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 1fm7_1_A DATA FIRST_RESID 4 DATA SEQUENCE SITAITVENL EYPAVVTSPV TGKSYFLGGA GERGLTIEGN FIKFTAIGVY DATA SEQUENCE LEDIAVASLA AKWKGKSSEE LLETLDFYRD IISGPFEKLI RGSKIRELSG DATA SEQUENCE PEYSRKVMEN CVAHLKSVGT YGDAEAEAMQ KFAEAFKPVN FPPGASVFYR DATA SEQUENCE QSPDGILGLS FSPDTSIPEK EAALIENKAV SSAVLETMIG EHAVSPDLKR DATA SEQUENCE CLAARLPALL NE 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.605 174.600 0.008 0.000 1.055 4 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 4 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 5 I N 3.541 124.119 120.570 0.014 0.000 2.396 5 I HA 0.430 4.598 4.170 -0.003 0.000 0.289 5 I C 0.629 176.786 176.117 0.067 0.000 1.056 5 I CA 0.467 61.792 61.300 0.043 0.000 1.365 5 I CB 1.291 39.329 38.000 0.064 0.000 1.407 5 I HN 0.594 nan 8.210 nan 0.000 0.509 6 T N 5.186 119.779 114.554 0.065 0.000 2.884 6 T HA 0.717 5.065 4.350 -0.003 0.000 0.277 6 T C 0.024 174.779 174.700 0.090 0.000 0.976 6 T CA -0.309 61.832 62.100 0.068 0.000 0.956 6 T CB 1.505 70.403 68.868 0.050 0.000 1.113 6 T HN 0.725 nan 8.240 nan 0.000 0.554 7 A N 0.677 123.553 122.820 0.093 0.000 2.269 7 A HA 0.820 5.138 4.320 -0.003 0.000 0.327 7 A C -0.433 177.211 177.584 0.101 0.000 1.112 7 A CA -1.028 51.081 52.037 0.121 0.000 0.865 7 A CB 0.372 19.450 19.000 0.129 0.000 1.227 7 A HN 0.868 nan 8.150 nan 0.000 0.498 8 I N -0.147 120.503 120.570 0.133 0.000 2.686 8 I HA 0.373 4.541 4.170 -0.003 0.000 0.295 8 I C -0.706 175.517 176.117 0.175 0.000 1.114 8 I CA -0.342 61.018 61.300 0.101 0.000 1.038 8 I CB 2.795 40.805 38.000 0.017 0.000 1.238 8 I HN 0.530 nan 8.210 nan 0.000 0.420 9 T N 4.707 119.339 114.554 0.130 0.000 2.792 9 T HA 0.519 4.867 4.350 -0.003 0.000 0.280 9 T C -0.550 174.227 174.700 0.128 0.000 0.990 9 T CA -0.470 61.723 62.100 0.154 0.000 0.960 9 T CB 1.795 70.723 68.868 0.101 0.000 0.939 9 T HN 0.188 nan 8.240 nan 0.000 0.439 10 V N 4.130 124.149 119.914 0.175 0.000 2.378 10 V HA 0.353 4.471 4.120 -0.003 0.000 0.288 10 V C 0.225 176.390 176.094 0.118 0.000 1.016 10 V CA -0.798 61.579 62.300 0.128 0.000 0.840 10 V CB 1.228 33.129 31.823 0.130 0.000 0.994 10 V HN 0.933 nan 8.190 nan 0.000 0.431 11 E N 4.168 124.417 120.200 0.082 0.000 2.269 11 E HA -0.278 4.070 4.350 -0.003 0.000 0.223 11 E C 0.825 177.457 176.600 0.055 0.000 1.244 11 E CA 1.042 57.479 56.400 0.062 0.000 0.713 11 E CB -1.064 28.672 29.700 0.059 0.000 1.178 11 E HN 0.993 nan 8.360 nan 0.000 0.370 12 N N -1.819 116.916 118.700 0.057 0.000 2.965 12 N HA -0.225 4.513 4.740 -0.003 0.000 0.232 12 N C -0.469 175.069 175.510 0.045 0.000 0.913 12 N CA 1.367 54.444 53.050 0.045 0.000 0.981 12 N CB -0.764 37.740 38.487 0.028 0.000 1.077 12 N HN 0.344 nan 8.380 nan 0.000 0.589 13 L N 1.159 122.424 121.223 0.069 0.000 2.260 13 L HA 0.323 4.661 4.340 -0.003 0.000 0.289 13 L C 0.690 177.601 176.870 0.069 0.000 1.057 13 L CA -0.215 54.649 54.840 0.039 0.000 0.811 13 L CB 1.245 43.343 42.059 0.064 0.000 1.184 13 L HN 0.130 nan 8.230 nan 0.000 0.429 14 E N 2.684 122.875 120.200 -0.015 0.000 2.266 14 E HA 0.254 4.602 4.350 -0.003 0.000 0.277 14 E C -1.632 174.924 176.600 -0.073 0.000 1.018 14 E CA -0.633 55.795 56.400 0.046 0.000 0.840 14 E CB 1.175 30.900 29.700 0.042 0.000 1.082 14 E HN 0.354 nan 8.360 nan 0.000 0.395 15 Y N 3.619 123.979 120.300 0.100 0.000 2.447 15 Y HA 0.282 4.830 4.550 -0.003 0.000 0.325 15 Y C -2.116 173.901 175.900 0.196 0.000 0.976 15 Y CA -2.242 55.959 58.100 0.168 0.000 1.280 15 Y CB 1.441 39.970 38.460 0.114 0.000 1.104 15 Y HN 0.430 nan 8.280 nan 0.000 0.486 16 P HA -0.050 nan 4.420 nan 0.000 0.267 16 P C 0.324 177.835 177.300 0.352 0.000 1.201 16 P CA 0.473 63.732 63.100 0.264 0.000 0.775 16 P CB 1.000 32.819 31.700 0.198 0.000 0.854 17 A N 1.789 124.763 122.820 0.257 0.000 2.015 17 A HA 0.076 4.394 4.320 -0.003 0.000 0.219 17 A C 0.687 178.486 177.584 0.358 0.000 1.163 17 A CA 1.517 53.709 52.037 0.258 0.000 0.646 17 A CB -0.255 18.850 19.000 0.175 0.000 0.806 17 A HN 0.405 nan 8.150 nan 0.000 0.448 18 V N -1.079 119.033 119.914 0.330 0.000 3.087 18 V HA 0.569 4.687 4.120 -0.003 0.000 0.306 18 V C -0.806 175.410 176.094 0.202 0.000 1.187 18 V CA -0.168 62.323 62.300 0.318 0.000 0.999 18 V CB 2.053 34.010 31.823 0.223 0.000 1.049 18 V HN 0.656 nan 8.190 nan 0.000 0.431 19 V N -0.032 119.970 119.914 0.146 0.000 3.188 19 V HA 0.902 5.020 4.120 -0.003 0.000 0.305 19 V C -0.803 175.368 176.094 0.128 0.000 1.232 19 V CA -0.498 61.824 62.300 0.037 0.000 1.043 19 V CB 2.327 34.030 31.823 -0.199 0.000 1.068 19 V HN 0.809 nan 8.190 nan 0.000 0.439 20 T N 1.829 116.429 114.554 0.077 0.000 2.879 20 T HA 0.536 4.884 4.350 -0.003 0.000 0.290 20 T C -0.358 174.389 174.700 0.078 0.000 0.993 20 T CA -0.210 61.944 62.100 0.091 0.000 0.975 20 T CB 1.451 70.336 68.868 0.029 0.000 0.981 20 T HN 1.122 nan 8.240 nan 0.000 0.439 21 S N 2.938 118.738 115.700 0.167 0.000 2.548 21 S HA 0.292 4.760 4.470 -0.003 0.000 0.277 21 S C -1.680 172.923 174.600 0.005 0.000 1.315 21 S CA -1.423 56.830 58.200 0.087 0.000 1.050 21 S CB 0.640 63.966 63.200 0.210 0.000 0.918 21 S HN 0.373 nan 8.310 nan 0.000 0.497 22 P HA 0.075 nan 4.420 nan 0.000 0.235 22 P C 1.105 178.378 177.300 -0.044 0.000 1.177 22 P CA 0.042 63.110 63.100 -0.054 0.000 0.785 22 P CB 0.217 31.865 31.700 -0.086 0.000 0.885 23 V N -0.292 119.596 119.914 -0.043 0.000 2.825 23 V HA -0.049 4.069 4.120 -0.003 0.000 0.246 23 V C 1.751 177.846 176.094 0.000 0.000 1.068 23 V CA 2.491 64.773 62.300 -0.030 0.000 1.088 23 V CB -0.738 31.057 31.823 -0.047 0.000 0.733 23 V HN 0.216 nan 8.190 nan 0.000 0.468 24 T N -4.452 110.117 114.554 0.026 0.000 2.964 24 T HA 0.357 4.705 4.350 -0.003 0.000 0.249 24 T C 1.647 176.356 174.700 0.014 0.000 1.000 24 T CA 0.941 63.063 62.100 0.036 0.000 0.992 24 T CB 0.712 69.629 68.868 0.083 0.000 1.087 24 T HN 1.233 nan 8.240 nan 0.000 0.489 25 G N 1.984 110.790 108.800 0.010 0.000 2.176 25 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.253 25 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.253 25 G C -0.010 174.865 174.900 -0.040 0.000 0.979 25 G CA 0.270 45.364 45.100 -0.010 0.000 0.641 25 G HN 0.692 nan 8.290 nan 0.000 0.530 26 K N 0.625 120.980 120.400 -0.074 0.000 2.090 26 K HA 0.623 4.941 4.320 -0.003 0.000 0.250 26 K C 0.468 176.853 176.600 -0.359 0.000 1.004 26 K CA 0.173 56.325 56.287 -0.224 0.000 0.919 26 K CB 1.180 33.491 32.500 -0.314 0.000 1.045 26 K HN 0.421 nan 8.250 nan 0.000 0.471 27 S N 0.429 115.875 115.700 -0.424 0.000 2.532 27 S HA 0.601 5.069 4.470 -0.003 0.000 0.301 27 S C -1.171 173.163 174.600 -0.443 0.000 1.083 27 S CA -0.922 57.102 58.200 -0.294 0.000 1.025 27 S CB 0.504 63.666 63.200 -0.063 0.000 1.056 27 S HN 0.461 nan 8.310 nan 0.000 0.494 28 Y N 0.545 120.904 120.300 0.099 0.000 2.576 28 Y HA 0.708 5.256 4.550 -0.004 0.000 0.346 28 Y C -0.415 175.656 175.900 0.284 0.000 1.018 28 Y CA -1.842 56.342 58.100 0.140 0.000 1.050 28 Y CB 1.041 39.562 38.460 0.102 0.000 1.280 28 Y HN 0.834 nan 8.280 nan 0.000 0.474 29 F N 0.177 120.359 119.950 0.387 0.000 2.492 29 F HA 0.702 5.227 4.527 -0.003 0.000 0.327 29 F C -0.902 175.048 175.800 0.250 0.000 1.079 29 F CA -1.667 56.511 58.000 0.296 0.000 0.967 29 F CB 0.841 39.920 39.000 0.133 0.000 1.169 29 F HN 0.329 nan 8.300 nan 0.000 0.472 30 L N 3.977 125.313 121.223 0.187 0.000 2.500 30 L HA 0.367 4.705 4.340 -0.003 0.000 0.272 30 L C 1.028 177.815 176.870 -0.139 0.000 1.149 30 L CA 0.603 55.236 54.840 -0.345 0.000 0.897 30 L CB 0.576 42.498 42.059 -0.229 0.000 1.178 30 L HN 0.980 nan 8.230 nan 0.000 0.473 31 G N 3.281 111.897 108.800 -0.306 0.000 2.492 31 G HA2 0.444 4.402 3.960 -0.003 0.000 0.214 31 G HA3 0.444 4.402 3.960 -0.003 0.000 0.214 31 G C 0.499 175.351 174.900 -0.080 0.000 1.147 31 G CA 0.558 45.590 45.100 -0.112 0.000 0.809 31 G HN 1.075 nan 8.290 nan 0.000 0.533 32 G N -1.853 106.834 108.800 -0.189 0.000 2.377 32 G HA2 0.649 4.607 3.960 -0.003 0.000 0.297 32 G HA3 0.649 4.607 3.960 -0.003 0.000 0.297 32 G C -1.472 173.265 174.900 -0.272 0.000 1.547 32 G CA 0.171 45.174 45.100 -0.161 0.000 0.833 32 G HN 0.894 nan 8.290 nan 0.000 0.583 33 A N -0.911 121.751 122.820 -0.263 0.000 2.479 33 A HA 1.114 5.432 4.320 -0.003 0.000 0.296 33 A C 0.323 177.772 177.584 -0.225 0.000 1.121 33 A CA 0.217 52.021 52.037 -0.388 0.000 0.743 33 A CB 1.859 20.531 19.000 -0.547 0.000 1.323 33 A HN 2.517 nan 8.150 nan 0.000 0.415 34 G N -0.644 108.034 108.800 -0.203 0.000 2.494 34 G HA2 0.607 4.565 3.960 -0.003 0.000 0.308 34 G HA3 0.607 4.565 3.960 -0.003 0.000 0.308 34 G C -1.658 173.230 174.900 -0.020 0.000 1.263 34 G CA -0.017 45.030 45.100 -0.088 0.000 0.840 34 G HN 1.152 nan 8.290 nan 0.000 0.479 35 E N -0.771 119.456 120.200 0.044 0.000 2.383 35 E HA 0.822 5.170 4.350 -0.003 0.000 0.275 35 E C -1.193 175.540 176.600 0.221 0.000 0.918 35 E CA -1.107 55.379 56.400 0.143 0.000 0.764 35 E CB 2.811 32.634 29.700 0.205 0.000 1.252 35 E HN 0.304 nan 8.360 nan 0.000 0.449 36 R N -0.153 120.504 120.500 0.262 0.000 2.888 36 R HA 0.893 5.231 4.340 -0.003 0.000 0.266 36 R C -0.430 176.047 176.300 0.294 0.000 1.020 36 R CA -0.072 56.205 56.100 0.295 0.000 0.963 36 R CB 2.052 32.453 30.300 0.169 0.000 1.197 36 R HN 0.867 nan 8.270 nan 0.000 0.481 37 G N -0.147 108.794 108.800 0.234 0.000 2.392 37 G HA2 0.316 4.274 3.960 -0.003 0.000 0.260 37 G HA3 0.316 4.274 3.960 -0.003 0.000 0.260 37 G C -1.932 172.971 174.900 0.005 0.000 1.226 37 G CA -0.735 44.408 45.100 0.071 0.000 0.913 37 G HN 0.331 nan 8.290 nan 0.000 0.483 38 L N 0.239 121.425 121.223 -0.062 0.000 2.370 38 L HA 0.639 4.977 4.340 -0.003 0.000 0.266 38 L C -0.431 176.461 176.870 0.036 0.000 1.002 38 L CA -0.826 54.002 54.840 -0.019 0.000 0.818 38 L CB 2.604 44.611 42.059 -0.088 0.000 1.325 38 L HN 0.458 nan 8.230 nan 0.000 0.418 39 T N 3.903 118.522 114.554 0.108 0.000 2.753 39 T HA 0.554 4.902 4.350 -0.003 0.000 0.297 39 T C -0.138 174.604 174.700 0.071 0.000 0.981 39 T CA -0.159 62.025 62.100 0.140 0.000 0.956 39 T CB 0.243 69.207 68.868 0.160 0.000 0.936 39 T HN 0.234 nan 8.240 nan 0.000 0.463 40 I N 3.188 123.794 120.570 0.061 0.000 2.382 40 I HA 0.304 4.472 4.170 -0.003 0.000 0.286 40 I C 0.121 176.261 176.117 0.040 0.000 1.002 40 I CA -0.710 60.615 61.300 0.041 0.000 1.135 40 I CB 1.332 39.356 38.000 0.039 0.000 1.288 40 I HN 0.606 nan 8.210 nan 0.000 0.448 41 E N 4.560 124.779 120.200 0.031 0.000 2.320 41 E HA -0.237 4.111 4.350 -0.003 0.000 0.234 41 E C 1.102 177.723 176.600 0.034 0.000 1.183 41 E CA 0.926 57.342 56.400 0.027 0.000 0.713 41 E CB -1.407 28.307 29.700 0.022 0.000 1.226 41 E HN 1.215 nan 8.360 nan 0.000 0.382 42 G N 0.101 108.926 108.800 0.042 0.000 2.175 42 G HA2 -0.345 3.613 3.960 -0.003 0.000 0.265 42 G HA3 -0.345 3.613 3.960 -0.003 0.000 0.265 42 G C 0.103 175.045 174.900 0.070 0.000 0.979 42 G CA 0.544 45.674 45.100 0.049 0.000 0.663 42 G HN 0.378 nan 8.290 nan 0.000 0.533 43 N N -0.247 118.500 118.700 0.078 0.000 2.408 43 N HA 0.458 5.196 4.740 -0.003 0.000 0.280 43 N C -1.056 174.543 175.510 0.148 0.000 1.002 43 N CA -0.498 52.611 53.050 0.098 0.000 0.907 43 N CB 1.268 39.790 38.487 0.058 0.000 1.161 43 N HN 0.090 nan 8.380 nan 0.000 0.488 44 F N 4.161 124.129 119.950 0.029 0.000 2.444 44 F HA 0.318 4.843 4.527 -0.003 0.000 0.360 44 F C -0.319 175.513 175.800 0.054 0.000 1.106 44 F CA -0.680 57.346 58.000 0.043 0.000 1.170 44 F CB 0.310 39.328 39.000 0.030 0.000 1.113 44 F HN 0.287 nan 8.300 nan 0.000 0.521 45 I N 6.871 127.139 120.570 -0.503 0.000 2.330 45 I HA 0.230 4.397 4.170 -0.003 0.000 0.289 45 I C -0.049 175.705 176.117 -0.605 0.000 1.001 45 I CA -0.805 60.261 61.300 -0.388 0.000 1.193 45 I CB 1.139 39.104 38.000 -0.057 0.000 1.345 45 I HN 0.504 nan 8.210 nan 0.000 0.461 46 K N 5.103 125.164 120.400 -0.565 0.000 2.350 46 K HA 0.264 4.582 4.320 -0.003 0.000 0.279 46 K C -0.123 176.270 176.600 -0.345 0.000 1.027 46 K CA 0.267 56.333 56.287 -0.368 0.000 0.969 46 K CB 1.186 33.596 32.500 -0.149 0.000 0.954 46 K HN 0.381 nan 8.250 nan 0.000 0.474 47 F N -0.319 119.564 119.950 -0.112 0.000 2.658 47 F HA 0.015 4.540 4.527 -0.004 0.000 0.293 47 F C 0.955 176.763 175.800 0.013 0.000 0.986 47 F CA -0.054 57.925 58.000 -0.036 0.000 1.182 47 F CB 0.872 39.860 39.000 -0.020 0.000 0.965 47 F HN 0.580 nan 8.300 nan 0.000 0.659 48 T N -1.429 113.255 114.554 0.216 0.000 2.841 48 T HA 0.851 5.199 4.350 -0.003 0.000 0.296 48 T C -0.952 173.835 174.700 0.144 0.000 1.166 48 T CA -0.718 61.473 62.100 0.152 0.000 1.007 48 T CB 1.876 70.845 68.868 0.169 0.000 1.253 48 T HN 0.133 nan 8.240 nan 0.000 0.511 49 A N 0.864 123.766 122.820 0.136 0.000 2.374 49 A HA 0.884 5.202 4.320 -0.003 0.000 0.317 49 A C -0.819 176.860 177.584 0.159 0.000 1.094 49 A CA -1.025 51.107 52.037 0.159 0.000 0.765 49 A CB 0.802 19.950 19.000 0.247 0.000 1.268 49 A HN 0.900 nan 8.150 nan 0.000 0.438 50 I N 1.032 121.623 120.570 0.035 0.000 2.582 50 I HA 0.591 4.759 4.170 -0.003 0.000 0.292 50 I C 0.288 176.210 176.117 -0.326 0.000 1.066 50 I CA -0.563 60.725 61.300 -0.020 0.000 1.053 50 I CB 2.643 40.646 38.000 0.006 0.000 1.241 50 I HN 0.767 nan 8.210 nan 0.000 0.421 51 G N 4.770 113.406 108.800 -0.273 0.000 2.643 51 G HA2 0.638 4.596 3.960 -0.003 0.000 0.305 51 G HA3 0.638 4.596 3.960 -0.003 0.000 0.305 51 G C -1.372 173.447 174.900 -0.135 0.000 1.387 51 G CA -0.404 44.405 45.100 -0.485 0.000 0.982 51 G HN 0.294 nan 8.290 nan 0.000 0.501 52 V N 2.592 122.357 119.914 -0.247 0.000 2.357 52 V HA 0.395 4.513 4.120 -0.003 0.000 0.284 52 V C -0.988 174.938 176.094 -0.279 0.000 1.018 52 V CA -0.788 61.430 62.300 -0.138 0.000 0.841 52 V CB 0.588 32.346 31.823 -0.108 0.000 0.991 52 V HN 0.646 nan 8.190 nan 0.000 0.437 53 Y N 4.642 124.889 120.300 -0.089 0.000 2.361 53 Y HA 0.674 5.223 4.550 -0.003 0.000 0.332 53 Y C 0.127 175.921 175.900 -0.176 0.000 1.101 53 Y CA -0.730 57.280 58.100 -0.149 0.000 1.137 53 Y CB 1.625 40.018 38.460 -0.112 0.000 1.207 53 Y HN 0.414 nan 8.280 nan 0.000 0.463 54 L N 2.374 123.417 121.223 -0.299 0.000 2.346 54 L HA 0.396 4.734 4.340 -0.003 0.000 0.276 54 L C -0.078 176.712 176.870 -0.133 0.000 1.006 54 L CA -1.026 53.633 54.840 -0.301 0.000 0.817 54 L CB 1.900 43.542 42.059 -0.696 0.000 1.272 54 L HN 0.625 nan 8.230 nan 0.000 0.421 55 E N 1.704 122.011 120.200 0.178 0.000 2.452 55 E HA -0.105 4.243 4.350 -0.003 0.000 0.261 55 E C 0.399 177.043 176.600 0.075 0.000 0.987 55 E CA -0.306 56.132 56.400 0.064 0.000 0.926 55 E CB 0.928 30.692 29.700 0.108 0.000 0.934 55 E HN 0.679 nan 8.360 nan 0.000 0.452 56 D N 5.084 125.559 120.400 0.125 0.000 2.191 56 D HA -0.298 4.340 4.640 -0.003 0.000 0.195 56 D C 1.715 178.077 176.300 0.104 0.000 1.003 56 D CA 2.087 56.220 54.000 0.221 0.000 0.867 56 D CB -0.786 40.075 40.800 0.101 0.000 0.926 56 D HN 0.690 nan 8.370 nan 0.000 0.450 57 I N -2.931 117.664 120.570 0.043 0.000 3.083 57 I HA 0.091 4.259 4.170 -0.003 0.000 0.273 57 I C 2.106 178.206 176.117 -0.030 0.000 1.297 57 I CA 0.784 62.103 61.300 0.031 0.000 1.452 57 I CB -0.481 37.561 38.000 0.070 0.000 1.078 57 I HN 0.011 nan 8.210 nan 0.000 0.484 58 A N 1.597 124.286 122.820 -0.218 0.000 2.019 58 A HA -0.060 4.258 4.320 -0.003 0.000 0.219 58 A C 2.356 179.790 177.584 -0.250 0.000 1.164 58 A CA 1.846 53.430 52.037 -0.755 0.000 0.644 58 A CB -0.835 17.334 19.000 -1.385 0.000 0.805 58 A HN 0.382 nan 8.150 nan 0.000 0.449 59 V N -0.139 119.737 119.914 -0.062 0.000 2.295 59 V HA -0.258 3.860 4.120 -0.003 0.000 0.246 59 V C 3.030 179.131 176.094 0.012 0.000 1.049 59 V CA 1.961 64.243 62.300 -0.030 0.000 1.024 59 V CB -1.394 30.364 31.823 -0.107 0.000 0.648 59 V HN 0.591 nan 8.190 nan 0.000 0.447 60 A N -0.468 122.360 122.820 0.014 0.000 1.902 60 A HA -0.233 4.085 4.320 -0.003 0.000 0.217 60 A C 2.569 180.199 177.584 0.077 0.000 1.181 60 A CA 2.230 54.289 52.037 0.038 0.000 0.623 60 A CB -0.788 18.233 19.000 0.035 0.000 0.818 60 A HN 0.487 nan 8.150 nan 0.000 0.443 61 S N -0.578 115.190 115.700 0.114 0.000 2.368 61 S HA -0.069 4.399 4.470 -0.003 0.000 0.225 61 S C 1.841 176.573 174.600 0.219 0.000 1.030 61 S CA 1.480 59.797 58.200 0.195 0.000 0.999 61 S CB -0.404 63.014 63.200 0.364 0.000 0.844 61 S HN 0.483 nan 8.310 nan 0.000 0.459 62 L N 0.938 122.301 121.223 0.234 0.000 2.341 62 L HA 0.159 4.496 4.340 -0.003 0.000 0.214 62 L C 2.836 179.877 176.870 0.284 0.000 1.115 62 L CA 0.653 55.709 54.840 0.360 0.000 0.820 62 L CB -0.615 41.667 42.059 0.372 0.000 0.944 62 L HN 0.371 nan 8.230 nan 0.000 0.452 63 A N 0.829 123.742 122.820 0.154 0.000 1.873 63 A HA -0.303 4.014 4.320 -0.003 0.000 0.218 63 A C 2.591 180.194 177.584 0.032 0.000 1.193 63 A CA 2.150 54.241 52.037 0.091 0.000 0.629 63 A CB -0.875 18.153 19.000 0.047 0.000 0.826 63 A HN 0.393 nan 8.150 nan 0.000 0.447 64 A N -0.254 122.570 122.820 0.006 0.000 1.870 64 A HA -0.303 4.015 4.320 -0.003 0.000 0.219 64 A C 2.121 179.606 177.584 -0.165 0.000 1.224 64 A CA 2.410 54.412 52.037 -0.058 0.000 0.650 64 A CB -0.632 18.343 19.000 -0.043 0.000 0.836 64 A HN 0.591 nan 8.150 nan 0.000 0.454 65 K N -2.626 117.583 120.400 -0.319 0.000 2.243 65 K HA -0.036 4.282 4.320 -0.003 0.000 0.201 65 K C 1.322 177.381 176.600 -0.901 0.000 1.051 65 K CA 1.112 56.959 56.287 -0.734 0.000 0.970 65 K CB -0.041 31.776 32.500 -1.138 0.000 0.755 65 K HN 0.789 nan 8.250 nan 0.000 0.465 66 W N 1.483 122.819 121.300 0.061 0.000 3.008 66 W HA 0.223 4.881 4.660 -0.004 0.000 0.355 66 W C 0.295 176.805 176.519 -0.016 0.000 1.095 66 W CA -0.897 56.466 57.345 0.029 0.000 1.738 66 W CB 0.524 30.053 29.460 0.114 0.000 1.091 66 W HN -0.224 nan 8.180 nan 0.000 0.574 67 K N 1.031 121.499 120.400 0.113 0.000 2.436 67 K HA 0.259 4.577 4.320 -0.003 0.000 0.275 67 K C 1.323 177.941 176.600 0.030 0.000 0.999 67 K CA 1.300 57.624 56.287 0.061 0.000 0.980 67 K CB 0.494 33.009 32.500 0.025 0.000 0.919 67 K HN 0.203 nan 8.250 nan 0.000 0.484 68 G N 2.419 111.230 108.800 0.018 0.000 2.184 68 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.264 68 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.264 68 G C -0.255 174.649 174.900 0.006 0.000 0.975 68 G CA 0.223 45.326 45.100 0.004 0.000 0.642 68 G HN 0.527 nan 8.290 nan 0.000 0.536 69 K N 1.142 121.554 120.400 0.020 0.000 2.118 69 K HA 0.568 4.886 4.320 -0.003 0.000 0.267 69 K C 0.808 177.387 176.600 -0.036 0.000 0.991 69 K CA 0.205 56.499 56.287 0.011 0.000 0.916 69 K CB 1.545 34.083 32.500 0.063 0.000 1.041 69 K HN 0.553 nan 8.250 nan 0.000 0.455 70 S N 0.143 115.819 115.700 -0.041 0.000 2.610 70 S HA 0.133 4.601 4.470 -0.003 0.000 0.273 70 S C 1.150 175.697 174.600 -0.089 0.000 1.274 70 S CA -0.554 57.614 58.200 -0.052 0.000 1.023 70 S CB 1.362 64.542 63.200 -0.032 0.000 0.962 70 S HN 0.446 nan 8.310 nan 0.000 0.523 71 S N 2.000 117.651 115.700 -0.082 0.000 2.372 71 S HA -0.201 4.267 4.470 -0.003 0.000 0.227 71 S C 1.702 176.254 174.600 -0.081 0.000 1.044 71 S CA 2.128 60.272 58.200 -0.095 0.000 1.050 71 S CB -0.693 62.475 63.200 -0.052 0.000 0.901 71 S HN 0.888 nan 8.310 nan 0.000 0.447 72 E N 1.182 121.352 120.200 -0.049 0.000 2.085 72 E HA -0.142 4.206 4.350 -0.003 0.000 0.194 72 E C 2.010 178.590 176.600 -0.034 0.000 0.994 72 E CA 1.092 57.474 56.400 -0.030 0.000 0.801 72 E CB -0.234 29.454 29.700 -0.019 0.000 0.743 72 E HN 0.597 nan 8.360 nan 0.000 0.453 73 E N 0.261 120.433 120.200 -0.047 0.000 2.077 73 E HA -0.145 4.203 4.350 -0.003 0.000 0.193 73 E C 1.937 178.489 176.600 -0.080 0.000 0.989 73 E CA 0.779 57.158 56.400 -0.036 0.000 0.800 73 E CB -0.024 29.663 29.700 -0.021 0.000 0.746 73 E HN 0.207 nan 8.360 nan 0.000 0.452 74 L N 0.377 121.470 121.223 -0.217 0.000 2.017 74 L HA -0.188 4.150 4.340 -0.003 0.000 0.208 74 L C 2.595 179.359 176.870 -0.175 0.000 1.073 74 L CA 0.449 54.990 54.840 -0.498 0.000 0.745 74 L CB -0.443 40.994 42.059 -1.036 0.000 0.894 74 L HN 0.258 nan 8.230 nan 0.000 0.432 75 L N 0.767 121.980 121.223 -0.016 0.000 2.189 75 L HA -0.229 4.109 4.340 -0.003 0.000 0.214 75 L C 2.240 179.215 176.870 0.174 0.000 1.097 75 L CA 1.902 56.850 54.840 0.182 0.000 0.764 75 L CB -0.500 41.604 42.059 0.075 0.000 0.900 75 L HN 0.447 nan 8.230 nan 0.000 0.436 76 E N -2.956 117.301 120.200 0.094 0.000 2.481 76 E HA 0.098 4.446 4.350 -0.003 0.000 0.198 76 E C -0.035 176.628 176.600 0.104 0.000 1.027 76 E CA 0.089 56.535 56.400 0.077 0.000 0.900 76 E CB -0.226 29.498 29.700 0.040 0.000 0.993 76 E HN 0.281 nan 8.360 nan 0.000 0.482 77 T N 1.910 116.545 114.554 0.133 0.000 2.762 77 T HA 0.264 4.612 4.350 -0.003 0.000 0.303 77 T C 1.056 175.881 174.700 0.207 0.000 0.977 77 T CA -0.415 61.769 62.100 0.140 0.000 0.961 77 T CB 0.960 69.890 68.868 0.103 0.000 0.944 77 T HN 0.115 nan 8.240 nan 0.000 0.481 78 L N 1.847 123.178 121.223 0.181 0.000 2.083 78 L HA -0.115 4.223 4.340 -0.003 0.000 0.209 78 L C 2.449 179.411 176.870 0.154 0.000 1.083 78 L CA 1.210 56.158 54.840 0.179 0.000 0.752 78 L CB -0.290 41.816 42.059 0.078 0.000 0.899 78 L HN 0.558 nan 8.230 nan 0.000 0.433 79 D N -0.012 120.487 120.400 0.164 0.000 2.182 79 D HA -0.271 4.367 4.640 -0.003 0.000 0.201 79 D C 1.998 178.359 176.300 0.102 0.000 0.986 79 D CA 1.063 55.191 54.000 0.214 0.000 0.847 79 D CB -0.062 40.970 40.800 0.386 0.000 0.942 79 D HN 0.297 nan 8.370 nan 0.000 0.467 80 F N -0.482 119.182 119.950 -0.477 0.000 2.134 80 F HA -0.232 4.293 4.527 -0.003 0.000 0.299 80 F C 1.640 176.983 175.800 -0.762 0.000 1.097 80 F CA 1.357 58.598 58.000 -1.266 0.000 1.264 80 F CB -0.304 37.713 39.000 -1.638 0.000 1.001 80 F HN 0.003 nan 8.300 nan 0.000 0.479 81 Y N 0.273 120.296 120.300 -0.461 0.000 2.373 81 Y HA -0.035 4.513 4.550 -0.004 0.000 0.293 81 Y C 2.495 178.224 175.900 -0.285 0.000 1.129 81 Y CA 1.074 58.907 58.100 -0.443 0.000 1.226 81 Y CB -0.466 37.861 38.460 -0.221 0.000 1.000 81 Y HN -0.063 nan 8.280 nan 0.000 0.549 82 R N 0.009 120.472 120.500 -0.061 0.000 2.092 82 R HA -0.144 4.194 4.340 -0.003 0.000 0.231 82 R C 1.329 177.604 176.300 -0.042 0.000 1.119 82 R CA 1.495 57.583 56.100 -0.020 0.000 0.970 82 R CB -0.243 30.081 30.300 0.040 0.000 0.864 82 R HN 0.348 nan 8.270 nan 0.000 0.440 83 D N 0.583 120.953 120.400 -0.049 0.000 2.183 83 D HA -0.072 4.566 4.640 -0.003 0.000 0.203 83 D C 1.873 178.157 176.300 -0.025 0.000 0.969 83 D CA 0.917 54.934 54.000 0.029 0.000 0.842 83 D CB 0.028 40.974 40.800 0.244 0.000 0.957 83 D HN 0.227 nan 8.370 nan 0.000 0.484 84 I N 0.475 120.941 120.570 -0.172 0.000 2.286 84 I HA -0.172 3.996 4.170 -0.003 0.000 0.245 84 I C 2.317 178.413 176.117 -0.035 0.000 1.104 84 I CA 0.598 61.869 61.300 -0.049 0.000 1.397 84 I CB -0.015 37.818 38.000 -0.277 0.000 1.072 84 I HN -0.066 nan 8.210 nan 0.000 0.417 85 I N -0.061 120.457 120.570 -0.087 0.000 2.202 85 I HA -0.218 3.950 4.170 -0.003 0.000 0.242 85 I C 1.804 177.852 176.117 -0.115 0.000 1.091 85 I CA 1.360 62.612 61.300 -0.080 0.000 1.368 85 I CB -0.144 37.813 38.000 -0.071 0.000 1.058 85 I HN 0.060 nan 8.210 nan 0.000 0.410 86 S N 0.289 115.914 115.700 -0.126 0.000 2.568 86 S HA 0.250 4.718 4.470 -0.003 0.000 0.232 86 S C 0.764 175.216 174.600 -0.247 0.000 0.975 86 S CA -0.230 57.884 58.200 -0.143 0.000 0.949 86 S CB 0.212 63.373 63.200 -0.066 0.000 0.829 86 S HN 0.451 nan 8.310 nan 0.000 0.479 87 G N 3.330 111.864 108.800 -0.442 0.000 2.554 87 G HA2 0.242 4.200 3.960 -0.003 0.000 0.238 87 G HA3 0.242 4.200 3.960 -0.003 0.000 0.238 87 G C -2.215 172.147 174.900 -0.897 0.000 1.259 87 G CA -1.056 43.618 45.100 -0.709 0.000 0.843 87 G HN 0.088 nan 8.290 nan 0.000 0.582 88 P HA 0.170 nan 4.420 nan 0.000 0.232 88 P C -1.076 176.197 177.300 -0.046 0.000 1.738 88 P CA 0.147 63.134 63.100 -0.187 0.000 0.948 88 P CB -0.916 30.784 31.700 -0.000 0.000 1.943 89 F N -3.035 116.952 119.950 0.061 0.000 2.719 89 F HA 0.542 5.066 4.527 -0.004 0.000 0.309 89 F C -0.564 175.289 175.800 0.088 0.000 1.138 89 F CA -1.942 56.101 58.000 0.072 0.000 0.943 89 F CB 0.834 39.883 39.000 0.082 0.000 1.304 89 F HN -0.237 nan 8.300 nan 0.000 0.445 90 E N 1.153 121.578 120.200 0.374 0.000 2.366 90 E HA 0.458 4.806 4.350 -0.003 0.000 0.266 90 E C -1.317 175.542 176.600 0.432 0.000 1.051 90 E CA -0.556 56.042 56.400 0.331 0.000 0.884 90 E CB 0.969 30.883 29.700 0.357 0.000 1.006 90 E HN 0.571 nan 8.360 nan 0.000 0.417 91 K N 2.372 122.940 120.400 0.281 0.000 2.316 91 K HA 0.482 4.800 4.320 -0.003 0.000 0.251 91 K C -1.384 175.277 176.600 0.102 0.000 0.934 91 K CA -0.743 55.674 56.287 0.216 0.000 0.802 91 K CB 1.682 34.275 32.500 0.155 0.000 1.171 91 K HN 0.199 nan 8.250 nan 0.000 0.426 92 L N 3.580 124.807 121.223 0.007 0.000 2.376 92 L HA 0.574 4.912 4.340 -0.003 0.000 0.275 92 L C -1.648 175.302 176.870 0.133 0.000 0.987 92 L CA -0.422 54.385 54.840 -0.055 0.000 0.828 92 L CB 0.998 42.745 42.059 -0.519 0.000 1.249 92 L HN 0.640 nan 8.230 nan 0.000 0.409 93 I N 5.018 125.706 120.570 0.195 0.000 2.378 93 I HA 0.524 4.692 4.170 -0.003 0.000 0.291 93 I C -0.157 176.076 176.117 0.193 0.000 0.992 93 I CA -0.635 60.799 61.300 0.223 0.000 1.154 93 I CB 1.458 39.593 38.000 0.225 0.000 1.315 93 I HN 0.497 nan 8.210 nan 0.000 0.448 94 R N 5.077 125.655 120.500 0.130 0.000 2.320 94 R HA 0.490 4.828 4.340 -0.003 0.000 0.319 94 R C -0.579 175.711 176.300 -0.018 0.000 0.969 94 R CA -0.455 55.528 56.100 -0.196 0.000 0.857 94 R CB 1.611 31.747 30.300 -0.272 0.000 1.160 94 R HN 0.862 nan 8.270 nan 0.000 0.491 95 G N 2.014 110.747 108.800 -0.111 0.000 2.319 95 G HA2 0.326 4.284 3.960 -0.003 0.000 0.308 95 G HA3 0.326 4.284 3.960 -0.003 0.000 0.308 95 G C -0.827 173.968 174.900 -0.174 0.000 1.117 95 G CA -0.193 44.886 45.100 -0.034 0.000 0.903 95 G HN 0.491 nan 8.290 nan 0.000 0.436 96 S N 1.365 117.035 115.700 -0.049 0.000 2.473 96 S HA 0.445 4.913 4.470 -0.003 0.000 0.307 96 S C -0.101 174.479 174.600 -0.033 0.000 1.094 96 S CA -0.756 57.398 58.200 -0.077 0.000 1.070 96 S CB 1.698 64.860 63.200 -0.063 0.000 1.019 96 S HN 0.477 nan 8.310 nan 0.000 0.480 97 K N 2.027 122.399 120.400 -0.048 0.000 2.298 97 K HA 0.373 4.690 4.320 -0.003 0.000 0.280 97 K C 0.659 177.276 176.600 0.028 0.000 1.032 97 K CA 0.015 56.305 56.287 0.005 0.000 0.958 97 K CB 0.299 32.821 32.500 0.037 0.000 0.978 97 K HN 0.516 nan 8.250 nan 0.000 0.472 98 I N 1.209 121.795 120.570 0.027 0.000 2.810 98 I HA 0.043 4.211 4.170 -0.003 0.000 0.262 98 I C 0.454 176.538 176.117 -0.055 0.000 1.131 98 I CA 0.373 61.666 61.300 -0.013 0.000 1.453 98 I CB 0.320 38.302 38.000 -0.030 0.000 1.161 98 I HN 0.320 nan 8.210 nan 0.000 0.444 99 R N 1.413 121.872 120.500 -0.069 0.000 2.637 99 R HA 0.284 4.622 4.340 -0.003 0.000 0.291 99 R C -0.376 175.965 176.300 0.068 0.000 0.963 99 R CA -0.633 55.409 56.100 -0.097 0.000 0.901 99 R CB 2.010 32.071 30.300 -0.398 0.000 1.160 99 R HN 0.035 nan 8.270 nan 0.000 0.457 100 E N 3.611 123.855 120.200 0.074 0.000 2.417 100 E HA 0.066 4.414 4.350 -0.003 0.000 0.261 100 E C -1.073 175.644 176.600 0.195 0.000 1.000 100 E CA 0.210 56.687 56.400 0.128 0.000 0.919 100 E CB 0.488 30.239 29.700 0.085 0.000 0.955 100 E HN 0.330 nan 8.360 nan 0.000 0.455 101 L N 3.836 125.205 121.223 0.243 0.000 2.408 101 L HA 0.319 4.656 4.340 -0.003 0.000 0.268 101 L C 0.020 177.070 176.870 0.300 0.000 0.986 101 L CA -0.953 54.050 54.840 0.272 0.000 0.820 101 L CB 2.132 44.380 42.059 0.315 0.000 1.303 101 L HN 0.645 nan 8.230 nan 0.000 0.411 102 S N 0.693 116.524 115.700 0.219 0.000 2.624 102 S HA 0.306 4.774 4.470 -0.003 0.000 0.263 102 S C 1.190 175.963 174.600 0.287 0.000 1.287 102 S CA -0.027 58.272 58.200 0.165 0.000 0.990 102 S CB 1.438 64.693 63.200 0.090 0.000 0.950 102 S HN 0.788 nan 8.310 nan 0.000 0.561 103 G N 1.068 109.981 108.800 0.188 0.000 2.459 103 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.217 103 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.217 103 G C -1.080 174.024 174.900 0.339 0.000 1.183 103 G CA 0.854 46.176 45.100 0.370 0.000 0.776 103 G HN 0.655 nan 8.290 nan 0.000 0.552 104 P HA 0.010 nan 4.420 nan 0.000 0.217 104 P C 1.633 178.981 177.300 0.081 0.000 1.150 104 P CA 1.193 64.366 63.100 0.121 0.000 0.832 104 P CB 0.062 31.813 31.700 0.084 0.000 0.787 105 E N -1.647 118.618 120.200 0.108 0.000 2.031 105 E HA -0.226 4.122 4.350 -0.003 0.000 0.193 105 E C 2.017 178.643 176.600 0.043 0.000 0.994 105 E CA 1.059 57.499 56.400 0.066 0.000 0.800 105 E CB -0.673 29.082 29.700 0.092 0.000 0.752 105 E HN 0.275 nan 8.360 nan 0.000 0.447 106 Y N 1.770 122.083 120.300 0.022 0.000 2.114 106 Y HA -0.261 4.287 4.550 -0.003 0.000 0.284 106 Y C 2.601 178.425 175.900 -0.126 0.000 1.143 106 Y CA 1.949 60.026 58.100 -0.038 0.000 1.135 106 Y CB -0.485 37.979 38.460 0.007 0.000 0.980 106 Y HN 0.041 nan 8.280 nan 0.000 0.499 107 S N 0.687 116.216 115.700 -0.286 0.000 2.399 107 S HA -0.252 4.216 4.470 -0.003 0.000 0.231 107 S C 2.203 176.646 174.600 -0.262 0.000 1.022 107 S CA 1.084 59.003 58.200 -0.468 0.000 0.983 107 S CB -0.749 62.135 63.200 -0.528 0.000 0.803 107 S HN 0.626 nan 8.310 nan 0.000 0.480 108 R N 1.819 122.218 120.500 -0.169 0.000 2.094 108 R HA -0.162 4.176 4.340 -0.003 0.000 0.239 108 R C 2.481 178.679 176.300 -0.170 0.000 1.137 108 R CA 1.922 57.948 56.100 -0.123 0.000 0.943 108 R CB -0.405 29.843 30.300 -0.088 0.000 0.850 108 R HN 0.516 nan 8.270 nan 0.000 0.433 109 K N 0.035 120.300 120.400 -0.225 0.000 2.097 109 K HA -0.077 4.241 4.320 -0.003 0.000 0.205 109 K C 1.986 178.436 176.600 -0.249 0.000 1.050 109 K CA 1.392 57.544 56.287 -0.224 0.000 0.938 109 K CB 0.096 32.453 32.500 -0.239 0.000 0.718 109 K HN 0.132 nan 8.250 nan 0.000 0.442 110 V N 1.752 121.463 119.914 -0.338 0.000 2.295 110 V HA -0.297 3.821 4.120 -0.003 0.000 0.246 110 V C 2.404 178.338 176.094 -0.267 0.000 1.049 110 V CA 1.920 64.038 62.300 -0.304 0.000 1.024 110 V CB -0.380 31.248 31.823 -0.325 0.000 0.648 110 V HN 0.389 nan 8.190 nan 0.000 0.447 111 M N -0.745 118.703 119.600 -0.254 0.000 2.159 111 M HA -0.207 4.271 4.480 -0.003 0.000 0.263 111 M C 2.186 178.362 176.300 -0.206 0.000 1.063 111 M CA 1.793 56.932 55.300 -0.267 0.000 1.110 111 M CB -0.606 31.901 32.600 -0.156 0.000 1.374 111 M HN 0.382 nan 8.290 nan 0.000 0.411 112 E N 0.695 120.791 120.200 -0.174 0.000 2.023 112 E HA -0.205 4.143 4.350 -0.003 0.000 0.196 112 E C 1.797 178.301 176.600 -0.160 0.000 1.003 112 E CA 1.402 57.710 56.400 -0.154 0.000 0.809 112 E CB -0.096 29.522 29.700 -0.137 0.000 0.755 112 E HN 0.476 nan 8.360 nan 0.000 0.449 113 N N 0.300 118.905 118.700 -0.157 0.000 2.120 113 N HA -0.147 4.591 4.740 -0.003 0.000 0.188 113 N C 1.885 177.322 175.510 -0.121 0.000 1.024 113 N CA 1.039 54.010 53.050 -0.133 0.000 0.852 113 N CB -0.716 37.690 38.487 -0.134 0.000 1.003 113 N HN 0.234 nan 8.380 nan 0.000 0.424 114 C N 0.088 119.290 119.300 -0.163 0.000 2.429 114 C HA 0.008 4.466 4.460 -0.003 0.000 0.277 114 C C 2.859 177.777 174.990 -0.119 0.000 1.262 114 C CA 0.234 59.170 59.018 -0.135 0.000 1.733 114 C CB -0.891 26.707 27.740 -0.237 0.000 2.010 114 C HN 0.224 nan 8.230 nan 0.000 0.483 115 V N 1.431 121.217 119.914 -0.212 0.000 2.343 115 V HA -0.200 3.918 4.120 -0.003 0.000 0.247 115 V C 2.705 178.570 176.094 -0.381 0.000 1.051 115 V CA 2.164 64.224 62.300 -0.399 0.000 1.036 115 V CB -1.281 30.286 31.823 -0.426 0.000 0.654 115 V HN 0.598 nan 8.190 nan 0.000 0.451 116 A N -0.174 122.507 122.820 -0.230 0.000 1.877 116 A HA -0.313 4.005 4.320 -0.003 0.000 0.216 116 A C 2.130 179.636 177.584 -0.130 0.000 1.186 116 A CA 2.410 54.340 52.037 -0.179 0.000 0.620 116 A CB -0.863 18.061 19.000 -0.127 0.000 0.822 116 A HN 0.758 nan 8.150 nan 0.000 0.443 117 H N 0.050 119.035 119.070 -0.143 0.000 2.293 117 H HA -0.055 4.499 4.556 -0.003 0.000 0.300 117 H C 1.736 177.024 175.328 -0.066 0.000 1.082 117 H CA 2.082 58.081 56.048 -0.082 0.000 1.308 117 H CB -0.402 29.323 29.762 -0.062 0.000 1.375 117 H HN 0.343 nan 8.280 nan 0.000 0.495 118 L N 0.194 121.274 121.223 -0.237 0.000 2.042 118 L HA -0.203 4.135 4.340 -0.003 0.000 0.210 118 L C 2.607 179.386 176.870 -0.151 0.000 1.076 118 L CA 1.829 56.558 54.840 -0.185 0.000 0.749 118 L CB -0.415 41.695 42.059 0.085 0.000 0.893 118 L HN 0.304 nan 8.230 nan 0.000 0.432 119 K N -0.727 119.551 120.400 -0.203 0.000 2.097 119 K HA -0.148 4.170 4.320 -0.003 0.000 0.205 119 K C 2.426 178.952 176.600 -0.124 0.000 1.050 119 K CA 1.419 57.625 56.287 -0.135 0.000 0.938 119 K CB -0.189 32.187 32.500 -0.207 0.000 0.718 119 K HN 0.137 nan 8.250 nan 0.000 0.442 120 S N 1.021 116.619 115.700 -0.170 0.000 2.368 120 S HA -0.101 4.367 4.470 -0.003 0.000 0.225 120 S C 1.755 176.279 174.600 -0.127 0.000 1.030 120 S CA 1.452 59.566 58.200 -0.144 0.000 0.999 120 S CB -0.076 63.039 63.200 -0.141 0.000 0.844 120 S HN 0.232 nan 8.310 nan 0.000 0.459 121 V N -1.402 118.393 119.914 -0.198 0.000 3.577 121 V HA 0.571 4.689 4.120 -0.003 0.000 0.294 121 V C 1.219 177.264 176.094 -0.082 0.000 1.317 121 V CA 0.312 62.529 62.300 -0.138 0.000 1.169 121 V CB -0.908 30.793 31.823 -0.203 0.000 1.011 121 V HN 0.608 nan 8.190 nan 0.000 0.426 122 G N 1.504 110.265 108.800 -0.064 0.000 2.198 122 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.260 122 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.260 122 G C 0.395 175.293 174.900 -0.005 0.000 1.025 122 G CA 0.768 45.854 45.100 -0.023 0.000 0.769 122 G HN 1.553 nan 8.290 nan 0.000 0.507 123 T N -3.384 111.170 114.554 -0.001 0.000 3.514 123 T HA 0.517 4.865 4.350 -0.003 0.000 0.259 123 T C -0.606 174.149 174.700 0.092 0.000 1.466 123 T CA -0.696 61.417 62.100 0.022 0.000 1.562 123 T CB 0.479 69.349 68.868 0.004 0.000 0.924 123 T HN 0.811 nan 8.240 nan 0.000 0.678 124 Y N 1.218 121.488 120.300 -0.050 0.000 2.628 124 Y HA 0.640 5.188 4.550 -0.004 0.000 0.354 124 Y C 0.276 176.160 175.900 -0.028 0.000 1.061 124 Y CA -0.961 57.114 58.100 -0.041 0.000 1.251 124 Y CB 0.683 39.111 38.460 -0.053 0.000 1.098 124 Y HN 0.616 nan 8.280 nan 0.000 0.626 125 G N 1.748 110.377 108.800 -0.285 0.000 2.795 125 G HA2 0.148 4.106 3.960 -0.003 0.000 0.267 125 G HA3 0.148 4.106 3.960 -0.003 0.000 0.267 125 G C 0.182 174.887 174.900 -0.326 0.000 1.362 125 G CA -0.431 44.529 45.100 -0.233 0.000 1.048 125 G HN 0.354 nan 8.290 nan 0.000 0.547 126 D N 0.020 120.307 120.400 -0.188 0.000 2.104 126 D HA -0.164 4.474 4.640 -0.003 0.000 0.194 126 D C 2.704 178.911 176.300 -0.154 0.000 0.994 126 D CA 1.696 55.602 54.000 -0.157 0.000 0.830 126 D CB -0.516 40.234 40.800 -0.084 0.000 0.959 126 D HN 0.346 nan 8.370 nan 0.000 0.452 127 A N 1.082 123.830 122.820 -0.120 0.000 1.883 127 A HA -0.240 4.078 4.320 -0.003 0.000 0.217 127 A C 2.133 179.656 177.584 -0.101 0.000 1.186 127 A CA 1.897 53.886 52.037 -0.081 0.000 0.624 127 A CB -0.562 18.407 19.000 -0.052 0.000 0.822 127 A HN 0.100 nan 8.150 nan 0.000 0.444 128 E N -0.046 120.048 120.200 -0.176 0.000 2.106 128 E HA 0.023 4.371 4.350 -0.003 0.000 0.192 128 E C 2.204 178.669 176.600 -0.224 0.000 0.984 128 E CA 1.251 57.547 56.400 -0.173 0.000 0.806 128 E CB -0.498 29.086 29.700 -0.193 0.000 0.750 128 E HN 0.585 nan 8.360 nan 0.000 0.458 129 A N 0.949 123.504 122.820 -0.441 0.000 1.902 129 A HA -0.226 4.092 4.320 -0.003 0.000 0.217 129 A C 1.962 179.518 177.584 -0.047 0.000 1.181 129 A CA 1.596 53.472 52.037 -0.268 0.000 0.623 129 A CB -0.437 18.384 19.000 -0.299 0.000 0.818 129 A HN 0.208 nan 8.150 nan 0.000 0.443 130 E N -0.286 119.882 120.200 -0.053 0.000 2.106 130 E HA -0.071 4.277 4.350 -0.003 0.000 0.192 130 E C 2.240 178.874 176.600 0.057 0.000 0.984 130 E CA 0.854 57.260 56.400 0.010 0.000 0.806 130 E CB -0.249 29.450 29.700 -0.002 0.000 0.750 130 E HN 0.627 nan 8.360 nan 0.000 0.458 131 A N 0.918 123.771 122.820 0.054 0.000 1.930 131 A HA -0.142 4.176 4.320 -0.003 0.000 0.217 131 A C 2.069 179.760 177.584 0.180 0.000 1.175 131 A CA 1.042 53.146 52.037 0.112 0.000 0.627 131 A CB -0.170 18.886 19.000 0.093 0.000 0.815 131 A HN 0.108 nan 8.150 nan 0.000 0.443 132 M N -0.940 118.745 119.600 0.141 0.000 2.319 132 M HA -0.077 4.401 4.480 -0.003 0.000 0.265 132 M C 2.136 178.572 176.300 0.226 0.000 1.068 132 M CA 1.415 56.809 55.300 0.157 0.000 1.118 132 M CB -1.057 31.616 32.600 0.122 0.000 1.395 132 M HN 0.550 nan 8.290 nan 0.000 0.435 133 Q N 0.982 120.886 119.800 0.174 0.000 2.079 133 Q HA -0.127 4.211 4.340 -0.003 0.000 0.200 133 Q C 1.970 178.090 176.000 0.201 0.000 0.974 133 Q CA 1.793 57.694 55.803 0.163 0.000 0.840 133 Q CB -0.251 28.551 28.738 0.107 0.000 0.898 133 Q HN 0.480 nan 8.270 nan 0.000 0.430 134 K N -1.107 119.414 120.400 0.202 0.000 2.097 134 K HA -0.138 4.180 4.320 -0.003 0.000 0.205 134 K C 1.967 178.743 176.600 0.292 0.000 1.050 134 K CA 1.070 57.478 56.287 0.201 0.000 0.938 134 K CB -0.366 32.233 32.500 0.165 0.000 0.718 134 K HN 0.262 nan 8.250 nan 0.000 0.442 135 F N 1.265 121.338 119.950 0.204 0.000 2.069 135 F HA -0.255 4.271 4.527 -0.002 0.000 0.298 135 F C 2.112 178.158 175.800 0.411 0.000 1.113 135 F CA 1.907 60.095 58.000 0.313 0.000 1.214 135 F CB -0.482 38.687 39.000 0.282 0.000 0.978 135 F HN 0.114 nan 8.300 nan 0.000 0.474 136 A N -0.180 122.994 122.820 0.590 0.000 1.883 136 A HA -0.277 4.041 4.320 -0.003 0.000 0.217 136 A C 2.002 179.783 177.584 0.328 0.000 1.186 136 A CA 2.009 54.306 52.037 0.433 0.000 0.624 136 A CB -1.084 18.084 19.000 0.279 0.000 0.822 136 A HN 0.473 nan 8.150 nan 0.000 0.444 137 E N -0.133 120.212 120.200 0.241 0.000 2.097 137 E HA -0.154 4.194 4.350 -0.003 0.000 0.196 137 E C 2.107 178.788 176.600 0.136 0.000 1.000 137 E CA 1.555 58.050 56.400 0.159 0.000 0.804 137 E CB -0.473 29.302 29.700 0.125 0.000 0.740 137 E HN 0.556 nan 8.360 nan 0.000 0.454 138 A N -0.935 121.977 122.820 0.152 0.000 2.019 138 A HA -0.133 4.185 4.320 -0.003 0.000 0.219 138 A C 1.874 179.421 177.584 -0.062 0.000 1.164 138 A CA 1.163 53.242 52.037 0.071 0.000 0.644 138 A CB -0.621 18.403 19.000 0.039 0.000 0.805 138 A HN 0.310 nan 8.150 nan 0.000 0.449 139 F N -0.221 119.734 119.950 0.009 0.000 2.569 139 F HA 0.090 4.615 4.527 -0.002 0.000 0.295 139 F C 2.111 177.835 175.800 -0.128 0.000 1.115 139 F CA 0.864 58.800 58.000 -0.107 0.000 1.450 139 F CB 0.039 39.094 39.000 0.092 0.000 1.107 139 F HN 0.078 nan 8.300 nan 0.000 0.563 140 K N 0.357 120.825 120.400 0.114 0.000 2.113 140 K HA -0.159 4.159 4.320 -0.003 0.000 0.208 140 K C -0.814 175.763 176.600 -0.039 0.000 1.047 140 K CA 1.497 57.814 56.287 0.050 0.000 0.928 140 K CB -1.309 31.225 32.500 0.056 0.000 0.716 140 K HN 0.254 nan 8.250 nan 0.000 0.446 141 P HA 0.099 nan 4.420 nan 0.000 0.261 141 P C -0.469 176.685 177.300 -0.243 0.000 1.352 141 P CA 0.311 63.328 63.100 -0.138 0.000 0.891 141 P CB 0.353 31.986 31.700 -0.111 0.000 1.383 142 V N 0.708 120.410 119.914 -0.353 0.000 2.919 142 V HA 0.486 4.604 4.120 -0.003 0.000 0.316 142 V C -0.240 175.556 176.094 -0.497 0.000 1.077 142 V CA -0.712 61.246 62.300 -0.571 0.000 0.977 142 V CB 1.957 33.119 31.823 -1.101 0.000 1.039 142 V HN 0.025 nan 8.190 nan 0.000 0.441 143 N N 0.882 119.237 118.700 -0.575 0.000 2.260 143 N HA 0.562 5.299 4.740 -0.003 0.000 0.293 143 N C -1.666 173.558 175.510 -0.476 0.000 1.058 143 N CA -0.495 52.334 53.050 -0.369 0.000 0.824 143 N CB 1.539 39.926 38.487 -0.167 0.000 1.551 143 N HN 0.438 nan 8.380 nan 0.000 0.475 144 F N 3.800 123.736 119.950 -0.024 0.000 2.310 144 F HA 0.435 4.960 4.527 -0.003 0.000 0.365 144 F C -1.834 173.964 175.800 -0.002 0.000 1.080 144 F CA -1.572 56.413 58.000 -0.025 0.000 1.187 144 F CB 1.205 40.175 39.000 -0.049 0.000 1.465 144 F HN 0.240 nan 8.300 nan 0.000 0.496 145 P HA 0.182 nan 4.420 nan 0.000 0.274 145 P C -2.681 174.672 177.300 0.088 0.000 1.256 145 P CA -1.884 61.267 63.100 0.084 0.000 0.795 145 P CB 0.302 32.025 31.700 0.038 0.000 1.038 146 P HA -0.045 nan 4.420 nan 0.000 0.261 146 P C 1.111 178.434 177.300 0.038 0.000 1.165 146 P CA 1.995 65.118 63.100 0.038 0.000 0.759 146 P CB -0.469 31.240 31.700 0.015 0.000 0.772 147 G N 1.954 110.774 108.800 0.033 0.000 2.268 147 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.240 147 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.240 147 G C 0.489 175.414 174.900 0.042 0.000 1.010 147 G CA 0.008 45.122 45.100 0.024 0.000 0.618 147 G HN 0.852 nan 8.290 nan 0.000 0.516 148 A N 0.126 122.999 122.820 0.089 0.000 2.445 148 A HA 0.706 5.024 4.320 -0.003 0.000 0.242 148 A C 0.630 178.307 177.584 0.155 0.000 1.075 148 A CA 1.371 53.508 52.037 0.165 0.000 0.777 148 A CB 0.484 19.637 19.000 0.256 0.000 1.013 148 A HN 1.221 nan 8.150 nan 0.000 0.493 149 S N -0.700 115.112 115.700 0.188 0.000 2.599 149 S HA 0.627 5.095 4.470 -0.003 0.000 0.287 149 S C -0.874 173.807 174.600 0.135 0.000 1.105 149 S CA -0.545 57.654 58.200 -0.002 0.000 0.899 149 S CB 1.785 64.888 63.200 -0.161 0.000 1.100 149 S HN 1.272 nan 8.310 nan 0.000 0.482 150 V N 2.331 122.126 119.914 -0.199 0.000 2.604 150 V HA 0.722 4.840 4.120 -0.003 0.000 0.305 150 V C -2.018 173.819 176.094 -0.428 0.000 1.043 150 V CA -0.656 61.565 62.300 -0.132 0.000 0.888 150 V CB 1.091 32.751 31.823 -0.272 0.000 0.995 150 V HN 0.788 nan 8.190 nan 0.000 0.429 151 F N 6.361 126.109 119.950 -0.337 0.000 2.449 151 F HA 0.600 5.125 4.527 -0.003 0.000 0.342 151 F C -0.754 174.855 175.800 -0.319 0.000 1.127 151 F CA -0.436 57.417 58.000 -0.246 0.000 0.975 151 F CB 1.760 40.640 39.000 -0.200 0.000 1.146 151 F HN 0.439 nan 8.300 nan 0.000 0.444 152 Y N 2.574 122.948 120.300 0.124 0.000 2.342 152 Y HA 0.447 4.996 4.550 -0.003 0.000 0.338 152 Y C 0.142 176.093 175.900 0.085 0.000 0.965 152 Y CA -0.845 57.320 58.100 0.109 0.000 1.159 152 Y CB 1.367 39.919 38.460 0.152 0.000 1.157 152 Y HN 0.422 nan 8.280 nan 0.000 0.486 153 R N 3.579 124.194 120.500 0.191 0.000 2.239 153 R HA 0.224 4.562 4.340 -0.003 0.000 0.332 153 R C -0.806 175.578 176.300 0.139 0.000 0.988 153 R CA -0.497 55.676 56.100 0.122 0.000 0.859 153 R CB 0.656 30.996 30.300 0.067 0.000 1.148 153 R HN 0.735 nan 8.270 nan 0.000 0.482 154 Q N 3.309 123.190 119.800 0.135 0.000 2.377 154 Q HA 0.111 4.449 4.340 -0.003 0.000 0.249 154 Q C -0.898 175.162 176.000 0.101 0.000 1.005 154 Q CA -0.148 55.721 55.803 0.111 0.000 0.912 154 Q CB 1.248 30.036 28.738 0.083 0.000 1.223 154 Q HN 0.597 nan 8.270 nan 0.000 0.459 155 S N 4.507 120.260 115.700 0.088 0.000 2.562 155 S HA 0.376 4.844 4.470 -0.003 0.000 0.275 155 S C -1.631 172.994 174.600 0.042 0.000 1.281 155 S CA -1.475 56.772 58.200 0.078 0.000 1.045 155 S CB 0.948 64.190 63.200 0.071 0.000 0.962 155 S HN 0.607 nan 8.310 nan 0.000 0.503 156 P HA 0.051 nan 4.420 nan 0.000 0.237 156 P C -0.109 177.191 177.300 -0.001 0.000 1.178 156 P CA 0.586 63.675 63.100 -0.018 0.000 0.766 156 P CB -0.003 31.674 31.700 -0.039 0.000 0.876 157 D N 0.236 120.648 120.400 0.020 0.000 2.352 157 D HA 0.153 4.791 4.640 -0.003 0.000 0.236 157 D C 1.326 177.640 176.300 0.025 0.000 1.148 157 D CA 0.376 54.389 54.000 0.021 0.000 0.844 157 D CB -0.573 40.243 40.800 0.027 0.000 0.933 157 D HN 0.160 nan 8.370 nan 0.000 0.507 158 G N 1.255 110.070 108.800 0.025 0.000 2.182 158 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.248 158 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.248 158 G C 0.137 175.066 174.900 0.048 0.000 1.042 158 G CA -0.212 44.907 45.100 0.033 0.000 0.775 158 G HN 0.393 nan 8.290 nan 0.000 0.501 159 I N -0.655 119.949 120.570 0.056 0.000 2.647 159 I HA 0.585 4.753 4.170 -0.003 0.000 0.295 159 I C -0.539 175.632 176.117 0.091 0.000 1.078 159 I CA -1.262 60.080 61.300 0.070 0.000 1.048 159 I CB 2.078 40.113 38.000 0.058 0.000 1.239 159 I HN 0.061 nan 8.210 nan 0.000 0.421 160 L N 5.028 126.322 121.223 0.118 0.000 2.319 160 L HA 0.745 5.083 4.340 -0.003 0.000 0.281 160 L C -0.111 176.839 176.870 0.133 0.000 1.005 160 L CA 0.091 55.026 54.840 0.159 0.000 0.828 160 L CB 1.419 43.621 42.059 0.237 0.000 1.227 160 L HN 0.618 nan 8.230 nan 0.000 0.415 161 G N 5.856 114.715 108.800 0.098 0.000 2.348 161 G HA2 0.575 4.533 3.960 -0.003 0.000 0.312 161 G HA3 0.575 4.533 3.960 -0.003 0.000 0.312 161 G C -1.092 173.787 174.900 -0.035 0.000 1.126 161 G CA -0.585 44.529 45.100 0.023 0.000 0.865 161 G HN 0.597 nan 8.290 nan 0.000 0.474 162 L N 1.793 122.912 121.223 -0.172 0.000 2.313 162 L HA 0.534 4.872 4.340 -0.003 0.000 0.283 162 L C 0.030 176.493 176.870 -0.678 0.000 1.013 162 L CA -0.547 54.024 54.840 -0.450 0.000 0.816 162 L CB 1.946 43.674 42.059 -0.552 0.000 1.236 162 L HN 0.399 nan 8.230 nan 0.000 0.419 163 S N 2.226 117.474 115.700 -0.752 0.000 2.568 163 S HA 0.765 5.233 4.470 -0.003 0.000 0.293 163 S C -0.969 173.185 174.600 -0.742 0.000 1.089 163 S CA -0.489 57.327 58.200 -0.640 0.000 0.945 163 S CB 1.645 64.667 63.200 -0.296 0.000 1.077 163 S HN 0.304 nan 8.310 nan 0.000 0.485 164 F N 1.059 121.001 119.950 -0.013 0.000 2.547 164 F HA 0.613 5.137 4.527 -0.004 0.000 0.316 164 F C 0.344 176.179 175.800 0.060 0.000 1.121 164 F CA -0.662 57.363 58.000 0.041 0.000 0.911 164 F CB 2.031 40.959 39.000 -0.120 0.000 1.179 164 F HN 0.475 nan 8.300 nan 0.000 0.443 165 S N 2.992 118.894 115.700 0.336 0.000 2.526 165 S HA 0.503 4.971 4.470 -0.003 0.000 0.293 165 S C -2.218 172.478 174.600 0.160 0.000 1.092 165 S CA -1.770 56.558 58.200 0.212 0.000 0.980 165 S CB 1.889 65.258 63.200 0.281 0.000 1.048 165 S HN 0.302 nan 8.310 nan 0.000 0.483 166 P HA 0.060 nan 4.420 nan 0.000 0.223 166 P C -0.403 176.935 177.300 0.064 0.000 1.151 166 P CA 0.981 64.110 63.100 0.048 0.000 0.787 166 P CB 0.097 31.806 31.700 0.016 0.000 0.788 167 D N -3.301 117.145 120.400 0.077 0.000 3.124 167 D HA 0.116 4.754 4.640 -0.003 0.000 0.238 167 D C 0.583 176.933 176.300 0.084 0.000 1.319 167 D CA -0.203 53.834 54.000 0.061 0.000 1.057 167 D CB -0.766 40.056 40.800 0.036 0.000 1.244 167 D HN -0.211 nan 8.370 nan 0.000 0.634 168 T N -2.524 112.064 114.554 0.057 0.000 3.105 168 T HA 0.266 4.614 4.350 -0.003 0.000 0.253 168 T C 0.429 175.228 174.700 0.165 0.000 1.047 168 T CA -0.097 62.042 62.100 0.066 0.000 0.944 168 T CB -0.782 68.055 68.868 -0.052 0.000 1.016 168 T HN 0.460 nan 8.240 nan 0.000 0.544 169 S N 1.596 117.367 115.700 0.118 0.000 2.562 169 S HA 0.567 5.035 4.470 -0.003 0.000 0.275 169 S C 0.171 174.741 174.600 -0.051 0.000 1.281 169 S CA -1.006 57.221 58.200 0.045 0.000 1.045 169 S CB 0.250 63.448 63.200 -0.005 0.000 0.962 169 S HN 0.413 nan 8.310 nan 0.000 0.503 170 I N 3.280 123.686 120.570 -0.274 0.000 2.668 170 I HA 0.145 4.313 4.170 -0.003 0.000 0.285 170 I C -1.968 173.874 176.117 -0.458 0.000 1.168 170 I CA -1.592 59.257 61.300 -0.752 0.000 1.424 170 I CB -0.293 37.317 38.000 -0.650 0.000 1.377 170 I HN 0.430 nan 8.210 nan 0.000 0.560 171 P HA 0.009 nan 4.420 nan 0.000 0.269 171 P C 0.349 177.518 177.300 -0.217 0.000 1.217 171 P CA -0.086 62.865 63.100 -0.249 0.000 0.783 171 P CB 0.789 32.361 31.700 -0.212 0.000 0.898 172 E N 0.829 120.946 120.200 -0.139 0.000 2.112 172 E HA -0.045 4.303 4.350 -0.003 0.000 0.190 172 E C 0.066 176.604 176.600 -0.104 0.000 0.979 172 E CA 1.417 57.751 56.400 -0.110 0.000 0.814 172 E CB 0.142 29.796 29.700 -0.076 0.000 0.762 172 E HN 0.333 nan 8.360 nan 0.000 0.460 173 K N 0.060 120.399 120.400 -0.102 0.000 2.340 173 K HA 0.374 4.692 4.320 -0.003 0.000 0.244 173 K C -0.689 175.840 176.600 -0.119 0.000 0.973 173 K CA -0.672 55.560 56.287 -0.091 0.000 0.828 173 K CB 1.974 34.435 32.500 -0.064 0.000 1.226 173 K HN -0.082 nan 8.250 nan 0.000 0.437 174 E N 0.228 120.360 120.200 -0.113 0.000 2.231 174 E HA 0.222 4.570 4.350 -0.003 0.000 0.277 174 E C 0.214 176.736 176.600 -0.131 0.000 0.999 174 E CA -0.380 55.930 56.400 -0.151 0.000 0.827 174 E CB 1.628 31.250 29.700 -0.130 0.000 1.101 174 E HN 0.714 nan 8.360 nan 0.000 0.393 175 A N 2.263 124.971 122.820 -0.188 0.000 2.016 175 A HA 0.299 4.617 4.320 -0.003 0.000 0.217 175 A C 0.690 178.232 177.584 -0.071 0.000 1.162 175 A CA 1.263 53.241 52.037 -0.099 0.000 0.662 175 A CB 0.188 19.171 19.000 -0.028 0.000 0.812 175 A HN 0.556 nan 8.150 nan 0.000 0.450 176 A N -1.580 121.172 122.820 -0.113 0.000 2.608 176 A HA 0.642 4.960 4.320 -0.003 0.000 0.292 176 A C -1.550 176.012 177.584 -0.036 0.000 1.066 176 A CA -0.467 51.540 52.037 -0.050 0.000 0.676 176 A CB 0.554 19.541 19.000 -0.021 0.000 1.277 176 A HN 0.278 nan 8.150 nan 0.000 0.413 177 L N 2.321 123.550 121.223 0.010 0.000 2.372 177 L HA 0.429 4.767 4.340 -0.003 0.000 0.273 177 L C -1.007 175.906 176.870 0.071 0.000 0.989 177 L CA -0.619 54.242 54.840 0.034 0.000 0.841 177 L CB 1.541 43.615 42.059 0.026 0.000 1.225 177 L HN 0.532 nan 8.230 nan 0.000 0.414 178 I N 3.115 123.752 120.570 0.111 0.000 2.291 178 I HA 0.173 4.341 4.170 -0.003 0.000 0.292 178 I C 0.384 176.570 176.117 0.114 0.000 1.064 178 I CA -0.161 61.227 61.300 0.146 0.000 1.269 178 I CB 0.928 39.076 38.000 0.247 0.000 1.418 178 I HN 0.634 nan 8.210 nan 0.000 0.485 179 E N 6.495 126.747 120.200 0.086 0.000 1.986 179 E HA 0.257 4.605 4.350 -0.003 0.000 0.264 179 E C -0.239 176.397 176.600 0.060 0.000 1.023 179 E CA -0.265 56.175 56.400 0.066 0.000 0.834 179 E CB 0.833 30.562 29.700 0.049 0.000 1.111 179 E HN 0.446 nan 8.360 nan 0.000 0.417 180 N N 2.888 121.627 118.700 0.065 0.000 2.554 180 N HA -0.001 4.737 4.740 -0.003 0.000 0.271 180 N C 0.169 175.711 175.510 0.054 0.000 1.081 180 N CA -0.262 52.819 53.050 0.052 0.000 0.994 180 N CB 1.614 40.135 38.487 0.056 0.000 1.641 180 N HN 0.086 nan 8.380 nan 0.000 0.511 181 K N 3.334 123.757 120.400 0.040 0.000 2.009 181 K HA 0.084 4.402 4.320 -0.003 0.000 0.210 181 K C 1.785 178.412 176.600 0.045 0.000 1.049 181 K CA 2.361 58.670 56.287 0.037 0.000 0.929 181 K CB -0.557 31.959 32.500 0.026 0.000 0.714 181 K HN 0.598 nan 8.250 nan 0.000 0.440 182 A N 0.016 122.865 122.820 0.047 0.000 1.883 182 A HA -0.127 4.191 4.320 -0.003 0.000 0.217 182 A C 2.385 180.019 177.584 0.082 0.000 1.186 182 A CA 2.064 54.140 52.037 0.064 0.000 0.624 182 A CB -0.910 18.124 19.000 0.056 0.000 0.822 182 A HN 0.144 nan 8.150 nan 0.000 0.444 183 V N 1.094 121.054 119.914 0.077 0.000 2.515 183 V HA -0.232 3.886 4.120 -0.003 0.000 0.250 183 V C 2.959 179.099 176.094 0.077 0.000 1.058 183 V CA 2.216 64.562 62.300 0.077 0.000 1.064 183 V CB -0.912 30.962 31.823 0.085 0.000 0.675 183 V HN 0.848 nan 8.190 nan 0.000 0.461 184 S N 1.249 116.999 115.700 0.083 0.000 2.402 184 S HA -0.207 4.261 4.470 -0.003 0.000 0.233 184 S C 1.904 176.538 174.600 0.057 0.000 1.030 184 S CA 1.873 60.126 58.200 0.088 0.000 1.003 184 S CB -0.502 62.742 63.200 0.074 0.000 0.813 184 S HN 0.753 nan 8.310 nan 0.000 0.477 185 S N 0.461 116.180 115.700 0.032 0.000 2.524 185 S HA 0.583 5.051 4.470 -0.003 0.000 0.215 185 S C 1.889 176.457 174.600 -0.054 0.000 0.986 185 S CA 0.240 58.435 58.200 -0.008 0.000 0.911 185 S CB -0.171 63.023 63.200 -0.010 0.000 0.805 185 S HN 0.708 nan 8.310 nan 0.000 0.501 186 A N 2.320 125.126 122.820 -0.023 0.000 1.892 186 A HA -0.038 4.280 4.320 -0.003 0.000 0.218 186 A C 2.278 179.755 177.584 -0.179 0.000 1.188 186 A CA 2.119 54.113 52.037 -0.072 0.000 0.631 186 A CB -1.345 17.661 19.000 0.009 0.000 0.822 186 A HN 0.450 nan 8.150 nan 0.000 0.447 187 V N -0.414 119.399 119.914 -0.169 0.000 2.233 187 V HA -0.263 3.855 4.120 -0.003 0.000 0.247 187 V C 2.491 178.443 176.094 -0.237 0.000 1.050 187 V CA 2.100 64.248 62.300 -0.254 0.000 1.010 187 V CB -0.902 30.690 31.823 -0.385 0.000 0.637 187 V HN 0.593 nan 8.190 nan 0.000 0.444 188 L N 0.291 121.404 121.223 -0.183 0.000 2.131 188 L HA -0.148 4.190 4.340 -0.003 0.000 0.210 188 L C 2.363 179.133 176.870 -0.166 0.000 1.092 188 L CA 2.190 56.944 54.840 -0.143 0.000 0.759 188 L CB -0.704 41.303 42.059 -0.086 0.000 0.903 188 L HN 0.429 nan 8.230 nan 0.000 0.435 189 E N -0.482 119.585 120.200 -0.222 0.000 2.058 189 E HA -0.233 4.115 4.350 -0.003 0.000 0.194 189 E C 2.030 178.460 176.600 -0.284 0.000 0.997 189 E CA 1.920 58.132 56.400 -0.313 0.000 0.801 189 E CB -0.417 28.922 29.700 -0.602 0.000 0.746 189 E HN 0.632 nan 8.360 nan 0.000 0.450 190 T N -2.235 112.163 114.554 -0.260 0.000 3.163 190 T HA -0.021 4.327 4.350 -0.003 0.000 0.260 190 T C 1.566 176.178 174.700 -0.146 0.000 1.156 190 T CA 0.962 62.950 62.100 -0.185 0.000 1.072 190 T CB -0.150 68.616 68.868 -0.169 0.000 0.937 190 T HN 0.141 nan 8.240 nan 0.000 0.528 191 M N 0.308 119.819 119.600 -0.148 0.000 2.800 191 M HA 0.421 4.899 4.480 -0.003 0.000 0.257 191 M C 1.808 178.031 176.300 -0.130 0.000 1.309 191 M CA 0.683 55.911 55.300 -0.119 0.000 1.202 191 M CB 0.371 32.908 32.600 -0.104 0.000 1.273 191 M HN 0.351 nan 8.290 nan 0.000 0.528 192 I N -2.883 117.602 120.570 -0.141 0.000 4.338 192 I HA 0.470 4.638 4.170 -0.003 0.000 0.329 192 I C 0.766 176.760 176.117 -0.206 0.000 1.378 192 I CA -0.648 60.547 61.300 -0.174 0.000 1.170 192 I CB -0.187 37.768 38.000 -0.076 0.000 1.206 192 I HN 0.001 nan 8.210 nan 0.000 0.432 193 G N 1.210 109.903 108.800 -0.179 0.000 2.651 193 G HA2 0.062 4.020 3.960 -0.003 0.000 0.260 193 G HA3 0.062 4.020 3.960 -0.003 0.000 0.260 193 G C 0.598 175.373 174.900 -0.208 0.000 1.216 193 G CA 0.145 45.139 45.100 -0.175 0.000 0.913 193 G HN 0.438 nan 8.290 nan 0.000 0.535 194 E N -0.759 119.302 120.200 -0.232 0.000 2.097 194 E HA -0.226 4.122 4.350 -0.003 0.000 0.196 194 E C 1.173 177.557 176.600 -0.359 0.000 1.000 194 E CA 1.351 57.549 56.400 -0.336 0.000 0.804 194 E CB -0.113 29.304 29.700 -0.471 0.000 0.740 194 E HN 0.700 nan 8.360 nan 0.000 0.454 195 H N -0.780 118.256 119.070 -0.058 0.000 2.660 195 H HA 0.389 4.943 4.556 -0.004 0.000 0.310 195 H C -0.629 174.652 175.328 -0.078 0.000 1.080 195 H CA -0.138 55.878 56.048 -0.054 0.000 1.145 195 H CB 0.659 30.408 29.762 -0.022 0.000 1.432 195 H HN 0.102 nan 8.280 nan 0.000 0.542 196 A N 0.712 123.504 122.820 -0.046 0.000 2.253 196 A HA 0.306 4.624 4.320 -0.003 0.000 0.316 196 A C 1.136 178.672 177.584 -0.080 0.000 1.327 196 A CA -0.554 51.440 52.037 -0.072 0.000 0.917 196 A CB 0.323 19.252 19.000 -0.119 0.000 1.162 196 A HN 0.274 nan 8.150 nan 0.000 0.535 197 V N 2.519 122.400 119.914 -0.055 0.000 2.237 197 V HA -0.150 3.967 4.120 -0.003 0.000 0.245 197 V C 1.477 177.521 176.094 -0.083 0.000 1.046 197 V CA 1.950 64.214 62.300 -0.059 0.000 1.007 197 V CB -0.948 30.850 31.823 -0.042 0.000 0.638 197 V HN 0.770 nan 8.190 nan 0.000 0.445 198 S N 2.671 118.322 115.700 -0.082 0.000 2.575 198 S HA 0.068 4.536 4.470 -0.003 0.000 0.295 198 S C -1.153 173.378 174.600 -0.114 0.000 1.267 198 S CA -0.084 58.056 58.200 -0.100 0.000 1.074 198 S CB 0.621 63.773 63.200 -0.081 0.000 0.829 198 S HN 0.528 nan 8.310 nan 0.000 0.497 199 P HA 0.136 nan 4.420 nan 0.000 0.282 199 P C 0.421 177.658 177.300 -0.105 0.000 1.327 199 P CA -0.002 63.022 63.100 -0.127 0.000 0.949 199 P CB 0.308 31.938 31.700 -0.116 0.000 1.445 200 D N 0.697 121.039 120.400 -0.097 0.000 2.133 200 D HA -0.203 4.435 4.640 -0.003 0.000 0.195 200 D C 1.723 177.982 176.300 -0.068 0.000 0.997 200 D CA 1.018 54.971 54.000 -0.079 0.000 0.840 200 D CB -1.008 39.743 40.800 -0.082 0.000 0.947 200 D HN 0.051 nan 8.370 nan 0.000 0.452 201 L N 0.485 121.661 121.223 -0.077 0.000 2.056 201 L HA -0.028 4.310 4.340 -0.003 0.000 0.207 201 L C 2.434 179.294 176.870 -0.017 0.000 1.078 201 L CA 1.524 56.325 54.840 -0.065 0.000 0.749 201 L CB -0.740 41.271 42.059 -0.079 0.000 0.901 201 L HN -0.002 nan 8.230 nan 0.000 0.433 202 K N -0.963 119.402 120.400 -0.059 0.000 2.103 202 K HA -0.165 4.153 4.320 -0.003 0.000 0.207 202 K C 2.142 178.821 176.600 0.131 0.000 1.048 202 K CA 1.301 57.577 56.287 -0.020 0.000 0.930 202 K CB -0.177 32.094 32.500 -0.382 0.000 0.716 202 K HN 0.280 nan 8.250 nan 0.000 0.444 203 R N 0.277 120.796 120.500 0.033 0.000 2.075 203 R HA -0.079 4.259 4.340 -0.003 0.000 0.232 203 R C 2.551 178.883 176.300 0.052 0.000 1.126 203 R CA 1.347 57.472 56.100 0.041 0.000 0.963 203 R CB -0.630 29.667 30.300 -0.006 0.000 0.858 203 R HN 0.234 nan 8.270 nan 0.000 0.435 204 C N 0.983 120.302 119.300 0.032 0.000 2.413 204 C HA -0.093 4.365 4.460 -0.003 0.000 0.277 204 C C 2.668 177.699 174.990 0.068 0.000 1.228 204 C CA 0.689 59.721 59.018 0.024 0.000 1.731 204 C CB -0.927 26.803 27.740 -0.017 0.000 2.042 204 C HN 0.440 nan 8.230 nan 0.000 0.468 205 L N 0.903 122.197 121.223 0.119 0.000 2.012 205 L HA -0.216 4.122 4.340 -0.003 0.000 0.210 205 L C 2.855 179.845 176.870 0.201 0.000 1.073 205 L CA 1.832 56.784 54.840 0.187 0.000 0.748 205 L CB -0.771 41.447 42.059 0.265 0.000 0.891 205 L HN 0.379 nan 8.230 nan 0.000 0.431 206 A N -0.377 122.557 122.820 0.189 0.000 1.930 206 A HA -0.112 4.206 4.320 -0.003 0.000 0.217 206 A C 2.454 180.028 177.584 -0.017 0.000 1.175 206 A CA 1.687 53.742 52.037 0.029 0.000 0.627 206 A CB -0.566 18.474 19.000 0.067 0.000 0.815 206 A HN 0.425 nan 8.150 nan 0.000 0.443 207 A N -0.205 122.628 122.820 0.022 0.000 1.930 207 A HA -0.020 4.298 4.320 -0.003 0.000 0.215 207 A C 2.218 179.809 177.584 0.012 0.000 1.176 207 A CA 1.129 53.169 52.037 0.006 0.000 0.632 207 A CB -0.268 18.738 19.000 0.009 0.000 0.819 207 A HN 0.548 nan 8.150 nan 0.000 0.445 208 R N -0.691 119.831 120.500 0.038 0.000 2.140 208 R HA 0.192 4.530 4.340 -0.003 0.000 0.213 208 R C 1.707 178.037 176.300 0.050 0.000 1.059 208 R CA 0.404 56.533 56.100 0.047 0.000 1.000 208 R CB -0.300 30.045 30.300 0.075 0.000 0.910 208 R HN 0.282 nan 8.270 nan 0.000 0.455 209 L N 1.404 122.674 121.223 0.079 0.000 2.046 209 L HA -0.063 4.275 4.340 -0.003 0.000 0.208 209 L C -0.572 176.310 176.870 0.020 0.000 1.077 209 L CA 1.995 56.887 54.840 0.086 0.000 0.747 209 L CB -1.831 40.339 42.059 0.185 0.000 0.896 209 L HN -0.014 nan 8.230 nan 0.000 0.432 210 P HA -0.212 nan 4.420 nan 0.000 0.217 210 P C 1.663 178.951 177.300 -0.021 0.000 1.158 210 P CA 2.193 65.278 63.100 -0.025 0.000 0.887 210 P CB 0.005 31.679 31.700 -0.043 0.000 0.792 211 A N -0.786 122.018 122.820 -0.026 0.000 1.883 211 A HA -0.194 4.124 4.320 -0.003 0.000 0.217 211 A C 2.236 179.789 177.584 -0.052 0.000 1.186 211 A CA 1.689 53.706 52.037 -0.034 0.000 0.624 211 A CB -1.660 17.321 19.000 -0.031 0.000 0.822 211 A HN 0.110 nan 8.150 nan 0.000 0.444 212 L N -0.658 120.517 121.223 -0.080 0.000 2.056 212 L HA -0.144 4.194 4.340 -0.003 0.000 0.207 212 L C 2.421 179.239 176.870 -0.088 0.000 1.078 212 L CA 0.944 55.703 54.840 -0.134 0.000 0.749 212 L CB -0.680 41.218 42.059 -0.268 0.000 0.901 212 L HN 0.350 nan 8.230 nan 0.000 0.433 213 L N 0.019 121.220 121.223 -0.037 0.000 2.353 213 L HA -0.173 4.165 4.340 -0.003 0.000 0.220 213 L C 2.089 178.957 176.870 -0.002 0.000 1.133 213 L CA 0.631 55.474 54.840 0.005 0.000 0.798 213 L CB -0.567 41.529 42.059 0.061 0.000 0.922 213 L HN 0.396 nan 8.230 nan 0.000 0.445 214 N N -0.198 118.492 118.700 -0.017 0.000 2.305 214 N HA -0.038 4.700 4.740 -0.003 0.000 0.179 214 N C 0.742 176.239 175.510 -0.022 0.000 1.019 214 N CA 0.501 53.542 53.050 -0.016 0.000 0.869 214 N CB 0.161 38.639 38.487 -0.016 0.000 1.000 214 N HN 0.564 nan 8.380 nan 0.000 0.431 215 E N 0.000 120.180 120.200 -0.033 0.000 2.725 215 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 215 E CA 0.000 56.379 56.400 -0.035 0.000 0.976 215 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 215 E HN 0.000 nan 8.360 nan 0.000 0.440