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 3b5m_1_D DATA FIRST_RESID 0 DATA SEQUENCE SLILESLVTT LDEQGRINLA PLGPIVLPPQ SPGGLPQFLL RPYEGSTTCD DATA SEQUENCE NLLASGNAVI HVIDDALLIA KTAIGKVDAS DLVVPIPGLE DTHVRLKRCH DATA SEQUENCE RWFAVRVTQR AGTPPRHELT ARCLASGLVD PFFGFNRAKH AVIEAAVAAT DATA SEQUENCE RLHLLPPEEI EEELERARIA IEKTGGEPER EALQLIRRHV RESSI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.607 174.600 0.012 0.000 1.055 0 S CA 0.000 58.206 58.200 0.009 0.000 1.107 0 S CB 0.000 63.208 63.200 0.013 0.000 0.593 1 L N 2.226 123.453 121.223 0.007 0.000 2.342 1 L HA 0.566 4.906 4.340 0.000 0.000 0.285 1 L C -1.205 175.682 176.870 0.028 0.000 1.095 1 L CA 0.373 55.219 54.840 0.011 0.000 0.843 1 L CB -0.792 41.265 42.059 -0.003 0.000 1.201 1 L HN 0.560 nan 8.230 nan 0.000 0.445 2 I N 5.480 126.074 120.570 0.039 0.000 2.406 2 I HA 0.265 4.435 4.170 0.000 0.000 0.290 2 I C -0.722 175.439 176.117 0.072 0.000 0.999 2 I CA -0.914 60.421 61.300 0.059 0.000 1.124 2 I CB 1.893 39.924 38.000 0.052 0.000 1.289 2 I HN 0.444 nan 8.210 nan 0.000 0.441 3 L N 6.840 128.124 121.223 0.101 0.000 2.276 3 L HA 0.350 4.690 4.340 0.000 0.000 0.286 3 L C -0.046 176.892 176.870 0.113 0.000 1.061 3 L CA 0.028 54.940 54.840 0.120 0.000 0.807 3 L CB 0.635 42.793 42.059 0.165 0.000 1.177 3 L HN 0.407 nan 8.230 nan 0.000 0.429 4 E N 4.168 124.438 120.200 0.116 0.000 2.003 4 E HA 0.228 4.579 4.350 0.000 0.000 0.279 4 E C -0.302 176.383 176.600 0.142 0.000 1.132 4 E CA 0.002 56.470 56.400 0.113 0.000 0.888 4 E CB 0.454 30.218 29.700 0.106 0.000 1.056 4 E HN 0.677 nan 8.360 nan 0.000 0.399 5 S N 2.812 118.589 115.700 0.128 0.000 2.726 5 S HA 0.683 5.153 4.470 0.000 0.000 0.308 5 S C -0.125 174.552 174.600 0.130 0.000 1.115 5 S CA -0.906 57.385 58.200 0.153 0.000 0.965 5 S CB 1.249 64.530 63.200 0.134 0.000 1.145 5 S HN 0.355 nan 8.310 nan 0.000 0.532 6 L N 1.393 122.712 121.223 0.159 0.000 2.329 6 L HA 0.741 5.082 4.340 0.000 0.000 0.279 6 L C -0.780 176.218 176.870 0.213 0.000 1.014 6 L CA -0.988 53.924 54.840 0.119 0.000 0.814 6 L CB 1.883 43.962 42.059 0.034 0.000 1.257 6 L HN 0.605 nan 8.230 nan 0.000 0.424 7 V N 2.383 122.384 119.914 0.145 0.000 2.540 7 V HA 0.592 4.713 4.120 0.000 0.000 0.302 7 V C -0.075 176.095 176.094 0.127 0.000 1.035 7 V CA -0.203 62.194 62.300 0.162 0.000 0.873 7 V CB 2.326 34.193 31.823 0.074 0.000 0.992 7 V HN 0.878 nan 8.190 nan 0.000 0.428 8 T N 2.677 117.339 114.554 0.180 0.000 2.867 8 T HA 0.838 5.188 4.350 0.000 0.000 0.282 8 T C -0.166 174.563 174.700 0.049 0.000 1.000 8 T CA -0.125 62.036 62.100 0.102 0.000 1.042 8 T CB 1.529 70.479 68.868 0.137 0.000 0.973 8 T HN 1.040 nan 8.240 nan 0.000 0.465 9 T N 0.158 114.716 114.554 0.007 0.000 2.841 9 T HA 0.701 5.051 4.350 0.000 0.000 0.296 9 T C -0.966 173.710 174.700 -0.039 0.000 1.166 9 T CA -1.129 60.951 62.100 -0.033 0.000 1.007 9 T CB 1.182 70.032 68.868 -0.030 0.000 1.253 9 T HN 0.655 nan 8.240 nan 0.000 0.511 10 L N 1.815 123.001 121.223 -0.062 0.000 2.362 10 L HA 0.580 4.921 4.340 0.000 0.000 0.271 10 L C -0.152 176.690 176.870 -0.045 0.000 1.002 10 L CA -1.159 53.650 54.840 -0.051 0.000 0.818 10 L CB 1.895 43.916 42.059 -0.062 0.000 1.298 10 L HN 0.917 nan 8.230 nan 0.000 0.420 11 D N 0.352 120.732 120.400 -0.033 0.000 2.440 11 D HA 0.040 4.680 4.640 0.000 0.000 0.269 11 D C 0.604 176.887 176.300 -0.028 0.000 1.249 11 D CA -0.302 53.681 54.000 -0.028 0.000 1.055 11 D CB 0.639 41.426 40.800 -0.020 0.000 1.104 11 D HN 0.531 nan 8.370 nan 0.000 0.561 12 E N -1.412 118.774 120.200 -0.023 0.000 2.268 12 E HA -0.151 4.200 4.350 0.000 0.000 0.195 12 E C 1.268 177.858 176.600 -0.016 0.000 0.995 12 E CA 0.817 57.205 56.400 -0.020 0.000 0.836 12 E CB 0.009 29.699 29.700 -0.017 0.000 0.763 12 E HN 0.367 nan 8.360 nan 0.000 0.491 13 Q N -0.948 118.843 119.800 -0.015 0.000 2.280 13 Q HA 0.157 4.497 4.340 0.000 0.000 0.201 13 Q C 0.867 176.858 176.000 -0.015 0.000 0.890 13 Q CA 0.544 56.339 55.803 -0.013 0.000 0.947 13 Q CB 1.117 29.849 28.738 -0.011 0.000 1.081 13 Q HN 0.341 nan 8.270 nan 0.000 0.502 14 G N 0.652 109.441 108.800 -0.019 0.000 2.159 14 G HA2 -0.334 3.626 3.960 0.000 0.000 0.256 14 G HA3 -0.334 3.626 3.960 0.000 0.000 0.256 14 G C -0.067 174.821 174.900 -0.020 0.000 0.977 14 G CA -0.218 44.870 45.100 -0.021 0.000 0.652 14 G HN 0.267 nan 8.290 nan 0.000 0.531 15 R N -0.092 120.397 120.500 -0.018 0.000 2.489 15 R HA 0.423 4.763 4.340 0.000 0.000 0.287 15 R C 0.605 176.893 176.300 -0.019 0.000 1.053 15 R CA -0.040 56.050 56.100 -0.017 0.000 1.036 15 R CB 0.560 30.852 30.300 -0.014 0.000 0.966 15 R HN 0.356 nan 8.270 nan 0.000 0.432 16 I N 2.497 123.055 120.570 -0.018 0.000 2.395 16 I HA 0.073 4.243 4.170 0.000 0.000 0.289 16 I C 0.251 176.358 176.117 -0.016 0.000 1.023 16 I CA -0.219 61.070 61.300 -0.019 0.000 1.350 16 I CB 1.040 39.028 38.000 -0.020 0.000 1.409 16 I HN 0.525 nan 8.210 nan 0.000 0.507 17 N N 5.564 124.256 118.700 -0.013 0.000 2.314 17 N HA 0.628 5.368 4.740 0.000 0.000 0.304 17 N C -1.619 173.888 175.510 -0.005 0.000 1.073 17 N CA -0.587 52.458 53.050 -0.008 0.000 0.822 17 N CB 1.624 40.109 38.487 -0.004 0.000 1.280 17 N HN 0.412 nan 8.380 nan 0.000 0.489 18 L N 2.764 123.981 121.223 -0.009 0.000 2.376 18 L HA 0.935 5.275 4.340 0.000 0.000 0.275 18 L C -1.329 175.538 176.870 -0.006 0.000 0.987 18 L CA -0.353 54.479 54.840 -0.013 0.000 0.828 18 L CB 1.123 43.158 42.059 -0.039 0.000 1.249 18 L HN 0.693 nan 8.230 nan 0.000 0.409 19 A N 5.112 127.937 122.820 0.010 0.000 2.609 19 A HA 0.942 5.262 4.320 0.000 0.000 0.291 19 A C -3.036 174.564 177.584 0.027 0.000 1.096 19 A CA -1.410 50.635 52.037 0.013 0.000 0.684 19 A CB 1.445 20.457 19.000 0.020 0.000 1.282 19 A HN 0.492 nan 8.150 nan 0.000 0.412 20 P HA 0.530 nan 4.420 nan 0.000 0.271 20 P C -1.035 176.293 177.300 0.047 0.000 1.218 20 P CA -0.031 63.092 63.100 0.038 0.000 0.780 20 P CB 0.667 32.382 31.700 0.027 0.000 0.901 21 L N 1.603 122.860 121.223 0.057 0.000 2.466 21 L HA 0.690 5.030 4.340 0.000 0.000 0.258 21 L C -0.192 176.715 176.870 0.061 0.000 0.973 21 L CA -0.201 54.672 54.840 0.056 0.000 0.826 21 L CB 2.046 44.132 42.059 0.045 0.000 1.372 21 L HN 0.474 nan 8.230 nan 0.000 0.409 22 G N 3.540 112.378 108.800 0.063 0.000 4.373 22 G HA2 0.479 4.439 3.960 0.000 0.000 0.337 22 G HA3 0.479 4.439 3.960 0.000 0.000 0.337 22 G C -2.734 172.212 174.900 0.077 0.000 1.442 22 G CA -0.950 44.192 45.100 0.069 0.000 1.150 22 G HN 0.416 nan 8.290 nan 0.000 0.517 23 P HA 0.222 nan 4.420 nan 0.000 0.271 23 P C 0.216 177.604 177.300 0.145 0.000 1.218 23 P CA -0.204 62.966 63.100 0.116 0.000 0.780 23 P CB 1.865 33.628 31.700 0.105 0.000 0.901 24 I N 1.963 122.610 120.570 0.128 0.000 2.496 24 I HA 0.066 4.236 4.170 0.000 0.000 0.285 24 I C 0.437 176.606 176.117 0.087 0.000 1.080 24 I CA -0.532 60.820 61.300 0.088 0.000 1.404 24 I CB 0.811 38.841 38.000 0.050 0.000 1.403 24 I HN 0.031 nan 8.210 nan 0.000 0.539 25 V N 7.986 127.909 119.914 0.016 0.000 2.348 25 V HA 0.254 4.374 4.120 0.000 0.000 0.270 25 V C 0.212 176.185 176.094 -0.203 0.000 1.037 25 V CA -0.479 61.731 62.300 -0.150 0.000 0.872 25 V CB 0.781 32.540 31.823 -0.108 0.000 1.002 25 V HN 0.443 nan 8.190 nan 0.000 0.464 26 L N 8.608 129.649 121.223 -0.303 0.000 2.265 26 L HA 0.441 4.781 4.340 0.000 0.000 0.288 26 L C -1.956 174.768 176.870 -0.243 0.000 1.058 26 L CA -1.681 53.029 54.840 -0.215 0.000 0.809 26 L CB 1.474 43.424 42.059 -0.182 0.000 1.179 26 L HN 0.403 nan 8.230 nan 0.000 0.429 27 P HA 0.197 nan 4.420 nan 0.000 0.272 27 P C -2.539 174.679 177.300 -0.136 0.000 1.230 27 P CA -1.223 61.789 63.100 -0.147 0.000 0.788 27 P CB -0.139 31.505 31.700 -0.095 0.000 0.949 28 P HA 0.118 nan 4.420 nan 0.000 0.274 28 P C 0.891 178.150 177.300 -0.068 0.000 1.246 28 P CA -0.130 62.913 63.100 -0.095 0.000 0.795 28 P CB 0.790 32.442 31.700 -0.080 0.000 1.006 29 Q N -0.281 119.486 119.800 -0.055 0.000 2.119 29 Q HA 0.009 4.349 4.340 0.000 0.000 0.201 29 Q C 0.385 176.364 176.000 -0.036 0.000 0.972 29 Q CA 1.379 57.157 55.803 -0.042 0.000 0.847 29 Q CB -0.213 28.504 28.738 -0.034 0.000 0.903 29 Q HN 0.430 nan 8.270 nan 0.000 0.433 30 S N 1.611 117.290 115.700 -0.035 0.000 2.482 30 S HA 0.407 4.877 4.470 0.000 0.000 0.303 30 S C -2.509 172.073 174.600 -0.031 0.000 1.091 30 S CA -1.251 56.931 58.200 -0.029 0.000 1.057 30 S CB 2.071 65.257 63.200 -0.025 0.000 1.031 30 S HN 0.025 nan 8.310 nan 0.000 0.485 31 P HA 0.199 nan 4.420 nan 0.000 0.264 31 P C 0.917 178.204 177.300 -0.023 0.000 1.193 31 P CA 0.743 63.828 63.100 -0.025 0.000 0.763 31 P CB 0.241 31.929 31.700 -0.020 0.000 0.810 32 G N 1.776 110.563 108.800 -0.022 0.000 2.217 32 G HA2 -0.171 3.789 3.960 0.000 0.000 0.246 32 G HA3 -0.171 3.789 3.960 0.000 0.000 0.246 32 G C 0.559 175.447 174.900 -0.020 0.000 0.990 32 G CA -0.053 45.036 45.100 -0.019 0.000 0.627 32 G HN 0.902 nan 8.290 nan 0.000 0.522 33 G N -0.395 108.389 108.800 -0.027 0.000 2.634 33 G HA2 0.553 4.514 3.960 0.000 0.000 0.255 33 G HA3 0.553 4.514 3.960 0.000 0.000 0.255 33 G C 0.356 175.239 174.900 -0.029 0.000 1.205 33 G CA -0.515 44.568 45.100 -0.029 0.000 0.884 33 G HN 0.676 nan 8.290 nan 0.000 0.549 34 L N 2.015 123.223 121.223 -0.025 0.000 2.371 34 L HA 0.278 4.618 4.340 0.000 0.000 0.272 34 L C -1.387 175.407 176.870 -0.127 0.000 1.124 34 L CA -1.526 53.303 54.840 -0.019 0.000 0.816 34 L CB 1.380 43.460 42.059 0.034 0.000 1.129 34 L HN 0.394 nan 8.230 nan 0.000 0.448 35 P HA 0.175 nan 4.420 nan 0.000 0.277 35 P C -1.230 175.728 177.300 -0.571 0.000 1.271 35 P CA -0.552 62.262 63.100 -0.477 0.000 0.795 35 P CB 0.948 32.196 31.700 -0.753 0.000 1.101 36 Q N -0.723 118.736 119.800 -0.569 0.000 2.252 36 Q HA 0.616 4.956 4.340 0.000 0.000 0.256 36 Q C -0.968 174.568 176.000 -0.773 0.000 1.020 36 Q CA -0.506 55.011 55.803 -0.476 0.000 0.913 36 Q CB 1.209 29.834 28.738 -0.189 0.000 1.286 36 Q HN 0.369 nan 8.270 nan 0.000 0.480 37 F N 0.371 120.266 119.950 -0.091 0.000 2.588 37 F HA 0.406 4.933 4.527 0.000 0.000 0.310 37 F C -0.921 174.858 175.800 -0.036 0.000 1.082 37 F CA -0.895 57.057 58.000 -0.080 0.000 0.929 37 F CB 1.321 40.267 39.000 -0.089 0.000 1.254 37 F HN 0.248 nan 8.300 nan 0.000 0.455 38 L N 4.299 125.618 121.223 0.159 0.000 2.280 38 L HA 0.596 4.936 4.340 0.000 0.000 0.287 38 L C -1.174 175.765 176.870 0.116 0.000 1.023 38 L CA -0.278 54.626 54.840 0.108 0.000 0.819 38 L CB 0.654 42.750 42.059 0.061 0.000 1.212 38 L HN 0.465 nan 8.230 nan 0.000 0.420 39 L N 5.654 126.938 121.223 0.101 0.000 2.307 39 L HA 0.586 4.926 4.340 0.000 0.000 0.282 39 L C 0.194 177.115 176.870 0.085 0.000 1.051 39 L CA -0.589 54.301 54.840 0.083 0.000 0.804 39 L CB 1.105 43.201 42.059 0.062 0.000 1.197 39 L HN 0.556 nan 8.230 nan 0.000 0.431 40 R N 2.806 123.359 120.500 0.089 0.000 2.681 40 R HA 0.293 4.633 4.340 0.000 0.000 0.277 40 R C -2.448 173.925 176.300 0.122 0.000 1.563 40 R CA -1.394 54.769 56.100 0.105 0.000 1.673 40 R CB 0.681 31.037 30.300 0.092 0.000 1.258 40 R HN 0.434 nan 8.270 nan 0.000 0.650 41 P HA -0.039 nan 4.420 nan 0.000 0.274 41 P C -0.944 176.469 177.300 0.187 0.000 1.231 41 P CA -0.333 62.846 63.100 0.132 0.000 0.790 41 P CB 0.744 32.490 31.700 0.076 0.000 0.951 42 Y N 1.238 121.581 120.300 0.073 0.000 2.359 42 Y HA 0.154 4.704 4.550 0.000 0.000 0.334 42 Y C 0.927 176.881 175.900 0.090 0.000 1.058 42 Y CA -0.523 57.624 58.100 0.078 0.000 1.244 42 Y CB 0.409 38.905 38.460 0.060 0.000 1.187 42 Y HN 0.363 nan 8.280 nan 0.000 0.510 43 E N 4.321 124.274 120.200 -0.411 0.000 2.529 43 E HA 0.232 4.582 4.350 0.000 0.000 0.259 43 E C 1.084 177.542 176.600 -0.236 0.000 0.966 43 E CA 1.447 57.696 56.400 -0.252 0.000 0.937 43 E CB -0.103 29.445 29.700 -0.253 0.000 0.923 43 E HN 0.905 nan 8.360 nan 0.000 0.468 44 G N 3.080 111.843 108.800 -0.060 0.000 2.217 44 G HA2 -0.305 3.655 3.960 0.000 0.000 0.246 44 G HA3 -0.305 3.655 3.960 0.000 0.000 0.246 44 G C 0.303 175.237 174.900 0.057 0.000 0.990 44 G CA 0.478 45.577 45.100 -0.002 0.000 0.627 44 G HN 1.183 nan 8.290 nan 0.000 0.522 45 S N 0.044 115.802 115.700 0.098 0.000 2.593 45 S HA 0.525 4.996 4.470 0.000 0.000 0.269 45 S C 1.503 176.133 174.600 0.049 0.000 1.334 45 S CA 0.978 59.241 58.200 0.106 0.000 1.015 45 S CB 1.390 64.680 63.200 0.150 0.000 0.912 45 S HN 0.515 nan 8.310 nan 0.000 0.541 46 T N 2.414 116.992 114.554 0.039 0.000 2.720 46 T HA -0.121 4.229 4.350 0.000 0.000 0.268 46 T C 1.901 176.606 174.700 0.008 0.000 1.037 46 T CA 2.131 64.242 62.100 0.017 0.000 1.144 46 T CB -0.998 67.878 68.868 0.013 0.000 0.864 46 T HN 0.812 nan 8.240 nan 0.000 0.444 47 T N 0.993 115.559 114.554 0.020 0.000 2.684 47 T HA -0.171 4.179 4.350 0.000 0.000 0.267 47 T C 2.273 176.971 174.700 -0.004 0.000 1.036 47 T CA 1.332 63.439 62.100 0.013 0.000 1.148 47 T CB -0.851 68.035 68.868 0.030 0.000 0.863 47 T HN 0.519 nan 8.240 nan 0.000 0.436 48 C N 1.596 120.898 119.300 0.003 0.000 2.446 48 C HA -0.102 4.359 4.460 0.000 0.000 0.277 48 C C 2.437 177.378 174.990 -0.082 0.000 1.275 48 C CA 0.886 59.879 59.018 -0.041 0.000 1.727 48 C CB -1.250 26.479 27.740 -0.019 0.000 2.010 48 C HN 0.486 nan 8.230 nan 0.000 0.486 49 D N 0.898 121.268 120.400 -0.050 0.000 2.104 49 D HA -0.110 4.531 4.640 0.000 0.000 0.194 49 D C 1.867 178.134 176.300 -0.055 0.000 0.994 49 D CA 1.384 55.352 54.000 -0.053 0.000 0.830 49 D CB -0.611 40.172 40.800 -0.028 0.000 0.959 49 D HN 0.535 nan 8.370 nan 0.000 0.452 50 N N 0.254 118.928 118.700 -0.043 0.000 2.188 50 N HA -0.053 4.688 4.740 0.000 0.000 0.184 50 N C 2.073 177.549 175.510 -0.056 0.000 1.018 50 N CA 0.280 53.302 53.050 -0.046 0.000 0.858 50 N CB -0.386 38.078 38.487 -0.038 0.000 0.989 50 N HN 0.232 nan 8.380 nan 0.000 0.426 51 L N 0.470 121.658 121.223 -0.059 0.000 2.046 51 L HA -0.077 4.263 4.340 0.000 0.000 0.208 51 L C 2.097 178.922 176.870 -0.075 0.000 1.077 51 L CA 0.806 55.610 54.840 -0.061 0.000 0.747 51 L CB -0.306 41.720 42.059 -0.054 0.000 0.896 51 L HN 0.131 nan 8.230 nan 0.000 0.432 52 L N -0.941 120.216 121.223 -0.110 0.000 2.093 52 L HA -0.146 4.195 4.340 0.000 0.000 0.208 52 L C 2.767 179.594 176.870 -0.071 0.000 1.085 52 L CA 0.985 55.753 54.840 -0.120 0.000 0.755 52 L CB -0.636 41.311 42.059 -0.186 0.000 0.904 52 L HN 0.227 nan 8.230 nan 0.000 0.435 53 A N -0.159 122.625 122.820 -0.061 0.000 1.872 53 A HA -0.151 4.169 4.320 0.000 0.000 0.214 53 A C 2.466 180.028 177.584 -0.036 0.000 1.187 53 A CA 1.817 53.828 52.037 -0.043 0.000 0.614 53 A CB -0.409 18.568 19.000 -0.039 0.000 0.826 53 A HN 0.470 nan 8.150 nan 0.000 0.442 54 S N -2.829 112.845 115.700 -0.044 0.000 2.497 54 S HA 0.392 4.862 4.470 0.000 0.000 0.221 54 S C 1.541 176.120 174.600 -0.034 0.000 1.037 54 S CA 1.227 59.401 58.200 -0.044 0.000 0.920 54 S CB -0.062 63.096 63.200 -0.070 0.000 0.800 54 S HN 1.918 nan 8.310 nan 0.000 0.505 55 G N 1.745 110.525 108.800 -0.033 0.000 2.155 55 G HA2 -0.220 3.740 3.960 0.000 0.000 0.257 55 G HA3 -0.220 3.740 3.960 0.000 0.000 0.257 55 G C -0.251 174.649 174.900 -0.001 0.000 0.983 55 G CA 0.269 45.363 45.100 -0.010 0.000 0.676 55 G HN 0.574 nan 8.290 nan 0.000 0.528 56 N N 0.373 119.039 118.700 -0.058 0.000 2.319 56 N HA 0.841 5.581 4.740 0.000 0.000 0.305 56 N C -0.022 175.410 175.510 -0.130 0.000 1.103 56 N CA 0.490 53.463 53.050 -0.127 0.000 0.815 56 N CB 2.111 40.338 38.487 -0.433 0.000 1.288 56 N HN 1.035 nan 8.380 nan 0.000 0.493 57 A N 0.333 123.129 122.820 -0.039 0.000 2.601 57 A HA 0.647 4.967 4.320 0.000 0.000 0.291 57 A C -1.612 176.057 177.584 0.142 0.000 1.075 57 A CA -0.548 51.491 52.037 0.004 0.000 0.671 57 A CB 1.044 20.047 19.000 0.006 0.000 1.277 57 A HN 0.273 nan 8.150 nan 0.000 0.417 58 V N 1.434 121.414 119.914 0.110 0.000 2.444 58 V HA 0.451 4.571 4.120 0.000 0.000 0.294 58 V C -0.505 175.563 176.094 -0.043 0.000 1.022 58 V CA -0.169 62.169 62.300 0.063 0.000 0.850 58 V CB 1.300 33.139 31.823 0.027 0.000 0.992 58 V HN 0.668 nan 8.190 nan 0.000 0.426 59 I N 4.651 125.164 120.570 -0.096 0.000 2.353 59 I HA 0.465 4.635 4.170 0.000 0.000 0.293 59 I C -0.506 175.601 176.117 -0.016 0.000 0.992 59 I CA -0.367 60.897 61.300 -0.061 0.000 1.268 59 I CB 1.055 38.860 38.000 -0.326 0.000 1.387 59 I HN 0.653 nan 8.210 nan 0.000 0.478 60 H N 4.113 123.286 119.070 0.172 0.000 2.489 60 H HA 0.413 4.970 4.556 0.000 0.000 0.343 60 H C -0.733 174.733 175.328 0.229 0.000 1.086 60 H CA -0.689 55.484 56.048 0.208 0.000 1.198 60 H CB 1.798 31.656 29.762 0.160 0.000 1.490 60 H HN 0.199 nan 8.280 nan 0.000 0.504 61 V N 5.478 125.616 119.914 0.374 0.000 2.408 61 V HA 0.168 4.289 4.120 0.000 0.000 0.267 61 V C 0.200 176.560 176.094 0.443 0.000 1.047 61 V CA -0.259 62.284 62.300 0.405 0.000 0.937 61 V CB 0.014 32.087 31.823 0.416 0.000 0.999 61 V HN 0.584 nan 8.190 nan 0.000 0.472 62 I N 2.684 123.504 120.570 0.417 0.000 2.828 62 I HA 0.608 4.778 4.170 0.000 0.000 0.302 62 I C -0.048 176.177 176.117 0.182 0.000 1.101 62 I CA -1.050 60.412 61.300 0.270 0.000 1.031 62 I CB 2.333 40.419 38.000 0.143 0.000 1.231 62 I HN 0.591 nan 8.210 nan 0.000 0.427 63 D N 1.124 121.398 120.400 -0.210 0.000 2.368 63 D HA 0.091 4.731 4.640 0.000 0.000 0.218 63 D C -0.063 176.125 176.300 -0.187 0.000 1.112 63 D CA 0.006 53.726 54.000 -0.467 0.000 0.834 63 D CB -0.090 40.041 40.800 -1.116 0.000 0.953 63 D HN 0.483 nan 8.370 nan 0.000 0.505 64 D N 0.706 121.059 120.400 -0.079 0.000 2.500 64 D HA 0.353 4.993 4.640 0.000 0.000 0.219 64 D C 1.127 177.414 176.300 -0.022 0.000 1.137 64 D CA -0.324 53.639 54.000 -0.061 0.000 0.946 64 D CB 0.914 41.687 40.800 -0.046 0.000 1.022 64 D HN 0.109 nan 8.370 nan 0.000 0.518 65 A N 3.478 126.284 122.820 -0.024 0.000 1.969 65 A HA -0.150 4.171 4.320 0.000 0.000 0.218 65 A C 1.920 179.495 177.584 -0.014 0.000 1.169 65 A CA 0.649 52.688 52.037 0.003 0.000 0.635 65 A CB -0.288 18.718 19.000 0.010 0.000 0.810 65 A HN 0.554 nan 8.150 nan 0.000 0.445 66 L N -0.806 120.396 121.223 -0.035 0.000 2.046 66 L HA -0.113 4.227 4.340 0.000 0.000 0.208 66 L C 2.165 179.016 176.870 -0.031 0.000 1.077 66 L CA 1.980 56.799 54.840 -0.036 0.000 0.747 66 L CB -0.553 41.479 42.059 -0.046 0.000 0.896 66 L HN 0.316 nan 8.230 nan 0.000 0.432 67 L N -0.669 120.535 121.223 -0.031 0.000 2.093 67 L HA -0.108 4.232 4.340 0.000 0.000 0.208 67 L C 2.326 179.182 176.870 -0.023 0.000 1.085 67 L CA 1.592 56.413 54.840 -0.031 0.000 0.755 67 L CB -0.486 41.551 42.059 -0.037 0.000 0.904 67 L HN 0.302 nan 8.230 nan 0.000 0.435 68 I N -0.587 119.979 120.570 -0.008 0.000 2.163 68 I HA -0.340 3.831 4.170 0.000 0.000 0.243 68 I C 2.571 178.679 176.117 -0.014 0.000 1.085 68 I CA 1.292 62.593 61.300 0.002 0.000 1.347 68 I CB -0.642 37.374 38.000 0.027 0.000 1.044 68 I HN 0.344 nan 8.210 nan 0.000 0.408 69 A N 0.820 123.629 122.820 -0.019 0.000 1.883 69 A HA -0.245 4.076 4.320 0.000 0.000 0.217 69 A C 2.316 179.866 177.584 -0.056 0.000 1.186 69 A CA 1.781 53.797 52.037 -0.034 0.000 0.624 69 A CB -0.516 18.468 19.000 -0.027 0.000 0.822 69 A HN 0.326 nan 8.150 nan 0.000 0.444 70 K N -0.706 119.666 120.400 -0.047 0.000 2.032 70 K HA -0.145 4.175 4.320 0.000 0.000 0.209 70 K C 2.159 178.723 176.600 -0.060 0.000 1.048 70 K CA 1.954 58.209 56.287 -0.053 0.000 0.927 70 K CB -0.450 32.026 32.500 -0.040 0.000 0.712 70 K HN 0.742 nan 8.250 nan 0.000 0.441 71 T N -1.681 112.845 114.554 -0.047 0.000 3.067 71 T HA 0.138 4.489 4.350 0.000 0.000 0.261 71 T C 1.941 176.612 174.700 -0.049 0.000 1.110 71 T CA 0.629 62.705 62.100 -0.041 0.000 1.113 71 T CB 0.119 68.971 68.868 -0.026 0.000 0.917 71 T HN 0.144 nan 8.240 nan 0.000 0.499 72 A N 2.353 125.136 122.820 -0.062 0.000 1.929 72 A HA 0.269 4.589 4.320 0.000 0.000 0.216 72 A C 2.323 179.819 177.584 -0.146 0.000 1.176 72 A CA 1.153 53.144 52.037 -0.076 0.000 0.628 72 A CB -0.623 18.338 19.000 -0.064 0.000 0.816 72 A HN 0.798 nan 8.150 nan 0.000 0.444 73 I N -4.749 115.689 120.570 -0.220 0.000 3.783 73 I HA 0.481 4.651 4.170 0.000 0.000 0.310 73 I C 0.780 176.731 176.117 -0.277 0.000 1.274 73 I CA 0.572 61.599 61.300 -0.456 0.000 1.294 73 I CB 0.096 37.712 38.000 -0.640 0.000 1.051 73 I HN 0.218 nan 8.210 nan 0.000 0.435 74 G N 1.017 109.741 108.800 -0.127 0.000 2.488 74 G HA2 0.233 4.193 3.960 0.000 0.000 0.301 74 G HA3 0.233 4.193 3.960 0.000 0.000 0.301 74 G C -1.850 173.030 174.900 -0.033 0.000 1.339 74 G CA -0.703 44.365 45.100 -0.053 0.000 0.803 74 G HN -0.058 nan 8.290 nan 0.000 0.482 75 K N 0.468 120.859 120.400 -0.015 0.000 2.234 75 K HA 0.568 4.888 4.320 0.000 0.000 0.282 75 K C -0.652 175.938 176.600 -0.017 0.000 1.039 75 K CA -0.222 56.057 56.287 -0.013 0.000 0.928 75 K CB 1.265 33.763 32.500 -0.004 0.000 1.039 75 K HN 0.236 nan 8.250 nan 0.000 0.470 76 V N 3.610 123.512 119.914 -0.020 0.000 2.459 76 V HA 0.054 4.174 4.120 0.000 0.000 0.295 76 V C -0.164 175.917 176.094 -0.022 0.000 1.029 76 V CA -1.003 61.283 62.300 -0.023 0.000 0.874 76 V CB 1.653 33.459 31.823 -0.029 0.000 0.985 76 V HN 0.686 nan 8.190 nan 0.000 0.438 77 D N 4.153 124.540 120.400 -0.020 0.000 2.338 77 D HA 0.296 4.936 4.640 0.000 0.000 0.255 77 D C 0.661 176.945 176.300 -0.026 0.000 1.237 77 D CA 0.080 54.068 54.000 -0.020 0.000 0.883 77 D CB 1.637 42.427 40.800 -0.017 0.000 1.087 77 D HN 0.628 nan 8.370 nan 0.000 0.485 78 A N 3.146 125.949 122.820 -0.029 0.000 2.345 78 A HA 0.088 4.408 4.320 0.000 0.000 0.225 78 A C 2.084 179.647 177.584 -0.036 0.000 1.243 78 A CA -0.114 51.900 52.037 -0.037 0.000 0.875 78 A CB -0.011 18.963 19.000 -0.043 0.000 0.929 78 A HN 0.516 nan 8.150 nan 0.000 0.502 79 S N 0.435 116.118 115.700 -0.029 0.000 2.374 79 S HA -0.175 4.295 4.470 0.000 0.000 0.227 79 S C 1.492 176.074 174.600 -0.029 0.000 1.037 79 S CA 1.788 59.972 58.200 -0.027 0.000 1.024 79 S CB -0.197 62.990 63.200 -0.021 0.000 0.861 79 S HN 0.648 nan 8.310 nan 0.000 0.456 80 D N 0.259 120.641 120.400 -0.029 0.000 2.339 80 D HA 0.161 4.801 4.640 0.000 0.000 0.217 80 D C 1.140 177.419 176.300 -0.035 0.000 1.050 80 D CA 0.127 54.109 54.000 -0.029 0.000 0.856 80 D CB 0.049 40.834 40.800 -0.025 0.000 0.922 80 D HN 0.327 nan 8.370 nan 0.000 0.518 81 L N -0.323 120.874 121.223 -0.043 0.000 2.554 81 L HA 0.174 4.514 4.340 0.000 0.000 0.225 81 L C 0.714 177.546 176.870 -0.065 0.000 1.104 81 L CA -0.015 54.793 54.840 -0.055 0.000 0.866 81 L CB 0.492 42.512 42.059 -0.066 0.000 1.047 81 L HN -0.122 nan 8.230 nan 0.000 0.468 82 V N -3.191 116.688 119.914 -0.059 0.000 3.074 82 V HA 0.767 4.887 4.120 0.000 0.000 0.314 82 V C -0.554 175.503 176.094 -0.061 0.000 1.117 82 V CA -0.765 61.497 62.300 -0.064 0.000 1.014 82 V CB 2.534 34.325 31.823 -0.053 0.000 1.057 82 V HN -0.241 nan 8.190 nan 0.000 0.438 83 V N 1.690 121.557 119.914 -0.077 0.000 2.841 83 V HA 0.538 4.659 4.120 0.000 0.000 0.310 83 V C -2.643 173.398 176.094 -0.088 0.000 1.090 83 V CA -1.877 60.377 62.300 -0.076 0.000 0.930 83 V CB 2.181 33.953 31.823 -0.085 0.000 1.014 83 V HN 0.905 nan 8.190 nan 0.000 0.425 84 P HA 0.211 nan 4.420 nan 0.000 0.267 84 P C -0.541 176.706 177.300 -0.089 0.000 1.200 84 P CA 0.136 63.203 63.100 -0.055 0.000 0.772 84 P CB 0.408 32.090 31.700 -0.029 0.000 0.855 85 I N 5.015 125.528 120.570 -0.095 0.000 2.337 85 I HA 0.180 4.351 4.170 0.000 0.000 0.291 85 I C -1.989 174.093 176.117 -0.059 0.000 1.046 85 I CA -2.432 58.785 61.300 -0.138 0.000 1.324 85 I CB 0.858 38.739 38.000 -0.199 0.000 1.409 85 I HN 0.139 nan 8.210 nan 0.000 0.494 86 P HA 0.029 nan 4.420 nan 0.000 0.264 86 P C 0.867 178.169 177.300 0.003 0.000 1.193 86 P CA 0.749 63.842 63.100 -0.011 0.000 0.763 86 P CB 0.666 32.364 31.700 -0.004 0.000 0.810 87 G N 2.588 111.393 108.800 0.008 0.000 2.258 87 G HA2 -0.242 3.718 3.960 0.000 0.000 0.233 87 G HA3 -0.242 3.718 3.960 0.000 0.000 0.233 87 G C 0.336 175.244 174.900 0.014 0.000 1.006 87 G CA 0.003 45.111 45.100 0.013 0.000 0.620 87 G HN 0.506 nan 8.290 nan 0.000 0.511 88 L N 1.448 122.678 121.223 0.013 0.000 3.366 88 L HA 0.279 4.620 4.340 0.000 0.000 0.304 88 L C 1.937 178.853 176.870 0.078 0.000 1.292 88 L CA 0.382 55.249 54.840 0.046 0.000 1.012 88 L CB 0.553 42.592 42.059 -0.034 0.000 1.414 88 L HN 0.365 nan 8.230 nan 0.000 0.603 89 E N -0.511 119.712 120.200 0.038 0.000 2.347 89 E HA -0.167 4.183 4.350 0.000 0.000 0.196 89 E C 0.175 176.791 176.600 0.027 0.000 1.008 89 E CA 0.958 57.372 56.400 0.022 0.000 0.852 89 E CB 0.162 29.865 29.700 0.004 0.000 0.783 89 E HN 0.413 nan 8.360 nan 0.000 0.505 90 D N 0.868 121.292 120.400 0.039 0.000 2.350 90 D HA -0.005 4.635 4.640 0.000 0.000 0.213 90 D C 1.318 177.633 176.300 0.026 0.000 1.031 90 D CA 1.424 55.440 54.000 0.027 0.000 0.861 90 D CB 0.634 41.448 40.800 0.023 0.000 0.926 90 D HN 0.436 nan 8.370 nan 0.000 0.520 91 T N -3.400 111.194 114.554 0.066 0.000 2.966 91 T HA 0.144 4.495 4.350 0.000 0.000 0.254 91 T C 0.281 174.904 174.700 -0.128 0.000 0.961 91 T CA -0.104 61.999 62.100 0.005 0.000 0.915 91 T CB 0.521 69.444 68.868 0.093 0.000 1.186 91 T HN -0.049 nan 8.240 nan 0.000 0.505 92 H N 0.921 119.984 119.070 -0.011 0.000 2.771 92 H HA 0.693 5.249 4.556 0.000 0.000 0.361 92 H C -0.920 174.379 175.328 -0.049 0.000 1.108 92 H CA -0.844 55.194 56.048 -0.017 0.000 1.201 92 H CB 2.403 32.161 29.762 -0.007 0.000 1.681 92 H HN 0.304 nan 8.280 nan 0.000 0.534 93 V N 0.719 120.670 119.914 0.061 0.000 2.823 93 V HA 0.786 4.906 4.120 0.000 0.000 0.312 93 V C -0.376 175.717 176.094 -0.002 0.000 1.072 93 V CA -1.125 61.170 62.300 -0.007 0.000 0.937 93 V CB 2.151 33.966 31.823 -0.013 0.000 1.013 93 V HN 0.929 nan 8.190 nan 0.000 0.430 94 R N 3.584 124.031 120.500 -0.089 0.000 2.803 94 R HA 0.787 5.127 4.340 0.000 0.000 0.276 94 R C -1.100 175.198 176.300 -0.004 0.000 0.978 94 R CA -0.993 55.109 56.100 0.002 0.000 0.939 94 R CB 1.882 31.898 30.300 -0.473 0.000 1.179 94 R HN 0.746 nan 8.270 nan 0.000 0.472 95 L N 2.816 124.075 121.223 0.059 0.000 2.490 95 L HA 0.077 4.418 4.340 0.000 0.000 0.274 95 L C 1.292 178.127 176.870 -0.058 0.000 1.201 95 L CA 0.108 54.877 54.840 -0.118 0.000 0.869 95 L CB 0.613 42.498 42.059 -0.290 0.000 1.123 95 L HN 0.795 nan 8.230 nan 0.000 0.484 96 K N 2.100 122.464 120.400 -0.061 0.000 2.097 96 K HA -0.005 4.315 4.320 0.000 0.000 0.205 96 K C 0.219 176.820 176.600 0.002 0.000 1.050 96 K CA 0.979 57.244 56.287 -0.036 0.000 0.938 96 K CB 0.108 32.587 32.500 -0.035 0.000 0.718 96 K HN 0.417 nan 8.250 nan 0.000 0.442 97 R N 1.034 121.533 120.500 -0.003 0.000 2.288 97 R HA 0.244 4.585 4.340 0.000 0.000 0.326 97 R C -0.430 175.898 176.300 0.047 0.000 0.959 97 R CA -0.268 55.845 56.100 0.023 0.000 0.834 97 R CB 0.823 31.123 30.300 -0.000 0.000 1.157 97 R HN 0.292 nan 8.270 nan 0.000 0.470 98 C N -0.902 118.466 119.300 0.114 0.000 3.306 98 C HA 0.332 4.792 4.460 0.000 0.000 0.335 98 C C 1.263 176.396 174.990 0.238 0.000 1.382 98 C CA -0.851 58.277 59.018 0.184 0.000 1.254 98 C CB 1.378 29.283 27.740 0.275 0.000 1.555 98 C HN 0.947 nan 8.230 nan 0.000 0.463 99 H N 0.871 120.061 119.070 0.199 0.000 2.370 99 H HA 0.421 4.977 4.556 0.000 0.000 0.304 99 H C 0.842 176.252 175.328 0.137 0.000 1.055 99 H CA 1.983 58.153 56.048 0.203 0.000 1.373 99 H CB 0.220 30.201 29.762 0.366 0.000 1.423 99 H HN 0.808 nan 8.280 nan 0.000 0.533 100 R N -0.158 120.279 120.500 -0.105 0.000 2.707 100 R HA 0.246 4.586 4.340 0.000 0.000 0.272 100 R C -1.740 174.442 176.300 -0.196 0.000 1.011 100 R CA -0.852 55.021 56.100 -0.379 0.000 0.893 100 R CB 1.404 31.348 30.300 -0.593 0.000 1.233 100 R HN 0.378 nan 8.270 nan 0.000 0.464 101 W N 2.635 123.636 121.300 -0.498 0.000 3.033 101 W HA 0.570 5.230 4.660 0.000 0.000 0.336 101 W C -2.117 174.018 176.519 -0.641 0.000 1.173 101 W CA -1.170 55.885 57.345 -0.484 0.000 1.185 101 W CB 0.737 29.994 29.460 -0.338 0.000 1.425 101 W HN 0.354 nan 8.180 nan 0.000 0.536 102 F N 2.088 122.058 119.950 0.034 0.000 2.553 102 F HA 0.551 5.079 4.527 0.000 0.000 0.335 102 F C 0.415 176.282 175.800 0.113 0.000 1.148 102 F CA -0.950 57.056 58.000 0.009 0.000 0.963 102 F CB 1.698 40.719 39.000 0.035 0.000 1.217 102 F HN 0.522 nan 8.300 nan 0.000 0.441 103 A N 3.493 126.541 122.820 0.381 0.000 2.309 103 A HA 0.731 5.051 4.320 0.000 0.000 0.290 103 A C -0.311 177.378 177.584 0.175 0.000 1.206 103 A CA -0.449 51.738 52.037 0.250 0.000 0.850 103 A CB 0.281 19.339 19.000 0.096 0.000 1.118 103 A HN 0.825 nan 8.150 nan 0.000 0.523 104 V N 0.717 120.770 119.914 0.232 0.000 3.046 104 V HA 0.916 5.036 4.120 0.000 0.000 0.316 104 V C -0.381 175.870 176.094 0.263 0.000 1.104 104 V CA -1.163 61.262 62.300 0.208 0.000 1.006 104 V CB 1.827 33.742 31.823 0.153 0.000 1.058 104 V HN 1.007 nan 8.190 nan 0.000 0.440 105 R N 1.463 122.070 120.500 0.179 0.000 2.574 105 R HA 0.709 5.050 4.340 0.000 0.000 0.288 105 R C -1.587 174.774 176.300 0.101 0.000 1.004 105 R CA -0.589 55.599 56.100 0.148 0.000 0.895 105 R CB 2.246 32.624 30.300 0.130 0.000 1.191 105 R HN 0.799 nan 8.270 nan 0.000 0.444 106 V N 4.134 124.094 119.914 0.075 0.000 2.529 106 V HA 0.033 4.153 4.120 0.000 0.000 0.292 106 V C 1.297 177.421 176.094 0.050 0.000 1.028 106 V CA 0.792 63.126 62.300 0.057 0.000 1.074 106 V CB 1.178 33.023 31.823 0.036 0.000 0.958 106 V HN 1.074 nan 8.190 nan 0.000 0.481 107 T N 1.013 115.595 114.554 0.048 0.000 3.000 107 T HA 0.170 4.520 4.350 0.000 0.000 0.248 107 T C 0.436 175.154 174.700 0.030 0.000 1.034 107 T CA 0.052 62.174 62.100 0.037 0.000 1.060 107 T CB 0.357 69.245 68.868 0.034 0.000 0.983 107 T HN 0.568 nan 8.240 nan 0.000 0.482 108 Q N 0.418 120.238 119.800 0.033 0.000 2.315 108 Q HA 0.551 4.891 4.340 0.000 0.000 0.273 108 Q C -1.869 174.153 176.000 0.037 0.000 1.053 108 Q CA -0.800 55.021 55.803 0.030 0.000 0.817 108 Q CB 1.943 30.696 28.738 0.026 0.000 1.326 108 Q HN 0.228 nan 8.270 nan 0.000 0.423 109 R N 1.653 122.176 120.500 0.037 0.000 2.409 109 R HA 0.801 5.141 4.340 0.000 0.000 0.313 109 R C -1.042 175.292 176.300 0.055 0.000 0.953 109 R CA -0.083 56.048 56.100 0.051 0.000 0.849 109 R CB 1.968 32.296 30.300 0.047 0.000 1.171 109 R HN 0.663 nan 8.270 nan 0.000 0.458 110 A N 1.604 124.462 122.820 0.063 0.000 2.681 110 A HA 0.963 5.283 4.320 0.000 0.000 0.278 110 A C -0.449 177.161 177.584 0.043 0.000 1.272 110 A CA -0.644 51.420 52.037 0.046 0.000 0.750 110 A CB 1.057 20.076 19.000 0.031 0.000 1.351 110 A HN 0.869 nan 8.150 nan 0.000 0.514 111 G N -1.612 107.196 108.800 0.013 0.000 2.692 111 G HA2 0.287 4.247 3.960 0.000 0.000 0.686 111 G HA3 0.287 4.247 3.960 0.000 0.000 0.686 111 G C -0.290 174.579 174.900 -0.052 0.000 1.243 111 G CA -0.270 44.820 45.100 -0.018 0.000 0.782 111 G HN 1.341 nan 8.290 nan 0.000 0.625 112 T N 3.783 118.300 114.554 -0.062 0.000 2.916 112 T HA 0.396 4.746 4.350 0.000 0.000 0.303 112 T C -0.913 173.703 174.700 -0.140 0.000 1.025 112 T CA 0.059 62.114 62.100 -0.075 0.000 1.142 112 T CB 1.359 70.195 68.868 -0.054 0.000 0.947 112 T HN 0.359 nan 8.240 nan 0.000 0.544 113 P HA -0.007 nan 4.420 nan 0.000 0.220 113 P C -1.473 175.656 177.300 -0.285 0.000 1.148 113 P CA 0.608 63.606 63.100 -0.171 0.000 0.803 113 P CB -0.700 30.953 31.700 -0.079 0.000 0.782 114 P HA -0.116 nan 4.420 nan 0.000 0.217 114 P C 0.564 177.678 177.300 -0.310 0.000 1.150 114 P CA 1.365 64.341 63.100 -0.206 0.000 0.832 114 P CB -0.170 31.457 31.700 -0.122 0.000 0.787 115 R N -0.665 119.645 120.500 -0.316 0.000 2.758 115 R HA 0.386 4.727 4.340 0.000 0.000 0.265 115 R C -0.518 175.492 176.300 -0.484 0.000 1.016 115 R CA -0.599 55.323 56.100 -0.297 0.000 1.040 115 R CB 0.862 31.098 30.300 -0.106 0.000 1.152 115 R HN 0.048 nan 8.270 nan 0.000 0.503 116 H N 0.542 119.606 119.070 -0.010 0.000 2.600 116 H HA 0.307 4.864 4.556 0.000 0.000 0.357 116 H C -0.956 174.382 175.328 0.016 0.000 1.106 116 H CA -0.756 55.292 56.048 0.000 0.000 1.193 116 H CB 2.337 32.096 29.762 -0.004 0.000 1.594 116 H HN 0.632 nan 8.280 nan 0.000 0.526 117 E N 3.291 123.570 120.200 0.132 0.000 2.267 117 E HA 0.326 4.677 4.350 0.000 0.000 0.248 117 E C -0.706 175.946 176.600 0.085 0.000 0.899 117 E CA -0.345 56.110 56.400 0.090 0.000 0.764 117 E CB 1.764 31.498 29.700 0.056 0.000 1.227 117 E HN 0.298 nan 8.360 nan 0.000 0.421 118 L N 2.566 123.838 121.223 0.082 0.000 2.305 118 L HA 0.434 4.774 4.340 0.000 0.000 0.284 118 L C 0.031 176.942 176.870 0.067 0.000 1.013 118 L CA -0.766 54.114 54.840 0.066 0.000 0.819 118 L CB 1.590 43.680 42.059 0.052 0.000 1.227 118 L HN 0.371 nan 8.230 nan 0.000 0.417 119 T N 2.543 117.132 114.554 0.059 0.000 2.817 119 T HA 0.604 4.954 4.350 0.000 0.000 0.293 119 T C 0.077 174.822 174.700 0.075 0.000 0.964 119 T CA -0.368 61.769 62.100 0.061 0.000 1.085 119 T CB 1.436 70.328 68.868 0.039 0.000 0.921 119 T HN 0.690 nan 8.240 nan 0.000 0.502 120 A N 3.773 126.660 122.820 0.111 0.000 2.414 120 A HA 0.792 5.112 4.320 0.000 0.000 0.306 120 A C -0.170 177.508 177.584 0.157 0.000 1.054 120 A CA -1.163 50.955 52.037 0.135 0.000 0.724 120 A CB 1.293 20.383 19.000 0.151 0.000 1.267 120 A HN 0.922 nan 8.150 nan 0.000 0.418 121 R N 0.300 120.875 120.500 0.125 0.000 2.832 121 R HA 0.743 5.083 4.340 0.000 0.000 0.271 121 R C -0.746 175.638 176.300 0.140 0.000 0.996 121 R CA -0.518 55.645 56.100 0.104 0.000 0.977 121 R CB 1.073 31.402 30.300 0.049 0.000 1.168 121 R HN 0.549 nan 8.270 nan 0.000 0.482 122 C N 2.959 122.338 119.300 0.131 0.000 2.514 122 C HA 0.300 4.760 4.460 0.000 0.000 0.392 122 C C 1.556 176.601 174.990 0.092 0.000 1.294 122 C CA -0.550 58.564 59.018 0.160 0.000 1.957 122 C CB -0.698 27.155 27.740 0.189 0.000 2.541 122 C HN 0.899 nan 8.230 nan 0.000 0.569 123 L N 4.136 125.404 121.223 0.075 0.000 2.298 123 L HA 0.322 4.662 4.340 0.000 0.000 0.209 123 L C 1.046 177.932 176.870 0.027 0.000 1.084 123 L CA 0.545 55.400 54.840 0.024 0.000 0.816 123 L CB -0.422 41.610 42.059 -0.045 0.000 0.967 123 L HN 0.798 nan 8.230 nan 0.000 0.460 124 A N -1.347 121.506 122.820 0.055 0.000 2.597 124 A HA 0.675 4.995 4.320 0.000 0.000 0.292 124 A C -1.085 176.423 177.584 -0.127 0.000 1.057 124 A CA -0.298 51.763 52.037 0.039 0.000 0.674 124 A CB 1.812 20.930 19.000 0.195 0.000 1.278 124 A HN -0.137 nan 8.150 nan 0.000 0.416 125 S N -1.158 114.212 115.700 -0.551 0.000 2.588 125 S HA 0.888 5.358 4.470 0.000 0.000 0.269 125 S C -0.493 173.172 174.600 -1.558 0.000 1.157 125 S CA 0.274 57.763 58.200 -1.185 0.000 0.824 125 S CB 1.753 64.617 63.200 -0.560 0.000 1.126 125 S HN 2.522 nan 8.310 nan 0.000 0.464 126 G N 1.150 108.744 108.800 -2.011 0.000 2.601 126 G HA2 0.545 4.506 3.960 0.000 0.000 0.291 126 G HA3 0.545 4.506 3.960 0.000 0.000 0.291 126 G C -2.193 172.214 174.900 -0.823 0.000 1.456 126 G CA -0.713 43.752 45.100 -1.058 0.000 0.804 126 G HN 0.737 nan 8.290 nan 0.000 0.499 127 L N 0.502 121.498 121.223 -0.378 0.000 2.334 127 L HA 0.672 5.012 4.340 0.000 0.000 0.275 127 L C 0.531 177.376 176.870 -0.042 0.000 1.036 127 L CA -0.732 53.948 54.840 -0.267 0.000 0.807 127 L CB 1.811 43.746 42.059 -0.206 0.000 1.231 127 L HN 0.410 nan 8.230 nan 0.000 0.438 128 V N -0.928 118.995 119.914 0.016 0.000 4.508 128 V HA 0.231 4.351 4.120 0.000 0.000 0.169 128 V C -0.468 175.697 176.094 0.117 0.000 1.084 128 V CA -0.144 62.222 62.300 0.110 0.000 1.371 128 V CB 0.497 32.425 31.823 0.175 0.000 1.878 128 V HN 0.641 nan 8.190 nan 0.000 0.506 129 D N 1.033 121.531 120.400 0.162 0.000 2.277 129 D HA 0.427 5.067 4.640 0.000 0.000 0.250 129 D C -2.623 173.842 176.300 0.274 0.000 1.032 129 D CA -1.535 52.566 54.000 0.168 0.000 0.947 129 D CB 1.174 42.053 40.800 0.131 0.000 1.159 129 D HN 0.156 nan 8.370 nan 0.000 0.460 130 P HA 0.076 nan 4.420 nan 0.000 0.269 130 P C -0.521 176.848 177.300 0.114 0.000 1.215 130 P CA -0.139 63.054 63.100 0.156 0.000 0.780 130 P CB 0.391 32.134 31.700 0.071 0.000 0.898 131 F N 2.465 122.294 119.950 -0.202 0.000 2.394 131 F HA 0.242 4.769 4.527 0.000 0.000 0.340 131 F C 1.410 177.172 175.800 -0.063 0.000 1.105 131 F CA -0.429 57.456 58.000 -0.191 0.000 1.124 131 F CB 0.576 39.282 39.000 -0.491 0.000 1.145 131 F HN 0.304 nan 8.300 nan 0.000 0.505 132 F N 4.198 123.976 119.950 -0.286 0.000 2.095 132 F HA 0.187 4.714 4.527 0.000 0.000 0.298 132 F C 1.111 176.939 175.800 0.047 0.000 1.104 132 F CA 1.868 59.799 58.000 -0.115 0.000 1.232 132 F CB -0.567 38.324 39.000 -0.181 0.000 0.987 132 F HN 0.652 nan 8.300 nan 0.000 0.475 133 G N -1.493 107.521 108.800 0.356 0.000 2.343 133 G HA2 -0.010 3.950 3.960 0.000 0.000 0.465 133 G HA3 -0.010 3.950 3.960 0.000 0.000 0.465 133 G C -1.227 173.968 174.900 0.491 0.000 1.282 133 G CA -0.791 44.455 45.100 0.243 0.000 0.996 133 G HN 0.116 nan 8.290 nan 0.000 0.521 134 F N 2.016 122.171 119.950 0.342 0.000 2.608 134 F HA 0.405 4.932 4.527 0.000 0.000 0.380 134 F C 1.119 177.053 175.800 0.224 0.000 1.083 134 F CA -0.199 58.031 58.000 0.383 0.000 1.266 134 F CB 0.728 39.910 39.000 0.302 0.000 1.076 134 F HN 0.531 nan 8.300 nan 0.000 0.574 135 N N 3.634 122.379 118.700 0.075 0.000 2.454 135 N HA 0.199 4.939 4.740 0.000 0.000 0.291 135 N C 0.512 175.665 175.510 -0.594 0.000 1.079 135 N CA -0.506 52.484 53.050 -0.100 0.000 0.893 135 N CB 1.178 39.652 38.487 -0.021 0.000 1.512 135 N HN 0.585 nan 8.380 nan 0.000 0.497 136 R N 1.750 122.066 120.500 -0.307 0.000 2.115 136 R HA -0.043 4.297 4.340 0.000 0.000 0.230 136 R C 1.936 178.139 176.300 -0.162 0.000 1.111 136 R CA 1.801 57.758 56.100 -0.239 0.000 0.976 136 R CB -0.020 30.244 30.300 -0.060 0.000 0.870 136 R HN 0.621 nan 8.270 nan 0.000 0.445 137 A N 1.643 124.381 122.820 -0.137 0.000 1.873 137 A HA -0.184 4.136 4.320 0.000 0.000 0.215 137 A C 1.871 179.411 177.584 -0.073 0.000 1.186 137 A CA 1.335 53.321 52.037 -0.086 0.000 0.616 137 A CB -0.246 18.701 19.000 -0.090 0.000 0.823 137 A HN 0.182 nan 8.150 nan 0.000 0.442 138 K N -0.869 119.462 120.400 -0.115 0.000 2.063 138 K HA -0.198 4.123 4.320 0.000 0.000 0.208 138 K C 1.859 178.532 176.600 0.122 0.000 1.048 138 K CA 1.842 58.118 56.287 -0.019 0.000 0.928 138 K CB -0.446 32.050 32.500 -0.007 0.000 0.713 138 K HN 0.782 nan 8.250 nan 0.000 0.442 139 H N -0.257 118.851 119.070 0.063 0.000 2.353 139 H HA -0.063 4.493 4.556 0.000 0.000 0.300 139 H C 2.139 177.487 175.328 0.033 0.000 1.090 139 H CA 0.649 56.734 56.048 0.061 0.000 1.327 139 H CB 0.024 29.818 29.762 0.054 0.000 1.383 139 H HN 0.273 nan 8.280 nan 0.000 0.508 140 A N 0.768 123.668 122.820 0.132 0.000 1.968 140 A HA -0.066 4.254 4.320 0.000 0.000 0.217 140 A C 2.557 180.170 177.584 0.048 0.000 1.169 140 A CA 0.843 52.922 52.037 0.070 0.000 0.638 140 A CB -0.543 18.479 19.000 0.037 0.000 0.812 140 A HN 0.194 nan 8.150 nan 0.000 0.446 141 V N 0.325 120.264 119.914 0.041 0.000 2.343 141 V HA -0.281 3.840 4.120 0.000 0.000 0.247 141 V C 2.401 178.517 176.094 0.037 0.000 1.051 141 V CA 2.081 64.397 62.300 0.026 0.000 1.036 141 V CB -0.642 31.187 31.823 0.011 0.000 0.654 141 V HN 0.592 nan 8.190 nan 0.000 0.451 142 I N -0.353 120.255 120.570 0.063 0.000 2.163 142 I HA -0.206 3.964 4.170 0.000 0.000 0.243 142 I C 2.637 178.779 176.117 0.043 0.000 1.085 142 I CA 1.373 62.709 61.300 0.059 0.000 1.347 142 I CB -0.420 37.634 38.000 0.089 0.000 1.044 142 I HN 0.309 nan 8.210 nan 0.000 0.408 143 E N 0.883 121.111 120.200 0.046 0.000 2.110 143 E HA -0.180 4.171 4.350 0.000 0.000 0.193 143 E C 2.324 178.935 176.600 0.019 0.000 0.988 143 E CA 1.430 57.848 56.400 0.030 0.000 0.804 143 E CB -0.323 29.396 29.700 0.031 0.000 0.745 143 E HN 0.514 nan 8.360 nan 0.000 0.458 144 A N 1.408 124.241 122.820 0.021 0.000 1.930 144 A HA -0.034 4.286 4.320 0.000 0.000 0.217 144 A C 2.409 180.001 177.584 0.013 0.000 1.175 144 A CA 1.878 53.924 52.037 0.015 0.000 0.627 144 A CB -0.487 18.522 19.000 0.015 0.000 0.815 144 A HN 0.259 nan 8.150 nan 0.000 0.443 145 A N -0.519 122.307 122.820 0.010 0.000 1.898 145 A HA 0.027 4.347 4.320 0.000 0.000 0.216 145 A C 2.211 179.793 177.584 -0.003 0.000 1.181 145 A CA 1.671 53.707 52.037 -0.002 0.000 0.620 145 A CB -0.906 18.090 19.000 -0.007 0.000 0.819 145 A HN 0.361 nan 8.150 nan 0.000 0.442 146 V N -0.048 119.867 119.914 0.002 0.000 2.287 146 V HA -0.288 3.832 4.120 0.000 0.000 0.248 146 V C 3.061 179.147 176.094 -0.013 0.000 1.053 146 V CA 2.076 64.373 62.300 -0.005 0.000 1.027 146 V CB -1.232 30.591 31.823 0.001 0.000 0.646 146 V HN 0.617 nan 8.190 nan 0.000 0.447 147 A N -0.168 122.647 122.820 -0.008 0.000 1.933 147 A HA -0.063 4.258 4.320 0.000 0.000 0.218 147 A C 2.330 179.909 177.584 -0.009 0.000 1.175 147 A CA 1.901 53.928 52.037 -0.016 0.000 0.628 147 A CB -0.674 18.321 19.000 -0.008 0.000 0.814 147 A HN 0.595 nan 8.150 nan 0.000 0.444 148 A N -0.395 122.439 122.820 0.022 0.000 2.119 148 A HA 0.034 4.354 4.320 0.000 0.000 0.217 148 A C 2.140 179.788 177.584 0.106 0.000 1.153 148 A CA 1.911 53.996 52.037 0.081 0.000 0.692 148 A CB -0.995 18.080 19.000 0.125 0.000 0.799 148 A HN 0.742 nan 8.150 nan 0.000 0.458 149 T N -3.633 110.942 114.554 0.035 0.000 3.129 149 T HA 0.155 4.505 4.350 0.000 0.000 0.251 149 T C 1.068 175.754 174.700 -0.024 0.000 1.117 149 T CA 0.259 62.378 62.100 0.031 0.000 1.034 149 T CB -0.190 68.671 68.868 -0.011 0.000 0.968 149 T HN 0.446 nan 8.240 nan 0.000 0.526 150 R N 0.057 120.497 120.500 -0.099 0.000 2.700 150 R HA 0.467 4.807 4.340 0.000 0.000 0.377 150 R C 1.042 177.149 176.300 -0.321 0.000 1.130 150 R CA -0.214 55.711 56.100 -0.291 0.000 1.055 150 R CB -0.019 30.163 30.300 -0.197 0.000 1.387 150 R HN 0.290 nan 8.270 nan 0.000 0.580 151 L N 0.265 121.384 121.223 -0.173 0.000 2.131 151 L HA -0.194 4.146 4.340 0.000 0.000 0.210 151 L C 2.011 178.835 176.870 -0.078 0.000 1.092 151 L CA 1.613 56.403 54.840 -0.085 0.000 0.759 151 L CB -0.295 41.757 42.059 -0.011 0.000 0.903 151 L HN 0.470 nan 8.230 nan 0.000 0.435 152 H N -2.620 116.446 119.070 -0.007 0.000 2.551 152 H HA 0.030 4.586 4.556 0.000 0.000 0.266 152 H C 1.797 177.123 175.328 -0.003 0.000 0.977 152 H CA 0.558 56.603 56.048 -0.005 0.000 1.163 152 H CB 0.118 29.878 29.762 -0.002 0.000 1.381 152 H HN 0.273 nan 8.280 nan 0.000 0.581 153 L N -0.455 120.575 121.223 -0.321 0.000 2.624 153 L HA 0.361 4.701 4.340 0.000 0.000 0.222 153 L C -0.138 176.667 176.870 -0.108 0.000 1.046 153 L CA 0.050 54.772 54.840 -0.196 0.000 0.872 153 L CB 0.601 42.459 42.059 -0.335 0.000 1.190 153 L HN 0.140 nan 8.230 nan 0.000 0.487 154 L N 1.329 122.480 121.223 -0.120 0.000 2.334 154 L HA 0.428 4.768 4.340 0.000 0.000 0.275 154 L C -2.140 174.704 176.870 -0.044 0.000 1.036 154 L CA -2.098 52.700 54.840 -0.069 0.000 0.807 154 L CB 0.960 42.978 42.059 -0.069 0.000 1.231 154 L HN -0.077 nan 8.230 nan 0.000 0.438 155 P HA 0.074 nan 4.420 nan 0.000 0.268 155 P C -2.217 175.071 177.300 -0.019 0.000 1.204 155 P CA -1.245 61.844 63.100 -0.018 0.000 0.768 155 P CB 0.212 31.904 31.700 -0.013 0.000 0.842 156 P HA -0.224 nan 4.420 nan 0.000 0.217 156 P C 1.398 178.691 177.300 -0.012 0.000 1.151 156 P CA 1.702 64.793 63.100 -0.015 0.000 0.849 156 P CB -0.084 31.608 31.700 -0.012 0.000 0.787 157 E N 0.888 121.082 120.200 -0.010 0.000 2.153 157 E HA -0.228 4.122 4.350 0.000 0.000 0.194 157 E C 1.965 178.560 176.600 -0.008 0.000 0.988 157 E CA 1.225 57.620 56.400 -0.008 0.000 0.811 157 E CB -0.806 28.890 29.700 -0.006 0.000 0.746 157 E HN 0.392 nan 8.360 nan 0.000 0.466 158 E N 0.521 120.714 120.200 -0.011 0.000 2.107 158 E HA -0.110 4.240 4.350 0.000 0.000 0.191 158 E C 2.138 178.731 176.600 -0.011 0.000 0.982 158 E CA 0.632 57.025 56.400 -0.011 0.000 0.809 158 E CB 0.108 29.799 29.700 -0.015 0.000 0.756 158 E HN 0.154 nan 8.360 nan 0.000 0.459 159 I N 1.387 121.948 120.570 -0.014 0.000 2.142 159 I HA -0.213 3.957 4.170 0.000 0.000 0.240 159 I C 2.393 178.507 176.117 -0.004 0.000 1.078 159 I CA 1.341 62.635 61.300 -0.010 0.000 1.343 159 I CB -1.333 36.660 38.000 -0.012 0.000 1.046 159 I HN 0.191 nan 8.210 nan 0.000 0.405 160 E N 1.060 121.257 120.200 -0.005 0.000 2.118 160 E HA -0.212 4.138 4.350 0.000 0.000 0.195 160 E C 2.091 178.690 176.600 -0.001 0.000 0.992 160 E CA 1.192 57.590 56.400 -0.003 0.000 0.804 160 E CB 0.001 29.699 29.700 -0.004 0.000 0.741 160 E HN 0.315 nan 8.360 nan 0.000 0.458 161 E N 0.307 120.505 120.200 -0.002 0.000 2.106 161 E HA -0.155 4.195 4.350 0.000 0.000 0.192 161 E C 1.901 178.502 176.600 0.001 0.000 0.984 161 E CA 0.773 57.172 56.400 -0.001 0.000 0.806 161 E CB -0.093 29.606 29.700 -0.002 0.000 0.750 161 E HN 0.329 nan 8.360 nan 0.000 0.458 162 E N 0.730 120.931 120.200 0.001 0.000 2.106 162 E HA -0.091 4.260 4.350 0.000 0.000 0.192 162 E C 2.399 179.003 176.600 0.006 0.000 0.984 162 E CA 0.429 56.831 56.400 0.004 0.000 0.806 162 E CB -0.241 29.461 29.700 0.003 0.000 0.750 162 E HN 0.302 nan 8.360 nan 0.000 0.458 163 L N 0.646 121.873 121.223 0.006 0.000 2.093 163 L HA -0.177 4.163 4.340 0.000 0.000 0.208 163 L C 2.551 179.424 176.870 0.004 0.000 1.085 163 L CA 1.218 56.062 54.840 0.006 0.000 0.755 163 L CB -0.371 41.692 42.059 0.007 0.000 0.904 163 L HN 0.084 nan 8.230 nan 0.000 0.435 164 E N 0.832 121.033 120.200 0.003 0.000 2.106 164 E HA -0.181 4.170 4.350 0.000 0.000 0.192 164 E C 2.236 178.837 176.600 0.002 0.000 0.984 164 E CA 1.233 57.634 56.400 0.002 0.000 0.806 164 E CB 0.018 29.718 29.700 0.001 0.000 0.750 164 E HN 0.228 nan 8.360 nan 0.000 0.458 165 R N -0.027 120.476 120.500 0.004 0.000 2.096 165 R HA -0.057 4.284 4.340 0.000 0.000 0.235 165 R C 2.371 178.675 176.300 0.007 0.000 1.127 165 R CA 1.264 57.368 56.100 0.006 0.000 0.968 165 R CB -0.432 29.873 30.300 0.009 0.000 0.861 165 R HN 0.259 nan 8.270 nan 0.000 0.440 166 A N 1.136 123.961 122.820 0.007 0.000 1.898 166 A HA -0.170 4.150 4.320 0.000 0.000 0.216 166 A C 2.128 179.712 177.584 -0.001 0.000 1.181 166 A CA 1.189 53.229 52.037 0.005 0.000 0.620 166 A CB -0.468 18.536 19.000 0.007 0.000 0.819 166 A HN 0.226 nan 8.150 nan 0.000 0.442 167 R N -0.181 120.319 120.500 -0.001 0.000 2.083 167 R HA -0.139 4.201 4.340 0.000 0.000 0.237 167 R C 1.951 178.248 176.300 -0.005 0.000 1.137 167 R CA 1.968 58.066 56.100 -0.004 0.000 0.951 167 R CB -0.434 29.865 30.300 -0.002 0.000 0.851 167 R HN 0.551 nan 8.270 nan 0.000 0.434 168 I N 0.651 121.220 120.570 -0.002 0.000 2.179 168 I HA -0.257 3.913 4.170 0.000 0.000 0.242 168 I C 2.614 178.729 176.117 -0.004 0.000 1.088 168 I CA 1.412 62.711 61.300 -0.002 0.000 1.357 168 I CB -0.385 37.615 38.000 0.000 0.000 1.051 168 I HN 0.305 nan 8.210 nan 0.000 0.409 169 A N 0.771 123.589 122.820 -0.004 0.000 1.933 169 A HA -0.159 4.162 4.320 0.000 0.000 0.218 169 A C 2.284 179.856 177.584 -0.020 0.000 1.175 169 A CA 1.485 53.516 52.037 -0.010 0.000 0.628 169 A CB -0.784 18.213 19.000 -0.006 0.000 0.814 169 A HN 0.396 nan 8.150 nan 0.000 0.444 170 I N -0.945 119.613 120.570 -0.020 0.000 2.252 170 I HA -0.204 3.966 4.170 0.000 0.000 0.245 170 I C 2.512 178.615 176.117 -0.023 0.000 1.102 170 I CA 1.625 62.908 61.300 -0.028 0.000 1.385 170 I CB -0.249 37.735 38.000 -0.026 0.000 1.064 170 I HN 0.372 nan 8.210 nan 0.000 0.414 171 E N 1.544 121.735 120.200 -0.015 0.000 2.085 171 E HA -0.242 4.108 4.350 0.000 0.000 0.194 171 E C 2.067 178.661 176.600 -0.009 0.000 0.994 171 E CA 1.698 58.092 56.400 -0.011 0.000 0.801 171 E CB 0.025 29.721 29.700 -0.007 0.000 0.743 171 E HN 0.287 nan 8.360 nan 0.000 0.453 172 K N -1.445 118.951 120.400 -0.008 0.000 2.062 172 K HA -0.016 4.304 4.320 0.000 0.000 0.205 172 K C 1.735 178.333 176.600 -0.002 0.000 1.051 172 K CA 1.658 57.943 56.287 -0.003 0.000 0.941 172 K CB 0.175 32.675 32.500 -0.001 0.000 0.719 172 K HN 0.327 nan 8.250 nan 0.000 0.440 173 T N -3.633 110.914 114.554 -0.012 0.000 3.041 173 T HA 0.201 4.551 4.350 0.000 0.000 0.276 173 T C 0.659 175.338 174.700 -0.036 0.000 0.948 173 T CA -0.318 61.776 62.100 -0.010 0.000 0.885 173 T CB 0.730 69.593 68.868 -0.009 0.000 1.175 173 T HN 0.078 nan 8.240 nan 0.000 0.529 174 G N -0.002 108.768 108.800 -0.051 0.000 2.502 174 G HA2 0.644 4.604 3.960 0.000 0.000 0.305 174 G HA3 0.644 4.604 3.960 0.000 0.000 0.305 174 G C 0.096 174.946 174.900 -0.083 0.000 1.190 174 G CA -0.269 44.781 45.100 -0.083 0.000 0.933 174 G HN 0.533 nan 8.290 nan 0.000 0.503 175 G N -1.636 107.095 108.800 -0.116 0.000 3.016 175 G HA2 0.457 4.417 3.960 0.000 0.000 0.270 175 G HA3 0.457 4.417 3.960 0.000 0.000 0.270 175 G C 0.565 175.416 174.900 -0.081 0.000 1.352 175 G CA -0.233 44.808 45.100 -0.099 0.000 1.060 175 G HN 0.406 nan 8.290 nan 0.000 0.538 176 E N -0.075 120.084 120.200 -0.068 0.000 2.085 176 E HA -0.115 4.235 4.350 0.000 0.000 0.194 176 E C -0.138 176.427 176.600 -0.059 0.000 0.994 176 E CA 1.517 57.885 56.400 -0.053 0.000 0.801 176 E CB -0.935 28.740 29.700 -0.043 0.000 0.743 176 E HN 0.194 nan 8.360 nan 0.000 0.453 177 P HA -0.107 nan 4.420 nan 0.000 0.217 177 P C 1.004 178.263 177.300 -0.068 0.000 1.150 177 P CA 1.227 64.283 63.100 -0.073 0.000 0.832 177 P CB 0.065 31.708 31.700 -0.094 0.000 0.787 178 E N -0.833 119.319 120.200 -0.081 0.000 2.158 178 E HA -0.059 4.291 4.350 0.000 0.000 0.191 178 E C 2.055 178.628 176.600 -0.046 0.000 0.982 178 E CA 0.798 57.158 56.400 -0.066 0.000 0.823 178 E CB -0.485 29.165 29.700 -0.084 0.000 0.766 178 E HN 0.168 nan 8.360 nan 0.000 0.468 179 R N 0.566 121.039 120.500 -0.045 0.000 2.073 179 R HA -0.125 4.215 4.340 0.000 0.000 0.234 179 R C 2.348 178.633 176.300 -0.025 0.000 1.134 179 R CA 1.500 57.581 56.100 -0.032 0.000 0.952 179 R CB -0.200 30.082 30.300 -0.030 0.000 0.850 179 R HN 0.223 nan 8.270 nan 0.000 0.433 180 E N 0.559 120.742 120.200 -0.029 0.000 2.077 180 E HA -0.202 4.148 4.350 0.000 0.000 0.193 180 E C 1.952 178.540 176.600 -0.020 0.000 0.989 180 E CA 1.155 57.541 56.400 -0.023 0.000 0.800 180 E CB -0.026 29.658 29.700 -0.027 0.000 0.746 180 E HN 0.380 nan 8.360 nan 0.000 0.452 181 A N 1.020 123.824 122.820 -0.025 0.000 1.908 181 A HA -0.188 4.132 4.320 0.000 0.000 0.218 181 A C 2.122 179.699 177.584 -0.012 0.000 1.181 181 A CA 1.320 53.344 52.037 -0.021 0.000 0.627 181 A CB -0.643 18.342 19.000 -0.025 0.000 0.818 181 A HN 0.373 nan 8.150 nan 0.000 0.445 182 L N -0.060 121.156 121.223 -0.011 0.000 2.093 182 L HA -0.177 4.163 4.340 0.000 0.000 0.208 182 L C 2.483 179.355 176.870 0.002 0.000 1.085 182 L CA 2.129 56.967 54.840 -0.003 0.000 0.755 182 L CB -0.741 41.315 42.059 -0.005 0.000 0.904 182 L HN 0.512 nan 8.230 nan 0.000 0.435 183 Q N -0.761 119.038 119.800 -0.001 0.000 2.096 183 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 183 Q C 2.250 178.257 176.000 0.012 0.000 0.982 183 Q CA 1.983 57.788 55.803 0.003 0.000 0.850 183 Q CB -0.335 28.402 28.738 -0.002 0.000 0.901 183 Q HN 0.527 nan 8.270 nan 0.000 0.422 184 L N 0.049 121.277 121.223 0.008 0.000 2.093 184 L HA -0.173 4.168 4.340 0.000 0.000 0.208 184 L C 2.302 179.195 176.870 0.038 0.000 1.085 184 L CA 0.850 55.700 54.840 0.016 0.000 0.755 184 L CB -0.351 41.707 42.059 -0.002 0.000 0.904 184 L HN 0.232 nan 8.230 nan 0.000 0.435 185 I N -0.562 120.026 120.570 0.030 0.000 2.252 185 I HA -0.251 3.920 4.170 0.000 0.000 0.245 185 I C 2.776 178.940 176.117 0.078 0.000 1.102 185 I CA 1.159 62.490 61.300 0.053 0.000 1.385 185 I CB -0.273 37.744 38.000 0.028 0.000 1.064 185 I HN 0.163 nan 8.210 nan 0.000 0.414 186 R N 0.250 120.778 120.500 0.045 0.000 2.091 186 R HA -0.190 4.150 4.340 0.000 0.000 0.238 186 R C 2.446 178.768 176.300 0.038 0.000 1.136 186 R CA 1.347 57.468 56.100 0.034 0.000 0.959 186 R CB -0.388 29.923 30.300 0.018 0.000 0.856 186 R HN 0.314 nan 8.270 nan 0.000 0.437 187 R N -0.138 120.390 120.500 0.046 0.000 2.081 187 R HA -0.208 4.132 4.340 0.000 0.000 0.235 187 R C 2.209 178.546 176.300 0.062 0.000 1.131 187 R CA 1.934 58.060 56.100 0.044 0.000 0.960 187 R CB -0.284 30.042 30.300 0.043 0.000 0.856 187 R HN 0.306 nan 8.270 nan 0.000 0.436 188 H N -0.276 118.793 119.070 -0.001 0.000 2.353 188 H HA -0.064 4.493 4.556 0.000 0.000 0.300 188 H C 1.801 177.130 175.328 0.001 0.000 1.090 188 H CA 2.029 58.078 56.048 0.001 0.000 1.327 188 H CB -0.053 29.709 29.762 0.001 0.000 1.383 188 H HN 0.025 nan 8.280 nan 0.000 0.508 189 V N 0.708 120.613 119.914 -0.015 0.000 2.427 189 V HA -0.200 3.920 4.120 0.000 0.000 0.248 189 V C 2.530 178.576 176.094 -0.080 0.000 1.051 189 V CA 2.042 64.303 62.300 -0.065 0.000 1.048 189 V CB -0.409 31.416 31.823 0.003 0.000 0.666 189 V HN 0.409 nan 8.190 nan 0.000 0.456 190 R N -0.006 120.466 120.500 -0.046 0.000 2.066 190 R HA -0.152 4.189 4.340 0.000 0.000 0.232 190 R C 2.281 178.547 176.300 -0.057 0.000 1.131 190 R CA 1.707 57.784 56.100 -0.039 0.000 0.955 190 R CB -0.295 29.994 30.300 -0.018 0.000 0.851 190 R HN 0.594 nan 8.270 nan 0.000 0.432 191 E N 0.038 120.195 120.200 -0.071 0.000 2.268 191 E HA -0.073 4.278 4.350 0.000 0.000 0.195 191 E C 1.745 178.283 176.600 -0.103 0.000 0.995 191 E CA 0.885 57.243 56.400 -0.070 0.000 0.836 191 E CB 0.167 29.840 29.700 -0.046 0.000 0.763 191 E HN 0.201 nan 8.360 nan 0.000 0.491 192 S N 0.147 115.744 115.700 -0.171 0.000 2.470 192 S HA -0.064 4.407 4.470 0.000 0.000 0.225 192 S C 1.937 176.485 174.600 -0.086 0.000 1.006 192 S CA 0.439 58.541 58.200 -0.162 0.000 0.934 192 S CB 0.124 63.166 63.200 -0.265 0.000 0.778 192 S HN 0.132 nan 8.310 nan 0.000 0.517 193 S N 1.238 116.895 115.700 -0.071 0.000 2.387 193 S HA 0.085 4.556 4.470 0.000 0.000 0.226 193 S C 0.882 175.464 174.600 -0.031 0.000 1.026 193 S CA 0.284 58.459 58.200 -0.042 0.000 0.972 193 S CB -0.422 62.757 63.200 -0.035 0.000 0.814 193 S HN 0.573 nan 8.310 nan 0.000 0.477 194 I N 0.000 120.550 120.570 -0.033 0.000 2.984 194 I HA 0.000 4.170 4.170 0.000 0.000 0.288 194 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 194 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 194 I HN 0.000 nan 8.210 nan 0.000 0.494