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 1wye_1_C DATA FIRST_RESID 2 DATA SEQUENCE AKLITLGEIL IEFNALSPGP LRHVSYFEKH VAGSEANYCV AFIKQGNECG DATA SEQUENCE IIAKVGDDEF GYNAIEWLRG QGVDVSHMKI DPSAPTGIFF IQRHYPVPLK DATA SEQUENCE SESIYYRKGS AGSKLSPEDV DEEYVKSADL VHSSGITLAI SSTAKEAVYK DATA SEQUENCE AFEIASNRSF DTNIRLKLWS AEEAKREILK LLSKFHLKFL ITDTDDSKII DATA SEQUENCE LGESDPDKAA KAFSDYAEII VMKLGPKGAI VYYDGKKYYS SGYQVPVEDV DATA SEQUENCE TGAGDALGGT FLSLYYKGFE MEKALDYAIV ASTLNVMIRG DQENLPTTKD DATA SEQUENCE IETFLREMK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.571 177.584 -0.021 0.000 1.274 2 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 2 A CB 0.000 18.869 19.000 -0.218 0.000 0.831 3 K N 1.103 121.443 120.400 -0.100 0.000 2.206 3 K HA 0.720 5.040 4.320 0.001 0.000 0.264 3 K C -1.193 175.261 176.600 -0.243 0.000 0.967 3 K CA -0.481 55.748 56.287 -0.096 0.000 0.844 3 K CB 1.258 33.701 32.500 -0.095 0.000 1.099 3 K HN 0.900 nan 8.250 nan 0.000 0.441 4 L N 5.760 126.773 121.223 -0.351 0.000 2.317 4 L HA 0.597 4.937 4.340 0.001 0.000 0.281 4 L C -1.306 175.340 176.870 -0.373 0.000 1.024 4 L CA -0.375 54.123 54.840 -0.570 0.000 0.810 4 L CB 1.052 42.333 42.059 -1.297 0.000 1.240 4 L HN 0.752 nan 8.230 nan 0.000 0.427 5 I N 3.812 124.194 120.570 -0.312 0.000 2.418 5 I HA 0.416 4.586 4.170 0.001 0.000 0.287 5 I C -0.279 175.754 176.117 -0.139 0.000 1.008 5 I CA -0.377 60.775 61.300 -0.247 0.000 1.104 5 I CB 2.050 39.829 38.000 -0.368 0.000 1.264 5 I HN 0.736 nan 8.210 nan 0.000 0.438 6 T N 4.846 119.352 114.554 -0.080 0.000 2.888 6 T HA 0.825 5.175 4.350 0.001 0.000 0.284 6 T C -0.630 174.061 174.700 -0.014 0.000 1.017 6 T CA -0.796 61.297 62.100 -0.011 0.000 1.022 6 T CB 1.512 70.393 68.868 0.020 0.000 1.013 6 T HN 0.291 nan 8.240 nan 0.000 0.465 7 L N 1.624 122.822 121.223 -0.042 0.000 2.365 7 L HA 0.925 5.265 4.340 0.001 0.000 0.273 7 L C 0.647 177.468 176.870 -0.082 0.000 1.000 7 L CA -0.496 54.312 54.840 -0.053 0.000 0.819 7 L CB 1.852 43.863 42.059 -0.079 0.000 1.284 7 L HN 1.201 nan 8.230 nan 0.000 0.418 8 G N 1.178 109.941 108.800 -0.062 0.000 2.335 8 G HA2 0.217 4.178 3.960 0.001 0.000 0.291 8 G HA3 0.217 4.178 3.960 0.001 0.000 0.291 8 G C -1.985 172.880 174.900 -0.057 0.000 1.261 8 G CA -0.653 44.397 45.100 -0.083 0.000 0.871 8 G HN 0.510 nan 8.290 nan 0.000 0.491 9 E N 0.022 120.181 120.200 -0.068 0.000 2.109 9 E HA 0.518 4.868 4.350 0.001 0.000 0.278 9 E C -0.225 176.368 176.600 -0.012 0.000 0.954 9 E CA -0.594 55.780 56.400 -0.044 0.000 0.779 9 E CB 0.794 30.453 29.700 -0.068 0.000 1.093 9 E HN 0.335 nan 8.360 nan 0.000 0.401 10 I N 5.279 125.857 120.570 0.015 0.000 2.556 10 I HA 0.057 4.227 4.170 0.001 0.000 0.284 10 I C -0.201 175.947 176.117 0.051 0.000 1.114 10 I CA 0.291 61.614 61.300 0.039 0.000 1.418 10 I CB 0.371 38.400 38.000 0.048 0.000 1.394 10 I HN 0.406 nan 8.210 nan 0.000 0.552 11 L N 6.516 127.786 121.223 0.079 0.000 2.342 11 L HA 0.521 4.861 4.340 0.001 0.000 0.271 11 L C -0.488 176.412 176.870 0.050 0.000 1.008 11 L CA -0.932 53.988 54.840 0.133 0.000 0.818 11 L CB 1.598 43.833 42.059 0.294 0.000 1.296 11 L HN 0.322 nan 8.230 nan 0.000 0.427 12 I N 1.796 122.322 120.570 -0.073 0.000 2.395 12 I HA 0.199 4.370 4.170 0.001 0.000 0.289 12 I C 0.254 176.017 176.117 -0.591 0.000 1.023 12 I CA 0.069 61.124 61.300 -0.408 0.000 1.350 12 I CB 1.115 38.710 38.000 -0.675 0.000 1.409 12 I HN 0.694 nan 8.210 nan 0.000 0.507 13 E N 6.079 125.789 120.200 -0.815 0.000 2.156 13 E HA 0.385 4.736 4.350 0.001 0.000 0.279 13 E C -1.587 174.323 176.600 -1.149 0.000 0.965 13 E CA -0.494 55.271 56.400 -1.058 0.000 0.789 13 E CB 0.900 30.186 29.700 -0.691 0.000 1.098 13 E HN 0.299 nan 8.360 nan 0.000 0.397 14 F N 3.627 123.136 119.950 -0.735 0.000 2.311 14 F HA 0.283 4.810 4.527 0.001 0.000 0.371 14 F C 0.245 176.030 175.800 -0.024 0.000 1.083 14 F CA -0.732 57.016 58.000 -0.421 0.000 1.113 14 F CB 0.848 39.389 39.000 -0.765 0.000 1.349 14 F HN 0.397 nan 8.300 nan 0.000 0.470 15 N N 1.794 120.574 118.700 0.132 0.000 2.422 15 N HA 0.526 5.266 4.740 0.001 0.000 0.264 15 N C -0.209 175.352 175.510 0.085 0.000 1.063 15 N CA -0.401 52.710 53.050 0.102 0.000 0.959 15 N CB 0.780 39.299 38.487 0.052 0.000 1.087 15 N HN 0.674 nan 8.380 nan 0.000 0.483 16 A N 3.446 126.275 122.820 0.015 0.000 2.545 16 A HA -0.031 4.290 4.320 0.001 0.000 0.253 16 A C 1.041 178.489 177.584 -0.227 0.000 1.074 16 A CA -0.137 51.727 52.037 -0.287 0.000 0.760 16 A CB -0.047 18.854 19.000 -0.165 0.000 1.005 16 A HN 0.856 nan 8.150 nan 0.000 0.506 17 L N 3.121 124.173 121.223 -0.285 0.000 2.622 17 L HA 0.094 4.435 4.340 0.001 0.000 0.233 17 L C 0.883 177.687 176.870 -0.109 0.000 1.156 17 L CA 1.523 56.285 54.840 -0.130 0.000 0.866 17 L CB -0.723 41.298 42.059 -0.063 0.000 0.980 17 L HN 0.849 nan 8.230 nan 0.000 0.448 18 S N -3.056 112.560 115.700 -0.140 0.000 2.570 18 S HA 0.711 5.182 4.470 0.001 0.000 0.270 18 S C -2.979 171.557 174.600 -0.107 0.000 1.149 18 S CA -1.285 56.856 58.200 -0.098 0.000 0.837 18 S CB 1.351 64.512 63.200 -0.065 0.000 1.124 18 S HN -0.161 nan 8.310 nan 0.000 0.465 19 P HA 0.590 nan 4.420 nan 0.000 0.272 19 P C 0.610 177.902 177.300 -0.013 0.000 1.254 19 P CA 0.821 63.890 63.100 -0.052 0.000 0.795 19 P CB -0.175 31.549 31.700 0.040 0.000 1.022 20 G N -1.158 107.668 108.800 0.042 0.000 2.570 20 G HA2 0.005 3.966 3.960 0.001 0.000 0.686 20 G HA3 0.005 3.966 3.960 0.001 0.000 0.686 20 G C -3.179 171.609 174.900 -0.187 0.000 1.257 20 G CA -0.924 44.099 45.100 -0.129 0.000 0.846 20 G HN 0.522 nan 8.290 nan 0.000 0.627 21 P HA 0.283 nan 4.420 nan 0.000 0.271 21 P C 0.949 178.189 177.300 -0.099 0.000 1.216 21 P CA -0.397 62.554 63.100 -0.248 0.000 0.776 21 P CB 1.199 32.667 31.700 -0.386 0.000 0.881 22 L N 3.375 124.589 121.223 -0.016 0.000 2.201 22 L HA -0.106 4.234 4.340 0.001 0.000 0.212 22 L C 2.648 179.493 176.870 -0.040 0.000 1.105 22 L CA 1.564 56.423 54.840 0.032 0.000 0.775 22 L CB -1.167 40.941 42.059 0.082 0.000 0.913 22 L HN 0.442 nan 8.230 nan 0.000 0.440 23 R N -1.651 118.745 120.500 -0.173 0.000 2.341 23 R HA -0.135 4.205 4.340 0.001 0.000 0.213 23 R C 0.447 176.480 176.300 -0.446 0.000 1.082 23 R CA 1.334 57.245 56.100 -0.316 0.000 1.017 23 R CB -0.505 29.552 30.300 -0.405 0.000 0.860 23 R HN 0.434 nan 8.270 nan 0.000 0.473 24 H N -0.190 118.849 119.070 -0.052 0.000 2.767 24 H HA 0.293 4.850 4.556 0.001 0.000 0.260 24 H C -0.644 174.650 175.328 -0.057 0.000 1.172 24 H CA -0.465 55.548 56.048 -0.058 0.000 1.048 24 H CB 0.914 30.626 29.762 -0.083 0.000 1.697 24 H HN -0.079 nan 8.280 nan 0.000 0.606 25 V N 1.352 121.288 119.914 0.037 0.000 2.407 25 V HA 0.112 4.232 4.120 0.001 0.000 0.278 25 V C 1.010 177.081 176.094 -0.037 0.000 1.037 25 V CA 0.109 62.380 62.300 -0.048 0.000 0.900 25 V CB 1.974 33.689 31.823 -0.179 0.000 0.983 25 V HN 0.259 nan 8.190 nan 0.000 0.459 26 S N 3.051 118.710 115.700 -0.069 0.000 2.503 26 S HA 0.270 4.740 4.470 0.001 0.000 0.215 26 S C -0.221 174.141 174.600 -0.396 0.000 1.003 26 S CA 0.394 58.491 58.200 -0.171 0.000 0.910 26 S CB 0.045 63.145 63.200 -0.167 0.000 0.790 26 S HN 0.671 nan 8.310 nan 0.000 0.514 27 Y N -0.181 120.023 120.300 -0.160 0.000 2.457 27 Y HA 0.544 5.094 4.550 0.001 0.000 0.343 27 Y C -1.102 174.592 175.900 -0.343 0.000 0.994 27 Y CA -1.152 56.899 58.100 -0.083 0.000 1.031 27 Y CB 1.342 39.765 38.460 -0.062 0.000 1.246 27 Y HN -0.049 nan 8.280 nan 0.000 0.449 28 F N 1.341 121.414 119.950 0.205 0.000 2.547 28 F HA 0.376 4.903 4.527 0.001 0.000 0.316 28 F C -0.244 175.655 175.800 0.165 0.000 1.121 28 F CA -1.086 57.031 58.000 0.194 0.000 0.911 28 F CB 2.034 41.192 39.000 0.262 0.000 1.179 28 F HN 0.358 nan 8.300 nan 0.000 0.443 29 E N 3.639 123.961 120.200 0.203 0.000 2.166 29 E HA 0.273 4.624 4.350 0.001 0.000 0.275 29 E C -1.062 175.438 176.600 -0.166 0.000 0.941 29 E CA -0.831 55.582 56.400 0.022 0.000 0.784 29 E CB 1.385 31.091 29.700 0.010 0.000 1.115 29 E HN 0.610 nan 8.360 nan 0.000 0.399 30 K N 3.752 123.930 120.400 -0.369 0.000 2.201 30 K HA 0.250 4.570 4.320 0.001 0.000 0.278 30 K C -1.393 174.656 176.600 -0.918 0.000 1.027 30 K CA -0.301 55.581 56.287 -0.676 0.000 0.909 30 K CB 0.631 32.794 32.500 -0.560 0.000 1.062 30 K HN 0.571 nan 8.250 nan 0.000 0.465 31 H N 0.396 119.112 119.070 -0.590 0.000 2.928 31 H HA 0.324 4.880 4.556 0.001 0.000 0.371 31 H C -1.051 173.920 175.328 -0.595 0.000 1.186 31 H CA -0.837 54.870 56.048 -0.567 0.000 1.134 31 H CB 1.902 31.396 29.762 -0.448 0.000 1.824 31 H HN 0.206 nan 8.280 nan 0.000 0.554 32 V N 1.592 121.181 119.914 -0.541 0.000 2.509 32 V HA 0.709 4.830 4.120 0.001 0.000 0.284 32 V C 0.264 176.228 176.094 -0.217 0.000 1.047 32 V CA 0.330 62.391 62.300 -0.397 0.000 0.952 32 V CB 0.673 32.239 31.823 -0.428 0.000 0.988 32 V HN 1.000 nan 8.190 nan 0.000 0.469 33 A N 3.203 125.991 122.820 -0.054 0.000 4.431 33 A HA 1.024 5.345 4.320 0.001 0.000 0.247 33 A C 0.061 177.703 177.584 0.097 0.000 0.974 33 A CA -0.273 51.798 52.037 0.056 0.000 0.633 33 A CB 0.958 20.036 19.000 0.129 0.000 1.698 33 A HN 2.235 nan 8.150 nan 0.000 0.843 34 G N -1.340 107.521 108.800 0.102 0.000 3.226 34 G HA2 0.362 4.322 3.960 0.001 0.000 0.685 34 G HA3 0.362 4.322 3.960 0.001 0.000 0.685 34 G C 0.469 175.406 174.900 0.062 0.000 1.207 34 G CA 0.653 45.778 45.100 0.042 0.000 0.877 34 G HN 1.983 nan 8.290 nan 0.000 0.585 35 S N 0.883 116.609 115.700 0.044 0.000 2.359 35 S HA -0.169 4.301 4.470 0.001 0.000 0.223 35 S C 2.128 176.856 174.600 0.214 0.000 1.039 35 S CA 2.619 60.896 58.200 0.127 0.000 1.042 35 S CB -0.180 63.073 63.200 0.088 0.000 0.915 35 S HN 0.760 nan 8.310 nan 0.000 0.439 36 E N 0.961 121.219 120.200 0.096 0.000 2.160 36 E HA 0.004 4.354 4.350 0.001 0.000 0.195 36 E C 2.211 178.895 176.600 0.141 0.000 0.991 36 E CA 1.228 57.685 56.400 0.095 0.000 0.810 36 E CB -0.476 29.233 29.700 0.015 0.000 0.742 36 E HN 0.630 nan 8.360 nan 0.000 0.466 37 A N 0.788 123.683 122.820 0.125 0.000 1.930 37 A HA -0.120 4.201 4.320 0.001 0.000 0.215 37 A C 1.744 179.424 177.584 0.160 0.000 1.176 37 A CA 1.086 53.203 52.037 0.133 0.000 0.632 37 A CB -0.286 18.789 19.000 0.125 0.000 0.819 37 A HN 0.136 nan 8.150 nan 0.000 0.445 38 N N -0.655 118.142 118.700 0.161 0.000 2.084 38 N HA -0.180 4.561 4.740 0.001 0.000 0.190 38 N C 1.497 177.074 175.510 0.112 0.000 1.030 38 N CA 1.641 54.770 53.050 0.131 0.000 0.849 38 N CB -0.730 37.815 38.487 0.097 0.000 1.012 38 N HN 0.591 nan 8.380 nan 0.000 0.423 39 Y N 1.425 121.734 120.300 0.016 0.000 2.053 39 Y HA -0.295 4.256 4.550 0.001 0.000 0.277 39 Y C 2.787 178.690 175.900 0.005 0.000 1.159 39 Y CA 1.165 59.245 58.100 -0.033 0.000 1.125 39 Y CB -0.867 37.501 38.460 -0.153 0.000 0.969 39 Y HN 0.084 nan 8.280 nan 0.000 0.492 40 C N -0.989 118.409 119.300 0.164 0.000 2.336 40 C HA -0.264 4.196 4.460 0.001 0.000 0.275 40 C C 2.796 177.879 174.990 0.156 0.000 1.175 40 C CA 1.473 60.556 59.018 0.108 0.000 1.771 40 C CB -1.366 26.429 27.740 0.091 0.000 2.030 40 C HN 0.418 nan 8.230 nan 0.000 0.442 41 V N 1.232 121.226 119.914 0.133 0.000 2.358 41 V HA -0.186 3.935 4.120 0.001 0.000 0.246 41 V C 2.680 178.827 176.094 0.087 0.000 1.047 41 V CA 2.120 64.486 62.300 0.109 0.000 1.035 41 V CB -1.462 30.440 31.823 0.132 0.000 0.658 41 V HN 0.643 nan 8.190 nan 0.000 0.452 42 A N -0.126 122.735 122.820 0.069 0.000 1.884 42 A HA -0.305 4.015 4.320 0.001 0.000 0.219 42 A C 2.126 179.725 177.584 0.025 0.000 1.197 42 A CA 2.391 54.435 52.037 0.011 0.000 0.637 42 A CB -0.887 18.073 19.000 -0.066 0.000 0.827 42 A HN 0.480 nan 8.150 nan 0.000 0.450 43 F N -0.129 119.777 119.950 -0.074 0.000 2.043 43 F HA -0.206 4.321 4.527 0.001 0.000 0.297 43 F C 2.101 177.868 175.800 -0.056 0.000 1.121 43 F CA 2.099 60.058 58.000 -0.069 0.000 1.199 43 F CB -0.241 38.728 39.000 -0.051 0.000 0.968 43 F HN 0.246 nan 8.300 nan 0.000 0.478 44 I N 0.125 120.785 120.570 0.150 0.000 2.493 44 I HA -0.256 3.914 4.170 0.001 0.000 0.254 44 I C 1.854 177.952 176.117 -0.031 0.000 1.160 44 I CA 1.046 62.381 61.300 0.058 0.000 1.445 44 I CB -0.312 37.737 38.000 0.082 0.000 1.086 44 I HN 0.059 nan 8.210 nan 0.000 0.433 45 K N 0.624 121.003 120.400 -0.034 0.000 2.585 45 K HA -0.113 4.208 4.320 0.001 0.000 0.194 45 K C 0.770 177.314 176.600 -0.094 0.000 1.037 45 K CA 0.663 56.920 56.287 -0.051 0.000 0.964 45 K CB 0.012 32.491 32.500 -0.035 0.000 0.787 45 K HN 0.507 nan 8.250 nan 0.000 0.488 46 Q N -0.703 118.999 119.800 -0.164 0.000 2.172 46 Q HA 0.161 4.501 4.340 0.001 0.000 0.217 46 Q C 0.820 176.713 176.000 -0.178 0.000 0.832 46 Q CA 0.212 55.892 55.803 -0.205 0.000 1.010 46 Q CB 0.977 29.520 28.738 -0.326 0.000 1.133 46 Q HN 0.367 nan 8.270 nan 0.000 0.489 47 G N 1.304 110.030 108.800 -0.123 0.000 2.143 47 G HA2 -0.285 3.676 3.960 0.001 0.000 0.249 47 G HA3 -0.285 3.676 3.960 0.001 0.000 0.249 47 G C 0.062 174.916 174.900 -0.077 0.000 0.981 47 G CA 0.315 45.368 45.100 -0.078 0.000 0.665 47 G HN 0.427 nan 8.290 nan 0.000 0.528 48 N N -0.272 118.349 118.700 -0.132 0.000 2.478 48 N HA 0.575 5.315 4.740 0.001 0.000 0.275 48 N C 0.018 175.575 175.510 0.078 0.000 1.221 48 N CA -0.611 52.407 53.050 -0.054 0.000 0.979 48 N CB 0.861 39.232 38.487 -0.193 0.000 1.202 48 N HN 0.337 nan 8.380 nan 0.000 0.564 49 E N -0.315 119.975 120.200 0.150 0.000 2.250 49 E HA 0.554 4.905 4.350 0.001 0.000 0.269 49 E C -1.065 175.637 176.600 0.170 0.000 1.018 49 E CA -0.687 55.794 56.400 0.135 0.000 0.873 49 E CB 0.907 30.650 29.700 0.073 0.000 1.134 49 E HN 0.605 nan 8.360 nan 0.000 0.403 50 C N -0.156 119.202 119.300 0.097 0.000 3.170 50 C HA 0.954 5.414 4.460 0.001 0.000 0.319 50 C C 0.018 175.027 174.990 0.031 0.000 1.260 50 C CA -0.709 58.309 59.018 0.000 0.000 1.374 50 C CB 0.648 28.380 27.740 -0.013 0.000 1.739 50 C HN 0.780 nan 8.230 nan 0.000 0.479 51 G N 0.709 109.514 108.800 0.008 0.000 2.658 51 G HA2 0.793 4.754 3.960 0.001 0.000 0.292 51 G HA3 0.793 4.754 3.960 0.001 0.000 0.292 51 G C -1.866 173.081 174.900 0.079 0.000 1.320 51 G CA -0.660 44.510 45.100 0.116 0.000 0.933 51 G HN 1.019 nan 8.290 nan 0.000 0.476 52 I N 0.411 121.063 120.570 0.138 0.000 2.582 52 I HA 0.475 4.646 4.170 0.001 0.000 0.292 52 I C -1.033 175.172 176.117 0.146 0.000 1.066 52 I CA -0.971 60.390 61.300 0.103 0.000 1.053 52 I CB 2.188 40.234 38.000 0.076 0.000 1.241 52 I HN 0.284 nan 8.210 nan 0.000 0.421 53 I N 6.567 127.205 120.570 0.112 0.000 2.330 53 I HA 0.612 4.783 4.170 0.001 0.000 0.289 53 I C -0.152 175.993 176.117 0.048 0.000 1.001 53 I CA 0.009 61.373 61.300 0.107 0.000 1.193 53 I CB 1.492 39.560 38.000 0.113 0.000 1.345 53 I HN 0.629 nan 8.210 nan 0.000 0.461 54 A N 6.167 129.010 122.820 0.039 0.000 2.599 54 A HA 0.606 4.927 4.320 0.001 0.000 0.294 54 A C -1.357 176.230 177.584 0.005 0.000 1.055 54 A CA -0.829 51.217 52.037 0.015 0.000 0.683 54 A CB 1.611 20.622 19.000 0.018 0.000 1.278 54 A HN 0.555 nan 8.150 nan 0.000 0.412 55 K N 0.891 121.289 120.400 -0.003 0.000 2.274 55 K HA 0.650 4.971 4.320 0.001 0.000 0.262 55 K C -0.507 176.089 176.600 -0.007 0.000 0.961 55 K CA -0.506 55.775 56.287 -0.010 0.000 0.833 55 K CB 1.800 34.295 32.500 -0.008 0.000 1.102 55 K HN 0.928 nan 8.250 nan 0.000 0.436 56 V N -0.322 119.580 119.914 -0.021 0.000 3.158 56 V HA 0.778 4.899 4.120 0.001 0.000 0.315 56 V C 0.258 176.344 176.094 -0.013 0.000 1.148 56 V CA -0.897 61.398 62.300 -0.009 0.000 1.042 56 V CB 1.437 33.248 31.823 -0.020 0.000 1.101 56 V HN 0.757 nan 8.190 nan 0.000 0.448 57 G N -0.388 108.424 108.800 0.020 0.000 2.562 57 G HA2 0.352 4.313 3.960 0.001 0.000 0.275 57 G HA3 0.352 4.313 3.960 0.001 0.000 0.275 57 G C -0.519 174.390 174.900 0.016 0.000 1.196 57 G CA -0.183 44.934 45.100 0.028 0.000 0.908 57 G HN 0.890 nan 8.290 nan 0.000 0.524 58 D N 0.372 120.798 120.400 0.044 0.000 2.688 58 D HA 0.275 4.915 4.640 0.001 0.000 0.228 58 D C -0.455 175.918 176.300 0.123 0.000 1.116 58 D CA -0.245 53.817 54.000 0.103 0.000 1.023 58 D CB -0.330 40.524 40.800 0.089 0.000 1.100 58 D HN 0.417 nan 8.370 nan 0.000 0.487 59 D N -1.493 118.995 120.400 0.146 0.000 2.583 59 D HA 0.166 4.806 4.640 0.001 0.000 0.248 59 D C 0.943 177.324 176.300 0.134 0.000 1.209 59 D CA -0.636 53.409 54.000 0.076 0.000 0.848 59 D CB 0.790 41.587 40.800 -0.006 0.000 1.431 59 D HN -0.287 nan 8.370 nan 0.000 0.436 60 E N -0.044 120.146 120.200 -0.018 0.000 2.147 60 E HA -0.144 4.206 4.350 0.001 0.000 0.199 60 E C 1.453 178.167 176.600 0.189 0.000 1.005 60 E CA 1.265 57.679 56.400 0.024 0.000 0.810 60 E CB -0.284 29.328 29.700 -0.146 0.000 0.736 60 E HN 0.483 nan 8.360 nan 0.000 0.460 61 F N 0.225 120.247 119.950 0.121 0.000 2.259 61 F HA 0.040 4.568 4.527 0.001 0.000 0.298 61 F C 2.476 178.315 175.800 0.066 0.000 1.088 61 F CA 0.832 58.885 58.000 0.088 0.000 1.358 61 F CB -1.277 37.777 39.000 0.090 0.000 1.040 61 F HN 0.043 nan 8.300 nan 0.000 0.505 62 G N -1.253 107.687 108.800 0.233 0.000 2.421 62 G HA2 -0.283 3.678 3.960 0.001 0.000 0.216 62 G HA3 -0.283 3.678 3.960 0.001 0.000 0.216 62 G C 1.516 176.400 174.900 -0.026 0.000 1.171 62 G CA 0.592 45.725 45.100 0.055 0.000 0.775 62 G HN 0.308 nan 8.290 nan 0.000 0.543 63 Y N 0.451 120.812 120.300 0.101 0.000 2.314 63 Y HA -0.025 4.525 4.550 0.000 0.000 0.293 63 Y C 2.626 178.593 175.900 0.112 0.000 1.129 63 Y CA 1.124 59.276 58.100 0.087 0.000 1.201 63 Y CB -0.366 38.129 38.460 0.060 0.000 0.999 63 Y HN 0.267 nan 8.280 nan 0.000 0.541 64 N N -0.253 118.613 118.700 0.277 0.000 2.069 64 N HA -0.252 4.488 4.740 0.001 0.000 0.191 64 N C 2.024 177.655 175.510 0.201 0.000 1.031 64 N CA 1.100 54.284 53.050 0.222 0.000 0.852 64 N CB -0.177 38.433 38.487 0.204 0.000 1.018 64 N HN 0.335 nan 8.380 nan 0.000 0.423 65 A N 0.881 123.791 122.820 0.150 0.000 1.877 65 A HA -0.098 4.222 4.320 0.001 0.000 0.216 65 A C 2.129 179.805 177.584 0.154 0.000 1.186 65 A CA 1.010 53.128 52.037 0.135 0.000 0.620 65 A CB -0.637 18.410 19.000 0.078 0.000 0.822 65 A HN 0.346 nan 8.150 nan 0.000 0.443 66 I N -0.664 119.960 120.570 0.091 0.000 2.202 66 I HA -0.248 3.922 4.170 0.001 0.000 0.242 66 I C 2.552 178.741 176.117 0.119 0.000 1.091 66 I CA 1.616 62.957 61.300 0.068 0.000 1.368 66 I CB -0.493 37.493 38.000 -0.023 0.000 1.058 66 I HN 0.436 nan 8.210 nan 0.000 0.410 67 E N 0.241 120.543 120.200 0.170 0.000 2.051 67 E HA -0.258 4.093 4.350 0.001 0.000 0.192 67 E C 1.983 178.677 176.600 0.156 0.000 0.991 67 E CA 1.391 57.885 56.400 0.156 0.000 0.799 67 E CB -0.275 29.532 29.700 0.179 0.000 0.748 67 E HN 0.570 nan 8.360 nan 0.000 0.449 68 W N 1.610 122.938 121.300 0.046 0.000 2.317 68 W HA -0.242 4.418 4.660 0.001 0.000 0.318 68 W C 1.688 178.228 176.519 0.034 0.000 1.227 68 W CA 1.428 58.794 57.345 0.035 0.000 1.269 68 W CB -0.309 29.168 29.460 0.028 0.000 1.155 68 W HN 0.079 nan 8.180 nan 0.000 0.484 69 L N 0.095 121.383 121.223 0.108 0.000 2.072 69 L HA -0.155 4.186 4.340 0.001 0.000 0.205 69 L C 2.759 179.598 176.870 -0.051 0.000 1.079 69 L CA 1.279 56.135 54.840 0.028 0.000 0.752 69 L CB -1.081 41.057 42.059 0.132 0.000 0.906 69 L HN -0.090 nan 8.230 nan 0.000 0.436 70 R N 0.615 121.105 120.500 -0.017 0.000 2.115 70 R HA -0.194 4.146 4.340 0.001 0.000 0.239 70 R C 2.329 178.573 176.300 -0.092 0.000 1.133 70 R CA 1.962 58.043 56.100 -0.031 0.000 0.935 70 R CB -0.865 29.435 30.300 -0.000 0.000 0.853 70 R HN 0.382 nan 8.270 nan 0.000 0.433 71 G N -0.141 108.568 108.800 -0.152 0.000 2.545 71 G HA2 -0.306 3.654 3.960 0.001 0.000 0.222 71 G HA3 -0.306 3.654 3.960 0.001 0.000 0.222 71 G C 1.215 175.960 174.900 -0.259 0.000 1.126 71 G CA 0.771 45.737 45.100 -0.223 0.000 0.754 71 G HN 0.345 nan 8.290 nan 0.000 0.583 72 Q N -0.150 119.460 119.800 -0.318 0.000 2.472 72 Q HA 0.137 4.478 4.340 0.001 0.000 0.208 72 Q C 1.976 177.904 176.000 -0.121 0.000 0.958 72 Q CA 0.790 56.434 55.803 -0.265 0.000 0.932 72 Q CB 0.106 28.671 28.738 -0.290 0.000 1.007 72 Q HN 0.655 nan 8.270 nan 0.000 0.508 73 G N 0.089 108.836 108.800 -0.089 0.000 2.157 73 G HA2 -0.257 3.703 3.960 0.001 0.000 0.248 73 G HA3 -0.257 3.703 3.960 0.001 0.000 0.248 73 G C 0.267 175.166 174.900 -0.000 0.000 0.979 73 G CA 0.264 45.343 45.100 -0.035 0.000 0.650 73 G HN 0.231 nan 8.290 nan 0.000 0.529 74 V N 1.346 121.261 119.914 0.001 0.000 2.655 74 V HA 0.239 4.359 4.120 0.001 0.000 0.300 74 V C 0.896 177.019 176.094 0.049 0.000 1.044 74 V CA -0.017 62.306 62.300 0.039 0.000 1.095 74 V CB 1.416 33.269 31.823 0.050 0.000 0.952 74 V HN 0.356 nan 8.190 nan 0.000 0.485 75 D N 3.656 124.103 120.400 0.078 0.000 2.346 75 D HA 0.045 4.686 4.640 0.001 0.000 0.267 75 D C 0.737 177.100 176.300 0.106 0.000 1.320 75 D CA 0.092 54.155 54.000 0.105 0.000 0.951 75 D CB 1.025 41.928 40.800 0.173 0.000 1.079 75 D HN 0.453 nan 8.370 nan 0.000 0.509 76 V N 1.585 121.534 119.914 0.058 0.000 3.542 76 V HA 0.068 4.188 4.120 0.001 0.000 0.296 76 V C 1.575 177.659 176.094 -0.015 0.000 1.364 76 V CA 0.630 62.952 62.300 0.037 0.000 1.118 76 V CB -0.205 31.631 31.823 0.022 0.000 0.972 76 V HN 0.425 nan 8.190 nan 0.000 0.430 77 S N -0.504 115.161 115.700 -0.058 0.000 2.522 77 S HA -0.022 4.449 4.470 0.001 0.000 0.227 77 S C 1.423 175.776 174.600 -0.411 0.000 0.986 77 S CA 0.718 58.788 58.200 -0.217 0.000 0.929 77 S CB -0.820 62.222 63.200 -0.263 0.000 0.769 77 S HN 0.779 nan 8.310 nan 0.000 0.529 78 H N 0.296 119.240 119.070 -0.210 0.000 2.519 78 H HA 0.412 4.969 4.556 0.001 0.000 0.289 78 H C 0.090 175.362 175.328 -0.093 0.000 1.040 78 H CA -0.073 55.832 56.048 -0.238 0.000 1.165 78 H CB -0.031 29.418 29.762 -0.522 0.000 1.462 78 H HN 0.443 nan 8.280 nan 0.000 0.555 79 M N 1.004 120.597 119.600 -0.013 0.000 2.291 79 M HA 0.173 4.654 4.480 0.001 0.000 0.324 79 M C 0.236 176.516 176.300 -0.033 0.000 1.148 79 M CA -0.149 55.147 55.300 -0.006 0.000 1.104 79 M CB 1.017 33.606 32.600 -0.018 0.000 1.483 79 M HN -0.205 nan 8.290 nan 0.000 0.467 80 K N 2.761 123.145 120.400 -0.025 0.000 2.164 80 K HA 0.582 4.903 4.320 0.001 0.000 0.258 80 K C -0.856 175.714 176.600 -0.050 0.000 0.951 80 K CA -0.337 55.931 56.287 -0.033 0.000 0.844 80 K CB 1.409 33.900 32.500 -0.016 0.000 1.099 80 K HN 0.630 nan 8.250 nan 0.000 0.435 81 I N 1.688 122.224 120.570 -0.056 0.000 2.336 81 I HA 0.171 4.342 4.170 0.001 0.000 0.292 81 I C 0.007 176.110 176.117 -0.023 0.000 0.991 81 I CA -0.477 60.786 61.300 -0.062 0.000 1.227 81 I CB 1.381 39.332 38.000 -0.082 0.000 1.366 81 I HN 0.372 nan 8.210 nan 0.000 0.466 82 D N 8.817 129.210 120.400 -0.013 0.000 2.454 82 D HA 0.291 4.932 4.640 0.001 0.000 0.247 82 D C -2.022 174.286 176.300 0.013 0.000 1.129 82 D CA -1.638 52.363 54.000 0.002 0.000 0.877 82 D CB 2.557 43.358 40.800 0.002 0.000 1.082 82 D HN 0.189 nan 8.370 nan 0.000 0.537 83 P HA -0.118 nan 4.420 nan 0.000 0.221 83 P C 1.240 178.552 177.300 0.019 0.000 1.145 83 P CA 0.853 63.966 63.100 0.022 0.000 0.795 83 P CB 0.297 32.009 31.700 0.020 0.000 0.775 84 S N -2.161 113.549 115.700 0.016 0.000 2.496 84 S HA 0.327 4.798 4.470 0.001 0.000 0.224 84 S C 0.960 175.572 174.600 0.019 0.000 0.996 84 S CA 0.176 58.385 58.200 0.015 0.000 0.927 84 S CB -0.229 62.978 63.200 0.011 0.000 0.774 84 S HN 0.106 nan 8.310 nan 0.000 0.524 85 A N 1.961 124.795 122.820 0.023 0.000 2.469 85 A HA 0.817 5.138 4.320 0.001 0.000 0.299 85 A C -3.064 174.547 177.584 0.045 0.000 1.098 85 A CA -2.124 49.932 52.037 0.032 0.000 0.737 85 A CB 1.084 20.101 19.000 0.028 0.000 1.312 85 A HN 0.189 nan 8.150 nan 0.000 0.414 86 P HA 0.304 nan 4.420 nan 0.000 0.281 86 P C -0.207 177.159 177.300 0.110 0.000 1.249 86 P CA 0.041 63.194 63.100 0.088 0.000 0.810 86 P CB 0.626 32.390 31.700 0.106 0.000 1.008 87 T N 1.294 115.936 114.554 0.146 0.000 2.928 87 T HA 0.248 4.598 4.350 0.001 0.000 0.305 87 T C 1.039 175.852 174.700 0.188 0.000 1.035 87 T CA 0.543 62.741 62.100 0.163 0.000 1.145 87 T CB -0.056 68.942 68.868 0.218 0.000 0.963 87 T HN 0.542 nan 8.240 nan 0.000 0.545 88 G N 2.213 111.100 108.800 0.145 0.000 2.441 88 G HA2 0.519 4.479 3.960 0.001 0.000 0.243 88 G HA3 0.519 4.479 3.960 0.001 0.000 0.243 88 G C -0.178 174.839 174.900 0.194 0.000 1.281 88 G CA -0.575 44.624 45.100 0.166 0.000 0.854 88 G HN 0.894 nan 8.290 nan 0.000 0.560 89 I N -0.303 120.422 120.570 0.259 0.000 3.074 89 I HA 0.943 5.114 4.170 0.001 0.000 0.310 89 I C -1.271 175.089 176.117 0.404 0.000 1.153 89 I CA -1.536 59.897 61.300 0.221 0.000 0.993 89 I CB 2.743 40.817 38.000 0.122 0.000 1.237 89 I HN 0.504 nan 8.210 nan 0.000 0.443 90 F N 1.204 121.155 119.950 0.002 0.000 2.654 90 F HA 0.760 5.287 4.527 0.001 0.000 0.308 90 F C -2.227 173.496 175.800 -0.128 0.000 1.108 90 F CA -1.337 56.681 58.000 0.031 0.000 0.957 90 F CB 1.041 40.019 39.000 -0.037 0.000 1.309 90 F HN 0.342 nan 8.300 nan 0.000 0.446 91 F N 2.671 122.657 119.950 0.060 0.000 2.425 91 F HA 0.662 5.190 4.527 0.001 0.000 0.331 91 F C 0.097 175.905 175.800 0.013 0.000 1.085 91 F CA -1.051 56.947 58.000 -0.004 0.000 1.028 91 F CB 1.643 40.670 39.000 0.045 0.000 1.177 91 F HN 0.361 nan 8.300 nan 0.000 0.487 92 I N 2.216 122.889 120.570 0.172 0.000 2.328 92 I HA 0.221 4.392 4.170 0.001 0.000 0.287 92 I C -0.399 175.829 176.117 0.186 0.000 1.012 92 I CA -0.645 60.748 61.300 0.155 0.000 1.195 92 I CB 1.343 39.381 38.000 0.063 0.000 1.350 92 I HN 0.559 nan 8.210 nan 0.000 0.464 93 Q N 7.286 127.191 119.800 0.176 0.000 2.337 93 Q HA 0.299 4.639 4.340 0.001 0.000 0.255 93 Q C -0.687 175.377 176.000 0.106 0.000 0.997 93 Q CA -0.461 55.429 55.803 0.147 0.000 0.925 93 Q CB 0.707 29.544 28.738 0.165 0.000 1.212 93 Q HN 0.537 nan 8.270 nan 0.000 0.436 94 R N 2.910 123.427 120.500 0.028 0.000 2.312 94 R HA 0.224 4.564 4.340 0.001 0.000 0.311 94 R C -0.377 175.933 176.300 0.018 0.000 1.004 94 R CA -0.444 55.604 56.100 -0.086 0.000 0.902 94 R CB 0.591 30.673 30.300 -0.363 0.000 1.073 94 R HN 0.940 nan 8.270 nan 0.000 0.457 95 H N -0.495 118.640 119.070 0.107 0.000 2.958 95 H HA -0.287 4.269 4.556 0.001 0.000 0.274 95 H C -1.089 174.334 175.328 0.158 0.000 1.184 95 H CA 0.750 56.861 56.048 0.105 0.000 1.143 95 H CB -1.213 28.602 29.762 0.088 0.000 1.297 95 H HN 0.595 nan 8.280 nan 0.000 0.356 96 Y N 0.617 121.003 120.300 0.142 0.000 2.401 96 Y HA 0.313 4.863 4.550 0.001 0.000 0.330 96 Y C -2.493 173.454 175.900 0.080 0.000 1.071 96 Y CA -2.361 55.798 58.100 0.098 0.000 1.049 96 Y CB 1.668 40.177 38.460 0.083 0.000 1.239 96 Y HN -0.226 nan 8.280 nan 0.000 0.437 97 P HA 0.116 nan 4.420 nan 0.000 0.257 97 P C -0.938 176.152 177.300 -0.351 0.000 1.325 97 P CA 0.379 62.914 63.100 -0.941 0.000 0.850 97 P CB 0.617 31.887 31.700 -0.716 0.000 1.324 98 V N 2.226 122.056 119.914 -0.139 0.000 2.378 98 V HA 0.327 4.448 4.120 0.001 0.000 0.288 98 V C -2.389 173.710 176.094 0.008 0.000 1.016 98 V CA -2.427 59.842 62.300 -0.052 0.000 0.840 98 V CB 1.623 33.430 31.823 -0.027 0.000 0.994 98 V HN -0.086 nan 8.190 nan 0.000 0.431 99 P HA 0.296 nan 4.420 nan 0.000 0.268 99 P C 0.850 178.084 177.300 -0.110 0.000 1.208 99 P CA 0.201 63.280 63.100 -0.034 0.000 0.777 99 P CB 0.512 32.189 31.700 -0.038 0.000 0.875 100 L N -2.872 118.150 121.223 -0.335 0.000 3.271 100 L HA -0.287 4.053 4.340 0.001 0.000 0.385 100 L C 0.861 177.698 176.870 -0.056 0.000 0.696 100 L CA 1.407 56.069 54.840 -0.297 0.000 3.118 100 L CB -1.472 40.506 42.059 -0.135 0.000 0.639 100 L HN 0.430 nan 8.230 nan 0.000 0.752 101 K N 1.445 121.866 120.400 0.036 0.000 2.219 101 K HA 0.493 4.813 4.320 0.001 0.000 0.258 101 K C 0.128 176.846 176.600 0.197 0.000 1.008 101 K CA 0.172 56.518 56.287 0.099 0.000 0.928 101 K CB 1.433 33.973 32.500 0.066 0.000 0.983 101 K HN 0.099 nan 8.250 nan 0.000 0.484 102 S N 0.728 116.522 115.700 0.156 0.000 2.599 102 S HA 0.369 4.839 4.470 0.001 0.000 0.294 102 S C -1.187 173.486 174.600 0.122 0.000 1.094 102 S CA -0.736 57.555 58.200 0.152 0.000 0.931 102 S CB 1.848 65.130 63.200 0.137 0.000 1.093 102 S HN 0.427 nan 8.310 nan 0.000 0.488 103 E N 0.737 121.009 120.200 0.120 0.000 2.272 103 E HA 0.474 4.825 4.350 0.001 0.000 0.269 103 E C -1.376 175.285 176.600 0.100 0.000 0.877 103 E CA -0.474 55.988 56.400 0.103 0.000 0.755 103 E CB 2.042 31.803 29.700 0.102 0.000 1.192 103 E HN 0.412 nan 8.360 nan 0.000 0.422 104 S N 2.131 117.848 115.700 0.029 0.000 2.508 104 S HA 0.495 4.966 4.470 0.001 0.000 0.284 104 S C -0.483 173.996 174.600 -0.201 0.000 1.192 104 S CA -0.509 57.639 58.200 -0.087 0.000 1.070 104 S CB 0.425 63.353 63.200 -0.453 0.000 1.004 104 S HN 0.298 nan 8.310 nan 0.000 0.493 105 I N 3.474 124.011 120.570 -0.055 0.000 2.410 105 I HA 0.343 4.513 4.170 0.001 0.000 0.286 105 I C -1.187 175.008 176.117 0.130 0.000 1.009 105 I CA -0.361 60.962 61.300 0.039 0.000 1.111 105 I CB 0.927 39.033 38.000 0.177 0.000 1.262 105 I HN 0.514 nan 8.210 nan 0.000 0.443 106 Y N 5.392 125.810 120.300 0.196 0.000 2.334 106 Y HA 0.435 4.986 4.550 0.001 0.000 0.328 106 Y C -0.620 175.289 175.900 0.015 0.000 1.130 106 Y CA -0.370 57.837 58.100 0.179 0.000 1.163 106 Y CB 0.957 39.445 38.460 0.047 0.000 1.207 106 Y HN 0.375 nan 8.280 nan 0.000 0.471 107 Y N 2.996 123.510 120.300 0.356 0.000 2.662 107 Y HA 0.313 4.864 4.550 0.001 0.000 0.358 107 Y C 0.611 176.630 175.900 0.198 0.000 1.041 107 Y CA -0.615 57.628 58.100 0.238 0.000 1.184 107 Y CB 0.642 39.242 38.460 0.232 0.000 1.114 107 Y HN 0.623 nan 8.280 nan 0.000 0.650 108 R N -1.124 119.497 120.500 0.201 0.000 2.541 108 R HA 0.270 4.611 4.340 0.001 0.000 0.332 108 R C -0.167 176.155 176.300 0.036 0.000 0.951 108 R CA -0.621 55.549 56.100 0.116 0.000 1.136 108 R CB 0.283 30.615 30.300 0.053 0.000 1.449 108 R HN -0.017 nan 8.270 nan 0.000 0.531 109 K N 2.007 122.421 120.400 0.024 0.000 2.436 109 K HA 0.140 4.461 4.320 0.001 0.000 0.282 109 K C 0.718 177.329 176.600 0.019 0.000 1.044 109 K CA 1.441 57.727 56.287 -0.003 0.000 1.028 109 K CB 0.361 32.856 32.500 -0.007 0.000 0.919 109 K HN 0.457 nan 8.250 nan 0.000 0.474 110 G N 2.920 111.720 108.800 0.001 0.000 2.176 110 G HA2 -0.303 3.658 3.960 0.001 0.000 0.252 110 G HA3 -0.303 3.658 3.960 0.001 0.000 0.252 110 G C 0.091 175.006 174.900 0.024 0.000 1.024 110 G CA 0.547 45.652 45.100 0.009 0.000 0.755 110 G HN 0.861 nan 8.290 nan 0.000 0.507 111 S N -0.888 114.829 115.700 0.027 0.000 2.589 111 S HA 0.703 5.173 4.470 0.001 0.000 0.265 111 S C 1.919 176.534 174.600 0.025 0.000 1.342 111 S CA 0.467 58.693 58.200 0.044 0.000 1.005 111 S CB 1.605 64.835 63.200 0.051 0.000 0.909 111 S HN 1.730 nan 8.310 nan 0.000 0.555 112 A N 2.270 125.111 122.820 0.035 0.000 1.873 112 A HA 0.033 4.353 4.320 0.001 0.000 0.218 112 A C 2.331 179.920 177.584 0.008 0.000 1.193 112 A CA 2.073 54.122 52.037 0.021 0.000 0.629 112 A CB -2.043 16.973 19.000 0.027 0.000 0.826 112 A HN 1.303 nan 8.150 nan 0.000 0.447 113 G N -0.172 108.635 108.800 0.010 0.000 2.503 113 G HA2 -0.299 3.661 3.960 0.001 0.000 0.221 113 G HA3 -0.299 3.661 3.960 0.001 0.000 0.221 113 G C 1.920 176.802 174.900 -0.030 0.000 1.131 113 G CA 2.081 47.176 45.100 -0.008 0.000 0.756 113 G HN 1.040 nan 8.290 nan 0.000 0.572 114 S N 0.199 115.879 115.700 -0.032 0.000 2.447 114 S HA 0.042 4.513 4.470 0.001 0.000 0.233 114 S C 1.755 176.330 174.600 -0.042 0.000 1.006 114 S CA 0.968 59.136 58.200 -0.053 0.000 0.957 114 S CB -0.056 63.109 63.200 -0.057 0.000 0.773 114 S HN 0.406 nan 8.310 nan 0.000 0.507 115 K N 1.303 121.688 120.400 -0.025 0.000 2.469 115 K HA 0.266 4.587 4.320 0.001 0.000 0.201 115 K C 0.245 176.833 176.600 -0.019 0.000 1.028 115 K CA -0.264 56.011 56.287 -0.020 0.000 1.170 115 K CB -0.132 32.362 32.500 -0.010 0.000 0.874 115 K HN 0.407 nan 8.250 nan 0.000 0.507 116 L N 2.889 124.097 121.223 -0.026 0.000 2.584 116 L HA -0.022 4.318 4.340 0.001 0.000 0.272 116 L C 0.318 177.173 176.870 -0.025 0.000 1.195 116 L CA 0.964 55.790 54.840 -0.024 0.000 0.920 116 L CB 0.238 42.276 42.059 -0.033 0.000 1.173 116 L HN 0.193 nan 8.230 nan 0.000 0.489 117 S N 4.929 120.621 115.700 -0.014 0.000 2.709 117 S HA 0.601 5.072 4.470 0.001 0.000 0.302 117 S C -2.195 172.404 174.600 -0.003 0.000 1.127 117 S CA -1.216 56.977 58.200 -0.012 0.000 0.905 117 S CB 1.921 65.117 63.200 -0.008 0.000 1.151 117 S HN 0.426 nan 8.310 nan 0.000 0.510 118 P HA -0.016 nan 4.420 nan 0.000 0.218 118 P C 0.562 177.875 177.300 0.022 0.000 1.148 118 P CA 1.186 64.294 63.100 0.015 0.000 0.822 118 P CB -0.074 31.637 31.700 0.018 0.000 0.784 119 E N -1.049 119.162 120.200 0.017 0.000 2.478 119 E HA -0.105 4.245 4.350 0.001 0.000 0.198 119 E C 1.160 177.776 176.600 0.027 0.000 1.046 119 E CA 0.775 57.188 56.400 0.021 0.000 0.870 119 E CB -0.587 29.122 29.700 0.014 0.000 0.818 119 E HN 0.319 nan 8.360 nan 0.000 0.527 120 D N -0.736 119.680 120.400 0.028 0.000 2.323 120 D HA -0.024 4.617 4.640 0.001 0.000 0.218 120 D C 0.380 176.716 176.300 0.060 0.000 0.973 120 D CA 0.187 54.208 54.000 0.036 0.000 0.890 120 D CB 0.158 40.973 40.800 0.024 0.000 1.011 120 D HN 0.100 nan 8.370 nan 0.000 0.499 121 V N 2.209 122.153 119.914 0.051 0.000 2.446 121 V HA 0.107 4.228 4.120 0.001 0.000 0.276 121 V C -0.355 175.784 176.094 0.074 0.000 1.030 121 V CA -0.226 62.113 62.300 0.065 0.000 1.033 121 V CB 0.649 32.492 31.823 0.034 0.000 0.993 121 V HN -0.009 nan 8.190 nan 0.000 0.477 122 D N 4.383 124.849 120.400 0.110 0.000 2.280 122 D HA 0.136 4.777 4.640 0.001 0.000 0.236 122 D C 0.914 177.273 176.300 0.097 0.000 1.082 122 D CA 0.086 54.150 54.000 0.108 0.000 0.834 122 D CB 2.027 42.912 40.800 0.141 0.000 1.100 122 D HN 0.901 nan 8.370 nan 0.000 0.486 123 E N 3.409 123.650 120.200 0.069 0.000 2.097 123 E HA -0.264 4.086 4.350 0.001 0.000 0.196 123 E C 1.228 177.856 176.600 0.047 0.000 1.000 123 E CA 1.377 57.807 56.400 0.050 0.000 0.804 123 E CB 0.070 29.797 29.700 0.046 0.000 0.740 123 E HN 0.618 nan 8.360 nan 0.000 0.454 124 E N -0.825 119.416 120.200 0.068 0.000 2.150 124 E HA -0.186 4.164 4.350 0.001 0.000 0.193 124 E C 1.779 178.434 176.600 0.091 0.000 0.985 124 E CA 0.944 57.386 56.400 0.071 0.000 0.814 124 E CB -0.172 29.577 29.700 0.081 0.000 0.752 124 E HN 0.519 nan 8.360 nan 0.000 0.466 125 Y N 0.116 120.376 120.300 -0.067 0.000 2.133 125 Y HA -0.238 4.313 4.550 0.001 0.000 0.287 125 Y C 2.164 177.981 175.900 -0.138 0.000 1.134 125 Y CA 1.072 59.064 58.100 -0.180 0.000 1.133 125 Y CB 0.047 38.264 38.460 -0.404 0.000 0.987 125 Y HN -0.132 nan 8.280 nan 0.000 0.502 126 V N 1.676 121.511 119.914 -0.131 0.000 2.332 126 V HA -0.284 3.837 4.120 0.001 0.000 0.248 126 V C 0.767 176.768 176.094 -0.154 0.000 1.055 126 V CA 2.030 64.214 62.300 -0.192 0.000 1.038 126 V CB -0.771 31.006 31.823 -0.077 0.000 0.651 126 V HN 0.311 nan 8.190 nan 0.000 0.450 127 K N 0.962 121.315 120.400 -0.078 0.000 2.312 127 K HA 0.387 4.708 4.320 0.001 0.000 0.287 127 K C 0.456 177.015 176.600 -0.068 0.000 1.062 127 K CA 0.750 57.003 56.287 -0.057 0.000 0.934 127 K CB 1.117 33.607 32.500 -0.015 0.000 1.027 127 K HN 0.384 nan 8.250 nan 0.000 0.478 128 S N 0.103 115.755 115.700 -0.081 0.000 1.815 128 S HA -0.109 4.361 4.470 0.001 0.000 0.240 128 S C 0.063 174.584 174.600 -0.133 0.000 1.262 128 S CA -0.095 58.057 58.200 -0.079 0.000 1.069 128 S CB -1.543 61.624 63.200 -0.054 0.000 1.331 128 S HN 0.969 nan 8.310 nan 0.000 0.597 129 A N 1.619 124.326 122.820 -0.188 0.000 2.302 129 A HA 0.662 4.982 4.320 0.001 0.000 0.285 129 A C 0.837 178.341 177.584 -0.134 0.000 1.105 129 A CA 0.209 52.125 52.037 -0.202 0.000 0.816 129 A CB 0.371 19.220 19.000 -0.252 0.000 1.067 129 A HN 0.418 nan 8.150 nan 0.000 0.489 130 D N 0.088 120.396 120.400 -0.154 0.000 2.327 130 D HA 0.107 4.748 4.640 0.001 0.000 0.205 130 D C -0.053 176.204 176.300 -0.071 0.000 0.989 130 D CA 0.694 54.636 54.000 -0.097 0.000 0.873 130 D CB 0.417 41.120 40.800 -0.161 0.000 0.955 130 D HN 0.275 nan 8.370 nan 0.000 0.515 131 L N 1.480 122.606 121.223 -0.161 0.000 2.436 131 L HA 0.352 4.692 4.340 0.001 0.000 0.268 131 L C -1.514 175.280 176.870 -0.126 0.000 0.974 131 L CA -0.610 54.180 54.840 -0.083 0.000 0.826 131 L CB 2.916 44.929 42.059 -0.078 0.000 1.291 131 L HN -0.322 nan 8.230 nan 0.000 0.406 132 V N 2.884 122.759 119.914 -0.065 0.000 2.487 132 V HA 0.454 4.574 4.120 0.001 0.000 0.298 132 V C -1.033 175.123 176.094 0.104 0.000 1.028 132 V CA -0.637 61.649 62.300 -0.023 0.000 0.860 132 V CB 1.790 33.604 31.823 -0.015 0.000 0.991 132 V HN 0.797 nan 8.190 nan 0.000 0.427 133 H N 2.654 121.734 119.070 0.017 0.000 2.771 133 H HA 0.808 5.365 4.556 0.001 0.000 0.361 133 H C -0.549 174.774 175.328 -0.007 0.000 1.108 133 H CA 0.166 56.225 56.048 0.019 0.000 1.201 133 H CB 2.193 31.853 29.762 -0.169 0.000 1.681 133 H HN 0.715 nan 8.280 nan 0.000 0.534 134 S N 2.683 118.038 115.700 -0.575 0.000 2.973 134 S HA 0.781 5.252 4.470 0.001 0.000 0.317 134 S C -1.360 172.724 174.600 -0.860 0.000 1.196 134 S CA 0.004 57.867 58.200 -0.562 0.000 0.894 134 S CB 0.698 63.708 63.200 -0.316 0.000 1.292 134 S HN 1.119 nan 8.310 nan 0.000 0.614 135 S N -0.995 114.335 115.700 -0.616 0.000 2.656 135 S HA 0.594 5.064 4.470 0.001 0.000 0.273 135 S C 0.965 175.300 174.600 -0.441 0.000 1.168 135 S CA -0.063 57.561 58.200 -0.959 0.000 0.817 135 S CB 0.598 63.444 63.200 -0.591 0.000 1.146 135 S HN 1.259 nan 8.310 nan 0.000 0.475 136 G N 0.493 109.092 108.800 -0.334 0.000 2.448 136 G HA2 -0.018 3.942 3.960 0.001 0.000 0.219 136 G HA3 -0.018 3.942 3.960 0.001 0.000 0.219 136 G C 1.083 175.887 174.900 -0.161 0.000 1.127 136 G CA 0.864 46.069 45.100 0.175 0.000 0.766 136 G HN 0.704 nan 8.290 nan 0.000 0.552 137 I N 1.062 121.493 120.570 -0.232 0.000 2.335 137 I HA -0.161 4.009 4.170 0.001 0.000 0.251 137 I C 2.771 178.676 176.117 -0.353 0.000 1.129 137 I CA 1.402 62.500 61.300 -0.337 0.000 1.402 137 I CB -0.293 37.552 38.000 -0.258 0.000 1.069 137 I HN 0.059 nan 8.210 nan 0.000 0.424 138 T N 0.608 115.010 114.554 -0.254 0.000 2.985 138 T HA -0.014 4.336 4.350 0.001 0.000 0.266 138 T C 1.699 176.279 174.700 -0.200 0.000 1.076 138 T CA 0.760 62.734 62.100 -0.210 0.000 1.135 138 T CB -0.036 68.728 68.868 -0.174 0.000 0.890 138 T HN 0.081 nan 8.240 nan 0.000 0.480 139 L N 0.726 121.838 121.223 -0.184 0.000 2.313 139 L HA 0.313 4.653 4.340 0.001 0.000 0.214 139 L C 2.464 179.123 176.870 -0.351 0.000 1.119 139 L CA 0.705 55.476 54.840 -0.114 0.000 0.809 139 L CB -0.761 41.385 42.059 0.145 0.000 0.933 139 L HN 0.227 nan 8.230 nan 0.000 0.449 140 A N -0.313 122.038 122.820 -0.782 0.000 1.956 140 A HA 0.019 4.340 4.320 0.001 0.000 0.212 140 A C 2.119 179.381 177.584 -0.537 0.000 1.188 140 A CA 0.851 52.229 52.037 -1.099 0.000 0.675 140 A CB -0.484 17.405 19.000 -1.850 0.000 0.845 140 A HN 0.414 nan 8.150 nan 0.000 0.455 141 I N -2.123 118.197 120.570 -0.416 0.000 2.493 141 I HA 0.030 4.201 4.170 0.001 0.000 0.254 141 I C 0.734 176.738 176.117 -0.189 0.000 1.160 141 I CA 1.090 62.214 61.300 -0.292 0.000 1.445 141 I CB -0.222 37.626 38.000 -0.253 0.000 1.086 141 I HN 0.335 nan 8.210 nan 0.000 0.433 142 S N -0.462 115.142 115.700 -0.160 0.000 2.597 142 S HA 0.226 4.697 4.470 0.001 0.000 0.274 142 S C 0.445 174.997 174.600 -0.079 0.000 1.132 142 S CA -0.212 57.928 58.200 -0.099 0.000 0.835 142 S CB 1.121 64.273 63.200 -0.080 0.000 1.092 142 S HN 0.300 nan 8.310 nan 0.000 0.457 143 S N 1.036 116.703 115.700 -0.056 0.000 2.406 143 S HA -0.114 4.356 4.470 0.001 0.000 0.228 143 S C 2.021 176.588 174.600 -0.054 0.000 1.020 143 S CA 2.175 60.345 58.200 -0.050 0.000 0.965 143 S CB -1.462 61.713 63.200 -0.041 0.000 0.798 143 S HN 1.506 nan 8.310 nan 0.000 0.488 144 T N 0.234 114.759 114.554 -0.047 0.000 2.708 144 T HA 0.063 4.414 4.350 0.001 0.000 0.266 144 T C 2.063 176.737 174.700 -0.044 0.000 1.037 144 T CA 1.427 63.503 62.100 -0.041 0.000 1.146 144 T CB -1.194 67.655 68.868 -0.031 0.000 0.865 144 T HN 0.578 nan 8.240 nan 0.000 0.435 145 A N 2.304 125.090 122.820 -0.057 0.000 1.908 145 A HA -0.115 4.205 4.320 0.001 0.000 0.218 145 A C 2.429 179.977 177.584 -0.061 0.000 1.181 145 A CA 2.104 54.100 52.037 -0.068 0.000 0.627 145 A CB -0.830 18.113 19.000 -0.095 0.000 0.818 145 A HN 0.617 nan 8.150 nan 0.000 0.445 146 K N -0.076 120.293 120.400 -0.051 0.000 2.057 146 K HA -0.193 4.128 4.320 0.001 0.000 0.207 146 K C 1.834 178.459 176.600 0.043 0.000 1.049 146 K CA 1.748 58.034 56.287 -0.001 0.000 0.931 146 K CB -0.228 32.271 32.500 -0.001 0.000 0.714 146 K HN 0.646 nan 8.250 nan 0.000 0.440 147 E N 0.249 120.432 120.200 -0.028 0.000 2.077 147 E HA -0.175 4.176 4.350 0.001 0.000 0.193 147 E C 2.013 178.636 176.600 0.039 0.000 0.989 147 E CA 1.062 57.449 56.400 -0.021 0.000 0.800 147 E CB -0.181 29.490 29.700 -0.049 0.000 0.746 147 E HN 0.435 nan 8.360 nan 0.000 0.452 148 A N 0.987 123.806 122.820 -0.003 0.000 1.948 148 A HA -0.207 4.114 4.320 0.001 0.000 0.220 148 A C 2.489 180.030 177.584 -0.072 0.000 1.177 148 A CA 1.536 53.559 52.037 -0.023 0.000 0.636 148 A CB -0.716 18.261 19.000 -0.038 0.000 0.815 148 A HN 0.141 nan 8.150 nan 0.000 0.449 149 V N -1.779 118.063 119.914 -0.120 0.000 2.379 149 V HA -0.229 3.891 4.120 0.001 0.000 0.245 149 V C 2.295 178.109 176.094 -0.467 0.000 1.044 149 V CA 1.730 63.797 62.300 -0.389 0.000 1.036 149 V CB -1.093 30.436 31.823 -0.490 0.000 0.664 149 V HN 0.615 nan 8.190 nan 0.000 0.453 150 Y N 1.039 121.161 120.300 -0.296 0.000 2.053 150 Y HA -0.333 4.217 4.550 0.001 0.000 0.277 150 Y C 2.586 178.453 175.900 -0.056 0.000 1.159 150 Y CA 2.341 60.371 58.100 -0.116 0.000 1.125 150 Y CB -0.677 37.837 38.460 0.088 0.000 0.969 150 Y HN 0.169 nan 8.280 nan 0.000 0.492 151 K N 0.027 120.507 120.400 0.134 0.000 2.001 151 K HA -0.256 4.065 4.320 0.001 0.000 0.214 151 K C 2.302 178.922 176.600 0.032 0.000 1.050 151 K CA 1.741 58.082 56.287 0.089 0.000 0.934 151 K CB -0.532 32.007 32.500 0.065 0.000 0.718 151 K HN 0.252 nan 8.250 nan 0.000 0.443 152 A N 0.073 122.880 122.820 -0.022 0.000 1.978 152 A HA -0.146 4.175 4.320 0.001 0.000 0.220 152 A C 1.943 179.583 177.584 0.093 0.000 1.170 152 A CA 1.393 53.437 52.037 0.011 0.000 0.636 152 A CB -0.681 18.311 19.000 -0.014 0.000 0.810 152 A HN 0.413 nan 8.150 nan 0.000 0.448 153 F N 0.436 120.161 119.950 -0.375 0.000 2.335 153 F HA 0.014 4.542 4.527 0.001 0.000 0.296 153 F C 2.225 177.813 175.800 -0.353 0.000 1.091 153 F CA 0.847 58.486 58.000 -0.603 0.000 1.399 153 F CB -0.326 37.841 39.000 -1.388 0.000 1.067 153 F HN 0.561 nan 8.300 nan 0.000 0.520 154 E N -0.124 120.117 120.200 0.067 0.000 2.416 154 E HA -0.010 4.341 4.350 0.001 0.000 0.189 154 E C 1.149 177.840 176.600 0.153 0.000 1.091 154 E CA 0.575 57.154 56.400 0.300 0.000 0.889 154 E CB -0.436 29.541 29.700 0.462 0.000 1.015 154 E HN 0.433 nan 8.360 nan 0.000 0.479 155 I N -0.353 120.266 120.570 0.082 0.000 4.774 155 I HA 0.128 4.299 4.170 0.001 0.000 0.330 155 I C 2.113 178.242 176.117 0.020 0.000 1.287 155 I CA 0.427 61.757 61.300 0.051 0.000 1.311 155 I CB 0.487 38.509 38.000 0.037 0.000 1.315 155 I HN 0.131 nan 8.210 nan 0.000 0.459 156 A N 0.921 123.738 122.820 -0.005 0.000 1.930 156 A HA -0.181 4.139 4.320 0.001 0.000 0.217 156 A C 1.996 179.555 177.584 -0.041 0.000 1.175 156 A CA 2.065 54.072 52.037 -0.050 0.000 0.627 156 A CB -0.410 18.517 19.000 -0.122 0.000 0.815 156 A HN 0.606 nan 8.150 nan 0.000 0.443 157 S N -2.267 113.424 115.700 -0.016 0.000 1.891 157 S HA -0.262 4.209 4.470 0.001 0.000 0.224 157 S C 0.176 174.777 174.600 0.003 0.000 0.993 157 S CA 1.392 59.596 58.200 0.006 0.000 1.595 157 S CB -2.049 61.162 63.200 0.018 0.000 2.103 157 S HN 0.700 nan 8.310 nan 0.000 0.555 158 N N 1.967 120.652 118.700 -0.024 0.000 2.295 158 N HA 0.651 5.392 4.740 0.001 0.000 0.293 158 N C -0.868 174.577 175.510 -0.107 0.000 1.040 158 N CA -0.595 52.442 53.050 -0.021 0.000 0.840 158 N CB 2.060 40.594 38.487 0.080 0.000 1.468 158 N HN 0.509 nan 8.380 nan 0.000 0.478 159 R N 0.052 120.440 120.500 -0.186 0.000 2.854 159 R HA 0.641 4.981 4.340 0.001 0.000 0.271 159 R C -0.811 175.419 176.300 -0.118 0.000 0.994 159 R CA -0.870 54.987 56.100 -0.406 0.000 0.945 159 R CB 2.158 31.828 30.300 -1.049 0.000 1.194 159 R HN 0.453 nan 8.270 nan 0.000 0.476 160 S N 1.725 117.417 115.700 -0.013 0.000 2.614 160 S HA 0.559 5.030 4.470 0.001 0.000 0.275 160 S C -1.847 172.922 174.600 0.282 0.000 1.161 160 S CA -0.638 57.717 58.200 0.258 0.000 0.969 160 S CB 0.742 64.166 63.200 0.373 0.000 1.059 160 S HN 0.475 nan 8.310 nan 0.000 0.482 161 F N 4.095 124.092 119.950 0.077 0.000 2.518 161 F HA 0.525 5.053 4.527 0.001 0.000 0.323 161 F C -0.713 175.072 175.800 -0.026 0.000 1.129 161 F CA -0.672 57.305 58.000 -0.038 0.000 0.920 161 F CB 1.519 40.561 39.000 0.070 0.000 1.160 161 F HN 0.573 nan 8.300 nan 0.000 0.440 162 D N 3.824 123.771 120.400 -0.755 0.000 2.317 162 D HA 0.133 4.774 4.640 0.001 0.000 0.234 162 D C 1.173 177.011 176.300 -0.770 0.000 1.112 162 D CA 0.141 53.868 54.000 -0.455 0.000 0.840 162 D CB 1.841 42.507 40.800 -0.223 0.000 1.078 162 D HN 0.756 nan 8.370 nan 0.000 0.486 163 T N 1.822 116.201 114.554 -0.291 0.000 2.652 163 T HA -0.212 4.138 4.350 0.001 0.000 0.267 163 T C 1.092 175.771 174.700 -0.036 0.000 1.039 163 T CA 0.528 62.610 62.100 -0.029 0.000 1.153 163 T CB -0.319 68.630 68.868 0.135 0.000 0.863 163 T HN 0.514 nan 8.240 nan 0.000 0.428 164 N N 1.493 120.180 118.700 -0.021 0.000 2.669 164 N HA -0.124 4.616 4.740 0.001 0.000 0.266 164 N C -0.930 174.635 175.510 0.092 0.000 1.024 164 N CA 0.231 53.285 53.050 0.007 0.000 0.766 164 N CB -1.810 36.630 38.487 -0.079 0.000 0.898 164 N HN 0.706 nan 8.380 nan 0.000 0.548 165 I N 1.737 122.413 120.570 0.176 0.000 2.416 165 I HA 0.097 4.268 4.170 0.001 0.000 0.288 165 I C 0.735 176.998 176.117 0.243 0.000 1.051 165 I CA -0.147 61.334 61.300 0.302 0.000 1.375 165 I CB 0.601 38.748 38.000 0.244 0.000 1.407 165 I HN -0.079 nan 8.210 nan 0.000 0.516 166 R N 6.588 127.263 120.500 0.292 0.000 2.409 166 R HA 0.276 4.617 4.340 0.001 0.000 0.313 166 R C 0.148 176.613 176.300 0.275 0.000 0.953 166 R CA -0.895 55.321 56.100 0.193 0.000 0.849 166 R CB 1.586 31.924 30.300 0.063 0.000 1.171 166 R HN 0.498 nan 8.270 nan 0.000 0.458 167 L N 2.455 123.812 121.223 0.224 0.000 2.465 167 L HA 0.050 4.391 4.340 0.001 0.000 0.224 167 L C 1.696 178.672 176.870 0.177 0.000 1.145 167 L CA 1.314 56.281 54.840 0.212 0.000 0.834 167 L CB -0.452 41.687 42.059 0.132 0.000 0.944 167 L HN 0.424 nan 8.230 nan 0.000 0.451 168 K N -0.980 119.516 120.400 0.159 0.000 2.217 168 K HA -0.085 4.235 4.320 0.001 0.000 0.202 168 K C 1.580 178.212 176.600 0.052 0.000 1.051 168 K CA 0.760 57.127 56.287 0.133 0.000 0.952 168 K CB 0.086 32.725 32.500 0.232 0.000 0.736 168 K HN 0.147 nan 8.250 nan 0.000 0.453 169 L N -0.856 120.361 121.223 -0.009 0.000 2.354 169 L HA 0.080 4.420 4.340 0.001 0.000 0.212 169 L C 0.127 177.013 176.870 0.027 0.000 1.091 169 L CA 0.506 55.258 54.840 -0.146 0.000 0.828 169 L CB -0.194 41.609 42.059 -0.425 0.000 0.973 169 L HN 0.215 nan 8.230 nan 0.000 0.461 170 W N -2.425 118.857 121.300 -0.030 0.000 3.146 170 W HA 0.586 5.246 4.660 0.001 0.000 0.319 170 W C -0.224 176.295 176.519 0.000 0.000 1.258 170 W CA -2.034 55.302 57.345 -0.015 0.000 1.189 170 W CB -0.177 29.274 29.460 -0.015 0.000 1.412 170 W HN -0.085 nan 8.180 nan 0.000 0.567 171 S N 0.887 116.677 115.700 0.149 0.000 2.573 171 S HA 0.428 4.899 4.470 0.001 0.000 0.277 171 S C 1.261 175.771 174.600 -0.151 0.000 1.346 171 S CA 0.406 58.610 58.200 0.007 0.000 1.034 171 S CB 1.280 64.475 63.200 -0.008 0.000 0.879 171 S HN 1.457 nan 8.310 nan 0.000 0.528 172 A N 2.599 125.361 122.820 -0.097 0.000 1.927 172 A HA -0.180 4.140 4.320 0.001 0.000 0.220 172 A C 2.235 179.700 177.584 -0.198 0.000 1.185 172 A CA 1.802 53.758 52.037 -0.134 0.000 0.639 172 A CB -0.964 18.002 19.000 -0.057 0.000 0.820 172 A HN 0.957 nan 8.150 nan 0.000 0.451 173 E N 0.019 120.131 120.200 -0.147 0.000 2.012 173 E HA -0.276 4.074 4.350 0.001 0.000 0.197 173 E C 1.897 178.374 176.600 -0.206 0.000 1.007 173 E CA 1.546 57.865 56.400 -0.136 0.000 0.816 173 E CB -0.883 28.767 29.700 -0.083 0.000 0.762 173 E HN 0.838 nan 8.360 nan 0.000 0.451 174 E N 0.925 120.984 120.200 -0.235 0.000 2.085 174 E HA -0.175 4.175 4.350 0.001 0.000 0.194 174 E C 2.048 178.316 176.600 -0.553 0.000 0.994 174 E CA 1.184 57.422 56.400 -0.270 0.000 0.801 174 E CB -0.071 29.537 29.700 -0.153 0.000 0.743 174 E HN 0.277 nan 8.360 nan 0.000 0.453 175 A N 1.572 123.808 122.820 -0.974 0.000 1.873 175 A HA -0.226 4.095 4.320 0.001 0.000 0.215 175 A C 2.078 179.301 177.584 -0.601 0.000 1.186 175 A CA 1.723 52.884 52.037 -1.459 0.000 0.616 175 A CB -0.542 17.562 19.000 -1.493 0.000 0.823 175 A HN 0.212 nan 8.150 nan 0.000 0.442 176 K N -0.396 119.792 120.400 -0.353 0.000 2.015 176 K HA -0.255 4.065 4.320 0.001 0.000 0.216 176 K C 2.303 178.814 176.600 -0.149 0.000 1.052 176 K CA 1.918 58.103 56.287 -0.171 0.000 0.937 176 K CB -0.345 32.082 32.500 -0.122 0.000 0.719 176 K HN 0.381 nan 8.250 nan 0.000 0.446 177 R N 0.028 120.431 120.500 -0.161 0.000 2.103 177 R HA -0.141 4.199 4.340 0.001 0.000 0.242 177 R C 2.140 178.392 176.300 -0.080 0.000 1.142 177 R CA 1.780 57.818 56.100 -0.105 0.000 0.960 177 R CB -0.016 30.228 30.300 -0.094 0.000 0.858 177 R HN 0.327 nan 8.270 nan 0.000 0.439 178 E N 0.094 120.223 120.200 -0.117 0.000 2.122 178 E HA -0.079 4.272 4.350 0.001 0.000 0.190 178 E C 2.030 178.644 176.600 0.022 0.000 0.977 178 E CA 0.716 57.118 56.400 0.004 0.000 0.820 178 E CB -0.100 29.670 29.700 0.117 0.000 0.770 178 E HN 0.351 nan 8.360 nan 0.000 0.462 179 I N 0.612 121.164 120.570 -0.030 0.000 2.252 179 I HA -0.249 3.922 4.170 0.001 0.000 0.245 179 I C 2.120 178.180 176.117 -0.095 0.000 1.102 179 I CA 0.512 61.793 61.300 -0.031 0.000 1.385 179 I CB -0.098 37.945 38.000 0.072 0.000 1.064 179 I HN 0.079 nan 8.210 nan 0.000 0.414 180 L N 0.685 121.861 121.223 -0.078 0.000 2.012 180 L HA -0.251 4.090 4.340 0.001 0.000 0.210 180 L C 2.425 179.206 176.870 -0.148 0.000 1.073 180 L CA 1.838 56.600 54.840 -0.131 0.000 0.748 180 L CB -1.067 40.945 42.059 -0.078 0.000 0.891 180 L HN 0.137 nan 8.230 nan 0.000 0.431 181 K N -0.904 119.458 120.400 -0.063 0.000 2.044 181 K HA -0.201 4.120 4.320 0.001 0.000 0.210 181 K C 2.095 178.692 176.600 -0.006 0.000 1.049 181 K CA 1.216 57.498 56.287 -0.009 0.000 0.927 181 K CB -0.332 32.207 32.500 0.064 0.000 0.713 181 K HN 0.151 nan 8.250 nan 0.000 0.443 182 L N 0.917 122.129 121.223 -0.017 0.000 1.970 182 L HA -0.214 4.127 4.340 0.001 0.000 0.212 182 L C 2.041 178.858 176.870 -0.088 0.000 1.071 182 L CA 1.802 56.594 54.840 -0.080 0.000 0.751 182 L CB -0.610 41.275 42.059 -0.289 0.000 0.889 182 L HN 0.360 nan 8.230 nan 0.000 0.432 183 L N -0.718 120.372 121.223 -0.222 0.000 2.261 183 L HA -0.222 4.119 4.340 0.001 0.000 0.216 183 L C 2.536 179.223 176.870 -0.305 0.000 1.114 183 L CA 0.784 55.442 54.840 -0.304 0.000 0.777 183 L CB -0.370 41.353 42.059 -0.560 0.000 0.910 183 L HN 0.272 nan 8.230 nan 0.000 0.440 184 S N -0.666 114.886 115.700 -0.247 0.000 2.387 184 S HA -0.101 4.369 4.470 0.001 0.000 0.226 184 S C 1.915 176.451 174.600 -0.108 0.000 1.026 184 S CA 1.068 59.188 58.200 -0.133 0.000 0.972 184 S CB 0.086 63.231 63.200 -0.092 0.000 0.814 184 S HN 0.349 nan 8.310 nan 0.000 0.477 185 K N -0.466 119.792 120.400 -0.237 0.000 2.354 185 K HA 0.209 4.530 4.320 0.001 0.000 0.194 185 K C -0.890 175.255 176.600 -0.758 0.000 1.045 185 K CA 0.328 56.301 56.287 -0.523 0.000 1.026 185 K CB 0.455 32.523 32.500 -0.720 0.000 0.866 185 K HN 0.264 nan 8.250 nan 0.000 0.530 186 F N -0.001 119.936 119.950 -0.022 0.000 2.557 186 F HA 0.223 4.750 4.527 0.001 0.000 0.316 186 F C -0.074 175.739 175.800 0.021 0.000 1.141 186 F CA -1.433 56.560 58.000 -0.012 0.000 0.922 186 F CB 0.989 39.959 39.000 -0.051 0.000 1.194 186 F HN -0.047 nan 8.300 nan 0.000 0.443 187 H N 3.389 122.530 119.070 0.119 0.000 2.610 187 H HA 0.685 5.242 4.556 0.001 0.000 0.336 187 H C -1.164 174.175 175.328 0.018 0.000 1.087 187 H CA -0.347 55.752 56.048 0.086 0.000 1.405 187 H CB 0.856 30.657 29.762 0.065 0.000 1.460 187 H HN 0.628 nan 8.280 nan 0.000 0.538 188 L N 4.895 125.791 121.223 -0.545 0.000 2.344 188 L HA 0.303 4.643 4.340 0.001 0.000 0.272 188 L C 1.412 177.957 176.870 -0.541 0.000 1.035 188 L CA -0.814 53.779 54.840 -0.412 0.000 0.807 188 L CB 1.677 43.639 42.059 -0.161 0.000 1.237 188 L HN 0.742 nan 8.230 nan 0.000 0.442 189 K N 1.373 121.585 120.400 -0.314 0.000 2.128 189 K HA 0.155 4.475 4.320 0.001 0.000 0.202 189 K C -0.318 175.897 176.600 -0.642 0.000 1.050 189 K CA 0.780 56.805 56.287 -0.437 0.000 0.966 189 K CB 0.342 32.645 32.500 -0.328 0.000 0.759 189 K HN 0.382 nan 8.250 nan 0.000 0.454 190 F N 1.275 121.196 119.950 -0.049 0.000 2.529 190 F HA 0.382 4.909 4.527 0.001 0.000 0.320 190 F C -0.450 175.382 175.800 0.053 0.000 1.118 190 F CA -0.980 57.038 58.000 0.031 0.000 0.915 190 F CB 1.643 40.703 39.000 0.099 0.000 1.161 190 F HN -0.189 nan 8.300 nan 0.000 0.445 191 L N 5.489 126.839 121.223 0.212 0.000 2.305 191 L HA 0.577 4.917 4.340 0.001 0.000 0.284 191 L C -1.154 175.789 176.870 0.122 0.000 1.013 191 L CA -0.489 54.422 54.840 0.119 0.000 0.819 191 L CB 1.087 43.124 42.059 -0.036 0.000 1.227 191 L HN 0.534 nan 8.230 nan 0.000 0.417 192 I N 4.051 124.690 120.570 0.115 0.000 2.378 192 I HA 0.459 4.629 4.170 0.001 0.000 0.291 192 I C 0.139 176.279 176.117 0.039 0.000 0.992 192 I CA -0.109 61.251 61.300 0.099 0.000 1.154 192 I CB 1.631 39.738 38.000 0.179 0.000 1.315 192 I HN 0.551 nan 8.210 nan 0.000 0.448 193 T N 4.232 118.809 114.554 0.040 0.000 2.626 193 T HA 0.581 4.932 4.350 0.001 0.000 0.299 193 T C -1.960 172.794 174.700 0.090 0.000 1.181 193 T CA -0.311 61.818 62.100 0.048 0.000 1.053 193 T CB 2.080 70.945 68.868 -0.006 0.000 1.566 193 T HN 0.790 nan 8.240 nan 0.000 0.486 194 D N -1.390 119.081 120.400 0.117 0.000 2.664 194 D HA 0.416 5.057 4.640 0.001 0.000 0.292 194 D C 0.763 177.144 176.300 0.135 0.000 1.214 194 D CA -0.332 53.738 54.000 0.117 0.000 0.932 194 D CB 0.337 41.190 40.800 0.089 0.000 1.420 194 D HN 0.351 nan 8.370 nan 0.000 0.471 195 T N -0.751 113.867 114.554 0.107 0.000 2.759 195 T HA -0.119 4.232 4.350 0.001 0.000 0.269 195 T C 0.883 175.636 174.700 0.089 0.000 1.042 195 T CA 1.622 63.778 62.100 0.094 0.000 1.140 195 T CB -0.424 68.482 68.868 0.063 0.000 0.864 195 T HN 0.378 nan 8.240 nan 0.000 0.455 196 D N 1.094 121.544 120.400 0.084 0.000 2.084 196 D HA -0.096 4.544 4.640 0.001 0.000 0.196 196 D C 1.844 178.200 176.300 0.094 0.000 0.985 196 D CA 1.174 55.220 54.000 0.077 0.000 0.826 196 D CB -0.299 40.544 40.800 0.071 0.000 0.978 196 D HN 0.325 nan 8.370 nan 0.000 0.456 197 D N 0.403 120.875 120.400 0.121 0.000 2.144 197 D HA -0.081 4.560 4.640 0.001 0.000 0.199 197 D C 2.162 178.576 176.300 0.190 0.000 0.984 197 D CA 0.628 54.717 54.000 0.148 0.000 0.834 197 D CB -0.310 40.588 40.800 0.164 0.000 0.955 197 D HN -0.010 nan 8.370 nan 0.000 0.465 198 S N 0.249 116.082 115.700 0.222 0.000 2.359 198 S HA -0.205 4.266 4.470 0.001 0.000 0.224 198 S C 1.800 176.436 174.600 0.060 0.000 1.035 198 S CA 1.306 59.629 58.200 0.205 0.000 1.018 198 S CB -0.179 63.142 63.200 0.200 0.000 0.876 198 S HN 0.305 nan 8.310 nan 0.000 0.448 199 K N 1.128 121.557 120.400 0.049 0.000 2.103 199 K HA -0.077 4.243 4.320 0.001 0.000 0.207 199 K C 1.842 178.449 176.600 0.010 0.000 1.048 199 K CA 1.377 57.674 56.287 0.016 0.000 0.930 199 K CB -0.285 32.227 32.500 0.019 0.000 0.716 199 K HN 0.354 nan 8.250 nan 0.000 0.444 200 I N 0.439 121.028 120.570 0.030 0.000 2.439 200 I HA -0.195 3.976 4.170 0.001 0.000 0.251 200 I C 1.875 177.991 176.117 -0.001 0.000 1.139 200 I CA 0.933 62.238 61.300 0.009 0.000 1.438 200 I CB -0.080 37.926 38.000 0.011 0.000 1.085 200 I HN 0.146 nan 8.210 nan 0.000 0.427 201 I N -0.223 120.370 120.570 0.038 0.000 2.852 201 I HA -0.088 4.082 4.170 0.001 0.000 0.264 201 I C 1.851 177.943 176.117 -0.041 0.000 1.179 201 I CA 0.982 62.302 61.300 0.032 0.000 1.480 201 I CB 0.124 38.231 38.000 0.177 0.000 1.111 201 I HN 0.107 nan 8.210 nan 0.000 0.441 202 L N -0.933 120.241 121.223 -0.081 0.000 2.854 202 L HA 0.447 4.788 4.340 0.001 0.000 0.249 202 L C 1.575 178.391 176.870 -0.089 0.000 1.091 202 L CA 0.557 55.318 54.840 -0.131 0.000 0.935 202 L CB 0.422 42.320 42.059 -0.269 0.000 1.367 202 L HN 0.287 nan 8.230 nan 0.000 0.524 203 G N 0.739 109.501 108.800 -0.063 0.000 2.175 203 G HA2 -0.262 3.699 3.960 0.001 0.000 0.244 203 G HA3 -0.262 3.699 3.960 0.001 0.000 0.244 203 G C -0.001 174.869 174.900 -0.050 0.000 0.982 203 G CA 0.132 45.203 45.100 -0.047 0.000 0.641 203 G HN 0.269 nan 8.290 nan 0.000 0.527 204 E N 0.677 120.836 120.200 -0.068 0.000 2.145 204 E HA 0.677 5.027 4.350 0.001 0.000 0.270 204 E C 1.093 177.671 176.600 -0.036 0.000 0.906 204 E CA 0.029 56.391 56.400 -0.063 0.000 0.761 204 E CB 1.246 30.888 29.700 -0.098 0.000 1.116 204 E HN 0.334 nan 8.360 nan 0.000 0.408 205 S N 1.969 117.659 115.700 -0.017 0.000 2.511 205 S HA 0.086 4.556 4.470 0.001 0.000 0.214 205 S C 0.471 175.077 174.600 0.010 0.000 0.997 205 S CA -0.299 57.905 58.200 0.005 0.000 0.908 205 S CB 0.011 63.215 63.200 0.007 0.000 0.803 205 S HN 0.460 nan 8.310 nan 0.000 0.504 206 D N 4.211 124.609 120.400 -0.005 0.000 2.382 206 D HA 0.218 4.859 4.640 0.001 0.000 0.259 206 D C -1.043 175.265 176.300 0.014 0.000 1.224 206 D CA -1.794 52.206 54.000 -0.000 0.000 0.894 206 D CB 1.171 41.963 40.800 -0.014 0.000 1.127 206 D HN 0.060 nan 8.370 nan 0.000 0.487 207 P HA -0.191 nan 4.420 nan 0.000 0.215 207 P C 0.622 177.943 177.300 0.034 0.000 1.157 207 P CA 1.131 64.298 63.100 0.111 0.000 0.874 207 P CB 0.313 32.126 31.700 0.188 0.000 0.790 208 D N -0.159 120.270 120.400 0.048 0.000 2.097 208 D HA -0.117 4.523 4.640 0.001 0.000 0.195 208 D C 2.055 178.275 176.300 -0.133 0.000 0.989 208 D CA 1.168 55.144 54.000 -0.040 0.000 0.827 208 D CB -0.478 40.354 40.800 0.052 0.000 0.966 208 D HN 0.209 nan 8.370 nan 0.000 0.456 209 K N 0.152 120.505 120.400 -0.078 0.000 2.148 209 K HA 0.019 4.339 4.320 0.001 0.000 0.204 209 K C 1.988 178.509 176.600 -0.133 0.000 1.050 209 K CA 0.895 57.127 56.287 -0.091 0.000 0.942 209 K CB 0.018 32.480 32.500 -0.064 0.000 0.724 209 K HN 0.045 nan 8.250 nan 0.000 0.446 210 A N 1.414 124.156 122.820 -0.129 0.000 1.897 210 A HA -0.025 4.296 4.320 0.001 0.000 0.215 210 A C 2.361 179.857 177.584 -0.148 0.000 1.181 210 A CA 1.523 53.451 52.037 -0.182 0.000 0.620 210 A CB -0.525 18.433 19.000 -0.070 0.000 0.821 210 A HN 0.289 nan 8.150 nan 0.000 0.443 211 A N -0.231 122.492 122.820 -0.162 0.000 1.917 211 A HA -0.217 4.104 4.320 0.001 0.000 0.219 211 A C 2.157 179.629 177.584 -0.186 0.000 1.182 211 A CA 2.162 54.029 52.037 -0.284 0.000 0.633 211 A CB -0.424 17.871 19.000 -1.176 0.000 0.819 211 A HN 0.311 nan 8.150 nan 0.000 0.448 212 K N -0.128 120.156 120.400 -0.193 0.000 2.026 212 K HA -0.059 4.261 4.320 0.001 0.000 0.208 212 K C 2.230 178.767 176.600 -0.104 0.000 1.048 212 K CA 1.613 57.825 56.287 -0.125 0.000 0.929 212 K CB -0.807 31.629 32.500 -0.108 0.000 0.713 212 K HN 0.409 nan 8.250 nan 0.000 0.439 213 A N -0.276 122.458 122.820 -0.143 0.000 1.930 213 A HA -0.080 4.240 4.320 0.001 0.000 0.217 213 A C 2.281 179.821 177.584 -0.074 0.000 1.175 213 A CA 1.125 53.067 52.037 -0.158 0.000 0.627 213 A CB -0.739 18.115 19.000 -0.243 0.000 0.815 213 A HN 0.320 nan 8.150 nan 0.000 0.443 214 F N 0.783 120.741 119.950 0.014 0.000 2.234 214 F HA -0.156 4.372 4.527 0.001 0.000 0.299 214 F C 2.812 178.635 175.800 0.037 0.000 1.087 214 F CA 1.030 59.093 58.000 0.106 0.000 1.340 214 F CB 0.035 39.094 39.000 0.097 0.000 1.031 214 F HN 0.377 nan 8.300 nan 0.000 0.500 215 S N -0.823 114.952 115.700 0.126 0.000 2.595 215 S HA -0.158 4.313 4.470 0.001 0.000 0.235 215 S C 1.384 175.968 174.600 -0.027 0.000 0.974 215 S CA 1.040 59.274 58.200 0.057 0.000 0.942 215 S CB -0.462 62.753 63.200 0.024 0.000 0.766 215 S HN 0.242 nan 8.310 nan 0.000 0.536 216 D N 0.758 121.043 120.400 -0.192 0.000 2.224 216 D HA 0.014 4.655 4.640 0.001 0.000 0.205 216 D C 0.864 177.027 176.300 -0.229 0.000 0.965 216 D CA 1.038 54.839 54.000 -0.333 0.000 0.852 216 D CB -0.117 40.283 40.800 -0.667 0.000 0.947 216 D HN 0.730 nan 8.370 nan 0.000 0.494 217 Y N -0.685 119.692 120.300 0.128 0.000 2.462 217 Y HA 0.480 5.030 4.550 0.001 0.000 0.253 217 Y C 0.691 176.586 175.900 -0.009 0.000 1.095 217 Y CA -0.316 57.849 58.100 0.109 0.000 1.283 217 Y CB 0.778 39.300 38.460 0.103 0.000 1.138 217 Y HN -0.175 nan 8.280 nan 0.000 0.522 218 A N 0.645 123.534 122.820 0.116 0.000 2.398 218 A HA 0.339 4.659 4.320 0.001 0.000 0.301 218 A C 0.546 178.120 177.584 -0.017 0.000 1.041 218 A CA -0.584 51.430 52.037 -0.038 0.000 0.711 218 A CB 1.451 20.462 19.000 0.018 0.000 1.240 218 A HN 0.258 nan 8.150 nan 0.000 0.420 219 E N 2.139 122.276 120.200 -0.105 0.000 2.051 219 E HA -0.006 4.345 4.350 0.001 0.000 0.189 219 E C -0.251 176.349 176.600 0.001 0.000 0.979 219 E CA 0.933 57.319 56.400 -0.025 0.000 0.803 219 E CB 0.034 29.707 29.700 -0.045 0.000 0.761 219 E HN 0.692 nan 8.360 nan 0.000 0.451 220 I N 1.603 122.115 120.570 -0.096 0.000 2.377 220 I HA 0.307 4.478 4.170 0.001 0.000 0.293 220 I C -0.546 175.667 176.117 0.161 0.000 0.987 220 I CA -0.461 60.875 61.300 0.061 0.000 1.185 220 I CB 1.856 39.830 38.000 -0.042 0.000 1.341 220 I HN 0.043 nan 8.210 nan 0.000 0.455 221 I N 6.402 127.123 120.570 0.252 0.000 2.465 221 I HA 0.427 4.597 4.170 0.001 0.000 0.291 221 I C -0.806 175.451 176.117 0.234 0.000 1.014 221 I CA -0.883 60.564 61.300 0.244 0.000 1.093 221 I CB 2.022 40.176 38.000 0.258 0.000 1.267 221 I HN 0.116 nan 8.210 nan 0.000 0.431 222 V N 6.670 126.658 119.914 0.122 0.000 2.357 222 V HA 0.347 4.467 4.120 0.001 0.000 0.284 222 V C -0.132 176.009 176.094 0.079 0.000 1.018 222 V CA -0.441 61.856 62.300 -0.005 0.000 0.841 222 V CB 1.513 33.224 31.823 -0.186 0.000 0.991 222 V HN 0.592 nan 8.190 nan 0.000 0.437 223 M N 6.070 125.741 119.600 0.118 0.000 2.385 223 M HA 0.384 4.864 4.480 0.001 0.000 0.346 223 M C 0.085 176.438 176.300 0.089 0.000 1.180 223 M CA -0.766 54.631 55.300 0.162 0.000 1.154 223 M CB -0.028 32.751 32.600 0.297 0.000 1.251 223 M HN 0.428 nan 8.290 nan 0.000 0.430 224 K N 3.384 123.823 120.400 0.065 0.000 2.453 224 K HA 0.032 4.352 4.320 0.001 0.000 0.280 224 K C 0.415 177.053 176.600 0.063 0.000 1.045 224 K CA 0.287 56.605 56.287 0.050 0.000 1.059 224 K CB 0.593 33.121 32.500 0.048 0.000 0.901 224 K HN 0.686 nan 8.250 nan 0.000 0.475 225 L N 2.504 123.763 121.223 0.061 0.000 2.728 225 L HA 0.110 4.450 4.340 0.001 0.000 0.238 225 L C 1.048 177.949 176.870 0.051 0.000 1.143 225 L CA 0.083 54.956 54.840 0.055 0.000 0.937 225 L CB -0.245 41.843 42.059 0.048 0.000 1.225 225 L HN 1.132 nan 8.230 nan 0.000 0.507 226 G N 1.371 110.203 108.800 0.053 0.000 2.499 226 G HA2 -0.244 3.716 3.960 0.001 0.000 0.232 226 G HA3 -0.244 3.716 3.960 0.001 0.000 0.232 226 G C -1.832 173.102 174.900 0.056 0.000 1.251 226 G CA -0.061 45.069 45.100 0.050 0.000 0.917 226 G HN 0.116 nan 8.290 nan 0.000 0.580 227 P HA -0.003 nan 4.420 nan 0.000 0.222 227 P C 1.416 178.758 177.300 0.071 0.000 1.147 227 P CA 1.508 64.644 63.100 0.061 0.000 0.790 227 P CB -0.069 31.659 31.700 0.047 0.000 0.780 228 K N -0.660 119.783 120.400 0.071 0.000 2.211 228 K HA 0.078 4.398 4.320 0.001 0.000 0.203 228 K C 1.422 178.136 176.600 0.191 0.000 1.050 228 K CA 1.074 57.423 56.287 0.104 0.000 0.945 228 K CB -0.132 32.398 32.500 0.050 0.000 0.732 228 K HN 0.277 nan 8.250 nan 0.000 0.451 229 G N -0.117 108.769 108.800 0.143 0.000 2.254 229 G HA2 0.127 4.088 3.960 0.001 0.000 0.193 229 G HA3 0.127 4.088 3.960 0.001 0.000 0.193 229 G C -1.442 173.525 174.900 0.111 0.000 1.233 229 G CA -0.332 44.846 45.100 0.130 0.000 1.290 229 G HN 0.444 nan 8.290 nan 0.000 0.517 230 A N -1.038 121.853 122.820 0.117 0.000 2.610 230 A HA 0.859 5.179 4.320 0.001 0.000 0.291 230 A C -1.369 176.252 177.584 0.062 0.000 1.086 230 A CA -0.159 51.914 52.037 0.059 0.000 0.677 230 A CB 1.164 20.154 19.000 -0.017 0.000 1.278 230 A HN 1.525 nan 8.150 nan 0.000 0.414 231 I N 0.614 121.175 120.570 -0.015 0.000 2.571 231 I HA 0.506 4.676 4.170 0.001 0.000 0.289 231 I C -0.793 175.193 176.117 -0.219 0.000 1.115 231 I CA -0.949 60.265 61.300 -0.142 0.000 1.045 231 I CB 1.928 39.809 38.000 -0.198 0.000 1.238 231 I HN 0.484 nan 8.210 nan 0.000 0.424 232 V N 7.171 126.970 119.914 -0.191 0.000 2.547 232 V HA 0.536 4.656 4.120 0.001 0.000 0.299 232 V C -1.545 174.495 176.094 -0.090 0.000 1.040 232 V CA -0.276 61.981 62.300 -0.072 0.000 0.913 232 V CB 1.775 33.620 31.823 0.038 0.000 0.992 232 V HN 0.549 nan 8.190 nan 0.000 0.449 233 Y N 7.494 127.960 120.300 0.277 0.000 2.332 233 Y HA 0.639 5.190 4.550 0.001 0.000 0.326 233 Y C -0.658 175.440 175.900 0.330 0.000 0.978 233 Y CA -0.718 57.543 58.100 0.269 0.000 1.205 233 Y CB 1.503 40.064 38.460 0.168 0.000 1.131 233 Y HN 0.729 nan 8.280 nan 0.000 0.462 234 Y N -0.074 120.365 120.300 0.232 0.000 2.386 234 Y HA 0.536 5.087 4.550 0.001 0.000 0.334 234 Y C -0.231 175.750 175.900 0.135 0.000 1.002 234 Y CA -2.838 55.363 58.100 0.168 0.000 1.068 234 Y CB 1.436 39.998 38.460 0.170 0.000 1.203 234 Y HN 0.648 nan 8.280 nan 0.000 0.443 235 D N 3.010 123.435 120.400 0.042 0.000 2.697 235 D HA -0.077 4.564 4.640 0.001 0.000 0.238 235 D C 1.308 177.537 176.300 -0.119 0.000 1.152 235 D CA 2.469 56.441 54.000 -0.046 0.000 0.666 235 D CB -0.965 39.809 40.800 -0.043 0.000 1.037 235 D HN 1.736 nan 8.370 nan 0.000 0.423 236 G N 0.265 109.037 108.800 -0.047 0.000 2.779 236 G HA2 -0.434 3.527 3.960 0.001 0.000 0.230 236 G HA3 -0.434 3.527 3.960 0.001 0.000 0.230 236 G C 0.599 175.478 174.900 -0.035 0.000 1.243 236 G CA 0.594 45.676 45.100 -0.031 0.000 0.769 236 G HN 0.710 nan 8.290 nan 0.000 0.516 237 K N 1.161 121.452 120.400 -0.181 0.000 2.455 237 K HA 0.372 4.693 4.320 0.001 0.000 0.269 237 K C 0.362 176.981 176.600 0.031 0.000 0.972 237 K CA 0.967 57.162 56.287 -0.154 0.000 0.938 237 K CB 0.446 32.713 32.500 -0.389 0.000 0.931 237 K HN 0.659 nan 8.250 nan 0.000 0.507 238 K N 1.262 121.721 120.400 0.099 0.000 2.482 238 K HA 0.270 4.590 4.320 0.001 0.000 0.251 238 K C -2.031 174.657 176.600 0.148 0.000 0.936 238 K CA -0.844 55.482 56.287 0.064 0.000 0.791 238 K CB 1.150 33.722 32.500 0.120 0.000 1.213 238 K HN 0.594 nan 8.250 nan 0.000 0.428 239 Y N 4.383 124.648 120.300 -0.058 0.000 2.333 239 Y HA 0.281 4.831 4.550 0.001 0.000 0.324 239 Y C -2.077 173.837 175.900 0.024 0.000 1.033 239 Y CA -1.085 57.035 58.100 0.034 0.000 1.224 239 Y CB 0.945 39.472 38.460 0.112 0.000 1.120 239 Y HN 0.699 nan 8.280 nan 0.000 0.457 240 Y N 5.000 124.976 120.300 -0.540 0.000 2.304 240 Y HA 0.556 5.106 4.550 0.001 0.000 0.328 240 Y C -0.442 174.934 175.900 -0.873 0.000 1.123 240 Y CA -0.108 57.670 58.100 -0.535 0.000 1.218 240 Y CB 1.055 39.352 38.460 -0.272 0.000 1.207 240 Y HN 0.586 nan 8.280 nan 0.000 0.495 241 S N 5.053 120.116 115.700 -1.063 0.000 2.659 241 S HA 0.386 4.856 4.470 0.001 0.000 0.312 241 S C -0.827 173.283 174.600 -0.817 0.000 1.114 241 S CA -0.692 56.975 58.200 -0.889 0.000 1.063 241 S CB 0.307 63.268 63.200 -0.399 0.000 0.996 241 S HN 0.886 nan 8.310 nan 0.000 0.478 242 S N 3.974 119.156 115.700 -0.864 0.000 2.632 242 S HA 0.743 5.213 4.470 0.001 0.000 0.267 242 S C 0.884 175.321 174.600 -0.272 0.000 1.276 242 S CA -0.255 57.618 58.200 -0.545 0.000 0.998 242 S CB 0.771 63.729 63.200 -0.403 0.000 0.953 242 S HN 0.904 nan 8.310 nan 0.000 0.547 243 G N -0.245 108.491 108.800 -0.107 0.000 2.553 243 G HA2 0.496 4.456 3.960 0.001 0.000 0.278 243 G HA3 0.496 4.456 3.960 0.001 0.000 0.278 243 G C -1.340 173.484 174.900 -0.127 0.000 1.349 243 G CA -0.710 44.388 45.100 -0.003 0.000 1.037 243 G HN 0.712 nan 8.290 nan 0.000 0.508 244 Y N -1.609 118.711 120.300 0.035 0.000 2.512 244 Y HA 0.403 4.953 4.550 0.001 0.000 0.348 244 Y C 0.355 176.288 175.900 0.055 0.000 0.990 244 Y CA -0.701 57.438 58.100 0.065 0.000 1.033 244 Y CB 2.264 40.801 38.460 0.129 0.000 1.259 244 Y HN 0.402 nan 8.280 nan 0.000 0.461 245 Q N 1.787 121.706 119.800 0.199 0.000 2.288 245 Q HA 0.603 4.943 4.340 0.001 0.000 0.258 245 Q C -1.429 174.656 176.000 0.143 0.000 0.957 245 Q CA -0.228 55.653 55.803 0.131 0.000 0.919 245 Q CB 1.084 29.868 28.738 0.077 0.000 1.185 245 Q HN 0.498 nan 8.270 nan 0.000 0.408 246 V N 5.019 124.998 119.914 0.108 0.000 3.012 246 V HA 0.402 4.522 4.120 0.001 0.000 0.307 246 V C -2.308 173.821 176.094 0.058 0.000 1.166 246 V CA -1.713 60.641 62.300 0.089 0.000 0.974 246 V CB 2.277 34.165 31.823 0.108 0.000 1.040 246 V HN 0.771 nan 8.190 nan 0.000 0.428 247 P HA 0.207 nan 4.420 nan 0.000 0.267 247 P C -1.051 176.275 177.300 0.043 0.000 1.200 247 P CA -0.007 63.116 63.100 0.038 0.000 0.772 247 P CB 0.419 32.141 31.700 0.037 0.000 0.855 248 V N 2.701 122.637 119.914 0.037 0.000 2.334 248 V HA 0.114 4.235 4.120 0.001 0.000 0.281 248 V C 1.219 177.398 176.094 0.143 0.000 1.016 248 V CA -0.029 62.303 62.300 0.052 0.000 0.832 248 V CB 1.082 32.897 31.823 -0.013 0.000 0.999 248 V HN 0.597 nan 8.190 nan 0.000 0.439 249 E N 3.667 123.954 120.200 0.145 0.000 2.057 249 E HA 0.023 4.374 4.350 0.001 0.000 0.190 249 E C 0.244 176.963 176.600 0.199 0.000 0.969 249 E CA 0.823 57.328 56.400 0.175 0.000 0.812 249 E CB 0.401 30.141 29.700 0.067 0.000 0.777 249 E HN 0.715 nan 8.360 nan 0.000 0.455 250 D N -0.893 119.586 120.400 0.132 0.000 2.591 250 D HA 0.013 4.654 4.640 0.001 0.000 0.222 250 D C 0.706 177.052 176.300 0.077 0.000 1.360 250 D CA 0.122 54.186 54.000 0.107 0.000 0.967 250 D CB 1.483 42.288 40.800 0.009 0.000 1.456 250 D HN -0.003 nan 8.370 nan 0.000 0.588 251 V N 1.172 121.146 119.914 0.099 0.000 2.626 251 V HA 0.036 4.156 4.120 0.001 0.000 0.252 251 V C 1.018 177.147 176.094 0.058 0.000 1.067 251 V CA 1.052 63.394 62.300 0.069 0.000 1.081 251 V CB -1.346 30.520 31.823 0.071 0.000 0.686 251 V HN 0.608 nan 8.190 nan 0.000 0.468 252 T N 2.199 116.796 114.554 0.072 0.000 2.709 252 T HA 0.369 4.720 4.350 0.001 0.000 0.269 252 T C 1.259 175.988 174.700 0.049 0.000 1.008 252 T CA 1.399 63.548 62.100 0.082 0.000 1.194 252 T CB -0.093 68.849 68.868 0.123 0.000 0.986 252 T HN 1.236 nan 8.240 nan 0.000 0.508 253 G N 2.695 111.523 108.800 0.047 0.000 2.491 253 G HA2 -0.195 3.766 3.960 0.001 0.000 0.203 253 G HA3 -0.195 3.766 3.960 0.001 0.000 0.203 253 G C 1.275 176.177 174.900 0.004 0.000 1.052 253 G CA 0.262 45.377 45.100 0.024 0.000 0.675 253 G HN 0.949 nan 8.290 nan 0.000 0.504 254 A N 0.973 123.796 122.820 0.005 0.000 1.873 254 A HA 0.218 4.539 4.320 0.001 0.000 0.218 254 A C 3.026 180.598 177.584 -0.021 0.000 1.193 254 A CA 3.073 55.104 52.037 -0.010 0.000 0.629 254 A CB -1.406 17.598 19.000 0.005 0.000 0.826 254 A HN 1.866 nan 8.150 nan 0.000 0.447 255 G N -0.024 108.779 108.800 0.005 0.000 2.574 255 G HA2 -0.381 3.579 3.960 0.001 0.000 0.220 255 G HA3 -0.381 3.579 3.960 0.001 0.000 0.220 255 G C 1.174 176.047 174.900 -0.044 0.000 1.173 255 G CA 1.454 46.560 45.100 0.009 0.000 0.772 255 G HN 0.527 nan 8.290 nan 0.000 0.585 256 D N 0.902 121.270 120.400 -0.054 0.000 2.144 256 D HA -0.003 4.637 4.640 0.001 0.000 0.200 256 D C 2.840 178.897 176.300 -0.406 0.000 0.978 256 D CA 1.136 54.994 54.000 -0.238 0.000 0.833 256 D CB -0.514 40.269 40.800 -0.028 0.000 0.961 256 D HN 0.343 nan 8.370 nan 0.000 0.470 257 A N 1.438 124.140 122.820 -0.196 0.000 1.940 257 A HA -0.158 4.163 4.320 0.001 0.000 0.219 257 A C 2.065 179.541 177.584 -0.179 0.000 1.176 257 A CA 0.914 52.853 52.037 -0.163 0.000 0.631 257 A CB -0.585 18.359 19.000 -0.093 0.000 0.814 257 A HN 0.215 nan 8.150 nan 0.000 0.446 258 L N 0.224 121.357 121.223 -0.151 0.000 1.961 258 L HA -0.050 4.291 4.340 0.001 0.000 0.210 258 L C 2.387 179.192 176.870 -0.107 0.000 1.072 258 L CA 2.768 57.551 54.840 -0.095 0.000 0.749 258 L CB -1.889 40.136 42.059 -0.057 0.000 0.889 258 L HN 0.334 nan 8.230 nan 0.000 0.432 259 G N -0.629 108.042 108.800 -0.214 0.000 2.529 259 G HA2 -0.309 3.651 3.960 0.001 0.000 0.219 259 G HA3 -0.309 3.651 3.960 0.001 0.000 0.219 259 G C 1.516 176.262 174.900 -0.256 0.000 1.177 259 G CA 0.960 45.941 45.100 -0.198 0.000 0.773 259 G HN 0.630 nan 8.290 nan 0.000 0.573 260 G N -0.195 108.218 108.800 -0.644 0.000 2.408 260 G HA2 -0.086 3.875 3.960 0.001 0.000 0.217 260 G HA3 -0.086 3.875 3.960 0.001 0.000 0.217 260 G C 1.869 176.743 174.900 -0.042 0.000 1.150 260 G CA 1.769 46.709 45.100 -0.266 0.000 0.776 260 G HN 0.418 nan 8.290 nan 0.000 0.542 261 T N 0.869 115.359 114.554 -0.105 0.000 2.737 261 T HA -0.093 4.257 4.350 0.001 0.000 0.265 261 T C 1.932 176.565 174.700 -0.111 0.000 1.038 261 T CA 0.994 63.024 62.100 -0.116 0.000 1.144 261 T CB -0.314 68.502 68.868 -0.087 0.000 0.866 261 T HN 0.202 nan 8.240 nan 0.000 0.434 262 F N 2.168 122.039 119.950 -0.133 0.000 2.065 262 F HA -0.124 4.404 4.527 0.001 0.000 0.298 262 F C 1.962 177.698 175.800 -0.107 0.000 1.112 262 F CA 1.257 59.200 58.000 -0.096 0.000 1.212 262 F CB -0.677 38.293 39.000 -0.050 0.000 0.975 262 F HN 0.039 nan 8.300 nan 0.000 0.476 263 L N -0.983 120.151 121.223 -0.148 0.000 2.042 263 L HA -0.253 4.087 4.340 0.001 0.000 0.210 263 L C 2.712 179.558 176.870 -0.041 0.000 1.076 263 L CA 1.640 56.354 54.840 -0.210 0.000 0.749 263 L CB -1.124 40.950 42.059 0.025 0.000 0.893 263 L HN 0.182 nan 8.230 nan 0.000 0.432 264 S N -0.247 115.281 115.700 -0.287 0.000 2.383 264 S HA -0.039 4.432 4.470 0.001 0.000 0.227 264 S C 1.921 176.239 174.600 -0.470 0.000 1.026 264 S CA 0.905 58.640 58.200 -0.775 0.000 0.981 264 S CB -0.083 62.490 63.200 -1.045 0.000 0.818 264 S HN 0.274 nan 8.310 nan 0.000 0.472 265 L N -0.175 120.748 121.223 -0.499 0.000 2.240 265 L HA 0.012 4.353 4.340 0.001 0.000 0.211 265 L C 2.163 178.765 176.870 -0.446 0.000 1.106 265 L CA 0.921 55.360 54.840 -0.668 0.000 0.793 265 L CB -0.459 41.035 42.059 -0.943 0.000 0.927 265 L HN 0.412 nan 8.230 nan 0.000 0.446 266 Y N -0.054 119.924 120.300 -0.537 0.000 2.145 266 Y HA -0.312 4.238 4.550 0.001 0.000 0.286 266 Y C 2.318 177.984 175.900 -0.389 0.000 1.145 266 Y CA 1.642 59.452 58.100 -0.483 0.000 1.148 266 Y CB -0.458 37.641 38.460 -0.603 0.000 0.981 266 Y HN 0.047 nan 8.280 nan 0.000 0.507 267 Y N 0.477 120.802 120.300 0.041 0.000 2.333 267 Y HA -0.151 4.399 4.550 0.001 0.000 0.290 267 Y C 2.398 178.239 175.900 -0.099 0.000 1.144 267 Y CA 1.468 59.574 58.100 0.009 0.000 1.228 267 Y CB -0.300 38.212 38.460 0.087 0.000 0.985 267 Y HN 0.032 nan 8.280 nan 0.000 0.542 268 K N -0.740 119.636 120.400 -0.040 0.000 2.288 268 K HA 0.003 4.324 4.320 0.001 0.000 0.201 268 K C 1.329 177.948 176.600 0.032 0.000 1.048 268 K CA 1.091 57.370 56.287 -0.013 0.000 0.956 268 K CB -0.247 32.219 32.500 -0.057 0.000 0.746 268 K HN 0.485 nan 8.250 nan 0.000 0.461 269 G N 0.680 109.457 108.800 -0.039 0.000 2.159 269 G HA2 -0.187 3.773 3.960 0.001 0.000 0.170 269 G HA3 -0.187 3.773 3.960 0.001 0.000 0.170 269 G C -0.019 174.854 174.900 -0.046 0.000 1.007 269 G CA -0.599 44.441 45.100 -0.100 0.000 0.672 269 G HN 0.170 nan 8.290 nan 0.000 0.507 270 F N 2.479 122.238 119.950 -0.318 0.000 2.495 270 F HA 0.320 4.848 4.527 0.001 0.000 0.365 270 F C 1.315 176.938 175.800 -0.294 0.000 1.090 270 F CA -0.759 57.058 58.000 -0.305 0.000 1.235 270 F CB 0.592 39.371 39.000 -0.368 0.000 1.119 270 F HN 0.094 nan 8.300 nan 0.000 0.562 271 E N 4.200 124.344 120.200 -0.094 0.000 2.437 271 E HA -0.076 4.275 4.350 0.001 0.000 0.263 271 E C 1.056 177.597 176.600 -0.097 0.000 1.030 271 E CA -0.212 56.117 56.400 -0.119 0.000 0.934 271 E CB 0.469 30.108 29.700 -0.100 0.000 0.943 271 E HN 0.659 nan 8.360 nan 0.000 0.444 272 M N 1.530 121.022 119.600 -0.180 0.000 2.103 272 M HA -0.259 4.221 4.480 0.001 0.000 0.255 272 M C 1.713 178.033 176.300 0.033 0.000 1.074 272 M CA 1.976 57.213 55.300 -0.106 0.000 1.090 272 M CB -1.242 31.016 32.600 -0.570 0.000 1.325 272 M HN 0.468 nan 8.290 nan 0.000 0.403 273 E N 0.478 120.591 120.200 -0.145 0.000 2.070 273 E HA -0.182 4.168 4.350 0.001 0.000 0.197 273 E C 2.109 178.719 176.600 0.018 0.000 1.004 273 E CA 1.657 57.855 56.400 -0.337 0.000 0.805 273 E CB -0.244 29.021 29.700 -0.726 0.000 0.744 273 E HN 0.414 nan 8.360 nan 0.000 0.451 274 K N 0.020 120.452 120.400 0.054 0.000 2.025 274 K HA -0.023 4.297 4.320 0.001 0.000 0.207 274 K C 2.008 178.779 176.600 0.285 0.000 1.049 274 K CA 1.156 57.573 56.287 0.218 0.000 0.933 274 K CB -0.348 32.236 32.500 0.140 0.000 0.714 274 K HN 0.157 nan 8.250 nan 0.000 0.438 275 A N 0.902 123.815 122.820 0.155 0.000 1.884 275 A HA -0.238 4.083 4.320 0.001 0.000 0.219 275 A C 2.115 179.938 177.584 0.399 0.000 1.197 275 A CA 1.745 53.836 52.037 0.090 0.000 0.637 275 A CB -0.837 18.081 19.000 -0.136 0.000 0.827 275 A HN 0.254 nan 8.150 nan 0.000 0.450 276 L N -0.001 121.526 121.223 0.507 0.000 1.994 276 L HA -0.192 4.148 4.340 0.001 0.000 0.208 276 L C 1.936 178.984 176.870 0.296 0.000 1.071 276 L CA 2.516 57.582 54.840 0.377 0.000 0.745 276 L CB -0.720 41.522 42.059 0.305 0.000 0.892 276 L HN 0.388 nan 8.230 nan 0.000 0.431 277 D N -1.354 119.259 120.400 0.355 0.000 2.154 277 D HA -0.280 4.361 4.640 0.001 0.000 0.190 277 D C 2.128 178.548 176.300 0.200 0.000 1.003 277 D CA 1.902 56.074 54.000 0.287 0.000 0.849 277 D CB -0.383 40.626 40.800 0.348 0.000 0.942 277 D HN 0.374 nan 8.370 nan 0.000 0.446 278 Y N 0.882 121.220 120.300 0.064 0.000 2.200 278 Y HA -0.032 4.519 4.550 0.001 0.000 0.290 278 Y C 2.476 178.329 175.900 -0.079 0.000 1.137 278 Y CA 0.868 58.951 58.100 -0.028 0.000 1.163 278 Y CB -0.694 37.727 38.460 -0.066 0.000 0.988 278 Y HN -0.061 nan 8.280 nan 0.000 0.518 279 A N 0.141 123.049 122.820 0.146 0.000 1.940 279 A HA -0.174 4.146 4.320 0.001 0.000 0.219 279 A C 2.165 179.739 177.584 -0.016 0.000 1.176 279 A CA 1.696 53.769 52.037 0.060 0.000 0.631 279 A CB -0.845 18.243 19.000 0.146 0.000 0.814 279 A HN 0.356 nan 8.150 nan 0.000 0.446 280 I N 0.043 120.613 120.570 0.001 0.000 2.163 280 I HA -0.208 3.962 4.170 0.001 0.000 0.243 280 I C 2.729 178.748 176.117 -0.162 0.000 1.085 280 I CA 1.789 63.075 61.300 -0.022 0.000 1.347 280 I CB -1.442 36.598 38.000 0.066 0.000 1.044 280 I HN 0.345 nan 8.210 nan 0.000 0.408 281 V N 1.530 121.233 119.914 -0.350 0.000 2.287 281 V HA -0.280 3.841 4.120 0.001 0.000 0.248 281 V C 2.691 178.499 176.094 -0.476 0.000 1.053 281 V CA 2.260 64.097 62.300 -0.771 0.000 1.027 281 V CB -0.877 30.169 31.823 -1.295 0.000 0.646 281 V HN 0.350 nan 8.190 nan 0.000 0.447 282 A N 0.929 123.580 122.820 -0.281 0.000 1.865 282 A HA -0.238 4.082 4.320 0.001 0.000 0.217 282 A C 2.702 180.205 177.584 -0.135 0.000 1.191 282 A CA 3.311 55.243 52.037 -0.175 0.000 0.623 282 A CB -1.406 17.523 19.000 -0.119 0.000 0.826 282 A HN 1.133 nan 8.150 nan 0.000 0.444 283 S N -1.219 114.414 115.700 -0.111 0.000 2.382 283 S HA -0.154 4.316 4.470 0.001 0.000 0.228 283 S C 1.881 176.443 174.600 -0.063 0.000 1.027 283 S CA 2.067 60.225 58.200 -0.069 0.000 0.991 283 S CB -1.186 61.989 63.200 -0.041 0.000 0.823 283 S HN 0.495 nan 8.310 nan 0.000 0.469 284 T N 2.727 117.217 114.554 -0.105 0.000 2.684 284 T HA 0.065 4.415 4.350 0.001 0.000 0.267 284 T C 1.703 176.365 174.700 -0.063 0.000 1.036 284 T CA 1.596 63.644 62.100 -0.087 0.000 1.148 284 T CB -0.519 68.227 68.868 -0.202 0.000 0.863 284 T HN 0.325 nan 8.240 nan 0.000 0.436 285 L N 0.744 121.904 121.223 -0.105 0.000 2.056 285 L HA -0.105 4.236 4.340 0.001 0.000 0.207 285 L C 2.567 179.426 176.870 -0.017 0.000 1.078 285 L CA 1.224 56.043 54.840 -0.035 0.000 0.749 285 L CB -0.519 41.513 42.059 -0.045 0.000 0.901 285 L HN 0.292 nan 8.230 nan 0.000 0.433 286 N N -0.372 118.308 118.700 -0.033 0.000 2.069 286 N HA -0.209 4.532 4.740 0.001 0.000 0.191 286 N C 1.771 177.274 175.510 -0.011 0.000 1.031 286 N CA 1.207 54.243 53.050 -0.024 0.000 0.852 286 N CB -0.101 38.367 38.487 -0.031 0.000 1.018 286 N HN -0.007 nan 8.380 nan 0.000 0.423 287 V N 0.679 120.594 119.914 0.002 0.000 2.527 287 V HA -0.248 3.873 4.120 0.001 0.000 0.255 287 V C 1.783 177.897 176.094 0.034 0.000 1.081 287 V CA 1.555 63.869 62.300 0.024 0.000 1.092 287 V CB -0.433 31.409 31.823 0.031 0.000 0.673 287 V HN 0.481 nan 8.190 nan 0.000 0.470 288 M N -0.595 119.020 119.600 0.025 0.000 2.618 288 M HA 0.243 4.724 4.480 0.001 0.000 0.240 288 M C 0.387 176.700 176.300 0.021 0.000 1.123 288 M CA 0.744 56.063 55.300 0.031 0.000 1.060 288 M CB -0.025 32.593 32.600 0.031 0.000 1.535 288 M HN 0.448 nan 8.290 nan 0.000 0.507 289 I N -3.565 117.005 120.570 0.001 0.000 2.994 289 I HA 0.480 4.651 4.170 0.001 0.000 0.306 289 I C -0.679 175.396 176.117 -0.070 0.000 1.195 289 I CA -1.301 59.986 61.300 -0.022 0.000 1.001 289 I CB 1.763 39.748 38.000 -0.024 0.000 1.244 289 I HN -0.153 nan 8.210 nan 0.000 0.437 290 R N 2.413 122.856 120.500 -0.094 0.000 2.489 290 R HA 0.557 4.898 4.340 0.001 0.000 0.287 290 R C 0.064 176.077 176.300 -0.480 0.000 1.053 290 R CA 0.679 56.663 56.100 -0.195 0.000 1.036 290 R CB 0.481 30.731 30.300 -0.084 0.000 0.966 290 R HN 1.135 nan 8.270 nan 0.000 0.432 291 G N 2.595 111.014 108.800 -0.635 0.000 2.885 291 G HA2 -0.131 3.829 3.960 0.001 0.000 0.685 291 G HA3 -0.131 3.829 3.960 0.001 0.000 0.685 291 G C -0.657 174.046 174.900 -0.328 0.000 1.216 291 G CA -0.837 43.747 45.100 -0.860 0.000 0.790 291 G HN 0.601 nan 8.290 nan 0.000 0.631 292 D N 0.533 120.806 120.400 -0.212 0.000 2.271 292 D HA 0.087 4.727 4.640 0.001 0.000 0.206 292 D C 2.338 178.627 176.300 -0.018 0.000 0.967 292 D CA 1.625 55.582 54.000 -0.071 0.000 0.867 292 D CB 0.314 41.108 40.800 -0.011 0.000 0.960 292 D HN 0.650 nan 8.370 nan 0.000 0.509 293 Q N -0.146 119.659 119.800 0.008 0.000 2.322 293 Q HA 0.071 4.412 4.340 0.001 0.000 0.250 293 Q C 1.224 177.340 176.000 0.195 0.000 0.853 293 Q CA -0.005 55.881 55.803 0.139 0.000 0.951 293 Q CB 0.341 29.259 28.738 0.300 0.000 1.114 293 Q HN 0.237 nan 8.270 nan 0.000 0.523 294 E N 1.210 121.509 120.200 0.165 0.000 2.333 294 E HA -0.164 4.186 4.350 0.001 0.000 0.198 294 E C 0.739 177.415 176.600 0.127 0.000 1.007 294 E CA 0.960 57.495 56.400 0.225 0.000 0.845 294 E CB -0.138 29.685 29.700 0.205 0.000 0.766 294 E HN 0.220 nan 8.360 nan 0.000 0.507 295 N N -0.019 118.721 118.700 0.066 0.000 2.205 295 N HA 0.141 4.881 4.740 0.001 0.000 0.201 295 N C -0.155 175.369 175.510 0.024 0.000 1.128 295 N CA -0.062 53.009 53.050 0.036 0.000 0.867 295 N CB 0.351 38.843 38.487 0.008 0.000 0.996 295 N HN 0.039 nan 8.380 nan 0.000 0.503 296 L N 2.517 123.761 121.223 0.034 0.000 2.462 296 L HA 0.239 4.579 4.340 0.001 0.000 0.272 296 L C -1.938 174.931 176.870 -0.001 0.000 1.166 296 L CA -1.335 53.510 54.840 0.007 0.000 0.880 296 L CB 0.386 42.456 42.059 0.018 0.000 1.142 296 L HN 0.019 nan 8.230 nan 0.000 0.473 297 P HA 0.141 nan 4.420 nan 0.000 0.284 297 P C -0.223 177.063 177.300 -0.024 0.000 1.253 297 P CA -0.465 62.622 63.100 -0.021 0.000 0.800 297 P CB 1.187 32.862 31.700 -0.041 0.000 0.961 298 T N 0.968 115.516 114.554 -0.011 0.000 2.813 298 T HA 0.086 4.437 4.350 0.001 0.000 0.297 298 T C 1.526 176.229 174.700 0.005 0.000 1.036 298 T CA 0.344 62.437 62.100 -0.011 0.000 1.044 298 T CB 0.015 68.883 68.868 -0.001 0.000 0.993 298 T HN 0.356 nan 8.240 nan 0.000 0.535 299 T N 2.553 117.112 114.554 0.009 0.000 2.708 299 T HA -0.093 4.258 4.350 0.001 0.000 0.266 299 T C 2.022 176.795 174.700 0.122 0.000 1.037 299 T CA 1.384 63.522 62.100 0.064 0.000 1.146 299 T CB -0.195 68.697 68.868 0.040 0.000 0.865 299 T HN 0.624 nan 8.240 nan 0.000 0.435 300 K N 1.132 121.581 120.400 0.083 0.000 2.015 300 K HA -0.246 4.075 4.320 0.001 0.000 0.216 300 K C 1.804 178.442 176.600 0.063 0.000 1.052 300 K CA 2.174 58.505 56.287 0.074 0.000 0.937 300 K CB -0.317 32.212 32.500 0.047 0.000 0.719 300 K HN 0.138 nan 8.250 nan 0.000 0.446 301 D N 0.678 121.103 120.400 0.043 0.000 2.133 301 D HA -0.179 4.461 4.640 0.001 0.000 0.195 301 D C 2.007 178.333 176.300 0.042 0.000 0.997 301 D CA 1.364 55.387 54.000 0.038 0.000 0.840 301 D CB -0.200 40.615 40.800 0.025 0.000 0.947 301 D HN 0.348 nan 8.370 nan 0.000 0.452 302 I N 0.764 121.345 120.570 0.018 0.000 2.179 302 I HA -0.231 3.939 4.170 0.001 0.000 0.242 302 I C 2.286 178.369 176.117 -0.058 0.000 1.088 302 I CA 1.130 62.391 61.300 -0.065 0.000 1.357 302 I CB -0.078 37.864 38.000 -0.097 0.000 1.051 302 I HN -0.075 nan 8.210 nan 0.000 0.409 303 E N -0.003 120.218 120.200 0.034 0.000 2.110 303 E HA -0.196 4.155 4.350 0.001 0.000 0.193 303 E C 2.102 178.737 176.600 0.058 0.000 0.988 303 E CA 1.856 58.292 56.400 0.059 0.000 0.804 303 E CB -0.052 29.739 29.700 0.150 0.000 0.745 303 E HN 0.444 nan 8.360 nan 0.000 0.458 304 T N 0.571 115.162 114.554 0.062 0.000 2.684 304 T HA -0.201 4.150 4.350 0.001 0.000 0.267 304 T C 1.474 176.202 174.700 0.047 0.000 1.036 304 T CA 1.222 63.348 62.100 0.044 0.000 1.148 304 T CB -0.486 68.403 68.868 0.034 0.000 0.863 304 T HN 0.218 nan 8.240 nan 0.000 0.436 305 F N 1.551 121.449 119.950 -0.086 0.000 2.043 305 F HA -0.176 4.351 4.527 0.001 0.000 0.297 305 F C 2.032 177.767 175.800 -0.109 0.000 1.121 305 F CA 1.420 59.348 58.000 -0.120 0.000 1.199 305 F CB -0.298 38.592 39.000 -0.184 0.000 0.968 305 F HN 0.040 nan 8.300 nan 0.000 0.478 306 L N -0.065 121.319 121.223 0.268 0.000 2.046 306 L HA -0.213 4.127 4.340 0.001 0.000 0.208 306 L C 2.632 179.551 176.870 0.082 0.000 1.077 306 L CA 1.628 56.571 54.840 0.173 0.000 0.747 306 L CB -0.729 41.339 42.059 0.016 0.000 0.896 306 L HN 0.148 nan 8.230 nan 0.000 0.432 307 R N 0.797 121.325 120.500 0.047 0.000 2.073 307 R HA -0.197 4.143 4.340 0.001 0.000 0.234 307 R C 1.685 177.984 176.300 -0.003 0.000 1.134 307 R CA 1.554 57.669 56.100 0.026 0.000 0.952 307 R CB -0.057 30.257 30.300 0.023 0.000 0.850 307 R HN 0.233 nan 8.270 nan 0.000 0.433 308 E N -0.685 119.490 120.200 -0.041 0.000 2.438 308 E HA -0.006 4.344 4.350 0.001 0.000 0.192 308 E C 0.455 176.992 176.600 -0.104 0.000 1.110 308 E CA 0.365 56.715 56.400 -0.082 0.000 0.893 308 E CB 0.366 29.993 29.700 -0.122 0.000 0.990 308 E HN 0.347 nan 8.360 nan 0.000 0.490 309 M N -0.992 118.577 119.600 -0.051 0.000 2.268 309 M HA 0.153 4.634 4.480 0.001 0.000 0.355 309 M C 0.289 176.614 176.300 0.041 0.000 0.938 309 M CA 0.204 55.501 55.300 -0.005 0.000 1.025 309 M CB 0.459 33.090 32.600 0.051 0.000 1.773 309 M HN -0.026 nan 8.290 nan 0.000 0.613 310 K N 0.000 120.418 120.400 0.030 0.000 2.780 310 K HA 0.000 4.320 4.320 0.001 0.000 0.191 310 K CA 0.000 56.305 56.287 0.030 0.000 0.838 310 K CB 0.000 32.511 32.500 0.019 0.000 1.064 310 K HN 0.000 nan 8.250 nan 0.000 0.543