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 3gmd_1_G DATA FIRST_RESID 26 DATA SEQUENCE EFRPEMLQGK KVIVTGASKG IGREMAYHLS KMGAHVVLTA RSEEGLQKVV DATA SEQUENCE SRCLELGAAS AHYIAGTMED MTFAEQFIVK AGKLMGGLDM LILNHITQTS DATA SEQUENCE LSLFHDDIHS VRRVMEVNFL SYVVMSTAAL PMLKQSNGSI AVISSLAGKV DATA SEQUENCE TYPMVAPYSA SKFALDGFFS TIRTELYITK VNVSITLCVL GLIDTETAMK DATA SEQUENCE AVSGIVNAQA SPKEECALEI IKGTALRKSE VYYDKSPLTP ILLGNPGRKI DATA SEQUENCE MEFFSLRYYN KDMF 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 26 E HA 0.000 nan 4.350 nan 0.000 0.291 26 E C 0.000 176.654 176.600 0.090 0.000 1.382 26 E CA 0.000 56.442 56.400 0.070 0.000 0.976 26 E CB 0.000 29.734 29.700 0.056 0.000 0.812 27 F N 3.084 123.029 119.950 -0.007 0.000 2.495 27 F HA 0.446 4.973 4.527 0.001 0.000 0.365 27 F C -0.025 175.770 175.800 -0.009 0.000 1.090 27 F CA 0.242 58.236 58.000 -0.010 0.000 1.235 27 F CB 0.422 39.412 39.000 -0.016 0.000 1.119 27 F HN 0.338 nan 8.300 nan 0.000 0.562 28 R N 7.249 127.204 120.500 -0.908 0.000 2.360 28 R HA 0.278 4.619 4.340 0.001 0.000 0.318 28 R C -2.257 173.340 176.300 -1.171 0.000 0.950 28 R CA -1.729 53.918 56.100 -0.756 0.000 0.837 28 R CB 1.130 31.211 30.300 -0.366 0.000 1.165 28 R HN 0.375 nan 8.270 nan 0.000 0.458 29 P HA -0.285 nan 4.420 nan 0.000 0.216 29 P C 0.747 177.901 177.300 -0.244 0.000 1.150 29 P CA 1.341 64.198 63.100 -0.405 0.000 0.843 29 P CB 0.185 31.876 31.700 -0.015 0.000 0.787 30 E N -0.627 119.437 120.200 -0.226 0.000 2.331 30 E HA -0.196 4.155 4.350 0.001 0.000 0.199 30 E C 1.714 178.232 176.600 -0.136 0.000 1.008 30 E CA 0.981 57.299 56.400 -0.138 0.000 0.843 30 E CB -0.988 28.642 29.700 -0.118 0.000 0.761 30 E HN 0.268 nan 8.360 nan 0.000 0.507 31 M N 0.701 120.169 119.600 -0.220 0.000 2.159 31 M HA -0.096 4.384 4.480 0.001 0.000 0.263 31 M C 1.976 178.250 176.300 -0.042 0.000 1.063 31 M CA 1.349 56.565 55.300 -0.139 0.000 1.110 31 M CB -0.078 32.410 32.600 -0.186 0.000 1.374 31 M HN 0.144 nan 8.290 nan 0.000 0.411 32 L N -0.253 120.965 121.223 -0.008 0.000 2.612 32 L HA 0.058 4.398 4.340 0.001 0.000 0.230 32 L C 0.870 177.747 176.870 0.011 0.000 1.140 32 L CA -0.145 54.723 54.840 0.046 0.000 0.896 32 L CB -0.459 41.671 42.059 0.119 0.000 1.065 32 L HN 0.329 nan 8.230 nan 0.000 0.447 33 Q N 0.615 120.404 119.800 -0.018 0.000 2.244 33 Q HA 0.155 4.496 4.340 0.001 0.000 0.278 33 Q C 1.211 177.187 176.000 -0.039 0.000 1.093 33 Q CA 0.868 56.650 55.803 -0.035 0.000 0.916 33 Q CB 0.439 29.153 28.738 -0.040 0.000 1.159 33 Q HN 0.418 nan 8.270 nan 0.000 0.384 34 G N 3.230 111.978 108.800 -0.087 0.000 2.184 34 G HA2 -0.241 3.720 3.960 0.001 0.000 0.264 34 G HA3 -0.241 3.720 3.960 0.001 0.000 0.264 34 G C 0.012 174.926 174.900 0.022 0.000 0.975 34 G CA 0.072 45.113 45.100 -0.099 0.000 0.642 34 G HN 0.501 nan 8.290 nan 0.000 0.536 35 K N 0.528 120.944 120.400 0.027 0.000 2.180 35 K HA 0.375 4.696 4.320 0.001 0.000 0.251 35 K C 0.576 177.262 176.600 0.144 0.000 1.014 35 K CA 0.093 56.428 56.287 0.081 0.000 0.913 35 K CB 0.487 33.021 32.500 0.057 0.000 1.008 35 K HN 0.374 nan 8.250 nan 0.000 0.490 36 K N 1.262 121.741 120.400 0.131 0.000 2.367 36 K HA 0.384 4.705 4.320 0.001 0.000 0.263 36 K C -0.919 175.728 176.600 0.078 0.000 1.000 36 K CA -0.618 55.747 56.287 0.130 0.000 0.891 36 K CB 1.405 33.948 32.500 0.072 0.000 1.117 36 K HN 0.126 nan 8.250 nan 0.000 0.443 37 V N 5.008 124.975 119.914 0.088 0.000 2.525 37 V HA 0.374 4.494 4.120 0.001 0.000 0.299 37 V C -0.211 175.924 176.094 0.070 0.000 1.034 37 V CA -0.852 61.488 62.300 0.066 0.000 0.863 37 V CB 1.669 33.534 31.823 0.070 0.000 0.999 37 V HN 0.690 nan 8.190 nan 0.000 0.423 38 I N 4.524 125.126 120.570 0.053 0.000 2.428 38 I HA 0.489 4.660 4.170 0.001 0.000 0.289 38 I C -0.557 175.619 176.117 0.097 0.000 1.019 38 I CA -0.497 60.857 61.300 0.090 0.000 1.351 38 I CB 1.772 39.817 38.000 0.075 0.000 1.412 38 I HN 0.307 nan 8.210 nan 0.000 0.513 39 V N 4.055 124.051 119.914 0.137 0.000 2.531 39 V HA 0.365 4.486 4.120 0.001 0.000 0.301 39 V C 0.027 176.190 176.094 0.113 0.000 1.034 39 V CA -0.673 61.682 62.300 0.091 0.000 0.865 39 V CB 1.919 33.779 31.823 0.062 0.000 0.995 39 V HN 0.838 nan 8.190 nan 0.000 0.424 40 T N 0.242 114.845 114.554 0.081 0.000 2.867 40 T HA 0.641 4.992 4.350 0.001 0.000 0.282 40 T C 0.823 175.583 174.700 0.101 0.000 1.000 40 T CA 0.261 62.407 62.100 0.076 0.000 1.042 40 T CB 1.438 70.414 68.868 0.180 0.000 0.973 40 T HN 2.097 nan 8.240 nan 0.000 0.465 41 G N 1.366 110.199 108.800 0.056 0.000 2.160 41 G HA2 -0.043 3.918 3.960 0.001 0.000 0.244 41 G HA3 -0.043 3.918 3.960 0.001 0.000 0.244 41 G C 0.646 175.555 174.900 0.016 0.000 1.022 41 G CA -0.133 45.006 45.100 0.065 0.000 0.741 41 G HN 1.570 nan 8.290 nan 0.000 0.508 42 A N 0.100 122.921 122.820 0.001 0.000 2.327 42 A HA 0.580 4.900 4.320 0.001 0.000 0.228 42 A C 2.148 179.693 177.584 -0.065 0.000 1.275 42 A CA 1.640 53.658 52.037 -0.031 0.000 0.875 42 A CB -0.307 18.694 19.000 0.002 0.000 0.925 42 A HN 1.641 nan 8.150 nan 0.000 0.493 43 S N -0.235 115.434 115.700 -0.051 0.000 2.524 43 S HA 0.184 4.655 4.470 0.001 0.000 0.216 43 S C 0.653 175.213 174.600 -0.066 0.000 0.987 43 S CA 0.382 58.545 58.200 -0.061 0.000 0.909 43 S CB -0.161 63.005 63.200 -0.057 0.000 0.781 43 S HN 0.720 nan 8.310 nan 0.000 0.521 44 K N -1.473 118.887 120.400 -0.067 0.000 2.544 44 K HA 0.581 4.902 4.320 0.001 0.000 0.282 44 K C 0.513 177.074 176.600 -0.066 0.000 1.020 44 K CA -0.652 55.594 56.287 -0.068 0.000 0.830 44 K CB -0.071 32.407 32.500 -0.037 0.000 1.521 44 K HN 0.459 nan 8.250 nan 0.000 0.376 45 G N 0.709 109.478 108.800 -0.052 0.000 2.598 45 G HA2 -0.317 3.643 3.960 0.001 0.000 0.269 45 G HA3 -0.317 3.643 3.960 0.001 0.000 0.269 45 G C 0.816 175.680 174.900 -0.060 0.000 1.289 45 G CA 0.442 45.519 45.100 -0.038 0.000 0.926 45 G HN 0.682 nan 8.290 nan 0.000 0.567 46 I N 1.262 121.808 120.570 -0.041 0.000 2.194 46 I HA -0.154 4.017 4.170 0.001 0.000 0.246 46 I C 3.106 179.182 176.117 -0.068 0.000 1.093 46 I CA 2.030 63.299 61.300 -0.052 0.000 1.355 46 I CB -0.834 37.140 38.000 -0.042 0.000 1.046 46 I HN 0.689 nan 8.210 nan 0.000 0.413 47 G N 0.732 109.499 108.800 -0.055 0.000 2.442 47 G HA2 -0.303 3.658 3.960 0.001 0.000 0.219 47 G HA3 -0.303 3.658 3.960 0.001 0.000 0.219 47 G C 1.784 176.610 174.900 -0.123 0.000 1.141 47 G CA 0.952 46.017 45.100 -0.058 0.000 0.763 47 G HN 0.347 nan 8.290 nan 0.000 0.554 48 R N 0.193 120.577 120.500 -0.193 0.000 2.075 48 R HA -0.035 4.306 4.340 0.001 0.000 0.232 48 R C 2.331 178.243 176.300 -0.647 0.000 1.126 48 R CA 1.339 57.195 56.100 -0.406 0.000 0.963 48 R CB -0.146 29.923 30.300 -0.384 0.000 0.858 48 R HN 0.199 nan 8.270 nan 0.000 0.435 49 E N 0.536 120.513 120.200 -0.373 0.000 2.153 49 E HA -0.202 4.149 4.350 0.001 0.000 0.194 49 E C 1.990 178.555 176.600 -0.058 0.000 0.988 49 E CA 1.266 57.526 56.400 -0.234 0.000 0.811 49 E CB -0.169 29.500 29.700 -0.052 0.000 0.746 49 E HN 0.498 nan 8.360 nan 0.000 0.466 50 M N 0.179 119.762 119.600 -0.029 0.000 2.132 50 M HA -0.107 4.374 4.480 0.001 0.000 0.263 50 M C 2.414 178.747 176.300 0.056 0.000 1.065 50 M CA 1.414 56.746 55.300 0.054 0.000 1.122 50 M CB -0.370 32.228 32.600 -0.004 0.000 1.365 50 M HN 0.067 nan 8.290 nan 0.000 0.411 51 A N 0.084 122.888 122.820 -0.027 0.000 1.883 51 A HA -0.201 4.120 4.320 0.001 0.000 0.217 51 A C 1.849 179.522 177.584 0.149 0.000 1.186 51 A CA 1.566 53.623 52.037 0.034 0.000 0.624 51 A CB -1.088 17.903 19.000 -0.016 0.000 0.822 51 A HN 0.429 nan 8.150 nan 0.000 0.444 52 Y N -0.115 120.171 120.300 -0.023 0.000 2.128 52 Y HA -0.237 4.314 4.550 0.001 0.000 0.284 52 Y C 2.429 178.285 175.900 -0.073 0.000 1.154 52 Y CA 1.325 59.377 58.100 -0.080 0.000 1.149 52 Y CB -1.545 36.815 38.460 -0.166 0.000 0.976 52 Y HN 0.576 nan 8.280 nan 0.000 0.505 53 H N -0.726 118.442 119.070 0.163 0.000 2.321 53 H HA -0.131 4.425 4.556 0.001 0.000 0.300 53 H C 2.337 177.713 175.328 0.080 0.000 1.087 53 H CA 1.516 57.619 56.048 0.091 0.000 1.319 53 H CB -0.401 29.387 29.762 0.042 0.000 1.379 53 H HN 0.170 nan 8.280 nan 0.000 0.501 54 L N -0.320 121.024 121.223 0.201 0.000 2.079 54 L HA -0.226 4.115 4.340 0.001 0.000 0.210 54 L C 2.433 179.364 176.870 0.101 0.000 1.081 54 L CA 1.120 56.039 54.840 0.132 0.000 0.752 54 L CB -0.349 41.772 42.059 0.104 0.000 0.896 54 L HN 0.236 nan 8.230 nan 0.000 0.433 55 S N -0.475 115.288 115.700 0.106 0.000 2.383 55 S HA -0.136 4.334 4.470 0.001 0.000 0.227 55 S C 1.884 176.509 174.600 0.042 0.000 1.026 55 S CA 1.113 59.353 58.200 0.066 0.000 0.981 55 S CB -0.040 63.207 63.200 0.078 0.000 0.818 55 S HN 0.381 nan 8.310 nan 0.000 0.472 56 K N 0.626 121.063 120.400 0.062 0.000 2.296 56 K HA 0.167 4.488 4.320 0.001 0.000 0.200 56 K C 1.761 178.394 176.600 0.055 0.000 1.048 56 K CA 0.716 57.032 56.287 0.048 0.000 0.966 56 K CB -0.127 32.410 32.500 0.062 0.000 0.754 56 K HN 0.372 nan 8.250 nan 0.000 0.466 57 M N -0.471 119.175 119.600 0.076 0.000 2.506 57 M HA 0.045 4.526 4.480 0.001 0.000 0.260 57 M C 0.705 177.013 176.300 0.014 0.000 1.104 57 M CA 0.811 56.148 55.300 0.061 0.000 1.112 57 M CB 0.476 33.138 32.600 0.104 0.000 1.401 57 M HN 0.372 nan 8.290 nan 0.000 0.473 58 G N 1.217 110.015 108.800 -0.003 0.000 2.207 58 G HA2 -0.091 3.870 3.960 0.001 0.000 0.216 58 G HA3 -0.091 3.870 3.960 0.001 0.000 0.216 58 G C -0.057 174.779 174.900 -0.107 0.000 1.053 58 G CA -0.045 45.023 45.100 -0.053 0.000 0.764 58 G HN 0.651 nan 8.290 nan 0.000 0.495 59 A N 0.114 122.891 122.820 -0.071 0.000 2.252 59 A HA 0.780 5.100 4.320 0.001 0.000 0.305 59 A C 0.412 177.906 177.584 -0.149 0.000 1.097 59 A CA -0.569 51.412 52.037 -0.093 0.000 0.849 59 A CB 0.503 19.512 19.000 0.014 0.000 1.142 59 A HN 0.468 nan 8.150 nan 0.000 0.499 60 H N -0.340 118.756 119.070 0.043 0.000 2.525 60 H HA 0.451 5.008 4.556 0.002 0.000 0.339 60 H C -0.206 175.157 175.328 0.059 0.000 1.109 60 H CA 0.215 56.293 56.048 0.049 0.000 1.352 60 H CB 1.225 31.015 29.762 0.048 0.000 1.461 60 H HN 0.594 nan 8.280 nan 0.000 0.533 61 V N 0.346 120.378 119.914 0.197 0.000 2.760 61 V HA 0.494 4.615 4.120 0.001 0.000 0.309 61 V C -0.511 175.686 176.094 0.172 0.000 1.077 61 V CA -0.877 61.516 62.300 0.154 0.000 0.910 61 V CB 1.656 33.554 31.823 0.126 0.000 1.008 61 V HN 0.391 nan 8.190 nan 0.000 0.424 62 V N 5.750 125.761 119.914 0.161 0.000 2.417 62 V HA 0.559 4.680 4.120 0.001 0.000 0.291 62 V C -0.032 176.224 176.094 0.269 0.000 1.024 62 V CA -0.435 61.989 62.300 0.206 0.000 0.861 62 V CB 1.505 33.399 31.823 0.119 0.000 0.985 62 V HN 0.842 nan 8.190 nan 0.000 0.436 63 L N 3.642 125.044 121.223 0.300 0.000 2.334 63 L HA 0.806 5.147 4.340 0.001 0.000 0.272 63 L C 0.027 177.071 176.870 0.290 0.000 1.020 63 L CA -0.298 54.698 54.840 0.260 0.000 0.812 63 L CB 2.048 44.220 42.059 0.188 0.000 1.264 63 L HN 0.648 nan 8.230 nan 0.000 0.439 64 T N 0.708 115.333 114.554 0.118 0.000 2.916 64 T HA 0.869 5.219 4.350 0.001 0.000 0.305 64 T C -1.217 173.439 174.700 -0.073 0.000 1.119 64 T CA 0.001 62.069 62.100 -0.053 0.000 1.008 64 T CB 1.917 70.358 68.868 -0.712 0.000 1.129 64 T HN 0.953 nan 8.240 nan 0.000 0.480 65 A N 3.040 125.827 122.820 -0.055 0.000 2.410 65 A HA 0.593 4.913 4.320 0.001 0.000 0.300 65 A C 0.403 177.931 177.584 -0.093 0.000 1.077 65 A CA -0.564 51.428 52.037 -0.076 0.000 0.610 65 A CB 0.452 19.424 19.000 -0.048 0.000 1.371 65 A HN 0.770 nan 8.150 nan 0.000 0.510 66 R N 0.078 120.514 120.500 -0.108 0.000 2.080 66 R HA 0.104 4.445 4.340 0.001 0.000 0.222 66 R C 0.874 177.120 176.300 -0.089 0.000 1.107 66 R CA 1.238 57.260 56.100 -0.131 0.000 0.980 66 R CB -0.123 30.106 30.300 -0.119 0.000 0.879 66 R HN 0.553 nan 8.270 nan 0.000 0.439 67 S N 1.180 116.836 115.700 -0.074 0.000 2.430 67 S HA -0.021 4.450 4.470 0.001 0.000 0.282 67 S C 0.954 175.495 174.600 -0.099 0.000 1.186 67 S CA -0.292 57.864 58.200 -0.072 0.000 1.060 67 S CB 0.936 64.096 63.200 -0.066 0.000 0.966 67 S HN 0.272 nan 8.310 nan 0.000 0.501 68 E N 3.568 123.718 120.200 -0.083 0.000 2.072 68 E HA -0.175 4.176 4.350 0.001 0.000 0.190 68 E C 1.660 178.106 176.600 -0.256 0.000 0.982 68 E CA 1.186 57.503 56.400 -0.138 0.000 0.803 68 E CB -0.121 29.596 29.700 0.029 0.000 0.755 68 E HN 0.912 nan 8.360 nan 0.000 0.453 69 E N -0.325 119.793 120.200 -0.136 0.000 2.038 69 E HA -0.182 4.169 4.350 0.001 0.000 0.195 69 E C 1.999 178.512 176.600 -0.145 0.000 1.000 69 E CA 1.523 57.852 56.400 -0.118 0.000 0.803 69 E CB -0.401 29.261 29.700 -0.064 0.000 0.750 69 E HN 0.358 nan 8.360 nan 0.000 0.448 70 G N 1.135 109.858 108.800 -0.128 0.000 2.421 70 G HA2 -0.255 3.706 3.960 0.001 0.000 0.216 70 G HA3 -0.255 3.706 3.960 0.001 0.000 0.216 70 G C 1.607 176.413 174.900 -0.156 0.000 1.171 70 G CA 0.764 45.799 45.100 -0.109 0.000 0.775 70 G HN 0.242 nan 8.290 nan 0.000 0.543 71 L N -0.100 120.973 121.223 -0.250 0.000 2.081 71 L HA -0.168 4.172 4.340 0.001 0.000 0.212 71 L C 3.013 179.618 176.870 -0.441 0.000 1.080 71 L CA 1.418 56.056 54.840 -0.336 0.000 0.754 71 L CB -0.238 41.539 42.059 -0.470 0.000 0.893 71 L HN 0.268 nan 8.230 nan 0.000 0.433 72 Q N 0.494 119.963 119.800 -0.551 0.000 2.083 72 Q HA -0.172 4.169 4.340 0.001 0.000 0.198 72 Q C 2.063 178.003 176.000 -0.101 0.000 0.969 72 Q CA 1.628 57.232 55.803 -0.331 0.000 0.838 72 Q CB 0.003 28.605 28.738 -0.227 0.000 0.900 72 Q HN 0.294 nan 8.270 nan 0.000 0.436 73 K N -0.840 119.508 120.400 -0.086 0.000 2.032 73 K HA -0.110 4.211 4.320 0.001 0.000 0.209 73 K C 2.016 178.634 176.600 0.029 0.000 1.048 73 K CA 1.606 57.881 56.287 -0.019 0.000 0.927 73 K CB -0.220 32.272 32.500 -0.013 0.000 0.712 73 K HN 0.067 nan 8.250 nan 0.000 0.441 74 V N 0.986 120.924 119.914 0.041 0.000 2.343 74 V HA -0.228 3.893 4.120 0.001 0.000 0.247 74 V C 2.288 178.473 176.094 0.151 0.000 1.051 74 V CA 1.467 63.856 62.300 0.148 0.000 1.036 74 V CB -0.322 31.549 31.823 0.080 0.000 0.654 74 V HN 0.106 nan 8.190 nan 0.000 0.451 75 V N -0.164 119.807 119.914 0.095 0.000 2.287 75 V HA -0.291 3.830 4.120 0.001 0.000 0.248 75 V C 2.608 178.741 176.094 0.065 0.000 1.053 75 V CA 2.472 64.835 62.300 0.105 0.000 1.027 75 V CB -0.772 31.146 31.823 0.159 0.000 0.646 75 V HN 0.562 nan 8.190 nan 0.000 0.447 76 S N -0.597 115.131 115.700 0.047 0.000 2.365 76 S HA -0.290 4.181 4.470 0.001 0.000 0.225 76 S C 2.130 176.728 174.600 -0.003 0.000 1.039 76 S CA 2.105 60.317 58.200 0.020 0.000 1.033 76 S CB -0.407 62.801 63.200 0.012 0.000 0.887 76 S HN 0.502 nan 8.310 nan 0.000 0.447 77 R N 0.851 121.349 120.500 -0.004 0.000 2.081 77 R HA 0.020 4.361 4.340 0.001 0.000 0.235 77 R C 2.294 178.540 176.300 -0.089 0.000 1.131 77 R CA 1.580 57.629 56.100 -0.085 0.000 0.960 77 R CB -1.204 29.014 30.300 -0.137 0.000 0.856 77 R HN 0.422 nan 8.270 nan 0.000 0.436 78 C N -0.057 119.259 119.300 0.025 0.000 2.425 78 C HA 0.008 4.468 4.460 0.001 0.000 0.277 78 C C 2.487 177.481 174.990 0.007 0.000 1.280 78 C CA 0.583 59.633 59.018 0.054 0.000 1.744 78 C CB -1.014 26.797 27.740 0.119 0.000 1.989 78 C HN 0.495 nan 8.230 nan 0.000 0.491 79 L N 0.216 121.438 121.223 -0.002 0.000 2.056 79 L HA -0.150 4.191 4.340 0.001 0.000 0.207 79 L C 2.566 179.419 176.870 -0.028 0.000 1.078 79 L CA 1.580 56.411 54.840 -0.015 0.000 0.749 79 L CB -0.785 41.265 42.059 -0.015 0.000 0.901 79 L HN 0.345 nan 8.230 nan 0.000 0.433 80 E N 0.368 120.543 120.200 -0.042 0.000 2.160 80 E HA -0.193 4.158 4.350 0.001 0.000 0.195 80 E C 2.051 178.611 176.600 -0.067 0.000 0.991 80 E CA 0.904 57.270 56.400 -0.056 0.000 0.810 80 E CB 0.020 29.675 29.700 -0.075 0.000 0.742 80 E HN 0.435 nan 8.360 nan 0.000 0.466 81 L N -1.237 119.940 121.223 -0.077 0.000 2.591 81 L HA 0.199 4.540 4.340 0.001 0.000 0.228 81 L C 1.069 177.917 176.870 -0.037 0.000 1.133 81 L CA 0.354 55.149 54.840 -0.075 0.000 0.880 81 L CB 0.387 42.381 42.059 -0.108 0.000 1.033 81 L HN 0.314 nan 8.230 nan 0.000 0.450 82 G N 0.305 109.088 108.800 -0.028 0.000 2.167 82 G HA2 -0.151 3.810 3.960 0.001 0.000 0.194 82 G HA3 -0.151 3.810 3.960 0.001 0.000 0.194 82 G C 0.184 175.072 174.900 -0.021 0.000 1.027 82 G CA -0.204 44.883 45.100 -0.022 0.000 0.717 82 G HN 0.392 nan 8.290 nan 0.000 0.501 83 A N 0.119 122.930 122.820 -0.015 0.000 2.409 83 A HA 0.864 5.185 4.320 0.001 0.000 0.267 83 A C 1.803 179.362 177.584 -0.042 0.000 1.127 83 A CA 0.887 52.912 52.037 -0.021 0.000 0.795 83 A CB 0.492 19.497 19.000 0.009 0.000 1.061 83 A HN 1.936 nan 8.150 nan 0.000 0.502 84 A N 2.608 125.360 122.820 -0.112 0.000 1.906 84 A HA -0.027 4.294 4.320 0.001 0.000 0.222 84 A C 1.437 179.031 177.584 0.016 0.000 1.282 84 A CA 2.546 54.486 52.037 -0.161 0.000 0.675 84 A CB -0.603 18.021 19.000 -0.627 0.000 0.838 84 A HN 1.768 nan 8.150 nan 0.000 0.469 85 S N -3.564 112.199 115.700 0.104 0.000 2.550 85 S HA 0.621 5.092 4.470 0.001 0.000 0.270 85 S C -1.272 173.378 174.600 0.083 0.000 1.145 85 S CA 0.135 58.441 58.200 0.177 0.000 0.852 85 S CB 1.630 65.093 63.200 0.438 0.000 1.119 85 S HN 1.806 nan 8.310 nan 0.000 0.465 86 A N 3.474 126.232 122.820 -0.103 0.000 2.480 86 A HA 0.729 5.050 4.320 0.001 0.000 0.289 86 A C -1.517 175.877 177.584 -0.318 0.000 1.044 86 A CA -0.564 51.425 52.037 -0.081 0.000 0.761 86 A CB 0.966 19.960 19.000 -0.011 0.000 1.289 86 A HN 0.827 nan 8.150 nan 0.000 0.401 87 H N 0.556 119.698 119.070 0.120 0.000 2.928 87 H HA 0.615 5.172 4.556 0.001 0.000 0.371 87 H C -1.321 174.116 175.328 0.182 0.000 1.186 87 H CA -0.126 55.983 56.048 0.100 0.000 1.134 87 H CB 2.185 31.956 29.762 0.014 0.000 1.824 87 H HN 0.823 nan 8.280 nan 0.000 0.554 88 Y N -0.656 119.786 120.300 0.236 0.000 2.598 88 Y HA 0.749 5.299 4.550 0.001 0.000 0.340 88 Y C -1.184 174.855 175.900 0.231 0.000 1.038 88 Y CA -1.209 57.014 58.100 0.206 0.000 1.100 88 Y CB 1.504 40.045 38.460 0.136 0.000 1.281 88 Y HN 0.396 nan 8.280 nan 0.000 0.488 89 I N 2.628 123.432 120.570 0.391 0.000 2.529 89 I HA 0.551 4.721 4.170 0.001 0.000 0.284 89 I C -0.708 175.654 176.117 0.408 0.000 1.088 89 I CA -1.123 60.388 61.300 0.351 0.000 1.062 89 I CB 1.716 40.050 38.000 0.556 0.000 1.218 89 I HN 0.953 nan 8.210 nan 0.000 0.442 90 A N 4.585 127.622 122.820 0.361 0.000 2.316 90 A HA 0.937 5.257 4.320 0.001 0.000 0.284 90 A C 0.299 177.840 177.584 -0.072 0.000 1.115 90 A CA 0.085 52.231 52.037 0.182 0.000 0.812 90 A CB 0.895 19.994 19.000 0.166 0.000 1.064 90 A HN 0.977 nan 8.150 nan 0.000 0.489 91 G N -0.776 107.756 108.800 -0.447 0.000 2.328 91 G HA2 0.471 4.432 3.960 0.001 0.000 0.299 91 G HA3 0.471 4.432 3.960 0.001 0.000 0.299 91 G C -0.791 173.477 174.900 -1.053 0.000 1.435 91 G CA 0.093 44.338 45.100 -1.425 0.000 0.865 91 G HN 1.119 nan 8.290 nan 0.000 0.601 92 T N 0.876 114.879 114.554 -0.919 0.000 2.771 92 T HA 0.445 4.796 4.350 0.001 0.000 0.281 92 T C 1.413 176.061 174.700 -0.086 0.000 0.982 92 T CA -0.606 61.285 62.100 -0.348 0.000 0.978 92 T CB 0.681 69.421 68.868 -0.212 0.000 0.930 92 T HN 0.361 nan 8.240 nan 0.000 0.447 93 M N 3.212 122.801 119.600 -0.019 0.000 2.686 93 M HA 0.083 4.563 4.480 0.001 0.000 0.246 93 M C 1.736 178.112 176.300 0.127 0.000 1.096 93 M CA 0.631 55.979 55.300 0.079 0.000 1.076 93 M CB -0.927 31.570 32.600 -0.171 0.000 1.504 93 M HN 0.787 nan 8.290 nan 0.000 0.524 94 E N 0.401 120.650 120.200 0.082 0.000 2.427 94 E HA -0.114 4.237 4.350 0.001 0.000 0.196 94 E C -0.006 176.647 176.600 0.087 0.000 1.028 94 E CA 0.271 56.722 56.400 0.084 0.000 0.864 94 E CB 0.366 30.097 29.700 0.052 0.000 0.813 94 E HN 0.211 nan 8.360 nan 0.000 0.514 95 D N 0.490 120.954 120.400 0.107 0.000 2.412 95 D HA 0.030 4.671 4.640 0.001 0.000 0.224 95 D C 1.044 177.436 176.300 0.153 0.000 1.093 95 D CA -0.325 53.747 54.000 0.121 0.000 0.850 95 D CB 1.032 41.905 40.800 0.123 0.000 1.046 95 D HN -0.014 nan 8.370 nan 0.000 0.507 96 M N 2.252 121.915 119.600 0.105 0.000 2.279 96 M HA -0.100 4.381 4.480 0.001 0.000 0.264 96 M C 1.633 177.980 176.300 0.078 0.000 1.062 96 M CA 0.980 56.330 55.300 0.083 0.000 1.099 96 M CB -1.106 31.526 32.600 0.053 0.000 1.394 96 M HN 0.318 nan 8.290 nan 0.000 0.426 97 T N 0.475 115.085 114.554 0.094 0.000 2.812 97 T HA -0.102 4.249 4.350 0.001 0.000 0.264 97 T C 1.521 176.290 174.700 0.115 0.000 1.042 97 T CA 0.942 63.094 62.100 0.087 0.000 1.140 97 T CB -0.406 68.514 68.868 0.087 0.000 0.870 97 T HN 0.306 nan 8.240 nan 0.000 0.445 98 F N 2.734 122.706 119.950 0.036 0.000 2.069 98 F HA -0.049 4.479 4.527 0.001 0.000 0.298 98 F C 2.477 178.331 175.800 0.089 0.000 1.113 98 F CA 1.075 59.103 58.000 0.047 0.000 1.214 98 F CB -0.985 38.021 39.000 0.010 0.000 0.978 98 F HN 0.144 nan 8.300 nan 0.000 0.474 99 A N -0.063 122.680 122.820 -0.128 0.000 1.892 99 A HA -0.309 4.011 4.320 0.001 0.000 0.218 99 A C 2.155 179.687 177.584 -0.087 0.000 1.188 99 A CA 2.145 54.089 52.037 -0.155 0.000 0.631 99 A CB -1.224 17.794 19.000 0.029 0.000 0.822 99 A HN 0.605 nan 8.150 nan 0.000 0.447 100 E N -0.298 119.876 120.200 -0.044 0.000 2.017 100 E HA -0.249 4.102 4.350 0.001 0.000 0.193 100 E C 2.190 178.750 176.600 -0.066 0.000 0.997 100 E CA 1.794 58.174 56.400 -0.034 0.000 0.804 100 E CB -0.316 29.378 29.700 -0.010 0.000 0.757 100 E HN 0.712 nan 8.360 nan 0.000 0.448 101 Q N -0.783 118.976 119.800 -0.069 0.000 2.181 101 Q HA -0.184 4.157 4.340 0.001 0.000 0.205 101 Q C 2.028 177.953 176.000 -0.127 0.000 0.980 101 Q CA 1.376 57.135 55.803 -0.072 0.000 0.862 101 Q CB -0.292 28.434 28.738 -0.019 0.000 0.905 101 Q HN 0.379 nan 8.270 nan 0.000 0.429 102 F N 1.072 120.798 119.950 -0.373 0.000 2.171 102 F HA -0.214 4.314 4.527 0.001 0.000 0.300 102 F C 1.692 177.358 175.800 -0.223 0.000 1.090 102 F CA 0.960 58.715 58.000 -0.410 0.000 1.293 102 F CB 0.008 38.564 39.000 -0.740 0.000 1.013 102 F HN -0.024 nan 8.300 nan 0.000 0.486 103 I N -0.249 120.098 120.570 -0.372 0.000 2.286 103 I HA -0.182 3.989 4.170 0.001 0.000 0.245 103 I C 2.540 178.476 176.117 -0.301 0.000 1.104 103 I CA 0.957 62.036 61.300 -0.369 0.000 1.397 103 I CB -1.620 36.295 38.000 -0.140 0.000 1.072 103 I HN 0.032 nan 8.210 nan 0.000 0.417 104 V N 1.417 121.207 119.914 -0.207 0.000 2.255 104 V HA -0.300 3.820 4.120 0.001 0.000 0.247 104 V C 2.553 178.535 176.094 -0.186 0.000 1.051 104 V CA 1.849 64.054 62.300 -0.158 0.000 1.018 104 V CB -0.764 30.996 31.823 -0.105 0.000 0.641 104 V HN 0.399 nan 8.190 nan 0.000 0.445 105 K N 0.360 120.631 120.400 -0.216 0.000 1.973 105 K HA -0.116 4.205 4.320 0.001 0.000 0.212 105 K C 2.386 178.828 176.600 -0.262 0.000 1.047 105 K CA 1.495 57.660 56.287 -0.203 0.000 0.937 105 K CB -0.641 31.763 32.500 -0.160 0.000 0.721 105 K HN 0.417 nan 8.250 nan 0.000 0.440 106 A N 1.429 123.999 122.820 -0.417 0.000 1.958 106 A HA -0.201 4.120 4.320 0.001 0.000 0.221 106 A C 2.422 179.850 177.584 -0.261 0.000 1.178 106 A CA 2.279 54.076 52.037 -0.399 0.000 0.642 106 A CB -1.454 17.128 19.000 -0.698 0.000 0.816 106 A HN 0.508 nan 8.150 nan 0.000 0.453 107 G N -0.953 107.696 108.800 -0.251 0.000 2.408 107 G HA2 -0.218 3.743 3.960 0.001 0.000 0.217 107 G HA3 -0.218 3.743 3.960 0.001 0.000 0.217 107 G C 1.628 176.443 174.900 -0.142 0.000 1.150 107 G CA 1.176 46.175 45.100 -0.169 0.000 0.776 107 G HN 0.602 nan 8.290 nan 0.000 0.542 108 K N -0.050 120.259 120.400 -0.151 0.000 2.062 108 K HA 0.127 4.448 4.320 0.001 0.000 0.205 108 K C 2.489 179.003 176.600 -0.144 0.000 1.051 108 K CA 0.538 56.747 56.287 -0.130 0.000 0.941 108 K CB -0.258 32.168 32.500 -0.123 0.000 0.719 108 K HN 0.291 nan 8.250 nan 0.000 0.440 109 L N 0.237 121.353 121.223 -0.178 0.000 2.127 109 L HA -0.199 4.142 4.340 0.001 0.000 0.211 109 L C 2.423 179.193 176.870 -0.167 0.000 1.089 109 L CA 1.289 56.001 54.840 -0.213 0.000 0.757 109 L CB -0.218 41.671 42.059 -0.283 0.000 0.899 109 L HN 0.327 nan 8.230 nan 0.000 0.434 110 M N -1.645 117.867 119.600 -0.146 0.000 2.514 110 M HA 0.188 4.668 4.480 0.001 0.000 0.258 110 M C 1.110 177.313 176.300 -0.161 0.000 1.159 110 M CA 0.657 55.859 55.300 -0.164 0.000 1.116 110 M CB 0.642 33.175 32.600 -0.112 0.000 1.333 110 M HN 0.336 nan 8.290 nan 0.000 0.487 111 G N 1.780 110.507 108.800 -0.121 0.000 2.248 111 G HA2 0.007 3.968 3.960 0.001 0.000 0.263 111 G HA3 0.007 3.968 3.960 0.001 0.000 0.263 111 G C 0.166 175.021 174.900 -0.074 0.000 1.082 111 G CA 0.024 45.067 45.100 -0.094 0.000 0.863 111 G HN 0.835 nan 8.290 nan 0.000 0.495 112 G N -1.825 106.933 108.800 -0.071 0.000 2.368 112 G HA2 0.570 4.531 3.960 0.001 0.000 0.302 112 G HA3 0.570 4.531 3.960 0.001 0.000 0.302 112 G C -1.697 173.177 174.900 -0.043 0.000 1.329 112 G CA -0.044 45.027 45.100 -0.047 0.000 0.935 112 G HN 1.732 nan 8.290 nan 0.000 0.590 113 L N 0.198 121.406 121.223 -0.024 0.000 2.580 113 L HA 0.644 4.985 4.340 0.001 0.000 0.266 113 L C -0.192 176.679 176.870 0.003 0.000 0.955 113 L CA -0.497 54.333 54.840 -0.016 0.000 0.886 113 L CB 1.781 43.820 42.059 -0.033 0.000 1.263 113 L HN 0.656 nan 8.230 nan 0.000 0.406 114 D N 3.624 124.035 120.400 0.018 0.000 2.369 114 D HA 0.164 4.805 4.640 0.001 0.000 0.231 114 D C 0.070 176.383 176.300 0.022 0.000 0.967 114 D CA 0.816 54.831 54.000 0.025 0.000 0.905 114 D CB 0.646 41.470 40.800 0.040 0.000 1.044 114 D HN 0.443 nan 8.370 nan 0.000 0.487 115 M N 1.480 121.094 119.600 0.023 0.000 2.204 115 M HA 0.276 4.757 4.480 0.001 0.000 0.293 115 M C -2.002 174.302 176.300 0.007 0.000 0.994 115 M CA -0.793 54.517 55.300 0.016 0.000 0.925 115 M CB 2.326 34.941 32.600 0.025 0.000 1.577 115 M HN -0.176 nan 8.290 nan 0.000 0.439 116 L N 7.341 128.559 121.223 -0.008 0.000 2.280 116 L HA 0.607 4.948 4.340 0.001 0.000 0.287 116 L C -1.557 175.280 176.870 -0.056 0.000 1.023 116 L CA -0.086 54.743 54.840 -0.019 0.000 0.819 116 L CB 0.996 43.045 42.059 -0.017 0.000 1.212 116 L HN 0.679 nan 8.230 nan 0.000 0.420 117 I N 6.898 127.438 120.570 -0.050 0.000 2.371 117 I HA 0.288 4.459 4.170 0.001 0.000 0.282 117 I C -0.731 175.301 176.117 -0.141 0.000 1.031 117 I CA -0.431 60.816 61.300 -0.089 0.000 1.180 117 I CB 0.988 38.959 38.000 -0.048 0.000 1.336 117 I HN 0.456 nan 8.210 nan 0.000 0.467 118 L N 6.223 127.275 121.223 -0.286 0.000 2.264 118 L HA 0.394 4.734 4.340 0.001 0.000 0.289 118 L C 0.464 177.071 176.870 -0.439 0.000 1.044 118 L CA 0.049 54.544 54.840 -0.573 0.000 0.807 118 L CB 1.101 42.506 42.059 -1.089 0.000 1.192 118 L HN 0.609 nan 8.230 nan 0.000 0.425 119 N N 0.244 118.797 118.700 -0.245 0.000 2.209 119 N HA -0.051 4.690 4.740 0.001 0.000 0.249 119 N C 0.318 175.880 175.510 0.087 0.000 1.146 119 N CA -0.280 52.766 53.050 -0.008 0.000 0.800 119 N CB 0.479 38.965 38.487 -0.003 0.000 1.521 119 N HN 0.665 nan 8.380 nan 0.000 0.498 120 H N 1.443 120.615 119.070 0.170 0.000 2.852 120 H HA 0.330 4.887 4.556 0.001 0.000 0.362 120 H C 0.313 175.774 175.328 0.222 0.000 1.122 120 H CA 0.378 56.525 56.048 0.165 0.000 1.419 120 H CB 0.673 30.509 29.762 0.122 0.000 1.401 120 H HN 0.350 nan 8.280 nan 0.000 0.609 121 I N -1.439 119.264 120.570 0.222 0.000 3.095 121 I HA 0.368 4.539 4.170 0.001 0.000 0.310 121 I C -0.086 176.141 176.117 0.184 0.000 1.196 121 I CA -1.269 60.134 61.300 0.172 0.000 0.985 121 I CB 2.437 40.544 38.000 0.179 0.000 1.250 121 I HN 0.667 nan 8.210 nan 0.000 0.446 122 T N -0.159 114.490 114.554 0.160 0.000 2.898 122 T HA 0.104 4.455 4.350 0.001 0.000 0.301 122 T C 0.280 175.034 174.700 0.089 0.000 1.049 122 T CA -0.376 61.795 62.100 0.119 0.000 1.095 122 T CB 1.013 69.946 68.868 0.108 0.000 0.976 122 T HN 0.778 nan 8.240 nan 0.000 0.539 123 Q N 1.371 121.205 119.800 0.057 0.000 3.002 123 Q HA -0.070 4.271 4.340 0.001 0.000 0.384 123 Q C -0.758 175.256 176.000 0.024 0.000 1.084 123 Q CA 1.150 56.971 55.803 0.030 0.000 1.189 123 Q CB -0.121 28.630 28.738 0.021 0.000 1.072 123 Q HN 0.856 nan 8.270 nan 0.000 0.443 124 T N 3.403 117.949 114.554 -0.014 0.000 2.879 124 T HA 0.468 4.819 4.350 0.001 0.000 0.290 124 T C -0.982 173.673 174.700 -0.075 0.000 0.993 124 T CA -0.634 61.430 62.100 -0.061 0.000 0.975 124 T CB 1.396 70.152 68.868 -0.186 0.000 0.981 124 T HN 0.558 nan 8.240 nan 0.000 0.439 125 S N 2.713 118.387 115.700 -0.043 0.000 2.568 125 S HA 0.708 5.179 4.470 0.001 0.000 0.293 125 S C -0.760 173.827 174.600 -0.021 0.000 1.089 125 S CA -1.155 57.026 58.200 -0.031 0.000 0.945 125 S CB 0.996 64.198 63.200 0.004 0.000 1.077 125 S HN 0.383 nan 8.310 nan 0.000 0.485 126 L N 3.371 124.580 121.223 -0.024 0.000 2.369 126 L HA 0.578 4.919 4.340 0.001 0.000 0.279 126 L C 0.519 177.403 176.870 0.022 0.000 1.108 126 L CA 0.682 55.520 54.840 -0.003 0.000 0.852 126 L CB -0.387 41.664 42.059 -0.013 0.000 1.169 126 L HN 1.112 nan 8.230 nan 0.000 0.452 127 S N 3.023 118.754 115.700 0.050 0.000 2.567 127 S HA 0.560 5.031 4.470 0.001 0.000 0.270 127 S C -0.744 173.888 174.600 0.053 0.000 1.152 127 S CA -1.101 57.115 58.200 0.026 0.000 0.835 127 S CB 0.904 64.120 63.200 0.027 0.000 1.115 127 S HN 0.322 nan 8.310 nan 0.000 0.459 128 L N 2.251 123.466 121.223 -0.014 0.000 2.490 128 L HA 0.281 4.622 4.340 0.001 0.000 0.274 128 L C 0.441 177.368 176.870 0.095 0.000 1.201 128 L CA -0.447 54.412 54.840 0.032 0.000 0.869 128 L CB -0.112 41.931 42.059 -0.026 0.000 1.123 128 L HN 0.762 nan 8.230 nan 0.000 0.484 129 F N 4.882 124.883 119.950 0.086 0.000 2.607 129 F HA -0.017 4.511 4.527 0.001 0.000 0.374 129 F C 1.204 177.164 175.800 0.267 0.000 1.104 129 F CA 0.331 58.440 58.000 0.182 0.000 1.296 129 F CB 0.091 39.148 39.000 0.095 0.000 1.085 129 F HN 0.627 nan 8.300 nan 0.000 0.584 130 H N 1.339 119.810 119.070 -0.998 0.000 3.780 130 H HA 0.184 4.740 4.556 0.001 0.000 0.266 130 H C -0.290 174.571 175.328 -0.778 0.000 1.144 130 H CA -0.419 55.166 56.048 -0.772 0.000 1.176 130 H CB -1.313 28.260 29.762 -0.315 0.000 1.690 130 H HN 0.396 nan 8.280 nan 0.000 0.835 131 D N 2.990 122.692 120.400 -1.162 0.000 2.370 131 D HA 0.051 4.692 4.640 0.001 0.000 0.235 131 D C 0.458 176.549 176.300 -0.348 0.000 1.228 131 D CA 0.857 54.489 54.000 -0.613 0.000 0.884 131 D CB 1.089 41.762 40.800 -0.212 0.000 1.201 131 D HN 0.576 nan 8.370 nan 0.000 0.456 132 D N -1.023 119.289 120.400 -0.147 0.000 2.451 132 D HA 0.093 4.734 4.640 0.001 0.000 0.259 132 D C 0.918 177.249 176.300 0.051 0.000 1.201 132 D CA -0.600 53.383 54.000 -0.028 0.000 1.028 132 D CB 0.702 41.503 40.800 0.002 0.000 1.095 132 D HN 0.171 nan 8.370 nan 0.000 0.539 133 I N -0.564 120.025 120.570 0.032 0.000 2.761 133 I HA -0.127 4.043 4.170 0.001 0.000 0.261 133 I C 1.592 177.692 176.117 -0.028 0.000 1.198 133 I CA 1.104 62.407 61.300 0.005 0.000 1.482 133 I CB -0.508 37.453 38.000 -0.064 0.000 1.100 133 I HN 0.399 nan 8.210 nan 0.000 0.445 134 H N -0.843 118.245 119.070 0.030 0.000 2.423 134 H HA -0.039 4.518 4.556 0.001 0.000 0.297 134 H C 2.406 177.751 175.328 0.029 0.000 1.075 134 H CA 1.414 57.477 56.048 0.025 0.000 1.342 134 H CB -0.101 29.668 29.762 0.012 0.000 1.395 134 H HN 0.328 nan 8.280 nan 0.000 0.530 135 S N -0.079 115.707 115.700 0.142 0.000 2.355 135 S HA -0.091 4.380 4.470 0.001 0.000 0.222 135 S C 2.374 177.038 174.600 0.107 0.000 1.031 135 S CA 1.156 59.413 58.200 0.095 0.000 0.993 135 S CB -0.354 62.873 63.200 0.044 0.000 0.859 135 S HN 0.129 nan 8.310 nan 0.000 0.453 136 V N 2.296 122.282 119.914 0.120 0.000 2.407 136 V HA -0.097 4.023 4.120 0.001 0.000 0.248 136 V C 2.623 178.764 176.094 0.078 0.000 1.055 136 V CA 2.051 64.419 62.300 0.114 0.000 1.049 136 V CB -0.779 31.114 31.823 0.116 0.000 0.662 136 V HN 0.464 nan 8.190 nan 0.000 0.455 137 R N -0.109 120.434 120.500 0.072 0.000 2.081 137 R HA -0.147 4.194 4.340 0.001 0.000 0.235 137 R C 2.604 178.958 176.300 0.090 0.000 1.131 137 R CA 1.214 57.356 56.100 0.070 0.000 0.960 137 R CB -0.210 30.129 30.300 0.064 0.000 0.856 137 R HN 0.300 nan 8.270 nan 0.000 0.436 138 R N 0.262 120.823 120.500 0.101 0.000 2.133 138 R HA -0.168 4.172 4.340 0.001 0.000 0.245 138 R C 2.229 178.586 176.300 0.095 0.000 1.137 138 R CA 1.844 58.001 56.100 0.095 0.000 0.947 138 R CB -0.933 29.419 30.300 0.086 0.000 0.865 138 R HN 0.205 nan 8.270 nan 0.000 0.437 139 V N 1.130 121.100 119.914 0.094 0.000 2.343 139 V HA -0.272 3.849 4.120 0.001 0.000 0.247 139 V C 2.488 178.633 176.094 0.085 0.000 1.051 139 V CA 1.625 63.983 62.300 0.095 0.000 1.036 139 V CB -0.387 31.497 31.823 0.102 0.000 0.654 139 V HN 0.226 nan 8.190 nan 0.000 0.451 140 M N -0.716 118.935 119.600 0.084 0.000 2.175 140 M HA -0.069 4.412 4.480 0.001 0.000 0.264 140 M C 2.179 178.568 176.300 0.148 0.000 1.063 140 M CA 1.352 56.717 55.300 0.109 0.000 1.119 140 M CB -1.198 31.452 32.600 0.084 0.000 1.377 140 M HN 0.389 nan 8.290 nan 0.000 0.415 141 E N -0.025 120.244 120.200 0.116 0.000 2.047 141 E HA -0.088 4.263 4.350 0.001 0.000 0.191 141 E C 2.305 178.977 176.600 0.120 0.000 0.987 141 E CA 1.223 57.688 56.400 0.109 0.000 0.799 141 E CB -0.209 29.549 29.700 0.097 0.000 0.752 141 E HN 0.327 nan 8.360 nan 0.000 0.449 142 V N 2.080 122.072 119.914 0.131 0.000 2.331 142 V HA -0.147 3.974 4.120 0.001 0.000 0.242 142 V C 1.750 177.924 176.094 0.134 0.000 1.034 142 V CA 1.478 63.895 62.300 0.194 0.000 1.027 142 V CB -0.482 31.452 31.823 0.185 0.000 0.667 142 V HN 0.128 nan 8.190 nan 0.000 0.457 143 N N -0.892 117.810 118.700 0.003 0.000 2.396 143 N HA -0.044 4.697 4.740 0.001 0.000 0.180 143 N C 1.233 176.458 175.510 -0.477 0.000 1.028 143 N CA 1.193 54.095 53.050 -0.246 0.000 0.893 143 N CB 0.024 38.441 38.487 -0.117 0.000 0.967 143 N HN 0.586 nan 8.380 nan 0.000 0.440 144 F N -0.894 118.869 119.950 -0.311 0.000 2.334 144 F HA 0.264 4.791 4.527 0.001 0.000 0.269 144 F C 1.588 177.346 175.800 -0.070 0.000 0.879 144 F CA -0.303 57.554 58.000 -0.239 0.000 1.102 144 F CB -0.527 38.385 39.000 -0.147 0.000 1.032 144 F HN -0.182 nan 8.300 nan 0.000 0.782 145 L N 1.108 122.233 121.223 -0.163 0.000 2.046 145 L HA -0.086 4.255 4.340 0.001 0.000 0.208 145 L C 2.656 179.439 176.870 -0.145 0.000 1.077 145 L CA 2.491 57.186 54.840 -0.242 0.000 0.747 145 L CB -1.080 40.971 42.059 -0.013 0.000 0.896 145 L HN 0.412 nan 8.230 nan 0.000 0.432 146 S N -1.779 113.951 115.700 0.050 0.000 2.383 146 S HA -0.259 4.212 4.470 0.001 0.000 0.229 146 S C 2.077 176.813 174.600 0.227 0.000 1.030 146 S CA 1.189 59.492 58.200 0.172 0.000 1.002 146 S CB -1.050 62.350 63.200 0.334 0.000 0.829 146 S HN 0.450 nan 8.310 nan 0.000 0.467 147 Y N 2.137 122.416 120.300 -0.035 0.000 2.128 147 Y HA -0.057 4.493 4.550 0.001 0.000 0.284 147 Y C 2.838 178.757 175.900 0.032 0.000 1.154 147 Y CA 0.370 58.481 58.100 0.018 0.000 1.149 147 Y CB -1.136 37.334 38.460 0.016 0.000 0.976 147 Y HN 0.149 nan 8.280 nan 0.000 0.505 148 V N -1.209 118.616 119.914 -0.148 0.000 2.295 148 V HA -0.259 3.862 4.120 0.001 0.000 0.246 148 V C 2.375 178.378 176.094 -0.151 0.000 1.049 148 V CA 1.541 63.588 62.300 -0.423 0.000 1.024 148 V CB -1.084 30.184 31.823 -0.926 0.000 0.648 148 V HN 0.205 nan 8.190 nan 0.000 0.447 149 V N -0.453 119.402 119.914 -0.098 0.000 2.287 149 V HA -0.370 3.750 4.120 0.001 0.000 0.248 149 V C 2.378 178.486 176.094 0.024 0.000 1.053 149 V CA 2.616 64.901 62.300 -0.024 0.000 1.027 149 V CB -0.574 31.249 31.823 -0.001 0.000 0.646 149 V HN 0.457 nan 8.190 nan 0.000 0.447 150 M N 0.329 119.965 119.600 0.059 0.000 2.123 150 M HA -0.134 4.347 4.480 0.001 0.000 0.263 150 M C 2.554 178.900 176.300 0.077 0.000 1.069 150 M CA 2.076 57.417 55.300 0.068 0.000 1.133 150 M CB -0.545 32.108 32.600 0.087 0.000 1.356 150 M HN 0.588 nan 8.290 nan 0.000 0.415 151 S N -0.429 115.354 115.700 0.139 0.000 2.370 151 S HA -0.153 4.318 4.470 0.001 0.000 0.226 151 S C 1.820 176.498 174.600 0.130 0.000 1.033 151 S CA 1.938 60.250 58.200 0.188 0.000 1.011 151 S CB -0.979 62.484 63.200 0.439 0.000 0.852 151 S HN 0.397 nan 8.310 nan 0.000 0.457 152 T N 2.811 117.425 114.554 0.101 0.000 2.652 152 T HA 0.020 4.370 4.350 0.001 0.000 0.267 152 T C 2.268 176.994 174.700 0.042 0.000 1.039 152 T CA 1.675 63.816 62.100 0.069 0.000 1.153 152 T CB -1.061 67.833 68.868 0.043 0.000 0.863 152 T HN 0.666 nan 8.240 nan 0.000 0.428 153 A N 1.400 124.236 122.820 0.027 0.000 1.908 153 A HA 0.056 4.377 4.320 0.001 0.000 0.218 153 A C 2.554 180.137 177.584 -0.001 0.000 1.181 153 A CA 2.035 54.075 52.037 0.005 0.000 0.627 153 A CB -1.043 17.951 19.000 -0.009 0.000 0.818 153 A HN 0.536 nan 8.150 nan 0.000 0.445 154 A N -0.894 121.932 122.820 0.009 0.000 2.119 154 A HA 0.184 4.504 4.320 0.001 0.000 0.216 154 A C 2.035 179.626 177.584 0.012 0.000 1.152 154 A CA 0.861 52.897 52.037 -0.002 0.000 0.708 154 A CB -0.461 18.542 19.000 0.004 0.000 0.805 154 A HN 0.479 nan 8.150 nan 0.000 0.460 155 L N -0.229 121.013 121.223 0.032 0.000 2.021 155 L HA -0.177 4.164 4.340 0.001 0.000 0.215 155 L C -0.480 176.401 176.870 0.018 0.000 1.074 155 L CA 2.078 56.940 54.840 0.036 0.000 0.760 155 L CB -1.229 40.857 42.059 0.046 0.000 0.889 155 L HN 0.258 nan 8.230 nan 0.000 0.433 156 P HA -0.216 nan 4.420 nan 0.000 0.213 156 P C 1.832 179.129 177.300 -0.004 0.000 1.170 156 P CA 1.683 64.783 63.100 0.001 0.000 0.902 156 P CB -0.018 31.678 31.700 -0.006 0.000 0.789 157 M N -1.967 117.626 119.600 -0.012 0.000 2.149 157 M HA -0.161 4.320 4.480 0.001 0.000 0.261 157 M C 1.846 178.143 176.300 -0.006 0.000 1.064 157 M CA 1.528 56.818 55.300 -0.017 0.000 1.102 157 M CB -0.900 31.682 32.600 -0.031 0.000 1.369 157 M HN -0.076 nan 8.290 nan 0.000 0.408 158 L N 0.304 121.528 121.223 0.002 0.000 2.141 158 L HA -0.134 4.207 4.340 0.001 0.000 0.209 158 L C 2.187 179.064 176.870 0.013 0.000 1.094 158 L CA 1.807 56.653 54.840 0.011 0.000 0.763 158 L CB -0.642 41.431 42.059 0.022 0.000 0.908 158 L HN 0.198 nan 8.230 nan 0.000 0.437 159 K N -1.339 119.068 120.400 0.011 0.000 2.155 159 K HA -0.174 4.146 4.320 0.001 0.000 0.203 159 K C 2.030 178.633 176.600 0.004 0.000 1.052 159 K CA 0.776 57.069 56.287 0.009 0.000 0.948 159 K CB 0.009 32.514 32.500 0.008 0.000 0.728 159 K HN 0.133 nan 8.250 nan 0.000 0.448 160 Q N 0.838 120.638 119.800 0.001 0.000 2.224 160 Q HA -0.085 4.256 4.340 0.001 0.000 0.203 160 Q C 1.582 177.582 176.000 0.000 0.000 0.970 160 Q CA 1.715 57.516 55.803 -0.002 0.000 0.865 160 Q CB 0.115 28.849 28.738 -0.007 0.000 0.922 160 Q HN 0.245 nan 8.270 nan 0.000 0.445 161 S N -1.510 114.192 115.700 0.003 0.000 2.559 161 S HA 0.183 4.653 4.470 0.001 0.000 0.226 161 S C 0.001 174.607 174.600 0.010 0.000 1.000 161 S CA -0.034 58.170 58.200 0.006 0.000 0.948 161 S CB 0.096 63.300 63.200 0.008 0.000 0.870 161 S HN 0.396 nan 8.310 nan 0.000 0.497 162 N N 1.726 120.433 118.700 0.011 0.000 2.756 162 N HA -0.100 4.641 4.740 0.001 0.000 0.248 162 N C 0.392 175.913 175.510 0.020 0.000 1.062 162 N CA 0.887 53.946 53.050 0.015 0.000 0.696 162 N CB -1.640 36.855 38.487 0.014 0.000 0.946 162 N HN 0.702 nan 8.380 nan 0.000 0.548 163 G N -0.898 107.914 108.800 0.020 0.000 2.489 163 G HA2 0.589 4.550 3.960 0.001 0.000 0.271 163 G HA3 0.589 4.550 3.960 0.001 0.000 0.271 163 G C -0.241 174.673 174.900 0.024 0.000 1.427 163 G CA 0.090 45.202 45.100 0.021 0.000 1.057 163 G HN 0.250 nan 8.290 nan 0.000 0.532 164 S N -1.345 114.367 115.700 0.019 0.000 2.541 164 S HA 0.528 4.998 4.470 0.001 0.000 0.271 164 S C -0.906 173.694 174.600 -0.001 0.000 1.133 164 S CA -0.402 57.806 58.200 0.014 0.000 0.876 164 S CB 1.737 64.945 63.200 0.012 0.000 1.105 164 S HN 0.482 nan 8.310 nan 0.000 0.470 165 I N 1.776 122.338 120.570 -0.013 0.000 2.433 165 I HA 0.626 4.797 4.170 0.001 0.000 0.292 165 I C -0.110 175.943 176.117 -0.106 0.000 1.001 165 I CA -0.887 60.380 61.300 -0.055 0.000 1.119 165 I CB 1.742 39.718 38.000 -0.040 0.000 1.289 165 I HN 0.730 nan 8.210 nan 0.000 0.438 166 A N 6.643 129.383 122.820 -0.134 0.000 2.249 166 A HA 0.655 4.975 4.320 0.001 0.000 0.314 166 A C -0.498 176.949 177.584 -0.229 0.000 1.290 166 A CA -0.449 51.496 52.037 -0.153 0.000 0.893 166 A CB 0.694 19.623 19.000 -0.118 0.000 1.165 166 A HN 0.464 nan 8.150 nan 0.000 0.530 167 V N 4.941 124.707 119.914 -0.246 0.000 2.350 167 V HA 0.221 4.342 4.120 0.001 0.000 0.276 167 V C -0.189 175.834 176.094 -0.119 0.000 1.028 167 V CA -0.527 61.623 62.300 -0.250 0.000 0.860 167 V CB 0.872 32.490 31.823 -0.342 0.000 0.990 167 V HN 0.667 nan 8.190 nan 0.000 0.453 168 I N 4.491 125.034 120.570 -0.045 0.000 2.352 168 I HA 0.447 4.618 4.170 0.001 0.000 0.290 168 I C 0.503 176.624 176.117 0.008 0.000 1.036 168 I CA 0.803 62.090 61.300 -0.020 0.000 1.336 168 I CB 0.917 38.915 38.000 -0.003 0.000 1.407 168 I HN 0.728 nan 8.210 nan 0.000 0.497 169 S N 4.644 120.317 115.700 -0.044 0.000 2.851 169 S HA 0.726 5.196 4.470 0.001 0.000 0.317 169 S C -0.488 174.083 174.600 -0.048 0.000 1.144 169 S CA -0.365 57.794 58.200 -0.069 0.000 0.862 169 S CB 1.975 65.116 63.200 -0.098 0.000 1.259 169 S HN 0.630 nan 8.310 nan 0.000 0.564 170 S N -0.366 115.306 115.700 -0.048 0.000 2.677 170 S HA 0.548 5.019 4.470 0.001 0.000 0.304 170 S C 1.080 175.713 174.600 0.055 0.000 1.108 170 S CA -0.764 57.458 58.200 0.037 0.000 0.944 170 S CB 0.757 64.024 63.200 0.112 0.000 1.127 170 S HN 0.664 nan 8.310 nan 0.000 0.511 171 L N 1.741 123.041 121.223 0.128 0.000 2.187 171 L HA -0.065 4.276 4.340 0.001 0.000 0.213 171 L C 2.467 179.552 176.870 0.357 0.000 1.100 171 L CA 1.519 56.502 54.840 0.238 0.000 0.765 171 L CB -0.647 41.600 42.059 0.314 0.000 0.904 171 L HN 0.810 nan 8.230 nan 0.000 0.437 172 A N -0.165 122.872 122.820 0.362 0.000 2.239 172 A HA 0.104 4.425 4.320 0.001 0.000 0.209 172 A C 1.970 179.761 177.584 0.344 0.000 1.171 172 A CA 0.999 53.332 52.037 0.494 0.000 0.768 172 A CB -0.618 18.650 19.000 0.448 0.000 0.790 172 A HN 0.427 nan 8.150 nan 0.000 0.478 173 G N -1.593 107.263 108.800 0.094 0.000 3.126 173 G HA2 0.190 4.151 3.960 0.001 0.000 0.224 173 G HA3 0.190 4.151 3.960 0.001 0.000 0.224 173 G C 1.195 175.626 174.900 -0.781 0.000 1.142 173 G CA 0.029 45.015 45.100 -0.189 0.000 0.759 173 G HN 0.285 nan 8.290 nan 0.000 0.550 174 K N -0.274 119.918 120.400 -0.347 0.000 2.511 174 K HA 0.254 4.575 4.320 0.001 0.000 0.206 174 K C 0.419 177.014 176.600 -0.008 0.000 1.333 174 K CA 0.405 56.504 56.287 -0.313 0.000 0.957 174 K CB 1.431 33.912 32.500 -0.031 0.000 1.172 174 K HN 0.328 nan 8.250 nan 0.000 0.547 175 V N -0.888 119.136 119.914 0.182 0.000 3.181 175 V HA 0.620 4.741 4.120 0.001 0.000 0.308 175 V C -0.465 175.727 176.094 0.163 0.000 1.214 175 V CA -0.931 61.474 62.300 0.175 0.000 1.053 175 V CB 1.542 33.342 31.823 -0.040 0.000 1.069 175 V HN 0.183 nan 8.190 nan 0.000 0.441 176 T N -0.030 114.501 114.554 -0.037 0.000 2.907 176 T HA 0.796 5.147 4.350 0.001 0.000 0.284 176 T C -1.083 173.434 174.700 -0.304 0.000 1.004 176 T CA -0.285 61.787 62.100 -0.047 0.000 1.063 176 T CB 1.026 69.864 68.868 -0.051 0.000 0.992 176 T HN 0.764 nan 8.240 nan 0.000 0.483 177 Y N 0.657 121.013 120.300 0.094 0.000 2.512 177 Y HA 0.566 5.117 4.550 0.001 0.000 0.348 177 Y C -2.181 173.756 175.900 0.062 0.000 0.990 177 Y CA -2.597 55.548 58.100 0.075 0.000 1.033 177 Y CB 1.217 39.730 38.460 0.088 0.000 1.259 177 Y HN 0.588 nan 8.280 nan 0.000 0.461 178 P HA 0.252 nan 4.420 nan 0.000 0.275 178 P C -0.242 177.134 177.300 0.127 0.000 1.227 178 P CA -0.039 63.136 63.100 0.125 0.000 0.781 178 P CB 0.964 32.716 31.700 0.087 0.000 0.906 179 M N -0.387 119.281 119.600 0.113 0.000 3.090 179 M HA -0.134 4.347 4.480 0.001 0.000 0.233 179 M C -0.018 176.350 176.300 0.113 0.000 0.527 179 M CA 0.200 55.561 55.300 0.102 0.000 0.889 179 M CB -1.886 30.753 32.600 0.065 0.000 3.157 179 M HN 0.187 nan 8.290 nan 0.000 0.318 180 V N -0.455 119.544 119.914 0.142 0.000 3.047 180 V HA 0.480 4.601 4.120 0.001 0.000 0.374 180 V C 1.328 177.545 176.094 0.206 0.000 1.399 180 V CA 0.883 63.276 62.300 0.156 0.000 1.251 180 V CB 0.875 32.771 31.823 0.120 0.000 1.228 180 V HN 0.466 nan 8.190 nan 0.000 0.589 181 A N 1.751 124.663 122.820 0.153 0.000 1.859 181 A HA -0.124 4.197 4.320 0.001 0.000 0.218 181 A C 0.089 177.689 177.584 0.026 0.000 1.209 181 A CA 2.667 54.730 52.037 0.043 0.000 0.639 181 A CB -1.668 17.288 19.000 -0.073 0.000 0.835 181 A HN 0.571 nan 8.150 nan 0.000 0.450 182 P HA -0.163 nan 4.420 nan 0.000 0.216 182 P C 1.477 178.841 177.300 0.107 0.000 1.150 182 P CA 1.380 64.519 63.100 0.065 0.000 0.837 182 P CB -0.180 31.607 31.700 0.145 0.000 0.786 183 Y N 0.123 120.445 120.300 0.037 0.000 2.163 183 Y HA -0.135 4.416 4.550 0.001 0.000 0.288 183 Y C 2.656 178.592 175.900 0.060 0.000 1.136 183 Y CA 1.922 60.047 58.100 0.043 0.000 1.147 183 Y CB -0.843 37.649 38.460 0.053 0.000 0.987 183 Y HN -0.116 nan 8.280 nan 0.000 0.509 184 S N 0.025 115.799 115.700 0.123 0.000 2.402 184 S HA -0.128 4.342 4.470 0.001 0.000 0.229 184 S C 2.197 176.837 174.600 0.068 0.000 1.021 184 S CA 1.027 59.290 58.200 0.105 0.000 0.974 184 S CB -0.763 62.545 63.200 0.181 0.000 0.800 184 S HN 0.622 nan 8.310 nan 0.000 0.484 185 A N 1.231 124.027 122.820 -0.039 0.000 1.930 185 A HA -0.042 4.279 4.320 0.001 0.000 0.217 185 A C 2.433 179.964 177.584 -0.087 0.000 1.175 185 A CA 2.066 54.045 52.037 -0.097 0.000 0.627 185 A CB -1.080 17.841 19.000 -0.131 0.000 0.815 185 A HN 0.792 nan 8.150 nan 0.000 0.443 186 S N -0.778 114.864 115.700 -0.097 0.000 2.414 186 S HA -0.067 4.404 4.470 0.001 0.000 0.227 186 S C 1.819 176.348 174.600 -0.119 0.000 1.022 186 S CA 1.101 59.225 58.200 -0.126 0.000 0.958 186 S CB -0.121 63.026 63.200 -0.089 0.000 0.797 186 S HN 0.387 nan 8.310 nan 0.000 0.493 187 K N 0.796 121.112 120.400 -0.139 0.000 2.076 187 K HA 0.209 4.529 4.320 0.001 0.000 0.204 187 K C 1.645 178.243 176.600 -0.005 0.000 1.051 187 K CA 0.700 56.917 56.287 -0.116 0.000 0.949 187 K CB -0.897 31.467 32.500 -0.226 0.000 0.726 187 K HN 0.435 nan 8.250 nan 0.000 0.443 188 F N 1.723 121.606 119.950 -0.111 0.000 2.095 188 F HA -0.206 4.322 4.527 0.001 0.000 0.298 188 F C 2.403 178.153 175.800 -0.083 0.000 1.104 188 F CA 1.530 59.487 58.000 -0.071 0.000 1.232 188 F CB -0.680 38.275 39.000 -0.074 0.000 0.987 188 F HN 0.029 nan 8.300 nan 0.000 0.475 189 A N -0.131 122.677 122.820 -0.020 0.000 1.972 189 A HA -0.139 4.181 4.320 0.001 0.000 0.219 189 A C 2.240 179.821 177.584 -0.005 0.000 1.169 189 A CA 1.385 53.251 52.037 -0.286 0.000 0.635 189 A CB -1.051 17.375 19.000 -0.957 0.000 0.810 189 A HN 0.408 nan 8.150 nan 0.000 0.446 190 L N -0.672 120.674 121.223 0.204 0.000 1.994 190 L HA -0.216 4.125 4.340 0.001 0.000 0.208 190 L C 2.475 179.606 176.870 0.434 0.000 1.071 190 L CA 1.758 56.908 54.840 0.518 0.000 0.745 190 L CB -0.620 41.626 42.059 0.311 0.000 0.892 190 L HN 0.348 nan 8.230 nan 0.000 0.431 191 D N 0.050 120.561 120.400 0.184 0.000 2.104 191 D HA -0.159 4.481 4.640 0.001 0.000 0.194 191 D C 2.088 178.483 176.300 0.158 0.000 0.994 191 D CA 1.520 55.588 54.000 0.113 0.000 0.830 191 D CB -0.228 40.541 40.800 -0.051 0.000 0.959 191 D HN 0.251 nan 8.370 nan 0.000 0.452 192 G N -0.507 108.386 108.800 0.155 0.000 2.459 192 G HA2 -0.297 3.664 3.960 0.001 0.000 0.217 192 G HA3 -0.297 3.664 3.960 0.001 0.000 0.217 192 G C 1.631 176.649 174.900 0.197 0.000 1.183 192 G CA 0.844 46.034 45.100 0.149 0.000 0.776 192 G HN 0.368 nan 8.290 nan 0.000 0.552 193 F N 0.454 120.506 119.950 0.170 0.000 2.060 193 F HA 0.117 4.645 4.527 0.001 0.000 0.295 193 F C 2.313 178.124 175.800 0.018 0.000 1.120 193 F CA 1.336 59.398 58.000 0.104 0.000 1.205 193 F CB -0.246 38.859 39.000 0.176 0.000 0.986 193 F HN 0.095 nan 8.300 nan 0.000 0.470 194 F N 0.127 120.203 119.950 0.210 0.000 2.367 194 F HA -0.080 4.448 4.527 0.002 0.000 0.298 194 F C 2.594 178.375 175.800 -0.031 0.000 1.094 194 F CA 1.244 59.284 58.000 0.068 0.000 1.409 194 F CB -0.858 38.265 39.000 0.205 0.000 1.064 194 F HN -0.099 nan 8.300 nan 0.000 0.528 195 S N -0.716 115.079 115.700 0.158 0.000 2.368 195 S HA -0.172 4.299 4.470 0.001 0.000 0.225 195 S C 2.138 176.728 174.600 -0.016 0.000 1.030 195 S CA 1.795 60.032 58.200 0.061 0.000 0.999 195 S CB -0.587 62.647 63.200 0.056 0.000 0.844 195 S HN 0.346 nan 8.310 nan 0.000 0.459 196 T N 2.775 117.286 114.554 -0.071 0.000 2.746 196 T HA -0.008 4.343 4.350 0.001 0.000 0.267 196 T C 1.695 176.276 174.700 -0.199 0.000 1.039 196 T CA 0.907 62.926 62.100 -0.135 0.000 1.142 196 T CB -0.271 68.496 68.868 -0.169 0.000 0.866 196 T HN 0.225 nan 8.240 nan 0.000 0.444 197 I N 1.146 121.533 120.570 -0.305 0.000 2.315 197 I HA -0.084 4.087 4.170 0.001 0.000 0.248 197 I C 2.568 178.634 176.117 -0.085 0.000 1.117 197 I CA 1.166 62.308 61.300 -0.263 0.000 1.404 197 I CB -1.019 36.775 38.000 -0.344 0.000 1.071 197 I HN 0.238 nan 8.210 nan 0.000 0.419 198 R N 0.723 121.208 120.500 -0.025 0.000 2.080 198 R HA -0.184 4.157 4.340 0.001 0.000 0.236 198 R C 2.249 178.548 176.300 -0.002 0.000 1.137 198 R CA 2.373 58.479 56.100 0.010 0.000 0.943 198 R CB -0.205 30.101 30.300 0.011 0.000 0.846 198 R HN 0.263 nan 8.270 nan 0.000 0.431 199 T N 0.664 115.193 114.554 -0.041 0.000 2.867 199 T HA -0.079 4.272 4.350 0.001 0.000 0.268 199 T C 1.426 176.076 174.700 -0.083 0.000 1.057 199 T CA 1.320 63.389 62.100 -0.052 0.000 1.136 199 T CB -0.058 68.755 68.868 -0.092 0.000 0.874 199 T HN 0.425 nan 8.240 nan 0.000 0.466 200 E N 0.804 120.941 120.200 -0.105 0.000 2.072 200 E HA -0.017 4.333 4.350 0.001 0.000 0.191 200 E C 2.220 178.783 176.600 -0.061 0.000 0.985 200 E CA 0.724 57.056 56.400 -0.113 0.000 0.801 200 E CB -0.253 29.387 29.700 -0.100 0.000 0.750 200 E HN 0.414 nan 8.360 nan 0.000 0.452 201 L N 0.047 121.258 121.223 -0.020 0.000 2.042 201 L HA -0.233 4.108 4.340 0.001 0.000 0.210 201 L C 2.541 179.430 176.870 0.032 0.000 1.076 201 L CA 1.321 56.169 54.840 0.013 0.000 0.749 201 L CB -0.450 41.634 42.059 0.041 0.000 0.893 201 L HN 0.198 nan 8.230 nan 0.000 0.432 202 Y N 1.075 121.326 120.300 -0.081 0.000 2.184 202 Y HA -0.202 4.349 4.550 0.001 0.000 0.290 202 Y C 2.494 178.330 175.900 -0.106 0.000 1.129 202 Y CA 1.719 59.772 58.100 -0.079 0.000 1.144 202 Y CB -0.117 38.297 38.460 -0.076 0.000 0.995 202 Y HN 0.151 nan 8.280 nan 0.000 0.513 203 I N -1.810 118.697 120.570 -0.105 0.000 2.493 203 I HA -0.128 4.042 4.170 0.001 0.000 0.254 203 I C 1.664 177.665 176.117 -0.194 0.000 1.160 203 I CA 1.883 63.034 61.300 -0.249 0.000 1.445 203 I CB -1.049 36.649 38.000 -0.503 0.000 1.086 203 I HN 0.313 nan 8.210 nan 0.000 0.433 204 T N -2.156 112.322 114.554 -0.127 0.000 3.163 204 T HA 0.254 4.605 4.350 0.001 0.000 0.252 204 T C 0.710 175.359 174.700 -0.085 0.000 1.056 204 T CA -0.388 61.675 62.100 -0.062 0.000 0.947 204 T CB -0.338 68.521 68.868 -0.014 0.000 1.016 204 T HN 0.496 nan 8.240 nan 0.000 0.554 205 K N 0.069 120.373 120.400 -0.159 0.000 3.069 205 K HA -0.113 4.208 4.320 0.001 0.000 0.267 205 K C -0.597 175.949 176.600 -0.091 0.000 1.082 205 K CA 0.232 56.417 56.287 -0.169 0.000 0.782 205 K CB -2.225 30.194 32.500 -0.136 0.000 1.230 205 K HN 0.401 nan 8.250 nan 0.000 0.488 206 V N 1.829 121.708 119.914 -0.057 0.000 2.385 206 V HA 0.066 4.187 4.120 0.001 0.000 0.269 206 V C 0.764 176.859 176.094 0.002 0.000 1.043 206 V CA -0.581 61.708 62.300 -0.019 0.000 0.906 206 V CB 1.317 33.138 31.823 -0.004 0.000 0.995 206 V HN 0.214 nan 8.190 nan 0.000 0.467 207 N N 5.163 123.866 118.700 0.004 0.000 3.254 207 N HA 0.114 4.855 4.740 0.001 0.000 0.308 207 N C -0.768 174.760 175.510 0.031 0.000 1.281 207 N CA 0.199 53.262 53.050 0.022 0.000 1.212 207 N CB 0.090 38.585 38.487 0.013 0.000 1.478 207 N HN 0.428 nan 8.380 nan 0.000 0.548 208 V N 1.150 121.088 119.914 0.040 0.000 2.448 208 V HA 0.431 4.552 4.120 0.001 0.000 0.295 208 V C -0.014 176.112 176.094 0.053 0.000 1.025 208 V CA -0.857 61.469 62.300 0.043 0.000 0.859 208 V CB 1.637 33.487 31.823 0.044 0.000 0.988 208 V HN 0.509 nan 8.190 nan 0.000 0.431 209 S N 5.643 121.370 115.700 0.044 0.000 2.608 209 S HA 0.842 5.312 4.470 0.001 0.000 0.291 209 S C -0.732 173.887 174.600 0.031 0.000 1.146 209 S CA -0.713 57.510 58.200 0.039 0.000 1.043 209 S CB 1.769 64.986 63.200 0.029 0.000 1.037 209 S HN 0.501 nan 8.310 nan 0.000 0.520 210 I N 1.582 122.168 120.570 0.026 0.000 2.512 210 I HA 0.306 4.476 4.170 0.001 0.000 0.287 210 I C -0.803 175.302 176.117 -0.020 0.000 1.069 210 I CA -0.434 60.873 61.300 0.012 0.000 1.056 210 I CB 2.483 40.532 38.000 0.082 0.000 1.229 210 I HN 0.627 nan 8.210 nan 0.000 0.429 211 T N 6.741 121.259 114.554 -0.060 0.000 2.772 211 T HA 0.399 4.750 4.350 0.001 0.000 0.288 211 T C -0.458 174.178 174.700 -0.107 0.000 0.994 211 T CA -0.380 61.678 62.100 -0.071 0.000 0.951 211 T CB 1.315 70.141 68.868 -0.069 0.000 0.933 211 T HN 0.213 nan 8.240 nan 0.000 0.447 212 L N 4.232 125.394 121.223 -0.101 0.000 2.281 212 L HA 0.430 4.771 4.340 0.001 0.000 0.285 212 L C -0.587 176.179 176.870 -0.174 0.000 1.074 212 L CA -0.282 54.480 54.840 -0.130 0.000 0.817 212 L CB -0.060 41.932 42.059 -0.111 0.000 1.168 212 L HN 0.752 nan 8.230 nan 0.000 0.434 213 C N 4.986 124.190 119.300 -0.160 0.000 2.255 213 C HA 0.486 4.947 4.460 0.001 0.000 0.326 213 C C 0.176 175.061 174.990 -0.176 0.000 1.258 213 C CA -1.025 57.895 59.018 -0.162 0.000 1.676 213 C CB 0.503 28.173 27.740 -0.116 0.000 2.314 213 C HN 0.540 nan 8.230 nan 0.000 0.509 214 V N 6.163 125.920 119.914 -0.263 0.000 2.239 214 V HA 0.235 4.356 4.120 0.001 0.000 0.267 214 V C -0.081 175.984 176.094 -0.048 0.000 1.056 214 V CA -0.232 61.916 62.300 -0.253 0.000 0.830 214 V CB -0.006 31.425 31.823 -0.653 0.000 1.090 214 V HN 0.611 nan 8.190 nan 0.000 0.459 215 L N 3.017 124.258 121.223 0.029 0.000 2.418 215 L HA 0.655 4.996 4.340 0.001 0.000 0.265 215 L C 1.077 178.018 176.870 0.119 0.000 1.143 215 L CA 0.588 55.504 54.840 0.127 0.000 0.809 215 L CB 0.672 42.799 42.059 0.115 0.000 1.124 215 L HN 0.555 nan 8.230 nan 0.000 0.456 216 G N 0.916 109.796 108.800 0.133 0.000 2.641 216 G HA2 0.399 4.360 3.960 0.001 0.000 0.239 216 G HA3 0.399 4.360 3.960 0.001 0.000 0.239 216 G C -0.634 174.305 174.900 0.066 0.000 1.402 216 G CA -0.651 44.494 45.100 0.076 0.000 1.046 216 G HN 0.450 nan 8.290 nan 0.000 0.565 217 L N 0.721 121.961 121.223 0.028 0.000 2.534 217 L HA 0.284 4.625 4.340 0.001 0.000 0.271 217 L C -0.447 176.460 176.870 0.063 0.000 1.178 217 L CA -0.100 54.753 54.840 0.021 0.000 0.907 217 L CB -0.069 41.989 42.059 -0.002 0.000 1.164 217 L HN 0.111 nan 8.230 nan 0.000 0.482 218 I N 4.896 125.503 120.570 0.061 0.000 2.433 218 I HA 0.205 4.376 4.170 0.001 0.000 0.292 218 I C 0.127 176.271 176.117 0.044 0.000 1.001 218 I CA -0.715 60.632 61.300 0.078 0.000 1.119 218 I CB 1.516 39.559 38.000 0.072 0.000 1.289 218 I HN 0.617 nan 8.210 nan 0.000 0.438 219 D N 3.281 123.710 120.400 0.048 0.000 2.813 219 D HA -0.050 4.591 4.640 0.001 0.000 0.248 219 D C 0.565 176.877 176.300 0.020 0.000 1.254 219 D CA -0.196 53.822 54.000 0.031 0.000 0.921 219 D CB -0.742 40.080 40.800 0.036 0.000 1.118 219 D HN 0.558 nan 8.370 nan 0.000 0.450 220 T N -4.054 110.508 114.554 0.014 0.000 2.882 220 T HA 0.147 4.498 4.350 0.001 0.000 0.287 220 T C 1.133 175.834 174.700 0.001 0.000 1.014 220 T CA -0.727 61.376 62.100 0.005 0.000 1.049 220 T CB 2.202 71.071 68.868 0.001 0.000 1.001 220 T HN 0.156 nan 8.240 nan 0.000 0.525 221 E N 0.926 121.125 120.200 -0.001 0.000 2.058 221 E HA -0.187 4.164 4.350 0.001 0.000 0.194 221 E C 1.852 178.447 176.600 -0.007 0.000 0.997 221 E CA 1.884 58.282 56.400 -0.003 0.000 0.801 221 E CB -0.436 29.262 29.700 -0.003 0.000 0.746 221 E HN 0.813 nan 8.360 nan 0.000 0.450 222 T N 0.312 114.861 114.554 -0.009 0.000 2.770 222 T HA -0.060 4.290 4.350 0.001 0.000 0.263 222 T C 1.884 176.571 174.700 -0.023 0.000 1.039 222 T CA 1.140 63.232 62.100 -0.014 0.000 1.142 222 T CB -0.349 68.512 68.868 -0.011 0.000 0.868 222 T HN 0.344 nan 8.240 nan 0.000 0.435 223 A N 1.867 124.673 122.820 -0.023 0.000 1.908 223 A HA -0.103 4.218 4.320 0.001 0.000 0.218 223 A C 2.278 179.845 177.584 -0.028 0.000 1.181 223 A CA 1.481 53.498 52.037 -0.034 0.000 0.627 223 A CB -0.546 18.441 19.000 -0.023 0.000 0.818 223 A HN 0.293 nan 8.150 nan 0.000 0.445 224 M N -0.166 119.425 119.600 -0.016 0.000 2.193 224 M HA -0.049 4.432 4.480 0.001 0.000 0.265 224 M C 2.129 178.421 176.300 -0.013 0.000 1.071 224 M CA 1.734 57.027 55.300 -0.011 0.000 1.140 224 M CB -1.085 31.513 32.600 -0.003 0.000 1.369 224 M HN 0.584 nan 8.290 nan 0.000 0.423 225 K N 1.153 121.545 120.400 -0.013 0.000 2.057 225 K HA -0.098 4.223 4.320 0.001 0.000 0.207 225 K C 1.809 178.398 176.600 -0.018 0.000 1.049 225 K CA 1.827 58.106 56.287 -0.013 0.000 0.931 225 K CB -0.364 32.130 32.500 -0.011 0.000 0.714 225 K HN 0.187 nan 8.250 nan 0.000 0.440 226 A N 1.447 124.252 122.820 -0.026 0.000 1.908 226 A HA -0.128 4.193 4.320 0.001 0.000 0.218 226 A C 2.234 179.798 177.584 -0.034 0.000 1.181 226 A CA 2.193 54.209 52.037 -0.035 0.000 0.627 226 A CB -0.702 18.264 19.000 -0.056 0.000 0.818 226 A HN 0.343 nan 8.150 nan 0.000 0.445 227 V N -2.772 117.122 119.914 -0.033 0.000 3.649 227 V HA 0.221 4.341 4.120 0.001 0.000 0.275 227 V C 0.985 177.069 176.094 -0.017 0.000 1.281 227 V CA 0.468 62.751 62.300 -0.028 0.000 1.143 227 V CB -1.022 30.781 31.823 -0.032 0.000 0.892 227 V HN 0.340 nan 8.190 nan 0.000 0.441 228 S N 1.886 117.577 115.700 -0.014 0.000 2.714 228 S HA 0.378 4.849 4.470 0.001 0.000 0.318 228 S C 1.572 176.168 174.600 -0.007 0.000 1.219 228 S CA 1.076 59.270 58.200 -0.009 0.000 1.175 228 S CB -0.784 62.411 63.200 -0.008 0.000 0.961 228 S HN 1.949 nan 8.310 nan 0.000 0.518 229 G N 4.442 113.239 108.800 -0.005 0.000 2.179 229 G HA2 -0.202 3.758 3.960 0.001 0.000 0.260 229 G HA3 -0.202 3.758 3.960 0.001 0.000 0.260 229 G C 0.541 175.439 174.900 -0.003 0.000 0.977 229 G CA 0.379 45.477 45.100 -0.003 0.000 0.641 229 G HN 0.639 nan 8.290 nan 0.000 0.533 230 I N -0.886 119.681 120.570 -0.004 0.000 3.443 230 I HA 0.314 4.484 4.170 0.001 0.000 0.277 230 I C 0.964 177.082 176.117 0.002 0.000 1.169 230 I CA 0.629 61.928 61.300 -0.002 0.000 1.419 230 I CB -0.157 37.840 38.000 -0.006 0.000 1.331 230 I HN 0.024 nan 8.210 nan 0.000 0.458 231 V N 2.819 122.731 119.914 -0.003 0.000 2.789 231 V HA 0.422 4.543 4.120 0.001 0.000 0.311 231 V C -0.036 176.057 176.094 -0.001 0.000 1.073 231 V CA -0.591 61.709 62.300 0.001 0.000 0.921 231 V CB 2.430 34.248 31.823 -0.009 0.000 1.009 231 V HN 0.247 nan 8.190 nan 0.000 0.426 232 N N 1.755 120.458 118.700 0.006 0.000 2.238 232 N HA 0.272 5.012 4.740 0.001 0.000 0.235 232 N C 0.380 175.895 175.510 0.007 0.000 1.209 232 N CA 0.000 53.054 53.050 0.006 0.000 0.879 232 N CB 1.467 39.959 38.487 0.008 0.000 1.136 232 N HN 0.773 nan 8.380 nan 0.000 0.517 233 A N 0.815 123.639 122.820 0.006 0.000 2.429 233 A HA 0.105 4.425 4.320 0.001 0.000 0.242 233 A C 0.457 178.044 177.584 0.005 0.000 1.088 233 A CA 0.119 52.161 52.037 0.008 0.000 0.784 233 A CB 0.339 19.342 19.000 0.006 0.000 1.038 233 A HN 0.230 nan 8.150 nan 0.000 0.501 234 Q N 0.257 120.061 119.800 0.007 0.000 2.296 234 Q HA 0.485 4.826 4.340 0.001 0.000 0.257 234 Q C 0.170 176.175 176.000 0.008 0.000 0.942 234 Q CA -0.276 55.531 55.803 0.006 0.000 0.939 234 Q CB 1.433 30.173 28.738 0.004 0.000 1.198 234 Q HN 0.822 nan 8.270 nan 0.000 0.429 235 A N 2.476 125.305 122.820 0.014 0.000 2.313 235 A HA 0.522 4.843 4.320 0.001 0.000 0.261 235 A C -0.181 177.428 177.584 0.041 0.000 1.090 235 A CA -0.366 51.688 52.037 0.028 0.000 0.807 235 A CB 0.787 19.805 19.000 0.030 0.000 1.055 235 A HN 0.663 nan 8.150 nan 0.000 0.492 236 S N 1.322 117.070 115.700 0.081 0.000 2.621 236 S HA 0.680 5.150 4.470 0.001 0.000 0.302 236 S C -2.685 172.014 174.600 0.166 0.000 1.093 236 S CA -1.102 57.181 58.200 0.138 0.000 1.017 236 S CB 1.402 64.737 63.200 0.225 0.000 1.077 236 S HN 0.660 nan 8.310 nan 0.000 0.517 237 P HA 0.183 nan 4.420 nan 0.000 0.275 237 P C 0.110 177.459 177.300 0.082 0.000 1.228 237 P CA -0.447 62.719 63.100 0.111 0.000 0.786 237 P CB 0.611 32.372 31.700 0.101 0.000 0.927 238 K N 1.610 122.037 120.400 0.044 0.000 2.148 238 K HA -0.148 4.173 4.320 0.001 0.000 0.204 238 K C 1.141 177.744 176.600 0.005 0.000 1.050 238 K CA 1.365 57.655 56.287 0.005 0.000 0.942 238 K CB -0.323 32.181 32.500 0.006 0.000 0.724 238 K HN 0.175 nan 8.250 nan 0.000 0.446 239 E N 1.702 121.937 120.200 0.057 0.000 2.015 239 E HA -0.182 4.169 4.350 0.001 0.000 0.191 239 E C 2.052 178.716 176.600 0.106 0.000 0.991 239 E CA 1.557 58.047 56.400 0.150 0.000 0.802 239 E CB -0.105 29.678 29.700 0.138 0.000 0.759 239 E HN 0.503 nan 8.360 nan 0.000 0.447 240 E N 0.087 120.301 120.200 0.024 0.000 2.077 240 E HA -0.223 4.128 4.350 0.001 0.000 0.193 240 E C 2.083 178.499 176.600 -0.307 0.000 0.989 240 E CA 1.235 57.602 56.400 -0.054 0.000 0.800 240 E CB -0.160 29.594 29.700 0.090 0.000 0.746 240 E HN 0.366 nan 8.360 nan 0.000 0.452 241 C N 0.532 119.519 119.300 -0.522 0.000 2.413 241 C HA -0.119 4.342 4.460 0.001 0.000 0.277 241 C C 2.888 177.573 174.990 -0.507 0.000 1.228 241 C CA 1.579 60.007 59.018 -0.982 0.000 1.731 241 C CB -1.232 26.085 27.740 -0.705 0.000 2.042 241 C HN 0.592 nan 8.230 nan 0.000 0.468 242 A N 0.181 122.839 122.820 -0.270 0.000 1.892 242 A HA -0.146 4.175 4.320 0.001 0.000 0.218 242 A C 2.135 179.554 177.584 -0.274 0.000 1.188 242 A CA 2.080 54.016 52.037 -0.167 0.000 0.631 242 A CB -0.975 18.047 19.000 0.037 0.000 0.822 242 A HN 0.665 nan 8.150 nan 0.000 0.447 243 L N -0.192 120.781 121.223 -0.417 0.000 2.046 243 L HA -0.125 4.215 4.340 0.001 0.000 0.208 243 L C 2.207 178.824 176.870 -0.421 0.000 1.077 243 L CA 2.186 56.697 54.840 -0.549 0.000 0.747 243 L CB -0.738 40.952 42.059 -0.616 0.000 0.896 243 L HN 0.373 nan 8.230 nan 0.000 0.432 244 E N -0.187 119.805 120.200 -0.345 0.000 2.118 244 E HA -0.220 4.130 4.350 0.001 0.000 0.195 244 E C 2.326 178.785 176.600 -0.235 0.000 0.992 244 E CA 1.635 57.883 56.400 -0.254 0.000 0.804 244 E CB -0.287 29.295 29.700 -0.196 0.000 0.741 244 E HN 0.588 nan 8.360 nan 0.000 0.458 245 I N 0.610 121.029 120.570 -0.252 0.000 2.252 245 I HA -0.235 3.936 4.170 0.001 0.000 0.245 245 I C 2.352 178.352 176.117 -0.195 0.000 1.102 245 I CA 0.865 62.049 61.300 -0.193 0.000 1.385 245 I CB -0.189 37.708 38.000 -0.172 0.000 1.064 245 I HN 0.024 nan 8.210 nan 0.000 0.414 246 I N 0.445 120.867 120.570 -0.246 0.000 2.394 246 I HA -0.244 3.927 4.170 0.001 0.000 0.251 246 I C 2.400 178.296 176.117 -0.369 0.000 1.136 246 I CA 1.244 62.396 61.300 -0.247 0.000 1.425 246 I CB -0.330 37.520 38.000 -0.249 0.000 1.079 246 I HN 0.157 nan 8.210 nan 0.000 0.425 247 K N 0.776 120.858 120.400 -0.530 0.000 2.025 247 K HA -0.069 4.252 4.320 0.001 0.000 0.207 247 K C 2.171 178.632 176.600 -0.231 0.000 1.049 247 K CA 1.499 57.396 56.287 -0.651 0.000 0.933 247 K CB -0.411 31.749 32.500 -0.566 0.000 0.714 247 K HN 0.394 nan 8.250 nan 0.000 0.438 248 G N 0.070 108.775 108.800 -0.159 0.000 2.464 248 G HA2 -0.147 3.814 3.960 0.001 0.000 0.217 248 G HA3 -0.147 3.814 3.960 0.001 0.000 0.217 248 G C 1.379 176.252 174.900 -0.045 0.000 1.138 248 G CA 0.761 45.819 45.100 -0.070 0.000 0.793 248 G HN 0.193 nan 8.290 nan 0.000 0.539 249 T N 1.464 115.980 114.554 -0.062 0.000 2.812 249 T HA 0.116 4.466 4.350 0.001 0.000 0.264 249 T C 2.833 177.536 174.700 0.005 0.000 1.042 249 T CA 1.181 63.259 62.100 -0.037 0.000 1.140 249 T CB -0.220 68.617 68.868 -0.052 0.000 0.870 249 T HN 0.317 nan 8.240 nan 0.000 0.445 250 A N 1.338 124.178 122.820 0.034 0.000 1.933 250 A HA 0.086 4.407 4.320 0.001 0.000 0.218 250 A C 2.064 179.708 177.584 0.100 0.000 1.175 250 A CA 1.056 53.157 52.037 0.106 0.000 0.628 250 A CB -0.722 18.432 19.000 0.256 0.000 0.814 250 A HN 0.492 nan 8.150 nan 0.000 0.444 251 L N -1.728 119.549 121.223 0.090 0.000 2.599 251 L HA 0.090 4.431 4.340 0.001 0.000 0.230 251 L C 0.536 177.429 176.870 0.038 0.000 1.141 251 L CA 0.093 54.977 54.840 0.072 0.000 0.877 251 L CB -0.224 41.880 42.059 0.074 0.000 1.009 251 L HN 0.404 nan 8.230 nan 0.000 0.447 252 R N -0.145 120.371 120.500 0.027 0.000 3.651 252 R HA -0.154 4.187 4.340 0.001 0.000 0.292 252 R C -0.188 176.114 176.300 0.003 0.000 1.161 252 R CA 0.538 56.647 56.100 0.016 0.000 0.787 252 R CB -1.850 28.465 30.300 0.024 0.000 1.249 252 R HN 0.366 nan 8.270 nan 0.000 0.476 253 K N -0.119 120.280 120.400 -0.002 0.000 2.295 253 K HA 0.190 4.510 4.320 0.001 0.000 0.270 253 K C 1.045 177.636 176.600 -0.016 0.000 1.011 253 K CA -0.127 56.156 56.287 -0.007 0.000 0.953 253 K CB 0.877 33.377 32.500 -0.000 0.000 0.956 253 K HN -0.021 nan 8.250 nan 0.000 0.477 254 S N 1.313 117.003 115.700 -0.017 0.000 2.387 254 S HA -0.063 4.408 4.470 0.001 0.000 0.226 254 S C 0.062 174.650 174.600 -0.021 0.000 1.026 254 S CA 1.081 59.268 58.200 -0.021 0.000 0.972 254 S CB 0.087 63.270 63.200 -0.028 0.000 0.814 254 S HN 0.523 nan 8.310 nan 0.000 0.477 255 E N -0.250 119.949 120.200 -0.002 0.000 2.367 255 E HA 0.528 4.878 4.350 0.001 0.000 0.273 255 E C -1.703 174.890 176.600 -0.011 0.000 0.903 255 E CA -0.497 55.883 56.400 -0.034 0.000 0.764 255 E CB 2.690 32.401 29.700 0.018 0.000 1.252 255 E HN -0.150 nan 8.360 nan 0.000 0.446 256 V N 2.951 122.804 119.914 -0.102 0.000 2.385 256 V HA 0.220 4.341 4.120 0.001 0.000 0.277 256 V C -1.444 174.614 176.094 -0.060 0.000 1.012 256 V CA -0.726 61.559 62.300 -0.026 0.000 0.832 256 V CB 0.102 31.899 31.823 -0.043 0.000 1.028 256 V HN 0.576 nan 8.190 nan 0.000 0.436 257 Y N 3.919 124.240 120.300 0.035 0.000 2.393 257 Y HA 0.420 4.970 4.550 0.001 0.000 0.338 257 Y C -0.222 175.734 175.900 0.093 0.000 1.029 257 Y CA -0.208 57.922 58.100 0.050 0.000 1.239 257 Y CB 0.784 39.255 38.460 0.018 0.000 1.170 257 Y HN 0.652 nan 8.280 nan 0.000 0.515 258 Y N 3.918 124.271 120.300 0.089 0.000 2.363 258 Y HA 0.476 5.026 4.550 0.001 0.000 0.325 258 Y C -1.358 174.576 175.900 0.057 0.000 0.984 258 Y CA -0.888 57.243 58.100 0.051 0.000 1.248 258 Y CB 0.801 39.263 38.460 0.004 0.000 1.116 258 Y HN 0.699 nan 8.280 nan 0.000 0.470 259 D N 3.151 123.334 120.400 -0.361 0.000 2.602 259 D HA 0.233 4.873 4.640 0.001 0.000 0.236 259 D C 0.298 176.398 176.300 -0.333 0.000 1.209 259 D CA -0.595 53.242 54.000 -0.271 0.000 0.831 259 D CB 2.141 42.911 40.800 -0.049 0.000 1.478 259 D HN 0.477 nan 8.370 nan 0.000 0.438 260 K N 0.204 120.475 120.400 -0.216 0.000 2.025 260 K HA -0.016 4.305 4.320 0.001 0.000 0.207 260 K C 0.490 177.030 176.600 -0.101 0.000 1.049 260 K CA 0.615 56.809 56.287 -0.155 0.000 0.933 260 K CB -0.128 32.322 32.500 -0.082 0.000 0.714 260 K HN 0.218 nan 8.250 nan 0.000 0.438 261 S N 1.946 117.606 115.700 -0.066 0.000 2.443 261 S HA 0.119 4.589 4.470 0.001 0.000 0.284 261 S C -1.718 172.853 174.600 -0.047 0.000 1.206 261 S CA -1.540 56.636 58.200 -0.040 0.000 1.074 261 S CB 1.003 64.194 63.200 -0.014 0.000 0.963 261 S HN 0.164 nan 8.310 nan 0.000 0.501 262 P HA -0.070 nan 4.420 nan 0.000 0.225 262 P C 1.027 178.301 177.300 -0.043 0.000 1.148 262 P CA 0.406 63.479 63.100 -0.046 0.000 0.779 262 P CB 0.095 31.772 31.700 -0.038 0.000 0.780 263 L N -0.553 120.650 121.223 -0.034 0.000 2.645 263 L HA 0.101 4.442 4.340 0.001 0.000 0.235 263 L C 1.607 178.455 176.870 -0.037 0.000 1.150 263 L CA 1.101 55.922 54.840 -0.032 0.000 0.911 263 L CB -0.778 41.269 42.059 -0.021 0.000 1.077 263 L HN -0.134 nan 8.230 nan 0.000 0.438 264 T N -0.319 114.209 114.554 -0.042 0.000 3.021 264 T HA 0.123 4.473 4.350 0.001 0.000 0.245 264 T C -0.905 173.726 174.700 -0.116 0.000 1.028 264 T CA 0.687 62.764 62.100 -0.039 0.000 1.139 264 T CB -0.530 68.342 68.868 0.007 0.000 0.884 264 T HN 0.222 nan 8.240 nan 0.000 0.457 265 P HA 0.031 nan 4.420 nan 0.000 0.228 265 P C 1.460 178.600 177.300 -0.267 0.000 1.151 265 P CA 0.808 63.726 63.100 -0.303 0.000 0.770 265 P CB -0.421 31.174 31.700 -0.176 0.000 0.786 266 I N -3.567 116.908 120.570 -0.158 0.000 2.270 266 I HA -0.096 4.075 4.170 0.001 0.000 0.239 266 I C 2.476 178.524 176.117 -0.114 0.000 1.080 266 I CA 0.755 61.983 61.300 -0.120 0.000 1.383 266 I CB -1.433 36.522 38.000 -0.075 0.000 1.097 266 I HN -0.242 nan 8.210 nan 0.000 0.420 267 L N 1.197 122.366 121.223 -0.090 0.000 2.129 267 L HA -0.151 4.189 4.340 0.001 0.000 0.212 267 L C 2.277 179.099 176.870 -0.080 0.000 1.087 267 L CA 1.400 56.201 54.840 -0.065 0.000 0.757 267 L CB -0.449 41.586 42.059 -0.040 0.000 0.896 267 L HN 0.358 nan 8.230 nan 0.000 0.434 268 L N -0.472 120.666 121.223 -0.142 0.000 2.660 268 L HA 0.056 4.397 4.340 0.001 0.000 0.238 268 L C 2.141 178.890 176.870 -0.203 0.000 1.161 268 L CA -0.104 54.635 54.840 -0.167 0.000 0.937 268 L CB -0.748 41.142 42.059 -0.282 0.000 1.122 268 L HN 0.191 nan 8.230 nan 0.000 0.435 269 G N 0.260 108.969 108.800 -0.151 0.000 2.575 269 G HA2 -0.315 3.646 3.960 0.001 0.000 0.215 269 G HA3 -0.315 3.646 3.960 0.001 0.000 0.215 269 G C 0.893 175.758 174.900 -0.058 0.000 1.262 269 G CA 0.702 45.732 45.100 -0.117 0.000 0.807 269 G HN 0.569 nan 8.290 nan 0.000 0.567 270 N N -0.172 118.510 118.700 -0.029 0.000 2.758 270 N HA -0.122 4.618 4.740 0.001 0.000 0.248 270 N C -1.028 174.489 175.510 0.011 0.000 1.076 270 N CA 0.944 53.994 53.050 0.001 0.000 0.696 270 N CB -0.740 37.754 38.487 0.013 0.000 0.979 270 N HN 0.306 nan 8.380 nan 0.000 0.550 271 P HA -0.068 nan 4.420 nan 0.000 0.221 271 P C 1.617 178.942 177.300 0.043 0.000 1.145 271 P CA 1.595 64.704 63.100 0.014 0.000 0.795 271 P CB -0.369 31.333 31.700 0.004 0.000 0.775 272 G N 0.710 109.538 108.800 0.045 0.000 2.469 272 G HA2 -0.290 3.671 3.960 0.001 0.000 0.220 272 G HA3 -0.290 3.671 3.960 0.001 0.000 0.220 272 G C 1.896 176.846 174.900 0.083 0.000 1.136 272 G CA 0.755 45.894 45.100 0.066 0.000 0.759 272 G HN 0.292 nan 8.290 nan 0.000 0.562 273 R N 0.503 121.044 120.500 0.068 0.000 2.062 273 R HA 0.023 4.364 4.340 0.001 0.000 0.229 273 R C 2.436 178.787 176.300 0.085 0.000 1.128 273 R CA 1.382 57.527 56.100 0.075 0.000 0.960 273 R CB -0.217 30.118 30.300 0.058 0.000 0.855 273 R HN 0.278 nan 8.270 nan 0.000 0.432 274 K N 0.067 120.506 120.400 0.065 0.000 2.211 274 K HA -0.044 4.277 4.320 0.001 0.000 0.203 274 K C 1.980 178.633 176.600 0.088 0.000 1.050 274 K CA 1.058 57.376 56.287 0.053 0.000 0.945 274 K CB 0.044 32.552 32.500 0.013 0.000 0.732 274 K HN 0.273 nan 8.250 nan 0.000 0.451 275 I N 0.661 121.307 120.570 0.126 0.000 2.277 275 I HA -0.202 3.969 4.170 0.001 0.000 0.243 275 I C 2.530 178.870 176.117 0.372 0.000 1.094 275 I CA 0.945 62.379 61.300 0.223 0.000 1.393 275 I CB -0.054 38.092 38.000 0.243 0.000 1.078 275 I HN 0.193 nan 8.210 nan 0.000 0.417 276 M N 0.681 120.450 119.600 0.281 0.000 2.175 276 M HA -0.206 4.275 4.480 0.001 0.000 0.264 276 M C 2.041 178.475 176.300 0.224 0.000 1.063 276 M CA 1.809 57.269 55.300 0.267 0.000 1.119 276 M CB -0.034 32.665 32.600 0.165 0.000 1.377 276 M HN 0.136 nan 8.290 nan 0.000 0.415 277 E N -0.229 120.075 120.200 0.174 0.000 2.051 277 E HA -0.226 4.125 4.350 0.001 0.000 0.192 277 E C 1.725 178.399 176.600 0.123 0.000 0.991 277 E CA 1.633 58.112 56.400 0.132 0.000 0.799 277 E CB -0.386 29.371 29.700 0.094 0.000 0.748 277 E HN 0.546 nan 8.360 nan 0.000 0.449 278 F N 1.043 120.982 119.950 -0.019 0.000 2.065 278 F HA -0.256 4.272 4.527 0.002 0.000 0.298 278 F C 1.882 177.622 175.800 -0.101 0.000 1.112 278 F CA 1.454 59.389 58.000 -0.108 0.000 1.212 278 F CB -0.511 38.359 39.000 -0.216 0.000 0.975 278 F HN -0.081 nan 8.300 nan 0.000 0.476 279 F N 0.834 120.620 119.950 -0.274 0.000 2.126 279 F HA -0.214 4.314 4.527 0.001 0.000 0.299 279 F C 2.766 178.301 175.800 -0.442 0.000 1.096 279 F CA 1.922 59.678 58.000 -0.406 0.000 1.255 279 F CB -1.298 37.602 39.000 -0.165 0.000 0.997 279 F HN -0.083 nan 8.300 nan 0.000 0.479 280 S N 0.242 115.889 115.700 -0.087 0.000 2.440 280 S HA -0.151 4.320 4.470 0.001 0.000 0.238 280 S C 2.024 176.545 174.600 -0.131 0.000 1.010 280 S CA 0.766 58.842 58.200 -0.207 0.000 0.972 280 S CB -0.572 62.719 63.200 0.152 0.000 0.774 280 S HN 0.318 nan 8.310 nan 0.000 0.501 281 L N 0.886 122.072 121.223 -0.061 0.000 2.450 281 L HA -0.054 4.286 4.340 0.001 0.000 0.224 281 L C 2.386 179.305 176.870 0.081 0.000 1.149 281 L CA 0.785 55.672 54.840 0.078 0.000 0.816 281 L CB -0.518 41.472 42.059 -0.114 0.000 0.932 281 L HN 0.264 nan 8.230 nan 0.000 0.449 282 R N -0.962 119.442 120.500 -0.159 0.000 2.148 282 R HA -0.121 4.220 4.340 0.001 0.000 0.223 282 R C 1.964 178.255 176.300 -0.016 0.000 1.088 282 R CA 1.029 57.048 56.100 -0.135 0.000 0.985 282 R CB -0.211 29.949 30.300 -0.234 0.000 0.880 282 R HN 0.300 nan 8.270 nan 0.000 0.451 283 Y N -0.681 119.658 120.300 0.065 0.000 2.439 283 Y HA -0.042 4.509 4.550 0.001 0.000 0.292 283 Y C 0.565 176.417 175.900 -0.081 0.000 1.130 283 Y CA -0.231 57.829 58.100 -0.066 0.000 1.254 283 Y CB -0.633 37.703 38.460 -0.207 0.000 1.000 283 Y HN -0.078 nan 8.280 nan 0.000 0.554 284 Y N 0.750 121.184 120.300 0.223 0.000 2.301 284 Y HA 0.153 4.703 4.550 0.001 0.000 0.328 284 Y C 0.783 176.751 175.900 0.114 0.000 1.242 284 Y CA -1.134 57.092 58.100 0.210 0.000 1.323 284 Y CB 0.335 39.060 38.460 0.441 0.000 1.266 284 Y HN -0.100 nan 8.280 nan 0.000 0.527 285 N N 1.912 120.695 118.700 0.138 0.000 2.422 285 N HA 0.069 4.810 4.740 0.001 0.000 0.264 285 N C 0.316 175.776 175.510 -0.083 0.000 1.063 285 N CA -0.098 52.958 53.050 0.009 0.000 0.959 285 N CB 0.785 39.240 38.487 -0.055 0.000 1.087 285 N HN 0.577 nan 8.380 nan 0.000 0.483 286 K N 1.996 122.421 120.400 0.042 0.000 2.059 286 K HA -0.162 4.158 4.320 0.001 0.000 0.212 286 K C 0.322 176.903 176.600 -0.032 0.000 1.050 286 K CA 1.637 57.983 56.287 0.097 0.000 0.927 286 K CB 0.039 32.596 32.500 0.095 0.000 0.714 286 K HN 0.637 nan 8.250 nan 0.000 0.447 287 D N 0.336 120.693 120.400 -0.072 0.000 2.403 287 D HA -0.107 4.534 4.640 0.001 0.000 0.227 287 D C 1.315 177.513 176.300 -0.169 0.000 0.995 287 D CA 0.784 54.736 54.000 -0.081 0.000 0.928 287 D CB 0.104 40.871 40.800 -0.055 0.000 0.887 287 D HN 0.198 nan 8.370 nan 0.000 0.529 288 M N -0.294 119.071 119.600 -0.391 0.000 2.561 288 M HA 0.110 4.590 4.480 0.001 0.000 0.238 288 M C 0.045 175.996 176.300 -0.582 0.000 1.131 288 M CA 0.328 55.301 55.300 -0.545 0.000 1.046 288 M CB -0.296 31.865 32.600 -0.732 0.000 1.532 288 M HN -0.174 nan 8.290 nan 0.000 0.497 289 F N 0.000 119.950 119.950 0.001 0.000 2.286 289 F HA 0.000 4.528 4.527 0.001 0.000 0.279 289 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 289 F CB 0.000 38.975 39.000 -0.042 0.000 1.145 289 F HN 0.000 nan 8.300 nan 0.000 0.574