219 I C 0.542 176.642 176.117 -0.030 0.000 1.073 219 I CA -1.316 59.977 61.300 -0.012 0.000 1.016 219 I CB 1.889 39.861 38.000 -0.047 0.000 1.227 219 I HN 0.471 nan 8.210 nan 0.000 0.456 220 A N 2.866 125.631 122.820 -0.092 0.000 2.445 220 A HA 0.544 4.776 4.320 -0.148 0.000 0.242 220 A C -2.348 174.973 177.584 -0.438 0.000 1.075 220 A CA -0.957 50.973 52.037 -0.177 0.000 0.777 220 A CB -0.950 17.974 19.000 -0.128 0.000 1.013 220 A HN 0.624 nan 8.150 nan 0.000 0.493 221 P HA 0.067 nan 4.420 nan 0.000 0.269 221 P C 0.212 176.973 177.300 -0.899 0.000 1.217 221 P CA -0.156 62.068 63.100 -1.462 0.000 0.783 221 P CB 0.265 31.516 31.700 -0.749 0.000 0.898 222 M N 2.426 121.372 119.600 -1.090 0.000 2.248 222 M HA -0.058 4.334 4.480 -0.148 0.000 0.343 222 M C -0.060 176.000 176.300 -0.400 0.000 1.243 222 M CA 1.153 56.042 55.300 -0.685 0.000 1.025 222 M CB -0.456 31.448 32.600 -1.160 0.000 1.759 222 M HN 0.334 nan 8.290 nan 0.000 0.452 223 N N 5.832 124.423 118.700 -0.180 0.000 2.500 223 N HA 0.390 5.041 4.740 -0.148 0.000 0.291 223 N C -2.328 173.180 175.510 -0.003 0.000 1.092 223 N CA -1.649 51.366 53.050 -0.059 0.000 0.890 223 N CB 1.846 40.307 38.487 -0.043 0.000 1.466 223 N HN 0.354 nan 8.380 nan 0.000 0.507 224 P HA -0.115 nan 4.420 nan 0.000 0.221 224 P C 0.390 177.721 177.300 0.052 0.000 1.150 224 P CA 1.153 64.282 63.100 0.049 0.000 0.800 224 P CB 0.421 32.157 31.700 0.060 0.000 0.787 225 E N -0.233 119.990 120.200 0.039 0.000 2.106 225 E HA -0.103 4.158 4.350 -0.148 0.000 0.192 225 E C 1.777 178.408 176.600 0.051 0.000 0.984 225 E CA 2.016 58.439 56.400 0.038 0.000 0.806 225 E CB -0.291 29.423 29.700 0.024 0.000 0.750 225 E HN 0.422 nan 8.360 nan 0.000 0.458 226 T N -2.157 112.433 114.554 0.060 0.000 2.969 226 T HA 0.071 4.332 4.350 -0.148 0.000 0.250 226 T C 0.303 175.089 174.700 0.143 0.000 1.021 226 T CA -0.353 61.798 62.100 0.085 0.000 1.003 226 T CB 0.324 69.229 68.868 0.062 0.000 1.040 226 T HN -0.195 nan 8.240 nan 0.000 0.492 227 D N 1.944 122.427 120.400 0.139 0.000 2.175 227 D HA 0.587 5.138 4.640 -0.148 0.000 0.248 227 D C -0.149 176.258 176.300 0.179 0.000 1.047 227 D CA -0.418 53.702 54.000 0.201 0.000 0.883 227 D CB 1.181 42.095 40.800 0.190 0.000 1.180 227 D HN 0.070 nan 8.370 nan 0.000 0.438 228 R N 0.623 121.246 120.500 0.206 0.000 2.673 228 R HA 0.873 5.124 4.340 -0.148 0.000 0.281 228 R C -1.042 175.341 176.300 0.139 0.000 0.991 228 R CA -0.989 55.208 56.100 0.162 0.000 0.896 228 R CB 1.918 32.317 30.300 0.166 0.000 1.201 228 R HN 0.444 nan 8.270 nan 0.000 0.457 229 A N 2.880 125.797 122.820 0.161 0.000 2.475 229 A HA 0.839 5.070 4.320 -0.148 0.000 0.301 229 A C -0.892 176.833 177.584 0.235 0.000 1.059 229 A CA -0.744 51.383 52.037 0.151 0.000 0.710 229 A CB 1.758 20.766 19.000 0.013 0.000 1.288 229 A HN 0.589 nan 8.150 nan 0.000 0.408 230 M N 1.676 121.431 119.600 0.259 0.000 2.393 230 M HA 0.537 4.928 4.480 -0.148 0.000 0.316 230 M C -1.328 175.197 176.300 0.374 0.000 1.087 230 M CA -0.793 54.730 55.300 0.372 0.000 0.937 230 M CB 2.194 35.122 32.600 0.547 0.000 1.668 230 M HN 0.347 nan 8.290 nan 0.000 0.438 231 V N 1.704 121.859 119.914 0.402 0.000 2.531 231 V HA 0.474 4.506 4.120 -0.148 0.000 0.301 231 V C -1.148 175.213 176.094 0.444 0.000 1.034 231 V CA -0.651 61.883 62.300 0.389 0.000 0.865 231 V CB 1.895 33.835 31.823 0.196 0.000 0.995 231 V HN 1.029 nan 8.190 nan 0.000 0.424 232 C N 4.531 124.151 119.300 0.534 0.000 2.660 232 C HA 0.901 5.272 4.460 -0.148 0.000 0.336 232 C C 0.443 175.535 174.990 0.169 0.000 1.058 232 C CA 0.495 59.691 59.018 0.296 0.000 1.368 232 C CB -0.256 27.549 27.740 0.109 0.000 1.884 232 C HN 1.204 nan 8.230 nan 0.000 0.454 233 G N 2.862 111.732 108.800 0.116 0.000 2.650 233 G HA2 0.642 4.514 3.960 -0.148 0.000 0.310 233 G HA3 0.642 4.514 3.960 -0.148 0.000 0.310 233 G C -0.374 174.452 174.900 -0.123 0.000 1.270 233 G CA 0.266 45.277 45.100 -0.149 0.000 0.810 233 G HN 1.301 nan 8.290 nan 0.000 0.493 234 S N -0.623 114.969 115.700 -0.179 0.000 2.580 234 S HA 0.173 4.554 4.470 -0.148 0.000 0.266 234 S C 1.619 176.141 174.600 -0.130 0.000 1.354 234 S CA -0.013 57.944 58.200 -0.405 0.000 1.008 234 S CB 0.828 63.938 63.200 -0.148 0.000 0.898 234 S HN 0.851 nan 8.310 nan 0.000 0.555 235 L N 1.118 122.221 121.223 -0.199 0.000 2.012 235 L HA -0.153 4.098 4.340 -0.148 0.000 0.210 235 L C 2.804 179.673 176.870 -0.000 0.000 1.073 235 L CA 2.181 56.974 54.840 -0.078 0.000 0.748 235 L CB -1.343 40.662 42.059 -0.090 0.000 0.891 235 L HN 0.999 nan 8.230 nan 0.000 0.431 236 A N -0.217 122.614 122.820 0.018 0.000 1.883 236 A HA -0.331 3.901 4.320 -0.148 0.000 0.217 236 A C 2.122 179.755 177.584 0.082 0.000 1.186 236 A CA 2.029 54.095 52.037 0.048 0.000 0.624 236 A CB -1.084 17.953 19.000 0.063 0.000 0.822 236 A HN 0.588 nan 8.150 nan 0.000 0.444 237 F N 1.348 121.284 119.950 -0.023 0.000 2.102 237 F HA -0.206 4.228 4.527 -0.155 0.000 0.298 237 F C 1.991 177.782 175.800 -0.015 0.000 1.105 237 F CA 2.110 60.105 58.000 -0.007 0.000 1.239 237 F CB -0.300 38.709 39.000 0.014 0.000 0.991 237 F HN 0.205 nan 8.300 nan 0.000 0.474 238 N N 0.593 119.336 118.700 0.071 0.000 2.069 238 N HA -0.171 4.481 4.740 -0.148 0.000 0.191 238 N C 2.043 177.485 175.510 -0.114 0.000 1.031 238 N CA 1.787 54.818 53.050 -0.032 0.000 0.852 238 N CB -0.858 37.675 38.487 0.076 0.000 1.018 238 N HN 0.268 nan 8.380 nan 0.000 0.423 239 V N 1.471 121.347 119.914 -0.064 0.000 2.343 239 V HA -0.191 3.841 4.120 -0.148 0.000 0.247 239 V C 1.563 177.594 176.094 -0.104 0.000 1.051 239 V CA 1.683 63.950 62.300 -0.055 0.000 1.036 239 V CB -0.432 31.375 31.823 -0.026 0.000 0.654 239 V HN 0.210 nan 8.190 nan 0.000 0.451 240 D N -0.238 120.079 120.400 -0.139 0.000 2.144 240 D HA -0.102 4.450 4.640 -0.148 0.000 0.200 240 D C 2.136 178.288 176.300 -0.247 0.000 0.978 240 D CA 1.066 54.969 54.000 -0.162 0.000 0.833 240 D CB -0.228 40.491 40.800 -0.134 0.000 0.961 240 D HN 0.300 nan 8.370 nan 0.000 0.470 241 V N 0.865 120.541 119.914 -0.397 0.000 2.427 241 V HA -0.231 3.800 4.120 -0.148 0.000 0.248 241 V C 2.466 178.327 176.094 -0.388 0.000 1.051 241 V CA 1.227 63.253 62.300 -0.456 0.000 1.048 241 V CB -0.402 31.013 31.823 -0.679 0.000 0.666 241 V HN 0.194 nan 8.190 nan 0.000 0.456 242 M N -0.454 118.950 119.600 -0.326 0.000 2.108 242 M HA -0.256 4.135 4.480 -0.148 0.000 0.261 242 M C 2.260 178.435 176.300 -0.209 0.000 1.066 242 M CA 2.022 57.134 55.300 -0.312 0.000 1.107 242 M CB -0.547 32.027 32.600 -0.043 0.000 1.356 242 M HN 0.213 nan 8.290 nan 0.000 0.406 243 K N -0.261 120.054 120.400 -0.142 0.000 2.063 243 K HA -0.123 4.109 4.320 -0.148 0.000 0.208 243 K C 1.865 178.391 176.600 -0.123 0.000 1.048 243 K CA 1.337 57.564 56.287 -0.100 0.000 0.928 243 K CB -0.343 32.105 32.500 -0.086 0.000 0.713 243 K HN 0.166 nan 8.250 nan 0.000 0.442 244 V N 1.828 121.647 119.914 -0.157 0.000 2.307 244 V HA -0.227 3.804 4.120 -0.148 0.000 0.245 244 V C 2.199 178.251 176.094 -0.071 0.000 1.045 244 V CA 1.562 63.789 62.300 -0.122 0.000 1.024 244 V CB -0.447 31.305 31.823 -0.119 0.000 0.651 244 V HN 0.275 nan 8.190 nan 0.000 0.449 245 L N -0.299 120.807 121.223 -0.194 0.000 2.042 245 L HA -0.237 4.015 4.340 -0.148 0.000 0.210 245 L C 2.535 179.384 176.870 -0.036 0.000 1.076 245 L CA 1.847 56.563 54.840 -0.206 0.000 0.749 245 L CB -0.647 41.026 42.059 -0.643 0.000 0.893 245 L HN 0.381 nan 8.230 nan 0.000 0.432 246 E N -0.275 119.905 120.200 -0.033 0.000 2.204 246 E HA -0.164 4.098 4.350 -0.148 0.000 0.194 246 E C 2.262 178.864 176.600 0.002 0.000 0.989 246 E CA 1.234 57.670 56.400 0.060 0.000 0.824 246 E CB 0.011 29.755 29.700 0.074 0.000 0.756 246 E HN 0.489 nan 8.360 nan 0.000 0.477 247 S N -0.267 115.391 115.700 -0.071 0.000 2.447 247 S HA -0.148 4.233 4.470 -0.148 0.000 0.233 247 S C 1.505 175.957 174.600 -0.247 0.000 1.006 247 S CA 0.678 58.774 58.200 -0.173 0.000 0.957 247 S CB -0.291 62.752 63.200 -0.263 0.000 0.773 247 S HN 0.327 nan 8.310 nan 0.000 0.507 248 Y N 1.488 121.752 120.300 -0.059 0.000 2.466 248 Y HA 0.386 4.847 4.550 -0.149 0.000 0.272 248 Y C 1.975 177.856 175.900 -0.032 0.000 1.169 248 Y CA 0.110 58.177 58.100 -0.055 0.000 1.285 248 Y CB 0.238 38.643 38.460 -0.092 0.000 1.078 248 Y HN 0.471 nan 8.280 nan 0.000 0.523 249 G N -0.109 108.750 108.800 0.098 0.000 2.176 249 G HA2 -0.251 3.620 3.960 -0.148 0.000 0.232 249 G HA3 -0.251 3.620 3.960 -0.148 0.000 0.232 249 G C -0.221 174.741 174.900 0.104 0.000 0.986 249 G CA -0.420 44.728 45.100 0.079 0.000 0.643 249 G HN 0.084 nan 8.290 nan 0.000 0.522 250 L N 1.074 122.383 121.223 0.144 0.000 2.397 250 L HA 0.690 4.942 4.340 -0.148 0.000 0.271 250 L C 1.009 178.072 176.870 0.322 0.000 1.148 250 L CA 0.112 55.081 54.840 0.215 0.000 0.825 250 L CB 0.863 43.068 42.059 0.242 0.000 1.117 250 L HN 0.290 nan 8.230 nan 0.000 0.456 251 R N 1.308 121.920 120.500 0.187 0.000 2.740 251 R HA 0.470 4.721 4.340 -0.148 0.000 0.282 251 R C -0.781 175.167 176.300 -0.587 0.000 0.969 251 R CA -0.916 55.165 56.100 -0.033 0.000 0.918 251 R CB 1.674 31.942 30.300 -0.054 0.000 1.175 251 R HN 0.517 nan 8.270 nan 0.000 0.464 252 E N 0.597 120.146 120.200 -1.084 0.000 2.354 252 E HA 0.367 4.629 4.350 -0.148 0.000 0.269 252 E C -0.430 175.860 176.600 -0.517 0.000 1.036 252 E CA -0.199 55.389 56.400 -1.353 0.000 0.876 252 E CB 0.992 30.090 29.700 -1.003 0.000 1.009 252 E HN 0.721 nan 8.360 nan 0.000 0.416 253 G N 1.610 110.197 108.800 -0.355 0.000 2.976 253 G HA2 0.786 4.658 3.960 -0.148 0.000 0.276 253 G HA3 0.786 4.658 3.960 -0.148 0.000 0.276 253 G C -1.385 173.466 174.900 -0.081 0.000 1.207 253 G CA -0.090 44.914 45.100 -0.159 0.000 0.803 253 G HN 0.794 nan 8.290 nan 0.000 0.572 254 A N -1.951 120.850 122.820 -0.031 0.000 2.438 254 A HA 0.564 4.795 4.320 -0.148 0.000 0.301 254 A C 0.710 178.303 177.584 0.015 0.000 1.101 254 A CA 0.128 52.168 52.037 0.004 0.000 0.621 254 A CB -0.292 18.710 19.000 0.004 0.000 1.350 254 A HN 0.463 nan 8.150 nan 0.000 0.496 255 N N 0.695 119.410 118.700 0.025 0.000 2.060 255 N HA -0.249 4.403 4.740 -0.148 0.000 0.195 255 N C 2.082 177.601 175.510 0.015 0.000 1.028 255 N CA 2.330 55.394 53.050 0.024 0.000 0.861 255 N CB -0.267 38.235 38.487 0.024 0.000 1.029 255 N HN 0.815 nan 8.380 nan 0.000 0.428 256 S N 0.185 115.891 115.700 0.010 0.000 2.359 256 S HA -0.151 4.230 4.470 -0.148 0.000 0.223 256 S C 0.983 175.584 174.600 0.001 0.000 1.039 256 S CA 1.066 59.269 58.200 0.005 0.000 1.042 256 S CB -0.134 63.067 63.200 0.002 0.000 0.915 256 S HN 0.351 nan 8.310 nan 0.000 0.439 257 E N 2.107 122.305 120.200 -0.004 0.000 2.580 257 E HA 0.378 4.640 4.350 -0.148 0.000 0.248 257 E C -3.090 173.502 176.600 -0.013 0.000 1.018 257 E CA -2.664 53.730 56.400 -0.009 0.000 0.775 257 E CB 1.459 31.150 29.700 -0.015 0.000 1.378 257 E HN 0.249 nan 8.360 nan 0.000 0.401 258 P HA 0.118 nan 4.420 nan 0.000 0.271 258 P C -0.363 176.935 177.300 -0.005 0.000 1.216 258 P CA 0.080 63.184 63.100 0.007 0.000 0.771 258 P CB 1.217 32.935 31.700 0.030 0.000 0.864 259 R N 1.999 122.486 120.500 -0.022 0.000 2.841 259 R HA 0.299 4.550 4.340 -0.148 0.000 0.098 259 R C 0.819 177.127 176.300 0.013 0.000 0.781 259 R CA -0.367 55.717 56.100 -0.027 0.000 0.587 259 R CB -0.147 30.099 30.300 -0.089 0.000 0.551 259 R HN 0.217 nan 8.270 nan 0.000 0.341 260 E N -0.001 120.203 120.200 0.006 0.000 2.389 260 E HA 0.153 4.415 4.350 -0.148 0.000 0.199 260 E C -0.593 176.140 176.600 0.223 0.000 0.978 260 E CA 0.364 56.835 56.400 0.119 0.000 0.912 260 E CB 0.445 30.237 29.700 0.153 0.000 0.907 260 E HN 0.245 nan 8.360 nan 0.000 0.494 261 F N -1.140 118.840 119.950 0.050 0.000 2.645 261 F HA 0.673 5.108 4.527 -0.154 0.000 0.310 261 F C -1.105 174.738 175.800 0.071 0.000 1.102 261 F CA -1.851 56.183 58.000 0.057 0.000 0.952 261 F CB 1.021 40.037 39.000 0.028 0.000 1.326 261 F HN -0.245 nan 8.300 nan 0.000 0.456 262 V N 0.752 120.883 119.914 0.362 0.000 2.925 262 V HA 0.946 4.978 4.120 -0.148 0.000 0.311 262 V C -1.031 175.263 176.094 0.334 0.000 1.104 262 V CA -0.593 61.857 62.300 0.249 0.000 0.954 262 V CB 0.909 32.840 31.823 0.180 0.000 1.022 262 V HN 1.662 nan 8.190 nan 0.000 0.427 263 V N 0.132 120.202 119.914 0.260 0.000 3.040 263 V HA 0.958 4.989 4.120 -0.148 0.000 0.312 263 V C -0.839 175.351 176.094 0.161 0.000 1.115 263 V CA -0.368 62.071 62.300 0.232 0.000 0.998 263 V CB 1.831 33.786 31.823 0.220 0.000 1.042 263 V HN 1.382 nan 8.190 nan 0.000 0.433 264 E N 1.457 121.738 120.200 0.136 0.000 2.363 264 E HA 0.409 4.670 4.350 -0.148 0.000 0.281 264 E C -1.434 175.171 176.600 0.008 0.000 0.953 264 E CA -0.838 55.602 56.400 0.066 0.000 0.778 264 E CB 2.296 32.036 29.700 0.067 0.000 1.220 264 E HN 0.844 nan 8.360 nan 0.000 0.431 265 K N 2.047 122.404 120.400 -0.070 0.000 2.322 265 K HA 0.301 4.533 4.320 -0.148 0.000 0.283 265 K C 0.591 177.075 176.600 -0.192 0.000 1.042 265 K CA 0.394 56.588 56.287 -0.154 0.000 0.958 265 K CB 1.258 33.635 32.500 -0.205 0.000 0.984 265 K HN 0.552 nan 8.250 nan 0.000 0.473 266 A N 4.407 127.114 122.820 -0.188 0.000 2.015 266 A HA 0.007 4.239 4.320 -0.148 0.000 0.219 266 A C 0.325 177.916 177.584 0.011 0.000 1.163 266 A CA 1.030 53.019 52.037 -0.082 0.000 0.646 266 A CB -0.522 18.505 19.000 0.045 0.000 0.806 266 A HN 0.734 nan 8.150 nan 0.000 0.448 267 F N -5.402 114.454 119.950 -0.157 0.000 2.770 267 F HA 0.601 5.035 4.527 -0.154 0.000 0.313 267 F C -1.319 174.415 175.800 -0.110 0.000 1.154 267 F CA -1.478 56.423 58.000 -0.164 0.000 0.923 267 F CB 0.937 39.842 39.000 -0.157 0.000 1.301 267 F HN -0.241 nan 8.300 nan 0.000 0.449 268 V N 2.277 122.198 119.914 0.012 0.000 2.394 268 V HA 0.871 4.902 4.120 -0.148 0.000 0.282 268 V C 0.424 176.586 176.094 0.113 0.000 1.031 268 V CA 0.532 62.809 62.300 -0.038 0.000 0.881 268 V CB 0.508 32.312 31.823 -0.032 0.000 0.982 268 V HN 1.598 nan 8.190 nan 0.000 0.451 269 G N 0.000 108.833 108.800 0.055 0.000 5.446 269 G HA2 0.000 3.871 3.960 -0.148 0.000 0.244 269 G HA3 0.000 3.871 3.960 -0.148 0.000 0.244 269 G CA 0.000 45.177 45.100 0.128 0.000 0.502 269 G HN 0.000 nan 8.290 nan 0.000 0.925