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 1ui0_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLELLQAQAQ NCTACRLMEG RTRVVFGEGN PDAKLMIVGE GPGEEEDKTG DATA SEQUENCE RPFVGKAGQL LNRILEAAGI PREEVYITNI VKCRPPQNRA PLPDEAKICT DATA SEQUENCE DKWLLKQIEL IAPQIIVPLG AVAAEFFLGE KVSITKVRGK WYEWHGIKVF DATA SEQUENCE PMFHPAYLLR NPSRAPGSPK HLTWLDIQEV KRALDALPPK ER 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.747 174.700 0.078 0.000 1.109 2 T CA 0.000 62.135 62.100 0.059 0.000 1.349 2 T CB 0.000 68.894 68.868 0.043 0.000 0.612 3 L N 0.909 122.185 121.223 0.088 0.000 2.093 3 L HA 0.155 4.532 4.340 0.063 0.000 0.208 3 L C 2.484 179.406 176.870 0.087 0.000 1.085 3 L CA 1.839 56.760 54.840 0.135 0.000 0.755 3 L CB -0.852 41.285 42.059 0.130 0.000 0.904 3 L HN 0.769 nan 8.230 nan 0.000 0.435 4 E N -0.615 119.612 120.200 0.046 0.000 2.106 4 E HA -0.194 4.194 4.350 0.063 0.000 0.192 4 E C 2.130 178.693 176.600 -0.063 0.000 0.984 4 E CA 1.177 57.572 56.400 -0.008 0.000 0.806 4 E CB -0.392 29.314 29.700 0.010 0.000 0.750 4 E HN 0.410 nan 8.360 nan 0.000 0.458 5 L N 0.643 121.852 121.223 -0.023 0.000 2.072 5 L HA -0.089 4.289 4.340 0.063 0.000 0.205 5 L C 2.267 179.108 176.870 -0.049 0.000 1.079 5 L CA 1.128 55.954 54.840 -0.024 0.000 0.752 5 L CB -0.642 41.427 42.059 0.018 0.000 0.906 5 L HN 0.075 nan 8.230 nan 0.000 0.436 6 L N -0.307 120.910 121.223 -0.010 0.000 2.042 6 L HA -0.259 4.119 4.340 0.063 0.000 0.210 6 L C 2.651 179.239 176.870 -0.471 0.000 1.076 6 L CA 2.197 57.062 54.840 0.041 0.000 0.749 6 L CB -0.746 41.476 42.059 0.271 0.000 0.893 6 L HN 0.576 nan 8.230 nan 0.000 0.432 7 Q N -1.083 118.212 119.800 -0.842 0.000 2.084 7 Q HA -0.225 4.153 4.340 0.063 0.000 0.202 7 Q C 2.117 177.670 176.000 -0.745 0.000 0.978 7 Q CA 1.793 56.718 55.803 -1.462 0.000 0.844 7 Q CB -0.190 28.060 28.738 -0.814 0.000 0.898 7 Q HN 0.629 nan 8.270 nan 0.000 0.426 8 A N 0.536 123.120 122.820 -0.393 0.000 1.902 8 A HA -0.235 4.122 4.320 0.063 0.000 0.217 8 A C 1.937 179.398 177.584 -0.205 0.000 1.181 8 A CA 1.615 53.513 52.037 -0.233 0.000 0.623 8 A CB -0.535 18.389 19.000 -0.127 0.000 0.818 8 A HN 0.541 nan 8.150 nan 0.000 0.443 9 Q N -0.648 119.052 119.800 -0.166 0.000 2.124 9 Q HA -0.065 4.313 4.340 0.063 0.000 0.202 9 Q C 2.346 178.253 176.000 -0.155 0.000 0.977 9 Q CA 1.275 57.061 55.803 -0.029 0.000 0.850 9 Q CB -0.397 28.458 28.738 0.196 0.000 0.901 9 Q HN 0.679 nan 8.270 nan 0.000 0.429 10 A N 0.917 123.350 122.820 -0.645 0.000 2.019 10 A HA -0.208 4.150 4.320 0.063 0.000 0.219 10 A C 1.939 179.252 177.584 -0.452 0.000 1.164 10 A CA 1.084 52.489 52.037 -1.054 0.000 0.644 10 A CB -0.266 17.894 19.000 -1.400 0.000 0.805 10 A HN 0.245 nan 8.150 nan 0.000 0.449 11 Q N 0.249 119.864 119.800 -0.309 0.000 2.291 11 Q HA -0.082 4.296 4.340 0.063 0.000 0.206 11 Q C 0.557 176.503 176.000 -0.089 0.000 0.976 11 Q CA 0.966 56.667 55.803 -0.170 0.000 0.875 11 Q CB -0.352 28.302 28.738 -0.139 0.000 0.927 11 Q HN 0.699 nan 8.270 nan 0.000 0.450 12 N N -0.458 118.208 118.700 -0.057 0.000 2.214 12 N HA 0.023 4.800 4.740 0.063 0.000 0.214 12 N C -0.200 175.350 175.510 0.067 0.000 1.132 12 N CA -0.087 52.968 53.050 0.008 0.000 0.856 12 N CB 0.502 39.002 38.487 0.021 0.000 1.020 12 N HN 0.097 nan 8.380 nan 0.000 0.509 13 C N 1.977 121.332 119.300 0.091 0.000 2.653 13 C HA 0.219 4.717 4.460 0.063 0.000 0.421 13 C C 1.620 176.695 174.990 0.141 0.000 1.334 13 C CA 0.432 59.580 59.018 0.216 0.000 1.885 13 C CB -0.642 27.321 27.740 0.372 0.000 2.645 13 C HN 0.529 nan 8.230 nan 0.000 0.601 14 T N 1.967 116.604 114.554 0.138 0.000 3.460 14 T HA 0.332 4.719 4.350 0.063 0.000 0.304 14 T C 0.832 175.584 174.700 0.087 0.000 0.991 14 T CA 0.370 62.524 62.100 0.090 0.000 0.975 14 T CB 0.044 68.949 68.868 0.062 0.000 1.196 14 T HN 0.871 nan 8.240 nan 0.000 0.490 15 A N 0.889 123.780 122.820 0.119 0.000 2.067 15 A HA 0.373 4.730 4.320 0.063 0.000 0.219 15 A C 1.473 179.095 177.584 0.063 0.000 1.158 15 A CA 0.743 52.832 52.037 0.086 0.000 0.661 15 A CB -0.852 18.203 19.000 0.091 0.000 0.801 15 A HN 1.109 nan 8.150 nan 0.000 0.452 16 C N -3.005 116.337 119.300 0.070 0.000 3.213 16 C HA 0.689 5.186 4.460 0.063 0.000 0.319 16 C C 1.609 176.623 174.990 0.039 0.000 1.386 16 C CA -0.401 58.646 59.018 0.048 0.000 1.494 16 C CB 1.232 29.001 27.740 0.048 0.000 1.905 16 C HN 0.664 nan 8.230 nan 0.000 0.456 17 R N 0.923 121.440 120.500 0.027 0.000 2.241 17 R HA -0.005 4.372 4.340 0.063 0.000 0.224 17 R C 1.131 177.441 176.300 0.018 0.000 1.101 17 R CA 1.533 57.645 56.100 0.020 0.000 0.995 17 R CB -0.563 29.744 30.300 0.013 0.000 0.870 17 R HN 0.826 nan 8.270 nan 0.000 0.463 18 L N 1.151 122.386 121.223 0.021 0.000 2.456 18 L HA -0.073 4.305 4.340 0.063 0.000 0.224 18 L C 2.315 179.194 176.870 0.015 0.000 1.148 18 L CA 0.774 55.623 54.840 0.015 0.000 0.825 18 L CB -0.465 41.603 42.059 0.015 0.000 0.937 18 L HN 0.367 nan 8.230 nan 0.000 0.450 19 M N -1.588 118.027 119.600 0.025 0.000 2.394 19 M HA -0.080 4.438 4.480 0.063 0.000 0.264 19 M C 1.623 177.931 176.300 0.013 0.000 1.073 19 M CA 1.474 56.788 55.300 0.023 0.000 1.111 19 M CB -0.701 31.921 32.600 0.037 0.000 1.401 19 M HN 0.048 nan 8.290 nan 0.000 0.448 20 E N 0.959 121.166 120.200 0.012 0.000 2.077 20 E HA -0.047 4.341 4.350 0.063 0.000 0.193 20 E C 1.931 178.532 176.600 0.002 0.000 0.989 20 E CA 1.200 57.604 56.400 0.007 0.000 0.800 20 E CB -0.387 29.317 29.700 0.007 0.000 0.746 20 E HN 0.756 nan 8.360 nan 0.000 0.452 21 G N 1.225 110.025 108.800 -0.000 0.000 3.277 21 G HA2 0.007 4.004 3.960 0.063 0.000 0.243 21 G HA3 0.007 4.004 3.960 0.063 0.000 0.243 21 G C 0.339 175.234 174.900 -0.008 0.000 1.107 21 G CA -0.492 44.605 45.100 -0.005 0.000 0.771 21 G HN 0.071 nan 8.290 nan 0.000 0.544 22 R N -1.048 119.447 120.500 -0.008 0.000 2.637 22 R HA 0.588 4.966 4.340 0.063 0.000 0.269 22 R C 0.269 176.561 176.300 -0.013 0.000 1.089 22 R CA 0.022 56.114 56.100 -0.013 0.000 1.177 22 R CB 0.604 30.897 30.300 -0.013 0.000 1.091 22 R HN -0.126 nan 8.270 nan 0.000 0.540 23 T N -0.067 114.477 114.554 -0.018 0.000 3.087 23 T HA 0.215 4.602 4.350 0.063 0.000 0.237 23 T C 0.222 174.910 174.700 -0.020 0.000 0.990 23 T CA 0.252 62.342 62.100 -0.017 0.000 1.160 23 T CB 0.171 69.028 68.868 -0.018 0.000 0.923 23 T HN 0.420 nan 8.240 nan 0.000 0.442 24 R N 0.777 121.262 120.500 -0.025 0.000 2.651 24 R HA 0.585 4.963 4.340 0.063 0.000 0.278 24 R C -1.468 174.810 176.300 -0.036 0.000 1.010 24 R CA -0.567 55.515 56.100 -0.030 0.000 0.896 24 R CB 2.461 32.743 30.300 -0.029 0.000 1.211 24 R HN 0.010 nan 8.270 nan 0.000 0.456 25 V N 2.568 122.456 119.914 -0.044 0.000 2.637 25 V HA 0.093 4.251 4.120 0.063 0.000 0.296 25 V C 0.206 176.277 176.094 -0.038 0.000 1.046 25 V CA -0.115 62.153 62.300 -0.053 0.000 1.066 25 V CB 1.460 33.228 31.823 -0.091 0.000 0.968 25 V HN 0.442 nan 8.190 nan 0.000 0.483 26 V N 6.259 126.153 119.914 -0.034 0.000 2.220 26 V HA 0.170 4.328 4.120 0.063 0.000 0.265 26 V C 0.569 176.664 176.094 0.002 0.000 1.078 26 V CA -0.181 62.105 62.300 -0.024 0.000 0.872 26 V CB 0.242 32.028 31.823 -0.061 0.000 1.121 26 V HN 0.860 nan 8.190 nan 0.000 0.460 27 F N 3.376 123.248 119.950 -0.130 0.000 2.113 27 F HA 0.405 4.971 4.527 0.065 0.000 0.297 27 F C 1.308 177.092 175.800 -0.027 0.000 1.103 27 F CA 1.640 59.567 58.000 -0.122 0.000 1.248 27 F CB 0.179 39.091 39.000 -0.147 0.000 0.999 27 F HN 0.556 nan 8.300 nan 0.000 0.475 28 G N -0.255 108.545 108.800 -0.000 0.000 2.347 28 G HA2 0.365 4.363 3.960 0.063 0.000 0.321 28 G HA3 0.365 4.363 3.960 0.063 0.000 0.321 28 G C -1.826 172.950 174.900 -0.206 0.000 1.412 28 G CA -0.416 44.556 45.100 -0.213 0.000 0.990 28 G HN 0.567 nan 8.290 nan 0.000 0.637 29 E N -0.928 118.923 120.200 -0.583 0.000 2.407 29 E HA 0.788 5.176 4.350 0.063 0.000 0.279 29 E C 0.152 176.454 176.600 -0.497 0.000 1.012 29 E CA -0.470 55.714 56.400 -0.361 0.000 0.800 29 E CB 2.001 31.623 29.700 -0.129 0.000 1.276 29 E HN 2.513 nan 8.360 nan 0.000 0.452 30 G N 1.359 110.090 108.800 -0.115 0.000 2.316 30 G HA2 -0.070 3.928 3.960 0.063 0.000 0.349 30 G HA3 -0.070 3.928 3.960 0.063 0.000 0.349 30 G C -1.277 173.756 174.900 0.222 0.000 1.274 30 G CA -0.571 44.541 45.100 0.020 0.000 1.018 30 G HN 0.672 nan 8.290 nan 0.000 0.486 31 N N 2.015 120.835 118.700 0.201 0.000 2.414 31 N HA 0.221 4.999 4.740 0.063 0.000 0.268 31 N C -0.402 175.242 175.510 0.224 0.000 1.286 31 N CA -1.012 52.145 53.050 0.178 0.000 0.896 31 N CB 1.205 39.765 38.487 0.121 0.000 1.093 31 N HN 0.262 nan 8.380 nan 0.000 0.480 32 P HA -0.042 nan 4.420 nan 0.000 0.234 32 P C -0.211 177.104 177.300 0.025 0.000 1.167 32 P CA 0.900 64.047 63.100 0.080 0.000 0.763 32 P CB 0.446 32.197 31.700 0.084 0.000 0.835 33 D N -0.640 119.790 120.400 0.050 0.000 2.720 33 D HA 0.303 4.981 4.640 0.063 0.000 0.285 33 D C -0.051 176.276 176.300 0.046 0.000 1.359 33 D CA -0.600 53.421 54.000 0.035 0.000 0.818 33 D CB -0.172 40.649 40.800 0.035 0.000 1.108 33 D HN -0.060 nan 8.370 nan 0.000 0.474 34 A N 0.570 123.429 122.820 0.065 0.000 2.531 34 A HA 0.137 4.495 4.320 0.063 0.000 0.236 34 A C 1.277 178.896 177.584 0.058 0.000 1.062 34 A CA 0.164 52.248 52.037 0.078 0.000 0.760 34 A CB 0.525 19.605 19.000 0.133 0.000 0.995 34 A HN 0.297 nan 8.150 nan 0.000 0.501 35 K N 0.372 120.802 120.400 0.050 0.000 2.262 35 K HA 0.096 4.454 4.320 0.063 0.000 0.200 35 K C -0.022 176.607 176.600 0.048 0.000 1.049 35 K CA 0.429 56.741 56.287 0.041 0.000 0.979 35 K CB -0.009 32.508 32.500 0.028 0.000 0.773 35 K HN 0.530 nan 8.250 nan 0.000 0.474 36 L N 1.085 122.340 121.223 0.053 0.000 2.313 36 L HA 0.417 4.795 4.340 0.063 0.000 0.283 36 L C -1.086 175.824 176.870 0.066 0.000 1.013 36 L CA -0.346 54.524 54.840 0.051 0.000 0.816 36 L CB 1.577 43.658 42.059 0.037 0.000 1.236 36 L HN -0.042 nan 8.230 nan 0.000 0.419 37 M N 6.044 125.676 119.600 0.053 0.000 2.311 37 M HA 0.557 5.074 4.480 0.063 0.000 0.325 37 M C -1.618 174.693 176.300 0.017 0.000 1.061 37 M CA -0.439 54.908 55.300 0.079 0.000 0.957 37 M CB 1.346 33.994 32.600 0.081 0.000 1.646 37 M HN 0.604 nan 8.290 nan 0.000 0.434 38 I N 5.215 125.802 120.570 0.029 0.000 2.354 38 I HA 0.434 4.641 4.170 0.063 0.000 0.292 38 I C -0.998 175.142 176.117 0.039 0.000 0.989 38 I CA -0.895 60.396 61.300 -0.015 0.000 1.188 38 I CB 1.847 39.804 38.000 -0.073 0.000 1.342 38 I HN 0.386 nan 8.210 nan 0.000 0.457 39 V N 5.749 125.691 119.914 0.048 0.000 2.407 39 V HA 0.556 4.714 4.120 0.063 0.000 0.291 39 V C 0.602 176.796 176.094 0.167 0.000 1.018 39 V CA -0.440 61.934 62.300 0.123 0.000 0.842 39 V CB 1.258 33.191 31.823 0.183 0.000 0.996 39 V HN 0.917 nan 8.190 nan 0.000 0.426 40 G N 2.389 111.337 108.800 0.247 0.000 2.606 40 G HA2 0.396 4.393 3.960 0.063 0.000 0.262 40 G HA3 0.396 4.393 3.960 0.063 0.000 0.262 40 G C 0.468 175.475 174.900 0.177 0.000 1.394 40 G CA 0.095 45.381 45.100 0.309 0.000 1.044 40 G HN 0.663 nan 8.290 nan 0.000 0.553 41 E N -1.490 118.830 120.200 0.201 0.000 2.038 41 E HA 0.326 4.714 4.350 0.063 0.000 0.190 41 E C 0.964 177.559 176.600 -0.008 0.000 0.967 41 E CA 0.767 57.217 56.400 0.083 0.000 0.816 41 E CB 0.215 29.959 29.700 0.073 0.000 0.784 41 E HN 0.607 nan 8.360 nan 0.000 0.456 42 G N 0.214 108.988 108.800 -0.044 0.000 2.576 42 G HA2 0.397 4.395 3.960 0.063 0.000 0.290 42 G HA3 0.397 4.395 3.960 0.063 0.000 0.290 42 G C -3.005 171.810 174.900 -0.140 0.000 1.442 42 G CA -1.131 43.917 45.100 -0.086 0.000 0.792 42 G HN -0.038 nan 8.290 nan 0.000 0.491 43 P HA 0.387 nan 4.420 nan 0.000 0.271 43 P C 0.549 177.778 177.300 -0.117 0.000 1.218 43 P CA 0.249 63.259 63.100 -0.151 0.000 0.780 43 P CB 1.294 32.930 31.700 -0.106 0.000 0.901 44 G N 0.438 109.166 108.800 -0.121 0.000 2.671 44 G HA2 0.136 4.134 3.960 0.063 0.000 0.275 44 G HA3 0.136 4.134 3.960 0.063 0.000 0.275 44 G C 0.679 175.544 174.900 -0.058 0.000 1.368 44 G CA -0.342 44.712 45.100 -0.077 0.000 1.044 44 G HN 0.490 nan 8.290 nan 0.000 0.543 45 E N -0.966 119.211 120.200 -0.039 0.000 2.051 45 E HA -0.167 4.221 4.350 0.063 0.000 0.192 45 E C 2.083 178.666 176.600 -0.029 0.000 0.991 45 E CA 1.528 57.910 56.400 -0.030 0.000 0.799 45 E CB 0.031 29.719 29.700 -0.020 0.000 0.748 45 E HN 0.469 nan 8.360 nan 0.000 0.449 46 E N 0.480 120.664 120.200 -0.026 0.000 2.150 46 E HA -0.179 4.209 4.350 0.063 0.000 0.193 46 E C 1.669 178.250 176.600 -0.031 0.000 0.985 46 E CA 1.291 57.678 56.400 -0.021 0.000 0.814 46 E CB 0.074 29.768 29.700 -0.010 0.000 0.752 46 E HN 0.223 nan 8.360 nan 0.000 0.466 47 E N 0.231 120.401 120.200 -0.050 0.000 2.072 47 E HA -0.133 4.255 4.350 0.063 0.000 0.191 47 E C 1.640 178.209 176.600 -0.052 0.000 0.985 47 E CA 1.384 57.746 56.400 -0.064 0.000 0.801 47 E CB -0.323 29.309 29.700 -0.112 0.000 0.750 47 E HN 0.311 nan 8.360 nan 0.000 0.452 48 D N 0.346 120.717 120.400 -0.049 0.000 2.144 48 D HA -0.180 4.498 4.640 0.063 0.000 0.199 48 D C 1.769 178.051 176.300 -0.030 0.000 0.984 48 D CA 1.171 55.147 54.000 -0.040 0.000 0.834 48 D CB 0.066 40.844 40.800 -0.036 0.000 0.955 48 D HN 0.048 nan 8.370 nan 0.000 0.465 49 K N -0.984 119.400 120.400 -0.026 0.000 2.103 49 K HA -0.073 4.284 4.320 0.063 0.000 0.204 49 K C 1.720 178.308 176.600 -0.019 0.000 1.052 49 K CA 1.615 57.890 56.287 -0.020 0.000 0.945 49 K CB -0.018 32.472 32.500 -0.017 0.000 0.722 49 K HN 0.299 nan 8.250 nan 0.000 0.443 50 T N -4.274 110.267 114.554 -0.021 0.000 3.015 50 T HA 0.211 4.599 4.350 0.063 0.000 0.250 50 T C 1.322 176.011 174.700 -0.020 0.000 1.057 50 T CA 0.565 62.654 62.100 -0.018 0.000 1.066 50 T CB 0.527 69.387 68.868 -0.014 0.000 0.959 50 T HN 0.331 nan 8.240 nan 0.000 0.488 51 G N 1.755 110.539 108.800 -0.026 0.000 2.159 51 G HA2 -0.233 3.765 3.960 0.063 0.000 0.256 51 G HA3 -0.233 3.765 3.960 0.063 0.000 0.256 51 G C 0.072 174.959 174.900 -0.021 0.000 0.977 51 G CA -0.046 45.039 45.100 -0.025 0.000 0.652 51 G HN 0.707 nan 8.290 nan 0.000 0.531 52 R N 0.885 121.369 120.500 -0.026 0.000 2.589 52 R HA 0.552 4.930 4.340 0.063 0.000 0.293 52 R C -2.526 173.748 176.300 -0.043 0.000 0.963 52 R CA -1.876 54.208 56.100 -0.026 0.000 0.905 52 R CB 2.280 32.572 30.300 -0.014 0.000 1.144 52 R HN 0.143 nan 8.270 nan 0.000 0.459 53 P HA 0.132 nan 4.420 nan 0.000 0.281 53 P C -0.640 176.683 177.300 0.039 0.000 1.249 53 P CA -0.359 62.698 63.100 -0.072 0.000 0.810 53 P CB 0.485 32.159 31.700 -0.043 0.000 1.008 54 F N 0.200 120.129 119.950 -0.035 0.000 2.738 54 F HA -0.207 4.357 4.527 0.062 0.000 0.232 54 F C 1.199 176.985 175.800 -0.023 0.000 1.025 54 F CA 0.930 58.913 58.000 -0.028 0.000 0.895 54 F CB -1.821 37.151 39.000 -0.047 0.000 0.839 54 F HN 0.182 nan 8.300 nan 0.000 0.850 55 V N -2.268 117.702 119.914 0.092 0.000 3.548 55 V HA 0.524 4.682 4.120 0.063 0.000 0.279 55 V C 1.449 177.572 176.094 0.049 0.000 1.446 55 V CA 0.632 62.968 62.300 0.061 0.000 1.023 55 V CB 0.130 31.968 31.823 0.025 0.000 0.820 55 V HN 0.564 nan 8.190 nan 0.000 0.438 56 G N 0.669 109.497 108.800 0.047 0.000 2.494 56 G HA2 0.261 4.259 3.960 0.063 0.000 0.270 56 G HA3 0.261 4.259 3.960 0.063 0.000 0.270 56 G C 0.641 175.581 174.900 0.065 0.000 1.423 56 G CA -0.003 45.121 45.100 0.040 0.000 1.055 56 G HN 0.246 nan 8.290 nan 0.000 0.536 57 K N -0.421 120.013 120.400 0.057 0.000 2.032 57 K HA -0.125 4.233 4.320 0.063 0.000 0.209 57 K C 2.818 179.476 176.600 0.096 0.000 1.048 57 K CA 1.448 57.771 56.287 0.061 0.000 0.927 57 K CB -0.321 32.206 32.500 0.044 0.000 0.712 57 K HN 0.355 nan 8.250 nan 0.000 0.441 58 A N 1.196 124.102 122.820 0.145 0.000 1.933 58 A HA -0.088 4.270 4.320 0.063 0.000 0.218 58 A C 2.419 180.157 177.584 0.256 0.000 1.175 58 A CA 1.885 54.055 52.037 0.222 0.000 0.628 58 A CB -1.078 18.130 19.000 0.347 0.000 0.814 58 A HN 0.447 nan 8.150 nan 0.000 0.444 59 G N -1.204 107.782 108.800 0.310 0.000 2.408 59 G HA2 -0.176 3.822 3.960 0.063 0.000 0.217 59 G HA3 -0.176 3.822 3.960 0.063 0.000 0.217 59 G C 1.518 176.487 174.900 0.116 0.000 1.150 59 G CA 0.885 46.173 45.100 0.313 0.000 0.776 59 G HN 0.451 nan 8.290 nan 0.000 0.542 60 Q N -0.265 119.587 119.800 0.086 0.000 2.119 60 Q HA -0.008 4.370 4.340 0.063 0.000 0.201 60 Q C 2.528 178.541 176.000 0.023 0.000 0.972 60 Q CA 0.653 56.482 55.803 0.042 0.000 0.847 60 Q CB -0.561 28.197 28.738 0.034 0.000 0.903 60 Q HN 0.487 nan 8.270 nan 0.000 0.433 61 L N 0.478 121.720 121.223 0.031 0.000 2.093 61 L HA -0.105 4.273 4.340 0.063 0.000 0.208 61 L C 2.073 178.935 176.870 -0.013 0.000 1.085 61 L CA 1.174 56.022 54.840 0.014 0.000 0.755 61 L CB -0.786 41.292 42.059 0.032 0.000 0.904 61 L HN 0.187 nan 8.230 nan 0.000 0.435 62 L N 0.049 121.241 121.223 -0.052 0.000 2.083 62 L HA -0.202 4.175 4.340 0.063 0.000 0.209 62 L C 2.162 178.981 176.870 -0.086 0.000 1.083 62 L CA 1.710 56.465 54.840 -0.142 0.000 0.752 62 L CB -1.062 40.776 42.059 -0.369 0.000 0.899 62 L HN 0.357 nan 8.230 nan 0.000 0.433 63 N N 0.024 118.695 118.700 -0.047 0.000 2.166 63 N HA -0.156 4.622 4.740 0.063 0.000 0.186 63 N C 1.910 177.413 175.510 -0.012 0.000 1.019 63 N CA 1.442 54.477 53.050 -0.024 0.000 0.856 63 N CB -0.272 38.212 38.487 -0.006 0.000 0.993 63 N HN 0.435 nan 8.380 nan 0.000 0.426 64 R N 0.415 120.909 120.500 -0.011 0.000 2.075 64 R HA 0.062 4.439 4.340 0.063 0.000 0.232 64 R C 2.247 178.549 176.300 0.004 0.000 1.126 64 R CA 0.805 56.897 56.100 -0.013 0.000 0.963 64 R CB -0.327 29.959 30.300 -0.024 0.000 0.858 64 R HN 0.244 nan 8.270 nan 0.000 0.435 65 I N 0.926 121.508 120.570 0.021 0.000 2.179 65 I HA -0.301 3.907 4.170 0.063 0.000 0.242 65 I C 2.248 178.428 176.117 0.105 0.000 1.088 65 I CA 1.383 62.733 61.300 0.083 0.000 1.357 65 I CB -0.269 37.771 38.000 0.066 0.000 1.051 65 I HN 0.136 nan 8.210 nan 0.000 0.409 66 L N 0.074 121.321 121.223 0.041 0.000 2.056 66 L HA -0.197 4.181 4.340 0.063 0.000 0.207 66 L C 2.735 179.640 176.870 0.058 0.000 1.078 66 L CA 1.193 56.056 54.840 0.038 0.000 0.749 66 L CB -0.710 41.346 42.059 -0.005 0.000 0.901 66 L HN 0.300 nan 8.230 nan 0.000 0.433 67 E N 0.929 121.154 120.200 0.042 0.000 2.058 67 E HA -0.249 4.139 4.350 0.063 0.000 0.194 67 E C 2.152 178.795 176.600 0.071 0.000 0.997 67 E CA 1.642 58.066 56.400 0.040 0.000 0.801 67 E CB 0.029 29.739 29.700 0.016 0.000 0.746 67 E HN 0.410 nan 8.360 nan 0.000 0.450 68 A N 0.993 123.865 122.820 0.086 0.000 1.972 68 A HA -0.055 4.302 4.320 0.063 0.000 0.219 68 A C 2.316 180.115 177.584 0.358 0.000 1.169 68 A CA 2.002 54.114 52.037 0.126 0.000 0.635 68 A CB -0.522 18.448 19.000 -0.050 0.000 0.810 68 A HN 0.338 nan 8.150 nan 0.000 0.446 69 A N -1.939 121.083 122.820 0.336 0.000 2.169 69 A HA 0.400 4.758 4.320 0.063 0.000 0.212 69 A C 1.794 179.449 177.584 0.118 0.000 1.153 69 A CA 1.248 53.425 52.037 0.233 0.000 0.756 69 A CB -0.829 18.250 19.000 0.132 0.000 0.813 69 A HN 1.916 nan 8.150 nan 0.000 0.471 70 G N -0.925 107.938 108.800 0.105 0.000 2.137 70 G HA2 -0.199 3.798 3.960 0.063 0.000 0.237 70 G HA3 -0.199 3.798 3.960 0.063 0.000 0.237 70 G C -0.035 174.889 174.900 0.040 0.000 1.002 70 G CA 0.221 45.359 45.100 0.063 0.000 0.702 70 G HN 0.487 nan 8.290 nan 0.000 0.515 71 I N 2.465 123.058 120.570 0.039 0.000 2.330 71 I HA 0.279 4.487 4.170 0.063 0.000 0.286 71 I C -1.801 174.328 176.117 0.020 0.000 1.025 71 I CA -2.351 58.964 61.300 0.024 0.000 1.197 71 I CB 1.614 39.624 38.000 0.017 0.000 1.358 71 I HN -0.086 nan 8.210 nan 0.000 0.467 72 P HA 0.068 nan 4.420 nan 0.000 0.271 72 P C 0.460 177.767 177.300 0.012 0.000 1.233 72 P CA -0.199 62.910 63.100 0.016 0.000 0.764 72 P CB 1.013 32.724 31.700 0.017 0.000 0.825 73 R N 4.299 124.802 120.500 0.005 0.000 2.117 73 R HA -0.180 4.198 4.340 0.063 0.000 0.243 73 R C 1.944 178.246 176.300 0.003 0.000 1.143 73 R CA 1.755 57.852 56.100 -0.003 0.000 0.968 73 R CB -0.151 30.143 30.300 -0.010 0.000 0.863 73 R HN 0.508 nan 8.270 nan 0.000 0.444 74 E N 0.521 120.727 120.200 0.011 0.000 2.265 74 E HA -0.218 4.169 4.350 0.063 0.000 0.196 74 E C 0.889 177.510 176.600 0.035 0.000 0.996 74 E CA 1.373 57.785 56.400 0.020 0.000 0.832 74 E CB -0.156 29.556 29.700 0.021 0.000 0.756 74 E HN 0.584 nan 8.360 nan 0.000 0.491 75 E N 0.985 121.205 120.200 0.033 0.000 2.435 75 E HA 0.043 4.431 4.350 0.063 0.000 0.195 75 E C 0.885 177.520 176.600 0.058 0.000 1.029 75 E CA 0.407 56.833 56.400 0.044 0.000 0.865 75 E CB 0.668 30.388 29.700 0.033 0.000 0.833 75 E HN 0.262 nan 8.360 nan 0.000 0.510 76 V N -1.992 117.953 119.914 0.052 0.000 2.975 76 V HA 0.420 4.578 4.120 0.063 0.000 0.318 76 V C -0.824 175.333 176.094 0.105 0.000 1.077 76 V CA -1.077 61.264 62.300 0.070 0.000 1.000 76 V CB 1.130 32.972 31.823 0.031 0.000 1.066 76 V HN -0.044 nan 8.190 nan 0.000 0.452 77 Y N 1.990 122.298 120.300 0.013 0.000 2.335 77 Y HA 0.770 5.358 4.550 0.063 0.000 0.338 77 Y C -0.362 175.544 175.900 0.010 0.000 0.977 77 Y CA -0.882 57.228 58.100 0.018 0.000 1.114 77 Y CB 1.435 39.908 38.460 0.021 0.000 1.182 77 Y HN 0.684 nan 8.280 nan 0.000 0.463 78 I N 5.874 126.200 120.570 -0.407 0.000 2.465 78 I HA 0.479 4.687 4.170 0.063 0.000 0.291 78 I C -0.118 175.852 176.117 -0.246 0.000 1.014 78 I CA -0.396 60.794 61.300 -0.185 0.000 1.093 78 I CB 2.110 40.065 38.000 -0.075 0.000 1.267 78 I HN 0.661 nan 8.210 nan 0.000 0.431 79 T N 4.493 119.030 114.554 -0.029 0.000 2.626 79 T HA 0.494 4.882 4.350 0.063 0.000 0.299 79 T C -1.551 173.165 174.700 0.027 0.000 1.181 79 T CA -0.587 61.489 62.100 -0.039 0.000 1.053 79 T CB 1.683 70.537 68.868 -0.023 0.000 1.566 79 T HN 0.600 nan 8.240 nan 0.000 0.486 80 N N 0.222 118.903 118.700 -0.032 0.000 2.647 80 N HA 0.417 5.195 4.740 0.063 0.000 0.266 80 N C 0.993 176.455 175.510 -0.080 0.000 1.373 80 N CA -0.659 52.374 53.050 -0.028 0.000 0.807 80 N CB 1.331 39.776 38.487 -0.070 0.000 1.513 80 N HN 0.391 nan 8.380 nan 0.000 0.505 81 I N 0.448 120.958 120.570 -0.100 0.000 2.226 81 I HA -0.107 4.101 4.170 0.063 0.000 0.245 81 I C 1.146 177.179 176.117 -0.140 0.000 1.100 81 I CA 1.555 62.733 61.300 -0.203 0.000 1.374 81 I CB -0.513 37.369 38.000 -0.195 0.000 1.057 81 I HN 0.374 nan 8.210 nan 0.000 0.413 82 V N -1.825 118.041 119.914 -0.079 0.000 2.864 82 V HA 0.479 4.636 4.120 0.063 0.000 0.314 82 V C 0.621 176.693 176.094 -0.038 0.000 1.073 82 V CA -0.884 61.395 62.300 -0.035 0.000 0.956 82 V CB 2.242 34.051 31.823 -0.022 0.000 1.023 82 V HN -0.019 nan 8.190 nan 0.000 0.435 83 K N 0.588 120.981 120.400 -0.012 0.000 2.367 83 K HA 0.346 4.704 4.320 0.063 0.000 0.194 83 K C -0.041 176.536 176.600 -0.038 0.000 1.027 83 K CA 0.373 56.637 56.287 -0.039 0.000 1.075 83 K CB -0.141 32.325 32.500 -0.055 0.000 0.845 83 K HN 0.785 nan 8.250 nan 0.000 0.529 84 C N 1.674 120.960 119.300 -0.022 0.000 2.408 84 C HA 0.390 4.888 4.460 0.063 0.000 0.321 84 C C 0.545 175.517 174.990 -0.029 0.000 1.245 84 C CA -1.357 57.648 59.018 -0.023 0.000 1.523 84 C CB 1.422 29.160 27.740 -0.003 0.000 2.178 84 C HN 0.344 nan 8.230 nan 0.000 0.488 85 R N 2.789 123.268 120.500 -0.036 0.000 2.483 85 R HA 0.124 4.501 4.340 0.063 0.000 0.329 85 R C -2.386 173.896 176.300 -0.029 0.000 0.961 85 R CA -0.367 55.709 56.100 -0.040 0.000 1.041 85 R CB 0.154 30.430 30.300 -0.041 0.000 0.930 85 R HN 0.463 nan 8.270 nan 0.000 0.413 86 P HA 0.142 nan 4.420 nan 0.000 0.274 86 P C -2.517 174.769 177.300 -0.023 0.000 1.231 86 P CA -1.370 61.716 63.100 -0.023 0.000 0.790 86 P CB 0.346 32.030 31.700 -0.026 0.000 0.951 87 P HA -0.076 nan 4.420 nan 0.000 0.258 87 P C -0.157 177.132 177.300 -0.019 0.000 1.172 87 P CA 0.920 64.010 63.100 -0.016 0.000 0.762 87 P CB -0.210 31.483 31.700 -0.012 0.000 0.764 88 Q N 2.615 122.404 119.800 -0.019 0.000 2.457 88 Q HA -0.277 4.101 4.340 0.063 0.000 0.283 88 Q C 0.054 176.038 176.000 -0.026 0.000 1.234 88 Q CA 0.838 56.629 55.803 -0.020 0.000 0.877 88 Q CB -2.506 26.222 28.738 -0.017 0.000 1.250 88 Q HN 0.613 nan 8.270 nan 0.000 0.481 89 N N -1.838 116.843 118.700 -0.031 0.000 2.741 89 N HA -0.218 4.559 4.740 0.063 0.000 0.250 89 N C 0.314 175.798 175.510 -0.044 0.000 1.115 89 N CA 1.674 54.699 53.050 -0.041 0.000 0.724 89 N CB -1.130 37.332 38.487 -0.042 0.000 1.090 89 N HN 0.788 nan 8.380 nan 0.000 0.558 90 R N -0.382 120.097 120.500 -0.035 0.000 2.707 90 R HA 0.647 5.024 4.340 0.063 0.000 0.270 90 R C 0.541 176.818 176.300 -0.039 0.000 1.083 90 R CA 0.090 56.169 56.100 -0.034 0.000 1.182 90 R CB 0.615 30.900 30.300 -0.025 0.000 1.084 90 R HN 0.085 nan 8.270 nan 0.000 0.528 91 A N 2.606 125.403 122.820 -0.039 0.000 2.386 91 A HA 0.340 4.698 4.320 0.063 0.000 0.248 91 A C -1.928 175.639 177.584 -0.028 0.000 1.082 91 A CA -1.562 50.452 52.037 -0.038 0.000 0.789 91 A CB -0.275 18.703 19.000 -0.036 0.000 1.025 91 A HN 0.763 nan 8.150 nan 0.000 0.490 92 P HA 0.236 nan 4.420 nan 0.000 0.271 92 P C -0.561 176.731 177.300 -0.013 0.000 1.218 92 P CA 0.022 63.110 63.100 -0.019 0.000 0.780 92 P CB 0.539 32.225 31.700 -0.024 0.000 0.901 93 L N 4.403 125.622 121.223 -0.007 0.000 2.466 93 L HA 0.182 4.560 4.340 0.063 0.000 0.257 93 L C -0.513 176.358 176.870 0.002 0.000 1.189 93 L CA -1.870 52.968 54.840 -0.003 0.000 0.813 93 L CB 0.230 42.288 42.059 -0.001 0.000 1.118 93 L HN 0.280 nan 8.230 nan 0.000 0.471 94 P HA -0.226 nan 4.420 nan 0.000 0.216 94 P C 0.677 177.987 177.300 0.017 0.000 1.153 94 P CA 1.697 64.805 63.100 0.013 0.000 0.858 94 P CB -0.036 31.671 31.700 0.012 0.000 0.789 95 D N 0.438 120.846 120.400 0.013 0.000 2.144 95 D HA -0.182 4.495 4.640 0.063 0.000 0.200 95 D C 1.725 178.034 176.300 0.016 0.000 0.978 95 D CA 1.198 55.207 54.000 0.015 0.000 0.833 95 D CB -1.023 39.784 40.800 0.012 0.000 0.961 95 D HN 0.278 nan 8.370 nan 0.000 0.470 96 E N 0.732 120.940 120.200 0.013 0.000 2.047 96 E HA -0.036 4.352 4.350 0.063 0.000 0.191 96 E C 2.297 178.902 176.600 0.009 0.000 0.987 96 E CA 1.196 57.605 56.400 0.015 0.000 0.799 96 E CB -0.186 29.520 29.700 0.010 0.000 0.752 96 E HN 0.387 nan 8.360 nan 0.000 0.449 97 A N 1.812 124.631 122.820 -0.002 0.000 1.902 97 A HA -0.247 4.110 4.320 0.063 0.000 0.217 97 A C 2.089 179.667 177.584 -0.010 0.000 1.181 97 A CA 1.751 53.773 52.037 -0.026 0.000 0.623 97 A CB -0.407 18.581 19.000 -0.019 0.000 0.818 97 A HN 0.093 nan 8.150 nan 0.000 0.443 98 K N -0.238 120.180 120.400 0.030 0.000 2.026 98 K HA -0.094 4.263 4.320 0.063 0.000 0.208 98 K C 1.856 178.475 176.600 0.032 0.000 1.048 98 K CA 1.657 57.978 56.287 0.057 0.000 0.929 98 K CB -0.338 32.194 32.500 0.052 0.000 0.713 98 K HN 0.482 nan 8.250 nan 0.000 0.439 99 I N 0.744 121.324 120.570 0.017 0.000 2.179 99 I HA -0.351 3.856 4.170 0.063 0.000 0.242 99 I C 2.758 178.871 176.117 -0.008 0.000 1.088 99 I CA 1.010 62.310 61.300 0.001 0.000 1.357 99 I CB -0.369 37.639 38.000 0.014 0.000 1.051 99 I HN 0.423 nan 8.210 nan 0.000 0.409 100 C N 0.915 120.235 119.300 0.033 0.000 2.446 100 C HA -0.154 4.344 4.460 0.063 0.000 0.277 100 C C 3.264 178.286 174.990 0.053 0.000 1.275 100 C CA 1.897 60.980 59.018 0.109 0.000 1.727 100 C CB -1.159 26.655 27.740 0.124 0.000 2.010 100 C HN 0.659 nan 8.230 nan 0.000 0.486 101 T N -1.845 112.680 114.554 -0.048 0.000 2.857 101 T HA -0.121 4.267 4.350 0.063 0.000 0.266 101 T C 1.352 176.055 174.700 0.004 0.000 1.048 101 T CA 1.834 63.865 62.100 -0.114 0.000 1.139 101 T CB -0.488 68.161 68.868 -0.365 0.000 0.874 101 T HN 0.422 nan 8.240 nan 0.000 0.455 102 D N 1.284 121.690 120.400 0.009 0.000 2.117 102 D HA -0.002 4.676 4.640 0.063 0.000 0.198 102 D C 2.086 178.321 176.300 -0.107 0.000 0.982 102 D CA 1.040 55.041 54.000 0.002 0.000 0.828 102 D CB -0.167 40.629 40.800 -0.006 0.000 0.967 102 D HN 0.477 nan 8.370 nan 0.000 0.464 103 K N -1.305 118.941 120.400 -0.257 0.000 2.116 103 K HA -0.065 4.293 4.320 0.063 0.000 0.203 103 K C 1.514 177.666 176.600 -0.746 0.000 1.052 103 K CA 0.835 56.740 56.287 -0.637 0.000 0.952 103 K CB 0.245 32.181 32.500 -0.940 0.000 0.729 103 K HN 0.166 nan 8.250 nan 0.000 0.446 104 W N -0.869 120.477 121.300 0.077 0.000 3.517 104 W HA 0.122 4.818 4.660 0.061 0.000 0.234 104 W C 1.565 178.105 176.519 0.035 0.000 0.972 104 W CA -0.775 56.634 57.345 0.107 0.000 2.002 104 W CB -0.524 29.020 29.460 0.139 0.000 1.018 104 W HN -0.105 nan 8.180 nan 0.000 0.712 105 L N 1.324 122.653 121.223 0.177 0.000 2.013 105 L HA -0.191 4.187 4.340 0.063 0.000 0.212 105 L C 2.133 179.071 176.870 0.113 0.000 1.073 105 L CA 1.967 56.835 54.840 0.047 0.000 0.753 105 L CB -1.073 40.902 42.059 -0.140 0.000 0.890 105 L HN 0.043 nan 8.230 nan 0.000 0.432 106 L N -0.997 120.321 121.223 0.158 0.000 2.042 106 L HA -0.267 4.111 4.340 0.063 0.000 0.210 106 L C 2.563 179.557 176.870 0.206 0.000 1.076 106 L CA 1.590 56.580 54.840 0.250 0.000 0.749 106 L CB -0.597 41.614 42.059 0.253 0.000 0.893 106 L HN 0.280 nan 8.230 nan 0.000 0.432 107 K N -0.419 120.080 120.400 0.166 0.000 2.103 107 K HA -0.161 4.196 4.320 0.063 0.000 0.204 107 K C 2.158 178.850 176.600 0.154 0.000 1.052 107 K CA 1.053 57.436 56.287 0.159 0.000 0.945 107 K CB -0.085 32.517 32.500 0.170 0.000 0.722 107 K HN 0.369 nan 8.250 nan 0.000 0.443 108 Q N 0.670 120.557 119.800 0.145 0.000 2.050 108 Q HA -0.120 4.258 4.340 0.063 0.000 0.202 108 Q C 2.132 178.131 176.000 -0.003 0.000 0.980 108 Q CA 1.329 57.154 55.803 0.038 0.000 0.840 108 Q CB -0.123 28.574 28.738 -0.069 0.000 0.898 108 Q HN 0.327 nan 8.270 nan 0.000 0.424 109 I N 0.558 121.179 120.570 0.086 0.000 2.286 109 I HA -0.263 3.945 4.170 0.063 0.000 0.248 109 I C 2.460 178.662 176.117 0.141 0.000 1.115 109 I CA 1.112 62.495 61.300 0.138 0.000 1.392 109 I CB -0.288 37.889 38.000 0.295 0.000 1.065 109 I HN 0.310 nan 8.210 nan 0.000 0.418 110 E N 1.401 121.691 120.200 0.150 0.000 2.077 110 E HA -0.209 4.179 4.350 0.063 0.000 0.193 110 E C 2.360 179.008 176.600 0.079 0.000 0.989 110 E CA 1.165 57.639 56.400 0.123 0.000 0.800 110 E CB 0.043 29.816 29.700 0.121 0.000 0.746 110 E HN 0.450 nan 8.360 nan 0.000 0.452 111 L N 0.332 121.593 121.223 0.062 0.000 2.044 111 L HA -0.126 4.252 4.340 0.063 0.000 0.205 111 L C 2.498 179.372 176.870 0.005 0.000 1.075 111 L CA 0.820 55.683 54.840 0.038 0.000 0.747 111 L CB -0.228 41.859 42.059 0.047 0.000 0.903 111 L HN 0.205 nan 8.230 nan 0.000 0.435 112 I N -0.126 120.420 120.570 -0.040 0.000 2.353 112 I HA -0.093 4.115 4.170 0.063 0.000 0.248 112 I C 1.305 177.419 176.117 -0.004 0.000 1.119 112 I CA 0.558 61.816 61.300 -0.071 0.000 1.417 112 I CB -0.286 37.590 38.000 -0.208 0.000 1.078 112 I HN 0.285 nan 8.210 nan 0.000 0.421 113 A N 0.972 123.811 122.820 0.031 0.000 2.519 113 A HA -0.134 4.223 4.320 0.063 0.000 0.297 113 A C -2.047 175.573 177.584 0.061 0.000 1.472 113 A CA -0.104 51.970 52.037 0.062 0.000 0.739 113 A CB -2.164 16.867 19.000 0.052 0.000 1.096 113 A HN 0.284 nan 8.150 nan 0.000 0.414 114 P HA 0.166 nan 4.420 nan 0.000 0.274 114 P C 0.491 177.839 177.300 0.079 0.000 1.237 114 P CA 0.039 63.178 63.100 0.065 0.000 0.793 114 P CB 0.684 32.421 31.700 0.061 0.000 0.977 115 Q N 0.425 120.264 119.800 0.064 0.000 2.391 115 Q HA 0.270 4.648 4.340 0.063 0.000 0.211 115 Q C 0.330 176.379 176.000 0.082 0.000 0.908 115 Q CA 0.558 56.399 55.803 0.062 0.000 0.920 115 Q CB 0.327 29.084 28.738 0.031 0.000 1.056 115 Q HN 0.474 nan 8.270 nan 0.000 0.523 116 I N 0.822 121.445 120.570 0.088 0.000 2.569 116 I HA 0.382 4.589 4.170 0.063 0.000 0.290 116 I C -1.084 175.071 176.117 0.062 0.000 1.088 116 I CA -0.715 60.664 61.300 0.132 0.000 1.047 116 I CB 2.373 40.473 38.000 0.167 0.000 1.237 116 I HN -0.064 nan 8.210 nan 0.000 0.421 117 I N 6.291 126.867 120.570 0.009 0.000 2.436 117 I HA 0.373 4.581 4.170 0.063 0.000 0.289 117 I C -0.725 175.292 176.117 -0.166 0.000 1.010 117 I CA -0.860 60.334 61.300 -0.176 0.000 1.098 117 I CB 2.216 39.910 38.000 -0.511 0.000 1.266 117 I HN 0.157 nan 8.210 nan 0.000 0.434 118 V N 8.639 128.476 119.914 -0.129 0.000 2.293 118 V HA 0.308 4.466 4.120 0.063 0.000 0.275 118 V C -2.164 173.869 176.094 -0.103 0.000 1.021 118 V CA -1.562 60.688 62.300 -0.083 0.000 0.815 118 V CB 1.268 33.077 31.823 -0.024 0.000 1.025 118 V HN 0.528 nan 8.190 nan 0.000 0.448 119 P HA 0.324 nan 4.420 nan 0.000 0.287 119 P C -0.822 176.483 177.300 0.009 0.000 1.281 119 P CA -0.266 62.837 63.100 0.005 0.000 0.781 119 P CB 1.309 33.072 31.700 0.105 0.000 0.903 120 L N 3.806 125.058 121.223 0.048 0.000 2.255 120 L HA 0.648 5.026 4.340 0.063 0.000 0.289 120 L C 1.036 178.021 176.870 0.191 0.000 1.046 120 L CA 0.105 54.976 54.840 0.051 0.000 0.816 120 L CB 0.436 42.451 42.059 -0.074 0.000 1.197 120 L HN 0.723 nan 8.230 nan 0.000 0.427 121 G N 1.945 110.855 108.800 0.184 0.000 2.662 121 G HA2 -0.011 3.987 3.960 0.063 0.000 0.686 121 G HA3 -0.011 3.987 3.960 0.063 0.000 0.686 121 G C 0.415 175.369 174.900 0.090 0.000 1.271 121 G CA -0.263 44.956 45.100 0.200 0.000 0.816 121 G HN 0.732 nan 8.290 nan 0.000 0.608 122 A N -0.433 122.413 122.820 0.043 0.000 1.933 122 A HA 0.217 4.575 4.320 0.063 0.000 0.218 122 A C 2.708 180.300 177.584 0.013 0.000 1.175 122 A CA 3.095 55.135 52.037 0.004 0.000 0.628 122 A CB -0.447 18.540 19.000 -0.022 0.000 0.814 122 A HN 1.625 nan 8.150 nan 0.000 0.444 123 V N -0.206 119.724 119.914 0.026 0.000 2.295 123 V HA -0.241 3.917 4.120 0.063 0.000 0.246 123 V C 3.053 179.173 176.094 0.043 0.000 1.049 123 V CA 2.015 64.329 62.300 0.023 0.000 1.024 123 V CB -1.206 30.625 31.823 0.013 0.000 0.648 123 V HN 0.604 nan 8.190 nan 0.000 0.447 124 A N -0.178 122.688 122.820 0.076 0.000 1.930 124 A HA -0.036 4.322 4.320 0.063 0.000 0.217 124 A C 2.400 180.097 177.584 0.188 0.000 1.175 124 A CA 1.866 53.978 52.037 0.125 0.000 0.627 124 A CB -0.720 18.382 19.000 0.171 0.000 0.815 124 A HN 0.559 nan 8.150 nan 0.000 0.443 125 A N -0.188 122.694 122.820 0.104 0.000 1.933 125 A HA -0.189 4.169 4.320 0.063 0.000 0.218 125 A C 2.021 179.607 177.584 0.003 0.000 1.175 125 A CA 1.797 53.860 52.037 0.043 0.000 0.628 125 A CB -0.530 18.438 19.000 -0.053 0.000 0.814 125 A HN 0.684 nan 8.150 nan 0.000 0.444 126 E N -1.316 118.882 120.200 -0.003 0.000 2.110 126 E HA -0.216 4.172 4.350 0.063 0.000 0.193 126 E C 1.746 178.316 176.600 -0.051 0.000 0.988 126 E CA 1.312 57.694 56.400 -0.029 0.000 0.804 126 E CB -0.275 29.418 29.700 -0.012 0.000 0.745 126 E HN 0.593 nan 8.360 nan 0.000 0.458 127 F N 0.127 119.946 119.950 -0.218 0.000 2.102 127 F HA -0.179 4.390 4.527 0.069 0.000 0.298 127 F C 1.552 177.021 175.800 -0.552 0.000 1.105 127 F CA 1.565 59.316 58.000 -0.415 0.000 1.239 127 F CB -0.232 38.380 39.000 -0.645 0.000 0.991 127 F HN 0.027 nan 8.300 nan 0.000 0.474 128 F N -0.766 119.027 119.950 -0.261 0.000 2.512 128 F HA 0.026 4.584 4.527 0.051 0.000 0.296 128 F C 1.660 177.375 175.800 -0.141 0.000 1.110 128 F CA 0.388 58.115 58.000 -0.454 0.000 1.446 128 F CB -0.537 38.241 39.000 -0.369 0.000 1.092 128 F HN -0.089 nan 8.300 nan 0.000 0.554 129 L N -0.592 120.626 121.223 -0.009 0.000 2.567 129 L HA 0.319 4.697 4.340 0.063 0.000 0.225 129 L C 1.904 178.771 176.870 -0.004 0.000 1.119 129 L CA 0.715 55.527 54.840 -0.045 0.000 0.871 129 L CB -0.918 40.995 42.059 -0.243 0.000 1.036 129 L HN 0.276 nan 8.230 nan 0.000 0.459 130 G N -0.083 108.697 108.800 -0.033 0.000 2.162 130 G HA2 -0.284 3.714 3.960 0.063 0.000 0.260 130 G HA3 -0.284 3.714 3.960 0.063 0.000 0.260 130 G C 0.232 175.115 174.900 -0.030 0.000 0.976 130 G CA 0.645 45.728 45.100 -0.027 0.000 0.655 130 G HN 0.506 nan 8.290 nan 0.000 0.533 131 E N -1.709 118.467 120.200 -0.039 0.000 2.416 131 E HA 0.547 4.935 4.350 0.063 0.000 0.280 131 E C -0.529 176.050 176.600 -0.035 0.000 1.055 131 E CA -1.203 55.181 56.400 -0.028 0.000 0.825 131 E CB 0.741 30.432 29.700 -0.014 0.000 1.312 131 E HN 0.166 nan 8.360 nan 0.000 0.452 132 K N 1.381 121.767 120.400 -0.024 0.000 2.412 132 K HA 0.247 4.605 4.320 0.063 0.000 0.281 132 K C -0.362 176.219 176.600 -0.032 0.000 1.027 132 K CA -0.195 56.077 56.287 -0.025 0.000 0.989 132 K CB 0.544 33.035 32.500 -0.016 0.000 0.935 132 K HN 0.455 nan 8.250 nan 0.000 0.475 133 V N 0.076 119.964 119.914 -0.043 0.000 3.078 133 V HA 0.476 4.634 4.120 0.063 0.000 0.311 133 V C -0.635 175.432 176.094 -0.045 0.000 1.138 133 V CA -1.074 61.195 62.300 -0.052 0.000 1.007 133 V CB 1.699 33.465 31.823 -0.096 0.000 1.045 133 V HN 0.708 nan 8.190 nan 0.000 0.432 134 S N 1.391 117.068 115.700 -0.038 0.000 2.430 134 S HA 0.363 4.871 4.470 0.063 0.000 0.289 134 S C 0.740 175.316 174.600 -0.041 0.000 1.143 134 S CA -0.404 57.778 58.200 -0.029 0.000 1.067 134 S CB 0.419 63.611 63.200 -0.012 0.000 0.964 134 S HN 0.931 nan 8.310 nan 0.000 0.485 135 I N 5.995 126.543 120.570 -0.036 0.000 2.335 135 I HA -0.136 4.072 4.170 0.063 0.000 0.251 135 I C 2.508 178.597 176.117 -0.046 0.000 1.129 135 I CA 2.474 63.749 61.300 -0.042 0.000 1.402 135 I CB -0.632 37.377 38.000 0.015 0.000 1.069 135 I HN 0.921 nan 8.210 nan 0.000 0.424 136 T N -2.541 112.057 114.554 0.073 0.000 2.915 136 T HA -0.161 4.227 4.350 0.063 0.000 0.269 136 T C 1.906 176.596 174.700 -0.018 0.000 1.071 136 T CA 1.251 63.427 62.100 0.127 0.000 1.132 136 T CB -0.408 68.579 68.868 0.198 0.000 0.878 136 T HN 0.368 nan 8.240 nan 0.000 0.479 137 K N 0.837 121.222 120.400 -0.026 0.000 2.211 137 K HA 0.152 4.509 4.320 0.063 0.000 0.201 137 K C 2.381 178.955 176.600 -0.044 0.000 1.052 137 K CA 1.072 57.343 56.287 -0.026 0.000 0.973 137 K CB 0.073 32.573 32.500 -0.001 0.000 0.766 137 K HN 0.458 nan 8.250 nan 0.000 0.466 138 V N 0.264 120.133 119.914 -0.076 0.000 3.471 138 V HA 0.063 4.221 4.120 0.063 0.000 0.258 138 V C 0.664 176.656 176.094 -0.169 0.000 1.192 138 V CA -0.353 61.919 62.300 -0.047 0.000 1.116 138 V CB -0.761 30.982 31.823 -0.133 0.000 0.792 138 V HN 0.143 nan 8.190 nan 0.000 0.459 139 R N 1.247 121.549 120.500 -0.329 0.000 2.623 139 R HA 0.511 4.889 4.340 0.063 0.000 0.271 139 R C 1.077 177.026 176.300 -0.585 0.000 1.043 139 R CA 0.652 56.427 56.100 -0.541 0.000 1.083 139 R CB -0.237 29.585 30.300 -0.797 0.000 0.974 139 R HN 0.886 nan 8.270 nan 0.000 0.436 140 G N 0.906 109.146 108.800 -0.934 0.000 2.153 140 G HA2 -0.327 3.671 3.960 0.063 0.000 0.252 140 G HA3 -0.327 3.671 3.960 0.063 0.000 0.252 140 G C -0.479 173.981 174.900 -0.734 0.000 0.994 140 G CA 0.668 45.206 45.100 -0.937 0.000 0.698 140 G HN 0.626 nan 8.290 nan 0.000 0.521 141 K N -1.300 118.638 120.400 -0.771 0.000 2.375 141 K HA 0.530 4.888 4.320 0.063 0.000 0.249 141 K C -0.793 175.600 176.600 -0.345 0.000 0.942 141 K CA -1.000 55.068 56.287 -0.365 0.000 0.806 141 K CB 1.528 33.886 32.500 -0.235 0.000 1.227 141 K HN 0.132 nan 8.250 nan 0.000 0.430 142 W N 1.905 123.180 121.300 -0.042 0.000 2.322 142 W HA 0.313 5.002 4.660 0.048 0.000 0.307 142 W C -0.271 176.097 176.519 -0.251 0.000 1.220 142 W CA -0.046 57.325 57.345 0.042 0.000 1.210 142 W CB 0.438 29.946 29.460 0.080 0.000 1.223 142 W HN 0.475 nan 8.180 nan 0.000 0.511 143 Y N 0.543 121.047 120.300 0.339 0.000 2.773 143 Y HA 0.505 5.081 4.550 0.044 0.000 0.323 143 Y C -0.273 175.789 175.900 0.271 0.000 1.183 143 Y CA -1.548 56.691 58.100 0.233 0.000 1.144 143 Y CB 1.768 40.319 38.460 0.151 0.000 1.340 143 Y HN 0.299 nan 8.280 nan 0.000 0.531 144 E N -0.006 120.449 120.200 0.424 0.000 2.331 144 E HA 0.336 4.724 4.350 0.063 0.000 0.275 144 E C -2.342 174.506 176.600 0.414 0.000 0.895 144 E CA -0.711 55.899 56.400 0.349 0.000 0.753 144 E CB 1.936 31.775 29.700 0.232 0.000 1.216 144 E HN 0.587 nan 8.360 nan 0.000 0.434 145 W N 5.360 126.781 121.300 0.202 0.000 2.802 145 W HA 0.327 5.029 4.660 0.071 0.000 0.331 145 W C -1.045 175.640 176.519 0.278 0.000 1.021 145 W CA -0.262 57.215 57.345 0.221 0.000 1.259 145 W CB 0.553 30.142 29.460 0.216 0.000 1.323 145 W HN 0.829 nan 8.180 nan 0.000 0.432 146 H N 3.286 122.134 119.070 -0.370 0.000 2.713 146 H HA -0.137 4.439 4.556 0.033 0.000 0.311 146 H C 1.413 176.674 175.328 -0.111 0.000 1.175 146 H CA 1.817 57.618 56.048 -0.412 0.000 1.143 146 H CB -1.385 27.866 29.762 -0.851 0.000 1.434 146 H HN 1.298 nan 8.280 nan 0.000 0.418 147 G N -1.244 107.607 108.800 0.086 0.000 2.162 147 G HA2 -0.307 3.690 3.960 0.063 0.000 0.260 147 G HA3 -0.307 3.690 3.960 0.063 0.000 0.260 147 G C 0.290 175.269 174.900 0.131 0.000 0.976 147 G CA 0.257 45.407 45.100 0.082 0.000 0.655 147 G HN 0.594 nan 8.290 nan 0.000 0.533 148 I N 0.454 121.155 120.570 0.219 0.000 2.404 148 I HA 0.335 4.542 4.170 0.063 0.000 0.293 148 I C 0.518 176.787 176.117 0.253 0.000 0.992 148 I CA -0.969 60.472 61.300 0.235 0.000 1.149 148 I CB 1.587 39.779 38.000 0.319 0.000 1.315 148 I HN -0.085 nan 8.210 nan 0.000 0.446 149 K N 4.598 125.125 120.400 0.211 0.000 2.412 149 K HA 0.377 4.735 4.320 0.063 0.000 0.281 149 K C -0.898 175.930 176.600 0.380 0.000 1.027 149 K CA -0.220 56.251 56.287 0.307 0.000 0.989 149 K CB 1.063 33.693 32.500 0.217 0.000 0.935 149 K HN 0.292 nan 8.250 nan 0.000 0.475 150 V N 4.377 124.561 119.914 0.450 0.000 2.487 150 V HA 0.345 4.503 4.120 0.063 0.000 0.298 150 V C -1.153 175.107 176.094 0.277 0.000 1.028 150 V CA -0.776 61.683 62.300 0.266 0.000 0.860 150 V CB 1.113 33.050 31.823 0.191 0.000 0.991 150 V HN 0.615 nan 8.190 nan 0.000 0.427 151 F N 7.364 127.197 119.950 -0.195 0.000 2.676 151 F HA 0.597 5.155 4.527 0.052 0.000 0.371 151 F C -2.639 172.975 175.800 -0.310 0.000 1.141 151 F CA -2.448 55.251 58.000 -0.500 0.000 1.133 151 F CB 1.915 40.264 39.000 -1.085 0.000 1.376 151 F HN 0.343 nan 8.300 nan 0.000 0.491 152 P HA 0.280 nan 4.420 nan 0.000 0.269 152 P C -0.715 176.306 177.300 -0.465 0.000 1.209 152 P CA 0.214 63.112 63.100 -0.336 0.000 0.776 152 P CB 0.796 32.320 31.700 -0.292 0.000 0.876 153 M N 1.310 120.746 119.600 -0.272 0.000 2.575 153 M HA 0.400 4.917 4.480 0.063 0.000 0.284 153 M C -0.608 175.642 176.300 -0.083 0.000 1.253 153 M CA -0.869 54.282 55.300 -0.248 0.000 0.861 153 M CB 1.534 34.067 32.600 -0.111 0.000 1.733 153 M HN 0.076 nan 8.290 nan 0.000 0.462 154 F N 1.045 120.991 119.950 -0.007 0.000 2.553 154 F HA 0.079 4.646 4.527 0.067 0.000 0.356 154 F C 1.003 176.872 175.800 0.115 0.000 1.142 154 F CA 0.144 58.190 58.000 0.076 0.000 1.322 154 F CB 0.004 39.125 39.000 0.202 0.000 1.126 154 F HN 0.355 nan 8.300 nan 0.000 0.599 155 H N 4.760 124.016 119.070 0.309 0.000 2.683 155 H HA 0.130 4.724 4.556 0.062 0.000 0.339 155 H C -1.781 173.687 175.328 0.234 0.000 1.081 155 H CA -1.775 54.409 56.048 0.226 0.000 1.432 155 H CB 1.507 31.384 29.762 0.193 0.000 1.462 155 H HN 0.237 nan 8.280 nan 0.000 0.557 156 P HA -0.138 nan 4.420 nan 0.000 0.217 156 P C 1.041 178.520 177.300 0.299 0.000 1.148 156 P CA 1.942 65.155 63.100 0.188 0.000 0.828 156 P CB 0.118 31.853 31.700 0.058 0.000 0.783 157 A N -1.433 121.721 122.820 0.557 0.000 1.972 157 A HA -0.234 4.124 4.320 0.063 0.000 0.219 157 A C 2.213 179.913 177.584 0.193 0.000 1.169 157 A CA 1.344 53.564 52.037 0.304 0.000 0.635 157 A CB -1.832 17.279 19.000 0.185 0.000 0.810 157 A HN 0.173 nan 8.150 nan 0.000 0.446 158 Y N 0.128 120.484 120.300 0.092 0.000 2.242 158 Y HA -0.117 4.472 4.550 0.064 0.000 0.291 158 Y C 1.761 177.619 175.900 -0.070 0.000 1.137 158 Y CA 1.445 59.522 58.100 -0.038 0.000 1.181 158 Y CB -0.301 38.100 38.460 -0.098 0.000 0.989 158 Y HN 0.190 nan 8.280 nan 0.000 0.527 159 L N -0.172 121.002 121.223 -0.081 0.000 2.093 159 L HA -0.205 4.173 4.340 0.063 0.000 0.208 159 L C 2.380 179.173 176.870 -0.129 0.000 1.085 159 L CA 1.479 56.223 54.840 -0.159 0.000 0.755 159 L CB -1.015 41.045 42.059 0.002 0.000 0.904 159 L HN 0.270 nan 8.230 nan 0.000 0.435 160 L N -1.268 119.929 121.223 -0.044 0.000 2.093 160 L HA -0.162 4.215 4.340 0.063 0.000 0.208 160 L C 2.611 179.441 176.870 -0.068 0.000 1.085 160 L CA 0.997 55.817 54.840 -0.033 0.000 0.755 160 L CB -0.414 41.655 42.059 0.017 0.000 0.904 160 L HN 0.223 nan 8.230 nan 0.000 0.435 161 R N -0.032 120.414 120.500 -0.091 0.000 2.153 161 R HA 0.024 4.402 4.340 0.063 0.000 0.218 161 R C 0.247 176.446 176.300 -0.168 0.000 1.072 161 R CA 0.614 56.655 56.100 -0.099 0.000 0.990 161 R CB -0.015 30.249 30.300 -0.059 0.000 0.889 161 R HN 0.401 nan 8.270 nan 0.000 0.452 162 N N 1.161 119.687 118.700 -0.290 0.000 2.791 162 N HA 0.122 4.899 4.740 0.063 0.000 0.265 162 N C -2.348 173.009 175.510 -0.254 0.000 1.580 162 N CA -0.872 51.986 53.050 -0.320 0.000 0.809 162 N CB 1.719 39.862 38.487 -0.574 0.000 1.178 162 N HN 0.061 nan 8.380 nan 0.000 0.499 163 P HA -0.025 nan 4.420 nan 0.000 0.256 163 P C 0.518 177.774 177.300 -0.074 0.000 1.335 163 P CA 0.178 63.219 63.100 -0.099 0.000 0.808 163 P CB 0.133 31.791 31.700 -0.071 0.000 1.305 164 S N 1.110 116.763 115.700 -0.079 0.000 2.558 164 S HA 0.011 4.518 4.470 0.063 0.000 0.293 164 S C 1.270 175.854 174.600 -0.026 0.000 1.292 164 S CA -0.142 58.030 58.200 -0.047 0.000 1.063 164 S CB 0.183 63.358 63.200 -0.042 0.000 0.831 164 S HN 0.037 nan 8.310 nan 0.000 0.499 165 R N 2.314 122.800 120.500 -0.024 0.000 2.362 165 R HA 0.277 4.655 4.340 0.063 0.000 0.227 165 R C 0.832 177.116 176.300 -0.026 0.000 0.905 165 R CA 0.239 56.324 56.100 -0.026 0.000 1.067 165 R CB -0.841 29.434 30.300 -0.042 0.000 1.078 165 R HN 0.642 nan 8.270 nan 0.000 0.516 166 A N 2.831 125.647 122.820 -0.007 0.000 2.448 166 A HA 0.298 4.655 4.320 0.063 0.000 0.239 166 A C -2.072 175.534 177.584 0.037 0.000 1.080 166 A CA -0.846 51.193 52.037 0.004 0.000 0.779 166 A CB -0.274 18.735 19.000 0.015 0.000 1.026 166 A HN -0.070 nan 8.150 nan 0.000 0.499 167 P HA 0.279 nan 4.420 nan 0.000 0.264 167 P C 0.879 178.334 177.300 0.259 0.000 1.193 167 P CA 1.874 65.062 63.100 0.147 0.000 0.763 167 P CB 0.613 32.372 31.700 0.098 0.000 0.810 168 G N 1.903 110.991 108.800 0.480 0.000 2.159 168 G HA2 -0.242 3.756 3.960 0.063 0.000 0.256 168 G HA3 -0.242 3.756 3.960 0.063 0.000 0.256 168 G C 0.409 175.427 174.900 0.196 0.000 0.977 168 G CA 0.254 45.492 45.100 0.231 0.000 0.652 168 G HN 0.759 nan 8.290 nan 0.000 0.531 169 S N -0.068 115.763 115.700 0.218 0.000 2.600 169 S HA 0.568 5.075 4.470 0.063 0.000 0.265 169 S C -0.643 174.065 174.600 0.179 0.000 1.325 169 S CA -0.408 57.877 58.200 0.141 0.000 1.002 169 S CB 1.811 65.064 63.200 0.089 0.000 0.921 169 S HN -0.012 nan 8.310 nan 0.000 0.554 170 P HA -0.098 nan 4.420 nan 0.000 0.216 170 P C 1.157 178.599 177.300 0.235 0.000 1.153 170 P CA 1.460 64.639 63.100 0.132 0.000 0.858 170 P CB 0.049 31.554 31.700 -0.325 0.000 0.789 171 K N -1.700 118.782 120.400 0.136 0.000 2.057 171 K HA -0.189 4.169 4.320 0.063 0.000 0.206 171 K C 2.277 179.042 176.600 0.275 0.000 1.050 171 K CA 1.178 57.565 56.287 0.166 0.000 0.935 171 K CB -0.643 31.905 32.500 0.081 0.000 0.715 171 K HN 0.350 nan 8.250 nan 0.000 0.439 172 H N 0.885 120.049 119.070 0.156 0.000 2.321 172 H HA -0.081 4.513 4.556 0.064 0.000 0.300 172 H C 2.084 177.550 175.328 0.229 0.000 1.087 172 H CA 1.235 57.401 56.048 0.196 0.000 1.319 172 H CB 0.116 29.963 29.762 0.142 0.000 1.379 172 H HN 0.067 nan 8.280 nan 0.000 0.501 173 L N 0.061 121.372 121.223 0.147 0.000 2.083 173 L HA -0.153 4.224 4.340 0.063 0.000 0.209 173 L C 2.620 179.550 176.870 0.099 0.000 1.083 173 L CA 1.447 56.310 54.840 0.039 0.000 0.752 173 L CB -0.463 41.665 42.059 0.115 0.000 0.899 173 L HN 0.326 nan 8.230 nan 0.000 0.433 174 T N -1.167 113.523 114.554 0.227 0.000 2.867 174 T HA -0.230 4.158 4.350 0.063 0.000 0.268 174 T C 1.465 176.315 174.700 0.250 0.000 1.057 174 T CA 1.125 63.355 62.100 0.217 0.000 1.136 174 T CB -0.272 68.755 68.868 0.267 0.000 0.874 174 T HN 0.540 nan 8.240 nan 0.000 0.466 175 W N 1.651 123.006 121.300 0.091 0.000 2.381 175 W HA -0.081 4.619 4.660 0.066 0.000 0.301 175 W C 1.489 178.047 176.519 0.065 0.000 1.205 175 W CA 0.604 58.000 57.345 0.084 0.000 1.285 175 W CB -0.263 29.272 29.460 0.125 0.000 1.133 175 W HN 0.219 nan 8.180 nan 0.000 0.521 176 L N 0.605 121.779 121.223 -0.081 0.000 2.046 176 L HA -0.242 4.135 4.340 0.063 0.000 0.208 176 L C 2.258 179.034 176.870 -0.155 0.000 1.077 176 L CA 1.536 56.236 54.840 -0.232 0.000 0.747 176 L CB -1.070 40.899 42.059 -0.150 0.000 0.896 176 L HN -0.133 nan 8.230 nan 0.000 0.432 177 D N 0.240 120.625 120.400 -0.026 0.000 2.097 177 D HA -0.189 4.488 4.640 0.063 0.000 0.195 177 D C 2.053 178.387 176.300 0.057 0.000 0.989 177 D CA 1.211 55.282 54.000 0.119 0.000 0.827 177 D CB -0.120 40.746 40.800 0.111 0.000 0.966 177 D HN 0.177 nan 8.370 nan 0.000 0.456 178 I N 1.024 121.591 120.570 -0.005 0.000 2.454 178 I HA -0.221 3.986 4.170 0.063 0.000 0.254 178 I C 2.085 178.103 176.117 -0.165 0.000 1.156 178 I CA 1.246 62.522 61.300 -0.040 0.000 1.433 178 I CB -0.148 37.889 38.000 0.063 0.000 1.082 178 I HN -0.016 nan 8.210 nan 0.000 0.432 179 Q N -0.461 119.142 119.800 -0.329 0.000 2.119 179 Q HA -0.253 4.125 4.340 0.063 0.000 0.201 179 Q C 2.057 177.920 176.000 -0.230 0.000 0.972 179 Q CA 1.588 57.168 55.803 -0.372 0.000 0.847 179 Q CB -0.135 28.255 28.738 -0.580 0.000 0.903 179 Q HN 0.455 nan 8.270 nan 0.000 0.433 180 E N 0.434 120.506 120.200 -0.213 0.000 2.106 180 E HA -0.128 4.260 4.350 0.063 0.000 0.192 180 E C 1.796 178.247 176.600 -0.249 0.000 0.984 180 E CA 0.908 57.188 56.400 -0.199 0.000 0.806 180 E CB -0.073 29.509 29.700 -0.196 0.000 0.750 180 E HN 0.090 nan 8.360 nan 0.000 0.458 181 V N 0.814 120.522 119.914 -0.343 0.000 2.343 181 V HA -0.234 3.924 4.120 0.063 0.000 0.247 181 V C 2.385 178.424 176.094 -0.091 0.000 1.051 181 V CA 2.038 64.192 62.300 -0.243 0.000 1.036 181 V CB -0.612 31.099 31.823 -0.187 0.000 0.654 181 V HN 0.233 nan 8.190 nan 0.000 0.451 182 K N 0.845 121.188 120.400 -0.095 0.000 2.057 182 K HA -0.179 4.178 4.320 0.063 0.000 0.207 182 K C 2.277 178.842 176.600 -0.059 0.000 1.049 182 K CA 1.631 57.882 56.287 -0.061 0.000 0.931 182 K CB -0.475 31.988 32.500 -0.062 0.000 0.714 182 K HN 0.315 nan 8.250 nan 0.000 0.440 183 R N -0.205 120.249 120.500 -0.076 0.000 2.073 183 R HA -0.104 4.273 4.340 0.063 0.000 0.234 183 R C 2.043 178.299 176.300 -0.073 0.000 1.134 183 R CA 1.612 57.670 56.100 -0.069 0.000 0.952 183 R CB -0.503 29.753 30.300 -0.072 0.000 0.850 183 R HN 0.280 nan 8.270 nan 0.000 0.433 184 A N 1.176 123.954 122.820 -0.070 0.000 1.933 184 A HA -0.160 4.198 4.320 0.063 0.000 0.218 184 A C 2.058 179.588 177.584 -0.090 0.000 1.175 184 A CA 1.170 53.134 52.037 -0.122 0.000 0.628 184 A CB -0.565 18.358 19.000 -0.129 0.000 0.814 184 A HN 0.393 nan 8.150 nan 0.000 0.444 185 L N 0.168 121.366 121.223 -0.041 0.000 2.017 185 L HA -0.170 4.208 4.340 0.063 0.000 0.208 185 L C 1.477 178.326 176.870 -0.034 0.000 1.073 185 L CA 2.521 57.345 54.840 -0.025 0.000 0.745 185 L CB -0.642 41.411 42.059 -0.010 0.000 0.894 185 L HN 0.322 nan 8.230 nan 0.000 0.432 186 D N -0.262 120.115 120.400 -0.039 0.000 2.219 186 D HA -0.054 4.624 4.640 0.063 0.000 0.205 186 D C 1.938 178.211 176.300 -0.045 0.000 0.970 186 D CA 1.273 55.252 54.000 -0.035 0.000 0.851 186 D CB -0.015 40.765 40.800 -0.033 0.000 0.943 186 D HN 0.513 nan 8.370 nan 0.000 0.488 187 A N 0.001 122.782 122.820 -0.064 0.000 2.275 187 A HA 0.162 4.520 4.320 0.063 0.000 0.212 187 A C 1.006 178.543 177.584 -0.079 0.000 1.201 187 A CA -0.205 51.787 52.037 -0.075 0.000 0.843 187 A CB -0.167 18.774 19.000 -0.099 0.000 0.873 187 A HN 0.118 nan 8.150 nan 0.000 0.492 188 L N 1.871 123.052 121.223 -0.070 0.000 2.461 188 L HA 0.194 4.572 4.340 0.063 0.000 0.272 188 L C -1.587 175.257 176.870 -0.044 0.000 1.197 188 L CA -1.388 53.414 54.840 -0.063 0.000 0.836 188 L CB 0.400 42.432 42.059 -0.045 0.000 1.105 188 L HN 0.251 nan 8.230 nan 0.000 0.477 189 P HA 0.325 nan 4.420 nan 0.000 0.278 189 P C -2.711 174.578 177.300 -0.018 0.000 1.266 189 P CA -1.677 61.405 63.100 -0.029 0.000 0.807 189 P CB 0.120 31.801 31.700 -0.031 0.000 1.094 190 P HA 0.114 nan 4.420 nan 0.000 0.271 190 P C -0.183 177.116 177.300 -0.001 0.000 1.218 190 P CA 0.049 63.146 63.100 -0.005 0.000 0.780 190 P CB 0.690 32.388 31.700 -0.004 0.000 0.901 191 K N 1.609 122.012 120.400 0.005 0.000 2.414 191 K HA 0.047 4.404 4.320 0.063 0.000 0.272 191 K C 0.437 177.042 176.600 0.009 0.000 0.993 191 K CA 0.153 56.447 56.287 0.010 0.000 0.964 191 K CB 0.268 32.778 32.500 0.017 0.000 0.925 191 K HN 0.440 nan 8.250 nan 0.000 0.487 192 E N 3.453 123.659 120.200 0.010 0.000 2.166 192 E HA 0.043 4.431 4.350 0.063 0.000 0.279 192 E C -0.205 176.402 176.600 0.011 0.000 1.095 192 E CA 0.120 56.525 56.400 0.008 0.000 0.888 192 E CB 0.718 30.423 29.700 0.008 0.000 1.041 192 E HN 0.274 nan 8.360 nan 0.000 0.414 193 R N 0.000 120.506 120.500 0.010 0.000 2.786 193 R HA 0.000 4.378 4.340 0.063 0.000 0.208 193 R CA 0.000 56.107 56.100 0.011 0.000 0.921 193 R CB 0.000 30.307 30.300 0.012 0.000 0.687 193 R HN 0.000 nan 8.270 nan 0.000 0.535