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 3pvs_1_A DATA FIRST_RESID 14 DATA SEQUENCE QPLAARMRPE NLAQYIGQQH LLAAGKPLPR AIEAGHLHSM ILWGPPGTGK DATA SEQUENCE TTLAEVIARY ANADVERISA VTSGVKEIRE AIERARQNRN AGRRTILFVD DATA SEQUENCE EVHRFXXXXX XAFLPHIEDG TITFIGATTE NPSFELNSAL LSRARVYLLK DATA SEQUENCE SLSTEDIEQV LTQAMEDKTR GYGGQDIVLP DETRRAIAEL VNGDARRALN DATA SEQUENCE TLEMMADMAE VDDSGKRVLK PELLTEIAGE RSARXXXKGD RFYDLISALH DATA SEQUENCE KSVRGSAPDA ALYWYARIIT AGGDPLYVAR RCLAIASEDV GNADPRAMQV DATA SEQUENCE AIAAWDCFTR VGPAEGERAI AQAIVYLACA PKSNAVYTAF KAALADARER DATA SEQUENCE PDYDVPVHLR NAPTXXXXXX XXXXEYRYAH DEANAYAAGE VYFPPEIAQT DATA SEQUENCE RYYFPTNRGL EGKIGEKLAW LAEQDQNSPI KRY 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 14 Q HA 0.000 nan 4.340 nan 0.000 0.214 14 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 14 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 14 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 15 P HA 0.199 nan 4.420 nan 0.000 0.273 15 P C 1.091 178.372 177.300 -0.032 0.000 1.250 15 P CA -0.639 62.457 63.100 -0.007 0.000 0.793 15 P CB 0.973 32.667 31.700 -0.009 0.000 1.011 16 L N 0.559 121.753 121.223 -0.048 0.000 2.013 16 L HA -0.287 4.063 4.340 0.017 0.000 0.212 16 L C 2.085 178.886 176.870 -0.114 0.000 1.073 16 L CA 2.268 57.033 54.840 -0.124 0.000 0.753 16 L CB -0.970 40.974 42.059 -0.191 0.000 0.890 16 L HN 0.525 nan 8.230 nan 0.000 0.432 17 A N -0.015 122.756 122.820 -0.082 0.000 1.881 17 A HA -0.360 3.970 4.320 0.017 0.000 0.219 17 A C 2.417 179.960 177.584 -0.068 0.000 1.215 17 A CA 2.723 54.718 52.037 -0.070 0.000 0.648 17 A CB -1.143 17.830 19.000 -0.046 0.000 0.832 17 A HN 0.597 nan 8.150 nan 0.000 0.455 18 A N -1.145 121.643 122.820 -0.054 0.000 1.898 18 A HA -0.134 4.196 4.320 0.017 0.000 0.216 18 A C 2.255 179.803 177.584 -0.059 0.000 1.181 18 A CA 1.811 53.817 52.037 -0.052 0.000 0.620 18 A CB -0.461 18.517 19.000 -0.038 0.000 0.819 18 A HN 0.565 nan 8.150 nan 0.000 0.442 19 R N -1.485 118.978 120.500 -0.062 0.000 2.148 19 R HA 0.006 4.356 4.340 0.017 0.000 0.227 19 R C 1.105 177.358 176.300 -0.079 0.000 1.103 19 R CA 1.231 57.292 56.100 -0.065 0.000 0.983 19 R CB -0.105 30.156 30.300 -0.066 0.000 0.874 19 R HN 0.347 nan 8.270 nan 0.000 0.451 20 M N 0.910 120.453 119.600 -0.095 0.000 2.493 20 M HA 0.116 4.606 4.480 0.017 0.000 0.244 20 M C -0.351 175.897 176.300 -0.087 0.000 1.182 20 M CA 0.039 55.278 55.300 -0.102 0.000 0.981 20 M CB 0.202 32.723 32.600 -0.133 0.000 1.551 20 M HN -0.060 nan 8.290 nan 0.000 0.476 21 R N 2.406 122.861 120.500 -0.074 0.000 2.502 21 R HA 0.052 4.402 4.340 0.017 0.000 0.292 21 R C -2.021 174.251 176.300 -0.047 0.000 0.998 21 R CA -0.853 55.209 56.100 -0.063 0.000 1.056 21 R CB -0.298 29.965 30.300 -0.061 0.000 0.939 21 R HN 0.112 nan 8.270 nan 0.000 0.411 22 P HA -0.034 nan 4.420 nan 0.000 0.269 22 P C -0.592 176.718 177.300 0.016 0.000 1.215 22 P CA 0.204 63.307 63.100 0.005 0.000 0.780 22 P CB 0.714 32.448 31.700 0.057 0.000 0.898 23 E N 0.510 120.708 120.200 -0.003 0.000 2.539 23 E HA 0.054 4.414 4.350 0.017 0.000 0.215 23 E C 0.217 176.768 176.600 -0.081 0.000 0.965 23 E CA -0.016 56.356 56.400 -0.047 0.000 1.019 23 E CB 0.292 29.948 29.700 -0.073 0.000 1.059 23 E HN 0.603 nan 8.360 nan 0.000 0.496 24 N N -1.706 116.993 118.700 -0.003 0.000 3.106 24 N HA 0.135 4.885 4.740 0.017 0.000 0.253 24 N C -0.167 175.467 175.510 0.207 0.000 1.506 24 N CA -0.668 52.411 53.050 0.049 0.000 0.876 24 N CB 0.402 38.840 38.487 -0.082 0.000 1.452 24 N HN -0.185 nan 8.380 nan 0.000 0.542 25 L N -0.527 120.883 121.223 0.312 0.000 2.395 25 L HA 0.203 4.553 4.340 0.017 0.000 0.218 25 L C 2.142 179.093 176.870 0.135 0.000 1.130 25 L CA 1.202 56.147 54.840 0.175 0.000 0.826 25 L CB -0.498 41.588 42.059 0.046 0.000 0.941 25 L HN 0.832 nan 8.230 nan 0.000 0.451 26 A N -0.631 122.257 122.820 0.114 0.000 2.066 26 A HA -0.160 4.170 4.320 0.017 0.000 0.218 26 A C 2.193 179.812 177.584 0.058 0.000 1.157 26 A CA 1.096 53.175 52.037 0.070 0.000 0.670 26 A CB -0.157 18.872 19.000 0.049 0.000 0.804 26 A HN 0.457 nan 8.150 nan 0.000 0.453 27 Q N -2.342 117.499 119.800 0.068 0.000 2.339 27 Q HA 0.085 4.435 4.340 0.017 0.000 0.205 27 Q C -0.191 175.834 176.000 0.043 0.000 0.925 27 Q CA -0.108 55.717 55.803 0.037 0.000 0.898 27 Q CB 0.087 28.838 28.738 0.021 0.000 1.013 27 Q HN 0.702 nan 8.270 nan 0.000 0.504 28 Y N 1.968 122.264 120.300 -0.008 0.000 2.569 28 Y HA 0.004 4.564 4.550 0.017 0.000 0.332 28 Y C -0.306 175.582 175.900 -0.019 0.000 1.120 28 Y CA -0.318 57.773 58.100 -0.016 0.000 1.416 28 Y CB 0.410 38.862 38.460 -0.012 0.000 1.210 28 Y HN -0.053 nan 8.280 nan 0.000 0.528 29 I N 6.587 126.928 120.570 -0.381 0.000 2.353 29 I HA 0.466 4.646 4.170 0.017 0.000 0.293 29 I C 0.830 176.828 176.117 -0.199 0.000 0.992 29 I CA 0.060 61.237 61.300 -0.205 0.000 1.268 29 I CB 0.431 38.316 38.000 -0.192 0.000 1.387 29 I HN 0.891 nan 8.210 nan 0.000 0.478 30 G N 5.767 114.564 108.800 -0.006 0.000 2.698 30 G HA2 -0.181 3.789 3.960 0.017 0.000 0.225 30 G HA3 -0.181 3.789 3.960 0.017 0.000 0.225 30 G C -0.200 174.802 174.900 0.170 0.000 1.345 30 G CA -0.393 44.739 45.100 0.054 0.000 0.871 30 G HN 0.635 nan 8.290 nan 0.000 0.540 31 Q N -1.588 118.314 119.800 0.170 0.000 2.475 31 Q HA -0.205 4.145 4.340 0.017 0.000 0.280 31 Q C 1.610 177.633 176.000 0.038 0.000 1.234 31 Q CA 1.802 57.696 55.803 0.151 0.000 0.873 31 Q CB -1.634 27.171 28.738 0.111 0.000 1.256 31 Q HN 0.801 nan 8.270 nan 0.000 0.475 32 Q N -0.170 119.698 119.800 0.114 0.000 2.226 32 Q HA -0.138 4.212 4.340 0.017 0.000 0.204 32 Q C 2.002 178.033 176.000 0.052 0.000 0.975 32 Q CA 1.874 57.715 55.803 0.063 0.000 0.866 32 Q CB -0.274 28.506 28.738 0.070 0.000 0.915 32 Q HN 0.879 nan 8.270 nan 0.000 0.440 33 H N -0.540 118.537 119.070 0.011 0.000 2.422 33 H HA -0.084 4.482 4.556 0.017 0.000 0.298 33 H C 1.705 177.043 175.328 0.017 0.000 1.098 33 H CA 1.103 57.158 56.048 0.011 0.000 1.315 33 H CB -0.505 29.261 29.762 0.007 0.000 1.382 33 H HN 0.236 nan 8.280 nan 0.000 0.523 34 L N -0.177 120.745 121.223 -0.501 0.000 2.463 34 L HA 0.165 4.515 4.340 0.017 0.000 0.219 34 L C 2.072 178.822 176.870 -0.200 0.000 1.088 34 L CA 0.216 54.863 54.840 -0.321 0.000 0.849 34 L CB 0.222 42.039 42.059 -0.404 0.000 1.012 34 L HN 0.130 nan 8.230 nan 0.000 0.468 35 L N -0.498 120.623 121.223 -0.170 0.000 2.817 35 L HA 0.369 4.719 4.340 0.017 0.000 0.248 35 L C 1.153 177.975 176.870 -0.080 0.000 1.133 35 L CA -0.402 54.353 54.840 -0.141 0.000 0.935 35 L CB 0.334 42.303 42.059 -0.149 0.000 1.266 35 L HN 0.041 nan 8.230 nan 0.000 0.535 36 A N 1.281 124.073 122.820 -0.047 0.000 2.555 36 A HA 0.405 4.735 4.320 0.017 0.000 0.233 36 A C 0.849 178.414 177.584 -0.031 0.000 1.060 36 A CA 0.258 52.282 52.037 -0.022 0.000 0.759 36 A CB 0.095 19.093 19.000 -0.002 0.000 0.995 36 A HN 0.282 nan 8.150 nan 0.000 0.506 37 A N 1.344 124.150 122.820 -0.023 0.000 2.561 37 A HA 0.465 4.795 4.320 0.017 0.000 0.251 37 A C 1.622 179.192 177.584 -0.023 0.000 1.062 37 A CA 1.003 53.024 52.037 -0.027 0.000 0.761 37 A CB -0.917 18.073 19.000 -0.017 0.000 0.986 37 A HN 2.745 nan 8.150 nan 0.000 0.510 38 G N 2.205 110.986 108.800 -0.030 0.000 2.278 38 G HA2 -0.183 3.787 3.960 0.017 0.000 0.210 38 G HA3 -0.183 3.787 3.960 0.017 0.000 0.210 38 G C 0.417 175.304 174.900 -0.022 0.000 1.000 38 G CA 0.211 45.298 45.100 -0.022 0.000 0.635 38 G HN 0.808 nan 8.290 nan 0.000 0.495 39 K N 1.382 121.765 120.400 -0.029 0.000 2.230 39 K HA 0.321 4.651 4.320 0.017 0.000 0.253 39 K C -1.106 175.477 176.600 -0.029 0.000 1.008 39 K CA -0.968 55.305 56.287 -0.023 0.000 0.910 39 K CB 1.142 33.626 32.500 -0.028 0.000 0.994 39 K HN 0.015 nan 8.250 nan 0.000 0.495 40 P HA -0.198 nan 4.420 nan 0.000 0.216 40 P C 1.329 178.613 177.300 -0.027 0.000 1.150 40 P CA 1.321 64.418 63.100 -0.006 0.000 0.837 40 P CB 0.170 31.882 31.700 0.019 0.000 0.786 41 L N -0.129 121.065 121.223 -0.047 0.000 1.988 41 L HA -0.032 4.318 4.340 0.017 0.000 0.207 41 L C -0.423 176.343 176.870 -0.172 0.000 1.071 41 L CA 2.385 57.149 54.840 -0.126 0.000 0.744 41 L CB -2.096 39.824 42.059 -0.231 0.000 0.893 41 L HN -0.024 nan 8.230 nan 0.000 0.433 42 P HA -0.224 nan 4.420 nan 0.000 0.217 42 P C 1.402 178.581 177.300 -0.201 0.000 1.158 42 P CA 1.746 64.723 63.100 -0.205 0.000 0.887 42 P CB -0.287 31.324 31.700 -0.149 0.000 0.792 43 R N -0.460 119.963 120.500 -0.128 0.000 2.091 43 R HA -0.075 4.275 4.340 0.017 0.000 0.238 43 R C 2.390 178.636 176.300 -0.091 0.000 1.136 43 R CA 1.673 57.716 56.100 -0.095 0.000 0.959 43 R CB -1.064 29.209 30.300 -0.045 0.000 0.856 43 R HN 0.167 nan 8.270 nan 0.000 0.437 44 A N 0.670 123.446 122.820 -0.074 0.000 2.014 44 A HA -0.046 4.284 4.320 0.017 0.000 0.218 44 A C 2.053 179.581 177.584 -0.094 0.000 1.163 44 A CA 0.906 52.929 52.037 -0.023 0.000 0.652 44 A CB -0.248 18.756 19.000 0.006 0.000 0.808 44 A HN 0.171 nan 8.150 nan 0.000 0.449 45 I N -1.136 119.311 120.570 -0.206 0.000 2.277 45 I HA -0.152 4.028 4.170 0.017 0.000 0.243 45 I C 2.435 178.259 176.117 -0.489 0.000 1.094 45 I CA 1.182 62.289 61.300 -0.320 0.000 1.393 45 I CB -0.242 37.515 38.000 -0.405 0.000 1.078 45 I HN 0.321 nan 8.210 nan 0.000 0.417 46 E N 0.912 120.795 120.200 -0.528 0.000 2.110 46 E HA -0.199 4.162 4.350 0.017 0.000 0.193 46 E C 2.259 178.747 176.600 -0.186 0.000 0.988 46 E CA 1.272 57.405 56.400 -0.445 0.000 0.804 46 E CB -0.109 29.419 29.700 -0.287 0.000 0.745 46 E HN 0.478 nan 8.360 nan 0.000 0.458 47 A N -0.155 122.553 122.820 -0.187 0.000 1.972 47 A HA 0.000 4.330 4.320 0.017 0.000 0.219 47 A C 1.935 179.276 177.584 -0.404 0.000 1.169 47 A CA 1.498 53.388 52.037 -0.245 0.000 0.635 47 A CB -0.529 18.360 19.000 -0.185 0.000 0.810 47 A HN 0.417 nan 8.150 nan 0.000 0.446 48 G N -2.435 106.197 108.800 -0.281 0.000 2.144 48 G HA2 -0.161 3.809 3.960 0.017 0.000 0.218 48 G HA3 -0.161 3.809 3.960 0.017 0.000 0.218 48 G C -0.120 174.692 174.900 -0.146 0.000 0.988 48 G CA 0.130 45.128 45.100 -0.170 0.000 0.659 48 G HN 0.666 nan 8.290 nan 0.000 0.522 49 H N 0.264 119.346 119.070 0.020 0.000 2.604 49 H HA 0.515 5.081 4.556 0.017 0.000 0.306 49 H C 0.790 176.151 175.328 0.055 0.000 1.075 49 H CA -0.241 55.830 56.048 0.038 0.000 1.357 49 H CB 0.908 30.693 29.762 0.038 0.000 1.426 49 H HN 0.247 nan 8.280 nan 0.000 0.470 50 L N 3.899 125.238 121.223 0.194 0.000 2.312 50 L HA 0.293 4.643 4.340 0.017 0.000 0.281 50 L C 0.608 177.592 176.870 0.189 0.000 1.070 50 L CA -0.210 54.722 54.840 0.154 0.000 0.805 50 L CB 0.879 43.004 42.059 0.109 0.000 1.174 50 L HN 0.523 nan 8.230 nan 0.000 0.434 51 H N 1.153 120.281 119.070 0.097 0.000 2.851 51 H HA 0.390 4.956 4.556 0.017 0.000 0.372 51 H C -0.862 174.542 175.328 0.127 0.000 1.158 51 H CA -0.549 55.563 56.048 0.106 0.000 1.159 51 H CB 2.372 32.202 29.762 0.115 0.000 1.757 51 H HN 0.608 nan 8.280 nan 0.000 0.546 52 S N 2.405 118.160 115.700 0.091 0.000 2.589 52 S HA 0.363 4.843 4.470 0.017 0.000 0.265 52 S C 0.053 174.855 174.600 0.337 0.000 1.342 52 S CA -0.114 58.214 58.200 0.214 0.000 1.005 52 S CB 0.482 63.797 63.200 0.192 0.000 0.909 52 S HN 0.479 nan 8.310 nan 0.000 0.555 53 M N 1.164 120.955 119.600 0.318 0.000 2.490 53 M HA 0.419 4.909 4.480 0.017 0.000 0.286 53 M C -2.006 174.459 176.300 0.276 0.000 1.185 53 M CA -0.313 55.181 55.300 0.323 0.000 0.912 53 M CB 1.766 34.545 32.600 0.298 0.000 1.744 53 M HN 0.419 nan 8.290 nan 0.000 0.494 54 I N 2.786 123.521 120.570 0.275 0.000 2.433 54 I HA 0.526 4.706 4.170 0.017 0.000 0.292 54 I C -1.137 175.141 176.117 0.268 0.000 1.001 54 I CA -0.323 61.113 61.300 0.227 0.000 1.119 54 I CB 1.615 39.736 38.000 0.202 0.000 1.289 54 I HN 0.458 nan 8.210 nan 0.000 0.438 55 L N 5.152 126.514 121.223 0.231 0.000 2.313 55 L HA 0.496 4.846 4.340 0.017 0.000 0.283 55 L C -1.342 175.714 176.870 0.310 0.000 1.013 55 L CA -0.420 54.580 54.840 0.268 0.000 0.816 55 L CB 1.401 43.589 42.059 0.214 0.000 1.236 55 L HN 0.644 nan 8.230 nan 0.000 0.419 56 W N 4.504 125.864 121.300 0.101 0.000 2.739 56 W HA 0.770 5.440 4.660 0.017 0.000 0.331 56 W C -0.348 176.208 176.519 0.061 0.000 1.049 56 W CA -0.781 56.599 57.345 0.059 0.000 1.234 56 W CB 1.871 31.349 29.460 0.031 0.000 1.404 56 W HN 0.566 nan 8.180 nan 0.000 0.477 57 G N 4.610 113.357 108.800 -0.088 0.000 2.325 57 G HA2 0.372 4.342 3.960 0.017 0.000 0.297 57 G HA3 0.372 4.342 3.960 0.017 0.000 0.297 57 G C -3.360 171.508 174.900 -0.054 0.000 1.448 57 G CA -1.095 43.870 45.100 -0.226 0.000 0.838 57 G HN 0.223 nan 8.290 nan 0.000 0.579 58 P HA 0.351 nan 4.420 nan 0.000 0.274 58 P C -2.494 174.816 177.300 0.017 0.000 1.256 58 P CA -1.124 61.965 63.100 -0.018 0.000 0.795 58 P CB 0.039 31.714 31.700 -0.041 0.000 1.038 59 P HA 0.079 nan 4.420 nan 0.000 0.265 59 P C 0.727 178.041 177.300 0.022 0.000 1.193 59 P CA 1.174 64.296 63.100 0.037 0.000 0.765 59 P CB -0.072 31.648 31.700 0.033 0.000 0.823 60 G N 2.153 110.971 108.800 0.029 0.000 2.147 60 G HA2 -0.255 3.715 3.960 0.017 0.000 0.244 60 G HA3 -0.255 3.715 3.960 0.017 0.000 0.244 60 G C 0.650 175.549 174.900 -0.002 0.000 1.005 60 G CA 0.499 45.604 45.100 0.008 0.000 0.713 60 G HN 0.641 nan 8.290 nan 0.000 0.515 61 T N -2.716 111.849 114.554 0.019 0.000 3.086 61 T HA 0.473 4.833 4.350 0.017 0.000 0.250 61 T C 1.948 176.680 174.700 0.052 0.000 1.074 61 T CA 1.229 63.341 62.100 0.020 0.000 0.988 61 T CB 0.649 69.531 68.868 0.022 0.000 0.988 61 T HN 2.138 nan 8.240 nan 0.000 0.530 62 G N 1.427 110.265 108.800 0.062 0.000 2.135 62 G HA2 -0.218 3.752 3.960 0.017 0.000 0.183 62 G HA3 -0.218 3.752 3.960 0.017 0.000 0.183 62 G C 0.620 175.646 174.900 0.210 0.000 1.004 62 G CA 0.190 45.367 45.100 0.128 0.000 0.677 62 G HN 0.497 nan 8.290 nan 0.000 0.512 63 K N -0.387 120.112 120.400 0.164 0.000 1.973 63 K HA -0.032 4.298 4.320 0.017 0.000 0.210 63 K C 2.684 179.382 176.600 0.164 0.000 1.045 63 K CA 1.912 58.324 56.287 0.209 0.000 0.937 63 K CB -0.415 32.242 32.500 0.262 0.000 0.721 63 K HN 0.258 nan 8.250 nan 0.000 0.438 64 T N 0.835 115.434 114.554 0.075 0.000 2.624 64 T HA -0.219 4.141 4.350 0.017 0.000 0.268 64 T C 2.092 176.613 174.700 -0.298 0.000 1.041 64 T CA 2.414 64.285 62.100 -0.381 0.000 1.159 64 T CB -0.659 68.067 68.868 -0.236 0.000 0.863 64 T HN 0.570 nan 8.240 nan 0.000 0.434 65 T N 1.037 115.548 114.554 -0.073 0.000 2.821 65 T HA 0.046 4.406 4.350 0.017 0.000 0.267 65 T C 2.007 176.766 174.700 0.099 0.000 1.046 65 T CA 0.654 62.766 62.100 0.020 0.000 1.139 65 T CB -0.663 68.252 68.868 0.078 0.000 0.871 65 T HN 0.233 nan 8.240 nan 0.000 0.454 66 L N 0.825 122.128 121.223 0.132 0.000 2.042 66 L HA -0.107 4.243 4.340 0.017 0.000 0.210 66 L C 3.126 179.933 176.870 -0.105 0.000 1.076 66 L CA 1.899 56.674 54.840 -0.110 0.000 0.749 66 L CB -0.970 40.991 42.059 -0.163 0.000 0.893 66 L HN 0.471 nan 8.230 nan 0.000 0.432 67 A N -0.436 122.330 122.820 -0.090 0.000 1.877 67 A HA -0.269 4.061 4.320 0.017 0.000 0.216 67 A C 1.996 179.516 177.584 -0.106 0.000 1.186 67 A CA 1.839 53.822 52.037 -0.089 0.000 0.620 67 A CB -0.506 18.401 19.000 -0.155 0.000 0.822 67 A HN 0.467 nan 8.150 nan 0.000 0.443 68 E N -0.515 119.594 120.200 -0.151 0.000 2.038 68 E HA -0.140 4.220 4.350 0.017 0.000 0.195 68 E C 1.990 178.565 176.600 -0.042 0.000 1.000 68 E CA 1.487 57.826 56.400 -0.102 0.000 0.803 68 E CB -0.338 29.295 29.700 -0.112 0.000 0.750 68 E HN 0.298 nan 8.360 nan 0.000 0.448 69 V N 0.910 120.816 119.914 -0.013 0.000 2.324 69 V HA -0.308 3.822 4.120 0.017 0.000 0.250 69 V C 2.165 178.335 176.094 0.126 0.000 1.060 69 V CA 1.842 64.171 62.300 0.048 0.000 1.042 69 V CB -0.435 31.425 31.823 0.062 0.000 0.650 69 V HN 0.303 nan 8.190 nan 0.000 0.450 70 I N 0.194 120.792 120.570 0.046 0.000 2.163 70 I HA -0.272 3.908 4.170 0.017 0.000 0.243 70 I C 2.658 178.821 176.117 0.077 0.000 1.085 70 I CA 1.576 62.910 61.300 0.057 0.000 1.347 70 I CB -0.625 37.366 38.000 -0.015 0.000 1.044 70 I HN 0.298 nan 8.210 nan 0.000 0.408 71 A N 0.884 123.721 122.820 0.028 0.000 1.940 71 A HA -0.225 4.105 4.320 0.017 0.000 0.219 71 A C 2.395 179.983 177.584 0.006 0.000 1.176 71 A CA 1.612 53.657 52.037 0.014 0.000 0.631 71 A CB -0.577 18.415 19.000 -0.014 0.000 0.814 71 A HN 0.350 nan 8.150 nan 0.000 0.446 72 R N -2.049 118.441 120.500 -0.018 0.000 2.092 72 R HA -0.110 4.240 4.340 0.017 0.000 0.231 72 R C 1.960 178.197 176.300 -0.105 0.000 1.119 72 R CA 1.545 57.590 56.100 -0.091 0.000 0.970 72 R CB -0.562 29.634 30.300 -0.173 0.000 0.864 72 R HN 0.668 nan 8.270 nan 0.000 0.440 73 Y N 0.772 121.042 120.300 -0.051 0.000 2.293 73 Y HA -0.094 4.466 4.550 0.017 0.000 0.291 73 Y C 2.320 178.185 175.900 -0.058 0.000 1.137 73 Y CA 1.248 59.314 58.100 -0.058 0.000 1.202 73 Y CB -0.071 38.347 38.460 -0.070 0.000 0.990 73 Y HN 0.102 nan 8.280 nan 0.000 0.537 74 A N -0.485 122.394 122.820 0.097 0.000 2.275 74 A HA 0.038 4.368 4.320 0.017 0.000 0.212 74 A C 0.938 178.536 177.584 0.022 0.000 1.201 74 A CA 0.408 52.472 52.037 0.046 0.000 0.843 74 A CB -0.693 18.336 19.000 0.048 0.000 0.873 74 A HN 0.589 nan 8.150 nan 0.000 0.492 75 N N -1.593 117.110 118.700 0.005 0.000 2.740 75 N HA -0.186 4.564 4.740 0.017 0.000 0.248 75 N C -0.031 175.478 175.510 -0.001 0.000 1.062 75 N CA 0.153 53.197 53.050 -0.010 0.000 0.704 75 N CB -0.960 37.521 38.487 -0.010 0.000 0.968 75 N HN 0.673 nan 8.380 nan 0.000 0.547 76 A N 0.408 123.230 122.820 0.002 0.000 2.330 76 A HA 0.578 4.908 4.320 0.017 0.000 0.329 76 A C -0.317 177.266 177.584 -0.002 0.000 1.135 76 A CA -0.676 51.365 52.037 0.007 0.000 0.817 76 A CB 0.991 20.003 19.000 0.019 0.000 1.269 76 A HN 0.368 nan 8.150 nan 0.000 0.469 77 D N 0.002 120.403 120.400 0.001 0.000 2.348 77 D HA 0.475 5.125 4.640 0.017 0.000 0.249 77 D C -0.628 175.672 176.300 0.000 0.000 1.110 77 D CA 0.138 54.136 54.000 -0.003 0.000 0.967 77 D CB 1.644 42.445 40.800 0.001 0.000 1.139 77 D HN 0.151 nan 8.370 nan 0.000 0.466 78 V N 1.419 121.330 119.914 -0.006 0.000 2.531 78 V HA 0.164 4.294 4.120 0.017 0.000 0.301 78 V C -0.170 175.930 176.094 0.009 0.000 1.034 78 V CA -0.781 61.518 62.300 -0.002 0.000 0.865 78 V CB 2.106 33.910 31.823 -0.033 0.000 0.995 78 V HN 0.335 nan 8.190 nan 0.000 0.424 79 E N 3.779 123.996 120.200 0.028 0.000 2.109 79 E HA 0.421 4.781 4.350 0.017 0.000 0.278 79 E C -0.427 176.214 176.600 0.068 0.000 0.954 79 E CA -0.492 55.930 56.400 0.037 0.000 0.779 79 E CB 1.761 31.480 29.700 0.032 0.000 1.093 79 E HN 0.452 nan 8.360 nan 0.000 0.401 80 R N 2.788 123.335 120.500 0.079 0.000 2.221 80 R HA 0.491 4.841 4.340 0.017 0.000 0.327 80 R C -0.043 176.330 176.300 0.121 0.000 1.033 80 R CA -0.220 55.968 56.100 0.148 0.000 0.887 80 R CB 1.007 31.381 30.300 0.124 0.000 1.057 80 R HN 0.456 nan 8.270 nan 0.000 0.455 81 I N 1.755 122.394 120.570 0.115 0.000 2.686 81 I HA 0.339 4.519 4.170 0.017 0.000 0.295 81 I C -1.038 175.113 176.117 0.057 0.000 1.114 81 I CA -0.415 60.938 61.300 0.088 0.000 1.038 81 I CB 2.285 40.339 38.000 0.090 0.000 1.238 81 I HN 0.693 nan 8.210 nan 0.000 0.420 82 S N 5.118 120.859 115.700 0.069 0.000 2.502 82 S HA 0.593 5.073 4.470 0.017 0.000 0.304 82 S C 0.544 175.150 174.600 0.009 0.000 1.097 82 S CA -0.114 58.091 58.200 0.007 0.000 1.045 82 S CB 1.904 65.106 63.200 0.003 0.000 1.019 82 S HN 0.814 nan 8.310 nan 0.000 0.481 83 A N 3.351 126.079 122.820 -0.153 0.000 2.125 83 A HA 0.095 4.425 4.320 0.017 0.000 0.219 83 A C 1.722 179.171 177.584 -0.226 0.000 1.156 83 A CA 1.355 53.155 52.037 -0.394 0.000 0.671 83 A CB -0.699 17.613 19.000 -1.145 0.000 0.794 83 A HN 0.800 nan 8.150 nan 0.000 0.459 84 V N -0.170 119.656 119.914 -0.148 0.000 2.249 84 V HA -0.128 4.002 4.120 0.017 0.000 0.239 84 V C 2.729 178.814 176.094 -0.014 0.000 1.038 84 V CA 2.300 64.551 62.300 -0.082 0.000 1.005 84 V CB -0.581 31.201 31.823 -0.068 0.000 0.646 84 V HN 0.748 nan 8.190 nan 0.000 0.455 85 T N -2.917 111.641 114.554 0.008 0.000 3.144 85 T HA 0.143 4.503 4.350 0.017 0.000 0.249 85 T C 0.569 175.301 174.700 0.053 0.000 1.089 85 T CA 0.076 62.193 62.100 0.029 0.000 0.989 85 T CB 0.035 68.919 68.868 0.027 0.000 0.992 85 T HN 0.200 nan 8.240 nan 0.000 0.540 86 S N 1.472 117.219 115.700 0.079 0.000 2.498 86 S HA 0.655 5.135 4.470 0.017 0.000 0.324 86 S C 0.738 175.416 174.600 0.132 0.000 1.071 86 S CA -0.953 57.313 58.200 0.111 0.000 1.113 86 S CB 1.121 64.407 63.200 0.143 0.000 0.976 86 S HN 0.659 nan 8.310 nan 0.000 0.462 87 G N 1.323 110.181 108.800 0.097 0.000 2.634 87 G HA2 0.299 4.269 3.960 0.017 0.000 0.255 87 G HA3 0.299 4.269 3.960 0.017 0.000 0.255 87 G C 1.143 176.095 174.900 0.087 0.000 1.205 87 G CA -0.699 44.453 45.100 0.087 0.000 0.884 87 G HN 0.542 nan 8.290 nan 0.000 0.549 88 V N 0.543 120.494 119.914 0.061 0.000 2.453 88 V HA -0.224 3.906 4.120 0.017 0.000 0.252 88 V C 2.709 178.826 176.094 0.037 0.000 1.068 88 V CA 2.337 64.658 62.300 0.034 0.000 1.070 88 V CB -0.721 31.106 31.823 0.007 0.000 0.664 88 V HN 0.847 nan 8.190 nan 0.000 0.461 89 K N 0.932 121.356 120.400 0.041 0.000 1.984 89 K HA -0.202 4.128 4.320 0.017 0.000 0.209 89 K C 2.189 178.818 176.600 0.049 0.000 1.046 89 K CA 1.750 58.059 56.287 0.037 0.000 0.934 89 K CB -0.241 32.278 32.500 0.033 0.000 0.717 89 K HN 0.642 nan 8.250 nan 0.000 0.438 90 E N 0.869 121.105 120.200 0.060 0.000 2.333 90 E HA -0.179 4.181 4.350 0.017 0.000 0.198 90 E C 2.116 178.772 176.600 0.092 0.000 1.007 90 E CA 0.826 57.267 56.400 0.069 0.000 0.845 90 E CB -0.363 29.378 29.700 0.070 0.000 0.766 90 E HN 0.465 nan 8.360 nan 0.000 0.507 91 I N 1.183 121.821 120.570 0.112 0.000 2.162 91 I HA -0.215 3.965 4.170 0.017 0.000 0.238 91 I C 2.821 179.014 176.117 0.127 0.000 1.076 91 I CA 0.944 62.341 61.300 0.162 0.000 1.353 91 I CB -0.275 37.826 38.000 0.170 0.000 1.063 91 I HN -0.008 nan 8.210 nan 0.000 0.408 92 R N 0.660 121.203 120.500 0.073 0.000 2.119 92 R HA -0.246 4.104 4.340 0.017 0.000 0.246 92 R C 2.163 178.483 176.300 0.032 0.000 1.146 92 R CA 1.770 57.895 56.100 0.041 0.000 0.962 92 R CB -0.469 29.844 30.300 0.022 0.000 0.863 92 R HN 0.486 nan 8.270 nan 0.000 0.442 93 E N 0.151 120.375 120.200 0.040 0.000 2.058 93 E HA -0.210 4.150 4.350 0.017 0.000 0.194 93 E C 2.071 178.689 176.600 0.030 0.000 0.997 93 E CA 1.298 57.717 56.400 0.032 0.000 0.801 93 E CB -0.119 29.602 29.700 0.036 0.000 0.746 93 E HN 0.395 nan 8.360 nan 0.000 0.450 94 A N 0.732 123.581 122.820 0.048 0.000 1.933 94 A HA -0.192 4.138 4.320 0.017 0.000 0.218 94 A C 2.066 179.663 177.584 0.022 0.000 1.175 94 A CA 1.205 53.268 52.037 0.044 0.000 0.628 94 A CB -0.414 18.626 19.000 0.067 0.000 0.814 94 A HN 0.127 nan 8.150 nan 0.000 0.444 95 I N 0.149 120.727 120.570 0.013 0.000 2.252 95 I HA -0.167 4.013 4.170 0.017 0.000 0.245 95 I C 2.335 178.403 176.117 -0.081 0.000 1.102 95 I CA 1.279 62.536 61.300 -0.071 0.000 1.385 95 I CB -0.408 37.499 38.000 -0.155 0.000 1.064 95 I HN 0.256 nan 8.210 nan 0.000 0.414 96 E N 0.217 120.391 120.200 -0.043 0.000 2.051 96 E HA -0.207 4.153 4.350 0.017 0.000 0.192 96 E C 2.432 179.023 176.600 -0.015 0.000 0.991 96 E CA 1.054 57.438 56.400 -0.028 0.000 0.799 96 E CB -0.363 29.331 29.700 -0.010 0.000 0.748 96 E HN 0.427 nan 8.360 nan 0.000 0.449 97 R N 0.267 120.764 120.500 -0.005 0.000 2.081 97 R HA -0.089 4.261 4.340 0.017 0.000 0.235 97 R C 2.299 178.599 176.300 -0.000 0.000 1.131 97 R CA 1.344 57.446 56.100 0.002 0.000 0.960 97 R CB -0.246 30.060 30.300 0.010 0.000 0.856 97 R HN 0.141 nan 8.270 nan 0.000 0.436 98 A N 0.707 123.524 122.820 -0.005 0.000 1.898 98 A HA -0.195 4.135 4.320 0.017 0.000 0.216 98 A C 2.061 179.642 177.584 -0.005 0.000 1.181 98 A CA 1.486 53.522 52.037 -0.002 0.000 0.620 98 A CB -0.381 18.617 19.000 -0.003 0.000 0.819 98 A HN 0.147 nan 8.150 nan 0.000 0.442 99 R N 0.156 120.644 120.500 -0.020 0.000 2.081 99 R HA -0.131 4.219 4.340 0.017 0.000 0.235 99 R C 2.192 178.492 176.300 -0.000 0.000 1.131 99 R CA 2.190 58.283 56.100 -0.012 0.000 0.960 99 R CB -0.736 29.550 30.300 -0.024 0.000 0.856 99 R HN 0.675 nan 8.270 nan 0.000 0.436 100 Q N -0.216 119.583 119.800 -0.001 0.000 2.135 100 Q HA -0.143 4.207 4.340 0.017 0.000 0.204 100 Q C 1.678 177.682 176.000 0.006 0.000 0.981 100 Q CA 1.517 57.322 55.803 0.003 0.000 0.856 100 Q CB -0.196 28.544 28.738 0.003 0.000 0.902 100 Q HN 0.386 nan 8.270 nan 0.000 0.425 101 N N 0.631 119.335 118.700 0.007 0.000 2.084 101 N HA -0.164 4.586 4.740 0.017 0.000 0.190 101 N C 1.598 177.116 175.510 0.012 0.000 1.030 101 N CA 1.038 54.094 53.050 0.009 0.000 0.849 101 N CB -0.293 38.200 38.487 0.011 0.000 1.012 101 N HN 0.196 nan 8.380 nan 0.000 0.423 102 R N 0.848 121.356 120.500 0.014 0.000 2.083 102 R HA -0.061 4.289 4.340 0.017 0.000 0.237 102 R C 1.280 177.589 176.300 0.016 0.000 1.137 102 R CA 1.362 57.473 56.100 0.018 0.000 0.951 102 R CB -0.118 30.195 30.300 0.022 0.000 0.851 102 R HN 0.203 nan 8.270 nan 0.000 0.434 103 N N 0.312 119.020 118.700 0.013 0.000 2.272 103 N HA -0.133 4.617 4.740 0.017 0.000 0.185 103 N C 1.143 176.659 175.510 0.011 0.000 1.014 103 N CA 1.402 54.459 53.050 0.012 0.000 0.870 103 N CB -0.158 38.335 38.487 0.010 0.000 0.975 103 N HN 0.304 nan 8.380 nan 0.000 0.433 104 A N -0.636 122.190 122.820 0.010 0.000 2.275 104 A HA 0.464 4.794 4.320 0.017 0.000 0.212 104 A C 1.349 178.938 177.584 0.010 0.000 1.201 104 A CA 0.615 52.657 52.037 0.009 0.000 0.843 104 A CB -0.227 18.777 19.000 0.007 0.000 0.873 104 A HN 0.277 nan 8.150 nan 0.000 0.492 105 G N -0.780 108.028 108.800 0.012 0.000 2.132 105 G HA2 -0.205 3.765 3.960 0.017 0.000 0.228 105 G HA3 -0.205 3.765 3.960 0.017 0.000 0.228 105 G C 0.054 174.963 174.900 0.014 0.000 1.000 105 G CA 0.113 45.221 45.100 0.013 0.000 0.693 105 G HN 0.574 nan 8.290 nan 0.000 0.515 106 R N 0.019 120.527 120.500 0.014 0.000 2.599 106 R HA 0.544 4.894 4.340 0.017 0.000 0.295 106 R C 0.505 176.816 176.300 0.019 0.000 0.963 106 R CA -0.926 55.182 56.100 0.014 0.000 0.883 106 R CB 1.294 31.600 30.300 0.010 0.000 1.171 106 R HN 0.243 nan 8.270 nan 0.000 0.450 107 R N 1.017 121.530 120.500 0.022 0.000 2.531 107 R HA 0.315 4.665 4.340 0.017 0.000 0.273 107 R C -0.373 175.943 176.300 0.027 0.000 1.070 107 R CA -0.220 55.897 56.100 0.029 0.000 1.112 107 R CB 1.124 31.445 30.300 0.036 0.000 1.049 107 R HN 0.427 nan 8.270 nan 0.000 0.508 108 T N 2.382 116.956 114.554 0.033 0.000 2.881 108 T HA 0.410 4.770 4.350 0.017 0.000 0.290 108 T C -0.160 174.563 174.700 0.039 0.000 1.000 108 T CA -0.567 61.551 62.100 0.030 0.000 0.978 108 T CB 1.259 70.143 68.868 0.027 0.000 0.997 108 T HN 0.341 nan 8.240 nan 0.000 0.443 109 I N 3.423 124.013 120.570 0.033 0.000 2.312 109 I HA 0.352 4.532 4.170 0.017 0.000 0.290 109 I C -0.535 175.598 176.117 0.027 0.000 1.008 109 I CA -0.795 60.526 61.300 0.035 0.000 1.226 109 I CB 1.294 39.314 38.000 0.034 0.000 1.371 109 I HN 0.376 nan 8.210 nan 0.000 0.468 110 L N 8.357 129.584 121.223 0.006 0.000 2.260 110 L HA 0.402 4.752 4.340 0.017 0.000 0.289 110 L C -1.008 175.770 176.870 -0.153 0.000 1.057 110 L CA 0.116 54.931 54.840 -0.042 0.000 0.811 110 L CB 0.420 42.450 42.059 -0.048 0.000 1.184 110 L HN 0.390 nan 8.230 nan 0.000 0.429 111 F N 6.127 125.943 119.950 -0.224 0.000 2.404 111 F HA 0.600 5.137 4.527 0.017 0.000 0.354 111 F C -0.732 174.921 175.800 -0.246 0.000 1.122 111 F CA -0.611 57.236 58.000 -0.254 0.000 1.080 111 F CB 1.168 40.086 39.000 -0.137 0.000 1.131 111 F HN 0.186 nan 8.300 nan 0.000 0.471 112 V N 5.491 124.848 119.914 -0.929 0.000 2.304 112 V HA 0.183 4.313 4.120 0.017 0.000 0.278 112 V C -0.556 175.150 176.094 -0.648 0.000 1.018 112 V CA -0.847 61.096 62.300 -0.595 0.000 0.814 112 V CB 0.851 32.450 31.823 -0.374 0.000 1.021 112 V HN 0.626 nan 8.190 nan 0.000 0.440 113 D N 3.925 124.040 120.400 -0.475 0.000 2.390 113 D HA 0.217 4.867 4.640 0.017 0.000 0.249 113 D C 0.682 176.854 176.300 -0.212 0.000 1.144 113 D CA 0.477 54.298 54.000 -0.298 0.000 0.880 113 D CB 0.490 41.261 40.800 -0.047 0.000 1.182 113 D HN 0.721 nan 8.370 nan 0.000 0.451 114 E N 1.615 121.721 120.200 -0.157 0.000 2.287 114 E HA -0.168 4.192 4.350 0.017 0.000 0.229 114 E C 1.177 177.516 176.600 -0.434 0.000 1.194 114 E CA 0.182 56.449 56.400 -0.223 0.000 0.704 114 E CB -1.668 27.879 29.700 -0.255 0.000 1.216 114 E HN 0.347 nan 8.360 nan 0.000 0.381 115 V N -0.233 119.555 119.914 -0.209 0.000 2.469 115 V HA -0.344 3.786 4.120 0.017 0.000 0.251 115 V C 2.594 178.572 176.094 -0.192 0.000 1.064 115 V CA 2.321 64.540 62.300 -0.134 0.000 1.066 115 V CB -1.128 30.767 31.823 0.120 0.000 0.667 115 V HN 0.644 nan 8.190 nan 0.000 0.461 116 H N 3.386 122.409 119.070 -0.078 0.000 2.431 116 H HA -0.228 4.338 4.556 0.017 0.000 0.297 116 H C 1.544 176.836 175.328 -0.061 0.000 1.115 116 H CA 1.637 57.657 56.048 -0.046 0.000 1.277 116 H CB -0.620 29.114 29.762 -0.046 0.000 1.372 116 H HN 0.623 nan 8.280 nan 0.000 0.516 117 R N 0.559 120.796 120.500 -0.438 0.000 3.701 117 R HA 0.420 4.770 4.340 0.017 0.000 0.210 117 R C -1.219 174.865 176.300 -0.360 0.000 1.598 117 R CA -0.117 55.794 56.100 -0.314 0.000 1.427 117 R CB -0.439 29.655 30.300 -0.343 0.000 1.339 117 R HN 0.184 nan 8.270 nan 0.000 0.720 126 F N 0.434 120.264 119.950 -0.202 0.000 2.773 126 F HA 0.149 4.686 4.527 0.017 0.000 0.304 126 F C 1.791 177.481 175.800 -0.183 0.000 1.129 126 F CA 0.667 58.590 58.000 -0.129 0.000 1.378 126 F CB -0.197 38.747 39.000 -0.093 0.000 1.095 126 F HN 0.495 nan 8.300 nan 0.000 0.565 127 L N 1.152 122.321 121.223 -0.091 0.000 2.021 127 L HA -0.219 4.131 4.340 0.017 0.000 0.215 127 L C -0.091 176.694 176.870 -0.142 0.000 1.074 127 L CA 1.516 56.286 54.840 -0.116 0.000 0.760 127 L CB -2.204 39.783 42.059 -0.120 0.000 0.889 127 L HN 0.063 nan 8.230 nan 0.000 0.433 128 P HA -0.154 nan 4.420 nan 0.000 0.223 128 P C 1.090 178.265 177.300 -0.208 0.000 1.151 128 P CA 1.543 64.482 63.100 -0.269 0.000 0.787 128 P CB -0.221 31.263 31.700 -0.359 0.000 0.788 129 H N -0.958 118.133 119.070 0.035 0.000 2.529 129 H HA 0.151 4.717 4.556 0.017 0.000 0.277 129 H C 2.147 177.505 175.328 0.049 0.000 0.999 129 H CA 0.404 56.484 56.048 0.053 0.000 1.256 129 H CB -0.515 29.303 29.762 0.093 0.000 1.402 129 H HN 0.211 nan 8.280 nan 0.000 0.566 130 I N 0.894 121.526 120.570 0.103 0.000 2.233 130 I HA -0.189 3.991 4.170 0.017 0.000 0.243 130 I C 2.240 178.374 176.117 0.029 0.000 1.093 130 I CA 1.037 62.374 61.300 0.061 0.000 1.380 130 I CB 0.071 38.078 38.000 0.012 0.000 1.067 130 I HN 0.044 nan 8.210 nan 0.000 0.413 131 E N 1.152 121.354 120.200 0.003 0.000 2.033 131 E HA -0.254 4.106 4.350 0.017 0.000 0.199 131 E C 1.448 178.056 176.600 0.014 0.000 1.011 131 E CA 1.715 58.113 56.400 -0.004 0.000 0.815 131 E CB -0.388 29.301 29.700 -0.018 0.000 0.755 131 E HN 0.547 nan 8.360 nan 0.000 0.451 132 D N -0.332 120.086 120.400 0.030 0.000 2.390 132 D HA 0.011 4.661 4.640 0.017 0.000 0.235 132 D C 0.703 177.030 176.300 0.046 0.000 1.040 132 D CA 0.818 54.842 54.000 0.039 0.000 0.923 132 D CB -0.804 40.028 40.800 0.054 0.000 0.886 132 D HN 0.237 nan 8.370 nan 0.000 0.532 133 G N 0.908 109.736 108.800 0.047 0.000 2.393 133 G HA2 -0.334 3.636 3.960 0.017 0.000 0.299 133 G HA3 -0.334 3.636 3.960 0.017 0.000 0.299 133 G C 0.800 175.736 174.900 0.059 0.000 0.990 133 G CA 1.010 46.140 45.100 0.049 0.000 1.118 133 G HN 0.533 nan 8.290 nan 0.000 0.513 134 T N -1.899 112.703 114.554 0.080 0.000 3.015 134 T HA 0.490 4.850 4.350 0.017 0.000 0.250 134 T C 0.794 175.538 174.700 0.073 0.000 1.057 134 T CA 1.024 63.167 62.100 0.071 0.000 1.066 134 T CB 0.086 69.000 68.868 0.077 0.000 0.959 134 T HN 0.560 nan 8.240 nan 0.000 0.488 135 I N 1.822 122.453 120.570 0.103 0.000 2.582 135 I HA 0.466 4.646 4.170 0.017 0.000 0.292 135 I C -0.414 175.774 176.117 0.118 0.000 1.066 135 I CA -0.427 60.940 61.300 0.111 0.000 1.053 135 I CB 2.400 40.491 38.000 0.152 0.000 1.241 135 I HN 0.136 nan 8.210 nan 0.000 0.421 136 T N 5.103 119.721 114.554 0.106 0.000 2.824 136 T HA 0.545 4.905 4.350 0.017 0.000 0.280 136 T C -0.898 173.896 174.700 0.156 0.000 0.995 136 T CA -0.356 61.817 62.100 0.121 0.000 1.009 136 T CB 0.598 69.520 68.868 0.089 0.000 0.955 136 T HN 0.309 nan 8.240 nan 0.000 0.452 137 F N 4.954 124.917 119.950 0.021 0.000 2.427 137 F HA 0.707 5.244 4.527 0.017 0.000 0.346 137 F C -0.874 174.946 175.800 0.034 0.000 1.120 137 F CA -1.370 56.630 58.000 -0.001 0.000 1.033 137 F CB 0.931 39.919 39.000 -0.020 0.000 1.126 137 F HN 0.555 nan 8.300 nan 0.000 0.462 138 I N 6.133 126.349 120.570 -0.590 0.000 2.448 138 I HA 0.366 4.546 4.170 0.017 0.000 0.281 138 I C 0.164 175.837 176.117 -0.739 0.000 1.027 138 I CA -0.668 60.412 61.300 -0.366 0.000 1.111 138 I CB 1.472 39.472 38.000 0.000 0.000 1.236 138 I HN 0.740 nan 8.210 nan 0.000 0.452 139 G N 4.363 112.843 108.800 -0.533 0.000 2.389 139 G HA2 0.745 4.715 3.960 0.017 0.000 0.317 139 G HA3 0.745 4.715 3.960 0.017 0.000 0.317 139 G C -0.801 173.958 174.900 -0.235 0.000 1.137 139 G CA -0.395 44.454 45.100 -0.417 0.000 0.870 139 G HN 0.680 nan 8.290 nan 0.000 0.496 140 A N 0.964 123.588 122.820 -0.326 0.000 2.343 140 A HA 0.862 5.192 4.320 0.017 0.000 0.316 140 A C -0.249 177.352 177.584 0.029 0.000 1.104 140 A CA -0.626 51.346 52.037 -0.109 0.000 0.768 140 A CB 2.125 21.039 19.000 -0.143 0.000 1.213 140 A HN 0.957 nan 8.150 nan 0.000 0.456 141 T N 0.157 114.807 114.554 0.160 0.000 2.982 141 T HA 0.458 4.818 4.350 0.017 0.000 0.321 141 T C 0.674 175.552 174.700 0.297 0.000 1.229 141 T CA 0.388 62.625 62.100 0.228 0.000 1.044 141 T CB 1.236 70.226 68.868 0.204 0.000 1.184 141 T HN 1.161 nan 8.240 nan 0.000 0.477 142 T N 0.593 115.261 114.554 0.191 0.000 3.144 142 T HA 0.384 4.744 4.350 0.017 0.000 0.249 142 T C 0.262 175.071 174.700 0.182 0.000 1.089 142 T CA -0.001 62.214 62.100 0.191 0.000 0.989 142 T CB -0.035 68.876 68.868 0.070 0.000 0.992 142 T HN 0.554 nan 8.240 nan 0.000 0.540 143 E N 1.333 121.511 120.200 -0.037 0.000 2.288 143 E HA 0.293 4.653 4.350 0.017 0.000 0.268 143 E C -0.990 175.056 176.600 -0.923 0.000 0.885 143 E CA -0.912 55.281 56.400 -0.344 0.000 0.767 143 E CB 1.664 31.067 29.700 -0.495 0.000 1.220 143 E HN 0.303 nan 8.360 nan 0.000 0.427 144 N N 2.580 120.512 118.700 -1.280 0.000 2.294 144 N HA -0.081 4.669 4.740 0.017 0.000 0.263 144 N C -1.787 173.168 175.510 -0.925 0.000 1.281 144 N CA -0.806 51.195 53.050 -1.749 0.000 0.846 144 N CB 0.697 38.305 38.487 -1.465 0.000 1.061 144 N HN 0.171 nan 8.380 nan 0.000 0.478 145 P HA -0.199 nan 4.420 nan 0.000 0.211 145 P C 1.149 178.397 177.300 -0.086 0.000 1.179 145 P CA 1.486 64.428 63.100 -0.264 0.000 0.910 145 P CB -0.036 31.564 31.700 -0.167 0.000 0.785 146 S N -1.850 113.816 115.700 -0.057 0.000 2.461 146 S HA -0.222 4.258 4.470 0.017 0.000 0.246 146 S C 1.835 176.510 174.600 0.124 0.000 1.007 146 S CA 1.090 59.316 58.200 0.043 0.000 0.976 146 S CB -1.917 61.309 63.200 0.043 0.000 0.763 146 S HN 0.071 nan 8.310 nan 0.000 0.508 147 F N 2.168 122.032 119.950 -0.143 0.000 2.039 147 F HA -0.037 4.500 4.527 0.017 0.000 0.294 147 F C 1.853 177.620 175.800 -0.055 0.000 1.130 147 F CA 1.104 59.042 58.000 -0.103 0.000 1.189 147 F CB 0.034 38.954 39.000 -0.133 0.000 0.983 147 F HN 0.302 nan 8.300 nan 0.000 0.471 148 E N 0.144 120.443 120.200 0.164 0.000 2.995 148 E HA 0.301 4.661 4.350 0.017 0.000 0.203 148 E C -1.390 175.268 176.600 0.097 0.000 0.980 148 E CA -0.081 56.386 56.400 0.111 0.000 1.172 148 E CB 0.502 30.282 29.700 0.134 0.000 1.088 148 E HN 0.151 nan 8.360 nan 0.000 0.463 149 L N -1.329 119.941 121.223 0.079 0.000 2.565 149 L HA 0.520 4.870 4.340 0.017 0.000 0.261 149 L C -0.628 176.271 176.870 0.048 0.000 0.932 149 L CA -1.341 53.547 54.840 0.079 0.000 0.878 149 L CB 0.847 42.971 42.059 0.110 0.000 1.333 149 L HN -0.036 nan 8.230 nan 0.000 0.409 150 N N 0.711 119.431 118.700 0.034 0.000 2.399 150 N HA 0.073 4.823 4.740 0.017 0.000 0.250 150 N C 0.743 176.257 175.510 0.006 0.000 1.272 150 N CA 0.263 53.319 53.050 0.011 0.000 0.928 150 N CB 1.251 39.738 38.487 -0.000 0.000 1.158 150 N HN 0.892 nan 8.380 nan 0.000 0.463 151 S N -1.158 114.541 115.700 -0.002 0.000 2.603 151 S HA 0.124 4.604 4.470 0.017 0.000 0.220 151 S C 1.641 176.236 174.600 -0.007 0.000 0.967 151 S CA 0.147 58.346 58.200 -0.001 0.000 0.920 151 S CB -0.422 62.776 63.200 -0.003 0.000 0.773 151 S HN 0.739 nan 8.310 nan 0.000 0.529 152 A N 2.477 125.287 122.820 -0.016 0.000 1.845 152 A HA 0.116 4.446 4.320 0.017 0.000 0.215 152 A C 2.140 179.704 177.584 -0.033 0.000 1.195 152 A CA 1.353 53.374 52.037 -0.027 0.000 0.616 152 A CB -1.008 17.969 19.000 -0.039 0.000 0.832 152 A HN 0.531 nan 8.150 nan 0.000 0.443 153 L N -0.519 120.679 121.223 -0.040 0.000 1.989 153 L HA -0.175 4.175 4.340 0.017 0.000 0.211 153 L C 2.480 179.345 176.870 -0.009 0.000 1.071 153 L CA 1.571 56.376 54.840 -0.059 0.000 0.749 153 L CB -0.276 41.743 42.059 -0.067 0.000 0.890 153 L HN 0.431 nan 8.230 nan 0.000 0.431 154 L N -0.507 120.724 121.223 0.014 0.000 2.265 154 L HA -0.188 4.162 4.340 0.017 0.000 0.215 154 L C 2.501 179.394 176.870 0.038 0.000 1.117 154 L CA 1.309 56.170 54.840 0.035 0.000 0.782 154 L CB -0.419 41.656 42.059 0.026 0.000 0.914 154 L HN 0.427 nan 8.230 nan 0.000 0.441 155 S N -1.054 114.661 115.700 0.025 0.000 2.528 155 S HA 0.012 4.492 4.470 0.017 0.000 0.219 155 S C 1.746 176.376 174.600 0.049 0.000 0.985 155 S CA -0.057 58.161 58.200 0.031 0.000 0.914 155 S CB -0.043 63.166 63.200 0.014 0.000 0.776 155 S HN 0.451 nan 8.310 nan 0.000 0.526 156 R N 0.971 121.496 120.500 0.043 0.000 2.282 156 R HA 0.450 4.800 4.340 0.017 0.000 0.195 156 R C 0.242 176.605 176.300 0.106 0.000 0.909 156 R CA 0.562 56.685 56.100 0.038 0.000 1.039 156 R CB 0.363 30.652 30.300 -0.019 0.000 1.015 156 R HN 0.354 nan 8.270 nan 0.000 0.513 157 A N 1.998 124.906 122.820 0.147 0.000 2.360 157 A HA 0.353 4.683 4.320 0.017 0.000 0.309 157 A C -0.418 177.279 177.584 0.188 0.000 1.311 157 A CA -0.774 51.399 52.037 0.226 0.000 0.805 157 A CB 0.545 19.689 19.000 0.241 0.000 1.144 157 A HN -0.006 nan 8.150 nan 0.000 0.486 158 R N 1.050 121.669 120.500 0.197 0.000 2.500 158 R HA 0.035 4.385 4.340 0.017 0.000 0.281 158 R C -0.121 176.148 176.300 -0.052 0.000 0.953 158 R CA 0.387 56.478 56.100 -0.014 0.000 1.108 158 R CB 0.177 30.405 30.300 -0.120 0.000 0.901 158 R HN 0.444 nan 8.270 nan 0.000 0.410 159 V N 5.633 125.459 119.914 -0.147 0.000 2.567 159 V HA 0.255 4.385 4.120 0.017 0.000 0.289 159 V C -0.422 175.510 176.094 -0.269 0.000 1.049 159 V CA -0.243 62.026 62.300 -0.050 0.000 0.969 159 V CB 0.916 32.770 31.823 0.052 0.000 0.995 159 V HN 0.514 nan 8.190 nan 0.000 0.471 160 Y N 3.873 124.269 120.300 0.160 0.000 2.425 160 Y HA 0.623 5.183 4.550 0.017 0.000 0.344 160 Y C 0.060 176.059 175.900 0.165 0.000 0.969 160 Y CA -1.054 57.122 58.100 0.126 0.000 1.052 160 Y CB 1.788 40.283 38.460 0.058 0.000 1.215 160 Y HN 0.543 nan 8.280 nan 0.000 0.451 161 L N 2.962 124.354 121.223 0.282 0.000 2.265 161 L HA 0.641 4.991 4.340 0.017 0.000 0.288 161 L C -1.013 175.959 176.870 0.170 0.000 1.058 161 L CA -0.432 54.489 54.840 0.134 0.000 0.809 161 L CB 0.594 42.718 42.059 0.109 0.000 1.179 161 L HN 0.434 nan 8.230 nan 0.000 0.429 162 L N 3.802 125.026 121.223 0.002 0.000 2.346 162 L HA 0.578 4.928 4.340 0.017 0.000 0.276 162 L C -0.160 176.682 176.870 -0.047 0.000 1.006 162 L CA -0.623 54.256 54.840 0.065 0.000 0.817 162 L CB 2.331 44.429 42.059 0.065 0.000 1.272 162 L HN 0.737 nan 8.230 nan 0.000 0.421 163 K N 1.344 121.766 120.400 0.038 0.000 2.156 163 K HA 0.384 4.714 4.320 0.017 0.000 0.254 163 K C -0.238 176.340 176.600 -0.036 0.000 0.950 163 K CA -0.636 55.611 56.287 -0.067 0.000 0.849 163 K CB 2.069 34.492 32.500 -0.127 0.000 1.100 163 K HN 0.487 nan 8.250 nan 0.000 0.434 164 S N 1.930 117.590 115.700 -0.066 0.000 2.561 164 S HA -0.040 4.440 4.470 0.017 0.000 0.294 164 S C 0.367 174.948 174.600 -0.033 0.000 1.294 164 S CA -0.123 58.049 58.200 -0.047 0.000 1.055 164 S CB 0.065 63.233 63.200 -0.054 0.000 0.819 164 S HN 0.295 nan 8.310 nan 0.000 0.503 165 L N 3.152 124.358 121.223 -0.028 0.000 2.397 165 L HA 0.226 4.576 4.340 0.017 0.000 0.271 165 L C 1.026 177.879 176.870 -0.028 0.000 1.148 165 L CA -0.607 54.218 54.840 -0.026 0.000 0.825 165 L CB 0.563 42.598 42.059 -0.039 0.000 1.117 165 L HN 0.727 nan 8.230 nan 0.000 0.456 166 S N -0.249 115.436 115.700 -0.024 0.000 2.579 166 S HA 0.033 4.513 4.470 0.017 0.000 0.275 166 S C 1.388 175.974 174.600 -0.024 0.000 1.345 166 S CA -0.177 58.009 58.200 -0.023 0.000 1.031 166 S CB 1.145 64.334 63.200 -0.018 0.000 0.892 166 S HN 0.814 nan 8.310 nan 0.000 0.529 167 T N 0.437 114.978 114.554 -0.022 0.000 2.653 167 T HA -0.317 4.043 4.350 0.017 0.000 0.267 167 T C 1.340 176.027 174.700 -0.021 0.000 1.037 167 T CA 2.072 64.159 62.100 -0.021 0.000 1.159 167 T CB -1.123 67.734 68.868 -0.018 0.000 0.859 167 T HN 0.787 nan 8.240 nan 0.000 0.449 168 E N 1.144 121.332 120.200 -0.019 0.000 2.085 168 E HA -0.144 4.216 4.350 0.017 0.000 0.194 168 E C 2.309 178.895 176.600 -0.024 0.000 0.994 168 E CA 1.417 57.806 56.400 -0.018 0.000 0.801 168 E CB -0.194 29.497 29.700 -0.014 0.000 0.743 168 E HN 0.537 nan 8.360 nan 0.000 0.453 169 D N 0.409 120.793 120.400 -0.026 0.000 2.097 169 D HA -0.144 4.506 4.640 0.017 0.000 0.195 169 D C 1.928 178.199 176.300 -0.048 0.000 0.989 169 D CA 0.842 54.820 54.000 -0.037 0.000 0.827 169 D CB -0.096 40.683 40.800 -0.036 0.000 0.966 169 D HN 0.135 nan 8.370 nan 0.000 0.456 170 I N 1.339 121.883 120.570 -0.042 0.000 2.361 170 I HA -0.174 4.006 4.170 0.017 0.000 0.251 170 I C 2.132 178.225 176.117 -0.040 0.000 1.133 170 I CA 0.996 62.269 61.300 -0.045 0.000 1.413 170 I CB -0.817 37.161 38.000 -0.037 0.000 1.073 170 I HN 0.107 nan 8.210 nan 0.000 0.424 171 E N 0.608 120.789 120.200 -0.032 0.000 2.077 171 E HA -0.247 4.113 4.350 0.017 0.000 0.193 171 E C 2.163 178.745 176.600 -0.031 0.000 0.989 171 E CA 1.050 57.433 56.400 -0.027 0.000 0.800 171 E CB -0.128 29.560 29.700 -0.021 0.000 0.746 171 E HN 0.576 nan 8.360 nan 0.000 0.452 172 Q N 0.292 120.071 119.800 -0.036 0.000 2.124 172 Q HA -0.146 4.204 4.340 0.017 0.000 0.202 172 Q C 2.371 178.338 176.000 -0.055 0.000 0.977 172 Q CA 1.228 57.006 55.803 -0.041 0.000 0.850 172 Q CB 0.012 28.726 28.738 -0.040 0.000 0.901 172 Q HN 0.161 nan 8.270 nan 0.000 0.429 173 V N 1.002 120.876 119.914 -0.067 0.000 2.358 173 V HA -0.252 3.878 4.120 0.017 0.000 0.246 173 V C 2.148 178.197 176.094 -0.075 0.000 1.047 173 V CA 1.472 63.721 62.300 -0.085 0.000 1.035 173 V CB -0.452 31.313 31.823 -0.097 0.000 0.658 173 V HN 0.317 nan 8.190 nan 0.000 0.452 174 L N -0.493 120.696 121.223 -0.057 0.000 2.027 174 L HA -0.153 4.197 4.340 0.017 0.000 0.206 174 L C 2.628 179.475 176.870 -0.039 0.000 1.074 174 L CA 1.973 56.785 54.840 -0.046 0.000 0.745 174 L CB -1.029 41.014 42.059 -0.027 0.000 0.898 174 L HN 0.292 nan 8.230 nan 0.000 0.433 175 T N -1.161 113.374 114.554 -0.033 0.000 2.821 175 T HA -0.255 4.105 4.350 0.017 0.000 0.267 175 T C 1.834 176.515 174.700 -0.033 0.000 1.046 175 T CA 1.372 63.458 62.100 -0.024 0.000 1.139 175 T CB -0.129 68.727 68.868 -0.020 0.000 0.871 175 T HN 0.358 nan 8.240 nan 0.000 0.454 176 Q N 0.712 120.483 119.800 -0.047 0.000 2.050 176 Q HA -0.104 4.246 4.340 0.017 0.000 0.202 176 Q C 2.492 178.450 176.000 -0.069 0.000 0.980 176 Q CA 1.557 57.327 55.803 -0.054 0.000 0.840 176 Q CB -0.307 28.392 28.738 -0.064 0.000 0.898 176 Q HN 0.526 nan 8.270 nan 0.000 0.424 177 A N 0.578 123.342 122.820 -0.094 0.000 1.933 177 A HA -0.164 4.166 4.320 0.017 0.000 0.218 177 A C 2.014 179.532 177.584 -0.110 0.000 1.175 177 A CA 1.436 53.386 52.037 -0.145 0.000 0.628 177 A CB -0.407 18.472 19.000 -0.201 0.000 0.814 177 A HN 0.425 nan 8.150 nan 0.000 0.444 178 M N -0.489 119.088 119.600 -0.039 0.000 2.229 178 M HA -0.050 4.440 4.480 0.017 0.000 0.264 178 M C 1.424 177.740 176.300 0.027 0.000 1.063 178 M CA 1.217 56.535 55.300 0.030 0.000 1.114 178 M CB -1.124 31.500 32.600 0.039 0.000 1.387 178 M HN 0.503 nan 8.290 nan 0.000 0.420 179 E N -0.567 119.631 120.200 -0.004 0.000 2.474 179 E HA -0.006 4.354 4.350 0.017 0.000 0.195 179 E C -0.125 176.470 176.600 -0.008 0.000 1.039 179 E CA -0.178 56.221 56.400 -0.002 0.000 0.881 179 E CB 0.466 30.161 29.700 -0.008 0.000 0.970 179 E HN 0.226 nan 8.360 nan 0.000 0.486 180 D N 1.210 121.597 120.400 -0.021 0.000 2.313 180 D HA 0.065 4.715 4.640 0.017 0.000 0.239 180 D C 0.719 177.013 176.300 -0.011 0.000 1.142 180 D CA -0.005 53.979 54.000 -0.026 0.000 0.847 180 D CB 0.956 41.726 40.800 -0.050 0.000 1.082 180 D HN -0.136 nan 8.370 nan 0.000 0.480 181 K N 1.516 121.913 120.400 -0.004 0.000 2.211 181 K HA -0.055 4.275 4.320 0.017 0.000 0.203 181 K C 1.258 177.861 176.600 0.006 0.000 1.050 181 K CA 1.013 57.304 56.287 0.006 0.000 0.945 181 K CB 0.358 32.860 32.500 0.002 0.000 0.732 181 K HN 0.393 nan 8.250 nan 0.000 0.451 182 T N 0.328 114.878 114.554 -0.007 0.000 3.053 182 T HA 0.060 4.420 4.350 0.017 0.000 0.236 182 T C 1.668 176.360 174.700 -0.013 0.000 0.996 182 T CA 0.486 62.581 62.100 -0.009 0.000 1.185 182 T CB 0.145 69.004 68.868 -0.016 0.000 0.892 182 T HN 0.182 nan 8.240 nan 0.000 0.432 183 R N 0.794 121.275 120.500 -0.031 0.000 2.308 183 R HA 0.403 4.753 4.340 0.017 0.000 0.202 183 R C 1.321 177.568 176.300 -0.088 0.000 0.898 183 R CA 0.039 56.109 56.100 -0.050 0.000 1.046 183 R CB 0.459 30.724 30.300 -0.059 0.000 1.026 183 R HN 0.297 nan 8.270 nan 0.000 0.512 184 G N -0.446 108.301 108.800 -0.087 0.000 3.039 184 G HA2 0.166 4.136 3.960 0.017 0.000 0.159 184 G HA3 0.166 4.136 3.960 0.017 0.000 0.159 184 G C -0.583 174.300 174.900 -0.029 0.000 1.284 184 G CA -0.408 44.585 45.100 -0.177 0.000 0.996 184 G HN 0.056 nan 8.290 nan 0.000 0.592 185 Y N 0.719 121.003 120.300 -0.026 0.000 2.584 185 Y HA 0.354 4.915 4.550 0.017 0.000 0.254 185 Y C 1.722 177.607 175.900 -0.024 0.000 1.177 185 Y CA -1.088 56.996 58.100 -0.026 0.000 1.216 185 Y CB -0.058 38.386 38.460 -0.027 0.000 1.172 185 Y HN 0.435 nan 8.280 nan 0.000 0.529 186 G N 0.106 108.972 108.800 0.110 0.000 2.353 186 G HA2 0.306 4.276 3.960 0.017 0.000 0.239 186 G HA3 0.306 4.276 3.960 0.017 0.000 0.239 186 G C 1.024 175.951 174.900 0.045 0.000 1.295 186 G CA 0.217 45.350 45.100 0.056 0.000 0.884 186 G HN 0.599 nan 8.290 nan 0.000 0.537 187 G N 1.301 110.117 108.800 0.027 0.000 2.412 187 G HA2 -0.260 3.710 3.960 0.017 0.000 0.297 187 G HA3 -0.260 3.710 3.960 0.017 0.000 0.297 187 G C 0.678 175.585 174.900 0.011 0.000 0.965 187 G CA 0.635 45.742 45.100 0.013 0.000 1.134 187 G HN 0.763 nan 8.290 nan 0.000 0.511 188 Q N -0.320 119.486 119.800 0.011 0.000 2.171 188 Q HA 0.115 4.465 4.340 0.017 0.000 0.218 188 Q C 0.335 176.303 176.000 -0.054 0.000 0.822 188 Q CA 0.121 55.910 55.803 -0.023 0.000 0.987 188 Q CB 0.673 29.392 28.738 -0.032 0.000 1.144 188 Q HN 0.712 nan 8.270 nan 0.000 0.494 189 D N 0.689 121.067 120.400 -0.036 0.000 2.809 189 D HA -0.165 4.485 4.640 0.017 0.000 0.234 189 D C -0.453 175.811 176.300 -0.060 0.000 1.111 189 D CA 0.775 54.749 54.000 -0.043 0.000 0.726 189 D CB -1.530 39.243 40.800 -0.045 0.000 1.089 189 D HN 0.353 nan 8.370 nan 0.000 0.436 190 I N 0.319 120.856 120.570 -0.055 0.000 2.436 190 I HA 0.338 4.518 4.170 0.017 0.000 0.289 190 I C 0.282 176.386 176.117 -0.022 0.000 1.010 190 I CA -1.047 60.213 61.300 -0.068 0.000 1.098 190 I CB 2.342 40.263 38.000 -0.132 0.000 1.266 190 I HN -0.282 nan 8.210 nan 0.000 0.434 191 V N 6.705 126.606 119.914 -0.022 0.000 2.417 191 V HA 0.341 4.471 4.120 0.017 0.000 0.291 191 V C -0.403 175.691 176.094 -0.000 0.000 1.024 191 V CA -0.641 61.655 62.300 -0.007 0.000 0.861 191 V CB 1.985 33.801 31.823 -0.011 0.000 0.985 191 V HN 0.426 nan 8.190 nan 0.000 0.436 192 L N 8.949 130.178 121.223 0.011 0.000 2.297 192 L HA 0.632 4.982 4.340 0.017 0.000 0.277 192 L C -2.349 174.524 176.870 0.005 0.000 1.040 192 L CA -1.630 53.217 54.840 0.013 0.000 0.867 192 L CB 1.055 43.130 42.059 0.026 0.000 1.244 192 L HN 0.408 nan 8.230 nan 0.000 0.433 193 P HA 0.129 nan 4.420 nan 0.000 0.267 193 P C -0.047 177.252 177.300 -0.002 0.000 1.200 193 P CA -0.073 63.025 63.100 -0.002 0.000 0.772 193 P CB 0.699 32.397 31.700 -0.004 0.000 0.855 194 D N 1.492 121.890 120.400 -0.003 0.000 2.221 194 D HA -0.175 4.475 4.640 0.017 0.000 0.204 194 D C 1.695 177.992 176.300 -0.005 0.000 0.982 194 D CA 1.125 55.123 54.000 -0.004 0.000 0.857 194 D CB -0.073 40.724 40.800 -0.005 0.000 0.934 194 D HN 0.578 nan 8.370 nan 0.000 0.475 195 E N 0.442 120.639 120.200 -0.005 0.000 2.047 195 E HA -0.173 4.187 4.350 0.017 0.000 0.191 195 E C 2.001 178.598 176.600 -0.005 0.000 0.987 195 E CA 1.526 57.923 56.400 -0.005 0.000 0.799 195 E CB -1.016 28.681 29.700 -0.005 0.000 0.752 195 E HN 0.281 nan 8.360 nan 0.000 0.449 196 T N 0.171 114.723 114.554 -0.004 0.000 2.951 196 T HA -0.099 4.261 4.350 0.017 0.000 0.268 196 T C 2.088 176.786 174.700 -0.002 0.000 1.073 196 T CA 1.229 63.327 62.100 -0.003 0.000 1.134 196 T CB -0.184 68.683 68.868 -0.002 0.000 0.884 196 T HN 0.261 nan 8.240 nan 0.000 0.479 197 R N 0.174 120.673 120.500 -0.002 0.000 2.083 197 R HA -0.093 4.257 4.340 0.017 0.000 0.237 197 R C 2.597 178.893 176.300 -0.008 0.000 1.137 197 R CA 1.665 57.763 56.100 -0.004 0.000 0.951 197 R CB -0.342 29.955 30.300 -0.005 0.000 0.851 197 R HN 0.236 nan 8.270 nan 0.000 0.434 198 R N 0.659 121.154 120.500 -0.008 0.000 2.083 198 R HA -0.029 4.321 4.340 0.017 0.000 0.237 198 R C 2.029 178.324 176.300 -0.009 0.000 1.137 198 R CA 2.127 58.221 56.100 -0.009 0.000 0.951 198 R CB -0.993 29.302 30.300 -0.008 0.000 0.851 198 R HN 0.392 nan 8.270 nan 0.000 0.434 199 A N 0.156 122.972 122.820 -0.007 0.000 1.933 199 A HA -0.061 4.269 4.320 0.017 0.000 0.218 199 A C 2.355 179.934 177.584 -0.008 0.000 1.175 199 A CA 1.531 53.564 52.037 -0.007 0.000 0.628 199 A CB -0.552 18.445 19.000 -0.006 0.000 0.814 199 A HN 0.378 nan 8.150 nan 0.000 0.444 200 I N -0.283 120.283 120.570 -0.007 0.000 2.179 200 I HA -0.282 3.898 4.170 0.017 0.000 0.242 200 I C 3.005 179.115 176.117 -0.012 0.000 1.088 200 I CA 0.987 62.282 61.300 -0.008 0.000 1.357 200 I CB -0.390 37.606 38.000 -0.006 0.000 1.051 200 I HN 0.361 nan 8.210 nan 0.000 0.409 201 A N 0.480 123.292 122.820 -0.014 0.000 1.873 201 A HA -0.305 4.025 4.320 0.017 0.000 0.218 201 A C 2.178 179.753 177.584 -0.016 0.000 1.193 201 A CA 2.224 54.251 52.037 -0.017 0.000 0.629 201 A CB -0.723 18.266 19.000 -0.018 0.000 0.826 201 A HN 0.368 nan 8.150 nan 0.000 0.447 202 E N -0.755 119.437 120.200 -0.013 0.000 2.070 202 E HA -0.208 4.152 4.350 0.017 0.000 0.197 202 E C 1.880 178.473 176.600 -0.012 0.000 1.004 202 E CA 1.529 57.922 56.400 -0.012 0.000 0.805 202 E CB -0.313 29.381 29.700 -0.010 0.000 0.744 202 E HN 0.575 nan 8.360 nan 0.000 0.451 203 L N -0.409 120.807 121.223 -0.011 0.000 2.217 203 L HA -0.043 4.307 4.340 0.017 0.000 0.211 203 L C 2.013 178.876 176.870 -0.011 0.000 1.107 203 L CA 1.110 55.945 54.840 -0.009 0.000 0.783 203 L CB 0.028 42.082 42.059 -0.008 0.000 0.919 203 L HN 0.186 nan 8.230 nan 0.000 0.442 204 V N -2.831 117.075 119.914 -0.013 0.000 2.992 204 V HA 0.183 4.313 4.120 0.017 0.000 0.250 204 V C 1.160 177.245 176.094 -0.015 0.000 1.090 204 V CA 0.702 62.994 62.300 -0.014 0.000 1.101 204 V CB -1.060 30.753 31.823 -0.016 0.000 0.743 204 V HN 0.737 nan 8.190 nan 0.000 0.468 205 N N 0.739 119.428 118.700 -0.017 0.000 2.806 205 N HA -0.065 4.685 4.740 0.017 0.000 0.248 205 N C 0.865 176.361 175.510 -0.023 0.000 1.081 205 N CA 1.308 54.347 53.050 -0.019 0.000 0.680 205 N CB -1.438 37.039 38.487 -0.016 0.000 0.941 205 N HN 1.745 nan 8.380 nan 0.000 0.554 206 G N -0.456 108.329 108.800 -0.026 0.000 2.205 206 G HA2 -0.314 3.656 3.960 0.017 0.000 0.261 206 G HA3 -0.314 3.656 3.960 0.017 0.000 0.261 206 G C -0.312 174.571 174.900 -0.030 0.000 0.980 206 G CA 0.327 45.410 45.100 -0.030 0.000 0.632 206 G HN 0.828 nan 8.290 nan 0.000 0.533 207 D N 1.003 121.387 120.400 -0.026 0.000 2.352 207 D HA 0.646 5.296 4.640 0.017 0.000 0.245 207 D C 1.501 177.782 176.300 -0.032 0.000 1.224 207 D CA 0.531 54.517 54.000 -0.024 0.000 0.879 207 D CB 0.786 41.577 40.800 -0.015 0.000 1.057 207 D HN 0.408 nan 8.370 nan 0.000 0.491 208 A N 5.315 128.109 122.820 -0.044 0.000 1.902 208 A HA -0.183 4.147 4.320 0.017 0.000 0.217 208 A C 2.149 179.702 177.584 -0.052 0.000 1.181 208 A CA 1.416 53.417 52.037 -0.060 0.000 0.623 208 A CB -0.310 18.636 19.000 -0.091 0.000 0.818 208 A HN 0.669 nan 8.150 nan 0.000 0.443 209 R N -0.543 119.934 120.500 -0.039 0.000 2.073 209 R HA -0.132 4.218 4.340 0.017 0.000 0.234 209 R C 2.447 178.731 176.300 -0.028 0.000 1.134 209 R CA 1.601 57.681 56.100 -0.034 0.000 0.952 209 R CB -0.354 29.935 30.300 -0.019 0.000 0.850 209 R HN 0.509 nan 8.270 nan 0.000 0.433 210 R N 0.140 120.628 120.500 -0.020 0.000 2.103 210 R HA -0.171 4.179 4.340 0.017 0.000 0.242 210 R C 2.123 178.412 176.300 -0.019 0.000 1.142 210 R CA 1.643 57.733 56.100 -0.016 0.000 0.960 210 R CB -0.384 29.909 30.300 -0.012 0.000 0.858 210 R HN 0.371 nan 8.270 nan 0.000 0.439 211 A N 1.140 123.944 122.820 -0.026 0.000 1.873 211 A HA -0.194 4.136 4.320 0.017 0.000 0.218 211 A C 2.224 179.791 177.584 -0.028 0.000 1.193 211 A CA 1.594 53.614 52.037 -0.027 0.000 0.629 211 A CB -0.679 18.299 19.000 -0.037 0.000 0.826 211 A HN 0.354 nan 8.150 nan 0.000 0.447 212 L N -0.518 120.680 121.223 -0.042 0.000 2.056 212 L HA -0.193 4.157 4.340 0.017 0.000 0.207 212 L C 2.325 179.178 176.870 -0.029 0.000 1.078 212 L CA 1.243 56.051 54.840 -0.054 0.000 0.749 212 L CB -0.732 41.278 42.059 -0.081 0.000 0.901 212 L HN 0.352 nan 8.230 nan 0.000 0.433 213 N N -0.376 118.311 118.700 -0.020 0.000 2.149 213 N HA -0.151 4.599 4.740 0.017 0.000 0.188 213 N C 1.831 177.346 175.510 0.009 0.000 1.019 213 N CA 1.891 54.938 53.050 -0.004 0.000 0.857 213 N CB -0.608 37.875 38.487 -0.007 0.000 0.997 213 N HN 0.310 nan 8.380 nan 0.000 0.426 214 T N 1.926 116.483 114.554 0.004 0.000 2.777 214 T HA -0.005 4.355 4.350 0.017 0.000 0.266 214 T C 2.006 176.723 174.700 0.028 0.000 1.040 214 T CA 0.284 62.390 62.100 0.010 0.000 1.141 214 T CB -0.210 68.659 68.868 0.002 0.000 0.868 214 T HN 0.149 nan 8.240 nan 0.000 0.444 215 L N 0.854 122.098 121.223 0.036 0.000 2.012 215 L HA -0.172 4.178 4.340 0.017 0.000 0.210 215 L C 2.797 179.756 176.870 0.149 0.000 1.073 215 L CA 1.981 56.869 54.840 0.081 0.000 0.748 215 L CB -0.435 41.665 42.059 0.068 0.000 0.891 215 L HN 0.420 nan 8.230 nan 0.000 0.431 216 E N -0.241 120.042 120.200 0.138 0.000 2.051 216 E HA -0.269 4.091 4.350 0.017 0.000 0.192 216 E C 2.309 178.970 176.600 0.101 0.000 0.991 216 E CA 1.292 57.808 56.400 0.193 0.000 0.799 216 E CB -0.100 29.671 29.700 0.118 0.000 0.748 216 E HN 0.431 nan 8.360 nan 0.000 0.449 217 M N -0.047 119.585 119.600 0.053 0.000 2.080 217 M HA -0.222 4.268 4.480 0.017 0.000 0.260 217 M C 2.484 178.790 176.300 0.011 0.000 1.068 217 M CA 1.752 57.066 55.300 0.023 0.000 1.109 217 M CB -0.241 32.366 32.600 0.012 0.000 1.342 217 M HN 0.279 nan 8.290 nan 0.000 0.405 218 M N -0.492 119.118 119.600 0.017 0.000 2.117 218 M HA -0.172 4.318 4.480 0.017 0.000 0.262 218 M C 2.459 178.743 176.300 -0.028 0.000 1.065 218 M CA 1.726 57.025 55.300 -0.001 0.000 1.114 218 M CB -0.662 31.943 32.600 0.008 0.000 1.361 218 M HN 0.378 nan 8.290 nan 0.000 0.408 219 A N 0.716 123.517 122.820 -0.032 0.000 1.865 219 A HA -0.216 4.114 4.320 0.017 0.000 0.217 219 A C 1.705 179.214 177.584 -0.126 0.000 1.191 219 A CA 2.234 54.185 52.037 -0.144 0.000 0.623 219 A CB -0.877 17.939 19.000 -0.307 0.000 0.826 219 A HN 0.412 nan 8.150 nan 0.000 0.444 220 D N -1.149 119.210 120.400 -0.069 0.000 2.218 220 D HA -0.094 4.556 4.640 0.017 0.000 0.204 220 D C 1.760 178.029 176.300 -0.051 0.000 0.976 220 D CA 1.233 55.200 54.000 -0.056 0.000 0.853 220 D CB -0.171 40.617 40.800 -0.020 0.000 0.939 220 D HN 0.503 nan 8.370 nan 0.000 0.481 221 M N -0.231 119.342 119.600 -0.045 0.000 2.461 221 M HA 0.199 4.689 4.480 0.017 0.000 0.255 221 M C 0.448 176.722 176.300 -0.043 0.000 1.137 221 M CA -0.112 55.165 55.300 -0.039 0.000 1.086 221 M CB 0.783 33.365 32.600 -0.029 0.000 1.356 221 M HN -0.197 nan 8.290 nan 0.000 0.487 222 A N 1.708 124.497 122.820 -0.051 0.000 2.511 222 A HA 0.063 4.393 4.320 0.017 0.000 0.242 222 A C -0.038 177.516 177.584 -0.050 0.000 1.069 222 A CA 0.117 52.124 52.037 -0.049 0.000 0.763 222 A CB -0.054 18.911 19.000 -0.059 0.000 1.001 222 A HN 0.411 nan 8.150 nan 0.000 0.498 223 E N 0.877 121.053 120.200 -0.039 0.000 2.398 223 E HA 0.295 4.655 4.350 0.017 0.000 0.263 223 E C -0.691 175.885 176.600 -0.041 0.000 1.046 223 E CA -0.127 56.252 56.400 -0.036 0.000 0.908 223 E CB 0.731 30.416 29.700 -0.026 0.000 0.963 223 E HN 0.427 nan 8.360 nan 0.000 0.431 224 V N 4.448 124.338 119.914 -0.040 0.000 2.406 224 V HA 0.053 4.183 4.120 0.017 0.000 0.272 224 V C 0.064 176.139 176.094 -0.031 0.000 1.043 224 V CA -0.570 61.705 62.300 -0.042 0.000 0.915 224 V CB 1.100 32.895 31.823 -0.046 0.000 0.988 224 V HN 0.713 nan 8.190 nan 0.000 0.466 225 D N 2.723 123.105 120.400 -0.030 0.000 2.433 225 D HA 0.089 4.739 4.640 0.017 0.000 0.255 225 D C 0.744 177.032 176.300 -0.020 0.000 1.226 225 D CA -0.627 53.360 54.000 -0.022 0.000 1.015 225 D CB 0.554 41.342 40.800 -0.021 0.000 1.091 225 D HN 0.312 nan 8.370 nan 0.000 0.527 226 D N -1.245 119.146 120.400 -0.016 0.000 2.228 226 D HA -0.148 4.502 4.640 0.017 0.000 0.203 226 D C 1.535 177.826 176.300 -0.015 0.000 0.988 226 D CA 1.667 55.660 54.000 -0.013 0.000 0.864 226 D CB -0.284 40.510 40.800 -0.010 0.000 0.928 226 D HN 0.453 nan 8.370 nan 0.000 0.469 227 S N -1.569 114.120 115.700 -0.017 0.000 2.605 227 S HA 0.310 4.790 4.470 0.017 0.000 0.217 227 S C 1.645 176.232 174.600 -0.022 0.000 0.958 227 S CA 0.556 58.745 58.200 -0.018 0.000 0.919 227 S CB 0.452 63.642 63.200 -0.017 0.000 0.780 227 S HN 0.277 nan 8.310 nan 0.000 0.507 228 G N 1.371 110.155 108.800 -0.026 0.000 2.179 228 G HA2 -0.310 3.660 3.960 0.017 0.000 0.260 228 G HA3 -0.310 3.660 3.960 0.017 0.000 0.260 228 G C -0.051 174.824 174.900 -0.043 0.000 0.977 228 G CA 0.445 45.524 45.100 -0.035 0.000 0.641 228 G HN 0.775 nan 8.290 nan 0.000 0.533 229 K N 0.542 120.920 120.400 -0.038 0.000 2.174 229 K HA 0.564 4.894 4.320 0.017 0.000 0.275 229 K C 0.112 176.683 176.600 -0.049 0.000 1.015 229 K CA -0.735 55.526 56.287 -0.042 0.000 0.933 229 K CB 0.457 32.938 32.500 -0.032 0.000 1.025 229 K HN 0.240 nan 8.250 nan 0.000 0.463 230 R N 2.508 122.971 120.500 -0.062 0.000 2.338 230 R HA 0.331 4.681 4.340 0.017 0.000 0.317 230 R C -1.071 175.197 176.300 -0.053 0.000 0.968 230 R CA -0.763 55.298 56.100 -0.065 0.000 0.849 230 R CB 1.879 32.121 30.300 -0.096 0.000 1.128 230 R HN 0.300 nan 8.270 nan 0.000 0.448 231 V N 5.755 125.645 119.914 -0.040 0.000 2.357 231 V HA 0.250 4.380 4.120 0.017 0.000 0.284 231 V C 0.122 176.200 176.094 -0.027 0.000 1.018 231 V CA -0.679 61.603 62.300 -0.029 0.000 0.841 231 V CB 1.489 33.299 31.823 -0.022 0.000 0.991 231 V HN 0.627 nan 8.190 nan 0.000 0.437 232 L N 6.695 127.905 121.223 -0.022 0.000 2.387 232 L HA 0.348 4.698 4.340 0.017 0.000 0.267 232 L C 0.708 177.571 176.870 -0.011 0.000 1.197 232 L CA -0.301 54.529 54.840 -0.016 0.000 1.070 232 L CB -0.388 41.666 42.059 -0.007 0.000 1.349 232 L HN 0.663 nan 8.230 nan 0.000 0.422 233 K N 1.372 121.765 120.400 -0.013 0.000 2.118 233 K HA 0.401 4.731 4.320 0.017 0.000 0.264 233 K C -2.092 174.504 176.600 -0.008 0.000 1.000 233 K CA -1.818 54.463 56.287 -0.010 0.000 0.929 233 K CB 0.707 33.200 32.500 -0.011 0.000 1.021 233 K HN -0.098 nan 8.250 nan 0.000 0.463 234 P HA -0.278 nan 4.420 nan 0.000 0.216 234 P C 0.845 178.141 177.300 -0.007 0.000 1.157 234 P CA 1.533 64.629 63.100 -0.006 0.000 0.880 234 P CB 0.060 31.756 31.700 -0.006 0.000 0.791 235 E N -0.102 120.094 120.200 -0.008 0.000 2.114 235 E HA -0.211 4.149 4.350 0.017 0.000 0.199 235 E C 2.166 178.761 176.600 -0.009 0.000 1.008 235 E CA 1.148 57.543 56.400 -0.008 0.000 0.810 235 E CB -1.584 28.111 29.700 -0.008 0.000 0.739 235 E HN 0.310 nan 8.360 nan 0.000 0.456 236 L N 0.114 121.331 121.223 -0.010 0.000 2.141 236 L HA -0.133 4.217 4.340 0.017 0.000 0.209 236 L C 2.492 179.357 176.870 -0.008 0.000 1.094 236 L CA 0.629 55.463 54.840 -0.011 0.000 0.763 236 L CB -0.161 41.890 42.059 -0.013 0.000 0.908 236 L HN 0.138 nan 8.230 nan 0.000 0.437 237 L N -0.131 121.088 121.223 -0.007 0.000 1.994 237 L HA -0.202 4.148 4.340 0.017 0.000 0.208 237 L C 2.751 179.617 176.870 -0.005 0.000 1.071 237 L CA 2.641 57.478 54.840 -0.005 0.000 0.745 237 L CB -1.007 41.049 42.059 -0.004 0.000 0.892 237 L HN 0.436 nan 8.230 nan 0.000 0.431 238 T N -3.071 111.479 114.554 -0.006 0.000 2.720 238 T HA -0.273 4.087 4.350 0.017 0.000 0.268 238 T C 1.778 176.474 174.700 -0.006 0.000 1.037 238 T CA 1.486 63.583 62.100 -0.006 0.000 1.144 238 T CB -0.636 68.229 68.868 -0.005 0.000 0.864 238 T HN 0.557 nan 8.240 nan 0.000 0.444 239 E N 0.762 120.958 120.200 -0.007 0.000 2.077 239 E HA -0.097 4.263 4.350 0.017 0.000 0.193 239 E C 2.146 178.741 176.600 -0.008 0.000 0.989 239 E CA 1.023 57.418 56.400 -0.008 0.000 0.800 239 E CB -0.359 29.335 29.700 -0.010 0.000 0.746 239 E HN 0.631 nan 8.360 nan 0.000 0.452 240 I N 0.871 121.436 120.570 -0.007 0.000 2.315 240 I HA -0.230 3.950 4.170 0.017 0.000 0.248 240 I C 2.454 178.568 176.117 -0.005 0.000 1.117 240 I CA 1.071 62.367 61.300 -0.007 0.000 1.404 240 I CB -0.191 37.806 38.000 -0.005 0.000 1.071 240 I HN 0.217 nan 8.210 nan 0.000 0.419 241 A N 0.386 123.203 122.820 -0.005 0.000 1.933 241 A HA -0.134 4.196 4.320 0.017 0.000 0.218 241 A C 2.324 179.906 177.584 -0.004 0.000 1.175 241 A CA 1.747 53.782 52.037 -0.004 0.000 0.628 241 A CB -1.400 17.598 19.000 -0.004 0.000 0.814 241 A HN 0.460 nan 8.150 nan 0.000 0.444 242 G N -0.553 108.245 108.800 -0.004 0.000 2.776 242 G HA2 0.071 4.041 3.960 0.017 0.000 0.209 242 G HA3 0.071 4.041 3.960 0.017 0.000 0.209 242 G C 0.344 175.242 174.900 -0.003 0.000 1.145 242 G CA 0.002 45.100 45.100 -0.003 0.000 0.791 242 G HN 0.632 nan 8.290 nan 0.000 0.530 243 E N -0.038 120.160 120.200 -0.004 0.000 2.129 243 E HA 0.348 4.708 4.350 0.017 0.000 0.283 243 E C 0.619 177.218 176.600 -0.002 0.000 1.080 243 E CA -0.188 56.210 56.400 -0.004 0.000 0.867 243 E CB 0.761 30.457 29.700 -0.007 0.000 1.056 243 E HN 0.149 nan 8.360 nan 0.000 0.404 244 R N 1.295 121.794 120.500 -0.001 0.000 2.509 244 R HA 0.110 4.460 4.340 0.017 0.000 0.297 244 R C 0.492 176.793 176.300 0.002 0.000 0.951 244 R CA -0.171 55.930 56.100 0.001 0.000 1.103 244 R CB 0.918 31.219 30.300 0.002 0.000 1.283 244 R HN 0.232 nan 8.270 nan 0.000 0.534 245 S N 0.827 116.527 115.700 0.002 0.000 2.558 245 S HA 0.263 4.743 4.470 0.017 0.000 0.287 245 S C 0.332 174.934 174.600 0.003 0.000 1.321 245 S CA -0.335 57.867 58.200 0.003 0.000 1.048 245 S CB 0.420 63.621 63.200 0.001 0.000 0.844 245 S HN 0.364 nan 8.310 nan 0.000 0.512 246 A N 4.820 127.644 122.820 0.005 0.000 2.340 246 A HA 0.675 5.005 4.320 0.017 0.000 0.268 246 A C 0.327 177.912 177.584 0.001 0.000 1.100 246 A CA -0.534 51.506 52.037 0.005 0.000 0.803 246 A CB 0.376 19.381 19.000 0.008 0.000 1.043 246 A HN 0.811 nan 8.150 nan 0.000 0.488 252 G N 0.509 109.289 108.800 -0.035 0.000 3.356 252 G HA2 0.113 4.083 3.960 0.017 0.000 0.178 252 G HA3 0.113 4.083 3.960 0.017 0.000 0.178 252 G C 0.383 175.398 174.900 0.192 0.000 1.175 252 G CA -0.093 45.068 45.100 0.101 0.000 0.840 252 G HN 0.252 nan 8.290 nan 0.000 0.658 253 D N -0.078 120.444 120.400 0.203 0.000 2.182 253 D HA -0.047 4.603 4.640 0.017 0.000 0.201 253 D C 2.555 178.943 176.300 0.146 0.000 0.986 253 D CA 0.635 54.766 54.000 0.218 0.000 0.847 253 D CB 0.029 40.907 40.800 0.131 0.000 0.942 253 D HN 0.249 nan 8.370 nan 0.000 0.467 254 R N -0.562 119.995 120.500 0.095 0.000 2.075 254 R HA -0.083 4.267 4.340 0.017 0.000 0.232 254 R C 2.199 178.517 176.300 0.030 0.000 1.126 254 R CA 0.752 56.887 56.100 0.058 0.000 0.963 254 R CB -0.411 29.925 30.300 0.060 0.000 0.858 254 R HN 0.195 nan 8.270 nan 0.000 0.435 255 F N 0.363 120.222 119.950 -0.152 0.000 2.113 255 F HA -0.205 4.332 4.527 0.017 0.000 0.297 255 F C 1.566 177.204 175.800 -0.271 0.000 1.103 255 F CA 1.310 59.146 58.000 -0.273 0.000 1.248 255 F CB -0.278 38.444 39.000 -0.462 0.000 0.999 255 F HN -0.080 nan 8.300 nan 0.000 0.475 256 Y N 0.848 121.102 120.300 -0.077 0.000 2.224 256 Y HA -0.205 4.355 4.550 0.017 0.000 0.289 256 Y C 2.329 178.115 175.900 -0.189 0.000 1.146 256 Y CA 1.582 59.595 58.100 -0.144 0.000 1.182 256 Y CB -1.029 37.443 38.460 0.021 0.000 0.983 256 Y HN 0.110 nan 8.280 nan 0.000 0.524 257 D N -0.443 119.938 120.400 -0.032 0.000 2.224 257 D HA -0.078 4.572 4.640 0.017 0.000 0.205 257 D C 2.191 178.327 176.300 -0.274 0.000 0.965 257 D CA 0.740 54.664 54.000 -0.126 0.000 0.852 257 D CB -0.270 40.471 40.800 -0.099 0.000 0.947 257 D HN 0.313 nan 8.370 nan 0.000 0.494 258 L N 0.483 121.537 121.223 -0.281 0.000 2.056 258 L HA -0.127 4.223 4.340 0.017 0.000 0.207 258 L C 2.312 179.002 176.870 -0.301 0.000 1.078 258 L CA 0.580 55.244 54.840 -0.292 0.000 0.749 258 L CB -0.208 41.756 42.059 -0.158 0.000 0.901 258 L HN 0.026 nan 8.230 nan 0.000 0.433 259 I N -0.520 119.840 120.570 -0.351 0.000 2.226 259 I HA -0.282 3.898 4.170 0.017 0.000 0.245 259 I C 2.838 178.905 176.117 -0.082 0.000 1.100 259 I CA 1.599 62.784 61.300 -0.191 0.000 1.374 259 I CB -1.219 36.687 38.000 -0.157 0.000 1.057 259 I HN 0.280 nan 8.210 nan 0.000 0.413 260 S N 1.033 116.663 115.700 -0.117 0.000 2.370 260 S HA -0.172 4.308 4.470 0.017 0.000 0.226 260 S C 2.231 176.728 174.600 -0.173 0.000 1.033 260 S CA 1.662 59.799 58.200 -0.105 0.000 1.011 260 S CB -0.174 62.956 63.200 -0.117 0.000 0.852 260 S HN 0.465 nan 8.310 nan 0.000 0.457 261 A N 1.182 123.777 122.820 -0.376 0.000 1.930 261 A HA 0.083 4.413 4.320 0.017 0.000 0.217 261 A C 2.156 179.531 177.584 -0.349 0.000 1.175 261 A CA 1.516 53.190 52.037 -0.604 0.000 0.627 261 A CB -0.815 17.262 19.000 -1.539 0.000 0.815 261 A HN 0.594 nan 8.150 nan 0.000 0.443 262 L N -0.589 120.538 121.223 -0.159 0.000 1.994 262 L HA -0.159 4.191 4.340 0.017 0.000 0.208 262 L C 2.260 179.198 176.870 0.113 0.000 1.071 262 L CA 2.858 57.764 54.840 0.109 0.000 0.745 262 L CB -1.189 40.951 42.059 0.136 0.000 0.892 262 L HN 0.617 nan 8.230 nan 0.000 0.431 263 H N -0.455 118.603 119.070 -0.020 0.000 2.289 263 H HA -0.223 4.343 4.556 0.017 0.000 0.296 263 H C 2.187 177.505 175.328 -0.017 0.000 1.091 263 H CA 2.208 58.245 56.048 -0.017 0.000 1.274 263 H CB 0.128 29.872 29.762 -0.030 0.000 1.364 263 H HN 0.323 nan 8.280 nan 0.000 0.490 264 K N -0.183 120.299 120.400 0.136 0.000 2.097 264 K HA -0.090 4.240 4.320 0.017 0.000 0.206 264 K C 2.393 179.046 176.600 0.088 0.000 1.049 264 K CA 1.426 57.749 56.287 0.060 0.000 0.933 264 K CB 0.105 32.589 32.500 -0.027 0.000 0.717 264 K HN 0.201 nan 8.250 nan 0.000 0.442 265 S N 0.508 116.277 115.700 0.115 0.000 2.402 265 S HA -0.080 4.400 4.470 0.017 0.000 0.229 265 S C 2.047 176.718 174.600 0.118 0.000 1.021 265 S CA 0.866 59.158 58.200 0.153 0.000 0.974 265 S CB -0.069 63.294 63.200 0.273 0.000 0.800 265 S HN 0.032 nan 8.310 nan 0.000 0.484 266 V N 1.859 121.837 119.914 0.106 0.000 2.323 266 V HA -0.101 4.029 4.120 0.017 0.000 0.244 266 V C 2.480 178.609 176.094 0.059 0.000 1.041 266 V CA 1.747 64.086 62.300 0.064 0.000 1.025 266 V CB -0.567 31.267 31.823 0.018 0.000 0.656 266 V HN 0.362 nan 8.190 nan 0.000 0.451 267 R N 0.805 121.360 120.500 0.092 0.000 2.127 267 R HA -0.141 4.209 4.340 0.017 0.000 0.238 267 R C 1.908 178.238 176.300 0.050 0.000 1.134 267 R CA 1.743 57.890 56.100 0.078 0.000 0.975 267 R CB -0.590 29.773 30.300 0.105 0.000 0.865 267 R HN 0.530 nan 8.270 nan 0.000 0.447 268 G N -1.329 107.504 108.800 0.055 0.000 3.181 268 G HA2 0.023 3.993 3.960 0.017 0.000 0.219 268 G HA3 0.023 3.993 3.960 0.017 0.000 0.219 268 G C -0.064 174.859 174.900 0.039 0.000 1.182 268 G CA 0.300 45.426 45.100 0.044 0.000 0.791 268 G HN 0.266 nan 8.290 nan 0.000 0.537 269 S N -1.501 114.220 115.700 0.035 0.000 3.641 269 S HA -0.190 4.290 4.470 0.017 0.000 0.346 269 S C 0.771 175.390 174.600 0.032 0.000 1.074 269 S CA 0.434 58.647 58.200 0.022 0.000 1.026 269 S CB -1.601 61.604 63.200 0.008 0.000 0.908 269 S HN 1.340 nan 8.310 nan 0.000 0.479 270 A N 1.025 123.877 122.820 0.054 0.000 2.690 270 A HA 0.632 4.962 4.320 0.017 0.000 0.342 270 A C -0.599 177.029 177.584 0.073 0.000 1.410 270 A CA -1.539 50.536 52.037 0.064 0.000 0.958 270 A CB 0.422 19.475 19.000 0.087 0.000 1.153 270 A HN 0.263 nan 8.150 nan 0.000 0.497 271 P HA -0.161 nan 4.420 nan 0.000 0.218 271 P C 0.517 177.861 177.300 0.074 0.000 1.149 271 P CA 1.089 64.224 63.100 0.058 0.000 0.817 271 P CB 0.362 32.084 31.700 0.038 0.000 0.785 272 D N 0.390 120.825 120.400 0.059 0.000 2.084 272 D HA -0.086 4.564 4.640 0.017 0.000 0.196 272 D C 2.154 178.493 176.300 0.065 0.000 0.985 272 D CA 1.535 55.565 54.000 0.050 0.000 0.826 272 D CB -0.577 40.234 40.800 0.018 0.000 0.978 272 D HN 0.077 nan 8.370 nan 0.000 0.456 273 A N 1.517 124.383 122.820 0.077 0.000 1.940 273 A HA -0.105 4.225 4.320 0.017 0.000 0.219 273 A C 2.351 180.067 177.584 0.219 0.000 1.176 273 A CA 2.244 54.346 52.037 0.108 0.000 0.631 273 A CB -0.661 18.462 19.000 0.205 0.000 0.814 273 A HN 0.252 nan 8.150 nan 0.000 0.446 274 A N -0.260 122.701 122.820 0.236 0.000 1.908 274 A HA -0.075 4.255 4.320 0.017 0.000 0.218 274 A C 2.163 179.893 177.584 0.244 0.000 1.181 274 A CA 1.558 53.756 52.037 0.268 0.000 0.627 274 A CB -0.591 18.508 19.000 0.165 0.000 0.818 274 A HN 0.486 nan 8.150 nan 0.000 0.445 275 L N -2.190 119.142 121.223 0.182 0.000 2.093 275 L HA -0.173 4.177 4.340 0.017 0.000 0.208 275 L C 2.579 179.534 176.870 0.140 0.000 1.085 275 L CA 1.640 56.596 54.840 0.194 0.000 0.755 275 L CB -0.586 41.560 42.059 0.144 0.000 0.904 275 L HN 0.625 nan 8.230 nan 0.000 0.435 276 Y N -0.236 120.023 120.300 -0.068 0.000 2.145 276 Y HA -0.261 4.299 4.550 0.017 0.000 0.286 276 Y C 2.139 177.896 175.900 -0.237 0.000 1.145 276 Y CA 1.420 59.373 58.100 -0.245 0.000 1.148 276 Y CB -0.505 37.684 38.460 -0.451 0.000 0.981 276 Y HN 0.054 nan 8.280 nan 0.000 0.507 277 W N -1.448 119.862 121.300 0.016 0.000 2.402 277 W HA -0.210 4.460 4.660 0.017 0.000 0.286 277 W C 2.274 178.775 176.519 -0.031 0.000 1.221 277 W CA 1.141 58.440 57.345 -0.076 0.000 1.257 277 W CB -0.839 28.648 29.460 0.044 0.000 1.120 277 W HN 0.185 nan 8.180 nan 0.000 0.551 278 Y N 1.416 121.775 120.300 0.100 0.000 2.200 278 Y HA -0.134 4.426 4.550 0.017 0.000 0.290 278 Y C 2.261 178.150 175.900 -0.018 0.000 1.137 278 Y CA 1.523 59.652 58.100 0.048 0.000 1.163 278 Y CB -1.017 37.475 38.460 0.053 0.000 0.988 278 Y HN -0.090 nan 8.280 nan 0.000 0.518 279 A N 0.783 123.502 122.820 -0.169 0.000 1.933 279 A HA -0.141 4.189 4.320 0.017 0.000 0.218 279 A C 2.304 179.722 177.584 -0.277 0.000 1.175 279 A CA 1.395 53.252 52.037 -0.300 0.000 0.628 279 A CB -0.453 18.412 19.000 -0.224 0.000 0.814 279 A HN 0.366 nan 8.150 nan 0.000 0.444 280 R N -0.401 119.914 120.500 -0.308 0.000 2.092 280 R HA 0.002 4.353 4.340 0.017 0.000 0.231 280 R C 1.933 178.186 176.300 -0.078 0.000 1.119 280 R CA 1.241 57.205 56.100 -0.227 0.000 0.970 280 R CB -0.719 29.432 30.300 -0.248 0.000 0.864 280 R HN 0.650 nan 8.270 nan 0.000 0.440 281 I N 0.380 120.930 120.570 -0.033 0.000 2.252 281 I HA -0.237 3.943 4.170 0.017 0.000 0.245 281 I C 2.318 178.434 176.117 -0.001 0.000 1.102 281 I CA 1.133 62.450 61.300 0.027 0.000 1.385 281 I CB -0.205 37.842 38.000 0.078 0.000 1.064 281 I HN 0.029 nan 8.210 nan 0.000 0.414 282 I N 0.583 121.080 120.570 -0.120 0.000 2.202 282 I HA -0.273 3.907 4.170 0.017 0.000 0.242 282 I C 2.670 178.730 176.117 -0.094 0.000 1.091 282 I CA 2.012 63.226 61.300 -0.143 0.000 1.368 282 I CB -0.498 37.319 38.000 -0.305 0.000 1.058 282 I HN 0.377 nan 8.210 nan 0.000 0.410 283 T N -1.303 113.187 114.554 -0.107 0.000 3.072 283 T HA 0.074 4.434 4.350 0.017 0.000 0.266 283 T C 1.569 176.242 174.700 -0.044 0.000 1.127 283 T CA 0.714 62.768 62.100 -0.076 0.000 1.107 283 T CB -0.139 68.678 68.868 -0.084 0.000 0.910 283 T HN 0.309 nan 8.240 nan 0.000 0.513 284 A N 0.540 123.343 122.820 -0.028 0.000 2.251 284 A HA 0.624 4.954 4.320 0.017 0.000 0.209 284 A C 1.993 179.569 177.584 -0.014 0.000 1.187 284 A CA 0.421 52.455 52.037 -0.006 0.000 0.823 284 A CB -1.011 18.005 19.000 0.027 0.000 0.846 284 A HN 1.270 nan 8.150 nan 0.000 0.486 285 G N -1.624 107.164 108.800 -0.021 0.000 2.176 285 G HA2 -0.058 3.912 3.960 0.017 0.000 0.253 285 G HA3 -0.058 3.912 3.960 0.017 0.000 0.253 285 G C 0.786 175.659 174.900 -0.045 0.000 0.979 285 G CA 0.210 45.290 45.100 -0.033 0.000 0.641 285 G HN 1.442 nan 8.290 nan 0.000 0.530 286 G N -0.141 108.656 108.800 -0.005 0.000 2.559 286 G HA2 0.379 4.349 3.960 0.017 0.000 0.235 286 G HA3 0.379 4.349 3.960 0.017 0.000 0.235 286 G C -0.104 174.812 174.900 0.027 0.000 1.266 286 G CA 0.604 45.716 45.100 0.020 0.000 0.847 286 G HN 0.342 nan 8.290 nan 0.000 0.583 287 D N 1.496 121.901 120.400 0.009 0.000 2.348 287 D HA 0.229 4.879 4.640 0.017 0.000 0.253 287 D C -1.378 174.939 176.300 0.029 0.000 1.161 287 D CA -2.084 51.928 54.000 0.019 0.000 0.876 287 D CB 1.706 42.511 40.800 0.007 0.000 1.160 287 D HN -0.026 nan 8.370 nan 0.000 0.459 288 P HA 0.044 nan 4.420 nan 0.000 0.225 288 P C 1.531 178.609 177.300 -0.370 0.000 1.156 288 P CA 0.424 63.455 63.100 -0.115 0.000 0.787 288 P CB 0.345 31.977 31.700 -0.114 0.000 0.802 289 L N -2.454 118.423 121.223 -0.576 0.000 2.291 289 L HA -0.145 4.205 4.340 0.017 0.000 0.214 289 L C 2.273 178.980 176.870 -0.272 0.000 1.120 289 L CA 1.154 55.579 54.840 -0.692 0.000 0.799 289 L CB -0.588 40.991 42.059 -0.800 0.000 0.925 289 L HN 0.031 nan 8.230 nan 0.000 0.446 290 Y N 0.107 120.315 120.300 -0.153 0.000 2.200 290 Y HA -0.233 4.327 4.550 0.017 0.000 0.290 290 Y C 2.384 178.301 175.900 0.028 0.000 1.137 290 Y CA 1.479 59.588 58.100 0.014 0.000 1.163 290 Y CB 0.067 38.605 38.460 0.131 0.000 0.988 290 Y HN -0.146 nan 8.280 nan 0.000 0.518 291 V N 0.276 120.327 119.914 0.229 0.000 2.407 291 V HA -0.326 3.804 4.120 0.017 0.000 0.248 291 V C 2.632 178.713 176.094 -0.022 0.000 1.055 291 V CA 1.600 63.970 62.300 0.117 0.000 1.049 291 V CB -1.509 30.387 31.823 0.122 0.000 0.662 291 V HN 0.567 nan 8.190 nan 0.000 0.455 292 A N 0.002 122.772 122.820 -0.084 0.000 1.908 292 A HA -0.267 4.063 4.320 0.017 0.000 0.218 292 A C 2.405 180.090 177.584 0.167 0.000 1.181 292 A CA 2.028 54.062 52.037 -0.006 0.000 0.627 292 A CB -0.535 18.366 19.000 -0.166 0.000 0.818 292 A HN 0.495 nan 8.150 nan 0.000 0.445 293 R N -1.051 119.539 120.500 0.151 0.000 2.096 293 R HA -0.096 4.254 4.340 0.017 0.000 0.235 293 R C 2.266 178.559 176.300 -0.010 0.000 1.127 293 R CA 1.259 57.441 56.100 0.136 0.000 0.968 293 R CB -0.222 30.090 30.300 0.020 0.000 0.861 293 R HN 0.381 nan 8.270 nan 0.000 0.440 294 R N 0.076 120.536 120.500 -0.067 0.000 2.115 294 R HA -0.046 4.304 4.340 0.017 0.000 0.230 294 R C 2.223 178.456 176.300 -0.112 0.000 1.111 294 R CA 0.847 56.897 56.100 -0.083 0.000 0.976 294 R CB -1.228 29.045 30.300 -0.046 0.000 0.870 294 R HN 0.285 nan 8.270 nan 0.000 0.445 295 C N 1.041 120.299 119.300 -0.069 0.000 2.429 295 C HA 0.015 4.485 4.460 0.017 0.000 0.277 295 C C 2.850 177.816 174.990 -0.041 0.000 1.262 295 C CA 0.395 59.375 59.018 -0.064 0.000 1.733 295 C CB -1.018 26.698 27.740 -0.041 0.000 2.010 295 C HN 0.380 nan 8.230 nan 0.000 0.483 296 L N 1.100 122.316 121.223 -0.012 0.000 2.046 296 L HA -0.160 4.190 4.340 0.017 0.000 0.208 296 L C 2.904 179.753 176.870 -0.036 0.000 1.077 296 L CA 1.758 56.580 54.840 -0.030 0.000 0.747 296 L CB -1.004 41.025 42.059 -0.050 0.000 0.896 296 L HN 0.336 nan 8.230 nan 0.000 0.432 297 A N 0.439 123.236 122.820 -0.039 0.000 1.898 297 A HA -0.153 4.177 4.320 0.017 0.000 0.216 297 A C 2.224 179.788 177.584 -0.034 0.000 1.181 297 A CA 1.421 53.447 52.037 -0.018 0.000 0.620 297 A CB -0.614 18.387 19.000 0.002 0.000 0.819 297 A HN 0.328 nan 8.150 nan 0.000 0.442 298 I N -0.129 120.372 120.570 -0.115 0.000 2.226 298 I HA -0.287 3.893 4.170 0.017 0.000 0.245 298 I C 2.958 179.050 176.117 -0.042 0.000 1.100 298 I CA 0.968 62.181 61.300 -0.144 0.000 1.374 298 I CB -0.312 37.531 38.000 -0.261 0.000 1.057 298 I HN 0.357 nan 8.210 nan 0.000 0.413 299 A N 0.659 123.464 122.820 -0.024 0.000 1.948 299 A HA -0.277 4.053 4.320 0.017 0.000 0.220 299 A C 2.481 180.079 177.584 0.024 0.000 1.177 299 A CA 2.633 54.677 52.037 0.011 0.000 0.636 299 A CB -0.782 18.220 19.000 0.003 0.000 0.815 299 A HN 0.558 nan 8.150 nan 0.000 0.449 300 S N -0.714 114.999 115.700 0.022 0.000 2.421 300 S HA -0.070 4.410 4.470 0.017 0.000 0.224 300 S C 1.871 176.527 174.600 0.093 0.000 1.035 300 S CA 0.968 59.195 58.200 0.045 0.000 0.953 300 S CB -0.310 62.909 63.200 0.031 0.000 0.810 300 S HN 0.759 nan 8.310 nan 0.000 0.497 301 E N 1.170 121.416 120.200 0.076 0.000 2.112 301 E HA -0.113 4.247 4.350 0.017 0.000 0.190 301 E C 0.824 177.430 176.600 0.011 0.000 0.979 301 E CA 1.306 57.736 56.400 0.049 0.000 0.814 301 E CB -0.027 29.622 29.700 -0.085 0.000 0.762 301 E HN 0.517 nan 8.360 nan 0.000 0.460 302 D N -0.377 120.036 120.400 0.021 0.000 2.479 302 D HA 0.071 4.721 4.640 0.017 0.000 0.216 302 D C 1.497 177.825 176.300 0.046 0.000 1.110 302 D CA 0.230 54.247 54.000 0.028 0.000 0.841 302 D CB 1.504 42.324 40.800 0.033 0.000 1.040 302 D HN 0.131 nan 8.370 nan 0.000 0.505 303 V N 0.026 119.973 119.914 0.054 0.000 2.840 303 V HA 0.293 4.423 4.120 0.017 0.000 0.234 303 V C 1.662 177.805 176.094 0.082 0.000 1.159 303 V CA 0.773 63.110 62.300 0.062 0.000 1.194 303 V CB -0.009 31.851 31.823 0.063 0.000 0.971 303 V HN 0.293 nan 8.190 nan 0.000 0.494 304 G N 1.487 110.335 108.800 0.081 0.000 2.611 304 G HA2 -0.359 3.611 3.960 0.017 0.000 0.301 304 G HA3 -0.359 3.611 3.960 0.017 0.000 0.301 304 G C 0.428 175.377 174.900 0.081 0.000 1.233 304 G CA 0.703 45.856 45.100 0.088 0.000 0.993 304 G HN 0.407 nan 8.290 nan 0.000 0.553 305 N N 1.591 120.354 118.700 0.105 0.000 2.322 305 N HA 0.335 5.085 4.740 0.017 0.000 0.194 305 N C 2.078 177.652 175.510 0.106 0.000 1.126 305 N CA 1.218 54.325 53.050 0.094 0.000 0.845 305 N CB 0.020 38.559 38.487 0.086 0.000 0.976 305 N HN 0.836 nan 8.380 nan 0.000 0.475 306 A N 0.090 122.973 122.820 0.106 0.000 2.070 306 A HA -0.106 4.224 4.320 0.017 0.000 0.220 306 A C 0.513 178.136 177.584 0.065 0.000 1.159 306 A CA 1.301 53.385 52.037 0.078 0.000 0.656 306 A CB 0.082 19.122 19.000 0.067 0.000 0.800 306 A HN 0.147 nan 8.150 nan 0.000 0.453 307 D N -2.719 117.725 120.400 0.073 0.000 2.826 307 D HA 0.203 4.853 4.640 0.017 0.000 0.239 307 D C -2.475 173.877 176.300 0.087 0.000 1.329 307 D CA -1.131 52.920 54.000 0.085 0.000 0.854 307 D CB 0.839 41.700 40.800 0.102 0.000 1.494 307 D HN -0.044 nan 8.370 nan 0.000 0.540 308 P HA -0.092 nan 4.420 nan 0.000 0.225 308 P C 1.316 178.633 177.300 0.029 0.000 1.148 308 P CA 0.501 63.622 63.100 0.035 0.000 0.779 308 P CB 0.162 31.870 31.700 0.014 0.000 0.780 309 R N 0.620 121.148 120.500 0.048 0.000 2.237 309 R HA -0.010 4.340 4.340 0.017 0.000 0.219 309 R C 2.001 178.293 176.300 -0.014 0.000 1.080 309 R CA 1.254 57.363 56.100 0.016 0.000 0.995 309 R CB -0.999 29.320 30.300 0.031 0.000 0.875 309 R HN -0.003 nan 8.270 nan 0.000 0.462 310 A N 1.163 124.039 122.820 0.094 0.000 1.948 310 A HA -0.241 4.089 4.320 0.017 0.000 0.220 310 A C 2.139 179.718 177.584 -0.008 0.000 1.177 310 A CA 1.829 53.936 52.037 0.117 0.000 0.636 310 A CB -0.533 18.598 19.000 0.218 0.000 0.815 310 A HN 0.545 nan 8.150 nan 0.000 0.449 311 M N -0.512 119.081 119.600 -0.012 0.000 2.200 311 M HA -0.103 4.387 4.480 0.017 0.000 0.265 311 M C 2.023 178.285 176.300 -0.063 0.000 1.066 311 M CA 1.886 57.164 55.300 -0.037 0.000 1.127 311 M CB -0.510 32.067 32.600 -0.037 0.000 1.379 311 M HN 0.494 nan 8.290 nan 0.000 0.420 312 Q N -1.037 118.720 119.800 -0.072 0.000 2.167 312 Q HA -0.115 4.235 4.340 0.017 0.000 0.202 312 Q C 1.974 177.910 176.000 -0.106 0.000 0.970 312 Q CA 1.659 57.413 55.803 -0.081 0.000 0.855 312 Q CB -0.211 28.483 28.738 -0.074 0.000 0.911 312 Q HN 0.424 nan 8.270 nan 0.000 0.438 313 V N 0.598 120.409 119.914 -0.172 0.000 2.358 313 V HA -0.276 3.854 4.120 0.017 0.000 0.246 313 V C 2.174 178.199 176.094 -0.115 0.000 1.047 313 V CA 1.837 63.997 62.300 -0.235 0.000 1.035 313 V CB -0.878 30.621 31.823 -0.540 0.000 0.658 313 V HN 0.411 nan 8.190 nan 0.000 0.452 314 A N 0.114 122.891 122.820 -0.071 0.000 1.873 314 A HA -0.131 4.199 4.320 0.017 0.000 0.215 314 A C 2.152 179.763 177.584 0.045 0.000 1.186 314 A CA 1.548 53.582 52.037 -0.005 0.000 0.616 314 A CB -0.479 18.519 19.000 -0.003 0.000 0.823 314 A HN 0.369 nan 8.150 nan 0.000 0.442 315 I N 0.282 120.846 120.570 -0.010 0.000 2.151 315 I HA -0.308 3.872 4.170 0.017 0.000 0.243 315 I C 2.946 179.099 176.117 0.060 0.000 1.080 315 I CA 1.663 62.950 61.300 -0.022 0.000 1.339 315 I CB -1.647 36.301 38.000 -0.088 0.000 1.039 315 I HN 0.378 nan 8.210 nan 0.000 0.409 316 A N 0.771 123.607 122.820 0.026 0.000 1.902 316 A HA -0.133 4.197 4.320 0.017 0.000 0.217 316 A C 2.600 180.242 177.584 0.097 0.000 1.181 316 A CA 2.150 54.214 52.037 0.044 0.000 0.623 316 A CB -0.875 18.120 19.000 -0.008 0.000 0.818 316 A HN 0.433 nan 8.150 nan 0.000 0.443 317 A N -1.067 121.807 122.820 0.090 0.000 1.892 317 A HA -0.239 4.091 4.320 0.017 0.000 0.218 317 A C 2.087 179.800 177.584 0.214 0.000 1.188 317 A CA 1.709 53.817 52.037 0.119 0.000 0.631 317 A CB -0.959 18.086 19.000 0.075 0.000 0.822 317 A HN 0.890 nan 8.150 nan 0.000 0.447 318 W N 1.322 122.638 121.300 0.027 0.000 2.355 318 W HA -0.154 4.517 4.660 0.017 0.000 0.309 318 W C 1.158 177.737 176.519 0.100 0.000 1.206 318 W CA 2.086 59.460 57.345 0.048 0.000 1.284 318 W CB -0.633 28.825 29.460 -0.004 0.000 1.145 318 W HN 0.422 nan 8.180 nan 0.000 0.502 319 D N -0.194 120.480 120.400 0.457 0.000 2.117 319 D HA -0.176 4.474 4.640 0.017 0.000 0.197 319 D C 2.358 178.783 176.300 0.208 0.000 0.987 319 D CA 1.716 55.906 54.000 0.317 0.000 0.829 319 D CB -1.050 39.853 40.800 0.173 0.000 0.961 319 D HN 0.138 nan 8.370 nan 0.000 0.460 320 C N 0.150 119.551 119.300 0.168 0.000 2.413 320 C HA -0.192 4.278 4.460 0.017 0.000 0.277 320 C C 2.611 177.667 174.990 0.110 0.000 1.228 320 C CA 0.450 59.536 59.018 0.113 0.000 1.731 320 C CB -1.570 26.225 27.740 0.092 0.000 2.042 320 C HN 0.329 nan 8.230 nan 0.000 0.468 321 F N 1.454 121.405 119.950 0.002 0.000 2.147 321 F HA -0.172 4.365 4.527 0.017 0.000 0.301 321 F C 2.417 178.182 175.800 -0.057 0.000 1.084 321 F CA 2.393 60.361 58.000 -0.053 0.000 1.268 321 F CB -0.621 38.297 39.000 -0.137 0.000 1.009 321 F HN 0.198 nan 8.300 nan 0.000 0.486 322 T N -0.032 114.619 114.554 0.161 0.000 2.881 322 T HA -0.145 4.215 4.350 0.017 0.000 0.270 322 T C 1.767 176.469 174.700 0.004 0.000 1.068 322 T CA 1.428 63.593 62.100 0.109 0.000 1.131 322 T CB -0.179 68.813 68.868 0.206 0.000 0.871 322 T HN 0.293 nan 8.240 nan 0.000 0.479 323 R N -0.612 119.879 120.500 -0.014 0.000 2.397 323 R HA 0.434 4.784 4.340 0.017 0.000 0.241 323 R C 0.113 176.371 176.300 -0.070 0.000 0.914 323 R CA -0.104 55.982 56.100 -0.024 0.000 1.071 323 R CB 0.875 31.180 30.300 0.009 0.000 1.116 323 R HN 0.145 nan 8.270 nan 0.000 0.524 324 V N -1.239 118.595 119.914 -0.133 0.000 3.105 324 V HA 0.611 4.741 4.120 0.017 0.000 0.311 324 V C 0.171 176.131 176.094 -0.222 0.000 1.282 324 V CA -0.849 61.367 62.300 -0.139 0.000 1.065 324 V CB 1.627 33.394 31.823 -0.095 0.000 1.136 324 V HN 0.240 nan 8.190 nan 0.000 0.469 325 G N 0.836 109.524 108.800 -0.188 0.000 2.661 325 G HA2 0.250 4.220 3.960 0.017 0.000 0.272 325 G HA3 0.250 4.220 3.960 0.017 0.000 0.272 325 G C -1.958 172.757 174.900 -0.309 0.000 1.296 325 G CA 0.266 45.240 45.100 -0.210 0.000 0.998 325 G HN 0.619 nan 8.290 nan 0.000 0.553 326 P HA 0.061 nan 4.420 nan 0.000 0.216 326 P C 2.035 179.278 177.300 -0.094 0.000 1.154 326 P CA 1.785 64.756 63.100 -0.215 0.000 0.857 326 P CB 0.033 31.671 31.700 -0.102 0.000 0.787 327 A N 0.270 123.045 122.820 -0.074 0.000 1.972 327 A HA -0.204 4.127 4.320 0.017 0.000 0.219 327 A C 2.094 179.670 177.584 -0.014 0.000 1.169 327 A CA 1.635 53.652 52.037 -0.034 0.000 0.635 327 A CB -1.154 17.820 19.000 -0.044 0.000 0.810 327 A HN 0.198 nan 8.150 nan 0.000 0.446 328 E N -0.845 119.328 120.200 -0.045 0.000 2.051 328 E HA -0.017 4.343 4.350 0.017 0.000 0.189 328 E C 2.188 178.795 176.600 0.013 0.000 0.979 328 E CA 0.571 56.958 56.400 -0.022 0.000 0.803 328 E CB -0.362 29.312 29.700 -0.043 0.000 0.761 328 E HN 0.566 nan 8.360 nan 0.000 0.451 329 G N 1.289 110.065 108.800 -0.040 0.000 2.432 329 G HA2 -0.286 3.684 3.960 0.017 0.000 0.219 329 G HA3 -0.286 3.684 3.960 0.017 0.000 0.219 329 G C 1.292 176.400 174.900 0.346 0.000 1.135 329 G CA 0.613 45.763 45.100 0.083 0.000 0.767 329 G HN 0.183 nan 8.290 nan 0.000 0.550 330 E N -0.317 120.064 120.200 0.302 0.000 2.110 330 E HA -0.112 4.248 4.350 0.017 0.000 0.193 330 E C 2.502 179.284 176.600 0.303 0.000 0.988 330 E CA 0.601 57.207 56.400 0.343 0.000 0.804 330 E CB -0.086 29.737 29.700 0.206 0.000 0.745 330 E HN 0.395 nan 8.360 nan 0.000 0.458 331 R N 0.506 121.117 120.500 0.184 0.000 2.115 331 R HA -0.061 4.289 4.340 0.017 0.000 0.226 331 R C 2.181 178.561 176.300 0.132 0.000 1.100 331 R CA 1.068 57.259 56.100 0.151 0.000 0.980 331 R CB -0.082 30.271 30.300 0.088 0.000 0.875 331 R HN 0.111 nan 8.270 nan 0.000 0.445 332 A N 1.002 123.897 122.820 0.125 0.000 1.930 332 A HA -0.105 4.225 4.320 0.017 0.000 0.217 332 A C 2.077 179.710 177.584 0.083 0.000 1.175 332 A CA 1.163 53.258 52.037 0.097 0.000 0.627 332 A CB -0.397 18.663 19.000 0.100 0.000 0.815 332 A HN 0.337 nan 8.150 nan 0.000 0.443 333 I N -0.175 120.458 120.570 0.105 0.000 2.286 333 I HA -0.273 3.907 4.170 0.017 0.000 0.248 333 I C 2.948 178.981 176.117 -0.140 0.000 1.115 333 I CA 0.932 62.219 61.300 -0.021 0.000 1.392 333 I CB -0.312 37.664 38.000 -0.039 0.000 1.065 333 I HN 0.353 nan 8.210 nan 0.000 0.418 334 A N 0.389 123.224 122.820 0.025 0.000 1.883 334 A HA -0.327 4.003 4.320 0.017 0.000 0.217 334 A C 2.336 179.942 177.584 0.037 0.000 1.186 334 A CA 2.190 54.263 52.037 0.059 0.000 0.624 334 A CB -0.849 18.305 19.000 0.256 0.000 0.822 334 A HN 0.556 nan 8.150 nan 0.000 0.444 335 Q N -0.448 119.388 119.800 0.059 0.000 2.061 335 Q HA -0.153 4.197 4.340 0.017 0.000 0.204 335 Q C 2.129 178.171 176.000 0.070 0.000 0.984 335 Q CA 2.030 57.873 55.803 0.066 0.000 0.846 335 Q CB -0.414 28.360 28.738 0.059 0.000 0.902 335 Q HN 0.574 nan 8.270 nan 0.000 0.421 336 A N 0.779 123.615 122.820 0.028 0.000 1.902 336 A HA -0.157 4.173 4.320 0.017 0.000 0.217 336 A C 2.042 179.657 177.584 0.051 0.000 1.181 336 A CA 1.426 53.479 52.037 0.028 0.000 0.623 336 A CB -0.692 18.299 19.000 -0.016 0.000 0.818 336 A HN 0.518 nan 8.150 nan 0.000 0.443 337 I N -0.466 120.087 120.570 -0.028 0.000 2.208 337 I HA -0.237 3.943 4.170 0.017 0.000 0.245 337 I C 2.335 178.474 176.117 0.035 0.000 1.097 337 I CA 1.258 62.535 61.300 -0.037 0.000 1.363 337 I CB -0.276 37.644 38.000 -0.134 0.000 1.051 337 I HN 0.165 nan 8.210 nan 0.000 0.413 338 V N -0.054 119.896 119.914 0.060 0.000 2.358 338 V HA -0.317 3.813 4.120 0.017 0.000 0.246 338 V C 2.235 178.375 176.094 0.077 0.000 1.047 338 V CA 1.856 64.196 62.300 0.067 0.000 1.035 338 V CB -0.790 31.077 31.823 0.073 0.000 0.658 338 V HN 0.410 nan 8.190 nan 0.000 0.452 339 Y N 0.608 120.908 120.300 -0.000 0.000 2.097 339 Y HA -0.265 4.295 4.550 0.016 0.000 0.282 339 Y C 2.247 178.146 175.900 -0.002 0.000 1.152 339 Y CA 1.884 59.984 58.100 0.001 0.000 1.136 339 Y CB -0.216 38.245 38.460 0.000 0.000 0.975 339 Y HN 0.142 nan 8.280 nan 0.000 0.498 340 L N -0.397 120.940 121.223 0.189 0.000 2.083 340 L HA -0.217 4.133 4.340 0.017 0.000 0.209 340 L C 2.722 179.582 176.870 -0.016 0.000 1.083 340 L CA 1.086 55.980 54.840 0.088 0.000 0.752 340 L CB -0.848 41.257 42.059 0.077 0.000 0.899 340 L HN 0.351 nan 8.230 nan 0.000 0.433 341 A N -1.397 121.419 122.820 -0.008 0.000 2.014 341 A HA -0.161 4.169 4.320 0.017 0.000 0.218 341 A C 2.172 179.732 177.584 -0.041 0.000 1.163 341 A CA 1.448 53.481 52.037 -0.006 0.000 0.652 341 A CB -0.770 18.244 19.000 0.024 0.000 0.808 341 A HN 0.552 nan 8.150 nan 0.000 0.449 342 C N -0.802 118.440 119.300 -0.096 0.000 2.799 342 C HA 0.566 5.036 4.460 0.017 0.000 0.267 342 C C 1.588 176.467 174.990 -0.184 0.000 1.257 342 C CA -0.606 58.338 59.018 -0.124 0.000 1.702 342 C CB -1.499 26.160 27.740 -0.135 0.000 1.934 342 C HN 0.636 nan 8.230 nan 0.000 0.594 343 A N 2.910 125.587 122.820 -0.239 0.000 2.386 343 A HA 0.481 4.811 4.320 0.017 0.000 0.248 343 A C -2.109 175.413 177.584 -0.103 0.000 1.082 343 A CA -0.660 51.232 52.037 -0.242 0.000 0.789 343 A CB -0.244 18.619 19.000 -0.229 0.000 1.025 343 A HN 0.298 nan 8.150 nan 0.000 0.490 344 P HA 0.127 nan 4.420 nan 0.000 0.268 344 P C -0.874 176.425 177.300 -0.001 0.000 1.205 344 P CA 0.045 63.130 63.100 -0.025 0.000 0.771 344 P CB 0.459 32.154 31.700 -0.010 0.000 0.858 345 K N 1.305 121.711 120.400 0.011 0.000 2.138 345 K HA 0.569 4.899 4.320 0.017 0.000 0.263 345 K C 0.013 176.642 176.600 0.048 0.000 0.965 345 K CA -0.490 55.814 56.287 0.027 0.000 0.868 345 K CB 1.472 33.986 32.500 0.024 0.000 1.083 345 K HN 0.466 nan 8.250 nan 0.000 0.443 346 S N 1.067 116.807 115.700 0.067 0.000 2.584 346 S HA 0.214 4.694 4.470 0.017 0.000 0.280 346 S C -0.484 174.191 174.600 0.126 0.000 1.162 346 S CA -0.844 57.413 58.200 0.096 0.000 0.951 346 S CB 0.191 63.458 63.200 0.111 0.000 1.108 346 S HN 0.729 nan 8.310 nan 0.000 0.464 347 N N 3.463 122.253 118.700 0.150 0.000 2.238 347 N HA 0.305 5.055 4.740 0.017 0.000 0.222 347 N C 1.389 177.076 175.510 0.296 0.000 1.133 347 N CA -0.025 53.156 53.050 0.218 0.000 0.854 347 N CB 0.600 39.206 38.487 0.198 0.000 1.041 347 N HN 0.477 nan 8.380 nan 0.000 0.510 348 A N 0.773 123.751 122.820 0.264 0.000 1.908 348 A HA -0.085 4.245 4.320 0.017 0.000 0.218 348 A C 2.193 180.040 177.584 0.438 0.000 1.181 348 A CA 1.362 53.593 52.037 0.322 0.000 0.627 348 A CB -0.669 18.475 19.000 0.239 0.000 0.818 348 A HN 0.210 nan 8.150 nan 0.000 0.445 349 V N -1.487 118.657 119.914 0.385 0.000 2.323 349 V HA -0.242 3.888 4.120 0.017 0.000 0.244 349 V C 2.294 178.558 176.094 0.283 0.000 1.041 349 V CA 1.908 64.372 62.300 0.272 0.000 1.025 349 V CB -1.112 30.787 31.823 0.127 0.000 0.656 349 V HN 0.703 nan 8.190 nan 0.000 0.451 350 Y N 2.411 122.818 120.300 0.179 0.000 2.040 350 Y HA -0.387 4.173 4.550 0.017 0.000 0.275 350 Y C 2.867 178.883 175.900 0.194 0.000 1.171 350 Y CA 2.854 61.062 58.100 0.181 0.000 1.123 350 Y CB -0.827 37.717 38.460 0.140 0.000 0.963 350 Y HN 0.432 nan 8.280 nan 0.000 0.493 351 T N -1.619 113.006 114.554 0.118 0.000 2.904 351 T HA -0.032 4.328 4.350 0.017 0.000 0.267 351 T C 2.050 176.802 174.700 0.086 0.000 1.059 351 T CA 1.029 63.129 62.100 -0.001 0.000 1.137 351 T CB -0.986 67.975 68.868 0.155 0.000 0.879 351 T HN 0.422 nan 8.240 nan 0.000 0.467 352 A N 1.007 123.965 122.820 0.229 0.000 1.902 352 A HA 0.092 4.422 4.320 0.017 0.000 0.217 352 A C 2.017 179.684 177.584 0.139 0.000 1.181 352 A CA 1.370 53.583 52.037 0.293 0.000 0.623 352 A CB -1.059 18.183 19.000 0.403 0.000 0.818 352 A HN 0.489 nan 8.150 nan 0.000 0.443 353 F N 0.523 120.430 119.950 -0.072 0.000 2.098 353 F HA -0.028 4.509 4.527 0.017 0.000 0.294 353 F C 2.119 177.798 175.800 -0.201 0.000 1.107 353 F CA 1.755 59.665 58.000 -0.150 0.000 1.234 353 F CB -0.501 38.437 39.000 -0.104 0.000 1.002 353 F HN 0.135 nan 8.300 nan 0.000 0.472 354 K N 0.204 120.397 120.400 -0.346 0.000 2.077 354 K HA -0.271 4.059 4.320 0.017 0.000 0.213 354 K C 2.161 178.582 176.600 -0.297 0.000 1.051 354 K CA 1.718 57.758 56.287 -0.413 0.000 0.929 354 K CB -0.590 31.663 32.500 -0.411 0.000 0.715 354 K HN 0.356 nan 8.250 nan 0.000 0.451 355 A N 0.560 123.276 122.820 -0.173 0.000 1.969 355 A HA -0.066 4.264 4.320 0.017 0.000 0.218 355 A C 2.231 179.642 177.584 -0.288 0.000 1.169 355 A CA 1.764 53.756 52.037 -0.076 0.000 0.635 355 A CB -0.479 18.636 19.000 0.192 0.000 0.810 355 A HN 0.460 nan 8.150 nan 0.000 0.445 356 A N -0.120 122.308 122.820 -0.653 0.000 1.898 356 A HA -0.005 4.325 4.320 0.017 0.000 0.216 356 A C 2.126 179.486 177.584 -0.373 0.000 1.181 356 A CA 1.381 52.925 52.037 -0.823 0.000 0.620 356 A CB -0.597 17.998 19.000 -0.676 0.000 0.819 356 A HN 0.455 nan 8.150 nan 0.000 0.442 357 L N -0.676 120.287 121.223 -0.433 0.000 2.079 357 L HA -0.229 4.121 4.340 0.017 0.000 0.210 357 L C 3.088 179.839 176.870 -0.198 0.000 1.081 357 L CA 1.038 55.666 54.840 -0.354 0.000 0.752 357 L CB -0.574 41.171 42.059 -0.523 0.000 0.896 357 L HN 0.462 nan 8.230 nan 0.000 0.433 358 A N -0.027 122.693 122.820 -0.167 0.000 1.835 358 A HA -0.269 4.061 4.320 0.017 0.000 0.215 358 A C 1.957 179.531 177.584 -0.017 0.000 1.199 358 A CA 2.064 54.055 52.037 -0.076 0.000 0.615 358 A CB -0.781 18.192 19.000 -0.046 0.000 0.838 358 A HN 0.322 nan 8.150 nan 0.000 0.444 359 D N -0.204 120.219 120.400 0.038 0.000 2.154 359 D HA -0.181 4.469 4.640 0.017 0.000 0.190 359 D C 2.217 178.568 176.300 0.086 0.000 1.003 359 D CA 1.939 56.013 54.000 0.122 0.000 0.849 359 D CB -0.408 40.560 40.800 0.281 0.000 0.942 359 D HN 0.411 nan 8.370 nan 0.000 0.446 360 A N 0.476 123.319 122.820 0.038 0.000 1.873 360 A HA -0.246 4.084 4.320 0.017 0.000 0.218 360 A C 2.232 179.811 177.584 -0.007 0.000 1.193 360 A CA 1.981 54.032 52.037 0.023 0.000 0.629 360 A CB -0.557 18.434 19.000 -0.014 0.000 0.826 360 A HN 0.190 nan 8.150 nan 0.000 0.447 361 R N -0.739 119.743 120.500 -0.030 0.000 2.092 361 R HA -0.084 4.266 4.340 0.017 0.000 0.231 361 R C 1.934 178.216 176.300 -0.030 0.000 1.119 361 R CA 1.626 57.704 56.100 -0.036 0.000 0.970 361 R CB -0.195 30.076 30.300 -0.049 0.000 0.864 361 R HN 0.691 nan 8.270 nan 0.000 0.440 362 E N -0.523 119.668 120.200 -0.016 0.000 2.364 362 E HA 0.064 4.424 4.350 0.017 0.000 0.196 362 E C 0.273 176.866 176.600 -0.013 0.000 0.990 362 E CA -0.021 56.372 56.400 -0.012 0.000 0.886 362 E CB 0.499 30.200 29.700 0.001 0.000 0.866 362 E HN 0.146 nan 8.360 nan 0.000 0.493 363 R N 1.624 122.121 120.500 -0.005 0.000 2.549 363 R HA 0.302 4.652 4.340 0.017 0.000 0.267 363 R C -2.377 173.805 176.300 -0.197 0.000 1.045 363 R CA -1.938 54.145 56.100 -0.028 0.000 1.115 363 R CB 0.060 30.430 30.300 0.118 0.000 1.121 363 R HN -0.098 nan 8.270 nan 0.000 0.543 364 P HA -0.012 nan 4.420 nan 0.000 0.270 364 P C -0.700 176.198 177.300 -0.671 0.000 1.223 364 P CA -0.022 62.753 63.100 -0.542 0.000 0.785 364 P CB 0.380 31.694 31.700 -0.643 0.000 0.923 365 D N 0.807 120.988 120.400 -0.366 0.000 2.671 365 D HA 0.085 4.735 4.640 0.017 0.000 0.228 365 D C -0.264 175.947 176.300 -0.148 0.000 1.102 365 D CA 0.023 53.899 54.000 -0.207 0.000 1.044 365 D CB -1.231 39.510 40.800 -0.097 0.000 1.113 365 D HN 0.183 nan 8.370 nan 0.000 0.480 366 Y N 0.714 121.036 120.300 0.037 0.000 2.712 366 Y HA 0.012 4.572 4.550 0.017 0.000 0.333 366 Y C 1.364 177.286 175.900 0.036 0.000 1.225 366 Y CA -0.266 57.857 58.100 0.038 0.000 1.499 366 Y CB 0.177 38.669 38.460 0.052 0.000 1.288 366 Y HN 0.140 nan 8.280 nan 0.000 0.575 367 D N 1.126 121.643 120.400 0.195 0.000 2.378 367 D HA 0.066 4.716 4.640 0.017 0.000 0.238 367 D C -0.412 175.956 176.300 0.114 0.000 1.180 367 D CA -0.134 53.937 54.000 0.118 0.000 0.895 367 D CB 0.747 41.603 40.800 0.093 0.000 1.192 367 D HN 0.219 nan 8.370 nan 0.000 0.438 368 V N 3.746 123.701 119.914 0.070 0.000 2.529 368 V HA 0.098 4.228 4.120 0.017 0.000 0.292 368 V C -1.865 174.253 176.094 0.041 0.000 1.028 368 V CA -1.112 61.213 62.300 0.041 0.000 1.074 368 V CB 0.462 32.288 31.823 0.005 0.000 0.958 368 V HN 0.478 nan 8.190 nan 0.000 0.481 369 P HA 0.055 nan 4.420 nan 0.000 0.264 369 P C 1.159 178.479 177.300 0.033 0.000 1.193 369 P CA 0.079 63.233 63.100 0.090 0.000 0.763 369 P CB 0.589 32.384 31.700 0.158 0.000 0.810 370 V N 3.109 123.099 119.914 0.126 0.000 2.311 370 V HA -0.314 3.816 4.120 0.017 0.000 0.259 370 V C 2.153 178.312 176.094 0.108 0.000 1.086 370 V CA 2.515 64.881 62.300 0.110 0.000 1.078 370 V CB -1.465 30.433 31.823 0.125 0.000 0.668 370 V HN 0.772 nan 8.190 nan 0.000 0.452 371 H N -1.363 117.733 119.070 0.043 0.000 2.556 371 H HA 0.098 4.664 4.556 0.016 0.000 0.268 371 H C 1.579 176.965 175.328 0.098 0.000 0.996 371 H CA 0.826 56.914 56.048 0.067 0.000 1.157 371 H CB -0.142 29.639 29.762 0.031 0.000 1.355 371 H HN 0.451 nan 8.280 nan 0.000 0.597 372 L N 0.269 121.316 121.223 -0.294 0.000 2.858 372 L HA 0.251 4.601 4.340 0.017 0.000 0.251 372 L C 0.802 177.580 176.870 -0.153 0.000 1.149 372 L CA -0.227 54.468 54.840 -0.241 0.000 0.955 372 L CB 0.424 42.307 42.059 -0.294 0.000 1.289 372 L HN -0.018 nan 8.230 nan 0.000 0.542 373 R N 0.380 120.819 120.500 -0.101 0.000 2.774 373 R HA -0.020 4.330 4.340 0.017 0.000 0.269 373 R C 0.791 177.038 176.300 -0.089 0.000 1.068 373 R CA -0.117 55.942 56.100 -0.068 0.000 1.180 373 R CB 0.392 30.676 30.300 -0.028 0.000 1.077 373 R HN -0.055 nan 8.270 nan 0.000 0.513 374 N N 0.145 118.803 118.700 -0.070 0.000 2.080 374 N HA -0.097 4.653 4.740 0.017 0.000 0.189 374 N C -0.253 175.221 175.510 -0.060 0.000 1.036 374 N CA 1.742 54.748 53.050 -0.074 0.000 0.846 374 N CB 0.154 38.611 38.487 -0.050 0.000 1.015 374 N HN 0.606 nan 8.380 nan 0.000 0.423 375 A N -0.662 122.138 122.820 -0.034 0.000 2.346 375 A HA 0.722 5.052 4.320 0.017 0.000 0.313 375 A C -2.415 175.167 177.584 -0.003 0.000 1.140 375 A CA -1.208 50.818 52.037 -0.018 0.000 0.826 375 A CB 0.392 19.385 19.000 -0.012 0.000 1.332 375 A HN 0.182 nan 8.150 nan 0.000 0.457 376 P HA 0.384 nan 4.420 nan 0.000 0.273 376 P C 0.151 177.459 177.300 0.013 0.000 1.250 376 P CA -0.115 62.996 63.100 0.018 0.000 0.793 376 P CB 0.445 32.159 31.700 0.023 0.000 1.011 389 Y N 3.491 123.834 120.300 0.070 0.000 2.620 389 Y HA 0.289 4.851 4.550 0.020 0.000 0.330 389 Y C -0.036 175.912 175.900 0.080 0.000 1.186 389 Y CA 0.093 58.250 58.100 0.096 0.000 1.467 389 Y CB 0.479 38.998 38.460 0.098 0.000 1.262 389 Y HN -0.065 nan 8.280 nan 0.000 0.550 390 R N 6.332 126.428 120.500 -0.672 0.000 2.937 390 R HA 0.123 4.473 4.340 0.017 0.000 0.264 390 R C -1.403 174.403 176.300 -0.824 0.000 1.334 390 R CA -0.663 55.105 56.100 -0.555 0.000 1.516 390 R CB -0.409 29.696 30.300 -0.326 0.000 1.187 390 R HN 0.680 nan 8.270 nan 0.000 0.609 391 Y N 1.960 121.705 120.300 -0.926 0.000 2.846 391 Y HA -0.150 4.406 4.550 0.010 0.000 0.352 391 Y C 1.016 176.784 175.900 -0.219 0.000 1.298 391 Y CA 0.381 58.205 58.100 -0.460 0.000 1.634 391 Y CB 0.405 38.838 38.460 -0.045 0.000 1.214 391 Y HN 0.644 nan 8.280 nan 0.000 0.529 392 A N 5.610 128.116 122.820 -0.525 0.000 2.015 392 A HA -0.166 4.164 4.320 0.017 0.000 0.219 392 A C 1.990 179.290 177.584 -0.474 0.000 1.163 392 A CA 1.437 53.220 52.037 -0.423 0.000 0.646 392 A CB -0.652 18.165 19.000 -0.305 0.000 0.806 392 A HN 0.963 nan 8.150 nan 0.000 0.448 393 H N 0.063 118.770 119.070 -0.606 0.000 2.457 393 H HA -0.080 4.483 4.556 0.013 0.000 0.294 393 H C 0.623 175.898 175.328 -0.088 0.000 1.064 393 H CA 1.418 57.279 56.048 -0.313 0.000 1.330 393 H CB -0.048 29.531 29.762 -0.305 0.000 1.395 393 H HN 0.432 nan 8.280 nan 0.000 0.541 394 D N 0.953 121.394 120.400 0.067 0.000 2.363 394 D HA 0.010 4.660 4.640 0.017 0.000 0.226 394 D C 0.623 176.952 176.300 0.048 0.000 1.020 394 D CA 0.435 54.512 54.000 0.128 0.000 0.892 394 D CB 0.340 41.263 40.800 0.206 0.000 0.900 394 D HN 0.556 nan 8.370 nan 0.000 0.531 395 E N -0.005 120.197 120.200 0.004 0.000 2.281 395 E HA 0.604 4.964 4.350 0.017 0.000 0.257 395 E C -0.265 176.357 176.600 0.036 0.000 0.971 395 E CA -1.106 55.296 56.400 0.003 0.000 0.839 395 E CB 1.403 31.080 29.700 -0.038 0.000 1.238 395 E HN -0.109 nan 8.360 nan 0.000 0.412 396 A N 1.804 124.651 122.820 0.045 0.000 2.540 396 A HA -0.022 4.308 4.320 0.017 0.000 0.239 396 A C 0.529 178.188 177.584 0.125 0.000 1.061 396 A CA 0.003 52.087 52.037 0.078 0.000 0.758 396 A CB -0.358 18.686 19.000 0.073 0.000 0.991 396 A HN 0.798 nan 8.150 nan 0.000 0.502 397 N N 0.275 119.060 118.700 0.142 0.000 2.713 397 N HA -0.298 4.452 4.740 0.017 0.000 0.251 397 N C 0.600 176.202 175.510 0.152 0.000 1.117 397 N CA 1.718 54.874 53.050 0.178 0.000 0.770 397 N CB -1.859 36.818 38.487 0.316 0.000 1.137 397 N HN 2.068 nan 8.380 nan 0.000 0.566 398 A N -0.986 121.895 122.820 0.101 0.000 2.704 398 A HA -0.272 4.058 4.320 0.017 0.000 0.299 398 A C -0.138 177.495 177.584 0.081 0.000 1.507 398 A CA 1.604 53.661 52.037 0.034 0.000 0.776 398 A CB -2.289 16.724 19.000 0.022 0.000 1.027 398 A HN 0.690 nan 8.150 nan 0.000 0.475 399 Y N -1.318 118.958 120.300 -0.039 0.000 2.329 399 Y HA 0.487 5.045 4.550 0.013 0.000 0.328 399 Y C 0.523 176.402 175.900 -0.036 0.000 0.992 399 Y CA -0.445 57.638 58.100 -0.028 0.000 1.151 399 Y CB 1.388 39.864 38.460 0.027 0.000 1.150 399 Y HN 0.747 nan 8.280 nan 0.000 0.450 400 A N 5.478 128.091 122.820 -0.345 0.000 3.052 400 A HA 0.444 4.774 4.320 0.017 0.000 0.266 400 A C 0.665 177.927 177.584 -0.537 0.000 1.855 400 A CA 0.286 52.110 52.037 -0.355 0.000 1.473 400 A CB -1.347 17.509 19.000 -0.240 0.000 1.038 400 A HN 0.910 nan 8.150 nan 0.000 0.619 401 A N 0.730 123.259 122.820 -0.485 0.000 2.550 401 A HA 0.405 4.735 4.320 0.017 0.000 0.263 401 A C 1.683 179.117 177.584 -0.251 0.000 1.065 401 A CA 0.925 52.752 52.037 -0.350 0.000 0.786 401 A CB -0.732 18.191 19.000 -0.128 0.000 0.985 401 A HN 2.375 nan 8.150 nan 0.000 0.518 402 G N 1.465 110.131 108.800 -0.222 0.000 2.195 402 G HA2 -0.174 3.796 3.960 0.017 0.000 0.224 402 G HA3 -0.174 3.796 3.960 0.017 0.000 0.224 402 G C 0.149 174.921 174.900 -0.213 0.000 0.990 402 G CA 0.368 45.367 45.100 -0.168 0.000 0.639 402 G HN 1.045 nan 8.290 nan 0.000 0.514 403 E N 0.465 120.499 120.200 -0.276 0.000 2.383 403 E HA 0.571 4.931 4.350 0.017 0.000 0.264 403 E C 0.035 176.441 176.600 -0.323 0.000 1.050 403 E CA -0.166 56.006 56.400 -0.380 0.000 0.896 403 E CB 1.278 30.697 29.700 -0.469 0.000 0.982 403 E HN 0.452 nan 8.360 nan 0.000 0.424 404 V N 5.211 124.900 119.914 -0.373 0.000 2.656 404 V HA 0.238 4.368 4.120 0.017 0.000 0.307 404 V C -0.592 175.435 176.094 -0.112 0.000 1.051 404 V CA -0.506 61.757 62.300 -0.062 0.000 0.893 404 V CB 1.429 33.350 31.823 0.163 0.000 0.999 404 V HN 0.774 nan 8.190 nan 0.000 0.426 405 Y N 1.806 122.241 120.300 0.225 0.000 2.453 405 Y HA 0.416 4.974 4.550 0.015 0.000 0.247 405 Y C 0.552 176.439 175.900 -0.022 0.000 1.124 405 Y CA -0.453 57.695 58.100 0.080 0.000 1.243 405 Y CB 0.405 38.853 38.460 -0.021 0.000 1.213 405 Y HN 0.443 nan 8.280 nan 0.000 0.523 406 F N 2.033 122.124 119.950 0.235 0.000 2.380 406 F HA 0.343 4.880 4.527 0.016 0.000 0.325 406 F C -1.845 174.018 175.800 0.106 0.000 1.136 406 F CA -2.636 55.449 58.000 0.142 0.000 1.171 406 F CB 0.068 39.116 39.000 0.081 0.000 1.230 406 F HN -0.202 nan 8.300 nan 0.000 0.554 407 P HA -0.002 nan 4.420 nan 0.000 0.267 407 P C -1.945 175.255 177.300 -0.166 0.000 1.200 407 P CA -0.891 62.220 63.100 0.018 0.000 0.772 407 P CB 0.082 31.708 31.700 -0.124 0.000 0.855 408 P HA -0.230 nan 4.420 nan 0.000 0.216 408 P C 0.997 178.019 177.300 -0.462 0.000 1.154 408 P CA 1.736 64.395 63.100 -0.735 0.000 0.865 408 P CB 0.079 31.295 31.700 -0.806 0.000 0.789 409 E N -0.038 119.892 120.200 -0.450 0.000 2.209 409 E HA -0.130 4.230 4.350 0.017 0.000 0.196 409 E C 1.552 177.945 176.600 -0.345 0.000 0.993 409 E CA 1.109 57.256 56.400 -0.421 0.000 0.819 409 E CB -0.607 28.719 29.700 -0.622 0.000 0.745 409 E HN 0.527 nan 8.360 nan 0.000 0.477 410 I N -4.118 116.247 120.570 -0.342 0.000 3.426 410 I HA 0.492 4.672 4.170 0.017 0.000 0.329 410 I C 0.078 176.030 176.117 -0.276 0.000 1.553 410 I CA -0.884 60.270 61.300 -0.243 0.000 1.019 410 I CB 0.468 38.375 38.000 -0.155 0.000 1.376 410 I HN -0.198 nan 8.210 nan 0.000 0.525 411 A N 1.228 123.922 122.820 -0.211 0.000 2.555 411 A HA 0.160 4.490 4.320 0.017 0.000 0.233 411 A C 1.063 178.504 177.584 -0.238 0.000 1.060 411 A CA 1.012 52.968 52.037 -0.135 0.000 0.759 411 A CB 0.260 19.212 19.000 -0.080 0.000 0.995 411 A HN 0.763 nan 8.150 nan 0.000 0.506 412 Q N -1.282 118.375 119.800 -0.239 0.000 2.311 412 Q HA -0.155 4.195 4.340 0.017 0.000 0.178 412 Q C 0.283 176.054 176.000 -0.382 0.000 0.596 412 Q CA 1.244 56.910 55.803 -0.228 0.000 1.377 412 Q CB -2.059 26.604 28.738 -0.125 0.000 1.372 412 Q HN 0.961 nan 8.270 nan 0.000 0.896 413 T N 1.651 115.792 114.554 -0.688 0.000 2.819 413 T HA -0.042 4.318 4.350 0.017 0.000 0.282 413 T C 0.085 174.344 174.700 -0.735 0.000 1.013 413 T CA 0.632 62.233 62.100 -0.833 0.000 1.159 413 T CB 0.311 68.383 68.868 -1.326 0.000 1.007 413 T HN 0.106 nan 8.240 nan 0.000 0.514 414 R N 2.279 122.480 120.500 -0.499 0.000 2.534 414 R HA 0.307 4.657 4.340 0.017 0.000 0.301 414 R C -0.515 175.589 176.300 -0.326 0.000 0.961 414 R CA -0.486 55.385 56.100 -0.382 0.000 0.871 414 R CB 1.473 31.614 30.300 -0.265 0.000 1.170 414 R HN 0.681 nan 8.270 nan 0.000 0.446 415 Y N 1.019 121.342 120.300 0.039 0.000 2.581 415 Y HA 0.129 4.689 4.550 0.016 0.000 0.271 415 Y C 0.245 176.252 175.900 0.178 0.000 1.100 415 Y CA -0.122 58.090 58.100 0.186 0.000 1.281 415 Y CB 0.180 38.769 38.460 0.214 0.000 1.237 415 Y HN 0.444 nan 8.280 nan 0.000 0.514 416 Y N 0.985 121.239 120.300 -0.076 0.000 2.385 416 Y HA 0.489 5.049 4.550 0.016 0.000 0.341 416 Y C -1.789 173.901 175.900 -0.350 0.000 0.965 416 Y CA -2.328 55.741 58.100 -0.051 0.000 1.180 416 Y CB -0.069 38.400 38.460 0.014 0.000 1.139 416 Y HN -0.081 nan 8.280 nan 0.000 0.502 417 F N 8.277 128.051 119.950 -0.294 0.000 2.434 417 F HA 0.430 4.967 4.527 0.018 0.000 0.367 417 F C -2.125 173.407 175.800 -0.447 0.000 1.093 417 F CA -2.307 55.512 58.000 -0.301 0.000 1.085 417 F CB 0.850 39.791 39.000 -0.099 0.000 1.322 417 F HN 0.429 nan 8.300 nan 0.000 0.452 418 P HA 0.098 nan 4.420 nan 0.000 0.269 418 P C 0.275 177.522 177.300 -0.088 0.000 1.209 418 P CA -0.111 62.766 63.100 -0.373 0.000 0.776 418 P CB 0.856 32.377 31.700 -0.298 0.000 0.876 419 T N -0.929 113.614 114.554 -0.019 0.000 2.771 419 T HA 0.126 4.486 4.350 0.017 0.000 0.290 419 T C 1.070 175.778 174.700 0.013 0.000 1.005 419 T CA -0.469 61.640 62.100 0.015 0.000 0.944 419 T CB -0.057 68.832 68.868 0.035 0.000 1.147 419 T HN 0.446 nan 8.240 nan 0.000 0.534 420 N N -1.090 117.620 118.700 0.017 0.000 2.251 420 N HA 0.106 4.856 4.740 0.017 0.000 0.217 420 N C 0.050 175.571 175.510 0.018 0.000 1.124 420 N CA -0.451 52.609 53.050 0.016 0.000 0.843 420 N CB -0.261 38.235 38.487 0.014 0.000 1.024 420 N HN 0.464 nan 8.380 nan 0.000 0.501 421 R N -0.013 120.501 120.500 0.023 0.000 2.457 421 R HA 0.532 4.882 4.340 0.017 0.000 0.284 421 R C 1.029 177.345 176.300 0.026 0.000 1.024 421 R CA 0.306 56.419 56.100 0.021 0.000 1.025 421 R CB 0.965 31.279 30.300 0.023 0.000 1.063 421 R HN 0.254 nan 8.270 nan 0.000 0.493 422 G N 1.733 110.543 108.800 0.018 0.000 2.582 422 G HA2 -0.354 3.616 3.960 0.017 0.000 0.288 422 G HA3 -0.354 3.616 3.960 0.017 0.000 0.288 422 G C 0.702 175.618 174.900 0.028 0.000 1.247 422 G CA 0.161 45.274 45.100 0.020 0.000 0.972 422 G HN 0.575 nan 8.290 nan 0.000 0.557 423 L N 0.912 122.158 121.223 0.038 0.000 2.456 423 L HA 0.030 4.380 4.340 0.017 0.000 0.224 423 L C 2.669 179.568 176.870 0.049 0.000 1.148 423 L CA 1.423 56.287 54.840 0.039 0.000 0.825 423 L CB -0.323 41.761 42.059 0.043 0.000 0.937 423 L HN 0.657 nan 8.230 nan 0.000 0.450 424 E N -0.260 119.974 120.200 0.057 0.000 2.358 424 E HA -0.100 4.260 4.350 0.017 0.000 0.195 424 E C 2.133 178.756 176.600 0.039 0.000 1.010 424 E CA 0.531 56.971 56.400 0.067 0.000 0.856 424 E CB 0.030 29.778 29.700 0.079 0.000 0.795 424 E HN 0.553 nan 8.360 nan 0.000 0.504 425 G N 2.010 110.826 108.800 0.028 0.000 2.480 425 G HA2 -0.279 3.691 3.960 0.017 0.000 0.216 425 G HA3 -0.279 3.691 3.960 0.017 0.000 0.216 425 G C 1.540 176.449 174.900 0.017 0.000 1.200 425 G CA 0.497 45.608 45.100 0.018 0.000 0.782 425 G HN 0.072 nan 8.290 nan 0.000 0.554 426 K N 0.057 120.465 120.400 0.013 0.000 2.211 426 K HA 0.027 4.357 4.320 0.017 0.000 0.204 426 K C 2.454 179.063 176.600 0.014 0.000 1.047 426 K CA 0.639 56.929 56.287 0.004 0.000 0.935 426 K CB -0.229 32.269 32.500 -0.004 0.000 0.728 426 K HN 0.409 nan 8.250 nan 0.000 0.452 427 I N 0.143 120.735 120.570 0.036 0.000 2.286 427 I HA -0.151 4.029 4.170 0.017 0.000 0.245 427 I C 2.464 178.614 176.117 0.056 0.000 1.104 427 I CA 1.131 62.468 61.300 0.062 0.000 1.397 427 I CB -0.516 37.553 38.000 0.116 0.000 1.072 427 I HN 0.182 nan 8.210 nan 0.000 0.417 428 G N 0.384 109.204 108.800 0.032 0.000 2.446 428 G HA2 -0.243 3.727 3.960 0.017 0.000 0.217 428 G HA3 -0.243 3.727 3.960 0.017 0.000 0.217 428 G C 1.499 176.420 174.900 0.036 0.000 1.168 428 G CA 0.712 45.822 45.100 0.016 0.000 0.771 428 G HN 0.393 nan 8.290 nan 0.000 0.551 429 E N 0.057 120.278 120.200 0.034 0.000 2.051 429 E HA -0.118 4.242 4.350 0.017 0.000 0.192 429 E C 2.364 179.008 176.600 0.073 0.000 0.991 429 E CA 1.035 57.462 56.400 0.046 0.000 0.799 429 E CB -0.117 29.594 29.700 0.019 0.000 0.748 429 E HN 0.425 nan 8.360 nan 0.000 0.449 430 K N 1.046 121.472 120.400 0.044 0.000 2.032 430 K HA -0.173 4.157 4.320 0.017 0.000 0.209 430 K C 2.147 178.814 176.600 0.113 0.000 1.048 430 K CA 1.138 57.461 56.287 0.059 0.000 0.927 430 K CB -0.112 32.392 32.500 0.007 0.000 0.712 430 K HN 0.111 nan 8.250 nan 0.000 0.441 431 L N 0.263 121.531 121.223 0.075 0.000 2.131 431 L HA -0.142 4.208 4.340 0.017 0.000 0.210 431 L C 2.584 179.495 176.870 0.069 0.000 1.092 431 L CA 1.063 55.940 54.840 0.062 0.000 0.759 431 L CB -0.478 41.614 42.059 0.054 0.000 0.903 431 L HN 0.294 nan 8.230 nan 0.000 0.435 432 A N -0.840 122.033 122.820 0.088 0.000 1.929 432 A HA -0.236 4.094 4.320 0.017 0.000 0.216 432 A C 1.985 179.638 177.584 0.114 0.000 1.176 432 A CA 1.024 53.112 52.037 0.084 0.000 0.628 432 A CB -0.769 18.280 19.000 0.081 0.000 0.816 432 A HN 0.592 nan 8.150 nan 0.000 0.444 433 W N 0.732 122.013 121.300 -0.031 0.000 2.379 433 W HA -0.097 4.570 4.660 0.010 0.000 0.307 433 W C 1.751 178.241 176.519 -0.048 0.000 1.200 433 W CA 1.728 59.051 57.345 -0.035 0.000 1.297 433 W CB -0.312 29.118 29.460 -0.049 0.000 1.140 433 W HN 0.234 nan 8.180 nan 0.000 0.507 434 L N 0.675 121.925 121.223 0.045 0.000 1.990 434 L HA -0.298 4.052 4.340 0.017 0.000 0.213 434 L C 2.676 179.509 176.870 -0.061 0.000 1.072 434 L CA 1.855 56.570 54.840 -0.210 0.000 0.755 434 L CB -1.546 40.334 42.059 -0.298 0.000 0.889 434 L HN 0.133 nan 8.230 nan 0.000 0.432 435 A N -0.674 122.147 122.820 0.001 0.000 1.972 435 A HA -0.241 4.089 4.320 0.017 0.000 0.219 435 A C 2.297 179.867 177.584 -0.023 0.000 1.169 435 A CA 1.710 53.767 52.037 0.034 0.000 0.635 435 A CB -0.523 18.499 19.000 0.036 0.000 0.810 435 A HN 0.533 nan 8.150 nan 0.000 0.446 436 E N -0.526 119.619 120.200 -0.091 0.000 2.110 436 E HA -0.248 4.112 4.350 0.017 0.000 0.193 436 E C 1.888 178.371 176.600 -0.194 0.000 0.988 436 E CA 1.252 57.570 56.400 -0.136 0.000 0.804 436 E CB -0.140 29.462 29.700 -0.162 0.000 0.745 436 E HN 0.564 nan 8.360 nan 0.000 0.458 437 Q N 1.100 120.721 119.800 -0.298 0.000 2.020 437 Q HA -0.168 4.182 4.340 0.017 0.000 0.202 437 Q C 1.897 177.847 176.000 -0.083 0.000 0.982 437 Q CA 1.445 57.102 55.803 -0.243 0.000 0.838 437 Q CB -0.565 28.021 28.738 -0.252 0.000 0.899 437 Q HN 0.432 nan 8.270 nan 0.000 0.423 438 D N 0.518 120.922 120.400 0.007 0.000 2.133 438 D HA -0.203 4.447 4.640 0.017 0.000 0.192 438 D C 1.966 178.243 176.300 -0.038 0.000 1.001 438 D CA 1.434 55.431 54.000 -0.005 0.000 0.844 438 D CB -0.004 40.827 40.800 0.052 0.000 0.944 438 D HN 0.198 nan 8.370 nan 0.000 0.447 439 Q N 0.555 120.332 119.800 -0.039 0.000 2.119 439 Q HA -0.034 4.316 4.340 0.017 0.000 0.201 439 Q C 1.126 177.098 176.000 -0.048 0.000 0.972 439 Q CA 0.977 56.758 55.803 -0.037 0.000 0.847 439 Q CB -0.006 28.713 28.738 -0.032 0.000 0.903 439 Q HN 0.130 nan 8.270 nan 0.000 0.433 440 N N -0.254 118.408 118.700 -0.064 0.000 2.362 440 N HA 0.014 4.764 4.740 0.017 0.000 0.204 440 N C -0.671 174.801 175.510 -0.063 0.000 1.166 440 N CA 0.137 53.150 53.050 -0.061 0.000 0.831 440 N CB 0.354 38.798 38.487 -0.072 0.000 1.008 440 N HN 0.024 nan 8.380 nan 0.000 0.472 441 S N 1.640 117.299 115.700 -0.067 0.000 2.499 441 S HA 0.289 4.769 4.470 0.017 0.000 0.279 441 S C -1.299 173.259 174.600 -0.070 0.000 1.219 441 S CA -1.439 56.717 58.200 -0.074 0.000 1.062 441 S CB 1.318 64.462 63.200 -0.094 0.000 0.978 441 S HN 0.023 nan 8.310 nan 0.000 0.489 442 P HA 0.105 nan 4.420 nan 0.000 0.222 442 P C -0.113 177.142 177.300 -0.076 0.000 1.153 442 P CA 0.741 63.804 63.100 -0.061 0.000 0.798 442 P CB -0.013 31.656 31.700 -0.052 0.000 0.796 443 I N 0.581 121.094 120.570 -0.095 0.000 2.339 443 I HA 0.259 4.439 4.170 0.017 0.000 0.290 443 I C 0.422 176.451 176.117 -0.147 0.000 0.994 443 I CA -0.458 60.770 61.300 -0.121 0.000 1.191 443 I CB 1.280 39.203 38.000 -0.129 0.000 1.343 443 I HN -0.302 nan 8.210 nan 0.000 0.458 444 K N 5.606 125.913 120.400 -0.156 0.000 2.427 444 K HA 0.523 4.853 4.320 0.017 0.000 0.252 444 K C -0.806 175.641 176.600 -0.255 0.000 0.931 444 K CA -1.183 55.000 56.287 -0.174 0.000 0.793 444 K CB 2.775 35.209 32.500 -0.110 0.000 1.211 444 K HN 0.354 nan 8.250 nan 0.000 0.426 445 R N 2.022 122.296 120.500 -0.376 0.000 2.442 445 R HA 0.142 4.492 4.340 0.017 0.000 0.291 445 R C -0.809 175.173 176.300 -0.531 0.000 1.069 445 R CA 0.808 56.489 56.100 -0.699 0.000 1.022 445 R CB -0.217 29.471 30.300 -1.020 0.000 0.976 445 R HN 0.547 nan 8.270 nan 0.000 0.443 446 Y N 0.000 120.237 120.300 -0.105 0.000 2.660 446 Y HA 0.000 4.561 4.550 0.019 0.000 0.201 446 Y CA 0.000 58.058 58.100 -0.071 0.000 1.940 446 Y CB 0.000 38.426 38.460 -0.057 0.000 1.050 446 Y HN 0.000 nan 8.280 nan 0.000 0.758