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 1e3s_1_B DATA FIRST_RESID 7 DATA SEQUENCE SVKGLVAVIT GGASGLGLST AKRLVGQGAT AVLLDVPNSE GETEAKKLGG DATA SEQUENCE NCIFAPANVT SEKEVQAALT LAKEKFGRID VAVNCAGIAV AIKTYHEKKN DATA SEQUENCE QVHTLEDFQR VINVNLIGTF NVIRLVAGVM GQNEPDQGGQ RGVIINTASV DATA SEQUENCE AAFEGQVGQA AYSASKGGIV GMTLPIARDL APIGIRVVTI APGLFATPXX DATA SEQUENCE XXXXXXXXXX XXSQVPFPSR LGDPAEYAHL VQMVIENPFL NGEVIRLDGA DATA SEQUENCE IRMQP 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.585 174.600 -0.024 0.000 1.055 7 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 7 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 8 V N 1.583 121.480 119.914 -0.028 0.000 3.427 8 V HA 0.530 4.650 4.120 -0.000 0.000 0.305 8 V C 0.610 176.684 176.094 -0.034 0.000 1.412 8 V CA -0.167 62.113 62.300 -0.033 0.000 1.086 8 V CB -0.423 31.377 31.823 -0.038 0.000 0.964 8 V HN 0.732 nan 8.190 nan 0.000 0.439 9 K N 1.713 122.097 120.400 -0.027 0.000 2.472 9 K HA 0.359 4.679 4.320 -0.000 0.000 0.280 9 K C 1.419 178.000 176.600 -0.030 0.000 1.028 9 K CA 1.269 57.540 56.287 -0.027 0.000 1.045 9 K CB 0.017 32.506 32.500 -0.018 0.000 0.902 9 K HN 0.782 nan 8.250 nan 0.000 0.478 10 G N 3.216 111.992 108.800 -0.041 0.000 2.184 10 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.264 10 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.264 10 G C 0.160 175.028 174.900 -0.053 0.000 0.975 10 G CA 0.212 45.286 45.100 -0.043 0.000 0.642 10 G HN 0.514 nan 8.290 nan 0.000 0.536 11 L N 0.547 121.736 121.223 -0.056 0.000 2.436 11 L HA 0.507 4.847 4.340 -0.000 0.000 0.265 11 L C 0.699 177.514 176.870 -0.091 0.000 1.168 11 L CA -0.671 54.135 54.840 -0.057 0.000 0.815 11 L CB 1.299 43.330 42.059 -0.046 0.000 1.109 11 L HN -0.045 nan 8.230 nan 0.000 0.462 12 V N 1.964 121.830 119.914 -0.079 0.000 2.370 12 V HA 0.617 4.737 4.120 -0.000 0.000 0.283 12 V C 0.174 176.226 176.094 -0.068 0.000 1.023 12 V CA -0.477 61.755 62.300 -0.114 0.000 0.857 12 V CB 1.314 33.103 31.823 -0.058 0.000 0.985 12 V HN 0.851 nan 8.190 nan 0.000 0.443 13 A N 4.756 127.528 122.820 -0.080 0.000 2.355 13 A HA 0.856 5.176 4.320 -0.000 0.000 0.317 13 A C -0.866 176.712 177.584 -0.011 0.000 1.094 13 A CA -0.568 51.447 52.037 -0.037 0.000 0.764 13 A CB 1.759 20.736 19.000 -0.038 0.000 1.230 13 A HN 0.608 nan 8.150 nan 0.000 0.448 14 V N 3.544 123.462 119.914 0.007 0.000 2.370 14 V HA 0.374 4.494 4.120 -0.000 0.000 0.279 14 V C -0.359 175.748 176.094 0.022 0.000 1.029 14 V CA -0.058 62.257 62.300 0.023 0.000 0.870 14 V CB 1.047 32.883 31.823 0.021 0.000 0.984 14 V HN 0.700 nan 8.190 nan 0.000 0.451 15 I N 4.889 125.480 120.570 0.035 0.000 2.405 15 I HA 0.270 4.440 4.170 -0.000 0.000 0.280 15 I C 0.712 176.856 176.117 0.044 0.000 1.027 15 I CA -0.309 61.016 61.300 0.040 0.000 1.161 15 I CB 1.832 39.860 38.000 0.046 0.000 1.300 15 I HN 0.704 nan 8.210 nan 0.000 0.463 16 T N 1.770 116.344 114.554 0.033 0.000 2.918 16 T HA 0.378 4.727 4.350 -0.000 0.000 0.302 16 T C 1.235 175.953 174.700 0.030 0.000 1.045 16 T CA 0.363 62.481 62.100 0.031 0.000 1.114 16 T CB 1.430 70.309 68.868 0.018 0.000 0.965 16 T HN 1.016 nan 8.240 nan 0.000 0.540 17 G N 1.576 110.399 108.800 0.038 0.000 2.179 17 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.257 17 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.257 17 G C 0.967 175.883 174.900 0.028 0.000 1.010 17 G CA 0.290 45.406 45.100 0.027 0.000 0.736 17 G HN 1.513 nan 8.290 nan 0.000 0.513 18 G N -0.337 108.496 108.800 0.055 0.000 2.708 18 G HA2 0.327 4.287 3.960 -0.000 0.000 0.210 18 G HA3 0.327 4.287 3.960 -0.000 0.000 0.210 18 G C 1.562 176.485 174.900 0.039 0.000 1.141 18 G CA 1.576 46.708 45.100 0.053 0.000 0.788 18 G HN 1.490 nan 8.290 nan 0.000 0.531 19 A N -0.772 122.065 122.820 0.028 0.000 2.169 19 A HA 0.525 4.845 4.320 -0.000 0.000 0.212 19 A C 1.240 178.805 177.584 -0.032 0.000 1.153 19 A CA 1.031 53.051 52.037 -0.028 0.000 0.756 19 A CB 0.103 19.066 19.000 -0.062 0.000 0.813 19 A HN 0.387 nan 8.150 nan 0.000 0.471 20 S N -3.979 111.710 115.700 -0.018 0.000 2.625 20 S HA 0.544 5.014 4.470 -0.000 0.000 0.271 20 S C 0.769 175.351 174.600 -0.029 0.000 1.161 20 S CA 0.374 58.560 58.200 -0.023 0.000 0.820 20 S CB 0.693 63.880 63.200 -0.023 0.000 1.137 20 S HN 1.778 nan 8.310 nan 0.000 0.470 21 G N 2.181 110.963 108.800 -0.029 0.000 2.684 21 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.342 21 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.342 21 G C 0.986 175.843 174.900 -0.072 0.000 1.316 21 G CA 0.969 46.044 45.100 -0.042 0.000 0.994 21 G HN 0.959 nan 8.290 nan 0.000 0.541 22 L N 1.152 122.271 121.223 -0.173 0.000 2.046 22 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 22 L C 3.313 180.095 176.870 -0.148 0.000 1.077 22 L CA 1.841 56.499 54.840 -0.303 0.000 0.747 22 L CB -1.086 40.500 42.059 -0.788 0.000 0.896 22 L HN 0.678 nan 8.230 nan 0.000 0.432 23 G N 0.192 108.929 108.800 -0.104 0.000 2.402 23 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 23 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 23 G C 1.591 176.502 174.900 0.019 0.000 1.162 23 G CA 0.584 45.679 45.100 -0.009 0.000 0.777 23 G HN 0.214 nan 8.290 nan 0.000 0.539 24 L N 1.014 122.239 121.223 0.003 0.000 2.046 24 L HA 0.048 4.388 4.340 -0.000 0.000 0.208 24 L C 2.821 179.709 176.870 0.029 0.000 1.077 24 L CA 2.478 57.326 54.840 0.014 0.000 0.747 24 L CB -0.767 41.292 42.059 0.001 0.000 0.896 24 L HN 0.211 nan 8.230 nan 0.000 0.432 25 S N -1.685 114.036 115.700 0.036 0.000 2.399 25 S HA -0.185 4.285 4.470 -0.000 0.000 0.231 25 S C 1.870 176.519 174.600 0.083 0.000 1.022 25 S CA 1.735 59.971 58.200 0.061 0.000 0.983 25 S CB -0.428 62.820 63.200 0.079 0.000 0.803 25 S HN 0.680 nan 8.310 nan 0.000 0.480 26 T N 1.898 116.514 114.554 0.103 0.000 2.777 26 T HA 0.033 4.383 4.350 -0.000 0.000 0.266 26 T C 2.083 176.818 174.700 0.058 0.000 1.040 26 T CA 1.280 63.444 62.100 0.107 0.000 1.141 26 T CB -0.670 68.290 68.868 0.155 0.000 0.868 26 T HN 0.520 nan 8.240 nan 0.000 0.444 27 A N 1.842 124.691 122.820 0.047 0.000 1.877 27 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 27 A C 2.254 179.852 177.584 0.022 0.000 1.186 27 A CA 1.673 53.727 52.037 0.029 0.000 0.620 27 A CB -0.484 18.534 19.000 0.031 0.000 0.822 27 A HN 0.453 nan 8.150 nan 0.000 0.443 28 K N -0.836 119.581 120.400 0.028 0.000 2.020 28 K HA -0.212 4.108 4.320 -0.000 0.000 0.212 28 K C 2.430 179.045 176.600 0.024 0.000 1.050 28 K CA 1.805 58.106 56.287 0.024 0.000 0.929 28 K CB -0.238 32.279 32.500 0.028 0.000 0.714 28 K HN 0.466 nan 8.250 nan 0.000 0.443 29 R N 1.166 121.686 120.500 0.034 0.000 2.080 29 R HA -0.134 4.206 4.340 -0.000 0.000 0.236 29 R C 2.316 178.625 176.300 0.015 0.000 1.137 29 R CA 1.448 57.567 56.100 0.033 0.000 0.943 29 R CB -0.297 30.033 30.300 0.050 0.000 0.846 29 R HN 0.142 nan 8.270 nan 0.000 0.431 30 L N 0.140 121.366 121.223 0.005 0.000 2.046 30 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 30 L C 2.477 179.333 176.870 -0.023 0.000 1.077 30 L CA 0.938 55.769 54.840 -0.014 0.000 0.747 30 L CB -0.445 41.602 42.059 -0.021 0.000 0.896 30 L HN 0.104 nan 8.230 nan 0.000 0.432 31 V N 0.441 120.343 119.914 -0.019 0.000 2.407 31 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 31 V C 2.576 178.662 176.094 -0.014 0.000 1.055 31 V CA 1.931 64.215 62.300 -0.026 0.000 1.049 31 V CB -1.138 30.674 31.823 -0.018 0.000 0.662 31 V HN 0.577 nan 8.190 nan 0.000 0.455 32 G N -1.158 107.640 108.800 -0.003 0.000 2.509 32 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.218 32 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.218 32 G C 1.304 176.204 174.900 0.000 0.000 1.124 32 G CA 0.199 45.300 45.100 0.003 0.000 0.776 32 G HN 0.491 nan 8.290 nan 0.000 0.547 33 Q N -0.179 119.618 119.800 -0.005 0.000 2.246 33 Q HA 0.211 4.551 4.340 -0.000 0.000 0.202 33 Q C 1.499 177.489 176.000 -0.016 0.000 0.883 33 Q CA 0.517 56.316 55.803 -0.008 0.000 0.952 33 Q CB 0.749 29.482 28.738 -0.009 0.000 1.078 33 Q HN 0.518 nan 8.270 nan 0.000 0.493 34 G N 0.396 109.183 108.800 -0.022 0.000 2.144 34 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 34 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 34 G C 0.298 175.169 174.900 -0.049 0.000 0.988 34 G CA 0.089 45.172 45.100 -0.029 0.000 0.659 34 G HN 0.558 nan 8.290 nan 0.000 0.522 35 A N -0.265 122.519 122.820 -0.061 0.000 2.242 35 A HA 0.946 5.265 4.320 -0.000 0.000 0.304 35 A C 0.712 178.208 177.584 -0.148 0.000 1.100 35 A CA 0.700 52.681 52.037 -0.094 0.000 0.860 35 A CB 0.695 19.647 19.000 -0.080 0.000 1.168 35 A HN 1.659 nan 8.150 nan 0.000 0.503 36 T N -1.815 112.592 114.554 -0.244 0.000 2.859 36 T HA 0.741 5.091 4.350 -0.000 0.000 0.281 36 T C -0.412 174.081 174.700 -0.345 0.000 1.005 36 T CA 0.005 61.848 62.100 -0.429 0.000 1.025 36 T CB 1.501 69.816 68.868 -0.923 0.000 0.977 36 T HN 1.652 nan 8.240 nan 0.000 0.458 37 A N 2.192 124.858 122.820 -0.257 0.000 2.393 37 A HA 0.727 5.047 4.320 -0.000 0.000 0.306 37 A C -0.789 176.804 177.584 0.016 0.000 1.050 37 A CA -0.846 51.134 52.037 -0.096 0.000 0.724 37 A CB 1.743 20.722 19.000 -0.035 0.000 1.248 37 A HN 0.848 nan 8.150 nan 0.000 0.424 38 V N 3.425 123.381 119.914 0.070 0.000 2.357 38 V HA 0.311 4.431 4.120 -0.000 0.000 0.284 38 V C -0.273 175.888 176.094 0.112 0.000 1.018 38 V CA -0.277 62.106 62.300 0.139 0.000 0.841 38 V CB 1.177 33.089 31.823 0.148 0.000 0.991 38 V HN 0.729 nan 8.190 nan 0.000 0.437 39 L N 6.163 127.482 121.223 0.159 0.000 2.283 39 L HA 0.465 4.805 4.340 -0.000 0.000 0.287 39 L C -0.220 176.774 176.870 0.206 0.000 1.073 39 L CA -0.071 54.884 54.840 0.192 0.000 0.822 39 L CB 0.731 42.936 42.059 0.244 0.000 1.186 39 L HN 0.504 nan 8.230 nan 0.000 0.436 40 L N 4.584 125.878 121.223 0.118 0.000 2.262 40 L HA 0.504 4.844 4.340 -0.000 0.000 0.288 40 L C -0.752 176.186 176.870 0.113 0.000 1.035 40 L CA 0.189 55.063 54.840 0.057 0.000 0.820 40 L CB 0.732 42.797 42.059 0.011 0.000 1.204 40 L HN 0.643 nan 8.230 nan 0.000 0.424 41 D N 2.438 122.952 120.400 0.190 0.000 2.643 41 D HA 0.264 4.904 4.640 -0.000 0.000 0.283 41 D C -1.014 175.425 176.300 0.232 0.000 1.242 41 D CA -0.253 53.881 54.000 0.224 0.000 0.863 41 D CB 2.582 43.541 40.800 0.265 0.000 1.382 41 D HN 0.302 nan 8.370 nan 0.000 0.444 42 V N -0.491 119.527 119.914 0.175 0.000 3.051 42 V HA 0.308 4.428 4.120 -0.000 0.000 0.306 42 V C -1.792 174.445 176.094 0.238 0.000 1.083 42 V CA -0.782 61.604 62.300 0.143 0.000 1.104 42 V CB 0.738 32.611 31.823 0.082 0.000 1.027 42 V HN 0.478 nan 8.190 nan 0.000 0.483 43 P HA -0.056 nan 4.420 nan 0.000 0.216 43 P C 0.922 178.317 177.300 0.157 0.000 1.150 43 P CA 1.445 64.673 63.100 0.213 0.000 0.837 43 P CB -0.051 31.715 31.700 0.110 0.000 0.786 44 N N -0.992 117.764 118.700 0.093 0.000 2.521 44 N HA -0.027 4.713 4.740 -0.000 0.000 0.188 44 N C 0.708 176.231 175.510 0.022 0.000 1.146 44 N CA 0.274 53.353 53.050 0.048 0.000 0.893 44 N CB -0.567 37.941 38.487 0.034 0.000 0.975 44 N HN 0.264 nan 8.380 nan 0.000 0.451 45 S N -0.161 115.553 115.700 0.023 0.000 2.625 45 S HA 0.211 4.681 4.470 -0.000 0.000 0.262 45 S C 0.669 175.189 174.600 -0.135 0.000 1.223 45 S CA -0.502 57.675 58.200 -0.037 0.000 0.993 45 S CB 0.776 63.967 63.200 -0.016 0.000 1.051 45 S HN 0.130 nan 8.310 nan 0.000 0.562 46 E N -0.154 119.944 120.200 -0.170 0.000 2.437 46 E HA 0.208 4.558 4.350 -0.000 0.000 0.195 46 E C 1.662 178.043 176.600 -0.365 0.000 1.029 46 E CA -0.009 56.264 56.400 -0.213 0.000 0.948 46 E CB -0.415 29.209 29.700 -0.127 0.000 1.082 46 E HN 0.821 nan 8.360 nan 0.000 0.456 47 G N 1.985 110.394 108.800 -0.652 0.000 2.529 47 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.219 47 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.219 47 G C 1.482 175.854 174.900 -0.880 0.000 1.177 47 G CA 1.280 45.780 45.100 -1.000 0.000 0.773 47 G HN 0.310 nan 8.290 nan 0.000 0.573 48 E N 0.158 119.770 120.200 -0.979 0.000 2.058 48 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 48 E C 2.616 179.123 176.600 -0.155 0.000 0.997 48 E CA 2.326 58.532 56.400 -0.323 0.000 0.801 48 E CB -0.572 29.065 29.700 -0.105 0.000 0.746 48 E HN 0.441 nan 8.360 nan 0.000 0.450 49 T N -1.375 113.082 114.554 -0.161 0.000 2.985 49 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 49 T C 1.532 176.188 174.700 -0.073 0.000 1.076 49 T CA 0.917 62.966 62.100 -0.086 0.000 1.135 49 T CB -0.229 68.600 68.868 -0.066 0.000 0.890 49 T HN 0.073 nan 8.240 nan 0.000 0.480 50 E N 1.492 121.631 120.200 -0.102 0.000 2.072 50 E HA 0.046 4.396 4.350 -0.000 0.000 0.191 50 E C 2.571 179.155 176.600 -0.027 0.000 0.985 50 E CA 1.299 57.662 56.400 -0.061 0.000 0.801 50 E CB -0.749 28.908 29.700 -0.071 0.000 0.750 50 E HN 0.718 nan 8.360 nan 0.000 0.452 51 A N 1.530 124.338 122.820 -0.020 0.000 1.969 51 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 51 A C 2.143 179.751 177.584 0.041 0.000 1.169 51 A CA 1.670 53.731 52.037 0.041 0.000 0.635 51 A CB -0.345 18.718 19.000 0.105 0.000 0.810 51 A HN 0.144 nan 8.150 nan 0.000 0.445 52 K N 0.057 120.469 120.400 0.021 0.000 2.025 52 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 52 K C 1.907 178.516 176.600 0.015 0.000 1.049 52 K CA 1.581 57.881 56.287 0.022 0.000 0.933 52 K CB -0.192 32.315 32.500 0.011 0.000 0.714 52 K HN 0.404 nan 8.250 nan 0.000 0.438 53 K N 0.475 120.878 120.400 0.004 0.000 2.152 53 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 53 K C 1.914 178.521 176.600 0.011 0.000 1.048 53 K CA 1.147 57.437 56.287 0.004 0.000 0.933 53 K CB -0.030 32.468 32.500 -0.004 0.000 0.721 53 K HN 0.190 nan 8.250 nan 0.000 0.447 54 L N -0.380 120.853 121.223 0.017 0.000 2.492 54 L HA 0.055 4.395 4.340 -0.000 0.000 0.223 54 L C 0.926 177.811 176.870 0.026 0.000 1.132 54 L CA 0.128 54.980 54.840 0.020 0.000 0.850 54 L CB 0.008 42.080 42.059 0.022 0.000 0.966 54 L HN 0.399 nan 8.230 nan 0.000 0.454 55 G N -1.052 107.767 108.800 0.033 0.000 2.526 55 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.250 55 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.250 55 G C 0.541 175.476 174.900 0.059 0.000 1.289 55 G CA -0.468 44.655 45.100 0.038 0.000 0.947 55 G HN 0.106 nan 8.290 nan 0.000 0.517 56 G N -0.583 108.255 108.800 0.063 0.000 2.509 56 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.218 56 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.218 56 G C 1.038 176.023 174.900 0.141 0.000 1.124 56 G CA 1.393 46.548 45.100 0.092 0.000 0.776 56 G HN 0.640 nan 8.290 nan 0.000 0.547 57 N N -0.418 118.338 118.700 0.093 0.000 2.322 57 N HA 0.118 4.858 4.740 -0.000 0.000 0.216 57 N C -0.808 174.717 175.510 0.025 0.000 1.144 57 N CA -0.034 53.048 53.050 0.054 0.000 0.830 57 N CB 0.390 38.855 38.487 -0.035 0.000 1.034 57 N HN 0.164 nan 8.380 nan 0.000 0.484 58 C N 1.432 120.798 119.300 0.111 0.000 2.505 58 C HA 0.631 5.091 4.460 -0.000 0.000 0.342 58 C C -0.370 174.727 174.990 0.178 0.000 1.121 58 C CA -1.006 58.080 59.018 0.114 0.000 1.306 58 C CB -0.799 26.980 27.740 0.066 0.000 1.897 58 C HN 0.363 nan 8.230 nan 0.000 0.446 59 I N 2.078 122.791 120.570 0.237 0.000 2.910 59 I HA 0.784 4.953 4.170 -0.000 0.000 0.310 59 I C -1.155 175.109 176.117 0.245 0.000 1.043 59 I CA -0.715 60.715 61.300 0.216 0.000 1.053 59 I CB 1.788 39.900 38.000 0.186 0.000 1.242 59 I HN 0.526 nan 8.210 nan 0.000 0.452 60 F N 3.409 123.391 119.950 0.054 0.000 2.443 60 F HA 0.800 5.327 4.527 -0.000 0.000 0.335 60 F C -0.486 175.331 175.800 0.028 0.000 1.104 60 F CA -1.115 56.907 58.000 0.037 0.000 1.013 60 F CB 1.579 40.594 39.000 0.025 0.000 1.136 60 F HN 0.669 nan 8.300 nan 0.000 0.470 61 A N 8.064 130.556 122.820 -0.547 0.000 2.409 61 A HA 0.577 4.897 4.320 -0.000 0.000 0.300 61 A C -2.899 174.186 177.584 -0.831 0.000 1.273 61 A CA -1.649 50.041 52.037 -0.578 0.000 0.774 61 A CB 0.154 19.015 19.000 -0.231 0.000 1.144 61 A HN 0.482 nan 8.150 nan 0.000 0.472 62 P HA 0.423 nan 4.420 nan 0.000 0.271 62 P C -0.349 176.804 177.300 -0.246 0.000 1.226 62 P CA 0.395 63.138 63.100 -0.595 0.000 0.765 62 P CB 1.278 32.765 31.700 -0.354 0.000 0.835 63 A N 3.224 125.967 122.820 -0.128 0.000 2.594 63 A HA 0.401 4.721 4.320 -0.000 0.000 0.296 63 A C -1.167 176.406 177.584 -0.018 0.000 1.056 63 A CA -0.717 51.281 52.037 -0.065 0.000 0.693 63 A CB 1.100 20.055 19.000 -0.075 0.000 1.278 63 A HN 0.515 nan 8.150 nan 0.000 0.408 64 N N 1.388 120.084 118.700 -0.008 0.000 2.426 64 N HA 0.278 5.018 4.740 -0.000 0.000 0.275 64 N C 1.326 176.837 175.510 0.001 0.000 1.019 64 N CA 0.344 53.398 53.050 0.006 0.000 0.941 64 N CB 1.828 40.320 38.487 0.008 0.000 1.123 64 N HN 1.025 nan 8.380 nan 0.000 0.486 65 V N 1.645 121.562 119.914 0.006 0.000 2.867 65 V HA -0.139 3.981 4.120 -0.000 0.000 0.260 65 V C 1.935 178.033 176.094 0.007 0.000 1.099 65 V CA 2.073 64.375 62.300 0.003 0.000 1.122 65 V CB -1.511 30.315 31.823 0.005 0.000 0.708 65 V HN 0.787 nan 8.190 nan 0.000 0.490 66 T N -2.337 112.224 114.554 0.011 0.000 3.085 66 T HA 0.051 4.401 4.350 -0.000 0.000 0.263 66 T C 1.109 175.817 174.700 0.013 0.000 1.127 66 T CA 0.855 62.965 62.100 0.015 0.000 1.103 66 T CB -0.279 68.598 68.868 0.016 0.000 0.921 66 T HN 0.597 nan 8.240 nan 0.000 0.510 67 S N 0.890 116.593 115.700 0.006 0.000 2.452 67 S HA 0.243 4.713 4.470 -0.000 0.000 0.284 67 S C 1.063 175.661 174.600 -0.003 0.000 1.171 67 S CA -0.663 57.539 58.200 0.002 0.000 1.064 67 S CB 1.330 64.529 63.200 -0.003 0.000 0.967 67 S HN 0.527 nan 8.310 nan 0.000 0.484 68 E N 4.492 124.692 120.200 -0.000 0.000 2.051 68 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 68 E C 1.499 178.091 176.600 -0.013 0.000 0.991 68 E CA 1.394 57.791 56.400 -0.006 0.000 0.799 68 E CB -0.036 29.665 29.700 0.000 0.000 0.748 68 E HN 0.774 nan 8.360 nan 0.000 0.449 69 K N 0.279 120.672 120.400 -0.012 0.000 2.057 69 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 69 K C 2.207 178.793 176.600 -0.024 0.000 1.049 69 K CA 1.725 58.002 56.287 -0.016 0.000 0.931 69 K CB -0.057 32.435 32.500 -0.013 0.000 0.714 69 K HN 0.207 nan 8.250 nan 0.000 0.440 70 E N 0.383 120.569 120.200 -0.024 0.000 2.106 70 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 70 E C 2.051 178.626 176.600 -0.041 0.000 0.984 70 E CA 1.028 57.407 56.400 -0.035 0.000 0.806 70 E CB 0.040 29.721 29.700 -0.032 0.000 0.750 70 E HN 0.026 nan 8.360 nan 0.000 0.458 71 V N 1.186 121.080 119.914 -0.033 0.000 2.307 71 V HA -0.277 3.843 4.120 -0.000 0.000 0.245 71 V C 2.440 178.511 176.094 -0.038 0.000 1.045 71 V CA 1.957 64.235 62.300 -0.036 0.000 1.024 71 V CB -0.460 31.343 31.823 -0.033 0.000 0.651 71 V HN 0.193 nan 8.190 nan 0.000 0.449 72 Q N 0.590 120.369 119.800 -0.034 0.000 2.096 72 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 72 Q C 2.128 178.107 176.000 -0.036 0.000 0.982 72 Q CA 2.340 58.123 55.803 -0.033 0.000 0.850 72 Q CB -0.598 28.123 28.738 -0.028 0.000 0.901 72 Q HN 0.610 nan 8.270 nan 0.000 0.422 73 A N -0.076 122.720 122.820 -0.039 0.000 1.972 73 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 73 A C 2.227 179.778 177.584 -0.055 0.000 1.169 73 A CA 1.668 53.678 52.037 -0.045 0.000 0.635 73 A CB -0.988 17.983 19.000 -0.048 0.000 0.810 73 A HN 0.517 nan 8.150 nan 0.000 0.446 74 A N -0.198 122.586 122.820 -0.060 0.000 1.930 74 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 74 A C 2.117 179.676 177.584 -0.041 0.000 1.175 74 A CA 1.336 53.333 52.037 -0.067 0.000 0.627 74 A CB -0.511 18.444 19.000 -0.076 0.000 0.815 74 A HN 0.465 nan 8.150 nan 0.000 0.443 75 L N -0.842 120.361 121.223 -0.032 0.000 2.093 75 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 75 L C 2.698 179.557 176.870 -0.018 0.000 1.085 75 L CA 1.616 56.445 54.840 -0.018 0.000 0.755 75 L CB -0.957 41.088 42.059 -0.022 0.000 0.904 75 L HN 0.306 nan 8.230 nan 0.000 0.435 76 T N 0.437 114.974 114.554 -0.028 0.000 2.746 76 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 76 T C 1.852 176.528 174.700 -0.039 0.000 1.039 76 T CA 1.256 63.338 62.100 -0.030 0.000 1.142 76 T CB -0.217 68.632 68.868 -0.033 0.000 0.866 76 T HN 0.119 nan 8.240 nan 0.000 0.444 77 L N 1.506 122.700 121.223 -0.049 0.000 2.046 77 L HA 0.063 4.403 4.340 -0.000 0.000 0.208 77 L C 2.591 179.418 176.870 -0.072 0.000 1.077 77 L CA 1.886 56.685 54.840 -0.068 0.000 0.747 77 L CB -1.054 40.960 42.059 -0.075 0.000 0.896 77 L HN 0.216 nan 8.230 nan 0.000 0.432 78 A N -0.479 122.331 122.820 -0.017 0.000 1.902 78 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 78 A C 2.473 180.090 177.584 0.054 0.000 1.181 78 A CA 2.066 54.139 52.037 0.061 0.000 0.623 78 A CB -0.666 18.397 19.000 0.106 0.000 0.818 78 A HN 0.535 nan 8.150 nan 0.000 0.443 79 K N -0.725 119.688 120.400 0.022 0.000 2.057 79 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 79 K C 1.813 178.401 176.600 -0.020 0.000 1.050 79 K CA 1.638 57.937 56.287 0.020 0.000 0.935 79 K CB -0.116 32.387 32.500 0.006 0.000 0.715 79 K HN 0.298 nan 8.250 nan 0.000 0.439 80 E N 0.919 121.083 120.200 -0.060 0.000 2.072 80 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 80 E C 1.870 178.384 176.600 -0.143 0.000 0.985 80 E CA 1.015 57.366 56.400 -0.083 0.000 0.801 80 E CB 0.053 29.705 29.700 -0.081 0.000 0.750 80 E HN 0.136 nan 8.360 nan 0.000 0.452 81 K N -0.688 119.557 120.400 -0.260 0.000 2.031 81 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 81 K C 1.317 177.586 176.600 -0.551 0.000 1.049 81 K CA 0.935 56.911 56.287 -0.519 0.000 0.939 81 K CB -0.084 31.875 32.500 -0.901 0.000 0.717 81 K HN 0.171 nan 8.250 nan 0.000 0.438 82 F N -1.020 118.927 119.950 -0.004 0.000 2.678 82 F HA 0.240 4.767 4.527 -0.000 0.000 0.305 82 F C 1.460 177.257 175.800 -0.004 0.000 1.090 82 F CA 0.368 58.366 58.000 -0.002 0.000 1.272 82 F CB 0.618 39.617 39.000 -0.001 0.000 1.060 82 F HN 0.258 nan 8.300 nan 0.000 0.576 83 G N 1.213 110.077 108.800 0.108 0.000 2.320 83 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.242 83 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.242 83 G C 0.522 175.458 174.900 0.060 0.000 1.033 83 G CA 0.261 45.403 45.100 0.069 0.000 0.620 83 G HN 0.561 nan 8.290 nan 0.000 0.517 84 R N -1.300 119.250 120.500 0.083 0.000 2.780 84 R HA 0.722 5.062 4.340 -0.000 0.000 0.280 84 R C -1.710 174.627 176.300 0.061 0.000 1.016 84 R CA -1.100 55.032 56.100 0.054 0.000 0.854 84 R CB 0.497 30.819 30.300 0.037 0.000 1.293 84 R HN 0.371 nan 8.270 nan 0.000 0.483 85 I N 1.023 121.613 120.570 0.033 0.000 2.466 85 I HA 0.279 4.449 4.170 -0.000 0.000 0.289 85 I C -0.323 175.797 176.117 0.005 0.000 1.026 85 I CA -0.697 60.617 61.300 0.024 0.000 1.078 85 I CB 2.201 40.212 38.000 0.018 0.000 1.249 85 I HN 0.683 nan 8.210 nan 0.000 0.429 86 D N 4.012 124.410 120.400 -0.004 0.000 2.394 86 D HA 0.166 4.806 4.640 -0.000 0.000 0.226 86 D C 0.147 176.437 176.300 -0.016 0.000 0.990 86 D CA 1.091 55.084 54.000 -0.012 0.000 0.902 86 D CB 1.385 42.174 40.800 -0.018 0.000 1.038 86 D HN 0.139 nan 8.370 nan 0.000 0.499 87 V N 0.679 120.582 119.914 -0.018 0.000 2.789 87 V HA 0.681 4.801 4.120 -0.000 0.000 0.311 87 V C -0.901 175.184 176.094 -0.014 0.000 1.073 87 V CA -0.952 61.336 62.300 -0.020 0.000 0.921 87 V CB 2.111 33.919 31.823 -0.026 0.000 1.009 87 V HN 0.121 nan 8.190 nan 0.000 0.426 88 A N 3.756 126.568 122.820 -0.014 0.000 2.356 88 A HA 0.904 5.224 4.320 -0.000 0.000 0.310 88 A C -1.228 176.356 177.584 -0.001 0.000 1.075 88 A CA -0.560 51.472 52.037 -0.008 0.000 0.746 88 A CB 1.850 20.840 19.000 -0.017 0.000 1.221 88 A HN 0.724 nan 8.150 nan 0.000 0.443 89 V N 3.522 123.444 119.914 0.013 0.000 2.407 89 V HA 0.303 4.423 4.120 -0.000 0.000 0.291 89 V C -0.521 175.595 176.094 0.037 0.000 1.018 89 V CA -0.965 61.354 62.300 0.033 0.000 0.842 89 V CB 1.645 33.501 31.823 0.055 0.000 0.996 89 V HN 0.859 nan 8.190 nan 0.000 0.426 90 N N 3.249 121.970 118.700 0.035 0.000 2.469 90 N HA 0.220 4.960 4.740 -0.000 0.000 0.239 90 N C 0.107 175.632 175.510 0.025 0.000 1.053 90 N CA -0.146 52.918 53.050 0.023 0.000 0.937 90 N CB 1.537 40.031 38.487 0.012 0.000 1.163 90 N HN 0.703 nan 8.380 nan 0.000 0.509 91 C N 0.496 119.802 119.300 0.009 0.000 3.392 91 C HA 0.304 4.764 4.460 -0.000 0.000 0.301 91 C C 1.358 176.330 174.990 -0.029 0.000 1.354 91 C CA -0.524 58.475 59.018 -0.031 0.000 1.732 91 C CB -0.759 26.940 27.740 -0.068 0.000 2.269 91 C HN 0.717 nan 8.230 nan 0.000 0.673 92 A N 1.178 123.994 122.820 -0.007 0.000 2.520 92 A HA 0.523 4.843 4.320 -0.000 0.000 0.245 92 A C 0.537 178.121 177.584 -0.000 0.000 1.072 92 A CA 1.211 53.249 52.037 0.001 0.000 0.761 92 A CB -0.362 18.645 19.000 0.011 0.000 1.004 92 A HN 0.784 nan 8.150 nan 0.000 0.499 93 G N 0.923 109.728 108.800 0.009 0.000 2.616 93 G HA2 0.563 4.523 3.960 -0.000 0.000 0.294 93 G HA3 0.563 4.523 3.960 -0.000 0.000 0.294 93 G C -0.830 174.100 174.900 0.050 0.000 1.489 93 G CA -0.107 45.010 45.100 0.028 0.000 0.836 93 G HN 1.470 nan 8.290 nan 0.000 0.527 94 I N -1.700 118.916 120.570 0.076 0.000 3.206 94 I HA 1.009 5.179 4.170 -0.000 0.000 0.313 94 I C -0.115 176.078 176.117 0.127 0.000 1.103 94 I CA -1.580 59.762 61.300 0.071 0.000 0.985 94 I CB 2.340 40.366 38.000 0.043 0.000 1.240 94 I HN 1.042 nan 8.210 nan 0.000 0.464 95 A N 1.784 124.629 122.820 0.043 0.000 2.572 95 A HA 0.865 5.185 4.320 -0.000 0.000 0.295 95 A C -0.902 176.663 177.584 -0.032 0.000 1.072 95 A CA -0.374 51.650 52.037 -0.022 0.000 0.691 95 A CB 1.811 20.629 19.000 -0.304 0.000 1.291 95 A HN 1.458 nan 8.150 nan 0.000 0.404 96 V N -2.664 117.239 119.914 -0.019 0.000 3.102 96 V HA 0.985 5.105 4.120 -0.000 0.000 0.312 96 V C -0.203 175.881 176.094 -0.017 0.000 1.135 96 V CA -0.381 61.914 62.300 -0.008 0.000 1.022 96 V CB 1.706 33.544 31.823 0.026 0.000 1.056 96 V HN 2.196 nan 8.190 nan 0.000 0.436 97 A N 3.390 126.201 122.820 -0.016 0.000 2.763 97 A HA 0.879 5.199 4.320 -0.000 0.000 0.325 97 A C -0.774 176.813 177.584 0.005 0.000 1.209 97 A CA -0.304 51.730 52.037 -0.005 0.000 0.764 97 A CB -0.157 18.829 19.000 -0.023 0.000 1.120 97 A HN 0.919 nan 8.150 nan 0.000 0.463 98 I N 1.966 122.554 120.570 0.029 0.000 2.548 98 I HA 0.254 4.424 4.170 -0.000 0.000 0.287 98 I C -0.126 176.058 176.117 0.113 0.000 1.103 98 I CA -0.601 60.696 61.300 -0.005 0.000 1.049 98 I CB 2.318 40.171 38.000 -0.245 0.000 1.232 98 I HN 0.452 nan 8.210 nan 0.000 0.429 99 K N 3.026 123.480 120.400 0.089 0.000 2.276 99 K HA 0.204 4.524 4.320 -0.000 0.000 0.259 99 K C 0.872 177.609 176.600 0.228 0.000 1.001 99 K CA -0.245 56.106 56.287 0.106 0.000 0.927 99 K CB 0.776 33.250 32.500 -0.044 0.000 0.969 99 K HN 0.552 nan 8.250 nan 0.000 0.490 100 T N 0.437 115.117 114.554 0.210 0.000 2.746 100 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 100 T C -0.243 174.619 174.700 0.271 0.000 1.039 100 T CA 1.439 63.666 62.100 0.212 0.000 1.142 100 T CB -0.183 68.752 68.868 0.112 0.000 0.866 100 T HN 0.533 nan 8.240 nan 0.000 0.444 101 Y N 0.578 120.927 120.300 0.082 0.000 2.399 101 Y HA 0.411 4.961 4.550 0.000 0.000 0.327 101 Y C -1.230 174.722 175.900 0.086 0.000 1.111 101 Y CA -1.577 56.573 58.100 0.084 0.000 1.047 101 Y CB 1.059 39.550 38.460 0.052 0.000 1.259 101 Y HN 0.121 nan 8.280 nan 0.000 0.434 102 H N 4.781 123.533 119.070 -0.531 0.000 2.661 102 H HA 0.424 4.980 4.556 -0.000 0.000 0.290 102 H C 1.004 175.955 175.328 -0.628 0.000 1.082 102 H CA 0.535 56.333 56.048 -0.417 0.000 1.234 102 H CB 1.158 30.775 29.762 -0.242 0.000 1.387 102 H HN 1.017 nan 8.280 nan 0.000 0.476 103 E N 3.852 123.911 120.200 -0.235 0.000 2.026 103 E HA -0.316 4.033 4.350 -0.000 0.000 0.206 103 E C 2.356 178.928 176.600 -0.048 0.000 1.028 103 E CA 2.410 58.728 56.400 -0.137 0.000 0.845 103 E CB -1.158 28.565 29.700 0.039 0.000 0.772 103 E HN 0.764 nan 8.360 nan 0.000 0.462 104 K N -0.327 120.118 120.400 0.075 0.000 2.169 104 K HA -0.218 4.102 4.320 -0.000 0.000 0.213 104 K C 2.455 178.992 176.600 -0.105 0.000 1.050 104 K CA 3.869 60.161 56.287 0.009 0.000 0.935 104 K CB -1.543 nan 32.500 nan 0.000 0.722 104 K HN 1.127 nan 8.250 nan 0.000 0.468 105 K N -1.343 118.924 120.400 -0.222 0.000 2.387 105 K HA 0.458 4.778 4.320 -0.000 0.000 0.203 105 K C 1.052 177.559 176.600 -0.154 0.000 1.030 105 K CA 1.387 57.547 56.287 -0.212 0.000 1.099 105 K CB -1.491 nan 32.500 nan 0.000 0.863 105 K HN 1.861 nan 8.250 nan 0.000 0.529 106 N N 0.785 119.386 118.700 -0.164 0.000 2.714 106 N HA -0.218 4.522 4.740 -0.000 0.000 0.253 106 N C -0.036 175.435 175.510 -0.066 0.000 1.024 106 N CA 1.357 54.349 53.050 -0.097 0.000 0.726 106 N CB -2.261 nan 38.487 nan 0.000 0.908 106 N HN 0.858 nan 8.380 nan 0.000 0.542 107 Q N -0.315 119.368 119.800 -0.195 0.000 2.331 107 Q HA 0.668 5.008 4.340 -0.000 0.000 0.267 107 Q C -0.431 175.606 176.000 0.062 0.000 1.006 107 Q CA -0.618 55.158 55.803 -0.045 0.000 0.818 107 Q CB 2.017 30.705 28.738 -0.083 0.000 1.276 107 Q HN 0.749 nan 8.270 nan 0.000 0.450 108 V N 4.685 124.715 119.914 0.194 0.000 2.509 108 V HA 0.167 4.287 4.120 -0.000 0.000 0.284 108 V C -0.158 176.054 176.094 0.197 0.000 1.047 108 V CA -0.365 62.097 62.300 0.271 0.000 0.952 108 V CB 1.228 33.191 31.823 0.233 0.000 0.988 108 V HN 0.868 nan 8.190 nan 0.000 0.469 109 H N 4.402 123.537 119.070 0.108 0.000 3.140 109 H HA 0.012 4.568 4.556 0.000 0.000 0.316 109 H C 0.362 175.731 175.328 0.069 0.000 0.986 109 H CA 0.962 57.062 56.048 0.087 0.000 1.397 109 H CB 0.676 30.492 29.762 0.089 0.000 1.377 109 H HN 0.957 nan 8.280 nan 0.000 0.585 110 T N 2.167 116.842 114.554 0.202 0.000 2.899 110 T HA 0.062 4.412 4.350 -0.000 0.000 0.295 110 T C 1.647 176.513 174.700 0.277 0.000 1.033 110 T CA -0.760 61.452 62.100 0.188 0.000 1.084 110 T CB 1.035 69.965 68.868 0.102 0.000 0.979 110 T HN 0.487 nan 8.240 nan 0.000 0.532 111 L N 0.986 122.302 121.223 0.155 0.000 2.093 111 L HA 0.089 4.429 4.340 -0.000 0.000 0.208 111 L C 2.406 179.387 176.870 0.184 0.000 1.085 111 L CA 1.731 56.648 54.840 0.128 0.000 0.755 111 L CB -0.977 41.117 42.059 0.059 0.000 0.904 111 L HN 0.775 nan 8.230 nan 0.000 0.435 112 E N -0.231 120.057 120.200 0.146 0.000 2.110 112 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 112 E C 1.873 178.565 176.600 0.153 0.000 0.988 112 E CA 1.369 57.844 56.400 0.125 0.000 0.804 112 E CB -0.299 29.451 29.700 0.082 0.000 0.745 112 E HN 0.495 nan 8.360 nan 0.000 0.458 113 D N -0.622 119.894 120.400 0.194 0.000 2.183 113 D HA -0.095 4.545 4.640 -0.000 0.000 0.203 113 D C 1.640 178.133 176.300 0.321 0.000 0.969 113 D CA 0.486 54.606 54.000 0.200 0.000 0.842 113 D CB -0.203 40.666 40.800 0.115 0.000 0.957 113 D HN 0.141 nan 8.370 nan 0.000 0.484 114 F N 1.858 121.969 119.950 0.267 0.000 2.113 114 F HA -0.183 4.344 4.527 -0.000 0.000 0.297 114 F C 2.447 178.286 175.800 0.065 0.000 1.103 114 F CA 1.450 59.526 58.000 0.127 0.000 1.248 114 F CB -0.039 38.935 39.000 -0.043 0.000 0.999 114 F HN -0.123 nan 8.300 nan 0.000 0.475 115 Q N -0.130 119.825 119.800 0.257 0.000 2.045 115 Q HA -0.294 4.046 4.340 -0.000 0.000 0.206 115 Q C 2.365 178.389 176.000 0.040 0.000 0.991 115 Q CA 2.134 58.017 55.803 0.133 0.000 0.851 115 Q CB -0.474 28.339 28.738 0.124 0.000 0.911 115 Q HN 0.406 nan 8.270 nan 0.000 0.418 116 R N 0.351 120.884 120.500 0.055 0.000 2.083 116 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 116 R C 2.168 178.466 176.300 -0.003 0.000 1.137 116 R CA 1.490 57.608 56.100 0.030 0.000 0.951 116 R CB -0.181 30.146 30.300 0.045 0.000 0.851 116 R HN 0.122 nan 8.270 nan 0.000 0.434 117 V N 1.285 121.185 119.914 -0.023 0.000 2.343 117 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 117 V C 2.376 178.398 176.094 -0.121 0.000 1.051 117 V CA 1.443 63.710 62.300 -0.055 0.000 1.036 117 V CB -0.418 31.374 31.823 -0.052 0.000 0.654 117 V HN 0.327 nan 8.190 nan 0.000 0.451 118 I N 0.699 121.149 120.570 -0.200 0.000 2.226 118 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 118 I C 2.330 178.395 176.117 -0.088 0.000 1.100 118 I CA 1.561 62.749 61.300 -0.188 0.000 1.374 118 I CB -1.574 36.300 38.000 -0.211 0.000 1.057 118 I HN 0.379 nan 8.210 nan 0.000 0.413 119 N N 0.881 119.552 118.700 -0.048 0.000 2.058 119 N HA -0.124 4.616 4.740 -0.000 0.000 0.191 119 N C 2.049 177.553 175.510 -0.009 0.000 1.037 119 N CA 1.171 54.213 53.050 -0.014 0.000 0.848 119 N CB -0.608 37.881 38.487 0.004 0.000 1.021 119 N HN 0.158 nan 8.380 nan 0.000 0.422 120 V N 1.601 121.508 119.914 -0.011 0.000 2.270 120 V HA -0.146 3.974 4.120 -0.000 0.000 0.245 120 V C 1.785 177.872 176.094 -0.013 0.000 1.043 120 V CA 1.465 63.763 62.300 -0.003 0.000 1.014 120 V CB -0.507 31.319 31.823 0.005 0.000 0.645 120 V HN 0.268 nan 8.190 nan 0.000 0.447 121 N N -0.228 118.451 118.700 -0.035 0.000 2.135 121 N HA -0.058 4.682 4.740 -0.000 0.000 0.186 121 N C 1.479 176.955 175.510 -0.058 0.000 1.027 121 N CA 1.195 54.211 53.050 -0.057 0.000 0.849 121 N CB -0.293 38.129 38.487 -0.107 0.000 1.002 121 N HN 0.358 nan 8.380 nan 0.000 0.425 122 L N 0.441 121.626 121.223 -0.063 0.000 2.185 122 L HA 0.312 4.652 4.340 -0.000 0.000 0.198 122 L C 1.816 178.695 176.870 0.014 0.000 1.079 122 L CA 0.954 55.768 54.840 -0.043 0.000 0.780 122 L CB -0.619 41.391 42.059 -0.082 0.000 0.955 122 L HN 0.014 nan 8.230 nan 0.000 0.462 123 I N -0.010 120.567 120.570 0.011 0.000 2.286 123 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 123 I C 2.397 178.567 176.117 0.087 0.000 1.115 123 I CA 1.323 62.660 61.300 0.061 0.000 1.392 123 I CB -1.035 36.984 38.000 0.033 0.000 1.065 123 I HN 0.443 nan 8.210 nan 0.000 0.418 124 G N 0.080 108.906 108.800 0.044 0.000 2.418 124 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 124 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 124 G C 1.676 176.596 174.900 0.034 0.000 1.158 124 G CA 1.307 46.427 45.100 0.033 0.000 0.771 124 G HN 0.260 nan 8.290 nan 0.000 0.545 125 T N 0.440 115.018 114.554 0.039 0.000 2.788 125 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 125 T C 1.891 176.631 174.700 0.066 0.000 1.044 125 T CA 1.022 63.144 62.100 0.037 0.000 1.139 125 T CB -0.242 68.642 68.868 0.027 0.000 0.867 125 T HN 0.247 nan 8.240 nan 0.000 0.454 126 F N 2.346 122.281 119.950 -0.025 0.000 2.259 126 F HA 0.010 4.537 4.527 -0.000 0.000 0.298 126 F C 2.108 177.898 175.800 -0.016 0.000 1.088 126 F CA 0.797 58.785 58.000 -0.021 0.000 1.358 126 F CB -0.379 38.608 39.000 -0.022 0.000 1.040 126 F HN 0.052 nan 8.300 nan 0.000 0.505 127 N N 0.288 118.985 118.700 -0.005 0.000 2.069 127 N HA -0.179 4.561 4.740 -0.000 0.000 0.191 127 N C 1.780 177.206 175.510 -0.140 0.000 1.031 127 N CA 2.001 55.007 53.050 -0.073 0.000 0.852 127 N CB -0.498 37.997 38.487 0.013 0.000 1.018 127 N HN 0.188 nan 8.380 nan 0.000 0.423 128 V N 0.906 120.761 119.914 -0.098 0.000 2.358 128 V HA -0.173 3.946 4.120 -0.000 0.000 0.246 128 V C 2.274 178.283 176.094 -0.141 0.000 1.047 128 V CA 1.356 63.601 62.300 -0.092 0.000 1.035 128 V CB -0.466 31.327 31.823 -0.050 0.000 0.658 128 V HN 0.327 nan 8.190 nan 0.000 0.452 129 I N 0.705 121.160 120.570 -0.193 0.000 2.127 129 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 129 I C 2.852 178.786 176.117 -0.306 0.000 1.075 129 I CA 2.298 63.461 61.300 -0.228 0.000 1.334 129 I CB -0.573 37.290 38.000 -0.229 0.000 1.040 129 I HN 0.403 nan 8.210 nan 0.000 0.405 130 R N 1.704 121.897 120.500 -0.513 0.000 2.081 130 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 130 R C 2.099 178.268 176.300 -0.218 0.000 1.131 130 R CA 1.512 57.352 56.100 -0.433 0.000 0.960 130 R CB -0.788 29.160 30.300 -0.586 0.000 0.856 130 R HN 0.336 nan 8.270 nan 0.000 0.436 131 L N 0.825 121.941 121.223 -0.178 0.000 2.179 131 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 131 L C 2.543 179.363 176.870 -0.083 0.000 1.096 131 L CA 0.339 55.116 54.840 -0.105 0.000 0.779 131 L CB -0.224 41.785 42.059 -0.084 0.000 0.922 131 L HN 0.069 nan 8.230 nan 0.000 0.443 132 V N -0.005 119.855 119.914 -0.089 0.000 2.809 132 V HA -0.127 3.993 4.120 -0.000 0.000 0.256 132 V C 2.558 178.618 176.094 -0.058 0.000 1.080 132 V CA 1.446 63.709 62.300 -0.061 0.000 1.102 132 V CB 0.128 31.919 31.823 -0.053 0.000 0.705 132 V HN 0.401 nan 8.190 nan 0.000 0.475 133 A N 0.037 122.812 122.820 -0.075 0.000 1.933 133 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 133 A C 2.328 179.887 177.584 -0.043 0.000 1.175 133 A CA 1.760 53.762 52.037 -0.059 0.000 0.628 133 A CB -1.185 17.773 19.000 -0.070 0.000 0.814 133 A HN 0.587 nan 8.150 nan 0.000 0.444 134 G N -0.579 108.193 108.800 -0.046 0.000 2.408 134 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.217 134 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.217 134 G C 1.478 176.363 174.900 -0.024 0.000 1.150 134 G CA 1.228 46.309 45.100 -0.032 0.000 0.776 134 G HN 0.317 nan 8.290 nan 0.000 0.542 135 V N 1.053 120.951 119.914 -0.026 0.000 2.307 135 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 135 V C 2.870 178.957 176.094 -0.012 0.000 1.045 135 V CA 2.029 64.319 62.300 -0.017 0.000 1.024 135 V CB -0.467 31.347 31.823 -0.015 0.000 0.651 135 V HN 0.350 nan 8.190 nan 0.000 0.449 136 M N 0.563 120.154 119.600 -0.016 0.000 2.213 136 M HA -0.095 4.385 4.480 -0.000 0.000 0.263 136 M C 2.216 178.509 176.300 -0.011 0.000 1.062 136 M CA 1.955 57.248 55.300 -0.012 0.000 1.105 136 M CB -0.829 31.761 32.600 -0.017 0.000 1.385 136 M HN 0.494 nan 8.290 nan 0.000 0.417 137 G N -0.226 108.566 108.800 -0.013 0.000 2.470 137 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.220 137 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.220 137 G C 1.335 176.231 174.900 -0.007 0.000 1.121 137 G CA 0.441 45.535 45.100 -0.010 0.000 0.766 137 G HN 0.519 nan 8.290 nan 0.000 0.553 138 Q N 0.197 119.993 119.800 -0.006 0.000 2.369 138 Q HA 0.019 4.359 4.340 -0.000 0.000 0.206 138 Q C 0.384 176.383 176.000 -0.001 0.000 0.963 138 Q CA 0.004 55.805 55.803 -0.003 0.000 0.894 138 Q CB 0.057 28.793 28.738 -0.003 0.000 0.965 138 Q HN 0.362 nan 8.270 nan 0.000 0.475 139 N N 1.817 120.517 118.700 -0.001 0.000 2.508 139 N HA 0.016 4.756 4.740 -0.000 0.000 0.264 139 N C -0.282 175.229 175.510 0.001 0.000 1.216 139 N CA 0.071 53.122 53.050 0.001 0.000 0.943 139 N CB 0.746 39.234 38.487 0.001 0.000 1.113 139 N HN 0.101 nan 8.380 nan 0.000 0.447 140 E N 1.881 122.083 120.200 0.002 0.000 2.354 140 E HA 0.196 4.546 4.350 -0.000 0.000 0.269 140 E C -2.228 174.373 176.600 0.002 0.000 1.036 140 E CA -1.391 55.010 56.400 0.002 0.000 0.876 140 E CB 0.346 30.047 29.700 0.003 0.000 1.009 140 E HN 0.305 nan 8.360 nan 0.000 0.416 141 P HA 0.048 nan 4.420 nan 0.000 0.268 141 P C -0.759 176.543 177.300 0.004 0.000 1.205 141 P CA -0.252 62.850 63.100 0.003 0.000 0.771 141 P CB 0.534 32.236 31.700 0.004 0.000 0.858 142 D N 1.284 121.686 120.400 0.004 0.000 2.325 142 D HA 0.072 4.712 4.640 -0.000 0.000 0.262 142 D C 1.672 177.975 176.300 0.005 0.000 1.263 142 D CA 0.163 54.165 54.000 0.004 0.000 1.020 142 D CB -0.882 39.920 40.800 0.003 0.000 1.117 142 D HN 0.341 nan 8.370 nan 0.000 0.545 143 Q N -1.078 118.724 119.800 0.005 0.000 2.291 143 Q HA 0.114 4.454 4.340 -0.000 0.000 0.205 143 Q C 2.004 178.008 176.000 0.008 0.000 0.970 143 Q CA 1.729 57.535 55.803 0.005 0.000 0.876 143 Q CB -1.109 27.630 28.738 0.003 0.000 0.935 143 Q HN 0.725 nan 8.270 nan 0.000 0.455 144 G N -1.884 106.923 108.800 0.012 0.000 3.189 144 G HA2 0.413 4.373 3.960 -0.000 0.000 0.225 144 G HA3 0.413 4.373 3.960 -0.000 0.000 0.225 144 G C 1.201 176.113 174.900 0.021 0.000 1.159 144 G CA 0.445 45.556 45.100 0.019 0.000 0.763 144 G HN 1.545 nan 8.290 nan 0.000 0.549 145 G N -0.679 108.130 108.800 0.015 0.000 2.157 145 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.248 145 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.248 145 G C 0.268 175.174 174.900 0.011 0.000 0.979 145 G CA 0.391 45.499 45.100 0.013 0.000 0.650 145 G HN 0.757 nan 8.290 nan 0.000 0.529 146 Q N -0.227 119.579 119.800 0.011 0.000 2.261 146 Q HA 0.630 4.970 4.340 -0.000 0.000 0.252 146 Q C 1.336 177.337 176.000 0.002 0.000 0.915 146 Q CA -0.646 55.161 55.803 0.007 0.000 0.915 146 Q CB 0.471 29.214 28.738 0.008 0.000 1.204 146 Q HN 0.423 nan 8.270 nan 0.000 0.421 147 R N 1.951 122.450 120.500 -0.001 0.000 2.344 147 R HA 0.306 4.646 4.340 -0.000 0.000 0.209 147 R C 0.039 176.334 176.300 -0.007 0.000 0.886 147 R CA 0.406 56.504 56.100 -0.004 0.000 1.040 147 R CB 1.380 31.677 30.300 -0.004 0.000 1.114 147 R HN 0.764 nan 8.270 nan 0.000 0.547 148 G N -0.271 108.524 108.800 -0.009 0.000 2.441 148 G HA2 0.401 4.361 3.960 -0.000 0.000 0.294 148 G HA3 0.401 4.361 3.960 -0.000 0.000 0.294 148 G C -1.823 173.068 174.900 -0.016 0.000 1.393 148 G CA -0.507 44.585 45.100 -0.013 0.000 0.796 148 G HN -0.098 nan 8.290 nan 0.000 0.494 149 V N 0.398 120.300 119.914 -0.019 0.000 2.668 149 V HA 0.540 4.660 4.120 -0.000 0.000 0.304 149 V C -0.598 175.483 176.094 -0.023 0.000 1.071 149 V CA -0.467 61.820 62.300 -0.022 0.000 0.894 149 V CB 1.644 33.452 31.823 -0.024 0.000 1.008 149 V HN 0.700 nan 8.190 nan 0.000 0.425 150 I N 5.396 125.952 120.570 -0.023 0.000 2.406 150 I HA 0.554 4.724 4.170 -0.000 0.000 0.290 150 I C -0.764 175.343 176.117 -0.017 0.000 0.999 150 I CA -0.431 60.857 61.300 -0.020 0.000 1.124 150 I CB 1.900 39.886 38.000 -0.024 0.000 1.289 150 I HN 0.447 nan 8.210 nan 0.000 0.441 151 I N 6.461 127.025 120.570 -0.011 0.000 2.406 151 I HA 0.353 4.523 4.170 -0.000 0.000 0.290 151 I C -0.464 175.662 176.117 0.015 0.000 0.999 151 I CA -0.613 60.683 61.300 -0.007 0.000 1.124 151 I CB 1.299 39.285 38.000 -0.023 0.000 1.289 151 I HN 0.542 nan 8.210 nan 0.000 0.441 152 N N 3.727 122.440 118.700 0.020 0.000 2.443 152 N HA 0.471 5.211 4.740 -0.000 0.000 0.293 152 N C -0.790 174.753 175.510 0.056 0.000 1.159 152 N CA -0.565 52.503 53.050 0.031 0.000 0.904 152 N CB 1.976 40.474 38.487 0.018 0.000 1.214 152 N HN 0.402 nan 8.380 nan 0.000 0.513 153 T N 0.547 115.130 114.554 0.050 0.000 2.788 153 T HA 0.568 4.918 4.350 -0.000 0.000 0.296 153 T C 0.517 175.213 174.700 -0.007 0.000 1.009 153 T CA -0.540 61.595 62.100 0.058 0.000 0.949 153 T CB 1.351 70.239 68.868 0.033 0.000 0.946 153 T HN 0.599 nan 8.240 nan 0.000 0.453 154 A N 3.000 125.816 122.820 -0.006 0.000 3.637 154 A HA 0.953 5.272 4.320 -0.000 0.000 0.192 154 A C 0.543 178.087 177.584 -0.066 0.000 1.783 154 A CA -0.343 51.650 52.037 -0.075 0.000 1.891 154 A CB 0.198 19.153 19.000 -0.075 0.000 1.430 154 A HN 0.852 nan 8.150 nan 0.000 0.460 155 S N -3.263 112.411 115.700 -0.044 0.000 2.683 155 S HA 0.255 4.725 4.470 -0.000 0.000 0.278 155 S C 0.342 174.987 174.600 0.074 0.000 1.059 155 S CA 0.116 58.343 58.200 0.043 0.000 0.847 155 S CB 0.584 63.819 63.200 0.058 0.000 1.078 155 S HN 1.848 nan 8.310 nan 0.000 0.456 156 V N 1.835 121.854 119.914 0.175 0.000 2.867 156 V HA 0.188 4.308 4.120 -0.000 0.000 0.260 156 V C 2.271 178.464 176.094 0.164 0.000 1.099 156 V CA 2.094 64.543 62.300 0.249 0.000 1.122 156 V CB -1.529 30.436 31.823 0.235 0.000 0.708 156 V HN 1.203 nan 8.190 nan 0.000 0.490 157 A N 0.457 123.344 122.820 0.113 0.000 2.178 157 A HA 0.253 4.573 4.320 -0.000 0.000 0.218 157 A C 2.337 179.883 177.584 -0.063 0.000 1.157 157 A CA 1.512 53.602 52.037 0.088 0.000 0.689 157 A CB -0.667 18.474 19.000 0.235 0.000 0.787 157 A HN 0.971 nan 8.150 nan 0.000 0.465 158 A N -1.548 121.107 122.820 -0.275 0.000 2.119 158 A HA 0.255 4.575 4.320 -0.000 0.000 0.217 158 A C 1.562 178.778 177.584 -0.612 0.000 1.153 158 A CA 1.164 52.881 52.037 -0.533 0.000 0.692 158 A CB -0.397 18.087 19.000 -0.859 0.000 0.799 158 A HN 0.488 nan 8.150 nan 0.000 0.458 159 F N -1.167 118.802 119.950 0.030 0.000 2.557 159 F HA 0.267 4.793 4.527 -0.000 0.000 0.278 159 F C 0.732 176.555 175.800 0.037 0.000 1.051 159 F CA 0.245 58.263 58.000 0.031 0.000 1.357 159 F CB 0.150 39.169 39.000 0.031 0.000 1.104 159 F HN 0.038 nan 8.300 nan 0.000 0.654 160 E N 0.417 120.736 120.200 0.199 0.000 3.582 160 E HA 0.318 4.668 4.350 -0.000 0.000 0.217 160 E C 0.351 177.010 176.600 0.098 0.000 1.092 160 E CA -0.315 56.165 56.400 0.134 0.000 1.365 160 E CB 0.485 30.261 29.700 0.126 0.000 1.278 160 E HN 0.179 nan 8.360 nan 0.000 0.439 161 G N 1.171 110.019 108.800 0.080 0.000 2.321 161 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.237 161 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.237 161 G C 0.039 174.983 174.900 0.072 0.000 1.282 161 G CA -0.127 45.021 45.100 0.080 0.000 0.886 161 G HN 0.199 nan 8.290 nan 0.000 0.528 162 Q N 0.163 120.004 119.800 0.069 0.000 2.185 162 Q HA 0.340 4.680 4.340 -0.000 0.000 0.225 162 Q C 0.170 176.197 176.000 0.045 0.000 0.983 162 Q CA -1.004 54.829 55.803 0.050 0.000 0.950 162 Q CB 1.594 30.355 28.738 0.039 0.000 1.176 162 Q HN 0.338 nan 8.270 nan 0.000 0.510 163 V N 1.165 121.097 119.914 0.029 0.000 2.557 163 V HA 0.060 4.179 4.120 -0.000 0.000 0.301 163 V C 1.239 177.348 176.094 0.024 0.000 1.026 163 V CA 2.041 64.353 62.300 0.020 0.000 1.137 163 V CB -0.041 31.779 31.823 -0.005 0.000 0.917 163 V HN 1.116 nan 8.190 nan 0.000 0.484 164 G N 3.862 112.687 108.800 0.043 0.000 2.195 164 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.246 164 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.246 164 G C 0.502 175.457 174.900 0.092 0.000 0.984 164 G CA 0.384 45.519 45.100 0.060 0.000 0.633 164 G HN 0.667 nan 8.290 nan 0.000 0.525 165 Q N -0.152 119.707 119.800 0.098 0.000 2.188 165 Q HA 0.596 4.936 4.340 -0.000 0.000 0.212 165 Q C 2.416 178.514 176.000 0.163 0.000 0.846 165 Q CA 0.428 56.309 55.803 0.130 0.000 0.989 165 Q CB 0.580 29.392 28.738 0.123 0.000 1.114 165 Q HN 0.632 nan 8.270 nan 0.000 0.488 166 A N 1.241 124.163 122.820 0.170 0.000 1.892 166 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 166 A C 2.246 179.945 177.584 0.191 0.000 1.188 166 A CA 1.992 54.134 52.037 0.174 0.000 0.631 166 A CB -0.581 18.516 19.000 0.162 0.000 0.822 166 A HN 0.448 nan 8.150 nan 0.000 0.447 167 A N -1.820 121.118 122.820 0.196 0.000 1.877 167 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 167 A C 2.189 179.711 177.584 -0.103 0.000 1.186 167 A CA 1.736 53.715 52.037 -0.096 0.000 0.620 167 A CB -0.872 18.129 19.000 0.003 0.000 0.822 167 A HN 0.725 nan 8.150 nan 0.000 0.443 168 Y N 1.261 121.518 120.300 -0.072 0.000 2.181 168 Y HA -0.185 4.365 4.550 0.000 0.000 0.288 168 Y C 2.763 178.614 175.900 -0.082 0.000 1.146 168 Y CA 1.808 59.863 58.100 -0.075 0.000 1.164 168 Y CB -0.279 38.163 38.460 -0.030 0.000 0.982 168 Y HN 0.309 nan 8.280 nan 0.000 0.515 169 S N 0.131 115.855 115.700 0.040 0.000 2.383 169 S HA -0.165 4.305 4.470 -0.000 0.000 0.227 169 S C 2.259 176.784 174.600 -0.125 0.000 1.026 169 S CA 0.862 59.027 58.200 -0.058 0.000 0.981 169 S CB -0.722 62.491 63.200 0.022 0.000 0.818 169 S HN 0.620 nan 8.310 nan 0.000 0.472 170 A N 2.086 124.851 122.820 -0.093 0.000 1.858 170 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 170 A C 2.407 179.883 177.584 -0.180 0.000 1.190 170 A CA 2.153 54.131 52.037 -0.099 0.000 0.617 170 A CB -1.214 17.751 19.000 -0.058 0.000 0.827 170 A HN 0.627 nan 8.150 nan 0.000 0.443 171 S N -0.277 115.269 115.700 -0.258 0.000 2.370 171 S HA -0.192 4.278 4.470 -0.000 0.000 0.226 171 S C 1.799 176.244 174.600 -0.259 0.000 1.033 171 S CA 1.589 59.634 58.200 -0.258 0.000 1.011 171 S CB -0.285 62.751 63.200 -0.273 0.000 0.852 171 S HN 0.448 nan 8.310 nan 0.000 0.457 172 K N 1.224 121.420 120.400 -0.341 0.000 2.228 172 K HA 0.199 4.519 4.320 -0.000 0.000 0.202 172 K C 2.336 178.776 176.600 -0.267 0.000 1.051 172 K CA 1.009 57.098 56.287 -0.331 0.000 0.960 172 K CB -1.233 31.000 32.500 -0.445 0.000 0.743 172 K HN 0.539 nan 8.250 nan 0.000 0.458 173 G N 0.950 109.602 108.800 -0.247 0.000 2.408 173 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 173 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 173 G C 1.649 176.463 174.900 -0.143 0.000 1.150 173 G CA 0.921 45.893 45.100 -0.214 0.000 0.776 173 G HN 0.395 nan 8.290 nan 0.000 0.542 174 G N 1.114 109.837 108.800 -0.128 0.000 2.402 174 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.216 174 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.216 174 G C 1.755 176.606 174.900 -0.081 0.000 1.162 174 G CA 0.760 45.803 45.100 -0.096 0.000 0.777 174 G HN 0.435 nan 8.290 nan 0.000 0.539 175 I N 0.367 120.882 120.570 -0.092 0.000 2.163 175 I HA -0.186 3.984 4.170 -0.000 0.000 0.243 175 I C 2.789 178.881 176.117 -0.042 0.000 1.085 175 I CA 0.584 61.849 61.300 -0.058 0.000 1.347 175 I CB -0.327 37.630 38.000 -0.071 0.000 1.044 175 I HN 0.028 nan 8.210 nan 0.000 0.408 176 V N 1.055 120.927 119.914 -0.070 0.000 2.255 176 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 176 V C 2.611 178.701 176.094 -0.007 0.000 1.051 176 V CA 2.340 64.622 62.300 -0.031 0.000 1.018 176 V CB -1.495 30.282 31.823 -0.078 0.000 0.641 176 V HN 0.596 nan 8.190 nan 0.000 0.445 177 G N 0.385 109.169 108.800 -0.026 0.000 2.442 177 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.219 177 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.219 177 G C 1.518 176.413 174.900 -0.009 0.000 1.141 177 G CA 1.296 46.387 45.100 -0.014 0.000 0.763 177 G HN 0.642 nan 8.290 nan 0.000 0.554 178 M N -0.239 119.354 119.600 -0.011 0.000 2.556 178 M HA 0.234 4.714 4.480 -0.000 0.000 0.245 178 M C 1.939 178.254 176.300 0.026 0.000 1.128 178 M CA 1.195 56.498 55.300 0.005 0.000 1.069 178 M CB -0.434 32.169 32.600 0.005 0.000 1.469 178 M HN -0.068 nan 8.290 nan 0.000 0.494 179 T N 2.317 116.884 114.554 0.021 0.000 2.684 179 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 179 T C 1.702 176.412 174.700 0.016 0.000 1.036 179 T CA 1.832 63.945 62.100 0.022 0.000 1.148 179 T CB -0.263 68.618 68.868 0.022 0.000 0.863 179 T HN 0.400 nan 8.240 nan 0.000 0.436 180 L N 2.293 123.523 121.223 0.012 0.000 2.044 180 L HA 0.063 4.403 4.340 -0.000 0.000 0.205 180 L C -0.814 176.060 176.870 0.006 0.000 1.075 180 L CA 1.652 56.495 54.840 0.004 0.000 0.747 180 L CB -1.249 40.811 42.059 0.002 0.000 0.903 180 L HN 0.117 nan 8.230 nan 0.000 0.435 181 P HA -0.156 nan 4.420 nan 0.000 0.217 181 P C 2.077 179.395 177.300 0.029 0.000 1.150 181 P CA 1.726 64.836 63.100 0.015 0.000 0.832 181 P CB -0.031 31.675 31.700 0.011 0.000 0.787 182 I N -0.138 120.458 120.570 0.043 0.000 2.252 182 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 182 I C 2.548 178.679 176.117 0.024 0.000 1.102 182 I CA 1.314 62.647 61.300 0.055 0.000 1.385 182 I CB -0.845 37.206 38.000 0.084 0.000 1.064 182 I HN -0.099 nan 8.210 nan 0.000 0.414 183 A N 0.989 123.814 122.820 0.009 0.000 1.933 183 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 183 A C 2.378 179.956 177.584 -0.010 0.000 1.175 183 A CA 1.456 53.488 52.037 -0.008 0.000 0.628 183 A CB -0.515 18.472 19.000 -0.022 0.000 0.814 183 A HN 0.321 nan 8.150 nan 0.000 0.444 184 R N -0.488 120.010 120.500 -0.004 0.000 2.090 184 R HA -0.077 4.263 4.340 -0.000 0.000 0.228 184 R C 1.523 177.824 176.300 0.002 0.000 1.110 184 R CA 1.295 57.392 56.100 -0.005 0.000 0.973 184 R CB -0.287 30.012 30.300 -0.003 0.000 0.869 184 R HN 0.429 nan 8.270 nan 0.000 0.440 185 D N 0.647 121.054 120.400 0.012 0.000 2.117 185 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 185 D C 1.449 177.755 176.300 0.009 0.000 0.987 185 D CA 1.158 55.168 54.000 0.017 0.000 0.829 185 D CB 0.097 40.917 40.800 0.034 0.000 0.961 185 D HN 0.190 nan 8.370 nan 0.000 0.460 186 L N 0.169 121.394 121.223 0.004 0.000 2.653 186 L HA 0.297 4.637 4.340 -0.000 0.000 0.231 186 L C 2.040 178.906 176.870 -0.007 0.000 1.153 186 L CA -0.194 54.644 54.840 -0.004 0.000 0.933 186 L CB -0.011 42.043 42.059 -0.008 0.000 1.175 186 L HN -0.096 nan 8.230 nan 0.000 0.473 187 A N 1.482 124.298 122.820 -0.008 0.000 1.877 187 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 187 A C 0.074 177.655 177.584 -0.004 0.000 1.186 187 A CA 1.418 53.449 52.037 -0.010 0.000 0.620 187 A CB -1.552 17.440 19.000 -0.013 0.000 0.822 187 A HN 0.305 nan 8.150 nan 0.000 0.443 188 P HA -0.105 nan 4.420 nan 0.000 0.221 188 P C 1.075 178.375 177.300 0.000 0.000 1.145 188 P CA 1.116 64.217 63.100 0.001 0.000 0.795 188 P CB -0.208 31.493 31.700 0.002 0.000 0.775 189 I N -6.294 114.274 120.570 -0.002 0.000 3.941 189 I HA 0.509 4.679 4.170 -0.000 0.000 0.335 189 I C 0.753 176.868 176.117 -0.003 0.000 1.402 189 I CA 0.041 61.339 61.300 -0.002 0.000 1.112 189 I CB -0.586 37.411 38.000 -0.005 0.000 1.043 189 I HN -0.045 nan 8.210 nan 0.000 0.395 190 G N 2.732 111.531 108.800 -0.003 0.000 2.256 190 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.272 190 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.272 190 G C -0.268 174.628 174.900 -0.006 0.000 1.076 190 G CA 0.075 45.174 45.100 -0.002 0.000 0.882 190 G HN 0.515 nan 8.290 nan 0.000 0.497 191 I N 0.343 120.907 120.570 -0.011 0.000 2.382 191 I HA 0.381 4.551 4.170 -0.000 0.000 0.286 191 I C 0.872 176.977 176.117 -0.019 0.000 1.002 191 I CA -0.859 60.432 61.300 -0.015 0.000 1.135 191 I CB 1.180 39.169 38.000 -0.018 0.000 1.288 191 I HN 0.067 nan 8.210 nan 0.000 0.448 192 R N 4.593 125.080 120.500 -0.022 0.000 2.490 192 R HA 0.626 4.966 4.340 -0.000 0.000 0.278 192 R C -0.980 175.305 176.300 -0.026 0.000 1.069 192 R CA -0.558 55.525 56.100 -0.029 0.000 1.080 192 R CB 1.584 31.865 30.300 -0.031 0.000 1.030 192 R HN 0.321 nan 8.270 nan 0.000 0.491 193 V N 3.342 123.241 119.914 -0.027 0.000 2.482 193 V HA 0.346 4.466 4.120 -0.000 0.000 0.295 193 V C -0.634 175.449 176.094 -0.018 0.000 1.026 193 V CA -0.699 61.590 62.300 -0.018 0.000 0.856 193 V CB 1.845 33.663 31.823 -0.008 0.000 1.001 193 V HN 0.444 nan 8.190 nan 0.000 0.424 194 V N 3.223 123.127 119.914 -0.016 0.000 2.789 194 V HA 0.638 4.758 4.120 -0.000 0.000 0.311 194 V C -0.099 175.993 176.094 -0.004 0.000 1.073 194 V CA -0.403 61.888 62.300 -0.014 0.000 0.921 194 V CB 2.722 34.529 31.823 -0.027 0.000 1.009 194 V HN 0.834 nan 8.190 nan 0.000 0.426 195 T N 4.908 119.467 114.554 0.010 0.000 2.829 195 T HA 0.687 5.037 4.350 -0.000 0.000 0.280 195 T C -0.440 174.281 174.700 0.036 0.000 0.999 195 T CA -0.184 61.931 62.100 0.025 0.000 0.983 195 T CB 1.163 70.051 68.868 0.033 0.000 0.968 195 T HN 0.388 nan 8.240 nan 0.000 0.446 196 I N 2.267 122.865 120.570 0.047 0.000 2.412 196 I HA 0.620 4.790 4.170 -0.000 0.000 0.296 196 I C 0.149 176.333 176.117 0.112 0.000 0.987 196 I CA -0.948 60.390 61.300 0.064 0.000 1.180 196 I CB 1.559 39.569 38.000 0.018 0.000 1.340 196 I HN 0.657 nan 8.210 nan 0.000 0.455 197 A N 7.931 130.832 122.820 0.135 0.000 2.536 197 A HA 0.671 4.991 4.320 -0.000 0.000 0.329 197 A C -2.649 175.042 177.584 0.177 0.000 1.321 197 A CA -1.533 50.599 52.037 0.158 0.000 0.804 197 A CB -0.001 19.146 19.000 0.245 0.000 1.126 197 A HN 0.308 nan 8.150 nan 0.000 0.480 198 P HA 0.343 nan 4.420 nan 0.000 0.275 198 P C 0.843 178.299 177.300 0.259 0.000 1.228 198 P CA 0.187 63.401 63.100 0.189 0.000 0.786 198 P CB 1.424 33.093 31.700 -0.053 0.000 0.927 199 G N 1.902 110.918 108.800 0.360 0.000 3.286 199 G HA2 0.369 4.329 3.960 -0.000 0.000 0.173 199 G HA3 0.369 4.329 3.960 -0.000 0.000 0.173 199 G C -0.623 174.447 174.900 0.285 0.000 1.704 199 G CA -0.605 44.651 45.100 0.260 0.000 1.041 199 G HN 0.394 nan 8.290 nan 0.000 0.561 200 L N 0.729 122.058 121.223 0.176 0.000 2.264 200 L HA 0.482 4.822 4.340 -0.000 0.000 0.289 200 L C -1.107 175.821 176.870 0.096 0.000 1.044 200 L CA -0.329 54.596 54.840 0.140 0.000 0.807 200 L CB 1.029 43.112 42.059 0.040 0.000 1.192 200 L HN 0.146 nan 8.230 nan 0.000 0.425 201 F N 1.050 121.000 119.950 0.001 0.000 2.561 201 F HA 0.530 5.057 4.527 -0.000 0.000 0.321 201 F C 0.514 176.304 175.800 -0.017 0.000 1.065 201 F CA -0.816 57.181 58.000 -0.005 0.000 0.934 201 F CB 1.924 40.920 39.000 -0.008 0.000 1.215 201 F HN 0.395 nan 8.300 nan 0.000 0.471 202 A N 2.109 124.992 122.820 0.106 0.000 2.990 202 A HA 0.504 4.824 4.320 -0.000 0.000 0.282 202 A C 0.087 177.714 177.584 0.072 0.000 1.688 202 A CA 0.127 52.197 52.037 0.054 0.000 1.391 202 A CB -1.255 17.750 19.000 0.007 0.000 1.112 202 A HN 0.720 nan 8.150 nan 0.000 0.588 203 T N -0.776 113.816 114.554 0.064 0.000 2.888 203 T HA 0.770 5.120 4.350 -0.000 0.000 0.288 203 T C -2.175 172.531 174.700 0.011 0.000 1.063 203 T CA -1.304 60.816 62.100 0.034 0.000 1.010 203 T CB 0.045 68.924 68.868 0.019 0.000 1.214 203 T HN 0.255 nan 8.240 nan 0.000 0.533 220 Q N 0.653 120.454 119.800 0.002 0.000 2.311 220 Q HA 0.589 4.929 4.340 -0.000 0.000 0.203 220 Q C 0.941 176.949 176.000 0.013 0.000 0.954 220 Q CA 1.349 57.158 55.803 0.010 0.000 0.885 220 Q CB -0.718 nan 28.738 nan 0.000 0.963 220 Q HN 0.930 nan 8.270 nan 0.000 0.471 221 V N 1.971 121.886 119.914 0.002 0.000 2.455 221 V HA 0.086 4.206 4.120 -0.000 0.000 0.273 221 V C -1.626 174.483 176.094 0.025 0.000 1.045 221 V CA -0.877 61.423 62.300 0.001 0.000 0.976 221 V CB 1.247 33.047 31.823 -0.039 0.000 0.993 221 V HN 0.267 nan 8.190 nan 0.000 0.475 222 P HA -0.098 nan 4.420 nan 0.000 0.213 222 P C -0.175 177.235 177.300 0.184 0.000 1.170 222 P CA 1.413 64.569 63.100 0.094 0.000 0.902 222 P CB 0.187 31.939 31.700 0.087 0.000 0.789 223 F N -2.035 117.909 119.950 -0.011 0.000 2.660 223 F HA 0.351 4.878 4.527 -0.000 0.000 0.320 223 F C -2.846 172.943 175.800 -0.019 0.000 1.099 223 F CA -2.361 55.630 58.000 -0.015 0.000 1.061 223 F CB 0.717 39.711 39.000 -0.011 0.000 1.300 223 F HN -0.241 nan 8.300 nan 0.000 0.479 224 P HA 0.138 nan 4.420 nan 0.000 0.271 224 P C -0.532 176.549 177.300 -0.365 0.000 1.218 224 P CA -0.101 62.345 63.100 -1.090 0.000 0.780 224 P CB 1.356 32.503 31.700 -0.923 0.000 0.901 225 S N 2.330 117.925 115.700 -0.174 0.000 4.139 225 S HA 0.258 4.728 4.470 -0.000 0.000 0.215 225 S C 0.158 174.706 174.600 -0.087 0.000 1.390 225 S CA -0.534 57.627 58.200 -0.065 0.000 0.885 225 S CB -1.249 61.965 63.200 0.023 0.000 1.560 225 S HN 0.547 nan 8.310 nan 0.000 0.449 226 R N 1.269 121.693 120.500 -0.126 0.000 2.752 226 R HA 0.446 4.786 4.340 -0.000 0.000 0.277 226 R C -1.463 174.742 176.300 -0.158 0.000 1.024 226 R CA -1.131 54.894 56.100 -0.124 0.000 0.866 226 R CB 0.334 30.553 30.300 -0.135 0.000 1.278 226 R HN 0.197 nan 8.270 nan 0.000 0.473 227 L N 1.163 122.296 121.223 -0.150 0.000 2.452 227 L HA 0.364 4.704 4.340 -0.000 0.000 0.267 227 L C 1.138 177.799 176.870 -0.349 0.000 1.188 227 L CA 0.084 54.804 54.840 -0.199 0.000 0.821 227 L CB 0.497 42.480 42.059 -0.127 0.000 1.102 227 L HN 0.888 nan 8.230 nan 0.000 0.470 228 G N 0.438 108.833 108.800 -0.675 0.000 2.544 228 G HA2 0.089 4.049 3.960 -0.000 0.000 0.242 228 G HA3 0.089 4.049 3.960 -0.000 0.000 0.242 228 G C -0.726 173.797 174.900 -0.628 0.000 1.247 228 G CA -0.319 44.105 45.100 -1.125 0.000 0.840 228 G HN 0.662 nan 8.290 nan 0.000 0.578 229 D N 1.330 121.567 120.400 -0.271 0.000 2.198 229 D HA 0.290 4.930 4.640 -0.000 0.000 0.245 229 D C -1.438 175.052 176.300 0.316 0.000 1.079 229 D CA -2.287 51.732 54.000 0.033 0.000 0.854 229 D CB 1.995 42.797 40.800 0.003 0.000 1.148 229 D HN -0.040 nan 8.370 nan 0.000 0.456 230 P HA -0.123 nan 4.420 nan 0.000 0.217 230 P C 0.866 178.323 177.300 0.261 0.000 1.148 230 P CA 1.482 64.765 63.100 0.305 0.000 0.828 230 P CB 0.158 31.947 31.700 0.149 0.000 0.783 231 A N -0.313 122.622 122.820 0.192 0.000 2.070 231 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 231 A C 2.038 179.737 177.584 0.191 0.000 1.159 231 A CA 1.405 53.537 52.037 0.159 0.000 0.656 231 A CB -0.963 18.095 19.000 0.097 0.000 0.800 231 A HN 0.231 nan 8.150 nan 0.000 0.453 232 E N -1.793 118.553 120.200 0.243 0.000 2.107 232 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 232 E C 1.757 178.541 176.600 0.306 0.000 0.982 232 E CA 1.158 57.705 56.400 0.244 0.000 0.809 232 E CB -0.274 29.556 29.700 0.217 0.000 0.756 232 E HN 0.816 nan 8.360 nan 0.000 0.459 233 Y N 1.501 121.933 120.300 0.219 0.000 2.163 233 Y HA -0.196 4.354 4.550 -0.000 0.000 0.288 233 Y C 2.266 178.192 175.900 0.043 0.000 1.136 233 Y CA 1.452 59.572 58.100 0.034 0.000 1.147 233 Y CB -0.332 37.994 38.460 -0.223 0.000 0.987 233 Y HN -0.011 nan 8.280 nan 0.000 0.509 234 A N -0.026 122.932 122.820 0.231 0.000 1.908 234 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 234 A C 2.333 179.943 177.584 0.044 0.000 1.181 234 A CA 1.934 54.039 52.037 0.113 0.000 0.627 234 A CB -1.442 17.643 19.000 0.142 0.000 0.818 234 A HN 0.774 nan 8.150 nan 0.000 0.445 235 H N -0.495 118.577 119.070 0.003 0.000 2.353 235 H HA -0.138 4.418 4.556 -0.000 0.000 0.300 235 H C 2.017 177.312 175.328 -0.055 0.000 1.090 235 H CA 1.925 57.966 56.048 -0.012 0.000 1.327 235 H CB -0.216 29.554 29.762 0.014 0.000 1.383 235 H HN 0.366 nan 8.280 nan 0.000 0.508 236 L N 0.836 122.043 121.223 -0.026 0.000 2.046 236 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 236 L C 2.616 179.344 176.870 -0.236 0.000 1.077 236 L CA 1.118 55.874 54.840 -0.140 0.000 0.747 236 L CB -0.718 41.280 42.059 -0.102 0.000 0.896 236 L HN 0.079 nan 8.230 nan 0.000 0.432 237 V N -0.257 119.472 119.914 -0.307 0.000 2.287 237 V HA -0.387 3.733 4.120 -0.000 0.000 0.248 237 V C 2.594 178.588 176.094 -0.167 0.000 1.053 237 V CA 2.186 64.334 62.300 -0.252 0.000 1.027 237 V CB -0.717 30.964 31.823 -0.237 0.000 0.646 237 V HN 0.685 nan 8.190 nan 0.000 0.447 238 Q N -0.924 118.780 119.800 -0.159 0.000 2.096 238 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 238 Q C 2.184 178.086 176.000 -0.164 0.000 0.982 238 Q CA 1.971 57.688 55.803 -0.143 0.000 0.850 238 Q CB -0.103 28.550 28.738 -0.142 0.000 0.901 238 Q HN 0.446 nan 8.270 nan 0.000 0.422 239 M N -0.518 118.941 119.600 -0.236 0.000 2.319 239 M HA -0.079 4.401 4.480 -0.000 0.000 0.265 239 M C 2.087 178.320 176.300 -0.112 0.000 1.068 239 M CA 0.725 55.913 55.300 -0.187 0.000 1.118 239 M CB -0.546 31.905 32.600 -0.248 0.000 1.395 239 M HN 0.142 nan 8.290 nan 0.000 0.435 240 V N 0.510 120.357 119.914 -0.112 0.000 2.379 240 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 240 V C 2.379 178.437 176.094 -0.061 0.000 1.044 240 V CA 1.328 63.581 62.300 -0.078 0.000 1.036 240 V CB -0.459 31.311 31.823 -0.088 0.000 0.664 240 V HN 0.337 nan 8.190 nan 0.000 0.453 241 I N -0.061 120.468 120.570 -0.068 0.000 2.226 241 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 241 I C 2.476 178.568 176.117 -0.040 0.000 1.100 241 I CA 1.700 62.970 61.300 -0.051 0.000 1.374 241 I CB -0.370 37.597 38.000 -0.054 0.000 1.057 241 I HN 0.384 nan 8.210 nan 0.000 0.413 242 E N 0.181 120.352 120.200 -0.048 0.000 2.152 242 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 242 E C 0.919 177.510 176.600 -0.016 0.000 0.983 242 E CA 0.238 56.618 56.400 -0.034 0.000 0.818 242 E CB -0.030 29.643 29.700 -0.044 0.000 0.758 242 E HN 0.299 nan 8.360 nan 0.000 0.467 243 N N 1.246 119.939 118.700 -0.011 0.000 2.406 243 N HA 0.036 4.776 4.740 -0.000 0.000 0.251 243 N C -2.110 173.426 175.510 0.043 0.000 1.069 243 N CA -1.580 51.481 53.050 0.018 0.000 0.947 243 N CB 1.250 39.750 38.487 0.021 0.000 1.111 243 N HN -0.153 nan 8.380 nan 0.000 0.497 244 P HA 0.007 nan 4.420 nan 0.000 0.230 244 P C 0.446 177.853 177.300 0.179 0.000 1.158 244 P CA 0.609 63.765 63.100 0.094 0.000 0.769 244 P CB 0.018 31.769 31.700 0.086 0.000 0.807 245 F N -1.201 118.741 119.950 -0.013 0.000 2.678 245 F HA 0.282 4.809 4.527 -0.000 0.000 0.305 245 F C 0.489 176.284 175.800 -0.009 0.000 1.090 245 F CA -0.656 57.339 58.000 -0.009 0.000 1.272 245 F CB 0.215 39.210 39.000 -0.008 0.000 1.060 245 F HN -0.264 nan 8.300 nan 0.000 0.576 246 L N 1.910 123.143 121.223 0.016 0.000 2.278 246 L HA 0.326 4.666 4.340 -0.000 0.000 0.287 246 L C -0.620 176.199 176.870 -0.086 0.000 1.072 246 L CA 0.022 54.837 54.840 -0.042 0.000 0.819 246 L CB -0.065 41.990 42.059 -0.006 0.000 1.176 246 L HN 0.119 nan 8.230 nan 0.000 0.435 247 N N 2.373 121.000 118.700 -0.122 0.000 2.555 247 N HA 0.460 5.200 4.740 -0.000 0.000 0.265 247 N C 0.177 175.633 175.510 -0.091 0.000 1.135 247 N CA 0.255 53.240 53.050 -0.107 0.000 0.925 247 N CB 1.774 40.172 38.487 -0.147 0.000 1.662 247 N HN 0.629 nan 8.380 nan 0.000 0.489 248 G N 1.057 109.823 108.800 -0.056 0.000 2.179 248 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.257 248 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.257 248 G C -0.088 174.799 174.900 -0.022 0.000 1.010 248 G CA 1.010 46.089 45.100 -0.036 0.000 0.736 248 G HN 0.772 nan 8.290 nan 0.000 0.513 249 E N -0.838 119.351 120.200 -0.018 0.000 2.263 249 E HA 0.734 5.084 4.350 -0.000 0.000 0.264 249 E C -0.388 176.224 176.600 0.019 0.000 0.923 249 E CA -0.846 55.553 56.400 -0.003 0.000 0.802 249 E CB 2.074 31.765 29.700 -0.015 0.000 1.228 249 E HN 0.373 nan 8.360 nan 0.000 0.417 250 V N 3.839 123.779 119.914 0.043 0.000 2.495 250 V HA 0.491 4.611 4.120 -0.000 0.000 0.298 250 V C -0.292 175.840 176.094 0.062 0.000 1.031 250 V CA -0.596 61.750 62.300 0.078 0.000 0.871 250 V CB 1.320 33.240 31.823 0.162 0.000 0.988 250 V HN 0.601 nan 8.190 nan 0.000 0.432 251 I N 4.893 125.500 120.570 0.062 0.000 2.418 251 I HA 0.501 4.671 4.170 -0.000 0.000 0.287 251 I C 0.207 176.372 176.117 0.081 0.000 1.008 251 I CA -0.612 60.717 61.300 0.048 0.000 1.104 251 I CB 1.667 39.682 38.000 0.025 0.000 1.264 251 I HN 0.465 nan 8.210 nan 0.000 0.438 252 R N 4.976 125.522 120.500 0.077 0.000 2.389 252 R HA 0.419 4.759 4.340 -0.000 0.000 0.295 252 R C -0.859 175.513 176.300 0.120 0.000 1.075 252 R CA -0.559 55.607 56.100 0.110 0.000 1.005 252 R CB 0.899 31.244 30.300 0.074 0.000 0.987 252 R HN 0.344 nan 8.270 nan 0.000 0.452 253 L N 4.388 125.714 121.223 0.173 0.000 2.433 253 L HA 0.276 4.616 4.340 -0.000 0.000 0.256 253 L C -0.980 176.063 176.870 0.289 0.000 1.063 253 L CA 0.034 55.006 54.840 0.220 0.000 0.922 253 L CB 0.973 43.189 42.059 0.262 0.000 1.238 253 L HN 0.739 nan 8.230 nan 0.000 0.466 254 D N 1.135 121.641 120.400 0.176 0.000 2.583 254 D HA 0.212 4.852 4.640 -0.000 0.000 0.282 254 D C 1.005 177.334 176.300 0.049 0.000 1.485 254 D CA 0.334 54.415 54.000 0.134 0.000 0.834 254 D CB -0.131 40.752 40.800 0.139 0.000 1.258 254 D HN 0.577 nan 8.370 nan 0.000 0.470 255 G N 0.639 109.452 108.800 0.023 0.000 2.166 255 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.260 255 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.260 255 G C 1.108 176.030 174.900 0.036 0.000 0.986 255 G CA 1.077 46.173 45.100 -0.006 0.000 0.683 255 G HN 1.525 nan 8.290 nan 0.000 0.527 256 A N -2.295 120.555 122.820 0.051 0.000 3.028 256 A HA -0.222 4.098 4.320 -0.000 0.000 0.248 256 A C 0.858 178.471 177.584 0.048 0.000 1.316 256 A CA 1.503 53.572 52.037 0.053 0.000 1.003 256 A CB -1.950 17.087 19.000 0.061 0.000 1.148 256 A HN 1.981 nan 8.150 nan 0.000 0.828 257 I N 0.333 120.932 120.570 0.049 0.000 2.779 257 I HA 0.374 4.544 4.170 -0.000 0.000 0.285 257 I C 0.309 176.460 176.117 0.056 0.000 1.134 257 I CA -0.281 61.048 61.300 0.048 0.000 1.398 257 I CB 0.352 38.380 38.000 0.046 0.000 1.404 257 I HN 0.329 nan 8.210 nan 0.000 0.587 258 R N 7.619 128.150 120.500 0.052 0.000 2.483 258 R HA 0.378 4.718 4.340 -0.000 0.000 0.303 258 R C -1.135 175.199 176.300 0.058 0.000 0.987 258 R CA -0.926 55.209 56.100 0.058 0.000 0.881 258 R CB 1.669 31.997 30.300 0.046 0.000 1.177 258 R HN 0.541 nan 8.270 nan 0.000 0.451 259 M N 2.582 122.225 119.600 0.071 0.000 2.219 259 M HA 0.182 4.662 4.480 -0.000 0.000 0.353 259 M C 0.369 176.700 176.300 0.053 0.000 1.304 259 M CA -0.327 55.011 55.300 0.063 0.000 1.115 259 M CB 0.084 32.730 32.600 0.075 0.000 1.664 259 M HN 0.254 nan 8.290 nan 0.000 0.459 260 Q N 2.884 122.709 119.800 0.041 0.000 2.256 260 Q HA 0.517 4.857 4.340 -0.000 0.000 0.232 260 Q C -1.970 174.050 176.000 0.032 0.000 0.965 260 Q CA -1.234 54.589 55.803 0.034 0.000 0.908 260 Q CB -0.180 28.574 28.738 0.026 0.000 1.209 260 Q HN 0.412 nan 8.270 nan 0.000 0.489 261 P HA 0.000 nan 4.420 nan 0.000 0.216 261 P CA 0.000 63.114 63.100 0.024 0.000 0.800 261 P CB 0.000 31.711 31.700 0.019 0.000 0.726