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 1ivh_1_D DATA FIRST_RESID 6 DATA SEQUENCE VDDAINGLSE EQRQLRQTMA KFLQEHLAPK AQEIDRSNEF KNLREFWKQL DATA SEQUENCE GNLGVLGITA PVQYGGSGLG YLEHVLVMEE ISRASGAVGL SYGAHSNLCI DATA SEQUENCE NQLVRNGNEA QKEKYLPKLI SGEYIGALAM SEPNAGSDVV SMKLKAEKKG DATA SEQUENCE NHYILNGNKF WITNGPDADV LIVYAKTDLA AVPASRGITA FIVEKGMPGF DATA SEQUENCE STSKKLDKLG MRGSNTCELI FEDCKIPAAN ILGHENKGVY VLMSGLDLER DATA SEQUENCE LVLAGGPLGL MQAVLDHTIP YLHVREAFGQ KIGHFQLMQG KMADMYTRLM DATA SEQUENCE ACRQYVYNVA KAcDEGHcTA KDCAGVILYS AECATQVALD GIQCFGGNGY DATA SEQUENCE INDFPMGRFL RDAKLYEIGA GTSEVRRLVI GRAFNAD 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.116 176.094 0.037 0.000 1.182 6 V CA 0.000 62.311 62.300 0.019 0.000 1.235 6 V CB 0.000 31.831 31.823 0.013 0.000 1.184 7 D N 4.171 124.597 120.400 0.043 0.000 2.471 7 D HA 0.294 4.935 4.640 0.002 0.000 0.245 7 D C -1.263 175.072 176.300 0.060 0.000 1.116 7 D CA -0.228 53.806 54.000 0.057 0.000 0.853 7 D CB 1.957 42.791 40.800 0.058 0.000 1.123 7 D HN 0.710 nan 8.370 nan 0.000 0.540 8 D N 2.443 122.883 120.400 0.067 0.000 2.338 8 D HA 0.236 4.877 4.640 0.002 0.000 0.255 8 D C -0.054 176.281 176.300 0.058 0.000 1.237 8 D CA -0.313 53.724 54.000 0.062 0.000 0.883 8 D CB 0.907 41.751 40.800 0.074 0.000 1.087 8 D HN 0.308 nan 8.370 nan 0.000 0.485 9 A N 4.815 127.672 122.820 0.062 0.000 3.077 9 A HA 0.132 4.453 4.320 0.002 0.000 0.255 9 A C 1.428 179.050 177.584 0.063 0.000 1.728 9 A CA -0.324 51.759 52.037 0.076 0.000 1.383 9 A CB -0.887 18.157 19.000 0.075 0.000 1.097 9 A HN 0.808 nan 8.150 nan 0.000 0.634 10 I N -0.541 120.058 120.570 0.049 0.000 3.578 10 I HA -0.089 4.082 4.170 0.002 0.000 0.295 10 I C 1.153 177.290 176.117 0.033 0.000 1.280 10 I CA 0.519 61.840 61.300 0.034 0.000 1.347 10 I CB -0.077 37.937 38.000 0.024 0.000 1.051 10 I HN 0.577 nan 8.210 nan 0.000 0.460 11 N N 1.460 120.192 118.700 0.055 0.000 2.520 11 N HA -0.003 4.738 4.740 0.002 0.000 0.185 11 N C 1.060 176.664 175.510 0.156 0.000 1.068 11 N CA 0.821 53.928 53.050 0.095 0.000 0.911 11 N CB 0.002 38.622 38.487 0.222 0.000 0.961 11 N HN 0.424 nan 8.380 nan 0.000 0.446 12 G N 0.149 109.013 108.800 0.106 0.000 2.248 12 G HA2 -0.229 3.732 3.960 0.002 0.000 0.263 12 G HA3 -0.229 3.732 3.960 0.002 0.000 0.263 12 G C -0.524 174.428 174.900 0.086 0.000 1.082 12 G CA -0.449 44.702 45.100 0.085 0.000 0.863 12 G HN 0.076 nan 8.290 nan 0.000 0.495 13 L N 1.374 122.650 121.223 0.088 0.000 2.375 13 L HA 0.679 5.021 4.340 0.002 0.000 0.271 13 L C 1.423 178.314 176.870 0.035 0.000 1.107 13 L CA 0.180 55.055 54.840 0.058 0.000 0.806 13 L CB 1.450 43.548 42.059 0.065 0.000 1.146 13 L HN 0.600 nan 8.230 nan 0.000 0.447 14 S N 1.105 116.816 115.700 0.018 0.000 2.634 14 S HA 0.135 4.606 4.470 0.002 0.000 0.261 14 S C 1.052 175.658 174.600 0.010 0.000 1.271 14 S CA -0.039 58.168 58.200 0.012 0.000 0.985 14 S CB 0.665 63.867 63.200 0.003 0.000 0.968 14 S HN 0.618 nan 8.310 nan 0.000 0.568 15 E N 0.808 121.012 120.200 0.008 0.000 2.085 15 E HA -0.179 4.173 4.350 0.002 0.000 0.194 15 E C 1.634 178.236 176.600 0.002 0.000 0.994 15 E CA 2.061 58.465 56.400 0.007 0.000 0.801 15 E CB -0.566 29.137 29.700 0.005 0.000 0.743 15 E HN 0.788 nan 8.360 nan 0.000 0.453 16 E N 0.438 120.636 120.200 -0.004 0.000 2.038 16 E HA -0.217 4.134 4.350 0.002 0.000 0.195 16 E C 2.269 178.861 176.600 -0.013 0.000 1.000 16 E CA 1.798 58.192 56.400 -0.011 0.000 0.803 16 E CB -0.258 29.432 29.700 -0.016 0.000 0.750 16 E HN 0.402 nan 8.360 nan 0.000 0.448 17 Q N 0.293 120.085 119.800 -0.014 0.000 2.135 17 Q HA -0.161 4.180 4.340 0.002 0.000 0.204 17 Q C 2.227 178.222 176.000 -0.008 0.000 0.981 17 Q CA 1.351 57.142 55.803 -0.021 0.000 0.856 17 Q CB -0.217 28.505 28.738 -0.027 0.000 0.902 17 Q HN 0.204 nan 8.270 nan 0.000 0.425 18 R N 0.267 120.771 120.500 0.006 0.000 2.092 18 R HA -0.153 4.188 4.340 0.002 0.000 0.231 18 R C 2.248 178.555 176.300 0.012 0.000 1.119 18 R CA 1.217 57.328 56.100 0.018 0.000 0.970 18 R CB -0.124 30.190 30.300 0.023 0.000 0.864 18 R HN 0.193 nan 8.270 nan 0.000 0.440 19 Q N 0.789 120.592 119.800 0.004 0.000 2.050 19 Q HA -0.148 4.194 4.340 0.002 0.000 0.202 19 Q C 1.960 177.957 176.000 -0.004 0.000 0.980 19 Q CA 1.280 57.084 55.803 0.001 0.000 0.840 19 Q CB -0.170 28.565 28.738 -0.004 0.000 0.898 19 Q HN 0.194 nan 8.270 nan 0.000 0.424 20 L N 0.498 121.713 121.223 -0.014 0.000 2.012 20 L HA -0.189 4.152 4.340 0.002 0.000 0.210 20 L C 2.304 179.163 176.870 -0.017 0.000 1.073 20 L CA 2.303 57.127 54.840 -0.027 0.000 0.748 20 L CB -0.561 41.475 42.059 -0.038 0.000 0.891 20 L HN 0.207 nan 8.230 nan 0.000 0.431 21 R N -1.258 119.239 120.500 -0.004 0.000 2.120 21 R HA -0.193 4.148 4.340 0.002 0.000 0.234 21 R C 2.238 178.553 176.300 0.024 0.000 1.123 21 R CA 1.424 57.531 56.100 0.011 0.000 0.975 21 R CB -0.266 30.049 30.300 0.026 0.000 0.866 21 R HN 0.391 nan 8.270 nan 0.000 0.446 22 Q N -0.093 119.720 119.800 0.023 0.000 2.046 22 Q HA -0.046 4.295 4.340 0.002 0.000 0.200 22 Q C 1.973 177.997 176.000 0.041 0.000 0.975 22 Q CA 2.483 58.305 55.803 0.031 0.000 0.836 22 Q CB -0.429 28.324 28.738 0.026 0.000 0.896 22 Q HN 0.367 nan 8.270 nan 0.000 0.428 23 T N 0.505 115.078 114.554 0.031 0.000 2.684 23 T HA -0.181 4.170 4.350 0.002 0.000 0.267 23 T C 1.675 176.419 174.700 0.073 0.000 1.036 23 T CA 1.519 63.644 62.100 0.042 0.000 1.148 23 T CB -0.148 68.720 68.868 0.001 0.000 0.863 23 T HN 0.171 nan 8.240 nan 0.000 0.436 24 M N 1.042 120.663 119.600 0.035 0.000 2.086 24 M HA 0.001 4.482 4.480 0.002 0.000 0.261 24 M C 2.869 179.247 176.300 0.130 0.000 1.067 24 M CA 1.611 56.943 55.300 0.053 0.000 1.116 24 M CB -1.531 31.063 32.600 -0.010 0.000 1.348 24 M HN 0.333 nan 8.290 nan 0.000 0.407 25 A N 0.094 122.967 122.820 0.089 0.000 1.883 25 A HA -0.233 4.088 4.320 0.002 0.000 0.217 25 A C 2.327 179.969 177.584 0.097 0.000 1.186 25 A CA 2.223 54.312 52.037 0.085 0.000 0.624 25 A CB -0.745 18.289 19.000 0.056 0.000 0.822 25 A HN 0.516 nan 8.150 nan 0.000 0.444 26 K N -1.612 118.846 120.400 0.097 0.000 2.026 26 K HA -0.175 4.146 4.320 0.002 0.000 0.208 26 K C 1.877 178.541 176.600 0.105 0.000 1.048 26 K CA 1.731 58.067 56.287 0.081 0.000 0.929 26 K CB -0.361 32.184 32.500 0.074 0.000 0.713 26 K HN 0.399 nan 8.250 nan 0.000 0.439 27 F N 1.532 121.511 119.950 0.047 0.000 2.069 27 F HA -0.242 4.288 4.527 0.004 0.000 0.298 27 F C 1.815 177.704 175.800 0.148 0.000 1.113 27 F CA 1.229 59.295 58.000 0.110 0.000 1.214 27 F CB -0.268 38.803 39.000 0.119 0.000 0.978 27 F HN -0.008 nan 8.300 nan 0.000 0.474 28 L N 0.723 122.176 121.223 0.384 0.000 2.127 28 L HA -0.256 4.085 4.340 0.002 0.000 0.211 28 L C 2.472 179.401 176.870 0.097 0.000 1.089 28 L CA 1.900 56.916 54.840 0.293 0.000 0.757 28 L CB -1.786 40.431 42.059 0.263 0.000 0.899 28 L HN 0.440 nan 8.230 nan 0.000 0.434 29 Q N 0.392 120.220 119.800 0.046 0.000 2.096 29 Q HA -0.244 4.097 4.340 0.002 0.000 0.204 29 Q C 1.858 177.817 176.000 -0.067 0.000 0.982 29 Q CA 2.340 58.142 55.803 -0.003 0.000 0.850 29 Q CB 0.190 28.925 28.738 -0.005 0.000 0.901 29 Q HN 0.768 nan 8.270 nan 0.000 0.422 30 E N -2.108 117.986 120.200 -0.176 0.000 2.307 30 E HA -0.080 4.271 4.350 0.002 0.000 0.195 30 E C 1.541 177.949 176.600 -0.319 0.000 0.975 30 E CA 0.391 56.624 56.400 -0.279 0.000 0.878 30 E CB -0.069 29.387 29.700 -0.407 0.000 0.845 30 E HN 0.396 nan 8.360 nan 0.000 0.488 31 H N -0.484 118.469 119.070 -0.194 0.000 2.547 31 H HA 0.206 4.763 4.556 0.002 0.000 0.272 31 H C 1.378 176.712 175.328 0.010 0.000 0.971 31 H CA 0.740 56.706 56.048 -0.138 0.000 1.245 31 H CB 0.933 30.454 29.762 -0.403 0.000 1.440 31 H HN 0.219 nan 8.280 nan 0.000 0.540 32 L N -0.400 120.886 121.223 0.105 0.000 2.663 32 L HA 0.402 4.743 4.340 0.002 0.000 0.218 32 L C 2.312 179.148 176.870 -0.056 0.000 1.043 32 L CA 1.062 55.879 54.840 -0.037 0.000 0.876 32 L CB -0.718 41.306 42.059 -0.058 0.000 1.263 32 L HN 0.010 nan 8.230 nan 0.000 0.486 33 A N 1.077 123.897 122.820 0.000 0.000 1.903 33 A HA -0.150 4.171 4.320 0.002 0.000 0.219 33 A C -0.110 177.470 177.584 -0.006 0.000 1.191 33 A CA 2.473 54.516 52.037 0.011 0.000 0.638 33 A CB -2.123 16.898 19.000 0.035 0.000 0.823 33 A HN 0.463 nan 8.150 nan 0.000 0.451 34 P HA -0.096 nan 4.420 nan 0.000 0.217 34 P C 1.236 178.518 177.300 -0.031 0.000 1.150 34 P CA 1.483 64.572 63.100 -0.018 0.000 0.832 34 P CB 0.009 31.698 31.700 -0.018 0.000 0.787 35 K N -0.601 119.775 120.400 -0.039 0.000 2.228 35 K HA 0.090 4.411 4.320 0.002 0.000 0.202 35 K C 2.021 178.562 176.600 -0.099 0.000 1.051 35 K CA 0.848 57.104 56.287 -0.050 0.000 0.960 35 K CB -0.944 31.540 32.500 -0.027 0.000 0.743 35 K HN -0.085 nan 8.250 nan 0.000 0.458 36 A N 1.175 123.921 122.820 -0.124 0.000 1.929 36 A HA -0.390 3.932 4.320 0.002 0.000 0.221 36 A C 2.157 179.671 177.584 -0.116 0.000 1.211 36 A CA 2.228 54.185 52.037 -0.133 0.000 0.657 36 A CB -0.733 18.222 19.000 -0.075 0.000 0.827 36 A HN 0.468 nan 8.150 nan 0.000 0.462 37 Q N -1.355 118.383 119.800 -0.103 0.000 2.050 37 Q HA -0.246 4.095 4.340 0.002 0.000 0.202 37 Q C 2.150 178.093 176.000 -0.095 0.000 0.980 37 Q CA 1.918 57.652 55.803 -0.115 0.000 0.840 37 Q CB -0.145 28.520 28.738 -0.122 0.000 0.898 37 Q HN 0.707 nan 8.270 nan 0.000 0.424 38 E N 0.725 120.881 120.200 -0.074 0.000 2.051 38 E HA -0.167 4.184 4.350 0.002 0.000 0.192 38 E C 1.811 178.385 176.600 -0.044 0.000 0.991 38 E CA 1.358 57.728 56.400 -0.049 0.000 0.799 38 E CB -0.385 29.300 29.700 -0.025 0.000 0.748 38 E HN 0.451 nan 8.360 nan 0.000 0.449 39 I N 0.629 121.161 120.570 -0.064 0.000 2.151 39 I HA -0.312 3.859 4.170 0.002 0.000 0.243 39 I C 2.237 178.319 176.117 -0.058 0.000 1.080 39 I CA 1.968 63.227 61.300 -0.068 0.000 1.339 39 I CB -0.400 37.480 38.000 -0.201 0.000 1.039 39 I HN 0.262 nan 8.210 nan 0.000 0.409 40 D N 0.574 120.928 120.400 -0.078 0.000 2.084 40 D HA -0.243 4.398 4.640 0.002 0.000 0.196 40 D C 2.369 178.635 176.300 -0.057 0.000 0.985 40 D CA 1.320 55.279 54.000 -0.069 0.000 0.826 40 D CB -0.064 40.681 40.800 -0.093 0.000 0.978 40 D HN 0.089 nan 8.370 nan 0.000 0.456 41 R N 0.099 120.561 120.500 -0.063 0.000 2.083 41 R HA -0.147 4.194 4.340 0.002 0.000 0.237 41 R C 2.178 178.456 176.300 -0.036 0.000 1.137 41 R CA 2.057 58.124 56.100 -0.055 0.000 0.951 41 R CB -0.448 29.816 30.300 -0.060 0.000 0.851 41 R HN 0.322 nan 8.270 nan 0.000 0.434 42 S N -0.010 115.674 115.700 -0.026 0.000 2.489 42 S HA -0.071 4.400 4.470 0.002 0.000 0.228 42 S C 0.709 175.306 174.600 -0.006 0.000 0.995 42 S CA 0.694 58.887 58.200 -0.012 0.000 0.934 42 S CB -0.167 63.033 63.200 -0.000 0.000 0.771 42 S HN 0.629 nan 8.310 nan 0.000 0.522 43 N N 1.410 120.105 118.700 -0.008 0.000 2.754 43 N HA -0.222 4.519 4.740 0.002 0.000 0.248 43 N C -0.571 174.949 175.510 0.016 0.000 1.093 43 N CA 1.276 54.325 53.050 -0.001 0.000 0.699 43 N CB -1.565 36.921 38.487 -0.003 0.000 1.016 43 N HN 0.924 nan 8.380 nan 0.000 0.552 44 E N -0.065 120.154 120.200 0.033 0.000 2.388 44 E HA 0.214 4.566 4.350 0.002 0.000 0.289 44 E C -1.754 174.935 176.600 0.149 0.000 0.944 44 E CA -0.661 55.780 56.400 0.067 0.000 0.792 44 E CB 0.390 30.113 29.700 0.038 0.000 1.239 44 E HN 0.034 nan 8.360 nan 0.000 0.412 45 F N 4.985 124.914 119.950 -0.036 0.000 2.313 45 F HA 0.401 4.929 4.527 0.001 0.000 0.369 45 F C 0.596 176.377 175.800 -0.030 0.000 1.109 45 F CA -0.945 57.032 58.000 -0.038 0.000 1.132 45 F CB 0.727 39.702 39.000 -0.041 0.000 1.291 45 F HN 0.538 nan 8.300 nan 0.000 0.496 46 K N 2.659 123.132 120.400 0.122 0.000 2.439 46 K HA -0.000 4.321 4.320 0.002 0.000 0.197 46 K C 0.709 177.192 176.600 -0.195 0.000 1.041 46 K CA 0.760 57.021 56.287 -0.044 0.000 0.970 46 K CB 0.224 32.735 32.500 0.018 0.000 0.773 46 K HN 0.454 nan 8.250 nan 0.000 0.479 47 N N 0.561 118.982 118.700 -0.465 0.000 2.204 47 N HA 0.014 4.755 4.740 0.002 0.000 0.219 47 N C 1.140 176.244 175.510 -0.678 0.000 1.151 47 N CA 0.015 52.800 53.050 -0.441 0.000 0.867 47 N CB 0.517 38.879 38.487 -0.208 0.000 1.043 47 N HN 0.024 nan 8.380 nan 0.000 0.516 48 L N 1.943 122.532 121.223 -1.056 0.000 2.026 48 L HA -0.283 4.059 4.340 0.002 0.000 0.231 48 L C 2.263 179.016 176.870 -0.196 0.000 1.095 48 L CA 2.015 56.421 54.840 -0.724 0.000 0.810 48 L CB -0.258 41.511 42.059 -0.483 0.000 0.909 48 L HN 0.041 nan 8.230 nan 0.000 0.444 49 R N -0.381 120.019 120.500 -0.167 0.000 2.103 49 R HA -0.233 4.108 4.340 0.002 0.000 0.242 49 R C 2.279 178.633 176.300 0.088 0.000 1.142 49 R CA 1.975 58.061 56.100 -0.023 0.000 0.960 49 R CB -0.829 29.452 30.300 -0.032 0.000 0.858 49 R HN 0.677 nan 8.270 nan 0.000 0.439 50 E N -0.478 119.750 120.200 0.048 0.000 2.072 50 E HA -0.166 4.185 4.350 0.002 0.000 0.191 50 E C 1.785 178.496 176.600 0.186 0.000 0.985 50 E CA 0.757 57.210 56.400 0.088 0.000 0.801 50 E CB -0.164 29.564 29.700 0.048 0.000 0.750 50 E HN 0.170 nan 8.360 nan 0.000 0.452 51 F N 0.362 120.369 119.950 0.096 0.000 2.102 51 F HA -0.182 4.346 4.527 0.002 0.000 0.298 51 F C 1.912 177.919 175.800 0.345 0.000 1.105 51 F CA 1.516 59.676 58.000 0.266 0.000 1.239 51 F CB -0.468 38.784 39.000 0.420 0.000 0.991 51 F HN 0.204 nan 8.300 nan 0.000 0.474 52 W N 0.969 122.289 121.300 0.032 0.000 2.342 52 W HA -0.244 4.417 4.660 0.001 0.000 0.297 52 W C 2.282 178.726 176.519 -0.124 0.000 1.213 52 W CA 1.364 58.665 57.345 -0.072 0.000 1.251 52 W CB -0.264 29.189 29.460 -0.011 0.000 1.136 52 W HN 0.036 nan 8.180 nan 0.000 0.526 53 K N 0.034 120.508 120.400 0.123 0.000 2.211 53 K HA -0.162 4.159 4.320 0.002 0.000 0.203 53 K C 1.871 178.427 176.600 -0.074 0.000 1.050 53 K CA 1.011 57.312 56.287 0.024 0.000 0.945 53 K CB -0.218 32.312 32.500 0.049 0.000 0.732 53 K HN 0.332 nan 8.250 nan 0.000 0.451 54 Q N 0.246 119.976 119.800 -0.118 0.000 2.096 54 Q HA -0.078 4.263 4.340 0.002 0.000 0.197 54 Q C 1.932 177.686 176.000 -0.409 0.000 0.964 54 Q CA 0.698 56.392 55.803 -0.182 0.000 0.838 54 Q CB 0.044 28.758 28.738 -0.040 0.000 0.906 54 Q HN 0.090 nan 8.270 nan 0.000 0.444 55 L N 0.200 121.096 121.223 -0.546 0.000 2.083 55 L HA -0.093 4.248 4.340 0.002 0.000 0.209 55 L C 2.236 178.861 176.870 -0.408 0.000 1.083 55 L CA 2.019 56.483 54.840 -0.626 0.000 0.752 55 L CB -1.149 40.446 42.059 -0.774 0.000 0.899 55 L HN 0.264 nan 8.230 nan 0.000 0.433 56 G N -0.810 107.812 108.800 -0.296 0.000 2.408 56 G HA2 -0.318 3.643 3.960 0.002 0.000 0.217 56 G HA3 -0.318 3.643 3.960 0.002 0.000 0.217 56 G C 1.420 176.226 174.900 -0.157 0.000 1.150 56 G CA 0.746 45.738 45.100 -0.180 0.000 0.776 56 G HN 0.573 nan 8.290 nan 0.000 0.542 57 N N 0.566 119.165 118.700 -0.168 0.000 2.188 57 N HA -0.048 4.693 4.740 0.002 0.000 0.184 57 N C 2.146 177.556 175.510 -0.167 0.000 1.018 57 N CA 0.693 53.662 53.050 -0.135 0.000 0.858 57 N CB -0.263 38.160 38.487 -0.107 0.000 0.989 57 N HN 0.355 nan 8.380 nan 0.000 0.426 58 L N -0.156 120.910 121.223 -0.261 0.000 2.291 58 L HA 0.086 4.427 4.340 0.002 0.000 0.214 58 L C 1.557 178.305 176.870 -0.203 0.000 1.120 58 L CA 0.889 55.563 54.840 -0.276 0.000 0.799 58 L CB -0.365 41.422 42.059 -0.454 0.000 0.925 58 L HN 0.486 nan 8.230 nan 0.000 0.446 59 G N -0.363 108.326 108.800 -0.185 0.000 2.141 59 G HA2 -0.269 3.693 3.960 0.002 0.000 0.242 59 G HA3 -0.269 3.693 3.960 0.002 0.000 0.242 59 G C 0.779 175.596 174.900 -0.138 0.000 0.982 59 G CA 0.416 45.434 45.100 -0.136 0.000 0.662 59 G HN 0.286 nan 8.290 nan 0.000 0.527 60 V N -1.833 117.977 119.914 -0.172 0.000 3.541 60 V HA 0.437 4.559 4.120 0.002 0.000 0.267 60 V C 2.367 178.446 176.094 -0.026 0.000 1.213 60 V CA 1.444 63.668 62.300 -0.127 0.000 1.149 60 V CB -0.269 31.438 31.823 -0.193 0.000 0.822 60 V HN 0.350 nan 8.190 nan 0.000 0.462 61 L N 1.553 122.727 121.223 -0.081 0.000 2.044 61 L HA 0.214 4.555 4.340 0.002 0.000 0.205 61 L C 2.185 179.027 176.870 -0.048 0.000 1.075 61 L CA 1.640 56.439 54.840 -0.068 0.000 0.747 61 L CB -0.644 41.335 42.059 -0.132 0.000 0.903 61 L HN 0.529 nan 8.230 nan 0.000 0.435 62 G N -1.048 107.724 108.800 -0.046 0.000 3.949 62 G HA2 0.131 4.092 3.960 0.002 0.000 0.295 62 G HA3 0.131 4.092 3.960 0.002 0.000 0.295 62 G C 1.037 175.881 174.900 -0.093 0.000 1.286 62 G CA -0.351 44.724 45.100 -0.041 0.000 1.171 62 G HN 0.200 nan 8.290 nan 0.000 0.586 63 I N 0.747 121.212 120.570 -0.176 0.000 2.248 63 I HA -0.200 3.972 4.170 0.002 0.000 0.248 63 I C 2.629 178.640 176.117 -0.176 0.000 1.107 63 I CA 2.050 63.229 61.300 -0.201 0.000 1.373 63 I CB 0.439 38.260 38.000 -0.298 0.000 1.055 63 I HN 0.319 nan 8.210 nan 0.000 0.418 64 T N -1.635 112.810 114.554 -0.181 0.000 3.105 64 T HA 0.506 4.857 4.350 0.002 0.000 0.253 64 T C 0.498 175.150 174.700 -0.081 0.000 1.047 64 T CA 0.042 62.052 62.100 -0.149 0.000 0.944 64 T CB -0.141 68.640 68.868 -0.145 0.000 1.016 64 T HN 0.281 nan 8.240 nan 0.000 0.544 65 A N 2.472 125.267 122.820 -0.040 0.000 2.327 65 A HA 0.682 5.003 4.320 0.002 0.000 0.283 65 A C -2.653 174.963 177.584 0.052 0.000 1.127 65 A CA -2.051 50.004 52.037 0.029 0.000 0.810 65 A CB 0.205 19.235 19.000 0.051 0.000 1.066 65 A HN 0.169 nan 8.150 nan 0.000 0.492 66 P HA 0.038 nan 4.420 nan 0.000 0.264 66 P C 1.018 178.321 177.300 0.005 0.000 1.183 66 P CA -0.020 63.118 63.100 0.064 0.000 0.763 66 P CB 0.438 32.210 31.700 0.120 0.000 0.807 67 V N 2.945 122.826 119.914 -0.056 0.000 2.568 67 V HA -0.280 3.841 4.120 0.002 0.000 0.253 67 V C 2.393 178.406 176.094 -0.135 0.000 1.072 67 V CA 1.811 64.066 62.300 -0.074 0.000 1.084 67 V CB -1.292 30.488 31.823 -0.072 0.000 0.676 67 V HN 0.660 nan 8.190 nan 0.000 0.469 68 Q N 0.053 119.699 119.800 -0.257 0.000 2.112 68 Q HA -0.238 4.104 4.340 0.002 0.000 0.206 68 Q C 1.577 177.281 176.000 -0.493 0.000 0.987 68 Q CA 2.223 57.755 55.803 -0.451 0.000 0.858 68 Q CB -0.120 28.185 28.738 -0.722 0.000 0.905 68 Q HN 0.784 nan 8.270 nan 0.000 0.420 69 Y N -1.129 119.157 120.300 -0.023 0.000 2.537 69 Y HA 0.344 4.895 4.550 0.002 0.000 0.303 69 Y C 1.174 177.058 175.900 -0.026 0.000 1.176 69 Y CA 0.252 58.339 58.100 -0.021 0.000 1.273 69 Y CB 0.428 38.881 38.460 -0.012 0.000 1.110 69 Y HN 0.281 nan 8.280 nan 0.000 0.518 70 G N -0.362 108.452 108.800 0.023 0.000 2.143 70 G HA2 -0.217 3.744 3.960 0.002 0.000 0.249 70 G HA3 -0.217 3.744 3.960 0.002 0.000 0.249 70 G C 0.646 175.552 174.900 0.010 0.000 0.981 70 G CA -0.122 44.982 45.100 0.008 0.000 0.665 70 G HN 0.779 nan 8.290 nan 0.000 0.528 71 G N -0.680 108.137 108.800 0.028 0.000 2.562 71 G HA2 0.538 4.499 3.960 0.002 0.000 0.275 71 G HA3 0.538 4.499 3.960 0.002 0.000 0.275 71 G C 1.038 175.920 174.900 -0.028 0.000 1.196 71 G CA 0.744 45.850 45.100 0.010 0.000 0.908 71 G HN 0.561 nan 8.290 nan 0.000 0.524 72 S N -0.500 115.171 115.700 -0.049 0.000 2.461 72 S HA 0.161 4.633 4.470 0.002 0.000 0.228 72 S C 1.904 176.467 174.600 -0.061 0.000 1.005 72 S CA 0.914 59.077 58.200 -0.062 0.000 0.942 72 S CB -0.062 63.091 63.200 -0.079 0.000 0.776 72 S HN 1.895 nan 8.310 nan 0.000 0.514 73 G N 1.511 110.275 108.800 -0.059 0.000 2.246 73 G HA2 -0.238 3.724 3.960 0.002 0.000 0.273 73 G HA3 -0.238 3.724 3.960 0.002 0.000 0.273 73 G C -0.025 174.828 174.900 -0.078 0.000 1.055 73 G CA 0.363 45.426 45.100 -0.061 0.000 0.851 73 G HN 0.412 nan 8.290 nan 0.000 0.500 74 L N -1.071 120.093 121.223 -0.099 0.000 2.687 74 L HA 0.887 5.228 4.340 0.002 0.000 0.252 74 L C 1.372 178.147 176.870 -0.158 0.000 1.115 74 L CA -0.685 54.091 54.840 -0.106 0.000 0.893 74 L CB 0.769 42.772 42.059 -0.093 0.000 1.670 74 L HN 0.248 nan 8.230 nan 0.000 0.531 75 G N -2.008 106.702 108.800 -0.150 0.000 2.820 75 G HA2 0.326 4.287 3.960 0.002 0.000 0.291 75 G HA3 0.326 4.287 3.960 0.002 0.000 0.291 75 G C -0.327 174.466 174.900 -0.178 0.000 1.323 75 G CA -0.239 44.718 45.100 -0.238 0.000 1.055 75 G HN 0.441 nan 8.290 nan 0.000 0.520 76 Y N -0.594 119.737 120.300 0.052 0.000 2.352 76 Y HA -0.032 4.520 4.550 0.002 0.000 0.292 76 Y C 2.572 178.487 175.900 0.025 0.000 1.136 76 Y CA 0.577 58.718 58.100 0.069 0.000 1.227 76 Y CB -0.343 38.133 38.460 0.026 0.000 0.991 76 Y HN 0.313 nan 8.280 nan 0.000 0.545 77 L N 0.584 121.865 121.223 0.097 0.000 2.046 77 L HA -0.173 4.168 4.340 0.002 0.000 0.208 77 L C 1.873 178.699 176.870 -0.072 0.000 1.077 77 L CA 1.890 56.710 54.840 -0.034 0.000 0.747 77 L CB -0.589 41.433 42.059 -0.062 0.000 0.896 77 L HN 0.062 nan 8.230 nan 0.000 0.432 78 E N -1.596 118.589 120.200 -0.025 0.000 2.150 78 E HA -0.207 4.144 4.350 0.002 0.000 0.193 78 E C 2.066 178.702 176.600 0.061 0.000 0.985 78 E CA 1.208 57.594 56.400 -0.024 0.000 0.814 78 E CB -0.223 29.453 29.700 -0.041 0.000 0.752 78 E HN 0.689 nan 8.360 nan 0.000 0.466 79 H N -0.722 118.355 119.070 0.012 0.000 2.363 79 H HA -0.051 4.506 4.556 0.002 0.000 0.301 79 H C 1.843 177.227 175.328 0.092 0.000 1.074 79 H CA 1.015 57.117 56.048 0.089 0.000 1.354 79 H CB 0.321 30.166 29.762 0.139 0.000 1.397 79 H HN -0.000 nan 8.280 nan 0.000 0.516 80 V N 0.686 120.693 119.914 0.155 0.000 2.407 80 V HA -0.251 3.870 4.120 0.002 0.000 0.248 80 V C 2.378 178.487 176.094 0.026 0.000 1.055 80 V CA 1.251 63.578 62.300 0.045 0.000 1.049 80 V CB -0.465 31.344 31.823 -0.025 0.000 0.662 80 V HN 0.313 nan 8.190 nan 0.000 0.455 81 L N -0.353 120.850 121.223 -0.033 0.000 1.989 81 L HA -0.153 4.188 4.340 0.002 0.000 0.211 81 L C 2.411 179.289 176.870 0.014 0.000 1.071 81 L CA 1.844 56.660 54.840 -0.040 0.000 0.749 81 L CB -0.770 41.243 42.059 -0.077 0.000 0.890 81 L HN 0.158 nan 8.230 nan 0.000 0.431 82 V N -1.159 118.775 119.914 0.033 0.000 2.358 82 V HA -0.313 3.808 4.120 0.002 0.000 0.246 82 V C 2.417 178.484 176.094 -0.045 0.000 1.047 82 V CA 1.717 63.998 62.300 -0.031 0.000 1.035 82 V CB -0.628 31.161 31.823 -0.057 0.000 0.658 82 V HN 0.487 nan 8.190 nan 0.000 0.452 83 M N 0.708 120.388 119.600 0.134 0.000 2.108 83 M HA -0.194 4.287 4.480 0.002 0.000 0.261 83 M C 2.074 178.425 176.300 0.086 0.000 1.066 83 M CA 2.085 57.492 55.300 0.178 0.000 1.107 83 M CB -0.778 31.956 32.600 0.224 0.000 1.356 83 M HN 0.462 nan 8.290 nan 0.000 0.406 84 E N -0.478 119.762 120.200 0.066 0.000 2.051 84 E HA -0.232 4.119 4.350 0.002 0.000 0.192 84 E C 1.728 178.357 176.600 0.048 0.000 0.991 84 E CA 1.542 57.977 56.400 0.057 0.000 0.799 84 E CB -0.127 29.623 29.700 0.082 0.000 0.748 84 E HN 0.533 nan 8.360 nan 0.000 0.449 85 E N 0.434 120.654 120.200 0.034 0.000 2.153 85 E HA -0.145 4.207 4.350 0.002 0.000 0.194 85 E C 2.218 178.842 176.600 0.040 0.000 0.988 85 E CA 0.759 57.179 56.400 0.033 0.000 0.811 85 E CB -0.130 29.584 29.700 0.022 0.000 0.746 85 E HN 0.491 nan 8.360 nan 0.000 0.466 86 I N 0.698 121.273 120.570 0.009 0.000 2.406 86 I HA -0.170 4.001 4.170 0.002 0.000 0.249 86 I C 2.127 178.296 176.117 0.087 0.000 1.122 86 I CA 0.636 61.959 61.300 0.038 0.000 1.431 86 I CB -0.132 37.834 38.000 -0.056 0.000 1.087 86 I HN -0.064 nan 8.210 nan 0.000 0.424 87 S N 0.413 116.171 115.700 0.097 0.000 2.423 87 S HA -0.148 4.323 4.470 0.002 0.000 0.231 87 S C 2.034 176.700 174.600 0.109 0.000 1.014 87 S CA 0.955 59.231 58.200 0.128 0.000 0.965 87 S CB -0.301 62.980 63.200 0.135 0.000 0.785 87 S HN 0.371 nan 8.310 nan 0.000 0.495 88 R N 1.210 121.757 120.500 0.077 0.000 2.075 88 R HA -0.011 4.330 4.340 0.002 0.000 0.232 88 R C 2.322 178.684 176.300 0.104 0.000 1.126 88 R CA 1.249 57.384 56.100 0.060 0.000 0.963 88 R CB -0.374 29.948 30.300 0.038 0.000 0.858 88 R HN 0.389 nan 8.270 nan 0.000 0.435 89 A N -0.542 122.337 122.820 0.098 0.000 1.897 89 A HA 0.034 4.355 4.320 0.002 0.000 0.215 89 A C 0.855 178.487 177.584 0.080 0.000 1.181 89 A CA 1.155 53.248 52.037 0.094 0.000 0.620 89 A CB 0.061 19.113 19.000 0.087 0.000 0.821 89 A HN 0.285 nan 8.150 nan 0.000 0.443 90 S N -3.055 112.687 115.700 0.070 0.000 2.605 90 S HA 0.469 4.940 4.470 0.002 0.000 0.279 90 S C 0.740 175.390 174.600 0.083 0.000 1.166 90 S CA 0.015 58.237 58.200 0.037 0.000 0.975 90 S CB 1.067 64.206 63.200 -0.101 0.000 1.111 90 S HN 0.593 nan 8.310 nan 0.000 0.465 91 G N 2.933 111.803 108.800 0.117 0.000 2.418 91 G HA2 -0.012 3.950 3.960 0.002 0.000 0.217 91 G HA3 -0.012 3.950 3.960 0.002 0.000 0.217 91 G C 1.593 176.568 174.900 0.125 0.000 1.158 91 G CA 1.075 46.267 45.100 0.153 0.000 0.771 91 G HN 0.990 nan 8.290 nan 0.000 0.545 92 A N 0.314 123.170 122.820 0.061 0.000 1.865 92 A HA -0.017 4.304 4.320 0.002 0.000 0.217 92 A C 2.589 180.241 177.584 0.114 0.000 1.191 92 A CA 2.149 54.218 52.037 0.052 0.000 0.623 92 A CB -0.817 18.177 19.000 -0.010 0.000 0.826 92 A HN 0.318 nan 8.150 nan 0.000 0.444 93 V N -0.063 119.896 119.914 0.075 0.000 2.515 93 V HA -0.131 3.990 4.120 0.002 0.000 0.250 93 V C 2.728 179.039 176.094 0.362 0.000 1.058 93 V CA 1.695 64.124 62.300 0.215 0.000 1.064 93 V CB -1.455 30.380 31.823 0.021 0.000 0.675 93 V HN 0.631 nan 8.190 nan 0.000 0.461 94 G N 0.034 108.994 108.800 0.267 0.000 2.402 94 G HA2 -0.227 3.734 3.960 0.002 0.000 0.216 94 G HA3 -0.227 3.734 3.960 0.002 0.000 0.216 94 G C 1.546 176.682 174.900 0.394 0.000 1.162 94 G CA 1.049 46.338 45.100 0.314 0.000 0.777 94 G HN 0.425 nan 8.290 nan 0.000 0.539 95 L N 1.302 122.720 121.223 0.326 0.000 1.994 95 L HA -0.016 4.326 4.340 0.002 0.000 0.208 95 L C 2.952 180.020 176.870 0.330 0.000 1.071 95 L CA 2.430 57.445 54.840 0.291 0.000 0.745 95 L CB -0.881 41.277 42.059 0.166 0.000 0.892 95 L HN 0.181 nan 8.230 nan 0.000 0.431 96 S N -1.388 114.535 115.700 0.372 0.000 2.374 96 S HA -0.289 4.182 4.470 0.002 0.000 0.227 96 S C 1.893 176.896 174.600 0.672 0.000 1.037 96 S CA 1.771 60.246 58.200 0.458 0.000 1.024 96 S CB -0.776 62.697 63.200 0.455 0.000 0.861 96 S HN 0.673 nan 8.310 nan 0.000 0.456 97 Y N 2.255 122.901 120.300 0.576 0.000 2.224 97 Y HA -0.049 4.502 4.550 0.002 0.000 0.289 97 Y C 2.286 178.397 175.900 0.352 0.000 1.146 97 Y CA 1.231 59.569 58.100 0.395 0.000 1.182 97 Y CB -0.882 37.673 38.460 0.157 0.000 0.983 97 Y HN 0.198 nan 8.280 nan 0.000 0.524 98 G N -0.013 108.970 108.800 0.305 0.000 2.404 98 G HA2 -0.246 3.715 3.960 0.002 0.000 0.215 98 G HA3 -0.246 3.715 3.960 0.002 0.000 0.215 98 G C 1.827 176.798 174.900 0.118 0.000 1.174 98 G CA 0.917 46.106 45.100 0.149 0.000 0.780 98 G HN 0.594 nan 8.290 nan 0.000 0.537 99 A N 0.377 123.317 122.820 0.200 0.000 1.902 99 A HA -0.106 4.215 4.320 0.002 0.000 0.217 99 A C 2.032 179.722 177.584 0.178 0.000 1.181 99 A CA 2.136 54.279 52.037 0.177 0.000 0.623 99 A CB -0.825 18.293 19.000 0.196 0.000 0.818 99 A HN 0.602 nan 8.150 nan 0.000 0.443 100 H N 0.629 119.798 119.070 0.165 0.000 2.253 100 H HA -0.121 4.436 4.556 0.003 0.000 0.299 100 H C 2.550 177.902 175.328 0.041 0.000 1.064 100 H CA 2.819 58.974 56.048 0.177 0.000 1.264 100 H CB -0.088 29.928 29.762 0.423 0.000 1.371 100 H HN 0.531 nan 8.280 nan 0.000 0.493 101 S N -0.948 114.832 115.700 0.134 0.000 2.423 101 S HA -0.149 4.322 4.470 0.002 0.000 0.231 101 S C 1.884 176.568 174.600 0.140 0.000 1.014 101 S CA 1.488 59.700 58.200 0.019 0.000 0.965 101 S CB -0.206 62.760 63.200 -0.389 0.000 0.785 101 S HN 0.611 nan 8.310 nan 0.000 0.495 102 N N 0.689 119.457 118.700 0.114 0.000 2.684 102 N HA 0.290 5.032 4.740 0.002 0.000 0.220 102 N C 1.612 177.161 175.510 0.065 0.000 1.037 102 N CA 0.453 53.576 53.050 0.121 0.000 0.975 102 N CB -0.451 38.039 38.487 0.005 0.000 1.426 102 N HN 0.239 nan 8.380 nan 0.000 0.450 103 L N 0.221 121.474 121.223 0.051 0.000 2.013 103 L HA -0.219 4.122 4.340 0.002 0.000 0.212 103 L C 2.377 179.265 176.870 0.029 0.000 1.073 103 L CA 1.420 56.291 54.840 0.051 0.000 0.753 103 L CB -0.589 41.512 42.059 0.071 0.000 0.890 103 L HN 0.466 nan 8.230 nan 0.000 0.432 104 C N -0.077 119.221 119.300 -0.003 0.000 3.529 104 C HA 0.042 4.504 4.460 0.002 0.000 0.288 104 C C 2.699 177.647 174.990 -0.070 0.000 1.353 104 C CA -0.063 58.917 59.018 -0.062 0.000 1.705 104 C CB -0.582 27.084 27.740 -0.124 0.000 2.156 104 C HN 0.365 nan 8.230 nan 0.000 0.555 105 I N 1.871 122.387 120.570 -0.091 0.000 2.113 105 I HA -0.273 3.898 4.170 0.002 0.000 0.242 105 I C 2.554 178.668 176.117 -0.005 0.000 1.064 105 I CA 2.308 63.575 61.300 -0.056 0.000 1.320 105 I CB -0.968 37.009 38.000 -0.038 0.000 1.028 105 I HN 0.610 nan 8.210 nan 0.000 0.406 106 N N 0.629 119.357 118.700 0.047 0.000 2.166 106 N HA -0.262 4.479 4.740 0.002 0.000 0.186 106 N C 1.961 177.508 175.510 0.060 0.000 1.019 106 N CA 1.541 54.645 53.050 0.090 0.000 0.856 106 N CB 0.045 38.641 38.487 0.181 0.000 0.993 106 N HN 0.325 nan 8.380 nan 0.000 0.426 107 Q N 0.795 120.615 119.800 0.033 0.000 2.167 107 Q HA 0.074 4.416 4.340 0.002 0.000 0.202 107 Q C 2.168 178.157 176.000 -0.019 0.000 0.970 107 Q CA 0.834 56.647 55.803 0.017 0.000 0.855 107 Q CB -0.103 28.643 28.738 0.013 0.000 0.911 107 Q HN 0.410 nan 8.270 nan 0.000 0.438 108 L N -0.589 120.607 121.223 -0.044 0.000 2.027 108 L HA -0.137 4.204 4.340 0.002 0.000 0.206 108 L C 2.276 179.109 176.870 -0.061 0.000 1.074 108 L CA 1.294 56.092 54.840 -0.071 0.000 0.745 108 L CB -0.636 41.371 42.059 -0.086 0.000 0.898 108 L HN 0.300 nan 8.230 nan 0.000 0.433 109 V N -2.201 117.688 119.914 -0.041 0.000 2.594 109 V HA -0.228 3.893 4.120 0.002 0.000 0.253 109 V C 2.376 178.477 176.094 0.012 0.000 1.069 109 V CA 1.427 63.714 62.300 -0.023 0.000 1.082 109 V CB -0.640 31.193 31.823 0.017 0.000 0.680 109 V HN 0.389 nan 8.190 nan 0.000 0.469 110 R N 0.974 121.489 120.500 0.024 0.000 2.080 110 R HA 0.104 4.446 4.340 0.002 0.000 0.222 110 R C 1.705 178.020 176.300 0.025 0.000 1.107 110 R CA 1.880 58.006 56.100 0.043 0.000 0.980 110 R CB -0.230 30.110 30.300 0.068 0.000 0.879 110 R HN 0.701 nan 8.270 nan 0.000 0.439 111 N N -0.909 117.788 118.700 -0.005 0.000 2.181 111 N HA 0.092 4.833 4.740 0.002 0.000 0.207 111 N C 0.142 175.604 175.510 -0.079 0.000 1.182 111 N CA -0.058 52.970 53.050 -0.036 0.000 0.893 111 N CB 1.204 39.669 38.487 -0.037 0.000 1.032 111 N HN 0.045 nan 8.380 nan 0.000 0.513 112 G N 0.626 109.385 108.800 -0.068 0.000 2.467 112 G HA2 0.242 4.203 3.960 0.002 0.000 0.257 112 G HA3 0.242 4.203 3.960 0.002 0.000 0.257 112 G C 0.053 174.920 174.900 -0.055 0.000 1.227 112 G CA -0.480 44.576 45.100 -0.072 0.000 0.835 112 G HN 0.282 nan 8.290 nan 0.000 0.556 113 N N 0.466 119.136 118.700 -0.050 0.000 2.364 113 N HA 0.125 4.867 4.740 0.002 0.000 0.264 113 N C 1.044 176.549 175.510 -0.009 0.000 1.263 113 N CA -0.621 52.413 53.050 -0.026 0.000 0.959 113 N CB 0.808 39.278 38.487 -0.029 0.000 1.204 113 N HN 0.373 nan 8.380 nan 0.000 0.550 114 E N -0.615 119.597 120.200 0.020 0.000 2.130 114 E HA -0.249 4.102 4.350 0.002 0.000 0.196 114 E C 1.735 178.352 176.600 0.028 0.000 0.998 114 E CA 1.724 58.155 56.400 0.053 0.000 0.806 114 E CB -0.676 29.061 29.700 0.062 0.000 0.738 114 E HN 0.715 nan 8.360 nan 0.000 0.459 115 A N 1.190 124.012 122.820 0.004 0.000 1.855 115 A HA -0.218 4.103 4.320 0.002 0.000 0.215 115 A C 2.166 179.721 177.584 -0.049 0.000 1.191 115 A CA 1.520 53.546 52.037 -0.019 0.000 0.613 115 A CB -0.562 18.428 19.000 -0.016 0.000 0.829 115 A HN 0.203 nan 8.150 nan 0.000 0.442 116 Q N -0.262 119.533 119.800 -0.009 0.000 2.084 116 Q HA -0.181 4.160 4.340 0.002 0.000 0.202 116 Q C 2.134 178.161 176.000 0.045 0.000 0.978 116 Q CA 1.808 57.660 55.803 0.082 0.000 0.844 116 Q CB -0.199 28.613 28.738 0.123 0.000 0.898 116 Q HN 0.617 nan 8.270 nan 0.000 0.426 117 K N 0.401 120.745 120.400 -0.094 0.000 2.026 117 K HA -0.149 4.172 4.320 0.002 0.000 0.208 117 K C 2.040 178.427 176.600 -0.356 0.000 1.048 117 K CA 1.076 57.162 56.287 -0.334 0.000 0.929 117 K CB 0.034 32.181 32.500 -0.588 0.000 0.713 117 K HN 0.175 nan 8.250 nan 0.000 0.439 118 E N 0.797 120.909 120.200 -0.147 0.000 2.110 118 E HA -0.196 4.156 4.350 0.002 0.000 0.193 118 E C 1.943 178.494 176.600 -0.082 0.000 0.988 118 E CA 1.047 57.448 56.400 0.001 0.000 0.804 118 E CB 0.041 29.780 29.700 0.065 0.000 0.745 118 E HN 0.260 nan 8.360 nan 0.000 0.458 119 K N -0.308 119.973 120.400 -0.198 0.000 2.103 119 K HA -0.115 4.206 4.320 0.002 0.000 0.204 119 K C 1.587 177.948 176.600 -0.399 0.000 1.052 119 K CA 1.019 57.083 56.287 -0.372 0.000 0.945 119 K CB 0.112 32.234 32.500 -0.630 0.000 0.722 119 K HN 0.047 nan 8.250 nan 0.000 0.443 120 Y N 0.143 120.437 120.300 -0.009 0.000 2.422 120 Y HA 0.121 4.672 4.550 0.002 0.000 0.291 120 Y C 1.933 177.829 175.900 -0.008 0.000 1.144 120 Y CA -0.015 58.109 58.100 0.039 0.000 1.208 120 Y CB -0.316 38.158 38.460 0.024 0.000 1.195 120 Y HN -0.142 nan 8.280 nan 0.000 0.535 121 L N 0.435 121.689 121.223 0.051 0.000 1.997 121 L HA -0.232 4.110 4.340 0.002 0.000 0.216 121 L C -0.518 176.368 176.870 0.028 0.000 1.074 121 L CA 1.917 56.741 54.840 -0.026 0.000 0.763 121 L CB -1.776 40.136 42.059 -0.246 0.000 0.890 121 L HN 0.175 nan 8.230 nan 0.000 0.434 122 P HA -0.195 nan 4.420 nan 0.000 0.216 122 P C 1.326 178.607 177.300 -0.033 0.000 1.153 122 P CA 1.376 64.490 63.100 0.024 0.000 0.858 122 P CB -0.000 31.709 31.700 0.016 0.000 0.789 123 K N -1.217 119.108 120.400 -0.125 0.000 2.228 123 K HA 0.026 4.347 4.320 0.002 0.000 0.202 123 K C 1.911 178.500 176.600 -0.019 0.000 1.051 123 K CA 0.771 56.894 56.287 -0.273 0.000 0.960 123 K CB -0.746 31.161 32.500 -0.987 0.000 0.743 123 K HN 0.180 nan 8.250 nan 0.000 0.458 124 L N 0.889 122.184 121.223 0.120 0.000 2.072 124 L HA -0.031 4.311 4.340 0.002 0.000 0.205 124 L C 2.279 179.330 176.870 0.302 0.000 1.079 124 L CA 1.332 56.326 54.840 0.256 0.000 0.752 124 L CB -0.737 41.394 42.059 0.119 0.000 0.906 124 L HN 0.095 nan 8.230 nan 0.000 0.436 125 I N -0.255 120.407 120.570 0.152 0.000 2.394 125 I HA -0.240 3.931 4.170 0.002 0.000 0.251 125 I C 2.490 178.641 176.117 0.057 0.000 1.136 125 I CA 1.250 62.612 61.300 0.104 0.000 1.425 125 I CB -0.128 37.910 38.000 0.063 0.000 1.079 125 I HN 0.293 nan 8.210 nan 0.000 0.425 126 S N 0.002 115.733 115.700 0.050 0.000 2.446 126 S HA 0.124 4.596 4.470 0.002 0.000 0.225 126 S C 1.750 176.373 174.600 0.038 0.000 1.016 126 S CA 0.614 58.823 58.200 0.015 0.000 0.943 126 S CB 0.394 63.590 63.200 -0.006 0.000 0.786 126 S HN 0.567 nan 8.310 nan 0.000 0.508 127 G N 0.961 109.840 108.800 0.131 0.000 2.179 127 G HA2 -0.229 3.732 3.960 0.002 0.000 0.220 127 G HA3 -0.229 3.732 3.960 0.002 0.000 0.220 127 G C 0.596 175.664 174.900 0.281 0.000 0.990 127 G CA 0.281 45.519 45.100 0.230 0.000 0.646 127 G HN 0.504 nan 8.290 nan 0.000 0.517 128 E N -0.983 119.323 120.200 0.177 0.000 2.106 128 E HA 0.017 4.368 4.350 0.002 0.000 0.192 128 E C 0.487 177.297 176.600 0.350 0.000 0.984 128 E CA 0.759 57.252 56.400 0.154 0.000 0.806 128 E CB 0.095 29.785 29.700 -0.016 0.000 0.750 128 E HN 0.502 nan 8.360 nan 0.000 0.458 129 Y N -0.196 120.226 120.300 0.204 0.000 2.457 129 Y HA 0.443 4.994 4.550 0.002 0.000 0.333 129 Y C 0.249 176.347 175.900 0.330 0.000 1.119 129 Y CA -1.603 56.617 58.100 0.200 0.000 1.143 129 Y CB 0.894 39.456 38.460 0.169 0.000 1.230 129 Y HN -0.178 nan 8.280 nan 0.000 0.469 130 I N 1.437 122.228 120.570 0.369 0.000 2.433 130 I HA 0.529 4.700 4.170 0.002 0.000 0.292 130 I C 0.380 176.618 176.117 0.202 0.000 1.001 130 I CA -0.635 60.886 61.300 0.369 0.000 1.119 130 I CB 1.970 40.002 38.000 0.054 0.000 1.289 130 I HN 0.657 nan 8.210 nan 0.000 0.438 131 G N 3.838 112.725 108.800 0.145 0.000 2.471 131 G HA2 0.868 4.829 3.960 0.002 0.000 0.332 131 G HA3 0.868 4.829 3.960 0.002 0.000 0.332 131 G C -1.237 173.682 174.900 0.032 0.000 1.176 131 G CA -0.456 44.614 45.100 -0.051 0.000 0.949 131 G HN 0.805 nan 8.290 nan 0.000 0.488 132 A N -0.500 122.320 122.820 -0.001 0.000 2.610 132 A HA 0.736 5.058 4.320 0.002 0.000 0.291 132 A C -1.813 175.785 177.584 0.024 0.000 1.086 132 A CA -0.562 51.501 52.037 0.043 0.000 0.677 132 A CB 1.672 20.708 19.000 0.060 0.000 1.278 132 A HN 1.551 nan 8.150 nan 0.000 0.414 133 L N 0.782 122.046 121.223 0.068 0.000 2.406 133 L HA 0.848 5.189 4.340 0.002 0.000 0.272 133 L C -0.334 176.623 176.870 0.144 0.000 0.980 133 L CA -0.214 54.680 54.840 0.090 0.000 0.831 133 L CB 1.715 43.841 42.059 0.112 0.000 1.253 133 L HN 1.266 nan 8.230 nan 0.000 0.406 134 A N 5.830 128.749 122.820 0.165 0.000 2.287 134 A HA 0.701 5.022 4.320 0.002 0.000 0.317 134 A C 0.031 177.802 177.584 0.311 0.000 1.220 134 A CA -0.340 51.825 52.037 0.212 0.000 0.835 134 A CB 1.081 20.204 19.000 0.204 0.000 1.180 134 A HN 1.000 nan 8.150 nan 0.000 0.500 135 M N 0.519 120.275 119.600 0.260 0.000 1.869 135 M HA 0.268 4.750 4.480 0.002 0.000 0.287 135 M C 0.169 176.559 176.300 0.151 0.000 1.017 135 M CA 0.121 55.543 55.300 0.204 0.000 1.077 135 M CB 0.158 32.759 32.600 0.002 0.000 1.989 135 M HN 0.287 nan 8.290 nan 0.000 0.694 136 S N 1.959 117.773 115.700 0.190 0.000 2.565 136 S HA 0.462 4.934 4.470 0.002 0.000 0.276 136 S C -0.335 174.435 174.600 0.283 0.000 1.326 136 S CA -0.442 57.903 58.200 0.242 0.000 1.045 136 S CB 0.908 64.307 63.200 0.332 0.000 0.918 136 S HN 0.311 nan 8.310 nan 0.000 0.505 137 E N 1.260 121.617 120.200 0.262 0.000 2.423 137 E HA 0.273 4.625 4.350 0.002 0.000 0.269 137 E C -2.106 174.595 176.600 0.169 0.000 0.948 137 E CA -2.241 54.290 56.400 0.219 0.000 0.802 137 E CB 0.978 30.769 29.700 0.152 0.000 1.339 137 E HN 0.159 nan 8.360 nan 0.000 0.445 138 P HA -0.107 nan 4.420 nan 0.000 0.219 138 P C 0.001 177.281 177.300 -0.033 0.000 1.146 138 P CA 1.421 64.408 63.100 -0.188 0.000 0.808 138 P CB 0.154 31.701 31.700 -0.255 0.000 0.779 139 N N -1.715 117.000 118.700 0.026 0.000 2.365 139 N HA 0.384 5.125 4.740 0.002 0.000 0.257 139 N C -0.573 174.972 175.510 0.058 0.000 1.287 139 N CA -0.099 52.973 53.050 0.036 0.000 0.882 139 N CB 0.826 39.324 38.487 0.019 0.000 1.250 139 N HN -0.056 nan 8.380 nan 0.000 0.507 140 A N -0.047 122.829 122.820 0.092 0.000 3.005 140 A HA 0.573 4.894 4.320 0.002 0.000 0.308 140 A C 0.459 178.111 177.584 0.114 0.000 1.173 140 A CA -0.569 51.518 52.037 0.084 0.000 0.796 140 A CB 0.191 19.237 19.000 0.076 0.000 1.325 140 A HN 0.268 nan 8.150 nan 0.000 0.467 141 G N 0.171 109.027 108.800 0.094 0.000 2.687 141 G HA2 0.243 4.204 3.960 0.002 0.000 0.222 141 G HA3 0.243 4.204 3.960 0.002 0.000 0.222 141 G C 1.422 176.336 174.900 0.024 0.000 1.445 141 G CA 1.157 46.307 45.100 0.082 0.000 0.836 141 G HN 0.526 nan 8.290 nan 0.000 0.598 142 S N 0.602 116.304 115.700 0.003 0.000 2.368 142 S HA -0.040 4.431 4.470 0.002 0.000 0.224 142 S C 1.074 175.669 174.600 -0.008 0.000 1.029 142 S CA 0.889 59.082 58.200 -0.012 0.000 0.988 142 S CB -0.136 63.055 63.200 -0.015 0.000 0.838 142 S HN 0.368 nan 8.310 nan 0.000 0.462 143 D N 1.840 122.242 120.400 0.003 0.000 2.619 143 D HA 0.159 4.800 4.640 0.002 0.000 0.224 143 D C 0.850 177.154 176.300 0.007 0.000 1.133 143 D CA -0.097 53.904 54.000 0.002 0.000 1.017 143 D CB 0.224 41.030 40.800 0.009 0.000 1.077 143 D HN -0.002 nan 8.370 nan 0.000 0.503 144 V N 2.796 122.705 119.914 -0.009 0.000 2.515 144 V HA -0.198 3.923 4.120 0.002 0.000 0.250 144 V C 2.020 178.103 176.094 -0.018 0.000 1.058 144 V CA 1.421 63.712 62.300 -0.014 0.000 1.064 144 V CB 0.072 31.861 31.823 -0.057 0.000 0.675 144 V HN 0.393 nan 8.190 nan 0.000 0.461 145 V N 1.151 121.051 119.914 -0.024 0.000 2.720 145 V HA -0.139 3.982 4.120 0.002 0.000 0.256 145 V C 2.284 178.382 176.094 0.007 0.000 1.082 145 V CA 1.844 64.134 62.300 -0.015 0.000 1.101 145 V CB -0.882 30.931 31.823 -0.017 0.000 0.693 145 V HN 0.806 nan 8.190 nan 0.000 0.479 146 S N 0.470 116.178 115.700 0.014 0.000 2.710 146 S HA 0.205 4.676 4.470 0.002 0.000 0.224 146 S C 0.749 175.370 174.600 0.037 0.000 0.948 146 S CA -0.400 57.814 58.200 0.024 0.000 0.949 146 S CB -0.873 62.341 63.200 0.022 0.000 0.778 146 S HN 0.677 nan 8.310 nan 0.000 0.498 147 M N 1.241 120.866 119.600 0.042 0.000 2.250 147 M HA 0.188 4.669 4.480 0.002 0.000 0.337 147 M C 0.537 176.874 176.300 0.062 0.000 1.161 147 M CA 0.279 55.617 55.300 0.062 0.000 1.088 147 M CB 0.119 32.762 32.600 0.073 0.000 1.639 147 M HN 0.225 nan 8.290 nan 0.000 0.447 148 K N 2.969 123.410 120.400 0.068 0.000 2.564 148 K HA 0.380 4.702 4.320 0.002 0.000 0.205 148 K C -0.521 176.120 176.600 0.068 0.000 1.053 148 K CA -0.367 55.958 56.287 0.062 0.000 1.072 148 K CB 0.328 32.859 32.500 0.053 0.000 0.822 148 K HN 0.845 nan 8.250 nan 0.000 0.497 149 L N 2.937 124.207 121.223 0.077 0.000 2.433 149 L HA 0.160 4.501 4.340 0.002 0.000 0.275 149 L C -0.246 176.654 176.870 0.050 0.000 1.128 149 L CA -0.120 54.760 54.840 0.066 0.000 0.875 149 L CB 0.632 42.725 42.059 0.056 0.000 1.171 149 L HN 0.253 nan 8.230 nan 0.000 0.463 150 K N 4.490 124.916 120.400 0.044 0.000 2.249 150 K HA 0.472 4.793 4.320 0.002 0.000 0.280 150 K C -0.651 175.963 176.600 0.024 0.000 1.033 150 K CA -0.383 55.932 56.287 0.046 0.000 0.946 150 K CB 1.107 33.635 32.500 0.046 0.000 1.005 150 K HN 0.678 nan 8.250 nan 0.000 0.469 151 A N 5.201 128.059 122.820 0.063 0.000 2.586 151 A HA 0.227 4.549 4.320 0.002 0.000 0.320 151 A C -1.034 176.655 177.584 0.175 0.000 1.281 151 A CA -0.817 51.255 52.037 0.059 0.000 0.775 151 A CB 0.245 19.292 19.000 0.078 0.000 1.122 151 A HN 0.829 nan 8.150 nan 0.000 0.470 152 E N 1.916 122.175 120.200 0.099 0.000 2.290 152 E HA 0.182 4.534 4.350 0.002 0.000 0.277 152 E C -0.346 176.258 176.600 0.008 0.000 1.035 152 E CA -0.308 56.133 56.400 0.067 0.000 0.873 152 E CB 1.279 30.992 29.700 0.021 0.000 1.029 152 E HN 0.518 nan 8.360 nan 0.000 0.419 153 K N 3.379 123.730 120.400 -0.082 0.000 2.285 153 K HA 0.072 4.393 4.320 0.002 0.000 0.286 153 K C -0.676 175.781 176.600 -0.237 0.000 1.072 153 K CA -0.473 55.566 56.287 -0.414 0.000 0.913 153 K CB 0.411 32.645 32.500 -0.444 0.000 1.067 153 K HN 0.235 nan 8.250 nan 0.000 0.479 154 K N 3.610 123.880 120.400 -0.217 0.000 2.484 154 K HA 0.215 4.536 4.320 0.002 0.000 0.226 154 K C 0.440 176.987 176.600 -0.088 0.000 1.031 154 K CA -0.096 56.124 56.287 -0.112 0.000 1.026 154 K CB 1.025 33.480 32.500 -0.075 0.000 1.412 154 K HN 0.978 nan 8.250 nan 0.000 0.492 155 G N 3.622 112.368 108.800 -0.089 0.000 2.557 155 G HA2 -0.387 3.574 3.960 0.002 0.000 0.292 155 G HA3 -0.387 3.574 3.960 0.002 0.000 0.292 155 G C 0.645 175.519 174.900 -0.043 0.000 1.162 155 G CA 0.284 45.359 45.100 -0.043 0.000 0.964 155 G HN 0.513 nan 8.290 nan 0.000 0.541 156 N N 1.524 120.265 118.700 0.070 0.000 2.313 156 N HA 0.273 5.014 4.740 0.002 0.000 0.207 156 N C 0.279 175.774 175.510 -0.026 0.000 1.141 156 N CA 0.412 53.493 53.050 0.052 0.000 0.830 156 N CB -0.029 38.517 38.487 0.098 0.000 1.008 156 N HN 0.609 nan 8.380 nan 0.000 0.481 157 H N -1.610 117.383 119.070 -0.129 0.000 2.949 157 H HA 0.254 4.811 4.556 0.002 0.000 0.356 157 H C -1.187 173.982 175.328 -0.265 0.000 1.212 157 H CA -0.572 55.428 56.048 -0.080 0.000 1.136 157 H CB 1.357 31.091 29.762 -0.047 0.000 1.869 157 H HN -0.090 nan 8.280 nan 0.000 0.556 158 Y N 0.458 120.762 120.300 0.006 0.000 2.462 158 Y HA 0.349 4.900 4.550 0.002 0.000 0.346 158 Y C 0.001 175.819 175.900 -0.135 0.000 0.976 158 Y CA -0.791 57.242 58.100 -0.112 0.000 1.044 158 Y CB 1.902 40.173 38.460 -0.314 0.000 1.230 158 Y HN 0.289 nan 8.280 nan 0.000 0.455 159 I N 5.270 125.852 120.570 0.019 0.000 2.371 159 I HA 0.283 4.455 4.170 0.002 0.000 0.282 159 I C -0.854 175.239 176.117 -0.040 0.000 1.031 159 I CA -0.469 60.826 61.300 -0.009 0.000 1.180 159 I CB 0.710 38.711 38.000 0.001 0.000 1.336 159 I HN 0.417 nan 8.210 nan 0.000 0.467 160 L N 6.746 127.910 121.223 -0.097 0.000 2.331 160 L HA 0.397 4.738 4.340 0.002 0.000 0.278 160 L C 0.120 177.000 176.870 0.017 0.000 1.106 160 L CA -0.097 54.659 54.840 -0.141 0.000 0.824 160 L CB 0.376 42.196 42.059 -0.398 0.000 1.142 160 L HN 0.562 nan 8.230 nan 0.000 0.443 161 N N 2.501 121.223 118.700 0.036 0.000 2.454 161 N HA 0.666 5.407 4.740 0.002 0.000 0.291 161 N C -0.247 175.331 175.510 0.114 0.000 1.079 161 N CA -0.096 53.014 53.050 0.100 0.000 0.893 161 N CB 2.582 41.108 38.487 0.065 0.000 1.512 161 N HN 0.871 nan 8.380 nan 0.000 0.497 162 G N 1.581 110.486 108.800 0.175 0.000 2.332 162 G HA2 -0.002 3.960 3.960 0.002 0.000 0.265 162 G HA3 -0.002 3.960 3.960 0.002 0.000 0.265 162 G C -2.019 173.027 174.900 0.244 0.000 1.329 162 G CA -0.691 44.509 45.100 0.166 0.000 0.949 162 G HN 0.677 nan 8.290 nan 0.000 0.476 163 N N -0.241 118.596 118.700 0.228 0.000 2.610 163 N HA 0.692 5.434 4.740 0.002 0.000 0.264 163 N C -1.510 174.154 175.510 0.257 0.000 1.348 163 N CA -0.735 52.461 53.050 0.244 0.000 0.819 163 N CB 2.297 40.878 38.487 0.158 0.000 1.521 163 N HN 0.560 nan 8.380 nan 0.000 0.497 164 K N 0.271 120.823 120.400 0.253 0.000 2.385 164 K HA 0.603 4.924 4.320 0.002 0.000 0.248 164 K C -1.421 175.279 176.600 0.167 0.000 0.955 164 K CA -0.428 56.002 56.287 0.239 0.000 0.816 164 K CB 1.793 34.463 32.500 0.282 0.000 1.250 164 K HN 0.622 nan 8.250 nan 0.000 0.434 165 F N -0.294 119.655 119.950 -0.002 0.000 2.603 165 F HA 0.311 4.839 4.527 0.002 0.000 0.317 165 F C -0.507 175.252 175.800 -0.068 0.000 1.066 165 F CA -0.218 57.657 58.000 -0.208 0.000 0.941 165 F CB 1.200 39.914 39.000 -0.477 0.000 1.291 165 F HN 0.694 nan 8.300 nan 0.000 0.472 166 W N 3.685 125.011 121.300 0.042 0.000 4.706 166 W HA -0.195 4.466 4.660 0.002 0.000 0.366 166 W C -1.004 175.533 176.519 0.029 0.000 1.382 166 W CA -0.496 56.901 57.345 0.086 0.000 0.832 166 W CB -1.579 27.997 29.460 0.192 0.000 2.504 166 W HN 0.035 nan 8.180 nan 0.000 1.403 167 I N 1.093 121.722 120.570 0.098 0.000 2.301 167 I HA 0.135 4.306 4.170 0.002 0.000 0.292 167 I C 1.263 177.430 176.117 0.084 0.000 1.046 167 I CA -0.279 61.085 61.300 0.106 0.000 1.282 167 I CB 0.014 38.064 38.000 0.083 0.000 1.409 167 I HN -0.157 nan 8.210 nan 0.000 0.484 168 T N 6.405 121.027 114.554 0.113 0.000 2.930 168 T HA 0.094 4.445 4.350 0.002 0.000 0.306 168 T C 1.075 175.830 174.700 0.091 0.000 1.045 168 T CA 0.232 62.394 62.100 0.103 0.000 1.134 168 T CB -0.001 68.942 68.868 0.124 0.000 0.961 168 T HN 0.714 nan 8.240 nan 0.000 0.545 169 N N 0.293 119.035 118.700 0.070 0.000 2.863 169 N HA -0.239 4.502 4.740 0.002 0.000 0.245 169 N C 1.530 177.057 175.510 0.029 0.000 1.001 169 N CA 0.311 53.389 53.050 0.046 0.000 0.901 169 N CB -1.073 37.468 38.487 0.090 0.000 1.124 169 N HN 0.804 nan 8.380 nan 0.000 0.582 170 G N 1.947 110.763 108.800 0.027 0.000 2.586 170 G HA2 -0.249 3.713 3.960 0.002 0.000 0.218 170 G HA3 -0.249 3.713 3.960 0.002 0.000 0.218 170 G C -0.750 174.149 174.900 -0.001 0.000 1.216 170 G CA 1.610 46.722 45.100 0.020 0.000 0.786 170 G HN 0.382 nan 8.290 nan 0.000 0.583 171 P HA 0.157 nan 4.420 nan 0.000 0.256 171 P C -0.324 176.942 177.300 -0.057 0.000 1.335 171 P CA 0.760 63.817 63.100 -0.072 0.000 0.808 171 P CB 0.341 31.985 31.700 -0.092 0.000 1.305 172 D N -1.014 119.363 120.400 -0.038 0.000 2.348 172 D HA 0.076 4.717 4.640 0.002 0.000 0.283 172 D C 0.737 177.020 176.300 -0.028 0.000 1.096 172 D CA -0.053 53.914 54.000 -0.054 0.000 0.863 172 D CB 0.233 40.974 40.800 -0.099 0.000 1.465 172 D HN 0.056 nan 8.370 nan 0.000 0.515 173 A N 1.835 124.657 122.820 0.004 0.000 2.548 173 A HA 0.015 4.336 4.320 0.002 0.000 0.247 173 A C 0.852 178.426 177.584 -0.017 0.000 1.067 173 A CA 0.423 52.467 52.037 0.012 0.000 0.757 173 A CB 0.305 19.323 19.000 0.030 0.000 0.996 173 A HN -0.036 nan 8.150 nan 0.000 0.504 174 D N 0.986 121.328 120.400 -0.096 0.000 2.271 174 D HA 0.066 4.707 4.640 0.002 0.000 0.206 174 D C 0.323 176.454 176.300 -0.282 0.000 0.967 174 D CA 1.088 54.939 54.000 -0.248 0.000 0.867 174 D CB 0.548 41.015 40.800 -0.555 0.000 0.960 174 D HN 0.344 nan 8.370 nan 0.000 0.509 175 V N 0.995 120.777 119.914 -0.221 0.000 2.709 175 V HA 0.499 4.620 4.120 0.002 0.000 0.308 175 V C -1.910 174.069 176.094 -0.192 0.000 1.062 175 V CA -0.619 61.538 62.300 -0.238 0.000 0.901 175 V CB 1.987 33.664 31.823 -0.243 0.000 1.003 175 V HN -0.158 nan 8.190 nan 0.000 0.425 176 L N 6.612 127.697 121.223 -0.230 0.000 2.445 176 L HA 0.617 4.958 4.340 0.002 0.000 0.262 176 L C -0.572 176.174 176.870 -0.208 0.000 0.974 176 L CA -0.191 54.547 54.840 -0.170 0.000 0.822 176 L CB 2.170 44.155 42.059 -0.124 0.000 1.339 176 L HN 0.513 nan 8.230 nan 0.000 0.409 177 I N 2.948 123.414 120.570 -0.174 0.000 2.307 177 I HA 0.442 4.613 4.170 0.002 0.000 0.289 177 I C -0.737 175.237 176.117 -0.238 0.000 1.021 177 I CA -0.619 60.532 61.300 -0.248 0.000 1.224 177 I CB 1.214 39.066 38.000 -0.246 0.000 1.376 177 I HN 0.209 nan 8.210 nan 0.000 0.470 178 V N 6.953 126.706 119.914 -0.268 0.000 2.555 178 V HA 0.358 4.479 4.120 0.002 0.000 0.302 178 V C -0.728 175.208 176.094 -0.263 0.000 1.038 178 V CA -0.772 61.428 62.300 -0.168 0.000 0.887 178 V CB 1.690 33.442 31.823 -0.119 0.000 0.991 178 V HN 0.369 nan 8.190 nan 0.000 0.434 179 Y N 2.507 122.798 120.300 -0.014 0.000 2.320 179 Y HA 0.739 5.290 4.550 0.002 0.000 0.334 179 Y C 0.479 176.390 175.900 0.017 0.000 1.055 179 Y CA -0.243 57.839 58.100 -0.029 0.000 1.143 179 Y CB 1.716 40.159 38.460 -0.028 0.000 1.193 179 Y HN 0.775 nan 8.280 nan 0.000 0.477 180 A N 2.918 125.843 122.820 0.175 0.000 2.515 180 A HA 0.651 4.973 4.320 0.002 0.000 0.296 180 A C -1.131 176.543 177.584 0.151 0.000 1.094 180 A CA -1.203 50.935 52.037 0.169 0.000 0.718 180 A CB 1.365 20.491 19.000 0.210 0.000 1.307 180 A HN 0.505 nan 8.150 nan 0.000 0.408 181 K N 2.203 122.673 120.400 0.117 0.000 2.262 181 K HA 0.188 4.509 4.320 0.002 0.000 0.288 181 K C 0.992 177.663 176.600 0.120 0.000 1.090 181 K CA 0.531 56.877 56.287 0.098 0.000 0.918 181 K CB 0.457 33.003 32.500 0.076 0.000 1.139 181 K HN 0.859 nan 8.250 nan 0.000 0.462 182 T N -1.847 112.785 114.554 0.131 0.000 3.043 182 T HA -0.038 4.314 4.350 0.002 0.000 0.263 182 T C 0.579 175.359 174.700 0.133 0.000 1.094 182 T CA 0.347 62.552 62.100 0.175 0.000 1.127 182 T CB 0.191 69.176 68.868 0.195 0.000 0.905 182 T HN 0.263 nan 8.240 nan 0.000 0.490 183 D N 0.335 120.790 120.400 0.092 0.000 2.513 183 D HA 0.322 4.963 4.640 0.002 0.000 0.295 183 D C 0.727 177.060 176.300 0.056 0.000 1.202 183 D CA -0.485 53.557 54.000 0.071 0.000 0.849 183 D CB -0.136 40.700 40.800 0.060 0.000 1.116 183 D HN 0.145 nan 8.370 nan 0.000 0.502 184 L N 0.946 122.202 121.223 0.056 0.000 2.651 184 L HA -0.003 4.338 4.340 0.002 0.000 0.236 184 L C 1.648 178.540 176.870 0.037 0.000 1.173 184 L CA 1.033 55.900 54.840 0.046 0.000 0.843 184 L CB -0.018 42.068 42.059 0.046 0.000 0.964 184 L HN 0.365 nan 8.230 nan 0.000 0.454 185 A N -0.895 121.946 122.820 0.035 0.000 2.545 185 A HA 0.538 4.859 4.320 0.002 0.000 0.263 185 A C 1.031 178.631 177.584 0.026 0.000 1.202 185 A CA 0.068 52.122 52.037 0.028 0.000 0.959 185 A CB 0.012 19.027 19.000 0.026 0.000 1.124 185 A HN 0.163 nan 8.150 nan 0.000 0.543 186 A N 0.210 123.047 122.820 0.029 0.000 2.587 186 A HA 0.347 4.669 4.320 0.002 0.000 0.235 186 A C 1.570 179.166 177.584 0.020 0.000 1.044 186 A CA 0.441 52.493 52.037 0.025 0.000 0.754 186 A CB -0.051 18.965 19.000 0.028 0.000 0.968 186 A HN 0.734 nan 8.150 nan 0.000 0.509 187 V N 3.013 122.937 119.914 0.017 0.000 2.215 187 V HA -0.142 3.979 4.120 0.002 0.000 0.249 187 V C -1.154 174.948 176.094 0.014 0.000 1.054 187 V CA 2.003 64.311 62.300 0.014 0.000 1.012 187 V CB -2.026 29.804 31.823 0.012 0.000 0.639 187 V HN 0.847 nan 8.190 nan 0.000 0.448 188 P HA 0.492 nan 4.420 nan 0.000 0.297 188 P C 0.359 177.668 177.300 0.015 0.000 1.342 188 P CA 0.180 63.287 63.100 0.013 0.000 0.801 188 P CB 1.468 33.175 31.700 0.012 0.000 0.920 189 A N 3.366 126.195 122.820 0.015 0.000 1.985 189 A HA -0.279 4.042 4.320 0.002 0.000 0.223 189 A C 2.087 179.682 177.584 0.019 0.000 1.189 189 A CA 2.662 54.710 52.037 0.018 0.000 0.658 189 A CB -1.671 17.339 19.000 0.017 0.000 0.820 189 A HN 0.588 nan 8.150 nan 0.000 0.464 190 S N -0.284 115.424 115.700 0.014 0.000 2.465 190 S HA -0.167 4.304 4.470 0.002 0.000 0.241 190 S C 1.494 176.109 174.600 0.025 0.000 1.000 190 S CA 1.167 59.376 58.200 0.014 0.000 0.964 190 S CB -0.446 62.759 63.200 0.009 0.000 0.763 190 S HN 0.688 nan 8.310 nan 0.000 0.512 191 R N 0.938 121.453 120.500 0.024 0.000 2.356 191 R HA 0.193 4.534 4.340 0.002 0.000 0.234 191 R C 1.172 177.490 176.300 0.029 0.000 0.929 191 R CA 0.554 56.669 56.100 0.026 0.000 1.084 191 R CB -0.064 30.248 30.300 0.021 0.000 1.105 191 R HN 0.518 nan 8.270 nan 0.000 0.515 192 G N 0.990 109.810 108.800 0.032 0.000 3.993 192 G HA2 0.210 4.171 3.960 0.002 0.000 0.294 192 G HA3 0.210 4.171 3.960 0.002 0.000 0.294 192 G C -0.150 174.777 174.900 0.045 0.000 1.043 192 G CA -0.207 44.918 45.100 0.041 0.000 0.839 192 G HN 0.151 nan 8.290 nan 0.000 0.516 193 I N 0.487 121.078 120.570 0.034 0.000 2.530 193 I HA 0.720 4.892 4.170 0.002 0.000 0.297 193 I C -1.077 175.027 176.117 -0.023 0.000 1.011 193 I CA -0.435 60.886 61.300 0.035 0.000 1.107 193 I CB 2.385 40.420 38.000 0.060 0.000 1.285 193 I HN -0.069 nan 8.210 nan 0.000 0.436 194 T N 5.938 120.417 114.554 -0.124 0.000 2.909 194 T HA 0.686 5.037 4.350 0.002 0.000 0.299 194 T C -0.674 173.631 174.700 -0.658 0.000 1.073 194 T CA -0.542 61.300 62.100 -0.431 0.000 0.999 194 T CB 1.702 70.144 68.868 -0.711 0.000 1.098 194 T HN 0.711 nan 8.240 nan 0.000 0.477 195 A N 2.138 124.515 122.820 -0.739 0.000 2.312 195 A HA 0.872 5.193 4.320 0.002 0.000 0.326 195 A C -1.210 175.798 177.584 -0.959 0.000 1.172 195 A CA -0.494 51.046 52.037 -0.828 0.000 0.821 195 A CB 0.151 18.704 19.000 -0.745 0.000 1.166 195 A HN 0.661 nan 8.150 nan 0.000 0.493 196 F N 0.639 120.333 119.950 -0.427 0.000 2.576 196 F HA 0.501 5.029 4.527 0.002 0.000 0.313 196 F C -0.023 175.565 175.800 -0.355 0.000 1.078 196 F CA -0.548 57.236 58.000 -0.360 0.000 0.921 196 F CB 1.972 40.758 39.000 -0.355 0.000 1.232 196 F HN 0.351 nan 8.300 nan 0.000 0.459 197 I N 4.257 124.755 120.570 -0.120 0.000 2.291 197 I HA 0.313 4.485 4.170 0.002 0.000 0.290 197 I C -0.241 175.745 176.117 -0.219 0.000 1.050 197 I CA -0.803 60.344 61.300 -0.256 0.000 1.245 197 I CB 0.593 38.366 38.000 -0.379 0.000 1.405 197 I HN 0.386 nan 8.210 nan 0.000 0.478 198 V N 3.255 123.016 119.914 -0.255 0.000 2.716 198 V HA 0.596 4.717 4.120 0.002 0.000 0.304 198 V C -0.268 175.645 176.094 -0.302 0.000 1.053 198 V CA -0.333 61.799 62.300 -0.280 0.000 0.984 198 V CB 1.732 33.325 31.823 -0.384 0.000 1.021 198 V HN 0.730 nan 8.190 nan 0.000 0.467 199 E N 1.519 121.583 120.200 -0.227 0.000 2.312 199 E HA 0.419 4.770 4.350 0.002 0.000 0.267 199 E C -1.183 175.400 176.600 -0.029 0.000 0.894 199 E CA -1.035 55.283 56.400 -0.138 0.000 0.773 199 E CB 2.328 32.009 29.700 -0.032 0.000 1.241 199 E HN 0.771 nan 8.360 nan 0.000 0.432 200 K N 0.528 120.947 120.400 0.033 0.000 2.447 200 K HA 0.132 4.453 4.320 0.002 0.000 0.281 200 K C 0.649 177.327 176.600 0.130 0.000 1.031 200 K CA 1.332 57.728 56.287 0.181 0.000 1.019 200 K CB 0.088 32.618 32.500 0.050 0.000 0.918 200 K HN 0.780 nan 8.250 nan 0.000 0.476 201 G N 3.370 112.275 108.800 0.175 0.000 2.238 201 G HA2 -0.251 3.710 3.960 0.002 0.000 0.217 201 G HA3 -0.251 3.710 3.960 0.002 0.000 0.217 201 G C 0.142 175.115 174.900 0.121 0.000 0.996 201 G CA -0.186 44.973 45.100 0.098 0.000 0.632 201 G HN 0.567 nan 8.290 nan 0.000 0.503 202 M N 2.222 121.934 119.600 0.186 0.000 2.269 202 M HA 0.240 4.721 4.480 0.002 0.000 0.350 202 M C -2.085 174.315 176.300 0.167 0.000 1.429 202 M CA -0.908 54.488 55.300 0.160 0.000 1.063 202 M CB 0.129 32.820 32.600 0.152 0.000 1.841 202 M HN -0.047 nan 8.290 nan 0.000 0.455 203 P HA 0.023 nan 4.420 nan 0.000 0.264 203 P C 0.754 178.116 177.300 0.105 0.000 1.193 203 P CA 0.944 64.090 63.100 0.077 0.000 0.763 203 P CB 0.636 32.368 31.700 0.053 0.000 0.810 204 G N 2.723 111.567 108.800 0.073 0.000 2.308 204 G HA2 -0.263 3.698 3.960 0.002 0.000 0.221 204 G HA3 -0.263 3.698 3.960 0.002 0.000 0.221 204 G C -0.075 174.877 174.900 0.087 0.000 1.032 204 G CA -0.334 44.819 45.100 0.089 0.000 0.623 204 G HN 0.552 nan 8.290 nan 0.000 0.506 205 F N 4.192 124.110 119.950 -0.055 0.000 2.413 205 F HA 0.651 5.179 4.527 0.002 0.000 0.359 205 F C 0.515 176.156 175.800 -0.265 0.000 1.122 205 F CA -0.444 57.404 58.000 -0.253 0.000 1.160 205 F CB 0.897 39.822 39.000 -0.125 0.000 1.146 205 F HN 0.490 nan 8.300 nan 0.000 0.514 206 S N 3.116 118.272 115.700 -0.907 0.000 2.704 206 S HA 0.897 5.368 4.470 0.002 0.000 0.296 206 S C -0.482 173.619 174.600 -0.832 0.000 1.138 206 S CA -0.471 57.243 58.200 -0.809 0.000 0.875 206 S CB 1.725 64.679 63.200 -0.409 0.000 1.151 206 S HN 0.796 nan 8.310 nan 0.000 0.500 207 T N -1.653 112.557 114.554 -0.572 0.000 2.900 207 T HA 0.734 5.085 4.350 0.002 0.000 0.295 207 T C -0.108 174.423 174.700 -0.281 0.000 1.044 207 T CA -0.616 61.237 62.100 -0.411 0.000 0.995 207 T CB 1.426 70.081 68.868 -0.355 0.000 1.072 207 T HN 0.550 nan 8.240 nan 0.000 0.473 208 S N 0.836 116.388 115.700 -0.248 0.000 2.632 208 S HA 0.436 4.907 4.470 0.002 0.000 0.267 208 S C 0.218 174.713 174.600 -0.175 0.000 1.193 208 S CA -0.959 57.121 58.200 -0.201 0.000 1.003 208 S CB 0.368 63.441 63.200 -0.211 0.000 1.073 208 S HN 0.867 nan 8.310 nan 0.000 0.553 209 K N 0.866 121.180 120.400 -0.143 0.000 2.202 209 K HA 0.161 4.483 4.320 0.002 0.000 0.264 209 K C -0.310 176.219 176.600 -0.117 0.000 1.010 209 K CA -0.254 55.966 56.287 -0.111 0.000 0.940 209 K CB 0.343 32.795 32.500 -0.080 0.000 0.983 209 K HN 0.308 nan 8.250 nan 0.000 0.475 210 K N 2.124 122.472 120.400 -0.087 0.000 2.455 210 K HA -0.012 4.309 4.320 0.002 0.000 0.269 210 K C -0.123 176.445 176.600 -0.053 0.000 0.972 210 K CA 0.213 56.459 56.287 -0.067 0.000 0.938 210 K CB 0.272 32.750 32.500 -0.037 0.000 0.931 210 K HN 0.416 nan 8.250 nan 0.000 0.507 211 L N 1.273 122.480 121.223 -0.028 0.000 2.343 211 L HA 0.156 4.497 4.340 0.002 0.000 0.275 211 L C -0.011 176.883 176.870 0.039 0.000 1.056 211 L CA -0.636 54.215 54.840 0.018 0.000 0.804 211 L CB 1.205 43.310 42.059 0.077 0.000 1.203 211 L HN 0.588 nan 8.230 nan 0.000 0.440 212 D N 2.365 122.795 120.400 0.049 0.000 2.500 212 D HA 0.209 4.851 4.640 0.002 0.000 0.219 212 D C -0.484 175.852 176.300 0.060 0.000 1.137 212 D CA -0.204 53.819 54.000 0.040 0.000 0.946 212 D CB 0.390 41.208 40.800 0.029 0.000 1.022 212 D HN 0.283 nan 8.370 nan 0.000 0.518 213 K N 2.032 122.466 120.400 0.057 0.000 2.106 213 K HA 0.250 4.571 4.320 0.002 0.000 0.246 213 K C 0.902 177.516 176.600 0.024 0.000 0.987 213 K CA -0.927 55.396 56.287 0.059 0.000 0.904 213 K CB 1.697 34.236 32.500 0.065 0.000 1.071 213 K HN 0.168 nan 8.250 nan 0.000 0.453 214 L N 0.564 121.796 121.223 0.015 0.000 2.017 214 L HA 0.003 4.344 4.340 0.002 0.000 0.208 214 L C 0.671 177.530 176.870 -0.018 0.000 1.073 214 L CA 2.023 56.860 54.840 -0.005 0.000 0.745 214 L CB -0.254 41.800 42.059 -0.007 0.000 0.894 214 L HN 0.777 nan 8.230 nan 0.000 0.432 215 G N -4.377 104.412 108.800 -0.018 0.000 2.949 215 G HA2 0.476 4.437 3.960 0.002 0.000 0.285 215 G HA3 0.476 4.437 3.960 0.002 0.000 0.285 215 G C -0.345 174.543 174.900 -0.021 0.000 1.395 215 G CA -0.149 44.937 45.100 -0.024 0.000 0.901 215 G HN -0.056 nan 8.290 nan 0.000 0.519 216 M N -0.788 118.801 119.600 -0.019 0.000 2.751 216 M HA -0.125 4.357 4.480 0.002 0.000 0.199 216 M C 0.468 176.770 176.300 0.003 0.000 0.550 216 M CA 0.594 55.889 55.300 -0.008 0.000 0.640 216 M CB -1.998 30.585 32.600 -0.028 0.000 2.351 216 M HN 0.659 nan 8.290 nan 0.000 0.613 217 R N 0.645 121.140 120.500 -0.008 0.000 2.449 217 R HA 0.389 4.730 4.340 0.002 0.000 0.296 217 R C 1.473 177.769 176.300 -0.006 0.000 1.047 217 R CA 0.862 56.959 56.100 -0.005 0.000 1.018 217 R CB 0.170 30.459 30.300 -0.019 0.000 0.962 217 R HN 0.597 nan 8.270 nan 0.000 0.428 218 G N 1.254 110.063 108.800 0.014 0.000 2.253 218 G HA2 -0.260 3.701 3.960 0.002 0.000 0.209 218 G HA3 -0.260 3.701 3.960 0.002 0.000 0.209 218 G C 0.112 175.050 174.900 0.063 0.000 0.997 218 G CA 0.027 45.145 45.100 0.030 0.000 0.640 218 G HN 0.580 nan 8.290 nan 0.000 0.496 219 S N 1.645 117.377 115.700 0.055 0.000 2.423 219 S HA 0.509 4.981 4.470 0.002 0.000 0.317 219 S C 0.135 174.769 174.600 0.057 0.000 1.065 219 S CA -0.623 57.624 58.200 0.078 0.000 1.111 219 S CB 0.063 63.315 63.200 0.087 0.000 0.968 219 S HN 0.315 nan 8.310 nan 0.000 0.474 220 N N 4.154 122.880 118.700 0.043 0.000 2.431 220 N HA 0.120 4.861 4.740 0.002 0.000 0.265 220 N C -0.638 174.883 175.510 0.019 0.000 1.184 220 N CA 0.319 53.380 53.050 0.017 0.000 0.943 220 N CB 1.010 39.493 38.487 -0.008 0.000 1.080 220 N HN 0.482 nan 8.380 nan 0.000 0.477 221 T N 1.608 116.170 114.554 0.013 0.000 2.812 221 T HA 0.546 4.898 4.350 0.002 0.000 0.282 221 T C 0.309 174.958 174.700 -0.085 0.000 0.990 221 T CA -0.650 61.458 62.100 0.012 0.000 0.960 221 T CB 0.770 69.695 68.868 0.095 0.000 0.948 221 T HN 0.733 nan 8.240 nan 0.000 0.438 222 C N 1.500 120.701 119.300 -0.166 0.000 3.336 222 C HA 0.790 5.251 4.460 0.002 0.000 0.339 222 C C -0.931 173.774 174.990 -0.474 0.000 1.468 222 C CA -1.063 57.766 59.018 -0.315 0.000 1.287 222 C CB 1.175 28.782 27.740 -0.221 0.000 1.682 222 C HN 0.944 nan 8.230 nan 0.000 0.451 223 E N 0.493 120.351 120.200 -0.570 0.000 2.216 223 E HA 0.582 4.933 4.350 0.002 0.000 0.279 223 E C -1.517 174.920 176.600 -0.272 0.000 0.997 223 E CA -0.473 55.597 56.400 -0.550 0.000 0.817 223 E CB 1.021 30.380 29.700 -0.569 0.000 1.096 223 E HN 0.552 nan 8.360 nan 0.000 0.393 224 L N 5.465 126.603 121.223 -0.142 0.000 2.289 224 L HA 0.425 4.766 4.340 0.002 0.000 0.285 224 L C -0.412 176.362 176.870 -0.161 0.000 1.049 224 L CA -0.225 54.541 54.840 -0.123 0.000 0.804 224 L CB 1.293 43.425 42.059 0.121 0.000 1.195 224 L HN 0.530 nan 8.230 nan 0.000 0.428 225 I N 3.717 124.066 120.570 -0.367 0.000 2.406 225 I HA 0.382 4.553 4.170 0.002 0.000 0.290 225 I C -1.076 174.813 176.117 -0.380 0.000 0.999 225 I CA -0.427 60.730 61.300 -0.238 0.000 1.124 225 I CB 1.308 39.195 38.000 -0.189 0.000 1.289 225 I HN 0.314 nan 8.210 nan 0.000 0.441 226 F N 3.904 123.905 119.950 0.086 0.000 2.477 226 F HA 0.435 4.964 4.527 0.002 0.000 0.335 226 F C 0.019 175.848 175.800 0.049 0.000 1.130 226 F CA -0.532 57.527 58.000 0.098 0.000 0.948 226 F CB 1.682 40.738 39.000 0.092 0.000 1.154 226 F HN 0.373 nan 8.300 nan 0.000 0.439 227 E N 3.214 123.526 120.200 0.187 0.000 2.325 227 E HA 0.181 4.532 4.350 0.002 0.000 0.248 227 E C -1.060 175.598 176.600 0.097 0.000 0.912 227 E CA -0.477 55.988 56.400 0.109 0.000 0.782 227 E CB 0.955 30.686 29.700 0.051 0.000 1.264 227 E HN 0.554 nan 8.360 nan 0.000 0.417 228 D N 1.048 121.501 120.400 0.088 0.000 2.772 228 D HA -0.194 4.447 4.640 0.002 0.000 0.233 228 D C -0.468 175.878 176.300 0.078 0.000 1.143 228 D CA 0.617 54.654 54.000 0.061 0.000 0.700 228 D CB -1.135 39.686 40.800 0.036 0.000 1.076 228 D HN 0.372 nan 8.370 nan 0.000 0.430 229 C N 1.360 120.737 119.300 0.127 0.000 2.566 229 C HA 0.211 4.672 4.460 0.002 0.000 0.393 229 C C 0.857 175.891 174.990 0.073 0.000 1.309 229 C CA -0.424 58.687 59.018 0.155 0.000 1.801 229 C CB -0.115 27.824 27.740 0.331 0.000 2.493 229 C HN 0.171 nan 8.230 nan 0.000 0.575 230 K N 6.787 127.234 120.400 0.079 0.000 2.268 230 K HA 0.502 4.823 4.320 0.002 0.000 0.276 230 K C -0.768 175.904 176.600 0.119 0.000 1.080 230 K CA -0.233 56.112 56.287 0.096 0.000 0.910 230 K CB 0.331 32.886 32.500 0.092 0.000 1.163 230 K HN 0.749 nan 8.250 nan 0.000 0.465 231 I N 7.350 127.950 120.570 0.049 0.000 2.354 231 I HA 0.298 4.469 4.170 0.002 0.000 0.292 231 I C -1.996 174.117 176.117 -0.007 0.000 0.989 231 I CA -2.700 58.587 61.300 -0.021 0.000 1.188 231 I CB 1.857 39.727 38.000 -0.217 0.000 1.342 231 I HN 0.506 nan 8.210 nan 0.000 0.457 232 P HA 0.030 nan 4.420 nan 0.000 0.268 232 P C 0.402 177.684 177.300 -0.030 0.000 1.205 232 P CA -0.087 62.822 63.100 -0.320 0.000 0.771 232 P CB 1.226 32.773 31.700 -0.254 0.000 0.858 233 A N 4.059 126.900 122.820 0.034 0.000 2.032 233 A HA -0.179 4.143 4.320 0.002 0.000 0.221 233 A C 2.192 179.849 177.584 0.122 0.000 1.165 233 A CA 2.064 54.254 52.037 0.255 0.000 0.645 233 A CB -1.430 17.701 19.000 0.219 0.000 0.807 233 A HN 0.600 nan 8.150 nan 0.000 0.453 234 A N -0.341 122.501 122.820 0.036 0.000 2.121 234 A HA -0.101 4.220 4.320 0.002 0.000 0.218 234 A C 1.522 179.126 177.584 0.033 0.000 1.154 234 A CA 1.527 53.578 52.037 0.024 0.000 0.679 234 A CB -0.470 18.532 19.000 0.004 0.000 0.795 234 A HN 0.530 nan 8.150 nan 0.000 0.458 235 N N -0.010 118.721 118.700 0.051 0.000 2.322 235 N HA 0.146 4.887 4.740 0.002 0.000 0.194 235 N C 0.382 175.902 175.510 0.018 0.000 1.126 235 N CA 0.048 53.128 53.050 0.051 0.000 0.845 235 N CB -0.211 38.307 38.487 0.051 0.000 0.976 235 N HN 0.738 nan 8.380 nan 0.000 0.475 236 I N -1.500 119.060 120.570 -0.017 0.000 2.496 236 I HA 0.157 4.329 4.170 0.002 0.000 0.285 236 I C -0.087 175.878 176.117 -0.253 0.000 1.080 236 I CA -0.449 60.715 61.300 -0.227 0.000 1.404 236 I CB 0.760 38.561 38.000 -0.332 0.000 1.403 236 I HN -0.208 nan 8.210 nan 0.000 0.539 237 L N 7.699 128.722 121.223 -0.333 0.000 2.313 237 L HA 0.373 4.714 4.340 0.002 0.000 0.282 237 L C 1.165 177.860 176.870 -0.291 0.000 1.092 237 L CA 1.079 55.754 54.840 -0.276 0.000 0.831 237 L CB 0.514 42.401 42.059 -0.287 0.000 1.159 237 L HN 1.178 nan 8.230 nan 0.000 0.442 238 G N 3.756 112.372 108.800 -0.306 0.000 2.609 238 G HA2 -0.236 3.725 3.960 0.002 0.000 0.288 238 G HA3 -0.236 3.725 3.960 0.002 0.000 0.288 238 G C -0.127 174.344 174.900 -0.714 0.000 1.211 238 G CA -0.178 44.653 45.100 -0.449 0.000 0.963 238 G HN 0.669 nan 8.290 nan 0.000 0.541 239 H N 1.067 120.059 119.070 -0.130 0.000 2.895 239 H HA 0.523 5.081 4.556 0.002 0.000 0.373 239 H C -0.191 175.048 175.328 -0.149 0.000 1.174 239 H CA -0.233 55.744 56.048 -0.118 0.000 1.144 239 H CB 1.657 31.362 29.762 -0.096 0.000 1.793 239 H HN 0.746 nan 8.280 nan 0.000 0.551 240 E N 1.145 121.348 120.200 0.006 0.000 2.415 240 E HA -0.066 4.285 4.350 0.002 0.000 0.263 240 E C -0.221 176.370 176.600 -0.014 0.000 0.995 240 E CA 0.354 56.723 56.400 -0.052 0.000 0.915 240 E CB 0.220 29.947 29.700 0.045 0.000 0.951 240 E HN 0.768 nan 8.360 nan 0.000 0.449 241 N N 2.437 121.112 118.700 -0.042 0.000 2.929 241 N HA -0.224 4.517 4.740 0.002 0.000 0.234 241 N C -0.502 175.012 175.510 0.005 0.000 0.908 241 N CA 1.453 54.500 53.050 -0.005 0.000 0.993 241 N CB -0.506 37.993 38.487 0.019 0.000 1.075 241 N HN 0.470 nan 8.380 nan 0.000 0.603 242 K N 0.053 120.456 120.400 0.004 0.000 2.965 242 K HA 0.288 4.609 4.320 0.002 0.000 0.216 242 K C 1.252 177.886 176.600 0.056 0.000 1.164 242 K CA 0.259 56.561 56.287 0.025 0.000 1.153 242 K CB 0.691 33.193 32.500 0.004 0.000 1.045 242 K HN 0.320 nan 8.250 nan 0.000 0.460 243 G N -0.126 108.703 108.800 0.049 0.000 2.656 243 G HA2 -0.111 3.851 3.960 0.002 0.000 0.211 243 G HA3 -0.111 3.851 3.960 0.002 0.000 0.211 243 G C 1.235 176.237 174.900 0.170 0.000 1.137 243 G CA -0.124 45.034 45.100 0.096 0.000 0.802 243 G HN 0.221 nan 8.290 nan 0.000 0.527 244 V N 0.176 120.152 119.914 0.104 0.000 2.469 244 V HA -0.212 3.910 4.120 0.002 0.000 0.251 244 V C 2.173 178.296 176.094 0.048 0.000 1.064 244 V CA 2.042 64.362 62.300 0.034 0.000 1.066 244 V CB -0.455 31.382 31.823 0.023 0.000 0.667 244 V HN 0.499 nan 8.190 nan 0.000 0.461 245 Y N 0.903 121.199 120.300 -0.006 0.000 2.114 245 Y HA -0.215 4.336 4.550 0.002 0.000 0.284 245 Y C 2.489 178.394 175.900 0.008 0.000 1.143 245 Y CA 2.866 60.964 58.100 -0.004 0.000 1.135 245 Y CB -0.444 38.022 38.460 0.009 0.000 0.980 245 Y HN 0.256 nan 8.280 nan 0.000 0.499 246 V N -0.937 119.164 119.914 0.310 0.000 2.469 246 V HA -0.235 3.886 4.120 0.002 0.000 0.251 246 V C 2.138 178.314 176.094 0.136 0.000 1.064 246 V CA 1.812 64.246 62.300 0.225 0.000 1.066 246 V CB -1.266 30.677 31.823 0.198 0.000 0.667 246 V HN 0.458 nan 8.190 nan 0.000 0.461 247 L N -0.376 120.893 121.223 0.077 0.000 2.005 247 L HA -0.034 4.307 4.340 0.002 0.000 0.207 247 L C 2.518 179.286 176.870 -0.170 0.000 1.072 247 L CA 2.386 57.108 54.840 -0.196 0.000 0.744 247 L CB -0.702 41.025 42.059 -0.553 0.000 0.895 247 L HN 0.197 nan 8.230 nan 0.000 0.433 248 M N -0.250 119.245 119.600 -0.176 0.000 2.086 248 M HA -0.143 4.338 4.480 0.002 0.000 0.261 248 M C 2.528 178.709 176.300 -0.199 0.000 1.067 248 M CA 1.969 57.151 55.300 -0.196 0.000 1.116 248 M CB -1.671 30.790 32.600 -0.232 0.000 1.348 248 M HN 0.597 nan 8.290 nan 0.000 0.407 249 S N -0.159 115.398 115.700 -0.237 0.000 2.382 249 S HA -0.075 4.397 4.470 0.002 0.000 0.228 249 S C 2.108 176.643 174.600 -0.108 0.000 1.027 249 S CA 1.336 59.419 58.200 -0.194 0.000 0.991 249 S CB -1.382 61.706 63.200 -0.185 0.000 0.823 249 S HN 0.542 nan 8.310 nan 0.000 0.469 250 G N 1.524 110.286 108.800 -0.064 0.000 2.421 250 G HA2 0.001 3.963 3.960 0.002 0.000 0.217 250 G HA3 0.001 3.963 3.960 0.002 0.000 0.217 250 G C 1.298 176.158 174.900 -0.066 0.000 1.143 250 G CA 0.609 45.688 45.100 -0.034 0.000 0.784 250 G HN 0.394 nan 8.290 nan 0.000 0.541 251 L N 1.323 122.493 121.223 -0.088 0.000 2.013 251 L HA -0.104 4.237 4.340 0.002 0.000 0.212 251 L C 2.414 179.221 176.870 -0.104 0.000 1.073 251 L CA 1.826 56.611 54.840 -0.091 0.000 0.753 251 L CB -0.502 41.493 42.059 -0.107 0.000 0.890 251 L HN 0.146 nan 8.230 nan 0.000 0.432 252 D N -0.885 119.438 120.400 -0.128 0.000 2.084 252 D HA -0.169 4.473 4.640 0.002 0.000 0.194 252 D C 2.238 178.426 176.300 -0.186 0.000 0.990 252 D CA 1.006 54.917 54.000 -0.148 0.000 0.826 252 D CB -0.262 40.443 40.800 -0.159 0.000 0.971 252 D HN 0.116 nan 8.370 nan 0.000 0.453 253 L N 1.095 122.185 121.223 -0.221 0.000 2.131 253 L HA -0.120 4.221 4.340 0.002 0.000 0.210 253 L C 2.270 179.004 176.870 -0.226 0.000 1.092 253 L CA 1.242 55.884 54.840 -0.329 0.000 0.759 253 L CB -1.260 40.596 42.059 -0.338 0.000 0.903 253 L HN 0.201 nan 8.230 nan 0.000 0.435 254 E N 0.224 120.344 120.200 -0.134 0.000 2.047 254 E HA -0.209 4.142 4.350 0.002 0.000 0.191 254 E C 2.309 178.861 176.600 -0.079 0.000 0.987 254 E CA 0.960 57.312 56.400 -0.080 0.000 0.799 254 E CB 0.135 29.813 29.700 -0.037 0.000 0.752 254 E HN 0.385 nan 8.360 nan 0.000 0.449 255 R N 0.073 120.520 120.500 -0.089 0.000 2.075 255 R HA -0.125 4.216 4.340 0.002 0.000 0.232 255 R C 2.554 178.786 176.300 -0.114 0.000 1.126 255 R CA 1.156 57.209 56.100 -0.079 0.000 0.963 255 R CB -0.375 29.877 30.300 -0.079 0.000 0.858 255 R HN 0.215 nan 8.270 nan 0.000 0.435 256 L N 0.514 121.643 121.223 -0.156 0.000 2.017 256 L HA -0.125 4.217 4.340 0.002 0.000 0.208 256 L C 1.949 178.731 176.870 -0.148 0.000 1.073 256 L CA 1.674 56.411 54.840 -0.171 0.000 0.745 256 L CB -0.220 41.700 42.059 -0.231 0.000 0.894 256 L HN -0.083 nan 8.230 nan 0.000 0.432 257 V N -0.831 118.982 119.914 -0.169 0.000 2.591 257 V HA -0.167 3.955 4.120 0.002 0.000 0.249 257 V C 2.310 178.328 176.094 -0.127 0.000 1.053 257 V CA 0.983 63.181 62.300 -0.170 0.000 1.068 257 V CB -0.491 31.156 31.823 -0.294 0.000 0.689 257 V HN 0.319 nan 8.190 nan 0.000 0.462 258 L N 0.593 121.759 121.223 -0.096 0.000 2.551 258 L HA 0.121 4.462 4.340 0.002 0.000 0.228 258 L C 2.389 179.128 176.870 -0.218 0.000 1.153 258 L CA 1.417 56.220 54.840 -0.062 0.000 0.851 258 L CB -1.028 41.070 42.059 0.066 0.000 0.959 258 L HN 0.272 nan 8.230 nan 0.000 0.451 259 A N -0.572 122.143 122.820 -0.176 0.000 2.121 259 A HA -0.016 4.305 4.320 0.002 0.000 0.218 259 A C 2.375 179.849 177.584 -0.183 0.000 1.154 259 A CA 1.208 53.127 52.037 -0.196 0.000 0.679 259 A CB -0.909 18.014 19.000 -0.128 0.000 0.795 259 A HN 0.410 nan 8.150 nan 0.000 0.458 260 G N -0.402 108.324 108.800 -0.123 0.000 2.443 260 G HA2 0.081 4.042 3.960 0.002 0.000 0.219 260 G HA3 0.081 4.042 3.960 0.002 0.000 0.219 260 G C 1.404 176.243 174.900 -0.102 0.000 1.131 260 G CA 1.117 46.187 45.100 -0.050 0.000 0.775 260 G HN 0.614 nan 8.290 nan 0.000 0.547 261 G N 1.724 110.366 108.800 -0.263 0.000 2.511 261 G HA2 -0.130 3.831 3.960 0.002 0.000 0.216 261 G HA3 -0.130 3.831 3.960 0.002 0.000 0.216 261 G C 0.037 174.783 174.900 -0.257 0.000 1.218 261 G CA 1.208 46.130 45.100 -0.297 0.000 0.788 261 G HN 0.374 nan 8.290 nan 0.000 0.560 262 P HA -0.065 nan 4.420 nan 0.000 0.216 262 P C 1.922 179.173 177.300 -0.080 0.000 1.150 262 P CA 0.628 63.624 63.100 -0.174 0.000 0.843 262 P CB -0.042 31.541 31.700 -0.195 0.000 0.787 263 L N -0.991 120.185 121.223 -0.079 0.000 2.056 263 L HA -0.041 4.300 4.340 0.002 0.000 0.207 263 L C 2.530 179.389 176.870 -0.018 0.000 1.078 263 L CA 2.239 57.062 54.840 -0.029 0.000 0.749 263 L CB -1.785 40.284 42.059 0.018 0.000 0.901 263 L HN 0.002 nan 8.230 nan 0.000 0.433 264 G N -1.315 107.481 108.800 -0.008 0.000 2.403 264 G HA2 -0.158 3.803 3.960 0.002 0.000 0.216 264 G HA3 -0.158 3.803 3.960 0.002 0.000 0.216 264 G C 1.687 176.567 174.900 -0.033 0.000 1.154 264 G CA 0.479 45.581 45.100 0.004 0.000 0.784 264 G HN 0.282 nan 8.290 nan 0.000 0.538 265 L N -0.218 120.990 121.223 -0.026 0.000 2.027 265 L HA -0.015 4.326 4.340 0.002 0.000 0.206 265 L C 3.106 179.864 176.870 -0.187 0.000 1.074 265 L CA 1.044 55.839 54.840 -0.074 0.000 0.745 265 L CB -0.275 41.816 42.059 0.053 0.000 0.898 265 L HN 0.208 nan 8.230 nan 0.000 0.433 266 M N -1.004 118.537 119.600 -0.099 0.000 2.108 266 M HA -0.269 4.212 4.480 0.002 0.000 0.261 266 M C 2.348 178.584 176.300 -0.107 0.000 1.066 266 M CA 1.679 56.925 55.300 -0.090 0.000 1.107 266 M CB -0.332 32.240 32.600 -0.047 0.000 1.356 266 M HN 0.197 nan 8.290 nan 0.000 0.406 267 Q N 0.530 120.276 119.800 -0.090 0.000 2.170 267 Q HA -0.085 4.256 4.340 0.002 0.000 0.203 267 Q C 1.847 177.774 176.000 -0.121 0.000 0.976 267 Q CA 2.152 57.915 55.803 -0.067 0.000 0.858 267 Q CB -0.309 28.410 28.738 -0.032 0.000 0.907 267 Q HN 0.483 nan 8.270 nan 0.000 0.433 268 A N -0.201 122.479 122.820 -0.234 0.000 1.930 268 A HA -0.090 4.232 4.320 0.002 0.000 0.217 268 A C 2.172 179.490 177.584 -0.444 0.000 1.175 268 A CA 1.665 53.485 52.037 -0.362 0.000 0.627 268 A CB -1.041 17.614 19.000 -0.575 0.000 0.815 268 A HN 0.473 nan 8.150 nan 0.000 0.443 269 V N -1.727 117.861 119.914 -0.543 0.000 2.358 269 V HA -0.155 3.966 4.120 0.002 0.000 0.246 269 V C 2.200 178.331 176.094 0.061 0.000 1.047 269 V CA 1.802 63.978 62.300 -0.206 0.000 1.035 269 V CB -0.910 30.854 31.823 -0.099 0.000 0.658 269 V HN 0.443 nan 8.190 nan 0.000 0.452 270 L N 0.266 121.493 121.223 0.006 0.000 2.046 270 L HA -0.149 4.192 4.340 0.002 0.000 0.208 270 L C 2.643 179.540 176.870 0.045 0.000 1.077 270 L CA 2.153 57.026 54.840 0.056 0.000 0.747 270 L CB -0.956 41.132 42.059 0.048 0.000 0.896 270 L HN 0.329 nan 8.230 nan 0.000 0.432 271 D N -0.909 119.474 120.400 -0.028 0.000 2.228 271 D HA -0.192 4.450 4.640 0.002 0.000 0.203 271 D C 1.877 178.096 176.300 -0.135 0.000 0.988 271 D CA 1.462 55.389 54.000 -0.122 0.000 0.864 271 D CB -0.054 40.597 40.800 -0.249 0.000 0.928 271 D HN 0.521 nan 8.370 nan 0.000 0.469 272 H N -1.451 117.733 119.070 0.190 0.000 2.460 272 H HA 0.144 4.701 4.556 0.002 0.000 0.297 272 H C 2.053 177.677 175.328 0.494 0.000 1.023 272 H CA 1.153 57.411 56.048 0.350 0.000 1.321 272 H CB 0.052 30.032 29.762 0.363 0.000 1.455 272 H HN -0.077 nan 8.280 nan 0.000 0.539 273 T N 2.079 116.975 114.554 0.570 0.000 2.643 273 T HA -0.136 4.215 4.350 0.002 0.000 0.264 273 T C 1.960 176.792 174.700 0.220 0.000 1.045 273 T CA 1.333 63.726 62.100 0.489 0.000 1.155 273 T CB -0.161 68.928 68.868 0.369 0.000 0.863 273 T HN 0.102 nan 8.240 nan 0.000 0.420 274 I N 2.151 122.781 120.570 0.100 0.000 2.087 274 I HA -0.149 4.023 4.170 0.002 0.000 0.240 274 I C -0.323 175.673 176.117 -0.202 0.000 1.054 274 I CA 1.601 62.845 61.300 -0.093 0.000 1.311 274 I CB -2.633 35.290 38.000 -0.127 0.000 1.024 274 I HN 0.261 nan 8.210 nan 0.000 0.402 275 P HA -0.207 nan 4.420 nan 0.000 0.221 275 P C 1.855 179.199 177.300 0.073 0.000 1.150 275 P CA 1.469 64.550 63.100 -0.032 0.000 0.800 275 P CB -0.264 31.462 31.700 0.044 0.000 0.787 276 Y N 1.283 121.562 120.300 -0.034 0.000 2.145 276 Y HA -0.129 4.422 4.550 0.002 0.000 0.286 276 Y C 2.162 177.998 175.900 -0.106 0.000 1.145 276 Y CA 1.117 59.127 58.100 -0.150 0.000 1.148 276 Y CB -1.227 36.891 38.460 -0.569 0.000 0.981 276 Y HN -0.264 nan 8.280 nan 0.000 0.507 277 L N -0.228 120.944 121.223 -0.084 0.000 2.261 277 L HA -0.213 4.128 4.340 0.002 0.000 0.216 277 L C 1.279 178.237 176.870 0.147 0.000 1.114 277 L CA 1.667 56.497 54.840 -0.016 0.000 0.777 277 L CB -1.103 41.039 42.059 0.138 0.000 0.910 277 L HN 0.292 nan 8.230 nan 0.000 0.440 278 H N -2.801 116.191 119.070 -0.129 0.000 2.505 278 H HA 0.345 4.902 4.556 0.002 0.000 0.289 278 H C 1.309 176.592 175.328 -0.074 0.000 1.052 278 H CA -0.028 55.969 56.048 -0.085 0.000 1.156 278 H CB 0.400 30.128 29.762 -0.057 0.000 1.507 278 H HN -0.001 nan 8.280 nan 0.000 0.548 279 V N -0.955 118.937 119.914 -0.036 0.000 3.103 279 V HA 0.111 4.232 4.120 0.002 0.000 0.229 279 V C 0.819 176.821 176.094 -0.154 0.000 1.304 279 V CA -0.186 62.079 62.300 -0.058 0.000 1.298 279 V CB 0.313 32.137 31.823 0.003 0.000 1.093 279 V HN 0.032 nan 8.190 nan 0.000 0.489 280 R N 2.406 122.671 120.500 -0.392 0.000 2.442 280 R HA 0.218 4.559 4.340 0.002 0.000 0.291 280 R C -0.394 175.789 176.300 -0.196 0.000 1.069 280 R CA 0.662 56.526 56.100 -0.393 0.000 1.022 280 R CB 0.005 29.805 30.300 -0.835 0.000 0.976 280 R HN 0.501 nan 8.270 nan 0.000 0.443 281 E N 2.398 122.539 120.200 -0.099 0.000 2.234 281 E HA 0.635 4.986 4.350 0.002 0.000 0.266 281 E C -1.333 175.266 176.600 -0.001 0.000 0.877 281 E CA -1.023 55.363 56.400 -0.024 0.000 0.758 281 E CB 2.097 31.780 29.700 -0.028 0.000 1.170 281 E HN 0.697 nan 8.360 nan 0.000 0.415 282 A N 2.136 125.022 122.820 0.110 0.000 2.414 282 A HA 0.638 4.959 4.320 0.002 0.000 0.306 282 A C -0.695 177.036 177.584 0.244 0.000 1.054 282 A CA -0.650 51.391 52.037 0.006 0.000 0.724 282 A CB 0.211 19.191 19.000 -0.034 0.000 1.267 282 A HN 0.691 nan 8.150 nan 0.000 0.418 283 F N 0.617 120.637 119.950 0.116 0.000 3.074 283 F HA -0.205 4.324 4.527 0.003 0.000 0.289 283 F C 1.614 177.492 175.800 0.130 0.000 0.863 283 F CA 1.687 59.764 58.000 0.130 0.000 1.121 283 F CB -1.411 37.690 39.000 0.169 0.000 1.169 283 F HN 2.070 nan 8.300 nan 0.000 0.570 284 G N -0.683 108.214 108.800 0.162 0.000 2.176 284 G HA2 -0.193 3.768 3.960 0.002 0.000 0.253 284 G HA3 -0.193 3.768 3.960 0.002 0.000 0.253 284 G C 0.042 174.953 174.900 0.018 0.000 0.979 284 G CA 0.409 45.556 45.100 0.078 0.000 0.641 284 G HN 1.055 nan 8.290 nan 0.000 0.530 285 Q N -0.979 118.842 119.800 0.036 0.000 2.534 285 Q HA 0.632 4.973 4.340 0.002 0.000 0.290 285 Q C -0.878 175.079 176.000 -0.071 0.000 0.991 285 Q CA -1.229 54.505 55.803 -0.114 0.000 0.783 285 Q CB 1.094 29.646 28.738 -0.310 0.000 1.470 285 Q HN 0.167 nan 8.270 nan 0.000 0.406 286 K N 1.638 121.985 120.400 -0.088 0.000 2.472 286 K HA 0.037 4.359 4.320 0.002 0.000 0.280 286 K C 1.290 177.875 176.600 -0.026 0.000 1.028 286 K CA 0.325 56.602 56.287 -0.017 0.000 1.045 286 K CB 0.246 32.775 32.500 0.050 0.000 0.902 286 K HN 0.620 nan 8.250 nan 0.000 0.478 287 I N -0.056 120.561 120.570 0.078 0.000 2.502 287 I HA -0.176 3.995 4.170 0.002 0.000 0.258 287 I C 1.552 177.777 176.117 0.181 0.000 1.172 287 I CA 1.571 63.051 61.300 0.301 0.000 1.430 287 I CB -0.450 37.668 38.000 0.197 0.000 1.086 287 I HN 0.646 nan 8.210 nan 0.000 0.440 288 G N -0.191 108.599 108.800 -0.016 0.000 2.776 288 G HA2 -0.088 3.873 3.960 0.002 0.000 0.209 288 G HA3 -0.088 3.873 3.960 0.002 0.000 0.209 288 G C 1.311 176.038 174.900 -0.290 0.000 1.145 288 G CA 0.140 45.182 45.100 -0.097 0.000 0.791 288 G HN 0.552 nan 8.290 nan 0.000 0.530 289 H N -0.876 118.011 119.070 -0.305 0.000 2.592 289 H HA 0.186 4.744 4.556 0.002 0.000 0.265 289 H C 0.021 175.149 175.328 -0.333 0.000 0.955 289 H CA -0.222 55.606 56.048 -0.368 0.000 1.175 289 H CB 0.382 29.862 29.762 -0.470 0.000 1.433 289 H HN 0.223 nan 8.280 nan 0.000 0.537 290 F N 1.824 121.806 119.950 0.054 0.000 2.443 290 F HA 0.056 4.584 4.527 0.002 0.000 0.353 290 F C 1.913 177.717 175.800 0.007 0.000 1.101 290 F CA -0.114 57.901 58.000 0.025 0.000 1.226 290 F CB 0.907 39.921 39.000 0.023 0.000 1.140 290 F HN -0.051 nan 8.300 nan 0.000 0.557 291 Q N 1.186 121.098 119.800 0.186 0.000 2.096 291 Q HA -0.220 4.121 4.340 0.002 0.000 0.208 291 Q C 2.056 178.110 176.000 0.090 0.000 0.993 291 Q CA 1.500 57.363 55.803 0.099 0.000 0.862 291 Q CB -0.249 28.532 28.738 0.072 0.000 0.915 291 Q HN 0.581 nan 8.270 nan 0.000 0.416 292 L N 0.051 121.334 121.223 0.101 0.000 2.079 292 L HA -0.201 4.140 4.340 0.002 0.000 0.210 292 L C 2.258 179.180 176.870 0.086 0.000 1.081 292 L CA 1.642 56.526 54.840 0.073 0.000 0.752 292 L CB -0.619 41.468 42.059 0.046 0.000 0.896 292 L HN 0.318 nan 8.230 nan 0.000 0.433 293 M N -1.536 118.138 119.600 0.123 0.000 2.156 293 M HA -0.141 4.340 4.480 0.002 0.000 0.264 293 M C 2.176 178.525 176.300 0.083 0.000 1.067 293 M CA 1.297 56.666 55.300 0.115 0.000 1.131 293 M CB -1.078 31.614 32.600 0.153 0.000 1.368 293 M HN 0.339 nan 8.290 nan 0.000 0.416 294 Q N -0.406 119.431 119.800 0.063 0.000 2.226 294 Q HA -0.087 4.254 4.340 0.002 0.000 0.204 294 Q C 2.097 178.123 176.000 0.043 0.000 0.975 294 Q CA 1.359 57.182 55.803 0.032 0.000 0.866 294 Q CB -0.388 28.355 28.738 0.007 0.000 0.915 294 Q HN 0.666 nan 8.270 nan 0.000 0.440 295 G N 1.071 109.902 108.800 0.052 0.000 2.403 295 G HA2 -0.191 3.770 3.960 0.002 0.000 0.216 295 G HA3 -0.191 3.770 3.960 0.002 0.000 0.216 295 G C 1.426 176.362 174.900 0.061 0.000 1.154 295 G CA 0.264 45.395 45.100 0.051 0.000 0.784 295 G HN 0.053 nan 8.290 nan 0.000 0.538 296 K N 0.270 120.711 120.400 0.068 0.000 2.009 296 K HA 0.002 4.324 4.320 0.002 0.000 0.210 296 K C 2.584 179.236 176.600 0.087 0.000 1.049 296 K CA 1.052 57.386 56.287 0.078 0.000 0.929 296 K CB -0.617 31.937 32.500 0.090 0.000 0.714 296 K HN 0.335 nan 8.250 nan 0.000 0.440 297 M N 0.395 120.045 119.600 0.083 0.000 2.082 297 M HA -0.211 4.270 4.480 0.002 0.000 0.258 297 M C 2.415 178.779 176.300 0.108 0.000 1.069 297 M CA 1.975 57.324 55.300 0.082 0.000 1.102 297 M CB -0.537 32.090 32.600 0.045 0.000 1.336 297 M HN 0.180 nan 8.290 nan 0.000 0.404 298 A N 0.243 123.118 122.820 0.091 0.000 1.908 298 A HA -0.202 4.119 4.320 0.002 0.000 0.218 298 A C 1.751 179.419 177.584 0.140 0.000 1.181 298 A CA 2.103 54.214 52.037 0.123 0.000 0.627 298 A CB -0.733 18.316 19.000 0.082 0.000 0.818 298 A HN 0.436 nan 8.150 nan 0.000 0.445 299 D N -0.523 119.936 120.400 0.098 0.000 2.123 299 D HA -0.085 4.557 4.640 0.002 0.000 0.200 299 D C 2.076 178.421 176.300 0.075 0.000 0.976 299 D CA 1.391 55.436 54.000 0.075 0.000 0.831 299 D CB -0.325 40.509 40.800 0.057 0.000 0.974 299 D HN 0.518 nan 8.370 nan 0.000 0.469 300 M N -0.601 119.056 119.600 0.095 0.000 2.132 300 M HA -0.153 4.328 4.480 0.002 0.000 0.263 300 M C 2.214 178.576 176.300 0.104 0.000 1.065 300 M CA 1.074 56.426 55.300 0.088 0.000 1.122 300 M CB -0.368 32.294 32.600 0.102 0.000 1.365 300 M HN 0.004 nan 8.290 nan 0.000 0.411 301 Y N 1.589 121.897 120.300 0.013 0.000 2.181 301 Y HA -0.241 4.310 4.550 0.002 0.000 0.288 301 Y C 2.738 178.641 175.900 0.004 0.000 1.146 301 Y CA 2.089 60.192 58.100 0.005 0.000 1.164 301 Y CB -0.614 37.849 38.460 0.005 0.000 0.982 301 Y HN 0.375 nan 8.280 nan 0.000 0.515 302 T N -2.074 112.460 114.554 -0.034 0.000 2.857 302 T HA -0.083 4.268 4.350 0.002 0.000 0.266 302 T C 1.968 176.607 174.700 -0.102 0.000 1.048 302 T CA 1.162 63.190 62.100 -0.121 0.000 1.139 302 T CB -0.364 68.507 68.868 0.004 0.000 0.874 302 T HN 0.297 nan 8.240 nan 0.000 0.455 303 R N 0.358 120.833 120.500 -0.042 0.000 2.081 303 R HA 0.139 4.481 4.340 0.002 0.000 0.235 303 R C 2.586 178.861 176.300 -0.041 0.000 1.131 303 R CA 1.125 57.213 56.100 -0.019 0.000 0.960 303 R CB -0.575 29.713 30.300 -0.019 0.000 0.856 303 R HN 0.320 nan 8.270 nan 0.000 0.436 304 L N 0.387 121.559 121.223 -0.086 0.000 2.017 304 L HA -0.190 4.151 4.340 0.002 0.000 0.208 304 L C 2.084 178.852 176.870 -0.170 0.000 1.073 304 L CA 1.559 56.335 54.840 -0.106 0.000 0.745 304 L CB -0.173 41.828 42.059 -0.096 0.000 0.894 304 L HN 0.272 nan 8.230 nan 0.000 0.432 305 M N -0.267 119.158 119.600 -0.292 0.000 2.117 305 M HA -0.140 4.341 4.480 0.002 0.000 0.262 305 M C 2.497 178.684 176.300 -0.189 0.000 1.065 305 M CA 1.760 56.871 55.300 -0.315 0.000 1.114 305 M CB -1.623 30.685 32.600 -0.485 0.000 1.361 305 M HN 0.339 nan 8.290 nan 0.000 0.408 306 A N -0.402 122.350 122.820 -0.114 0.000 1.877 306 A HA -0.177 4.144 4.320 0.002 0.000 0.216 306 A C 2.546 180.153 177.584 0.039 0.000 1.186 306 A CA 1.880 53.898 52.037 -0.032 0.000 0.620 306 A CB -1.278 17.746 19.000 0.040 0.000 0.822 306 A HN 0.569 nan 8.150 nan 0.000 0.443 307 C N -1.443 117.912 119.300 0.092 0.000 2.440 307 C HA -0.017 4.445 4.460 0.002 0.000 0.278 307 C C 2.791 177.796 174.990 0.024 0.000 1.295 307 C CA 1.196 60.310 59.018 0.160 0.000 1.738 307 C CB -1.300 26.521 27.740 0.135 0.000 1.987 307 C HN 0.746 nan 8.230 nan 0.000 0.492 308 R N 0.907 121.330 120.500 -0.128 0.000 2.083 308 R HA -0.151 4.190 4.340 0.002 0.000 0.237 308 R C 2.350 178.352 176.300 -0.496 0.000 1.137 308 R CA 1.727 57.595 56.100 -0.387 0.000 0.951 308 R CB -0.288 29.739 30.300 -0.455 0.000 0.851 308 R HN 0.498 nan 8.270 nan 0.000 0.434 309 Q N -0.657 118.982 119.800 -0.268 0.000 2.079 309 Q HA -0.199 4.142 4.340 0.002 0.000 0.200 309 Q C 1.912 177.946 176.000 0.057 0.000 0.974 309 Q CA 1.274 56.998 55.803 -0.132 0.000 0.840 309 Q CB -0.774 27.914 28.738 -0.084 0.000 0.898 309 Q HN 0.415 nan 8.270 nan 0.000 0.430 310 Y N 1.437 121.687 120.300 -0.085 0.000 2.097 310 Y HA -0.188 4.364 4.550 0.002 0.000 0.282 310 Y C 2.355 178.263 175.900 0.013 0.000 1.152 310 Y CA 0.955 59.025 58.100 -0.051 0.000 1.136 310 Y CB -0.692 37.717 38.460 -0.085 0.000 0.975 310 Y HN -0.042 nan 8.280 nan 0.000 0.498 311 V N -0.214 119.725 119.914 0.043 0.000 2.427 311 V HA -0.263 3.859 4.120 0.002 0.000 0.248 311 V C 2.111 178.324 176.094 0.198 0.000 1.051 311 V CA 1.790 64.094 62.300 0.005 0.000 1.048 311 V CB -0.709 31.128 31.823 0.023 0.000 0.666 311 V HN 0.427 nan 8.190 nan 0.000 0.456 312 Y N 1.044 121.348 120.300 0.008 0.000 2.145 312 Y HA -0.132 4.420 4.550 0.002 0.000 0.286 312 Y C 2.532 178.452 175.900 0.034 0.000 1.145 312 Y CA 1.737 59.851 58.100 0.023 0.000 1.148 312 Y CB -1.073 37.403 38.460 0.028 0.000 0.981 312 Y HN 0.379 nan 8.280 nan 0.000 0.507 313 N N -0.401 118.434 118.700 0.226 0.000 2.188 313 N HA -0.126 4.616 4.740 0.002 0.000 0.184 313 N C 2.020 177.598 175.510 0.114 0.000 1.018 313 N CA 1.187 54.325 53.050 0.146 0.000 0.858 313 N CB -0.653 37.910 38.487 0.127 0.000 0.989 313 N HN 0.127 nan 8.380 nan 0.000 0.426 314 V N 1.096 121.070 119.914 0.100 0.000 2.427 314 V HA -0.144 3.977 4.120 0.002 0.000 0.248 314 V C 2.295 178.422 176.094 0.055 0.000 1.051 314 V CA 1.679 64.014 62.300 0.059 0.000 1.048 314 V CB -0.941 30.861 31.823 -0.034 0.000 0.666 314 V HN 0.292 nan 8.190 nan 0.000 0.456 315 A N -0.202 122.653 122.820 0.058 0.000 1.902 315 A HA -0.224 4.098 4.320 0.002 0.000 0.217 315 A C 2.303 179.948 177.584 0.102 0.000 1.181 315 A CA 1.868 53.950 52.037 0.075 0.000 0.623 315 A CB -0.425 18.610 19.000 0.059 0.000 0.818 315 A HN 0.516 nan 8.150 nan 0.000 0.443 316 K N -0.348 120.102 120.400 0.083 0.000 2.063 316 K HA -0.119 4.203 4.320 0.002 0.000 0.208 316 K C 2.263 178.913 176.600 0.084 0.000 1.048 316 K CA 1.226 57.557 56.287 0.073 0.000 0.928 316 K CB -0.337 32.203 32.500 0.066 0.000 0.713 316 K HN 0.451 nan 8.250 nan 0.000 0.442 317 A N 0.836 123.711 122.820 0.092 0.000 1.969 317 A HA -0.159 4.163 4.320 0.002 0.000 0.218 317 A C 2.365 180.041 177.584 0.152 0.000 1.169 317 A CA 1.292 53.396 52.037 0.111 0.000 0.635 317 A CB -0.799 18.268 19.000 0.112 0.000 0.810 317 A HN 0.398 nan 8.150 nan 0.000 0.445 318 c N -0.347 118.336 118.600 0.138 0.000 2.446 318 c HA -0.066 4.505 4.570 0.002 0.000 0.277 318 c C 2.138 176.344 174.090 0.193 0.000 1.275 318 c CA 1.038 57.456 56.329 0.148 0.000 1.727 318 c CB -1.066 41.515 42.510 0.118 0.000 2.010 318 c HN 0.598 nan 8.230 nan 0.000 0.486 319 D N 0.586 121.094 120.400 0.180 0.000 2.309 319 D HA -0.073 4.568 4.640 0.002 0.000 0.212 319 D C 1.962 178.309 176.300 0.080 0.000 0.968 319 D CA 0.889 54.957 54.000 0.114 0.000 0.882 319 D CB -0.407 40.430 40.800 0.061 0.000 0.918 319 D HN 0.516 nan 8.370 nan 0.000 0.503 320 E N -0.562 119.694 120.200 0.093 0.000 2.474 320 E HA 0.149 4.500 4.350 0.002 0.000 0.194 320 E C 1.323 177.978 176.600 0.092 0.000 1.041 320 E CA 0.342 56.789 56.400 0.079 0.000 0.874 320 E CB 0.585 30.331 29.700 0.076 0.000 0.914 320 E HN 0.289 nan 8.360 nan 0.000 0.498 321 G N 1.519 110.383 108.800 0.108 0.000 2.134 321 G HA2 -0.258 3.703 3.960 0.002 0.000 0.209 321 G HA3 -0.258 3.703 3.960 0.002 0.000 0.209 321 G C -0.075 174.880 174.900 0.093 0.000 0.993 321 G CA 0.178 45.333 45.100 0.091 0.000 0.669 321 G HN 0.415 nan 8.290 nan 0.000 0.519 322 H N -0.205 118.888 119.070 0.037 0.000 2.697 322 H HA 0.655 5.213 4.556 0.002 0.000 0.270 322 H C -0.106 175.228 175.328 0.010 0.000 1.188 322 H CA -0.339 55.722 56.048 0.021 0.000 1.322 322 H CB 0.233 30.007 29.762 0.020 0.000 1.405 322 H HN 0.284 nan 8.280 nan 0.000 0.502 323 c N 2.763 121.214 118.600 -0.249 0.000 2.614 323 c HA 0.790 5.362 4.570 0.002 0.000 0.320 323 c C -0.456 173.481 174.090 -0.255 0.000 1.200 323 c CA -0.382 55.842 56.329 -0.175 0.000 1.700 323 c CB 1.462 43.898 42.510 -0.123 0.000 2.275 323 c HN 0.955 nan 8.230 nan 0.000 0.492 324 T N -1.237 113.215 114.554 -0.171 0.000 2.932 324 T HA 0.603 4.955 4.350 0.002 0.000 0.318 324 T C 0.362 174.983 174.700 -0.132 0.000 1.265 324 T CA 0.073 62.078 62.100 -0.159 0.000 1.036 324 T CB 1.448 70.238 68.868 -0.130 0.000 1.209 324 T HN 0.812 nan 8.240 nan 0.000 0.484 325 A N 2.332 125.071 122.820 -0.135 0.000 1.858 325 A HA -0.061 4.261 4.320 0.002 0.000 0.216 325 A C 2.198 179.714 177.584 -0.113 0.000 1.190 325 A CA 1.993 53.954 52.037 -0.126 0.000 0.617 325 A CB -0.919 18.006 19.000 -0.125 0.000 0.827 325 A HN 1.047 nan 8.150 nan 0.000 0.443 326 K N -0.748 119.576 120.400 -0.127 0.000 2.063 326 K HA -0.206 4.115 4.320 0.002 0.000 0.208 326 K C 1.186 177.746 176.600 -0.066 0.000 1.048 326 K CA 1.803 58.018 56.287 -0.120 0.000 0.928 326 K CB -0.493 31.872 32.500 -0.224 0.000 0.713 326 K HN 0.346 nan 8.250 nan 0.000 0.442 327 D N 0.747 121.111 120.400 -0.059 0.000 2.183 327 D HA -0.066 4.576 4.640 0.002 0.000 0.203 327 D C 1.961 178.204 176.300 -0.094 0.000 0.969 327 D CA 1.102 55.084 54.000 -0.028 0.000 0.842 327 D CB -0.141 40.667 40.800 0.014 0.000 0.957 327 D HN 0.348 nan 8.370 nan 0.000 0.484 328 C N 0.948 120.184 119.300 -0.106 0.000 2.457 328 C HA 0.076 4.537 4.460 0.002 0.000 0.278 328 C C 2.860 177.780 174.990 -0.116 0.000 1.309 328 C CA 0.596 59.534 59.018 -0.133 0.000 1.735 328 C CB -0.721 26.935 27.740 -0.141 0.000 1.992 328 C HN 0.335 nan 8.230 nan 0.000 0.493 329 A N 0.805 123.575 122.820 -0.084 0.000 1.968 329 A HA 0.186 4.507 4.320 0.002 0.000 0.217 329 A C 2.325 179.896 177.584 -0.023 0.000 1.169 329 A CA 1.768 53.774 52.037 -0.051 0.000 0.638 329 A CB -1.046 17.930 19.000 -0.040 0.000 0.812 329 A HN 0.516 nan 8.150 nan 0.000 0.446 330 G N 0.368 109.157 108.800 -0.018 0.000 2.453 330 G HA2 -0.193 3.768 3.960 0.002 0.000 0.215 330 G HA3 -0.193 3.768 3.960 0.002 0.000 0.215 330 G C 1.658 176.542 174.900 -0.026 0.000 1.201 330 G CA 2.256 47.390 45.100 0.056 0.000 0.784 330 G HN 0.939 nan 8.290 nan 0.000 0.545 331 V N -0.205 119.503 119.914 -0.343 0.000 2.380 331 V HA -0.159 3.962 4.120 0.002 0.000 0.251 331 V C 2.590 178.584 176.094 -0.166 0.000 1.063 331 V CA 1.989 63.960 62.300 -0.548 0.000 1.055 331 V CB -0.557 30.904 31.823 -0.604 0.000 0.657 331 V HN 0.353 nan 8.190 nan 0.000 0.455 332 I N -0.736 119.775 120.570 -0.099 0.000 2.584 332 I HA -0.005 4.167 4.170 0.002 0.000 0.255 332 I C 2.201 178.334 176.117 0.025 0.000 1.145 332 I CA 1.108 62.381 61.300 -0.045 0.000 1.462 332 I CB 0.173 38.142 38.000 -0.052 0.000 1.102 332 I HN 0.393 nan 8.210 nan 0.000 0.433 333 L N 0.142 121.400 121.223 0.060 0.000 2.017 333 L HA -0.246 4.095 4.340 0.002 0.000 0.208 333 L C 2.241 179.189 176.870 0.130 0.000 1.073 333 L CA 2.066 56.962 54.840 0.092 0.000 0.745 333 L CB -1.091 41.034 42.059 0.110 0.000 0.894 333 L HN 0.294 nan 8.230 nan 0.000 0.432 334 Y N 0.017 120.357 120.300 0.067 0.000 2.109 334 Y HA -0.215 4.337 4.550 0.002 0.000 0.285 334 Y C 2.753 178.689 175.900 0.060 0.000 1.131 334 Y CA 2.052 60.212 58.100 0.100 0.000 1.121 334 Y CB -0.476 38.122 38.460 0.230 0.000 0.987 334 Y HN 0.268 nan 8.280 nan 0.000 0.495 335 S N 0.148 115.950 115.700 0.170 0.000 2.370 335 S HA -0.252 4.219 4.470 0.002 0.000 0.226 335 S C 2.233 176.825 174.600 -0.012 0.000 1.033 335 S CA 1.064 59.295 58.200 0.052 0.000 1.011 335 S CB -0.840 62.366 63.200 0.010 0.000 0.852 335 S HN 0.594 nan 8.310 nan 0.000 0.457 336 A N 1.769 124.592 122.820 0.004 0.000 1.877 336 A HA -0.147 4.175 4.320 0.002 0.000 0.216 336 A C 2.037 179.633 177.584 0.020 0.000 1.186 336 A CA 1.394 53.453 52.037 0.038 0.000 0.620 336 A CB -0.514 18.537 19.000 0.086 0.000 0.822 336 A HN 0.549 nan 8.150 nan 0.000 0.443 337 E N -0.933 119.253 120.200 -0.025 0.000 2.150 337 E HA -0.143 4.208 4.350 0.002 0.000 0.193 337 E C 2.033 178.582 176.600 -0.085 0.000 0.985 337 E CA 1.030 57.398 56.400 -0.054 0.000 0.814 337 E CB -0.315 29.336 29.700 -0.082 0.000 0.752 337 E HN 0.677 nan 8.360 nan 0.000 0.466 338 C N 0.782 120.004 119.300 -0.130 0.000 2.466 338 C HA -0.014 4.447 4.460 0.002 0.000 0.278 338 C C 2.948 177.912 174.990 -0.044 0.000 1.288 338 C CA 0.739 59.686 59.018 -0.119 0.000 1.722 338 C CB -0.844 26.808 27.740 -0.146 0.000 2.017 338 C HN 0.517 nan 8.230 nan 0.000 0.488 339 A N 0.516 123.324 122.820 -0.019 0.000 1.892 339 A HA -0.229 4.092 4.320 0.002 0.000 0.218 339 A C 2.173 179.779 177.584 0.037 0.000 1.188 339 A CA 2.749 54.794 52.037 0.013 0.000 0.631 339 A CB -1.192 17.830 19.000 0.037 0.000 0.822 339 A HN 0.584 nan 8.150 nan 0.000 0.447 340 T N -0.158 114.419 114.554 0.040 0.000 2.708 340 T HA -0.146 4.206 4.350 0.002 0.000 0.266 340 T C 2.116 176.839 174.700 0.039 0.000 1.037 340 T CA 1.529 63.658 62.100 0.047 0.000 1.146 340 T CB -0.258 68.633 68.868 0.038 0.000 0.865 340 T HN 0.471 nan 8.240 nan 0.000 0.435 341 Q N 0.639 120.449 119.800 0.017 0.000 2.084 341 Q HA -0.028 4.314 4.340 0.002 0.000 0.202 341 Q C 2.700 178.720 176.000 0.034 0.000 0.978 341 Q CA 0.928 56.742 55.803 0.019 0.000 0.844 341 Q CB -1.010 27.726 28.738 -0.003 0.000 0.898 341 Q HN 0.406 nan 8.270 nan 0.000 0.426 342 V N 1.506 121.437 119.914 0.028 0.000 2.287 342 V HA -0.273 3.849 4.120 0.002 0.000 0.248 342 V C 2.432 178.566 176.094 0.066 0.000 1.053 342 V CA 1.872 64.197 62.300 0.041 0.000 1.027 342 V CB -1.201 30.636 31.823 0.022 0.000 0.646 342 V HN 0.341 nan 8.190 nan 0.000 0.447 343 A N -0.498 122.365 122.820 0.072 0.000 1.978 343 A HA -0.192 4.129 4.320 0.002 0.000 0.220 343 A C 2.149 179.802 177.584 0.114 0.000 1.170 343 A CA 1.879 53.985 52.037 0.115 0.000 0.636 343 A CB -0.536 18.545 19.000 0.136 0.000 0.810 343 A HN 0.422 nan 8.150 nan 0.000 0.448 344 L N 0.008 121.283 121.223 0.087 0.000 2.056 344 L HA -0.131 4.210 4.340 0.002 0.000 0.207 344 L C 1.635 178.560 176.870 0.091 0.000 1.078 344 L CA 2.115 57.003 54.840 0.080 0.000 0.749 344 L CB -0.682 41.413 42.059 0.060 0.000 0.901 344 L HN 0.331 nan 8.230 nan 0.000 0.433 345 D N -0.908 119.547 120.400 0.093 0.000 2.144 345 D HA -0.104 4.537 4.640 0.002 0.000 0.200 345 D C 2.113 178.505 176.300 0.154 0.000 0.978 345 D CA 1.268 55.333 54.000 0.108 0.000 0.833 345 D CB -0.379 40.479 40.800 0.097 0.000 0.961 345 D HN 0.427 nan 8.370 nan 0.000 0.470 346 G N 0.987 109.886 108.800 0.165 0.000 2.440 346 G HA2 -0.238 3.723 3.960 0.002 0.000 0.218 346 G HA3 -0.238 3.723 3.960 0.002 0.000 0.218 346 G C 1.793 176.828 174.900 0.225 0.000 1.154 346 G CA 0.452 45.687 45.100 0.225 0.000 0.767 346 G HN 0.279 nan 8.290 nan 0.000 0.552 347 I N -0.068 120.585 120.570 0.138 0.000 2.202 347 I HA -0.175 3.996 4.170 0.002 0.000 0.242 347 I C 2.814 179.037 176.117 0.178 0.000 1.091 347 I CA 1.385 62.750 61.300 0.108 0.000 1.368 347 I CB -0.268 37.792 38.000 0.099 0.000 1.058 347 I HN 0.169 nan 8.210 nan 0.000 0.410 348 Q N 0.757 120.651 119.800 0.156 0.000 2.077 348 Q HA -0.238 4.103 4.340 0.002 0.000 0.206 348 Q C 2.285 178.389 176.000 0.173 0.000 0.989 348 Q CA 2.279 58.163 55.803 0.135 0.000 0.853 348 Q CB -0.602 28.199 28.738 0.104 0.000 0.907 348 Q HN 0.554 nan 8.270 nan 0.000 0.418 349 C N -0.534 118.907 119.300 0.235 0.000 2.432 349 C HA -0.025 4.437 4.460 0.002 0.000 0.282 349 C C 1.977 177.133 174.990 0.276 0.000 1.388 349 C CA 0.218 59.382 59.018 0.242 0.000 1.777 349 C CB -1.324 26.577 27.740 0.268 0.000 1.882 349 C HN 0.449 nan 8.230 nan 0.000 0.520 350 F N 0.784 120.807 119.950 0.122 0.000 2.754 350 F HA 0.306 4.834 4.527 0.001 0.000 0.297 350 F C 1.905 177.729 175.800 0.039 0.000 1.122 350 F CA 0.869 58.897 58.000 0.045 0.000 1.400 350 F CB -0.761 38.066 39.000 -0.288 0.000 1.117 350 F HN 0.377 nan 8.300 nan 0.000 0.587 351 G N 0.631 109.546 108.800 0.192 0.000 2.566 351 G HA2 -0.336 3.626 3.960 0.002 0.000 0.280 351 G HA3 -0.336 3.626 3.960 0.002 0.000 0.280 351 G C 1.406 176.358 174.900 0.087 0.000 1.225 351 G CA -0.035 45.130 45.100 0.107 0.000 0.966 351 G HN 0.532 nan 8.290 nan 0.000 0.560 352 G N -0.127 108.710 108.800 0.062 0.000 2.469 352 G HA2 -0.262 3.699 3.960 0.002 0.000 0.219 352 G HA3 -0.262 3.699 3.960 0.002 0.000 0.219 352 G C 1.555 176.504 174.900 0.082 0.000 1.150 352 G CA 1.757 46.902 45.100 0.075 0.000 0.763 352 G HN 0.742 nan 8.290 nan 0.000 0.561 353 N N 1.013 119.710 118.700 -0.004 0.000 2.272 353 N HA -0.076 4.665 4.740 0.002 0.000 0.185 353 N C 2.213 177.550 175.510 -0.288 0.000 1.014 353 N CA 1.202 54.120 53.050 -0.219 0.000 0.870 353 N CB -0.541 37.616 38.487 -0.550 0.000 0.975 353 N HN 0.335 nan 8.380 nan 0.000 0.433 354 G N -1.903 106.849 108.800 -0.080 0.000 2.712 354 G HA2 -0.185 3.777 3.960 0.002 0.000 0.212 354 G HA3 -0.185 3.777 3.960 0.002 0.000 0.212 354 G C 1.035 175.951 174.900 0.027 0.000 1.142 354 G CA -0.010 45.027 45.100 -0.105 0.000 0.789 354 G HN 0.320 nan 8.290 nan 0.000 0.535 355 Y N 1.291 121.562 120.300 -0.048 0.000 2.457 355 Y HA 0.394 4.946 4.550 0.002 0.000 0.263 355 Y C 0.960 176.857 175.900 -0.005 0.000 1.164 355 Y CA -1.522 56.565 58.100 -0.021 0.000 1.274 355 Y CB 0.063 38.521 38.460 -0.003 0.000 1.097 355 Y HN 0.197 nan 8.280 nan 0.000 0.523 356 I N -2.920 117.666 120.570 0.028 0.000 2.525 356 I HA 0.395 4.567 4.170 0.002 0.000 0.301 356 I C 0.370 176.473 176.117 -0.024 0.000 0.992 356 I CA -0.770 60.533 61.300 0.004 0.000 1.162 356 I CB 1.836 39.907 38.000 0.118 0.000 1.332 356 I HN -0.134 nan 8.210 nan 0.000 0.458 357 N N 2.141 120.791 118.700 -0.083 0.000 2.550 357 N HA -0.086 4.655 4.740 0.002 0.000 0.186 357 N C 0.425 175.863 175.510 -0.120 0.000 1.110 357 N CA 0.653 53.633 53.050 -0.117 0.000 0.912 357 N CB -0.207 38.205 38.487 -0.127 0.000 0.968 357 N HN 0.695 nan 8.380 nan 0.000 0.448 358 D N -0.422 119.925 120.400 -0.088 0.000 2.264 358 D HA -0.044 4.597 4.640 0.002 0.000 0.208 358 D C -0.321 175.740 176.300 -0.399 0.000 0.966 358 D CA 0.863 54.734 54.000 -0.214 0.000 0.864 358 D CB 0.117 40.794 40.800 -0.205 0.000 0.933 358 D HN 0.184 nan 8.370 nan 0.000 0.499 359 F N -0.198 119.627 119.950 -0.209 0.000 2.458 359 F HA 0.302 4.831 4.527 0.004 0.000 0.330 359 F C -1.435 174.098 175.800 -0.446 0.000 1.082 359 F CA -2.356 55.452 58.000 -0.319 0.000 0.995 359 F CB 1.558 40.344 39.000 -0.356 0.000 1.170 359 F HN -0.234 nan 8.300 nan 0.000 0.478 360 P HA -0.038 nan 4.420 nan 0.000 0.249 360 P C 1.094 177.721 177.300 -1.123 0.000 1.229 360 P CA 0.662 63.292 63.100 -0.783 0.000 0.788 360 P CB 0.196 31.358 31.700 -0.897 0.000 1.072 361 M N -0.159 119.015 119.600 -0.711 0.000 2.159 361 M HA -0.008 4.473 4.480 0.002 0.000 0.263 361 M C 2.295 178.427 176.300 -0.280 0.000 1.063 361 M CA 1.695 56.730 55.300 -0.442 0.000 1.110 361 M CB -2.345 29.983 32.600 -0.453 0.000 1.374 361 M HN 0.011 nan 8.290 nan 0.000 0.411 362 G N -0.402 108.229 108.800 -0.281 0.000 2.422 362 G HA2 -0.197 3.764 3.960 0.002 0.000 0.218 362 G HA3 -0.197 3.764 3.960 0.002 0.000 0.218 362 G C 1.895 176.681 174.900 -0.190 0.000 1.140 362 G CA 0.577 45.569 45.100 -0.181 0.000 0.775 362 G HN 0.416 nan 8.290 nan 0.000 0.545 363 R N -0.653 119.651 120.500 -0.327 0.000 2.073 363 R HA -0.058 4.284 4.340 0.002 0.000 0.234 363 R C 2.321 178.540 176.300 -0.135 0.000 1.134 363 R CA 1.311 57.246 56.100 -0.276 0.000 0.952 363 R CB -0.383 29.682 30.300 -0.393 0.000 0.850 363 R HN 0.309 nan 8.270 nan 0.000 0.433 364 F N 0.906 120.826 119.950 -0.049 0.000 2.120 364 F HA -0.238 4.291 4.527 0.002 0.000 0.300 364 F C 2.155 177.958 175.800 0.004 0.000 1.095 364 F CA 0.958 58.951 58.000 -0.011 0.000 1.249 364 F CB -1.064 37.929 39.000 -0.012 0.000 0.995 364 F HN 0.136 nan 8.300 nan 0.000 0.480 365 L N 0.549 121.865 121.223 0.155 0.000 2.005 365 L HA -0.137 4.204 4.340 0.002 0.000 0.207 365 L C 2.463 179.370 176.870 0.061 0.000 1.072 365 L CA 1.717 56.615 54.840 0.097 0.000 0.744 365 L CB -0.659 41.437 42.059 0.061 0.000 0.895 365 L HN -0.027 nan 8.230 nan 0.000 0.433 366 R N -0.331 120.182 120.500 0.022 0.000 2.105 366 R HA -0.164 4.177 4.340 0.002 0.000 0.239 366 R C 1.897 178.201 176.300 0.007 0.000 1.135 366 R CA 1.588 57.688 56.100 0.000 0.000 0.967 366 R CB -0.610 29.672 30.300 -0.030 0.000 0.861 366 R HN 0.461 nan 8.270 nan 0.000 0.442 367 D N 0.513 120.936 120.400 0.037 0.000 2.091 367 D HA -0.067 4.575 4.640 0.002 0.000 0.199 367 D C 1.906 178.237 176.300 0.051 0.000 0.980 367 D CA 1.503 55.528 54.000 0.042 0.000 0.831 367 D CB -0.427 40.440 40.800 0.111 0.000 0.987 367 D HN 0.180 nan 8.370 nan 0.000 0.460 368 A N 0.986 123.884 122.820 0.129 0.000 1.903 368 A HA -0.294 4.027 4.320 0.002 0.000 0.219 368 A C 2.052 179.706 177.584 0.116 0.000 1.191 368 A CA 2.477 54.618 52.037 0.174 0.000 0.638 368 A CB -0.642 18.447 19.000 0.148 0.000 0.823 368 A HN 0.142 nan 8.150 nan 0.000 0.451 369 K N -0.210 120.219 120.400 0.050 0.000 2.160 369 K HA -0.159 4.162 4.320 0.002 0.000 0.206 369 K C 1.687 178.268 176.600 -0.031 0.000 1.047 369 K CA 1.610 57.906 56.287 0.015 0.000 0.930 369 K CB -0.681 31.820 32.500 0.001 0.000 0.720 369 K HN 0.426 nan 8.250 nan 0.000 0.450 370 L N -0.082 121.079 121.223 -0.103 0.000 2.013 370 L HA -0.205 4.137 4.340 0.002 0.000 0.212 370 L C 1.661 178.405 176.870 -0.210 0.000 1.073 370 L CA 1.853 56.566 54.840 -0.212 0.000 0.753 370 L CB -0.817 41.030 42.059 -0.353 0.000 0.890 370 L HN 0.252 nan 8.230 nan 0.000 0.432 371 Y N 0.459 120.759 120.300 0.000 0.000 2.556 371 Y HA -0.188 4.363 4.550 0.002 0.000 0.290 371 Y C 2.379 178.271 175.900 -0.014 0.000 1.149 371 Y CA 1.413 59.512 58.100 -0.002 0.000 1.329 371 Y CB -0.635 37.831 38.460 0.010 0.000 0.975 371 Y HN 0.460 nan 8.280 nan 0.000 0.561 372 E N -0.895 119.355 120.200 0.083 0.000 2.478 372 E HA 0.051 4.403 4.350 0.002 0.000 0.194 372 E C 1.298 177.897 176.600 -0.002 0.000 1.045 372 E CA 0.401 56.827 56.400 0.042 0.000 0.868 372 E CB 0.144 29.859 29.700 0.024 0.000 0.885 372 E HN 0.530 nan 8.360 nan 0.000 0.505 373 I N -0.968 119.581 120.570 -0.035 0.000 3.873 373 I HA 0.140 4.312 4.170 0.002 0.000 0.284 373 I C 1.434 177.499 176.117 -0.087 0.000 1.186 373 I CA -0.170 61.079 61.300 -0.084 0.000 1.362 373 I CB 0.114 38.028 38.000 -0.143 0.000 1.432 373 I HN -0.108 nan 8.210 nan 0.000 0.454 374 G N 0.668 109.414 108.800 -0.089 0.000 2.483 374 G HA2 0.364 4.326 3.960 0.002 0.000 0.248 374 G HA3 0.364 4.326 3.960 0.002 0.000 0.248 374 G C 0.796 175.706 174.900 0.017 0.000 1.248 374 G CA 0.476 45.539 45.100 -0.062 0.000 0.838 374 G HN 0.644 nan 8.290 nan 0.000 0.566 375 A N 0.167 122.997 122.820 0.017 0.000 2.945 375 A HA 0.390 4.711 4.320 0.002 0.000 0.251 375 A C 1.439 179.025 177.584 0.003 0.000 1.355 375 A CA 1.384 53.437 52.037 0.026 0.000 0.905 375 A CB -1.520 17.519 19.000 0.066 0.000 1.104 375 A HN 3.110 nan 8.150 nan 0.000 0.733 376 G N -1.808 106.983 108.800 -0.014 0.000 3.225 376 G HA2 0.489 4.450 3.960 0.002 0.000 0.686 376 G HA3 0.489 4.450 3.960 0.002 0.000 0.686 376 G C 0.164 175.053 174.900 -0.017 0.000 1.105 376 G CA 0.239 45.326 45.100 -0.022 0.000 0.831 376 G HN 2.554 nan 8.290 nan 0.000 0.578 377 T N 0.628 115.164 114.554 -0.029 0.000 2.795 377 T HA 0.489 4.840 4.350 0.002 0.000 0.314 377 T C 1.900 176.597 174.700 -0.005 0.000 1.069 377 T CA 0.550 62.635 62.100 -0.025 0.000 1.071 377 T CB 1.262 70.108 68.868 -0.036 0.000 0.988 377 T HN 1.150 nan 8.240 nan 0.000 0.543 378 S N 1.131 116.833 115.700 0.002 0.000 2.387 378 S HA -0.148 4.323 4.470 0.002 0.000 0.230 378 S C 1.998 176.607 174.600 0.015 0.000 1.035 378 S CA 1.577 59.786 58.200 0.016 0.000 1.014 378 S CB -0.519 62.691 63.200 0.017 0.000 0.836 378 S HN 0.822 nan 8.310 nan 0.000 0.466 379 E N 0.939 121.142 120.200 0.006 0.000 2.085 379 E HA -0.083 4.268 4.350 0.002 0.000 0.194 379 E C 2.111 178.715 176.600 0.006 0.000 0.994 379 E CA 0.850 57.255 56.400 0.007 0.000 0.801 379 E CB -0.593 29.107 29.700 0.000 0.000 0.743 379 E HN 0.300 nan 8.360 nan 0.000 0.453 380 V N 0.727 120.640 119.914 -0.002 0.000 2.515 380 V HA -0.215 3.906 4.120 0.002 0.000 0.250 380 V C 2.046 178.138 176.094 -0.003 0.000 1.058 380 V CA 1.751 64.047 62.300 -0.007 0.000 1.064 380 V CB -0.365 31.448 31.823 -0.017 0.000 0.675 380 V HN 0.195 nan 8.190 nan 0.000 0.461 381 R N -0.299 120.204 120.500 0.004 0.000 2.115 381 R HA -0.035 4.306 4.340 0.002 0.000 0.226 381 R C 2.483 178.798 176.300 0.025 0.000 1.100 381 R CA 0.973 57.079 56.100 0.009 0.000 0.980 381 R CB -0.272 30.039 30.300 0.018 0.000 0.875 381 R HN 0.457 nan 8.270 nan 0.000 0.445 382 R N 0.525 121.046 120.500 0.035 0.000 2.090 382 R HA -0.020 4.321 4.340 0.002 0.000 0.228 382 R C 2.233 178.562 176.300 0.048 0.000 1.110 382 R CA 0.976 57.108 56.100 0.053 0.000 0.973 382 R CB -0.255 30.076 30.300 0.051 0.000 0.869 382 R HN 0.185 nan 8.270 nan 0.000 0.440 383 L N 0.143 121.383 121.223 0.028 0.000 2.093 383 L HA -0.158 4.183 4.340 0.002 0.000 0.208 383 L C 2.353 179.229 176.870 0.011 0.000 1.085 383 L CA 0.886 55.739 54.840 0.022 0.000 0.755 383 L CB -0.412 41.653 42.059 0.009 0.000 0.904 383 L HN 0.001 nan 8.230 nan 0.000 0.435 384 V N 0.283 120.194 119.914 -0.004 0.000 2.255 384 V HA -0.310 3.811 4.120 0.002 0.000 0.247 384 V C 2.296 178.364 176.094 -0.043 0.000 1.051 384 V CA 2.045 64.327 62.300 -0.031 0.000 1.018 384 V CB -0.342 31.457 31.823 -0.040 0.000 0.641 384 V HN 0.312 nan 8.190 nan 0.000 0.445 385 I N 0.567 121.128 120.570 -0.015 0.000 2.202 385 I HA -0.126 4.046 4.170 0.002 0.000 0.242 385 I C 2.642 178.787 176.117 0.047 0.000 1.091 385 I CA 1.668 62.954 61.300 -0.024 0.000 1.368 385 I CB -1.020 37.026 38.000 0.077 0.000 1.058 385 I HN 0.395 nan 8.210 nan 0.000 0.410 386 G N 0.814 109.695 108.800 0.135 0.000 2.440 386 G HA2 -0.234 3.728 3.960 0.002 0.000 0.218 386 G HA3 -0.234 3.728 3.960 0.002 0.000 0.218 386 G C 1.821 176.806 174.900 0.141 0.000 1.154 386 G CA 0.544 45.766 45.100 0.203 0.000 0.767 386 G HN 0.299 nan 8.290 nan 0.000 0.552 387 R N 0.458 120.987 120.500 0.049 0.000 2.115 387 R HA 0.106 4.447 4.340 0.002 0.000 0.230 387 R C 3.019 179.305 176.300 -0.024 0.000 1.111 387 R CA 0.901 57.011 56.100 0.017 0.000 0.976 387 R CB -0.329 29.967 30.300 -0.007 0.000 0.870 387 R HN 0.346 nan 8.270 nan 0.000 0.445 388 A N 0.913 123.667 122.820 -0.111 0.000 1.883 388 A HA -0.184 4.137 4.320 0.002 0.000 0.217 388 A C 1.811 179.265 177.584 -0.218 0.000 1.186 388 A CA 1.393 53.294 52.037 -0.226 0.000 0.624 388 A CB -0.603 18.158 19.000 -0.398 0.000 0.822 388 A HN 0.199 nan 8.150 nan 0.000 0.444 389 F N 0.567 120.519 119.950 0.003 0.000 2.186 389 F HA -0.108 4.421 4.527 0.002 0.000 0.299 389 F C 2.249 178.051 175.800 0.003 0.000 1.090 389 F CA 1.221 59.224 58.000 0.005 0.000 1.307 389 F CB -0.636 38.367 39.000 0.006 0.000 1.019 389 F HN 0.196 nan 8.300 nan 0.000 0.489 390 N N 0.401 119.198 118.700 0.162 0.000 2.104 390 N HA -0.148 4.593 4.740 0.002 0.000 0.190 390 N C 1.934 177.479 175.510 0.058 0.000 1.024 390 N CA 1.446 54.552 53.050 0.094 0.000 0.853 390 N CB -0.663 37.861 38.487 0.062 0.000 1.008 390 N HN 0.259 nan 8.380 nan 0.000 0.424 391 A N 0.409 123.248 122.820 0.032 0.000 2.167 391 A HA -0.010 4.312 4.320 0.002 0.000 0.214 391 A C 0.812 178.409 177.584 0.021 0.000 1.151 391 A CA 0.332 52.377 52.037 0.013 0.000 0.735 391 A CB -0.001 18.991 19.000 -0.013 0.000 0.802 391 A HN 0.097 nan 8.150 nan 0.000 0.467 392 D N 0.000 120.427 120.400 0.044 0.000 6.856 392 D HA 0.000 4.641 4.640 0.002 0.000 0.175 392 D CA 0.000 54.035 54.000 0.058 0.000 0.868 392 D CB 0.000 40.868 40.800 0.114 0.000 0.688 392 D HN 0.000 nan 8.370 nan 0.000 0.683