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 2amf_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKIGIIGVGK MASAIIKGLK QTPHELIISG SSLERSKEIA EQLALPYAMS DATA SEQUENCE HQDLIDQVDL VILGIKPQLF ETVLKPLHFK QPIISMAAGI SLQRLATFVG DATA SEQUENCE QDLPLLRIMP NMNAQILQSS TALTGNALVS QELQARVRDL TDSFGSTFDI DATA SEQUENCE SEKDFDTFTA LAGSSPAYIY LFIEALAKAG VKNGIPKAKA LEIVTQTVLA DATA SEQUENCE SASNLKTSSQ SPHDFIDAIC SPGGTTIAGL MELERLGLTA TVSSAIDKTI DATA SEQUENCE DKAKSL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.360 176.300 0.100 0.000 1.140 1 M CA 0.000 55.367 55.300 0.112 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 K N 3.914 124.345 120.400 0.052 0.000 2.205 2 K HA 0.667 4.987 4.320 0.000 0.000 0.279 2 K C -1.449 175.160 176.600 0.016 0.000 1.027 2 K CA -0.365 55.949 56.287 0.044 0.000 0.932 2 K CB 0.928 33.450 32.500 0.036 0.000 1.032 2 K HN 0.633 nan 8.250 nan 0.000 0.466 3 I N 2.711 123.294 120.570 0.021 0.000 2.410 3 I HA 0.268 4.438 4.170 0.000 0.000 0.286 3 I C 0.268 176.402 176.117 0.027 0.000 1.009 3 I CA -0.230 61.077 61.300 0.011 0.000 1.111 3 I CB 1.962 39.959 38.000 -0.005 0.000 1.262 3 I HN 0.620 nan 8.210 nan 0.000 0.443 4 G N 6.526 115.344 108.800 0.030 0.000 2.367 4 G HA2 0.766 4.726 3.960 0.000 0.000 0.314 4 G HA3 0.766 4.726 3.960 0.000 0.000 0.314 4 G C -0.755 174.165 174.900 0.034 0.000 1.130 4 G CA -0.370 44.752 45.100 0.038 0.000 0.864 4 G HN 0.463 nan 8.290 nan 0.000 0.486 5 I N 1.669 122.260 120.570 0.035 0.000 2.410 5 I HA 0.310 4.480 4.170 0.000 0.000 0.286 5 I C -0.437 175.688 176.117 0.012 0.000 1.009 5 I CA -0.400 60.911 61.300 0.018 0.000 1.111 5 I CB 2.031 40.041 38.000 0.016 0.000 1.262 5 I HN 0.239 nan 8.210 nan 0.000 0.443 6 I N 6.055 126.602 120.570 -0.039 0.000 2.312 6 I HA 0.587 4.757 4.170 0.000 0.000 0.290 6 I C 0.613 176.655 176.117 -0.125 0.000 1.008 6 I CA -0.358 60.860 61.300 -0.136 0.000 1.226 6 I CB 1.123 38.945 38.000 -0.296 0.000 1.371 6 I HN 0.801 nan 8.210 nan 0.000 0.468 7 G N 4.589 113.359 108.800 -0.050 0.000 3.295 7 G HA2 -0.076 3.884 3.960 0.000 0.000 0.686 7 G HA3 -0.076 3.884 3.960 0.000 0.000 0.686 7 G C -0.882 174.021 174.900 0.004 0.000 0.958 7 G CA -0.990 44.104 45.100 -0.009 0.000 0.787 7 G HN 0.505 nan 8.290 nan 0.000 0.523 8 V N 3.938 123.862 119.914 0.018 0.000 2.383 8 V HA 0.703 4.823 4.120 0.000 0.000 0.264 8 V C 1.147 177.245 176.094 0.007 0.000 1.001 8 V CA 0.214 62.520 62.300 0.010 0.000 0.828 8 V CB 0.624 32.456 31.823 0.016 0.000 1.069 8 V HN 1.424 nan 8.190 nan 0.000 0.451 9 G N 2.087 110.891 108.800 0.005 0.000 2.574 9 G HA2 0.333 4.293 3.960 0.000 0.000 0.248 9 G HA3 0.333 4.293 3.960 0.000 0.000 0.248 9 G C 0.736 175.633 174.900 -0.005 0.000 1.422 9 G CA -0.379 44.723 45.100 0.003 0.000 1.051 9 G HN 0.431 nan 8.290 nan 0.000 0.560 10 K N -1.159 119.238 120.400 -0.005 0.000 2.057 10 K HA -0.082 4.238 4.320 0.000 0.000 0.206 10 K C 2.404 178.992 176.600 -0.019 0.000 1.050 10 K CA 1.196 57.477 56.287 -0.010 0.000 0.935 10 K CB -0.261 32.235 32.500 -0.006 0.000 0.715 10 K HN 0.303 nan 8.250 nan 0.000 0.439 11 M N 1.356 120.945 119.600 -0.018 0.000 2.099 11 M HA -0.039 4.441 4.480 0.000 0.000 0.262 11 M C 2.119 178.379 176.300 -0.066 0.000 1.067 11 M CA 1.510 56.791 55.300 -0.033 0.000 1.124 11 M CB -0.465 32.126 32.600 -0.015 0.000 1.353 11 M HN 0.134 nan 8.290 nan 0.000 0.410 12 A N -1.204 121.586 122.820 -0.049 0.000 1.902 12 A HA -0.147 4.173 4.320 0.000 0.000 0.217 12 A C 2.267 179.811 177.584 -0.067 0.000 1.181 12 A CA 2.233 54.233 52.037 -0.062 0.000 0.623 12 A CB -1.176 17.806 19.000 -0.029 0.000 0.818 12 A HN 0.567 nan 8.150 nan 0.000 0.443 13 S N -0.200 115.473 115.700 -0.044 0.000 2.370 13 S HA -0.087 4.383 4.470 0.000 0.000 0.226 13 S C 2.287 176.856 174.600 -0.051 0.000 1.033 13 S CA 1.256 59.435 58.200 -0.036 0.000 1.011 13 S CB -0.455 62.733 63.200 -0.020 0.000 0.852 13 S HN 0.811 nan 8.310 nan 0.000 0.457 14 A N 1.274 124.053 122.820 -0.067 0.000 1.902 14 A HA -0.023 4.297 4.320 0.000 0.000 0.217 14 A C 2.064 179.566 177.584 -0.137 0.000 1.181 14 A CA 1.194 53.187 52.037 -0.073 0.000 0.623 14 A CB -0.663 18.302 19.000 -0.060 0.000 0.818 14 A HN 0.487 nan 8.150 nan 0.000 0.443 15 I N -0.365 120.047 120.570 -0.263 0.000 2.315 15 I HA -0.238 3.932 4.170 0.000 0.000 0.248 15 I C 2.256 178.240 176.117 -0.221 0.000 1.117 15 I CA 1.004 62.008 61.300 -0.493 0.000 1.404 15 I CB -0.299 37.283 38.000 -0.698 0.000 1.071 15 I HN 0.308 nan 8.210 nan 0.000 0.419 16 I N 0.798 121.298 120.570 -0.115 0.000 2.118 16 I HA -0.396 3.774 4.170 0.000 0.000 0.241 16 I C 2.620 178.740 176.117 0.005 0.000 1.070 16 I CA 1.583 62.863 61.300 -0.033 0.000 1.327 16 I CB -0.429 37.561 38.000 -0.017 0.000 1.034 16 I HN 0.193 nan 8.210 nan 0.000 0.405 17 K N 0.682 121.081 120.400 -0.000 0.000 2.117 17 K HA -0.287 4.033 4.320 0.000 0.000 0.215 17 K C 1.981 178.618 176.600 0.062 0.000 1.053 17 K CA 2.188 58.490 56.287 0.027 0.000 0.935 17 K CB -0.540 31.973 32.500 0.021 0.000 0.719 17 K HN 0.504 nan 8.250 nan 0.000 0.460 18 G N 0.302 109.156 108.800 0.090 0.000 2.394 18 G HA2 -0.187 3.773 3.960 0.000 0.000 0.215 18 G HA3 -0.187 3.773 3.960 0.000 0.000 0.215 18 G C 1.301 176.309 174.900 0.179 0.000 1.165 18 G CA 0.459 45.671 45.100 0.186 0.000 0.784 18 G HN 0.160 nan 8.290 nan 0.000 0.535 19 L N 0.690 122.008 121.223 0.157 0.000 2.127 19 L HA 0.014 4.354 4.340 0.000 0.000 0.211 19 L C 2.707 179.651 176.870 0.124 0.000 1.089 19 L CA 1.453 56.387 54.840 0.156 0.000 0.757 19 L CB -0.578 41.549 42.059 0.112 0.000 0.899 19 L HN 0.181 nan 8.230 nan 0.000 0.434 20 K N -0.892 119.561 120.400 0.088 0.000 2.147 20 K HA -0.167 4.153 4.320 0.000 0.000 0.205 20 K C 1.885 178.521 176.600 0.060 0.000 1.049 20 K CA 1.127 57.454 56.287 0.067 0.000 0.936 20 K CB -0.072 32.458 32.500 0.050 0.000 0.722 20 K HN 0.481 nan 8.250 nan 0.000 0.446 21 Q N 0.454 120.294 119.800 0.067 0.000 2.472 21 Q HA -0.035 4.305 4.340 0.000 0.000 0.208 21 Q C 0.632 176.657 176.000 0.041 0.000 0.958 21 Q CA 0.719 56.553 55.803 0.050 0.000 0.932 21 Q CB 0.036 28.808 28.738 0.056 0.000 1.007 21 Q HN 0.361 nan 8.270 nan 0.000 0.508 22 T N -1.043 113.551 114.554 0.065 0.000 2.849 22 T HA 0.194 4.544 4.350 0.000 0.000 0.284 22 T C -2.074 172.584 174.700 -0.070 0.000 1.004 22 T CA -1.699 60.417 62.100 0.027 0.000 1.021 22 T CB 1.020 70.006 68.868 0.196 0.000 1.013 22 T HN -0.121 nan 8.240 nan 0.000 0.527 23 P HA 0.118 nan 4.420 nan 0.000 0.253 23 P C -0.026 177.145 177.300 -0.214 0.000 1.260 23 P CA 0.019 62.993 63.100 -0.210 0.000 0.800 23 P CB -0.197 31.373 31.700 -0.217 0.000 1.162 24 H N 0.573 119.660 119.070 0.028 0.000 2.652 24 H HA 0.202 4.758 4.556 -0.000 0.000 0.349 24 H C 0.387 175.731 175.328 0.028 0.000 1.099 24 H CA 0.061 56.126 56.048 0.029 0.000 1.417 24 H CB 1.237 31.021 29.762 0.036 0.000 1.457 24 H HN 0.163 nan 8.280 nan 0.000 0.568 25 E N 2.725 123.011 120.200 0.144 0.000 2.331 25 E HA 0.287 4.637 4.350 0.000 0.000 0.272 25 E C -0.811 175.840 176.600 0.084 0.000 1.036 25 E CA -0.507 55.945 56.400 0.087 0.000 0.864 25 E CB 0.703 30.437 29.700 0.057 0.000 1.035 25 E HN 0.389 nan 8.360 nan 0.000 0.408 26 L N 4.348 125.610 121.223 0.065 0.000 2.323 26 L HA 0.684 5.024 4.340 0.000 0.000 0.265 26 L C -0.330 176.566 176.870 0.043 0.000 1.012 26 L CA -0.947 53.926 54.840 0.056 0.000 0.820 26 L CB 1.867 43.961 42.059 0.059 0.000 1.334 26 L HN 0.536 nan 8.230 nan 0.000 0.427 27 I N 2.056 122.651 120.570 0.042 0.000 2.692 27 I HA 0.515 4.685 4.170 0.000 0.000 0.293 27 I C -1.349 174.802 176.117 0.057 0.000 1.200 27 I CA -0.583 60.742 61.300 0.041 0.000 1.036 27 I CB 2.187 40.199 38.000 0.021 0.000 1.258 27 I HN 0.634 nan 8.210 nan 0.000 0.421 28 I N 3.851 124.470 120.570 0.081 0.000 2.750 28 I HA 0.775 4.944 4.170 0.000 0.000 0.308 28 I C -0.687 175.508 176.117 0.130 0.000 1.016 28 I CA -0.295 61.060 61.300 0.092 0.000 1.098 28 I CB 2.091 40.142 38.000 0.084 0.000 1.279 28 I HN 0.445 nan 8.210 nan 0.000 0.454 29 S N 2.807 118.590 115.700 0.137 0.000 2.775 29 S HA 0.749 5.219 4.470 0.000 0.000 0.277 29 S C -0.153 174.575 174.600 0.213 0.000 1.156 29 S CA -0.208 58.110 58.200 0.197 0.000 1.081 29 S CB 0.201 63.580 63.200 0.298 0.000 1.054 29 S HN 1.226 nan 8.310 nan 0.000 0.482 30 G N 1.881 110.768 108.800 0.144 0.000 2.509 30 G HA2 0.340 4.300 3.960 0.000 0.000 0.269 30 G HA3 0.340 4.300 3.960 0.000 0.000 0.269 30 G C 1.221 176.207 174.900 0.144 0.000 1.416 30 G CA 0.231 45.399 45.100 0.112 0.000 1.052 30 G HN 0.789 nan 8.290 nan 0.000 0.542 31 S N -1.460 114.286 115.700 0.077 0.000 2.356 31 S HA 0.017 4.487 4.470 0.000 0.000 0.223 31 S C 1.385 175.993 174.600 0.013 0.000 1.032 31 S CA 1.763 59.999 58.200 0.061 0.000 1.005 31 S CB -0.297 62.922 63.200 0.032 0.000 0.867 31 S HN 0.420 nan 8.310 nan 0.000 0.449 32 S N -0.402 115.289 115.700 -0.015 0.000 2.766 32 S HA 0.563 5.033 4.470 0.000 0.000 0.307 32 S C 0.545 175.110 174.600 -0.058 0.000 1.121 32 S CA -0.447 57.727 58.200 -0.043 0.000 0.980 32 S CB 1.409 64.585 63.200 -0.040 0.000 1.159 32 S HN 0.365 nan 8.310 nan 0.000 0.546 33 L N 1.845 123.031 121.223 -0.061 0.000 2.056 33 L HA 0.054 4.394 4.340 0.000 0.000 0.207 33 L C 2.241 179.045 176.870 -0.110 0.000 1.078 33 L CA 1.954 56.760 54.840 -0.058 0.000 0.749 33 L CB -0.610 41.432 42.059 -0.029 0.000 0.901 33 L HN 0.893 nan 8.230 nan 0.000 0.433 34 E N -0.859 119.288 120.200 -0.089 0.000 2.038 34 E HA -0.258 4.092 4.350 0.000 0.000 0.195 34 E C 2.233 178.763 176.600 -0.118 0.000 1.000 34 E CA 1.135 57.474 56.400 -0.102 0.000 0.803 34 E CB -0.027 29.633 29.700 -0.065 0.000 0.750 34 E HN 0.334 nan 8.360 nan 0.000 0.448 35 R N 0.344 120.794 120.500 -0.083 0.000 2.096 35 R HA -0.067 4.273 4.340 0.000 0.000 0.235 35 R C 2.588 178.834 176.300 -0.090 0.000 1.127 35 R CA 1.139 57.198 56.100 -0.068 0.000 0.968 35 R CB -0.864 29.416 30.300 -0.033 0.000 0.861 35 R HN 0.158 nan 8.270 nan 0.000 0.440 36 S N 1.174 116.810 115.700 -0.106 0.000 2.365 36 S HA -0.163 4.307 4.470 0.000 0.000 0.225 36 S C 1.815 176.223 174.600 -0.319 0.000 1.039 36 S CA 1.580 59.703 58.200 -0.130 0.000 1.033 36 S CB -0.048 63.115 63.200 -0.062 0.000 0.887 36 S HN 0.357 nan 8.310 nan 0.000 0.447 37 K N 0.898 120.996 120.400 -0.503 0.000 2.026 37 K HA -0.109 4.211 4.320 0.000 0.000 0.208 37 K C 2.208 178.655 176.600 -0.255 0.000 1.048 37 K CA 1.400 57.346 56.287 -0.569 0.000 0.929 37 K CB -0.199 32.029 32.500 -0.452 0.000 0.713 37 K HN 0.436 nan 8.250 nan 0.000 0.439 38 E N 0.731 120.830 120.200 -0.168 0.000 2.058 38 E HA -0.212 4.138 4.350 0.000 0.000 0.194 38 E C 2.098 178.659 176.600 -0.066 0.000 0.997 38 E CA 1.367 57.711 56.400 -0.093 0.000 0.801 38 E CB -0.219 29.439 29.700 -0.070 0.000 0.746 38 E HN 0.318 nan 8.360 nan 0.000 0.450 39 I N 1.005 121.538 120.570 -0.062 0.000 2.286 39 I HA -0.182 3.988 4.170 0.000 0.000 0.245 39 I C 2.597 178.711 176.117 -0.006 0.000 1.104 39 I CA 0.730 62.015 61.300 -0.026 0.000 1.397 39 I CB -0.311 37.682 38.000 -0.011 0.000 1.072 39 I HN 0.042 nan 8.210 nan 0.000 0.417 40 A N 1.346 124.161 122.820 -0.009 0.000 1.940 40 A HA -0.258 4.062 4.320 0.000 0.000 0.219 40 A C 2.305 179.920 177.584 0.051 0.000 1.176 40 A CA 2.140 54.214 52.037 0.063 0.000 0.631 40 A CB -0.705 18.394 19.000 0.165 0.000 0.814 40 A HN 0.659 nan 8.150 nan 0.000 0.446 41 E N -1.022 119.183 120.200 0.009 0.000 2.076 41 E HA -0.196 4.154 4.350 0.000 0.000 0.190 41 E C 1.882 178.487 176.600 0.009 0.000 0.979 41 E CA 0.881 57.289 56.400 0.013 0.000 0.807 41 E CB -0.498 29.199 29.700 -0.005 0.000 0.761 41 E HN 0.604 nan 8.360 nan 0.000 0.454 42 Q N 0.453 120.252 119.800 -0.001 0.000 2.112 42 Q HA -0.099 4.241 4.340 0.000 0.000 0.206 42 Q C 2.209 178.214 176.000 0.008 0.000 0.987 42 Q CA 1.306 57.109 55.803 -0.000 0.000 0.858 42 Q CB -0.002 28.732 28.738 -0.007 0.000 0.905 42 Q HN 0.427 nan 8.270 nan 0.000 0.420 43 L N -0.729 120.503 121.223 0.015 0.000 2.640 43 L HA 0.243 4.583 4.340 0.000 0.000 0.230 43 L C 0.605 177.492 176.870 0.029 0.000 1.123 43 L CA 0.044 54.897 54.840 0.021 0.000 0.900 43 L CB 0.194 42.266 42.059 0.022 0.000 1.146 43 L HN 0.062 nan 8.230 nan 0.000 0.484 44 A N 0.860 123.699 122.820 0.032 0.000 2.610 44 A HA -0.198 4.122 4.320 0.000 0.000 0.299 44 A C -0.210 177.402 177.584 0.045 0.000 1.487 44 A CA 0.809 52.869 52.037 0.037 0.000 0.743 44 A CB -2.071 16.946 19.000 0.028 0.000 1.070 44 A HN 0.350 nan 8.150 nan 0.000 0.439 45 L N -0.946 120.313 121.223 0.061 0.000 2.393 45 L HA 0.583 4.923 4.340 0.000 0.000 0.260 45 L C -2.397 174.531 176.870 0.095 0.000 1.002 45 L CA -2.616 52.263 54.840 0.066 0.000 0.818 45 L CB 2.347 44.442 42.059 0.060 0.000 1.369 45 L HN 0.070 nan 8.230 nan 0.000 0.412 46 P HA 0.072 nan 4.420 nan 0.000 0.268 46 P C -1.428 175.923 177.300 0.085 0.000 1.204 46 P CA 0.158 63.278 63.100 0.034 0.000 0.768 46 P CB 0.109 31.793 31.700 -0.026 0.000 0.842 47 Y N 1.333 121.639 120.300 0.010 0.000 2.545 47 Y HA 0.820 5.370 4.550 0.000 0.000 0.324 47 Y C -0.292 175.613 175.900 0.008 0.000 1.220 47 Y CA -1.663 56.444 58.100 0.011 0.000 1.290 47 Y CB 0.694 39.158 38.460 0.007 0.000 1.355 47 Y HN 0.465 nan 8.280 nan 0.000 0.516 48 A N 1.871 124.738 122.820 0.078 0.000 2.380 48 A HA 0.519 4.839 4.320 0.000 0.000 0.315 48 A C 0.492 178.124 177.584 0.080 0.000 1.101 48 A CA -1.140 50.885 52.037 -0.020 0.000 0.771 48 A CB 1.199 20.205 19.000 0.010 0.000 1.287 48 A HN 0.878 nan 8.150 nan 0.000 0.436 49 M N 0.729 120.333 119.600 0.007 0.000 2.213 49 M HA -0.012 4.468 4.480 0.000 0.000 0.263 49 M C 0.915 177.215 176.300 -0.001 0.000 1.062 49 M CA 1.607 56.930 55.300 0.038 0.000 1.105 49 M CB -1.605 30.994 32.600 -0.003 0.000 1.385 49 M HN 1.004 nan 8.290 nan 0.000 0.417 50 S N -2.798 112.881 115.700 -0.034 0.000 2.643 50 S HA 0.390 4.860 4.470 0.000 0.000 0.270 50 S C 0.343 174.904 174.600 -0.065 0.000 1.166 50 S CA -0.850 57.281 58.200 -0.115 0.000 0.815 50 S CB 0.896 64.031 63.200 -0.107 0.000 1.139 50 S HN 0.388 nan 8.310 nan 0.000 0.472 51 H N -0.154 118.887 119.070 -0.048 0.000 2.387 51 H HA -0.046 4.510 4.556 0.000 0.000 0.299 51 H C 2.003 177.249 175.328 -0.136 0.000 1.090 51 H CA 1.674 57.674 56.048 -0.078 0.000 1.332 51 H CB 0.050 29.758 29.762 -0.091 0.000 1.386 51 H HN 0.565 nan 8.280 nan 0.000 0.516 52 Q N 0.922 120.700 119.800 -0.037 0.000 2.172 52 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 52 Q C 1.632 177.598 176.000 -0.058 0.000 0.964 52 Q CA 1.473 57.219 55.803 -0.094 0.000 0.855 52 Q CB -0.029 28.661 28.738 -0.080 0.000 0.918 52 Q HN 0.384 nan 8.270 nan 0.000 0.444 53 D N -0.907 119.471 120.400 -0.038 0.000 2.144 53 D HA -0.157 4.483 4.640 0.000 0.000 0.199 53 D C 1.664 177.951 176.300 -0.021 0.000 0.984 53 D CA 0.769 54.751 54.000 -0.029 0.000 0.834 53 D CB -0.134 40.648 40.800 -0.029 0.000 0.955 53 D HN 0.307 nan 8.370 nan 0.000 0.465 54 L N 0.579 121.800 121.223 -0.003 0.000 2.027 54 L HA -0.091 4.249 4.340 0.000 0.000 0.206 54 L C 2.108 178.977 176.870 -0.002 0.000 1.074 54 L CA 1.443 56.292 54.840 0.014 0.000 0.745 54 L CB -1.008 41.088 42.059 0.062 0.000 0.898 54 L HN 0.183 nan 8.230 nan 0.000 0.433 55 I N 0.356 120.903 120.570 -0.039 0.000 2.113 55 I HA -0.307 3.863 4.170 0.000 0.000 0.238 55 I C 2.098 178.200 176.117 -0.024 0.000 1.070 55 I CA 1.499 62.767 61.300 -0.054 0.000 1.332 55 I CB -0.591 37.289 38.000 -0.200 0.000 1.044 55 I HN 0.202 nan 8.210 nan 0.000 0.402 56 D N 0.608 120.988 120.400 -0.033 0.000 2.280 56 D HA -0.229 4.411 4.640 0.000 0.000 0.206 56 D C 1.782 178.078 176.300 -0.008 0.000 0.988 56 D CA 1.240 55.230 54.000 -0.018 0.000 0.886 56 D CB -0.218 40.569 40.800 -0.021 0.000 0.914 56 D HN 0.650 nan 8.370 nan 0.000 0.473 57 Q N -0.657 119.139 119.800 -0.006 0.000 2.159 57 Q HA 0.302 4.642 4.340 0.000 0.000 0.217 57 Q C -0.210 175.794 176.000 0.007 0.000 0.818 57 Q CA -0.166 55.636 55.803 -0.002 0.000 1.008 57 Q CB 1.030 29.762 28.738 -0.011 0.000 1.148 57 Q HN -0.041 nan 8.270 nan 0.000 0.491 58 V N 0.964 120.887 119.914 0.015 0.000 2.876 58 V HA 0.167 4.287 4.120 0.000 0.000 0.312 58 V C -0.455 175.656 176.094 0.028 0.000 1.085 58 V CA -0.525 61.789 62.300 0.023 0.000 0.945 58 V CB 2.299 34.139 31.823 0.028 0.000 1.017 58 V HN 0.200 nan 8.190 nan 0.000 0.428 59 D N 2.915 123.329 120.400 0.023 0.000 2.240 59 D HA 0.145 4.785 4.640 0.000 0.000 0.206 59 D C 0.153 176.464 176.300 0.017 0.000 0.963 59 D CA 0.998 55.010 54.000 0.019 0.000 0.863 59 D CB 0.842 41.649 40.800 0.012 0.000 0.973 59 D HN 0.297 nan 8.370 nan 0.000 0.501 60 L N 0.373 121.603 121.223 0.012 0.000 2.445 60 L HA 0.409 4.749 4.340 0.000 0.000 0.262 60 L C -1.581 175.306 176.870 0.027 0.000 0.974 60 L CA -0.665 54.182 54.840 0.011 0.000 0.822 60 L CB 2.627 44.673 42.059 -0.023 0.000 1.339 60 L HN -0.367 nan 8.230 nan 0.000 0.409 61 V N 5.035 124.972 119.914 0.039 0.000 2.513 61 V HA 0.515 4.635 4.120 0.000 0.000 0.299 61 V C -0.168 175.934 176.094 0.012 0.000 1.035 61 V CA -0.400 61.928 62.300 0.048 0.000 0.889 61 V CB 1.835 33.729 31.823 0.119 0.000 0.988 61 V HN 0.542 nan 8.190 nan 0.000 0.440 62 I N 5.216 125.792 120.570 0.010 0.000 2.378 62 I HA 0.426 4.596 4.170 0.000 0.000 0.291 62 I C -0.600 175.502 176.117 -0.026 0.000 0.992 62 I CA -0.469 60.831 61.300 -0.000 0.000 1.154 62 I CB 1.635 39.642 38.000 0.011 0.000 1.315 62 I HN 0.316 nan 8.210 nan 0.000 0.448 63 L N 5.573 126.768 121.223 -0.047 0.000 2.276 63 L HA 0.459 4.799 4.340 0.000 0.000 0.286 63 L C 1.024 177.889 176.870 -0.009 0.000 1.061 63 L CA -0.055 54.729 54.840 -0.094 0.000 0.807 63 L CB 1.291 43.212 42.059 -0.230 0.000 1.177 63 L HN 0.844 nan 8.230 nan 0.000 0.429 64 G N 3.827 112.615 108.800 -0.022 0.000 3.441 64 G HA2 0.248 4.208 3.960 0.000 0.000 0.263 64 G HA3 0.248 4.208 3.960 0.000 0.000 0.263 64 G C 0.383 175.305 174.900 0.037 0.000 1.014 64 G CA -0.189 44.922 45.100 0.018 0.000 0.833 64 G HN 0.563 nan 8.290 nan 0.000 0.514 65 I N -1.959 118.632 120.570 0.035 0.000 2.823 65 I HA 0.488 4.658 4.170 0.000 0.000 0.290 65 I C 0.224 176.451 176.117 0.182 0.000 1.091 65 I CA -0.985 60.357 61.300 0.070 0.000 1.365 65 I CB 0.704 38.706 38.000 0.004 0.000 1.427 65 I HN -0.283 nan 8.210 nan 0.000 0.583 66 K N 4.003 124.480 120.400 0.128 0.000 2.518 66 K HA 0.042 4.362 4.320 0.000 0.000 0.276 66 K C -1.617 175.070 176.600 0.145 0.000 0.974 66 K CA -0.566 55.783 56.287 0.104 0.000 0.986 66 K CB 0.185 32.721 32.500 0.060 0.000 0.901 66 K HN 0.458 nan 8.250 nan 0.000 0.497 67 P HA -0.201 nan 4.420 nan 0.000 0.216 67 P C 0.602 177.840 177.300 -0.102 0.000 1.150 67 P CA 1.361 64.291 63.100 -0.283 0.000 0.843 67 P CB 0.241 31.798 31.700 -0.238 0.000 0.787 68 Q N -0.964 118.828 119.800 -0.012 0.000 2.226 68 Q HA -0.056 4.284 4.340 0.000 0.000 0.204 68 Q C 1.722 177.746 176.000 0.041 0.000 0.975 68 Q CA 1.079 56.890 55.803 0.012 0.000 0.866 68 Q CB -0.688 28.060 28.738 0.016 0.000 0.915 68 Q HN 0.299 nan 8.270 nan 0.000 0.440 69 L N -1.041 120.234 121.223 0.086 0.000 2.628 69 L HA 0.141 4.481 4.340 0.000 0.000 0.229 69 L C 0.845 177.746 176.870 0.051 0.000 1.137 69 L CA -0.334 54.543 54.840 0.062 0.000 0.909 69 L CB -0.044 42.045 42.059 0.050 0.000 1.137 69 L HN 0.126 nan 8.230 nan 0.000 0.470 70 F N 1.475 121.285 119.950 -0.232 0.000 2.134 70 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 70 F C 2.344 177.715 175.800 -0.716 0.000 1.097 70 F CA 1.379 59.120 58.000 -0.432 0.000 1.264 70 F CB -0.268 38.459 39.000 -0.456 0.000 1.001 70 F HN 0.088 nan 8.300 nan 0.000 0.479 71 E N -0.417 119.518 120.200 -0.441 0.000 2.035 71 E HA -0.209 4.141 4.350 0.000 0.000 0.204 71 E C 2.276 178.770 176.600 -0.176 0.000 1.025 71 E CA 2.570 58.757 56.400 -0.355 0.000 0.835 71 E CB -0.808 28.883 29.700 -0.014 0.000 0.764 71 E HN 0.229 nan 8.360 nan 0.000 0.457 72 T N 0.129 114.631 114.554 -0.087 0.000 2.643 72 T HA -0.151 4.199 4.350 0.000 0.000 0.264 72 T C 2.076 176.749 174.700 -0.045 0.000 1.045 72 T CA 1.854 63.933 62.100 -0.035 0.000 1.155 72 T CB -0.496 68.367 68.868 -0.008 0.000 0.863 72 T HN 0.227 nan 8.240 nan 0.000 0.420 73 V N 0.315 120.189 119.914 -0.067 0.000 2.667 73 V HA 0.083 4.203 4.120 0.000 0.000 0.252 73 V C 2.092 178.157 176.094 -0.048 0.000 1.065 73 V CA 1.327 63.605 62.300 -0.037 0.000 1.083 73 V CB -0.936 30.866 31.823 -0.036 0.000 0.692 73 V HN 0.448 nan 8.190 nan 0.000 0.468 74 L N -0.880 120.273 121.223 -0.117 0.000 2.162 74 L HA 0.061 4.401 4.340 0.000 0.000 0.205 74 L C 2.899 179.818 176.870 0.081 0.000 1.086 74 L CA 1.054 55.879 54.840 -0.025 0.000 0.778 74 L CB -0.634 41.293 42.059 -0.219 0.000 0.928 74 L HN 0.201 nan 8.230 nan 0.000 0.446 75 K N 0.599 121.022 120.400 0.039 0.000 2.009 75 K HA -0.122 4.198 4.320 0.000 0.000 0.210 75 K C -0.650 175.961 176.600 0.017 0.000 1.049 75 K CA 1.327 57.670 56.287 0.094 0.000 0.929 75 K CB -1.462 31.108 32.500 0.116 0.000 0.714 75 K HN 0.297 nan 8.250 nan 0.000 0.440 76 P HA 0.075 nan 4.420 nan 0.000 0.258 76 P C -0.147 176.978 177.300 -0.292 0.000 1.403 76 P CA 0.377 63.412 63.100 -0.108 0.000 0.826 76 P CB -0.197 31.471 31.700 -0.052 0.000 1.414 77 L N 0.003 121.025 121.223 -0.335 0.000 2.323 77 L HA 0.488 4.828 4.340 0.000 0.000 0.265 77 L C 0.287 176.766 176.870 -0.653 0.000 1.012 77 L CA -1.021 53.501 54.840 -0.530 0.000 0.820 77 L CB 1.709 43.511 42.059 -0.428 0.000 1.334 77 L HN -0.022 nan 8.230 nan 0.000 0.427 78 H N 1.821 120.738 119.070 -0.255 0.000 2.866 78 H HA 0.358 4.914 4.556 -0.000 0.000 0.287 78 H C -0.987 174.215 175.328 -0.210 0.000 1.106 78 H CA -0.480 55.494 56.048 -0.123 0.000 1.396 78 H CB 0.668 30.392 29.762 -0.064 0.000 1.469 78 H HN 0.240 nan 8.280 nan 0.000 0.500 79 F N 2.106 122.104 119.950 0.080 0.000 2.371 79 F HA 0.222 4.749 4.527 0.000 0.000 0.329 79 F C 1.313 177.141 175.800 0.047 0.000 1.107 79 F CA -0.434 57.591 58.000 0.042 0.000 1.137 79 F CB 1.136 40.142 39.000 0.011 0.000 1.214 79 F HN 0.409 nan 8.300 nan 0.000 0.536 80 K N -0.020 120.506 120.400 0.210 0.000 2.684 80 K HA 0.240 4.560 4.320 0.000 0.000 0.189 80 K C -0.864 175.794 176.600 0.097 0.000 1.154 80 K CA -0.598 55.761 56.287 0.120 0.000 1.109 80 K CB 0.445 32.988 32.500 0.072 0.000 0.826 80 K HN 0.523 nan 8.250 nan 0.000 0.501 81 Q N -0.537 119.335 119.800 0.120 0.000 2.590 81 Q HA 0.482 4.822 4.340 0.000 0.000 0.295 81 Q C -3.239 172.798 176.000 0.061 0.000 0.973 81 Q CA -2.227 53.623 55.803 0.078 0.000 0.768 81 Q CB 0.636 29.416 28.738 0.071 0.000 1.479 81 Q HN -0.188 nan 8.270 nan 0.000 0.419 82 P HA 0.209 nan 4.420 nan 0.000 0.265 82 P C -0.661 176.636 177.300 -0.005 0.000 1.187 82 P CA 0.420 63.523 63.100 0.005 0.000 0.766 82 P CB 0.329 32.030 31.700 0.001 0.000 0.820 83 I N 3.079 123.623 120.570 -0.043 0.000 2.509 83 I HA 0.409 4.579 4.170 0.000 0.000 0.293 83 I C -0.012 176.076 176.117 -0.048 0.000 1.020 83 I CA -0.751 60.502 61.300 -0.078 0.000 1.088 83 I CB 1.725 39.596 38.000 -0.216 0.000 1.267 83 I HN 0.099 nan 8.210 nan 0.000 0.430 84 I N 4.144 124.699 120.570 -0.024 0.000 2.362 84 I HA 0.275 4.445 4.170 0.000 0.000 0.289 84 I C 0.131 176.264 176.117 0.027 0.000 0.994 84 I CA -0.303 61.006 61.300 0.014 0.000 1.158 84 I CB 1.749 39.776 38.000 0.046 0.000 1.315 84 I HN 0.500 nan 8.210 nan 0.000 0.451 85 S N 6.906 122.646 115.700 0.066 0.000 2.508 85 S HA 0.439 4.909 4.470 0.000 0.000 0.284 85 S C 0.640 175.341 174.600 0.168 0.000 1.192 85 S CA -0.799 57.496 58.200 0.159 0.000 1.070 85 S CB 0.923 64.280 63.200 0.263 0.000 1.004 85 S HN 0.743 nan 8.310 nan 0.000 0.493 86 M N 4.218 123.928 119.600 0.183 0.000 2.333 86 M HA 0.514 4.994 4.480 0.000 0.000 0.257 86 M C 0.367 176.752 176.300 0.140 0.000 1.078 86 M CA -0.473 54.922 55.300 0.158 0.000 1.005 86 M CB 0.087 32.756 32.600 0.114 0.000 1.444 86 M HN 0.523 nan 8.290 nan 0.000 0.496 87 A N 2.139 125.037 122.820 0.130 0.000 2.440 87 A HA 0.689 5.009 4.320 0.000 0.000 0.251 87 A C 0.470 178.035 177.584 -0.032 0.000 1.089 87 A CA -0.117 51.912 52.037 -0.015 0.000 0.779 87 A CB 0.088 18.895 19.000 -0.321 0.000 1.022 87 A HN 0.643 nan 8.150 nan 0.000 0.492 88 A N 1.565 124.370 122.820 -0.026 0.000 2.477 88 A HA 0.504 4.824 4.320 0.000 0.000 0.246 88 A C 1.540 179.098 177.584 -0.045 0.000 1.078 88 A CA 0.531 52.572 52.037 0.006 0.000 0.770 88 A CB -0.612 18.397 19.000 0.014 0.000 1.011 88 A HN 2.734 nan 8.150 nan 0.000 0.494 89 G N 1.109 109.912 108.800 0.004 0.000 2.168 89 G HA2 -0.229 3.731 3.960 0.000 0.000 0.257 89 G HA3 -0.229 3.731 3.960 0.000 0.000 0.257 89 G C 0.024 174.888 174.900 -0.059 0.000 0.997 89 G CA 0.644 45.736 45.100 -0.013 0.000 0.708 89 G HN 0.824 nan 8.290 nan 0.000 0.520 90 I N 2.114 122.618 120.570 -0.110 0.000 2.355 90 I HA 0.348 4.518 4.170 0.000 0.000 0.288 90 I C 1.040 177.118 176.117 -0.065 0.000 0.999 90 I CA -0.417 60.812 61.300 -0.119 0.000 1.163 90 I CB 1.598 39.421 38.000 -0.295 0.000 1.316 90 I HN 0.306 nan 8.210 nan 0.000 0.454 91 S N 5.918 121.593 115.700 -0.042 0.000 2.579 91 S HA 0.230 4.700 4.470 0.000 0.000 0.275 91 S C 1.165 175.736 174.600 -0.048 0.000 1.345 91 S CA -0.564 57.599 58.200 -0.061 0.000 1.031 91 S CB 1.136 64.304 63.200 -0.054 0.000 0.892 91 S HN 0.605 nan 8.310 nan 0.000 0.529 92 L N 1.142 122.312 121.223 -0.088 0.000 2.012 92 L HA -0.174 4.166 4.340 0.000 0.000 0.210 92 L C 3.142 179.983 176.870 -0.048 0.000 1.073 92 L CA 1.874 56.672 54.840 -0.069 0.000 0.748 92 L CB -0.571 41.422 42.059 -0.110 0.000 0.891 92 L HN 0.887 nan 8.230 nan 0.000 0.431 93 Q N 0.243 120.007 119.800 -0.060 0.000 2.096 93 Q HA -0.297 4.043 4.340 0.000 0.000 0.204 93 Q C 2.341 178.295 176.000 -0.077 0.000 0.982 93 Q CA 1.944 57.711 55.803 -0.061 0.000 0.850 93 Q CB -0.022 28.680 28.738 -0.060 0.000 0.901 93 Q HN 0.351 nan 8.270 nan 0.000 0.422 94 R N -0.159 120.297 120.500 -0.073 0.000 2.092 94 R HA -0.139 4.201 4.340 0.000 0.000 0.231 94 R C 2.380 178.621 176.300 -0.098 0.000 1.119 94 R CA 0.982 57.009 56.100 -0.123 0.000 0.970 94 R CB -0.228 30.038 30.300 -0.057 0.000 0.864 94 R HN 0.292 nan 8.270 nan 0.000 0.440 95 L N 0.390 121.662 121.223 0.082 0.000 2.083 95 L HA -0.025 4.315 4.340 0.000 0.000 0.209 95 L C 2.121 179.052 176.870 0.102 0.000 1.083 95 L CA 2.074 57.055 54.840 0.236 0.000 0.752 95 L CB -0.603 41.562 42.059 0.178 0.000 0.899 95 L HN 0.220 nan 8.230 nan 0.000 0.433 96 A N -1.357 121.462 122.820 -0.002 0.000 2.019 96 A HA -0.190 4.130 4.320 0.000 0.000 0.219 96 A C 2.116 179.671 177.584 -0.049 0.000 1.164 96 A CA 1.797 53.819 52.037 -0.025 0.000 0.644 96 A CB -1.273 17.705 19.000 -0.037 0.000 0.805 96 A HN 0.600 nan 8.150 nan 0.000 0.449 97 T N -4.707 109.759 114.554 -0.147 0.000 3.380 97 T HA 0.283 4.633 4.350 0.000 0.000 0.250 97 T C 0.584 175.102 174.700 -0.303 0.000 1.082 97 T CA 0.367 62.328 62.100 -0.231 0.000 0.968 97 T CB -0.523 68.154 68.868 -0.318 0.000 1.027 97 T HN 0.205 nan 8.240 nan 0.000 0.575 98 F N 0.100 120.060 119.950 0.016 0.000 2.784 98 F HA 0.319 4.846 4.527 0.000 0.000 0.316 98 F C 1.857 177.666 175.800 0.015 0.000 1.026 98 F CA -0.265 57.748 58.000 0.021 0.000 1.188 98 F CB 0.764 39.778 39.000 0.024 0.000 0.999 98 F HN 0.233 nan 8.300 nan 0.000 0.605 99 V N -3.410 116.601 119.914 0.160 0.000 3.480 99 V HA 0.831 4.951 4.120 0.000 0.000 0.263 99 V C 0.584 176.740 176.094 0.103 0.000 1.442 99 V CA 0.448 62.796 62.300 0.080 0.000 1.053 99 V CB 0.392 32.066 31.823 -0.248 0.000 0.846 99 V HN 0.348 nan 8.190 nan 0.000 0.440 100 G N 0.220 109.058 108.800 0.064 0.000 2.316 100 G HA2 0.163 4.123 3.960 0.000 0.000 0.468 100 G HA3 0.163 4.123 3.960 0.000 0.000 0.468 100 G C -0.617 174.296 174.900 0.021 0.000 1.523 100 G CA -0.035 45.098 45.100 0.056 0.000 0.972 100 G HN -0.001 nan 8.290 nan 0.000 0.667 101 Q N 0.046 119.856 119.800 0.018 0.000 2.360 101 Q HA 0.085 4.425 4.340 0.000 0.000 0.202 101 Q C 1.131 177.134 176.000 0.006 0.000 0.915 101 Q CA 1.140 56.945 55.803 0.003 0.000 0.943 101 Q CB 0.586 29.323 28.738 -0.002 0.000 1.064 101 Q HN 0.814 nan 8.270 nan 0.000 0.511 102 D N -1.070 119.340 120.400 0.017 0.000 2.433 102 D HA 0.066 4.706 4.640 0.000 0.000 0.211 102 D C 0.267 176.578 176.300 0.018 0.000 1.114 102 D CA -0.152 53.858 54.000 0.017 0.000 0.837 102 D CB 0.240 41.055 40.800 0.024 0.000 0.984 102 D HN 0.080 nan 8.370 nan 0.000 0.505 103 L N 1.108 122.340 121.223 0.014 0.000 2.309 103 L HA 0.429 4.769 4.340 0.000 0.000 0.282 103 L C -2.434 174.433 176.870 -0.006 0.000 1.036 103 L CA -2.166 52.680 54.840 0.010 0.000 0.806 103 L CB 1.744 43.808 42.059 0.008 0.000 1.220 103 L HN -0.346 nan 8.230 nan 0.000 0.429 104 P HA 0.193 nan 4.420 nan 0.000 0.271 104 P C -1.078 176.208 177.300 -0.024 0.000 1.233 104 P CA 0.207 63.300 63.100 -0.013 0.000 0.764 104 P CB 0.426 32.122 31.700 -0.007 0.000 0.825 105 L N 4.274 125.477 121.223 -0.032 0.000 2.365 105 L HA 0.557 4.897 4.340 0.000 0.000 0.273 105 L C -0.324 176.521 176.870 -0.041 0.000 1.000 105 L CA -0.926 53.889 54.840 -0.042 0.000 0.819 105 L CB 1.523 43.553 42.059 -0.049 0.000 1.284 105 L HN 0.146 nan 8.230 nan 0.000 0.418 106 L N 2.671 123.875 121.223 -0.032 0.000 2.354 106 L HA 0.629 4.969 4.340 0.000 0.000 0.269 106 L C -0.314 176.545 176.870 -0.019 0.000 1.005 106 L CA -0.426 54.398 54.840 -0.027 0.000 0.819 106 L CB 2.068 44.128 42.059 0.001 0.000 1.311 106 L HN 0.458 nan 8.230 nan 0.000 0.423 107 R N 2.255 122.726 120.500 -0.049 0.000 2.637 107 R HA 0.805 5.145 4.340 0.000 0.000 0.291 107 R C -1.047 175.369 176.300 0.195 0.000 0.963 107 R CA -0.753 55.346 56.100 -0.002 0.000 0.901 107 R CB 2.280 32.415 30.300 -0.275 0.000 1.160 107 R HN 0.695 nan 8.270 nan 0.000 0.457 108 I N -0.831 119.911 120.570 0.286 0.000 2.785 108 I HA 0.581 4.751 4.170 0.000 0.000 0.302 108 I C -1.056 175.253 176.117 0.319 0.000 1.069 108 I CA -1.208 60.287 61.300 0.325 0.000 1.045 108 I CB 2.285 40.431 38.000 0.243 0.000 1.236 108 I HN 0.437 nan 8.210 nan 0.000 0.429 109 M N 7.837 127.531 119.600 0.156 0.000 1.999 109 M HA 0.627 5.107 4.480 0.000 0.000 0.299 109 M C -2.882 173.550 176.300 0.220 0.000 0.900 109 M CA -2.684 52.700 55.300 0.141 0.000 0.904 109 M CB 1.079 33.709 32.600 0.049 0.000 1.477 109 M HN 0.420 nan 8.290 nan 0.000 0.403 110 P HA 0.567 nan 4.420 nan 0.000 0.287 110 P C -1.456 175.936 177.300 0.153 0.000 1.296 110 P CA -0.500 62.751 63.100 0.253 0.000 0.811 110 P CB 1.136 32.982 31.700 0.243 0.000 1.211 111 N N -1.414 117.368 118.700 0.137 0.000 2.629 111 N HA 0.306 5.046 4.740 0.000 0.000 0.279 111 N C 0.594 176.138 175.510 0.056 0.000 1.344 111 N CA -0.863 52.222 53.050 0.058 0.000 0.789 111 N CB -0.214 38.276 38.487 0.005 0.000 1.508 111 N HN 0.033 nan 8.380 nan 0.000 0.516 112 M N 0.467 120.089 119.600 0.036 0.000 2.435 112 M HA 0.036 4.516 4.480 0.000 0.000 0.262 112 M C 0.245 176.586 176.300 0.068 0.000 1.065 112 M CA 1.418 56.745 55.300 0.045 0.000 1.076 112 M CB -1.460 31.176 32.600 0.060 0.000 1.403 112 M HN 0.676 nan 8.290 nan 0.000 0.454 113 N N -0.468 118.282 118.700 0.082 0.000 2.573 113 N HA -0.010 4.730 4.740 0.000 0.000 0.187 113 N C 1.494 177.076 175.510 0.120 0.000 1.107 113 N CA 0.557 53.665 53.050 0.097 0.000 0.918 113 N CB -0.180 38.357 38.487 0.084 0.000 0.966 113 N HN 0.457 nan 8.380 nan 0.000 0.448 114 A N 1.137 124.036 122.820 0.132 0.000 2.076 114 A HA -0.245 4.075 4.320 0.000 0.000 0.220 114 A C 2.093 179.732 177.584 0.092 0.000 1.160 114 A CA 1.199 53.330 52.037 0.156 0.000 0.653 114 A CB -0.319 18.688 19.000 0.012 0.000 0.801 114 A HN 0.363 nan 8.150 nan 0.000 0.455 115 Q N -0.575 119.260 119.800 0.059 0.000 2.096 115 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 115 Q C 1.586 177.620 176.000 0.057 0.000 0.982 115 Q CA 1.681 57.510 55.803 0.043 0.000 0.850 115 Q CB -0.399 28.360 28.738 0.033 0.000 0.901 115 Q HN 0.985 nan 8.270 nan 0.000 0.422 116 I N -2.869 117.744 120.570 0.071 0.000 3.889 116 I HA 0.186 4.356 4.170 0.000 0.000 0.332 116 I C -0.298 175.869 176.117 0.083 0.000 1.493 116 I CA -0.298 61.043 61.300 0.067 0.000 1.158 116 I CB 0.156 38.192 38.000 0.059 0.000 1.117 116 I HN 0.037 nan 8.210 nan 0.000 0.411 117 L N 0.387 121.680 121.223 0.116 0.000 3.717 117 L HA -0.255 4.085 4.340 0.000 0.000 0.414 117 L C 0.089 177.031 176.870 0.121 0.000 1.228 117 L CA 0.613 55.541 54.840 0.147 0.000 0.918 117 L CB -2.233 39.893 42.059 0.113 0.000 1.865 117 L HN 0.648 nan 8.230 nan 0.000 0.922 118 Q N -0.559 119.317 119.800 0.127 0.000 2.144 118 Q HA 0.249 4.589 4.340 0.000 0.000 0.305 118 Q C 0.536 176.613 176.000 0.128 0.000 0.876 118 Q CA -0.069 55.796 55.803 0.103 0.000 1.130 118 Q CB 1.531 30.314 28.738 0.075 0.000 1.267 118 Q HN 0.394 nan 8.270 nan 0.000 0.433 119 S N 0.406 116.222 115.700 0.193 0.000 2.573 119 S HA 0.150 4.620 4.470 0.000 0.000 0.277 119 S C 0.166 174.894 174.600 0.213 0.000 1.346 119 S CA -0.054 58.281 58.200 0.225 0.000 1.034 119 S CB 0.626 64.067 63.200 0.402 0.000 0.879 119 S HN 0.242 nan 8.310 nan 0.000 0.528 120 S N 3.477 119.309 115.700 0.221 0.000 2.488 120 S HA 0.340 4.810 4.470 0.000 0.000 0.310 120 S C -0.626 174.254 174.600 0.466 0.000 1.093 120 S CA -0.689 57.723 58.200 0.353 0.000 1.129 120 S CB 0.870 64.153 63.200 0.138 0.000 0.989 120 S HN 0.737 nan 8.310 nan 0.000 0.479 121 T N 3.114 117.952 114.554 0.474 0.000 2.758 121 T HA 0.579 4.929 4.350 0.000 0.000 0.285 121 T C 0.343 175.118 174.700 0.124 0.000 0.981 121 T CA -0.492 61.804 62.100 0.326 0.000 0.965 121 T CB 1.284 70.290 68.868 0.229 0.000 0.927 121 T HN 0.606 nan 8.240 nan 0.000 0.448 122 A N 3.309 125.914 122.820 -0.359 0.000 2.371 122 A HA 0.744 5.064 4.320 0.000 0.000 0.257 122 A C -0.466 177.003 177.584 -0.192 0.000 1.089 122 A CA -0.493 51.046 52.037 -0.830 0.000 0.794 122 A CB 0.238 17.975 19.000 -2.104 0.000 1.029 122 A HN 0.745 nan 8.150 nan 0.000 0.488 123 L N 1.320 122.550 121.223 0.012 0.000 2.464 123 L HA 0.800 5.140 4.340 0.000 0.000 0.266 123 L C -0.400 176.608 176.870 0.229 0.000 0.965 123 L CA 0.319 55.274 54.840 0.192 0.000 0.833 123 L CB 2.335 44.438 42.059 0.074 0.000 1.296 123 L HN 0.817 nan 8.230 nan 0.000 0.405 124 T N 2.402 117.059 114.554 0.172 0.000 2.853 124 T HA 0.860 5.210 4.350 0.000 0.000 0.311 124 T C -0.985 173.681 174.700 -0.056 0.000 1.307 124 T CA -0.070 62.041 62.100 0.018 0.000 1.019 124 T CB 1.577 70.409 68.868 -0.060 0.000 1.264 124 T HN 1.018 nan 8.240 nan 0.000 0.497 125 G N 2.171 110.938 108.800 -0.055 0.000 2.612 125 G HA2 0.553 4.513 3.960 0.000 0.000 0.298 125 G HA3 0.553 4.513 3.960 0.000 0.000 0.298 125 G C -0.402 174.462 174.900 -0.060 0.000 1.336 125 G CA -0.875 44.193 45.100 -0.054 0.000 0.953 125 G HN 0.876 nan 8.290 nan 0.000 0.482 126 N N 0.000 118.665 118.700 -0.058 0.000 2.255 126 N HA 0.302 5.042 4.740 0.000 0.000 0.253 126 N C 1.663 177.153 175.510 -0.034 0.000 1.313 126 N CA 0.313 53.332 53.050 -0.050 0.000 0.912 126 N CB 0.280 38.739 38.487 -0.048 0.000 1.145 126 N HN 0.566 nan 8.380 nan 0.000 0.511 127 A N -0.499 122.304 122.820 -0.029 0.000 2.024 127 A HA -0.064 4.256 4.320 0.000 0.000 0.220 127 A C 2.201 179.776 177.584 -0.015 0.000 1.164 127 A CA 1.075 53.100 52.037 -0.020 0.000 0.643 127 A CB -0.944 18.045 19.000 -0.019 0.000 0.806 127 A HN 0.615 nan 8.150 nan 0.000 0.451 128 L N -0.014 121.199 121.223 -0.016 0.000 2.552 128 L HA 0.027 4.367 4.340 0.000 0.000 0.227 128 L C -0.028 176.837 176.870 -0.009 0.000 1.146 128 L CA -0.290 54.544 54.840 -0.011 0.000 0.858 128 L CB -0.037 42.016 42.059 -0.009 0.000 0.969 128 L HN 0.087 nan 8.230 nan 0.000 0.451 129 V N 0.494 120.401 119.914 -0.012 0.000 2.455 129 V HA 0.077 4.197 4.120 0.000 0.000 0.273 129 V C 0.849 176.939 176.094 -0.007 0.000 1.045 129 V CA -0.410 61.885 62.300 -0.010 0.000 0.976 129 V CB 0.963 32.778 31.823 -0.013 0.000 0.993 129 V HN 0.360 nan 8.190 nan 0.000 0.475 130 S N 4.726 120.424 115.700 -0.004 0.000 2.617 130 S HA 0.152 4.622 4.470 0.000 0.000 0.259 130 S C 0.908 175.507 174.600 -0.003 0.000 1.301 130 S CA -0.355 57.843 58.200 -0.002 0.000 0.984 130 S CB 0.864 64.064 63.200 -0.000 0.000 0.954 130 S HN 0.646 nan 8.310 nan 0.000 0.572 131 Q N 0.853 120.652 119.800 -0.002 0.000 2.124 131 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 131 Q C 2.118 178.117 176.000 -0.001 0.000 0.977 131 Q CA 1.777 57.578 55.803 -0.002 0.000 0.850 131 Q CB -0.315 28.422 28.738 -0.002 0.000 0.901 131 Q HN 0.955 nan 8.270 nan 0.000 0.429 132 E N 0.093 120.294 120.200 0.001 0.000 2.318 132 E HA -0.090 4.260 4.350 0.000 0.000 0.193 132 E C 1.964 178.566 176.600 0.003 0.000 0.998 132 E CA 0.231 56.632 56.400 0.003 0.000 0.859 132 E CB -0.340 29.364 29.700 0.005 0.000 0.812 132 E HN 0.186 nan 8.360 nan 0.000 0.492 133 L N 1.225 122.449 121.223 0.001 0.000 2.095 133 L HA -0.045 4.295 4.340 0.000 0.000 0.204 133 L C 2.650 179.519 176.870 -0.002 0.000 1.080 133 L CA 1.742 56.582 54.840 -0.001 0.000 0.759 133 L CB -0.503 41.555 42.059 -0.002 0.000 0.914 133 L HN 0.042 nan 8.230 nan 0.000 0.439 134 Q N -0.671 119.127 119.800 -0.003 0.000 2.084 134 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 134 Q C 2.137 178.133 176.000 -0.006 0.000 0.978 134 Q CA 1.900 57.702 55.803 -0.003 0.000 0.844 134 Q CB -0.208 28.528 28.738 -0.004 0.000 0.898 134 Q HN 0.645 nan 8.270 nan 0.000 0.426 135 A N 0.215 123.031 122.820 -0.005 0.000 1.969 135 A HA -0.168 4.152 4.320 0.000 0.000 0.218 135 A C 2.003 179.586 177.584 -0.002 0.000 1.169 135 A CA 1.436 53.469 52.037 -0.007 0.000 0.635 135 A CB -0.431 18.566 19.000 -0.005 0.000 0.810 135 A HN 0.306 nan 8.150 nan 0.000 0.445 136 R N -0.556 119.946 120.500 0.003 0.000 2.075 136 R HA -0.056 4.284 4.340 0.000 0.000 0.232 136 R C 1.835 178.136 176.300 0.001 0.000 1.126 136 R CA 1.688 57.794 56.100 0.009 0.000 0.963 136 R CB -0.406 29.896 30.300 0.003 0.000 0.858 136 R HN 0.291 nan 8.270 nan 0.000 0.435 137 V N 0.321 120.233 119.914 -0.004 0.000 2.379 137 V HA -0.141 3.979 4.120 0.000 0.000 0.245 137 V C 2.391 178.479 176.094 -0.010 0.000 1.044 137 V CA 1.896 64.196 62.300 0.001 0.000 1.036 137 V CB -0.568 31.262 31.823 0.011 0.000 0.664 137 V HN 0.349 nan 8.190 nan 0.000 0.453 138 R N 0.288 120.775 120.500 -0.022 0.000 2.103 138 R HA -0.223 4.117 4.340 0.000 0.000 0.242 138 R C 2.048 178.308 176.300 -0.066 0.000 1.142 138 R CA 2.198 58.267 56.100 -0.051 0.000 0.960 138 R CB -0.390 29.882 30.300 -0.048 0.000 0.858 138 R HN 0.510 nan 8.270 nan 0.000 0.439 139 D N 0.460 120.842 120.400 -0.030 0.000 2.104 139 D HA -0.192 4.448 4.640 0.000 0.000 0.194 139 D C 1.864 178.158 176.300 -0.010 0.000 0.994 139 D CA 0.980 54.973 54.000 -0.012 0.000 0.830 139 D CB -0.245 40.575 40.800 0.034 0.000 0.959 139 D HN 0.148 nan 8.370 nan 0.000 0.452 140 L N 0.829 122.059 121.223 0.011 0.000 1.989 140 L HA -0.185 4.155 4.340 0.000 0.000 0.211 140 L C 2.687 179.505 176.870 -0.086 0.000 1.071 140 L CA 2.131 56.996 54.840 0.042 0.000 0.749 140 L CB -1.203 40.893 42.059 0.062 0.000 0.890 140 L HN 0.202 nan 8.230 nan 0.000 0.431 141 T N -4.783 109.646 114.554 -0.210 0.000 2.821 141 T HA -0.151 4.199 4.350 0.000 0.000 0.267 141 T C 1.631 175.882 174.700 -0.749 0.000 1.046 141 T CA 1.134 62.847 62.100 -0.645 0.000 1.139 141 T CB -0.536 68.153 68.868 -0.299 0.000 0.871 141 T HN 0.206 nan 8.240 nan 0.000 0.454 142 D N 1.834 122.021 120.400 -0.356 0.000 2.309 142 D HA -0.066 4.574 4.640 0.000 0.000 0.212 142 D C 2.417 178.587 176.300 -0.217 0.000 0.968 142 D CA 1.310 55.157 54.000 -0.254 0.000 0.882 142 D CB -0.351 40.362 40.800 -0.144 0.000 0.918 142 D HN 0.677 nan 8.370 nan 0.000 0.503 143 S N 0.048 115.623 115.700 -0.209 0.000 2.428 143 S HA -0.131 4.339 4.470 0.000 0.000 0.230 143 S C 1.359 175.985 174.600 0.043 0.000 1.014 143 S CA 0.397 58.576 58.200 -0.035 0.000 0.957 143 S CB -0.505 62.745 63.200 0.083 0.000 0.784 143 S HN 0.358 nan 8.310 nan 0.000 0.499 144 F N -0.453 119.523 119.950 0.042 0.000 2.698 144 F HA 0.818 5.345 4.527 0.000 0.000 0.304 144 F C 0.643 176.473 175.800 0.049 0.000 1.108 144 F CA -0.644 57.382 58.000 0.044 0.000 1.263 144 F CB 0.308 39.337 39.000 0.048 0.000 1.013 144 F HN 0.390 nan 8.300 nan 0.000 0.532 145 G N -0.097 108.640 108.800 -0.104 0.000 2.441 145 G HA2 0.329 4.289 3.960 0.000 0.000 0.222 145 G HA3 0.329 4.289 3.960 0.000 0.000 0.222 145 G C -1.439 173.398 174.900 -0.105 0.000 1.254 145 G CA -0.384 44.699 45.100 -0.028 0.000 0.959 145 G HN 0.166 nan 8.290 nan 0.000 0.474 146 S N -0.633 115.042 115.700 -0.042 0.000 2.690 146 S HA 0.832 5.302 4.470 0.000 0.000 0.291 146 S C -0.432 174.100 174.600 -0.114 0.000 1.138 146 S CA -0.252 57.882 58.200 -0.111 0.000 1.013 146 S CB 1.686 64.817 63.200 -0.115 0.000 1.053 146 S HN 0.764 nan 8.310 nan 0.000 0.539 147 T N 1.983 116.384 114.554 -0.255 0.000 2.861 147 T HA 0.593 4.943 4.350 0.000 0.000 0.287 147 T C -1.237 173.249 174.700 -0.357 0.000 1.003 147 T CA -0.270 61.723 62.100 -0.179 0.000 0.977 147 T CB 0.383 69.157 68.868 -0.156 0.000 0.996 147 T HN 0.355 nan 8.240 nan 0.000 0.448 148 F N 1.567 121.466 119.950 -0.084 0.000 2.482 148 F HA 0.366 4.893 4.527 -0.000 0.000 0.331 148 F C 0.434 176.155 175.800 -0.132 0.000 1.115 148 F CA -1.135 56.810 58.000 -0.092 0.000 0.955 148 F CB 1.371 40.324 39.000 -0.078 0.000 1.136 148 F HN 0.422 nan 8.300 nan 0.000 0.452 149 D N 4.089 124.530 120.400 0.069 0.000 2.402 149 D HA 0.346 4.986 4.640 0.000 0.000 0.235 149 D C -0.850 175.489 176.300 0.065 0.000 1.226 149 D CA 0.253 54.282 54.000 0.049 0.000 0.918 149 D CB 0.111 40.928 40.800 0.030 0.000 1.043 149 D HN 0.273 nan 8.370 nan 0.000 0.506 150 I N 2.356 122.960 120.570 0.056 0.000 2.433 150 I HA 0.209 4.379 4.170 0.000 0.000 0.292 150 I C 0.440 176.679 176.117 0.204 0.000 1.001 150 I CA -0.585 60.756 61.300 0.067 0.000 1.119 150 I CB 2.038 39.926 38.000 -0.187 0.000 1.289 150 I HN 0.156 nan 8.210 nan 0.000 0.438 151 S N 3.816 119.605 115.700 0.148 0.000 2.568 151 S HA 0.014 4.484 4.470 0.000 0.000 0.282 151 S C 1.263 175.981 174.600 0.197 0.000 1.338 151 S CA -0.348 57.926 58.200 0.123 0.000 1.045 151 S CB 0.703 63.949 63.200 0.077 0.000 0.873 151 S HN 0.713 nan 8.310 nan 0.000 0.516 152 E N 1.789 122.011 120.200 0.037 0.000 2.204 152 E HA -0.191 4.159 4.350 0.000 0.000 0.195 152 E C 1.846 178.487 176.600 0.067 0.000 0.990 152 E CA 1.022 57.369 56.400 -0.088 0.000 0.821 152 E CB -0.040 29.512 29.700 -0.246 0.000 0.750 152 E HN 0.696 nan 8.360 nan 0.000 0.477 153 K N -0.020 120.421 120.400 0.067 0.000 2.360 153 K HA -0.135 4.185 4.320 0.000 0.000 0.201 153 K C 0.797 177.466 176.600 0.115 0.000 1.046 153 K CA 1.511 57.840 56.287 0.070 0.000 0.945 153 K CB 0.172 32.699 32.500 0.045 0.000 0.750 153 K HN -0.035 nan 8.250 nan 0.000 0.464 154 D N -0.292 120.212 120.400 0.174 0.000 2.369 154 D HA 0.064 4.704 4.640 0.000 0.000 0.211 154 D C 0.900 177.332 176.300 0.221 0.000 1.077 154 D CA 0.020 54.120 54.000 0.167 0.000 0.842 154 D CB 0.030 40.910 40.800 0.133 0.000 0.947 154 D HN 0.101 nan 8.370 nan 0.000 0.509 155 F N 1.626 121.598 119.950 0.037 0.000 2.216 155 F HA -0.118 4.409 4.527 -0.000 0.000 0.300 155 F C 1.952 177.808 175.800 0.093 0.000 1.085 155 F CA 0.984 59.016 58.000 0.054 0.000 1.326 155 F CB 0.044 39.051 39.000 0.011 0.000 1.027 155 F HN -0.125 nan 8.300 nan 0.000 0.497 156 D N -0.831 119.696 120.400 0.213 0.000 2.097 156 D HA -0.126 4.514 4.640 0.000 0.000 0.197 156 D C 2.309 178.660 176.300 0.085 0.000 0.984 156 D CA 1.825 55.900 54.000 0.126 0.000 0.826 156 D CB -0.705 40.149 40.800 0.090 0.000 0.973 156 D HN 0.159 nan 8.370 nan 0.000 0.460 157 T N 0.341 114.943 114.554 0.079 0.000 2.746 157 T HA -0.156 4.194 4.350 0.000 0.000 0.267 157 T C 1.776 176.483 174.700 0.012 0.000 1.039 157 T CA 0.660 62.784 62.100 0.039 0.000 1.142 157 T CB -0.491 68.400 68.868 0.039 0.000 0.866 157 T HN 0.122 nan 8.240 nan 0.000 0.444 158 F N 1.922 121.798 119.950 -0.124 0.000 2.171 158 F HA -0.148 4.379 4.527 -0.000 0.000 0.300 158 F C 2.493 178.179 175.800 -0.190 0.000 1.090 158 F CA 1.204 59.074 58.000 -0.217 0.000 1.293 158 F CB -0.641 38.135 39.000 -0.373 0.000 1.013 158 F HN 0.058 nan 8.300 nan 0.000 0.486 159 T N 0.229 114.827 114.554 0.074 0.000 2.737 159 T HA -0.258 4.092 4.350 0.000 0.000 0.269 159 T C 2.086 176.746 174.700 -0.067 0.000 1.040 159 T CA 1.479 63.594 62.100 0.026 0.000 1.142 159 T CB -0.675 68.234 68.868 0.068 0.000 0.861 159 T HN 0.390 nan 8.240 nan 0.000 0.456 160 A N 0.639 123.422 122.820 -0.061 0.000 1.903 160 A HA 0.232 4.552 4.320 0.000 0.000 0.213 160 A C 2.248 179.761 177.584 -0.119 0.000 1.185 160 A CA 0.661 52.676 52.037 -0.037 0.000 0.628 160 A CB -0.554 18.456 19.000 0.018 0.000 0.830 160 A HN 0.449 nan 8.150 nan 0.000 0.446 161 L N -1.387 119.701 121.223 -0.226 0.000 2.217 161 L HA -0.067 4.273 4.340 0.000 0.000 0.211 161 L C 2.567 179.169 176.870 -0.446 0.000 1.107 161 L CA 1.101 55.753 54.840 -0.315 0.000 0.783 161 L CB -0.176 41.654 42.059 -0.381 0.000 0.919 161 L HN 0.493 nan 8.230 nan 0.000 0.442 162 A N -1.307 121.166 122.820 -0.578 0.000 2.009 162 A HA 0.297 4.617 4.320 0.000 0.000 0.197 162 A C 2.099 179.487 177.584 -0.326 0.000 1.471 162 A CA 0.616 52.294 52.037 -0.597 0.000 0.973 162 A CB -0.482 17.812 19.000 -1.175 0.000 1.020 162 A HN 0.271 nan 8.150 nan 0.000 0.476 163 G N -0.478 108.178 108.800 -0.239 0.000 2.408 163 G HA2 0.057 4.017 3.960 0.000 0.000 0.213 163 G HA3 0.057 4.017 3.960 0.000 0.000 0.213 163 G C 1.658 176.452 174.900 -0.176 0.000 1.177 163 G CA 1.450 46.477 45.100 -0.120 0.000 0.802 163 G HN 0.408 nan 8.290 nan 0.000 0.533 164 S N 0.883 116.443 115.700 -0.234 0.000 2.406 164 S HA -0.057 4.413 4.470 0.000 0.000 0.224 164 S C 2.726 176.875 174.600 -0.752 0.000 1.030 164 S CA 1.224 59.186 58.200 -0.396 0.000 0.958 164 S CB -0.135 62.906 63.200 -0.266 0.000 0.811 164 S HN 0.583 nan 8.310 nan 0.000 0.489 165 S N 2.471 117.840 115.700 -0.552 0.000 2.402 165 S HA -0.050 4.420 4.470 0.000 0.000 0.233 165 S C -0.909 173.419 174.600 -0.454 0.000 1.030 165 S CA 1.083 58.987 58.200 -0.493 0.000 1.003 165 S CB -1.871 61.186 63.200 -0.238 0.000 0.813 165 S HN 0.303 nan 8.310 nan 0.000 0.477 166 P HA -0.100 nan 4.420 nan 0.000 0.216 166 P C 1.808 178.829 177.300 -0.465 0.000 1.154 166 P CA 1.970 64.794 63.100 -0.460 0.000 0.865 166 P CB -0.365 31.183 31.700 -0.253 0.000 0.789 167 A N -1.647 121.013 122.820 -0.266 0.000 1.933 167 A HA -0.226 4.094 4.320 0.000 0.000 0.218 167 A C 1.880 179.499 177.584 0.058 0.000 1.175 167 A CA 1.571 53.585 52.037 -0.039 0.000 0.628 167 A CB -1.783 17.150 19.000 -0.112 0.000 0.814 167 A HN 0.150 nan 8.150 nan 0.000 0.444 168 Y N -0.446 119.834 120.300 -0.035 0.000 2.263 168 Y HA 0.026 4.576 4.550 -0.000 0.000 0.292 168 Y C 2.124 178.014 175.900 -0.017 0.000 1.130 168 Y CA 0.087 58.173 58.100 -0.023 0.000 1.179 168 Y CB -0.998 37.424 38.460 -0.063 0.000 0.998 168 Y HN 0.212 nan 8.280 nan 0.000 0.532 169 I N -1.166 119.399 120.570 -0.007 0.000 2.226 169 I HA -0.337 3.833 4.170 0.000 0.000 0.245 169 I C 1.971 178.110 176.117 0.037 0.000 1.100 169 I CA 1.404 62.663 61.300 -0.068 0.000 1.374 169 I CB -0.511 37.312 38.000 -0.294 0.000 1.057 169 I HN 0.076 nan 8.210 nan 0.000 0.413 170 Y N -0.075 120.279 120.300 0.091 0.000 2.145 170 Y HA -0.241 4.309 4.550 0.000 0.000 0.286 170 Y C 2.319 178.276 175.900 0.096 0.000 1.145 170 Y CA 0.957 59.102 58.100 0.075 0.000 1.148 170 Y CB -1.000 37.480 38.460 0.033 0.000 0.981 170 Y HN 0.075 nan 8.280 nan 0.000 0.507 171 L N -0.867 120.519 121.223 0.271 0.000 2.079 171 L HA -0.245 4.095 4.340 0.000 0.000 0.210 171 L C 2.243 179.228 176.870 0.192 0.000 1.081 171 L CA 1.601 56.563 54.840 0.202 0.000 0.752 171 L CB -0.898 41.279 42.059 0.196 0.000 0.896 171 L HN 0.226 nan 8.230 nan 0.000 0.433 172 F N -0.513 119.476 119.950 0.066 0.000 2.128 172 F HA -0.135 4.392 4.527 -0.000 0.000 0.295 172 F C 2.210 178.030 175.800 0.034 0.000 1.100 172 F CA 1.510 59.530 58.000 0.034 0.000 1.260 172 F CB -0.240 38.768 39.000 0.013 0.000 1.009 172 F HN 0.008 nan 8.300 nan 0.000 0.476 173 I N 0.487 121.118 120.570 0.101 0.000 2.151 173 I HA -0.319 3.851 4.170 0.000 0.000 0.243 173 I C 2.428 178.520 176.117 -0.042 0.000 1.080 173 I CA 1.960 63.263 61.300 0.005 0.000 1.339 173 I CB -0.543 37.545 38.000 0.147 0.000 1.039 173 I HN 0.199 nan 8.210 nan 0.000 0.409 174 E N 1.351 121.566 120.200 0.025 0.000 2.118 174 E HA -0.227 4.123 4.350 0.000 0.000 0.195 174 E C 2.055 178.628 176.600 -0.045 0.000 0.992 174 E CA 1.739 58.141 56.400 0.004 0.000 0.804 174 E CB -0.177 29.546 29.700 0.039 0.000 0.741 174 E HN 0.442 nan 8.360 nan 0.000 0.458 175 A N 0.310 123.085 122.820 -0.075 0.000 1.933 175 A HA -0.105 4.215 4.320 0.000 0.000 0.218 175 A C 2.299 179.785 177.584 -0.163 0.000 1.175 175 A CA 1.369 53.343 52.037 -0.106 0.000 0.628 175 A CB -0.675 18.264 19.000 -0.102 0.000 0.814 175 A HN 0.346 nan 8.150 nan 0.000 0.444 176 L N -0.836 120.232 121.223 -0.259 0.000 2.017 176 L HA -0.182 4.158 4.340 0.000 0.000 0.208 176 L C 3.115 179.908 176.870 -0.128 0.000 1.073 176 L CA 1.113 55.812 54.840 -0.235 0.000 0.745 176 L CB -0.514 41.359 42.059 -0.309 0.000 0.894 176 L HN 0.428 nan 8.230 nan 0.000 0.432 177 A N -0.402 122.359 122.820 -0.098 0.000 1.902 177 A HA -0.184 4.136 4.320 0.000 0.000 0.217 177 A C 2.337 179.891 177.584 -0.049 0.000 1.181 177 A CA 1.393 53.394 52.037 -0.059 0.000 0.623 177 A CB -0.316 18.660 19.000 -0.040 0.000 0.818 177 A HN 0.196 nan 8.150 nan 0.000 0.443 178 K N -0.167 120.204 120.400 -0.049 0.000 2.063 178 K HA -0.117 4.203 4.320 0.000 0.000 0.208 178 K C 2.281 178.858 176.600 -0.039 0.000 1.048 178 K CA 1.308 57.572 56.287 -0.037 0.000 0.928 178 K CB -0.628 31.853 32.500 -0.033 0.000 0.713 178 K HN 0.462 nan 8.250 nan 0.000 0.442 179 A N 1.008 123.797 122.820 -0.052 0.000 1.933 179 A HA -0.100 4.220 4.320 0.000 0.000 0.218 179 A C 2.461 180.021 177.584 -0.039 0.000 1.175 179 A CA 2.094 54.103 52.037 -0.048 0.000 0.628 179 A CB -1.012 17.950 19.000 -0.064 0.000 0.814 179 A HN 0.407 nan 8.150 nan 0.000 0.444 180 G N -0.581 108.193 108.800 -0.043 0.000 2.418 180 G HA2 -0.095 3.865 3.960 0.000 0.000 0.217 180 G HA3 -0.095 3.865 3.960 0.000 0.000 0.217 180 G C 1.493 176.378 174.900 -0.025 0.000 1.158 180 G CA 1.219 46.299 45.100 -0.033 0.000 0.771 180 G HN 0.326 nan 8.290 nan 0.000 0.545 181 V N 0.908 120.807 119.914 -0.025 0.000 2.343 181 V HA -0.170 3.950 4.120 0.000 0.000 0.247 181 V C 2.645 178.729 176.094 -0.017 0.000 1.051 181 V CA 2.217 64.505 62.300 -0.020 0.000 1.036 181 V CB -0.460 31.352 31.823 -0.019 0.000 0.654 181 V HN 0.437 nan 8.190 nan 0.000 0.451 182 K N 0.394 120.783 120.400 -0.019 0.000 2.074 182 K HA -0.196 4.124 4.320 0.000 0.000 0.209 182 K C 1.432 178.023 176.600 -0.014 0.000 1.048 182 K CA 1.774 58.052 56.287 -0.016 0.000 0.926 182 K CB -0.124 32.365 32.500 -0.018 0.000 0.713 182 K HN 0.461 nan 8.250 nan 0.000 0.444 183 N N -0.712 117.978 118.700 -0.016 0.000 2.279 183 N HA 0.065 4.805 4.740 0.000 0.000 0.226 183 N C 0.171 175.674 175.510 -0.012 0.000 1.126 183 N CA 0.822 53.863 53.050 -0.014 0.000 0.846 183 N CB 1.444 39.922 38.487 -0.015 0.000 1.050 183 N HN 0.476 nan 8.380 nan 0.000 0.502 184 G N 0.812 109.604 108.800 -0.012 0.000 2.179 184 G HA2 -0.200 3.760 3.960 0.000 0.000 0.220 184 G HA3 -0.200 3.760 3.960 0.000 0.000 0.220 184 G C -0.049 174.844 174.900 -0.011 0.000 0.990 184 G CA -0.497 44.596 45.100 -0.010 0.000 0.646 184 G HN 0.269 nan 8.290 nan 0.000 0.517 185 I N 2.122 122.684 120.570 -0.013 0.000 2.354 185 I HA 0.335 4.505 4.170 0.000 0.000 0.292 185 I C -2.030 174.079 176.117 -0.014 0.000 0.989 185 I CA -2.503 58.789 61.300 -0.013 0.000 1.188 185 I CB 1.861 39.852 38.000 -0.015 0.000 1.342 185 I HN -0.165 nan 8.210 nan 0.000 0.457 186 P HA -0.007 nan 4.420 nan 0.000 0.267 186 P C 0.354 177.646 177.300 -0.014 0.000 1.200 186 P CA -0.186 62.907 63.100 -0.012 0.000 0.772 186 P CB 0.741 32.435 31.700 -0.010 0.000 0.855 187 K N 3.945 124.336 120.400 -0.014 0.000 2.034 187 K HA -0.247 4.073 4.320 0.000 0.000 0.214 187 K C 1.873 178.464 176.600 -0.016 0.000 1.051 187 K CA 2.452 58.729 56.287 -0.016 0.000 0.931 187 K CB -1.228 31.263 32.500 -0.016 0.000 0.715 187 K HN 0.446 nan 8.250 nan 0.000 0.446 188 A N 0.464 123.275 122.820 -0.014 0.000 1.883 188 A HA -0.204 4.116 4.320 0.000 0.000 0.217 188 A C 2.127 179.705 177.584 -0.011 0.000 1.186 188 A CA 2.256 54.285 52.037 -0.012 0.000 0.624 188 A CB -0.681 18.312 19.000 -0.011 0.000 0.822 188 A HN 0.355 nan 8.150 nan 0.000 0.444 189 K N 0.226 120.620 120.400 -0.010 0.000 2.057 189 K HA 0.032 4.352 4.320 0.000 0.000 0.207 189 K C 1.975 178.568 176.600 -0.011 0.000 1.049 189 K CA 1.738 58.020 56.287 -0.009 0.000 0.931 189 K CB -0.688 31.807 32.500 -0.009 0.000 0.714 189 K HN 0.322 nan 8.250 nan 0.000 0.440 190 A N 0.343 123.154 122.820 -0.015 0.000 1.933 190 A HA -0.086 4.234 4.320 0.000 0.000 0.218 190 A C 2.021 179.593 177.584 -0.020 0.000 1.175 190 A CA 1.293 53.318 52.037 -0.020 0.000 0.628 190 A CB -0.564 18.421 19.000 -0.025 0.000 0.814 190 A HN 0.298 nan 8.150 nan 0.000 0.444 191 L N 0.042 121.256 121.223 -0.016 0.000 2.056 191 L HA -0.127 4.213 4.340 0.000 0.000 0.207 191 L C 2.345 179.214 176.870 -0.002 0.000 1.078 191 L CA 2.285 57.119 54.840 -0.010 0.000 0.749 191 L CB -1.000 41.054 42.059 -0.009 0.000 0.901 191 L HN 0.660 nan 8.230 nan 0.000 0.433 192 E N -0.306 119.892 120.200 -0.004 0.000 2.038 192 E HA -0.247 4.103 4.350 0.000 0.000 0.195 192 E C 2.304 178.904 176.600 0.000 0.000 1.000 192 E CA 1.741 58.142 56.400 0.000 0.000 0.803 192 E CB -0.145 29.554 29.700 -0.002 0.000 0.750 192 E HN 0.512 nan 8.360 nan 0.000 0.448 193 I N 0.911 121.479 120.570 -0.005 0.000 2.163 193 I HA -0.256 3.914 4.170 0.000 0.000 0.243 193 I C 2.749 178.863 176.117 -0.006 0.000 1.085 193 I CA 1.381 62.678 61.300 -0.006 0.000 1.347 193 I CB -0.477 37.517 38.000 -0.010 0.000 1.044 193 I HN 0.207 nan 8.210 nan 0.000 0.408 194 V N -0.956 118.952 119.914 -0.011 0.000 2.488 194 V HA -0.170 3.950 4.120 0.000 0.000 0.246 194 V C 2.288 178.389 176.094 0.010 0.000 1.046 194 V CA 2.243 64.536 62.300 -0.012 0.000 1.053 194 V CB -0.742 31.056 31.823 -0.043 0.000 0.679 194 V HN 0.387 nan 8.190 nan 0.000 0.458 195 T N 0.331 114.897 114.554 0.019 0.000 2.720 195 T HA -0.271 4.079 4.350 0.000 0.000 0.268 195 T C 1.876 176.592 174.700 0.027 0.000 1.037 195 T CA 2.389 64.511 62.100 0.037 0.000 1.144 195 T CB -0.361 68.532 68.868 0.042 0.000 0.864 195 T HN 0.712 nan 8.240 nan 0.000 0.444 196 Q N 0.213 120.023 119.800 0.016 0.000 2.079 196 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 196 Q C 2.246 178.249 176.000 0.005 0.000 0.974 196 Q CA 1.489 57.298 55.803 0.010 0.000 0.840 196 Q CB -0.181 28.561 28.738 0.007 0.000 0.898 196 Q HN 0.470 nan 8.270 nan 0.000 0.430 197 T N 0.317 114.873 114.554 0.003 0.000 2.777 197 T HA -0.101 4.249 4.350 0.000 0.000 0.266 197 T C 1.903 176.601 174.700 -0.003 0.000 1.040 197 T CA 1.279 63.378 62.100 -0.002 0.000 1.141 197 T CB -0.231 68.636 68.868 -0.001 0.000 0.868 197 T HN 0.089 nan 8.240 nan 0.000 0.444 198 V N 1.569 121.491 119.914 0.014 0.000 2.255 198 V HA -0.140 3.980 4.120 0.000 0.000 0.247 198 V C 2.514 178.604 176.094 -0.007 0.000 1.051 198 V CA 1.280 63.593 62.300 0.020 0.000 1.018 198 V CB -0.717 31.139 31.823 0.055 0.000 0.641 198 V HN 0.296 nan 8.190 nan 0.000 0.445 199 L N 0.406 121.630 121.223 0.001 0.000 1.997 199 L HA -0.239 4.101 4.340 0.000 0.000 0.216 199 L C 2.583 179.439 176.870 -0.022 0.000 1.074 199 L CA 2.659 57.496 54.840 -0.005 0.000 0.763 199 L CB -1.552 40.511 42.059 0.006 0.000 0.890 199 L HN 0.350 nan 8.230 nan 0.000 0.434 200 A N -2.125 120.681 122.820 -0.023 0.000 1.898 200 A HA -0.152 4.168 4.320 0.000 0.000 0.216 200 A C 2.448 179.990 177.584 -0.071 0.000 1.181 200 A CA 1.791 53.809 52.037 -0.033 0.000 0.620 200 A CB -0.675 18.312 19.000 -0.021 0.000 0.819 200 A HN 0.468 nan 8.150 nan 0.000 0.442 201 S N 0.065 115.710 115.700 -0.091 0.000 2.356 201 S HA -0.066 4.404 4.470 0.000 0.000 0.223 201 S C 2.327 176.803 174.600 -0.207 0.000 1.032 201 S CA 1.267 59.363 58.200 -0.174 0.000 1.005 201 S CB -0.508 62.606 63.200 -0.144 0.000 0.867 201 S HN 0.795 nan 8.310 nan 0.000 0.449 202 A N 0.853 123.595 122.820 -0.130 0.000 1.933 202 A HA -0.083 4.237 4.320 0.000 0.000 0.218 202 A C 2.282 179.812 177.584 -0.091 0.000 1.175 202 A CA 1.926 53.894 52.037 -0.114 0.000 0.628 202 A CB -0.937 18.018 19.000 -0.075 0.000 0.814 202 A HN 0.469 nan 8.150 nan 0.000 0.444 203 S N -0.383 115.276 115.700 -0.069 0.000 2.368 203 S HA -0.191 4.279 4.470 0.000 0.000 0.224 203 S C 1.960 176.538 174.600 -0.038 0.000 1.029 203 S CA 1.520 59.698 58.200 -0.038 0.000 0.988 203 S CB -0.625 62.562 63.200 -0.021 0.000 0.838 203 S HN 0.754 nan 8.310 nan 0.000 0.462 204 N N -0.025 118.629 118.700 -0.077 0.000 2.069 204 N HA -0.149 4.591 4.740 0.000 0.000 0.191 204 N C 1.853 177.333 175.510 -0.050 0.000 1.031 204 N CA 1.413 54.425 53.050 -0.063 0.000 0.852 204 N CB -0.247 38.152 38.487 -0.147 0.000 1.018 204 N HN 0.308 nan 8.380 nan 0.000 0.423 205 L N 2.151 123.237 121.223 -0.228 0.000 1.989 205 L HA -0.188 4.152 4.340 0.000 0.000 0.211 205 L C 2.229 179.131 176.870 0.054 0.000 1.071 205 L CA 1.815 56.596 54.840 -0.098 0.000 0.749 205 L CB -0.802 41.145 42.059 -0.185 0.000 0.890 205 L HN 0.097 nan 8.230 nan 0.000 0.431 206 K N -1.315 119.091 120.400 0.011 0.000 2.074 206 K HA -0.193 4.127 4.320 0.000 0.000 0.209 206 K C 1.631 178.262 176.600 0.052 0.000 1.048 206 K CA 2.008 58.314 56.287 0.031 0.000 0.926 206 K CB -0.195 32.314 32.500 0.015 0.000 0.713 206 K HN 0.653 nan 8.250 nan 0.000 0.444 207 T N -2.343 112.247 114.554 0.059 0.000 3.107 207 T HA 0.113 4.463 4.350 0.000 0.000 0.249 207 T C 0.764 175.516 174.700 0.086 0.000 1.096 207 T CA -0.363 61.774 62.100 0.062 0.000 1.012 207 T CB 0.477 69.375 68.868 0.050 0.000 0.977 207 T HN -0.034 nan 8.240 nan 0.000 0.527 208 S N 1.068 116.848 115.700 0.134 0.000 2.617 208 S HA 0.462 4.932 4.470 0.000 0.000 0.283 208 S C 1.455 176.116 174.600 0.101 0.000 1.189 208 S CA -0.241 58.052 58.200 0.154 0.000 1.036 208 S CB 1.400 64.805 63.200 0.341 0.000 1.014 208 S HN 0.471 nan 8.310 nan 0.000 0.522 209 S N 2.528 118.256 115.700 0.046 0.000 2.470 209 S HA 0.073 4.543 4.470 0.000 0.000 0.225 209 S C 0.544 175.146 174.600 0.003 0.000 1.006 209 S CA 0.038 58.250 58.200 0.021 0.000 0.934 209 S CB -0.254 62.945 63.200 -0.003 0.000 0.778 209 S HN 0.759 nan 8.310 nan 0.000 0.517 210 Q N 2.842 122.609 119.800 -0.055 0.000 2.361 210 Q HA 0.190 4.530 4.340 0.000 0.000 0.276 210 Q C 0.444 176.468 176.000 0.040 0.000 1.022 210 Q CA 0.204 55.912 55.803 -0.158 0.000 0.898 210 Q CB 0.734 29.064 28.738 -0.681 0.000 1.246 210 Q HN 0.648 nan 8.270 nan 0.000 0.410 211 S N 1.485 117.212 115.700 0.046 0.000 2.632 211 S HA 0.225 4.695 4.470 0.000 0.000 0.267 211 S C -1.854 172.898 174.600 0.255 0.000 1.276 211 S CA -1.252 57.029 58.200 0.135 0.000 0.998 211 S CB 0.917 64.178 63.200 0.102 0.000 0.953 211 S HN 0.285 nan 8.310 nan 0.000 0.547 212 P HA -0.159 nan 4.420 nan 0.000 0.216 212 P C 1.283 178.649 177.300 0.109 0.000 1.153 212 P CA 1.470 64.661 63.100 0.153 0.000 0.858 212 P CB -0.145 31.534 31.700 -0.034 0.000 0.789 213 H N -0.835 118.297 119.070 0.104 0.000 2.457 213 H HA -0.063 4.493 4.556 0.000 0.000 0.294 213 H C 1.466 176.825 175.328 0.053 0.000 1.064 213 H CA 1.219 57.308 56.048 0.068 0.000 1.330 213 H CB -0.462 29.320 29.762 0.034 0.000 1.395 213 H HN 0.145 nan 8.280 nan 0.000 0.541 214 D N 0.280 120.761 120.400 0.134 0.000 2.097 214 D HA -0.133 4.507 4.640 0.000 0.000 0.195 214 D C 2.100 178.374 176.300 -0.043 0.000 0.989 214 D CA 0.714 54.710 54.000 -0.008 0.000 0.827 214 D CB -0.564 40.160 40.800 -0.127 0.000 0.966 214 D HN 0.226 nan 8.370 nan 0.000 0.456 215 F N 1.076 121.039 119.950 0.023 0.000 2.095 215 F HA -0.124 4.403 4.527 0.000 0.000 0.298 215 F C 2.485 178.293 175.800 0.012 0.000 1.104 215 F CA 0.693 58.699 58.000 0.010 0.000 1.232 215 F CB -0.556 38.441 39.000 -0.006 0.000 0.987 215 F HN -0.062 nan 8.300 nan 0.000 0.475 216 I N -0.226 120.466 120.570 0.203 0.000 2.163 216 I HA -0.327 3.843 4.170 0.000 0.000 0.243 216 I C 2.079 178.261 176.117 0.109 0.000 1.085 216 I CA 1.446 62.821 61.300 0.126 0.000 1.347 216 I CB -0.516 37.538 38.000 0.090 0.000 1.044 216 I HN 0.072 nan 8.210 nan 0.000 0.408 217 D N 0.995 121.456 120.400 0.101 0.000 2.123 217 D HA -0.181 4.459 4.640 0.000 0.000 0.196 217 D C 2.249 178.575 176.300 0.044 0.000 0.992 217 D CA 1.690 55.727 54.000 0.062 0.000 0.833 217 D CB -0.203 40.621 40.800 0.040 0.000 0.954 217 D HN 0.379 nan 8.370 nan 0.000 0.455 218 A N 0.324 123.168 122.820 0.040 0.000 1.933 218 A HA -0.121 4.199 4.320 0.000 0.000 0.218 218 A C 2.339 179.957 177.584 0.058 0.000 1.175 218 A CA 0.980 53.037 52.037 0.033 0.000 0.628 218 A CB -0.585 18.424 19.000 0.015 0.000 0.814 218 A HN 0.229 nan 8.150 nan 0.000 0.444 219 I N -0.772 119.848 120.570 0.084 0.000 2.500 219 I HA -0.118 4.052 4.170 0.000 0.000 0.252 219 I C 0.509 176.658 176.117 0.053 0.000 1.142 219 I CA 0.129 61.473 61.300 0.073 0.000 1.451 219 I CB -0.217 37.835 38.000 0.085 0.000 1.093 219 I HN 0.143 nan 8.210 nan 0.000 0.430 220 C N 2.968 122.299 119.300 0.052 0.000 2.773 220 C HA 0.140 4.600 4.460 0.000 0.000 0.442 220 C C 1.065 176.075 174.990 0.032 0.000 1.028 220 C CA -0.628 58.415 59.018 0.042 0.000 1.164 220 C CB -2.281 25.487 27.740 0.047 0.000 1.593 220 C HN 0.288 nan 8.230 nan 0.000 0.557 221 S N 4.567 120.284 115.700 0.028 0.000 2.546 221 S HA 0.095 4.565 4.470 0.000 0.000 0.290 221 S C -2.096 172.516 174.600 0.019 0.000 1.290 221 S CA -0.402 57.811 58.200 0.022 0.000 1.069 221 S CB -0.007 63.205 63.200 0.019 0.000 0.846 221 S HN 0.504 nan 8.310 nan 0.000 0.495 222 P HA 0.226 nan 4.420 nan 0.000 0.267 222 P C 0.907 178.215 177.300 0.012 0.000 1.205 222 P CA 0.529 63.637 63.100 0.014 0.000 0.765 222 P CB 0.180 31.886 31.700 0.011 0.000 0.828 223 G N 1.957 110.765 108.800 0.012 0.000 2.179 223 G HA2 -0.155 3.805 3.960 0.000 0.000 0.257 223 G HA3 -0.155 3.805 3.960 0.000 0.000 0.257 223 G C 0.585 175.492 174.900 0.011 0.000 1.010 223 G CA 0.029 45.136 45.100 0.011 0.000 0.736 223 G HN 0.885 nan 8.290 nan 0.000 0.513 224 G N -1.530 107.278 108.800 0.014 0.000 2.568 224 G HA2 0.645 4.605 3.960 0.000 0.000 0.293 224 G HA3 0.645 4.605 3.960 0.000 0.000 0.293 224 G C 1.235 176.144 174.900 0.014 0.000 1.347 224 G CA 0.865 45.973 45.100 0.014 0.000 1.039 224 G HN 1.022 nan 8.290 nan 0.000 0.523 225 T N -3.433 111.129 114.554 0.014 0.000 2.896 225 T HA -0.068 4.282 4.350 0.000 0.000 0.263 225 T C 2.158 176.868 174.700 0.017 0.000 1.050 225 T CA 2.075 64.183 62.100 0.013 0.000 1.140 225 T CB -0.588 68.286 68.868 0.010 0.000 0.877 225 T HN 0.291 nan 8.240 nan 0.000 0.457 226 T N 2.114 116.680 114.554 0.021 0.000 2.737 226 T HA 0.051 4.401 4.350 0.000 0.000 0.265 226 T C 1.797 176.514 174.700 0.029 0.000 1.038 226 T CA 1.213 63.328 62.100 0.027 0.000 1.144 226 T CB -0.501 68.386 68.868 0.032 0.000 0.866 226 T HN 0.296 nan 8.240 nan 0.000 0.434 227 I N 1.637 122.224 120.570 0.029 0.000 2.286 227 I HA -0.083 4.087 4.170 0.000 0.000 0.248 227 I C 2.452 178.585 176.117 0.026 0.000 1.115 227 I CA 0.867 62.185 61.300 0.030 0.000 1.392 227 I CB -0.664 37.353 38.000 0.028 0.000 1.065 227 I HN 0.188 nan 8.210 nan 0.000 0.418 228 A N 0.180 123.013 122.820 0.021 0.000 1.877 228 A HA -0.104 4.216 4.320 0.000 0.000 0.216 228 A C 2.454 180.049 177.584 0.019 0.000 1.186 228 A CA 1.755 53.803 52.037 0.017 0.000 0.620 228 A CB -1.743 17.265 19.000 0.013 0.000 0.822 228 A HN 0.485 nan 8.150 nan 0.000 0.443 229 G N -0.549 108.263 108.800 0.020 0.000 2.418 229 G HA2 -0.128 3.832 3.960 0.000 0.000 0.217 229 G HA3 -0.128 3.832 3.960 0.000 0.000 0.217 229 G C 1.523 176.440 174.900 0.030 0.000 1.158 229 G CA 1.139 46.252 45.100 0.021 0.000 0.771 229 G HN 0.426 nan 8.290 nan 0.000 0.545 230 L N 0.027 121.271 121.223 0.035 0.000 2.046 230 L HA 0.048 4.388 4.340 0.000 0.000 0.208 230 L C 2.739 179.632 176.870 0.039 0.000 1.077 230 L CA 1.373 56.239 54.840 0.042 0.000 0.747 230 L CB -0.175 41.913 42.059 0.048 0.000 0.896 230 L HN 0.080 nan 8.230 nan 0.000 0.432 231 M N -1.090 118.529 119.600 0.032 0.000 2.229 231 M HA -0.157 4.324 4.480 0.000 0.000 0.264 231 M C 2.169 178.483 176.300 0.024 0.000 1.063 231 M CA 1.212 56.528 55.300 0.027 0.000 1.114 231 M CB -0.985 31.628 32.600 0.022 0.000 1.387 231 M HN 0.277 nan 8.290 nan 0.000 0.420 232 E N 0.709 120.922 120.200 0.022 0.000 2.077 232 E HA -0.116 4.234 4.350 0.000 0.000 0.193 232 E C 2.016 178.631 176.600 0.024 0.000 0.989 232 E CA 1.215 57.627 56.400 0.020 0.000 0.800 232 E CB -0.331 29.379 29.700 0.016 0.000 0.746 232 E HN 0.485 nan 8.360 nan 0.000 0.452 233 L N 0.545 121.788 121.223 0.033 0.000 2.042 233 L HA -0.199 4.141 4.340 0.000 0.000 0.210 233 L C 2.508 179.398 176.870 0.033 0.000 1.076 233 L CA 1.379 56.243 54.840 0.040 0.000 0.749 233 L CB -0.506 41.586 42.059 0.054 0.000 0.893 233 L HN 0.177 nan 8.230 nan 0.000 0.432 234 E N -0.007 120.212 120.200 0.032 0.000 2.038 234 E HA -0.256 4.094 4.350 0.000 0.000 0.195 234 E C 2.166 178.777 176.600 0.019 0.000 1.000 234 E CA 1.119 57.535 56.400 0.027 0.000 0.803 234 E CB -0.320 29.398 29.700 0.029 0.000 0.750 234 E HN 0.349 nan 8.360 nan 0.000 0.448 235 R N 0.437 120.947 120.500 0.017 0.000 2.103 235 R HA -0.122 4.218 4.340 0.000 0.000 0.242 235 R C 2.281 178.587 176.300 0.011 0.000 1.142 235 R CA 1.277 57.384 56.100 0.012 0.000 0.960 235 R CB -0.184 30.123 30.300 0.011 0.000 0.858 235 R HN 0.150 nan 8.270 nan 0.000 0.439 236 L N -1.081 120.150 121.223 0.013 0.000 2.567 236 L HA 0.233 4.573 4.340 0.000 0.000 0.225 236 L C 0.845 177.721 176.870 0.010 0.000 1.119 236 L CA 0.412 55.259 54.840 0.011 0.000 0.871 236 L CB 0.678 42.745 42.059 0.013 0.000 1.036 236 L HN 0.582 nan 8.230 nan 0.000 0.459 237 G N 0.641 109.448 108.800 0.011 0.000 2.203 237 G HA2 -0.277 3.683 3.960 0.000 0.000 0.231 237 G HA3 -0.277 3.683 3.960 0.000 0.000 0.231 237 G C 0.597 175.500 174.900 0.004 0.000 1.058 237 G CA 0.321 45.424 45.100 0.006 0.000 0.781 237 G HN 0.236 nan 8.290 nan 0.000 0.496 238 L N 0.134 121.366 121.223 0.014 0.000 1.997 238 L HA -0.082 4.258 4.340 0.000 0.000 0.216 238 L C 2.819 179.679 176.870 -0.016 0.000 1.074 238 L CA 3.510 58.358 54.840 0.013 0.000 0.763 238 L CB -0.612 41.468 42.059 0.035 0.000 0.890 238 L HN 0.356 nan 8.230 nan 0.000 0.434 239 T N -0.276 114.270 114.554 -0.014 0.000 2.737 239 T HA -0.129 4.221 4.350 0.000 0.000 0.265 239 T C 1.903 176.584 174.700 -0.031 0.000 1.038 239 T CA 1.267 63.351 62.100 -0.025 0.000 1.144 239 T CB -0.579 68.289 68.868 -0.001 0.000 0.866 239 T HN 0.557 nan 8.240 nan 0.000 0.434 240 A N 1.274 124.082 122.820 -0.021 0.000 1.908 240 A HA -0.166 4.154 4.320 0.000 0.000 0.218 240 A C 2.551 180.111 177.584 -0.040 0.000 1.181 240 A CA 2.218 54.240 52.037 -0.025 0.000 0.627 240 A CB -1.330 17.660 19.000 -0.017 0.000 0.818 240 A HN 0.464 nan 8.150 nan 0.000 0.445 241 T N -0.442 114.088 114.554 -0.040 0.000 2.674 241 T HA -0.119 4.231 4.350 0.000 0.000 0.265 241 T C 1.915 176.559 174.700 -0.092 0.000 1.039 241 T CA 1.671 63.738 62.100 -0.056 0.000 1.150 241 T CB -0.438 68.407 68.868 -0.038 0.000 0.864 241 T HN 0.167 nan 8.240 nan 0.000 0.427 242 V N 1.138 120.995 119.914 -0.096 0.000 2.295 242 V HA -0.167 3.953 4.120 0.000 0.000 0.246 242 V C 2.696 178.715 176.094 -0.125 0.000 1.049 242 V CA 2.047 64.266 62.300 -0.134 0.000 1.024 242 V CB -0.832 30.917 31.823 -0.125 0.000 0.648 242 V HN 0.489 nan 8.190 nan 0.000 0.447 243 S N -0.823 114.826 115.700 -0.085 0.000 2.368 243 S HA -0.218 4.252 4.470 0.000 0.000 0.225 243 S C 2.317 176.876 174.600 -0.069 0.000 1.030 243 S CA 2.012 60.171 58.200 -0.067 0.000 0.999 243 S CB -0.368 62.805 63.200 -0.045 0.000 0.844 243 S HN 0.566 nan 8.310 nan 0.000 0.459 244 S N 0.519 116.177 115.700 -0.070 0.000 2.382 244 S HA 0.004 4.474 4.470 0.000 0.000 0.228 244 S C 2.045 176.590 174.600 -0.091 0.000 1.027 244 S CA 1.342 59.502 58.200 -0.066 0.000 0.991 244 S CB -0.673 62.493 63.200 -0.056 0.000 0.823 244 S HN 0.676 nan 8.310 nan 0.000 0.469 245 A N 1.818 124.551 122.820 -0.145 0.000 1.902 245 A HA 0.013 4.333 4.320 0.000 0.000 0.217 245 A C 2.053 179.524 177.584 -0.188 0.000 1.181 245 A CA 1.308 53.209 52.037 -0.227 0.000 0.623 245 A CB -0.633 18.118 19.000 -0.415 0.000 0.818 245 A HN 0.548 nan 8.150 nan 0.000 0.443 246 I N 0.600 121.086 120.570 -0.139 0.000 2.163 246 I HA -0.222 3.948 4.170 0.000 0.000 0.243 246 I C 1.927 178.031 176.117 -0.022 0.000 1.085 246 I CA 1.741 63.016 61.300 -0.043 0.000 1.347 246 I CB -1.547 36.432 38.000 -0.035 0.000 1.044 246 I HN 0.280 nan 8.210 nan 0.000 0.408 247 D N 1.058 121.438 120.400 -0.035 0.000 2.092 247 D HA -0.180 4.460 4.640 0.000 0.000 0.193 247 D C 2.198 178.491 176.300 -0.013 0.000 0.994 247 D CA 1.114 55.102 54.000 -0.020 0.000 0.828 247 D CB -0.176 40.609 40.800 -0.024 0.000 0.963 247 D HN 0.166 nan 8.370 nan 0.000 0.450 248 K N 0.129 120.515 120.400 -0.024 0.000 2.113 248 K HA -0.094 4.226 4.320 0.000 0.000 0.208 248 K C 2.102 178.708 176.600 0.009 0.000 1.047 248 K CA 1.057 57.336 56.287 -0.014 0.000 0.928 248 K CB -0.655 31.828 32.500 -0.030 0.000 0.716 248 K HN 0.220 nan 8.250 nan 0.000 0.446 249 T N 1.663 116.230 114.554 0.021 0.000 2.777 249 T HA -0.029 4.321 4.350 0.000 0.000 0.266 249 T C 2.054 176.781 174.700 0.046 0.000 1.040 249 T CA 0.941 63.080 62.100 0.065 0.000 1.141 249 T CB -0.059 68.888 68.868 0.132 0.000 0.868 249 T HN 0.149 nan 8.240 nan 0.000 0.444 250 I N 1.190 121.779 120.570 0.031 0.000 2.286 250 I HA -0.113 4.057 4.170 0.000 0.000 0.245 250 I C 2.261 178.392 176.117 0.023 0.000 1.104 250 I CA 0.987 62.304 61.300 0.028 0.000 1.397 250 I CB -0.403 37.610 38.000 0.022 0.000 1.072 250 I HN 0.095 nan 8.210 nan 0.000 0.417 251 D N 1.216 121.625 120.400 0.015 0.000 2.133 251 D HA -0.240 4.400 4.640 0.000 0.000 0.195 251 D C 2.043 178.351 176.300 0.014 0.000 0.997 251 D CA 1.421 55.428 54.000 0.012 0.000 0.840 251 D CB -0.191 40.613 40.800 0.006 0.000 0.947 251 D HN 0.111 nan 8.370 nan 0.000 0.452 252 K N 0.910 121.321 120.400 0.018 0.000 2.057 252 K HA -0.009 4.311 4.320 0.000 0.000 0.207 252 K C 1.853 178.462 176.600 0.016 0.000 1.049 252 K CA 1.423 57.721 56.287 0.018 0.000 0.931 252 K CB -0.525 31.989 32.500 0.024 0.000 0.714 252 K HN 0.030 nan 8.250 nan 0.000 0.440 253 A N 0.957 123.790 122.820 0.022 0.000 1.908 253 A HA -0.212 4.108 4.320 0.000 0.000 0.218 253 A C 1.973 179.567 177.584 0.016 0.000 1.181 253 A CA 1.986 54.036 52.037 0.022 0.000 0.627 253 A CB -0.502 18.521 19.000 0.039 0.000 0.818 253 A HN 0.374 nan 8.150 nan 0.000 0.445 254 K N 0.149 120.560 120.400 0.019 0.000 2.032 254 K HA -0.161 4.159 4.320 0.000 0.000 0.209 254 K C 2.440 179.044 176.600 0.008 0.000 1.048 254 K CA 1.847 58.143 56.287 0.014 0.000 0.927 254 K CB -0.273 32.236 32.500 0.015 0.000 0.712 254 K HN 0.662 nan 8.250 nan 0.000 0.441 255 S N 0.737 116.442 115.700 0.007 0.000 2.453 255 S HA -0.022 4.448 4.470 0.000 0.000 0.231 255 S C 1.158 175.760 174.600 0.003 0.000 1.005 255 S CA 0.115 58.319 58.200 0.006 0.000 0.949 255 S CB -0.368 62.836 63.200 0.007 0.000 0.774 255 S HN 0.081 nan 8.310 nan 0.000 0.510 256 L N 0.000 121.221 121.223 -0.003 0.000 2.949 256 L HA 0.000 4.340 4.340 0.000 0.000 0.249 256 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 256 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 256 L HN 0.000 nan 8.230 nan 0.000 0.502